#------------------------------------------------------------------------------ #$Date: 2025-02-06 01:11:20 +0200 (Thu, 06 Feb 2025) $ #$Revision: 297604 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573851.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573851 loop_ _publ_author_name 'Thum, Stefan' 'Townrow, Oliver' 'Langer, Jens' 'Harder, Sjoerd' _publ_section_title ; Tuning the Selectivity of P4 Reduction at Alkaline-Earth Metal Centres ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC08502G _journal_year 2025 _chemical_formula_moiety 'C116 H164 Mg4 N8 P8, C6 H6' _chemical_formula_sum 'C122 H170 Mg4 N8 P8' _chemical_formula_weight 2093.65 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-12-03 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-12-04 deposited with the CCDC. 2025-02-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 118.570(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.4049(5) _cell_length_b 18.7396(2) _cell_length_c 27.4993(5) _cell_measurement_reflns_used 18586 _cell_measurement_temperature 99.98(19) _cell_measurement_theta_max 72.6050 _cell_measurement_theta_min 4.0630 _cell_volume 11950.2(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.98(19) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2903 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -65.00 -38.00 1.00 10.00 -- -41.15 125.00 0.00 27 2 \w -115.00 -18.00 1.00 10.00 -- -41.15 -38.00-120.00 97 3 \w -110.00 -25.00 1.00 10.00 -- -41.15 -38.00 -30.00 85 4 \w -21.00 5.00 1.00 10.00 -- 41.15 -77.00 150.00 26 5 \w 47.00 74.00 1.00 10.00 -- 41.15 -77.00 150.00 27 6 \w 76.00 178.00 1.00 40.00 -- 104.66 30.00-120.00 102 7 \w 144.00 176.00 1.00 40.00 -- 104.66 125.00 -90.00 32 8 \w 138.00 166.00 1.00 40.00 -- 104.66 30.00 -90.00 28 9 \w 42.00 130.00 1.00 40.00 -- 104.66 -45.00 60.00 88 10 \w 36.00 100.00 1.00 40.00 -- 104.66 -94.00 30.00 64 11 \w 22.00 102.00 1.00 40.00 -- 104.66 -94.00 -30.00 80 12 \w 134.00 176.00 1.00 40.00 -- 104.66 77.00 120.00 42 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0649616000 _diffrn_orient_matrix_UB_12 -0.0169384000 _diffrn_orient_matrix_UB_13 -0.0280079000 _diffrn_orient_matrix_UB_21 -0.0069821000 _diffrn_orient_matrix_UB_22 0.0288851000 _diffrn_orient_matrix_UB_23 -0.0553280000 _diffrn_orient_matrix_UB_31 0.0120242000 _diffrn_orient_matrix_UB_32 -0.0751022000 _diffrn_orient_matrix_UB_33 -0.0148961000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_unetI/netI 0.0400 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 48510 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.583 _diffrn_reflns_theta_min 3.660 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.672 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.528 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.164 _exptl_crystal_description block _exptl_crystal_F_000 4504 _exptl_crystal_size_max 0.311 _exptl_crystal_size_mid 0.077 _exptl_crystal_size_min 0.063 _refine_diff_density_max 0.508 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1636 _refine_ls_number_reflns 23050 _refine_ls_number_restraints 3246 _refine_ls_restrained_S_all 0.965 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0441 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+6.4649P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1072 _refine_ls_wR_factor_ref 0.1163 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18684 _reflns_number_total 23050 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08502g2.cif _cod_data_source_block hasj240610a _cod_database_code 1573851 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula C122H170Mg4N8P8 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N1-C6 \\sim N1-C6A \\sim N2-C18 \\sim N2-C18A with sigma of 0.02 C23-C18 \\sim C23A-C18A \\sim C19A-C18A \\sim C19-C18 \\sim C7-C6 \\sim C7A-C6A \\sim C6-C11 \\sim C6A-C11A with sigma of 0.02 C8-C7 \\sim C8A-C7A \\sim C11-C10 \\sim C11A-C10A \\sim C23-C22 \\sim C23A-C22A \\sim C20A-C19A \\sim C20- C19 with sigma of 0.02 C9A-C8A \\sim C9-C8 \\sim C9-C10 \\sim C9A-C10A \\sim C21A-C20A \\sim C21-C20 \\sim C22-C21 \\sim C22A-C21A with sigma of 0.02 C24A-C19A \\sim C24-C19 \\sim C27-C23 \\sim C27A-C23A \\sim C7A-C12A \\sim C7-C12 \\sim C15A-C11A ~ C15-C11 \\sim C70A-C65 \\sim C70-C65 \\sim C44-C40 \\sim C44A-C40 with sigma of 0.02 C25-C24 \\sim C25A-C24A \\sim C26A-C24A \\sim C26-C24 \\sim C28A-C27A \\sim C28-C27 \\sim C29A-C27A ~ C29-C27 \\sim C14A-C12A \\sim C14-C12 \\sim C13-C12 \\sim C13A-C12A \\sim C17-C15 \\sim C17A-C15A ~ C16A-C15A \\sim C16-C15 \\sim C72A-C70A \\sim C72-C70 \\sim C71-C70 \\sim C71A-C70A \\sim C46-C44 ~ C46A-C44A \\sim C45A-C44A \\sim C45-C44 with sigma of 0.02 C17A-C16A \\sim C17-C16 \\sim C13-C14 \\sim C13A-C14A \\sim C26-C25 \\sim C26A-C25A \\sim C29A-C28A ~ C28-C29 \\sim C71A-C72A \\sim C71-C72 \\sim C46A-C45A \\sim C46-C45 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C40 \\sim C44 \\sim C45 \\sim C46 \\sim C44A \\sim C45A \\sim C46A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A C65 \\sim C70 \\sim C71 \\sim C72 \\sim C70A \\sim C71A \\sim C72A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A: within 3A with sigma of 0.03 and sigma for terminal atoms of 0.06 within 3A C70 \\sim C70A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C18A) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C40, C44A, C45A, C46A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C65, C70, C71, C72, C70A, C71A, C72A with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003 C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C29, C27, C28, C23 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003 5. Others Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)= Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1) Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)= Sof(H46B)=Sof(H46C)=FVAR(1) Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)= Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)= Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27A)= Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)= Sof(H29F)=1-FVAR(2) Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)= Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)= Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)= Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(2) Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72A)= Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(3) Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)= Sof(H72B)=Sof(H72C)=FVAR(3) Sof(C122)=Sof(H122)=Sof(C121)=Sof(H121)=Sof(C120)=Sof(H120)=Sof(C119)= Sof(H119)=Sof(C118)=Sof(H118)=Sof(C117)=Sof(H117)=1-FVAR(4) Sof(C123)=Sof(H123)=Sof(C128)=Sof(H128)=Sof(C127)=Sof(H127)=Sof(C126)= Sof(H126)=Sof(C125)=Sof(H125)=Sof(C124)=Sof(H124)=FVAR(4) Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10M)= Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)= Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15A)=Sof(C16A)= Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(5) Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)= Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)= Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)= Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(5) 6.a Ternary CH refined with riding coordinates: C41(H41), C53(H53), C56(H56), C73(H73), C82(H82), C85(H85), C99(H99), C102(H102), C111(H111), C114(H114), C12(H12), C15(H15), C24(H24), C27(H27), C44(H44), C70(H70), C12A(H12A), C15A(H15A), C24A(H24A), C27A(H27A), C44A(H44A), C70A(H70A) 6.b Aromatic/amide H refined with riding coordinates: C3(H3), C32(H32), C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51), C61(H61), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80), C90(H90), C95(H95), C96(H96), C97(H97), C107(H107), C108(H108), C109(H109), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C8A(H8A), C9A(H9A), C10A(H10M), C20A(H20A), C21A(H21A), C22A(H22A), C122(H122), C121(H121), C120(H120), C119(H119), C118(H118), C117(H117), C123(H123), C128(H128), C127(H127), C126(H126), C125(H125), C124(H124) 6.c Fitted hexagon refined as free rotating group: C122(C121,C120,C119,C118,C117), C123(C128,C127,C126,C125,C124) 6.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C54(H54A,H54B,H54C), C55(H55A,H55B, H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C63(H63A, H63B,H63C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B, H88C), C92(H92A,H92B,H92C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C112(H11A,H11B,H11C), C113(H11D, H11E,H11F), C115(H11G,H11H,H11I), C116(H11J,H11K,H11L), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B, H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C45(H45A, H45B,H45C), C46(H46A,H46B,H46C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D, H17E,H17F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C71A(H71D, H71E,H71F), C72A(H72D,H72E,H72F) ; _shelx_res_file ; TITL hasj240610a_a.res in P2(1)/c hasj240610a.res created by SHELXL-2019/3 at 16:49:22 on 03-Dec-2024 REM Old TITL hasj240610a in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.147, Rweak 0.010, Alpha 0.045 REM 0.320 for 746 systematic absences, Orientation as input REM Formula found by SHELXT: C122 N8 P12 CELL 1.54184 26.404907 18.739574 27.499318 90 118.5702 90 ZERR 4 0.000534 0.000243 0.000532 0 0.0026 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Mg N P UNIT 488 680 16 32 32 SIMU C40 C44 C45 C46 C44A > C46A RIGU C40 C44A > C46A SIMU 0.02 0.04 4 C18 > C29 C18A > C29A SIMU 0.02 0.04 4 C65 C70 C71 C72 C70A > C72A RIGU 0.003 0.003 C65 C70 C71 C72 C70A > C72A RIGU C19 > C29 C19A > C29A ISOR 0.01 0.02 C18A C18 SIMU 0.02 0.04 4 C117 C118 C119 C120 C121 C122 C123 C124 C125 C126 C127 C128 SIMU 0.03 0.06 3 C6 > C17 C6A > C17A SADI N1 C6 N1 C6A N2 C18 N2 C18A SADI C23 C18 C23A C18A C19A C18A C19 C18 C7 C6 C7A C6A C6 C11 C6A C11A SADI C8 C7 C8A C7A C11 C10 C11A C10A C23 C22 C23A C22A C20A C19A C20 C19 SADI C9A C8A C9 C8 C9 C10 C9A C10A C21A C20A C21 C20 C22 C21 C22A C21A SADI C24A C19A C24 C19 C27 C23 C27A C23A C7A C12A C7 C12 C15A C11A C15 C11 = C70A C65 C70 C65 C44 C40 C44A C40 SADI C25 C24 C25A C24A C26A C24A C26 C24 C28A C27A C28 C27 C29A C27A C29 = C27 C14A C12A C14 C12 C13 C12 C13A C12A C17 C15 C17A C15A C16A C15A C16 C15 = C72A C70A C72 C70 C71 C70 C71A C70A C46 C44 C46A C44A C45A C44A C45 C44 SADI C17A C16A C17 C16 C13 C14 C13A C14A C26 C25 C26A C25A C29A C28A C28 = C29 C71A C72A C71 C72 C46A C45A C46 C45 SIMU 0.01 0.02 2 C70 C70A RIGU 0.003 0.003 C29 C27 C28 C23 L.S. 20 0 0 PLAN 41 TEMP -173 CONF FREE P6 Mg4 FREE P8 Mg1 FREE P4 Mg3 FREE Mg3 C60 FREE Mg1 C4 BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.055500 6.464900 FVAR 1.96010 0.74923 0.59960 0.78387 0.23376 0.55239 P1 5 0.661587 0.813725 0.734003 11.00000 0.02221 0.01998 = 0.02072 0.00126 0.01127 0.00186 P2 5 0.709446 0.806432 0.686426 11.00000 0.02666 0.02225 = 0.01778 0.00472 0.01144 0.00524 P3 5 0.788917 0.853080 0.754111 11.00000 0.02444 0.01999 = 0.02325 0.00226 0.01449 0.00106 P4 5 0.806208 0.768693 0.815967 11.00000 0.02238 0.02308 = 0.01756 0.00084 0.00936 -0.00086 P5 5 0.820570 0.686609 0.765936 11.00000 0.02020 0.01992 = 0.01872 0.00329 0.00914 0.00176 P6 5 0.733021 0.687999 0.694612 11.00000 0.02413 0.02197 = 0.01595 0.00132 0.00889 0.00404 P7 5 0.694059 0.647165 0.744439 11.00000 0.01930 0.02003 = 0.01925 0.00173 0.00781 0.00062 P8 5 0.716163 0.740047 0.801035 11.00000 0.02352 0.02290 = 0.01760 0.00139 0.01122 0.00004 MG1 3 0.590445 0.702990 0.706823 11.00000 0.01956 0.02318 = 0.02216 -0.00005 0.01012 0.00033 MG2 3 0.714314 0.940429 0.760873 11.00000 0.02427 0.02007 = 0.02282 0.00271 0.01225 0.00280 MG3 3 0.878458 0.788591 0.751057 11.00000 0.02810 0.02434 = 0.02916 0.00588 0.01904 0.00327 MG4 3 0.783317 0.560126 0.779816 11.00000 0.02129 0.02004 = 0.01923 0.00287 0.00754 0.00146 N1 4 0.556436 0.671717 0.757911 11.00000 0.02287 0.02458 = 0.02240 -0.00101 0.01160 -0.00035 N2 4 0.519169 0.677196 0.633180 11.00000 0.02069 0.02583 = 0.02129 0.00321 0.00857 0.00201 N3 4 0.678562 1.019118 0.701513 11.00000 0.02746 0.02163 = 0.02525 0.00491 0.01319 0.00078 N4 4 0.724909 1.006827 0.824831 11.00000 0.02332 0.02894 = 0.02344 0.00063 0.00970 0.00227 N5 4 0.907698 0.810958 0.695792 11.00000 0.04033 0.02614 = 0.03652 0.00548 0.02695 0.00178 N6 4 0.958073 0.801654 0.820560 11.00000 0.02679 0.03312 = 0.03431 0.00897 0.01793 0.00211 N7 4 0.821133 0.492201 0.846409 11.00000 0.02452 0.02909 = 0.02277 0.00708 0.00641 -0.00049 N8 4 0.779973 0.484645 0.722966 11.00000 0.02238 0.02132 = 0.02513 0.00104 0.01096 0.00153 C1 1 0.497773 0.580438 0.774158 11.00000 0.03069 0.03060 = 0.03097 0.00168 0.01582 -0.00604 AFIX 137 H1A 2 0.522458 0.539666 0.793539 11.00000 -1.50000 H1B 2 0.458294 0.563768 0.750320 11.00000 -1.50000 H1C 2 0.497966 0.614473 0.801302 11.00000 -1.50000 AFIX 0 C2 1 0.520393 0.616695 0.739012 11.00000 0.02175 0.02324 = 0.02588 0.00474 0.01137 0.00453 C3 1 0.498238 0.587974 0.685272 11.00000 0.02803 0.02235 = 0.02872 0.00202 0.00958 -0.00240 AFIX 43 H3 2 0.484879 0.540200 0.681716 11.00000 -1.20000 AFIX 0 C4 1 0.492588 0.617892 0.636295 11.00000 0.02380 0.02744 = 0.02331 0.00072 0.00638 -0.00051 C5 1 0.450304 0.580067 0.583468 11.00000 0.05643 0.04982 = 0.02659 -0.00299 0.00816 -0.02612 AFIX 137 H5A 2 0.417454 0.611505 0.561777 11.00000 -1.50000 H5B 2 0.436621 0.536276 0.592879 11.00000 -1.50000 H5C 2 0.469562 0.568021 0.561670 11.00000 -1.50000 AFIX 0 C30 1 0.624510 1.132607 0.666760 11.00000 0.06374 0.03104 = 0.04153 0.01452 0.02682 0.01807 AFIX 137 H30A 2 0.652666 1.169336 0.670758 11.00000 -1.50000 H30B 2 0.593232 1.154363 0.671226 11.00000 -1.50000 H30C 2 0.608674 1.110905 0.629942 11.00000 -1.50000 AFIX 0 C31 1 0.653936 1.075508 0.710773 11.00000 0.02851 0.02669 = 0.03122 0.00724 0.01385 0.00345 C32 1 0.654752 1.090476 0.761227 11.00000 0.02680 0.03087 = 0.03347 0.00337 0.01520 0.00708 AFIX 43 H32 2 0.626476 1.123559 0.759044 11.00000 -1.20000 AFIX 0 C33 1 0.691048 1.063815 0.814047 11.00000 0.02525 0.02887 = 0.03164 -0.00194 0.01560 -0.00081 C34 1 0.691705 1.108100 0.860779 11.00000 0.04104 0.03689 = 0.03611 -0.00560 0.01805 0.00545 AFIX 137 H34A 2 0.701545 1.077438 0.892948 11.00000 -1.50000 H34B 2 0.653531 1.129190 0.848460 11.00000 -1.50000 H34C 2 0.720462 1.146170 0.871001 11.00000 -1.50000 AFIX 0 C35 1 0.680859 1.020314 0.650136 11.00000 0.03932 0.01799 = 0.02843 0.00573 0.01808 0.00345 C36 1 0.636405 0.988610 0.602458 11.00000 0.03972 0.02277 = 0.02928 0.00688 0.01283 0.00486 C37 1 0.636493 0.998571 0.552135 11.00000 0.05478 0.02937 = 0.02750 0.00450 0.01358 0.00946 AFIX 43 H37 2 0.606518 0.978221 0.519339 11.00000 -1.20000 AFIX 0 C38 1 0.679356 1.037446 0.549249 11.00000 0.07189 0.03228 = 0.03439 0.00704 0.03251 0.01064 AFIX 43 H38 2 0.677924 1.045352 0.514489 11.00000 -1.20000 AFIX 0 C39 1 0.724215 1.064758 0.596871 11.00000 0.06429 0.02954 = 0.04828 0.00565 0.04089 0.00175 AFIX 43 H39 2 0.754247 1.090013 0.594665 11.00000 -1.20000 AFIX 0 C40 1 0.726526 1.056142 0.648346 11.00000 0.04600 0.02408 = 0.03721 0.00149 0.02629 -0.00190 C41 1 0.588502 0.946030 0.604282 11.00000 0.03521 0.03615 = 0.03338 0.00840 0.00591 -0.00231 AFIX 13 H41 2 0.603309 0.928776 0.643147 11.00000 -1.20000 AFIX 0 C42 1 0.571941 0.880379 0.566841 11.00000 0.04925 0.03765 = 0.04150 0.00641 0.00437 -0.00744 AFIX 137 H42A 2 0.551086 0.895415 0.528011 11.00000 -1.50000 H42B 2 0.547216 0.849147 0.575039 11.00000 -1.50000 H42C 2 0.606900 0.854463 0.573456 11.00000 -1.50000 AFIX 0 C43 1 0.535102 0.991801 0.589817 11.00000 0.04488 0.05426 = 0.08448 0.00325 0.02518 0.00051 AFIX 137 H43A 2 0.544106 1.027103 0.619124 11.00000 -1.50000 H43B 2 0.503499 0.961186 0.586464 11.00000 -1.50000 H43C 2 0.523532 1.016401 0.554608 11.00000 -1.50000 AFIX 0 C47 1 0.768539 0.998779 0.881868 11.00000 0.03003 0.03375 = 0.02573 -0.00226 0.01163 0.00675 C48 1 0.816957 1.044072 0.903240 11.00000 0.02910 0.04768 = 0.03517 -0.00155 0.00864 0.00272 C49 1 0.856835 1.038343 0.959523 11.00000 0.03028 0.06492 = 0.03578 -0.00793 0.00487 0.00178 AFIX 43 H49 2 0.889650 1.068689 0.974893 11.00000 -1.20000 AFIX 0 C50 1 0.849451 0.989482 0.993162 11.00000 0.04039 0.06779 = 0.02435 -0.00571 0.00877 0.01643 AFIX 43 H50 2 0.876724 0.986908 1.031404 11.00000 -1.20000 AFIX 0 C51 1 0.802376 0.944326 0.971182 11.00000 0.05214 0.05153 = 0.02341 0.00041 0.01894 0.01679 AFIX 43 H51 2 0.798007 0.910300 0.994518 11.00000 -1.20000 AFIX 0 C52 1 0.761021 0.947712 0.915250 11.00000 0.03978 0.03652 = 0.02370 -0.00303 0.01665 0.00904 C53 1 0.827625 1.096821 0.866978 11.00000 0.03158 0.06280 = 0.04584 0.00602 0.00637 -0.01020 AFIX 13 H53 2 0.790134 1.104374 0.832546 11.00000 -1.20000 AFIX 0 C54 1 0.869909 1.065135 0.849871 11.00000 0.06668 0.12322 = 0.07380 0.03664 0.04213 0.01464 AFIX 137 H54A 2 0.907505 1.058444 0.882757 11.00000 -1.50000 H54B 2 0.874041 1.097619 0.824058 11.00000 -1.50000 H54C 2 0.855369 1.018969 0.831797 11.00000 -1.50000 AFIX 0 C55 1 0.848942 1.168924 0.893552 11.00000 0.11344 0.08144 = 0.08400 -0.00320 0.03034 -0.04913 AFIX 137 H55A 2 0.821950 1.188657 0.905055 11.00000 -1.50000 H55B 2 0.851622 1.201212 0.866840 11.00000 -1.50000 H55C 2 0.887078 1.163667 0.925995 11.00000 -1.50000 AFIX 0 C56 1 0.707817 0.900330 0.892381 11.00000 0.05695 0.03499 = 0.02422 -0.00364 0.02200 -0.00188 AFIX 13 H56 2 0.696048 0.891200 0.852551 11.00000 -1.20000 AFIX 0 C57 1 0.718793 0.827980 0.920898 11.00000 0.08488 0.04018 = 0.03531 0.00193 0.03654 0.00124 AFIX 137 H57A 2 0.723550 0.834074 0.958248 11.00000 -1.50000 H57B 2 0.753902 0.806964 0.923296 11.00000 -1.50000 H57C 2 0.685989 0.796349 0.899497 11.00000 -1.50000 AFIX 0 C58 1 0.657370 0.937977 0.894136 11.00000 0.04642 0.04748 = 0.05835 -0.00703 0.02717 -0.00933 AFIX 137 H58A 2 0.624464 0.905300 0.881073 11.00000 -1.50000 H58B 2 0.646425 0.980205 0.870224 11.00000 -1.50000 H58C 2 0.668873 0.952564 0.932238 11.00000 -1.50000 AFIX 0 C59 1 0.952203 0.910176 0.669416 11.00000 0.11057 0.04062 = 0.04969 -0.00961 0.05684 -0.03205 AFIX 137 H59A 2 0.916196 0.908946 0.634245 11.00000 -1.50000 H59B 2 0.983582 0.890603 0.664028 11.00000 -1.50000 H59C 2 0.961203 0.959599 0.682385 11.00000 -1.50000 AFIX 0 C60 1 0.945397 0.865606 0.712383 11.00000 0.06102 0.02717 = 0.04268 0.00111 0.03773 -0.00757 C61 1 0.981229 0.884400 0.767071 11.00000 0.06776 0.03475 = 0.04865 -0.00059 0.03858 -0.01851 AFIX 43 H61 2 0.999866 0.929281 0.772307 11.00000 -1.20000 AFIX 0 C62 1 0.994279 0.846646 0.816476 11.00000 0.03942 0.04738 = 0.04178 0.00283 0.02339 -0.00928 C63 1 1.054690 0.857924 0.863581 11.00000 0.04345 0.09741 = 0.05564 0.00800 0.02211 -0.03032 AFIX 137 H63A 2 1.081709 0.827562 0.858022 11.00000 -1.50000 H63B 2 1.055839 0.845435 0.898701 11.00000 -1.50000 H63C 2 1.065638 0.908077 0.864520 11.00000 -1.50000 AFIX 0 C64 1 0.892576 0.782889 0.641890 11.00000 0.04445 0.02621 = 0.03786 0.00099 0.03190 -0.00255 C65 1 0.836611 0.791882 0.597323 11.00000 0.05402 0.03574 = 0.03124 0.01062 0.02980 0.01138 C66 1 0.824607 0.767061 0.544897 11.00000 0.06057 0.04110 = 0.03291 0.00665 0.02985 0.00772 AFIX 43 H66 2 0.787334 0.774427 0.514352 11.00000 -1.20000 AFIX 0 C67 1 0.865980 0.732046 0.536766 11.00000 0.06435 0.03793 = 0.04543 -0.00558 0.04030 -0.00514 AFIX 43 H67 2 0.857452 0.716302 0.500809 11.00000 -1.20000 AFIX 0 C68 1 0.919464 0.720185 0.581002 11.00000 0.05183 0.03709 = 0.06207 -0.01410 0.04429 -0.00793 AFIX 43 H68 2 0.947350 0.694621 0.575451 11.00000 -1.20000 AFIX 0 C69 1 0.933954 0.744781 0.634047 11.00000 0.03834 0.03203 = 0.05527 -0.01073 0.03192 -0.00943 C73 1 0.993129 0.726312 0.681170 11.00000 0.03197 0.05424 = 0.06947 -0.02350 0.02631 -0.00398 AFIX 13 H73 2 0.997648 0.750849 0.715312 11.00000 -1.20000 AFIX 0 C74 1 1.041531 0.752320 0.669788 11.00000 0.04683 0.12005 = 0.14078 -0.02785 0.04904 -0.03544 AFIX 137 H74A 2 1.039410 0.726798 0.637761 11.00000 -1.50000 H74B 2 1.078958 0.743137 0.702295 11.00000 -1.50000 H74C 2 1.037157 0.803648 0.662034 11.00000 -1.50000 AFIX 0 C75 1 0.998917 0.646841 0.692230 11.00000 0.03664 0.05678 = 0.11284 -0.00682 0.00935 0.00563 AFIX 137 H75A 2 0.971318 0.631732 0.704503 11.00000 -1.50000 H75B 2 1.038194 0.635988 0.721144 11.00000 -1.50000 H75C 2 0.990990 0.621329 0.658208 11.00000 -1.50000 AFIX 0 C76 1 0.978737 0.765991 0.873345 11.00000 0.02118 0.04271 = 0.04230 0.01830 0.01345 0.00359 C77 1 1.004322 0.698635 0.881697 11.00000 0.03762 0.05305 = 0.07603 0.02933 0.03012 0.01721 C78 1 1.029730 0.670044 0.935351 11.00000 0.04535 0.06433 = 0.09065 0.04787 0.02625 0.02545 AFIX 43 H78 2 1.047300 0.624300 0.941944 11.00000 -1.20000 AFIX 0 C79 1 1.029732 0.706737 0.978452 11.00000 0.03814 0.09746 = 0.06023 0.05105 0.01561 0.00788 AFIX 43 H79 2 1.049308 0.687778 1.014901 11.00000 -1.20000 AFIX 0 C80 1 1.001598 0.770554 0.969025 11.00000 0.03031 0.08242 = 0.03752 0.02377 0.00909 -0.00147 AFIX 43 H80 2 1.000301 0.794412 0.998892 11.00000 -1.20000 AFIX 0 C81 1 0.974783 0.801396 0.916600 11.00000 0.02046 0.05877 = 0.02969 0.01447 0.00774 -0.00307 C82 1 1.005899 0.656585 0.835580 11.00000 0.06426 0.05534 = 0.10395 0.01655 0.04512 0.03137 AFIX 13 H82 2 0.987570 0.686278 0.801201 11.00000 -1.20000 AFIX 0 C83 1 0.970644 0.586421 0.824225 11.00000 0.07196 0.05353 = 0.13903 0.00974 0.04274 0.02774 AFIX 137 H83A 2 0.970370 0.561387 0.792811 11.00000 -1.50000 H83B 2 0.930978 0.597759 0.815575 11.00000 -1.50000 H83C 2 0.988350 0.555870 0.857127 11.00000 -1.50000 AFIX 0 C84 1 1.067549 0.639305 0.847801 11.00000 0.08129 0.10250 = 0.15254 0.00074 0.07647 0.03086 AFIX 137 H84A 2 1.087512 0.613639 0.883059 11.00000 -1.50000 H84B 2 1.088152 0.683748 0.850128 11.00000 -1.50000 H84C 2 1.066439 0.609468 0.818039 11.00000 -1.50000 AFIX 0 C85 1 0.944191 0.871977 0.909080 11.00000 0.02895 0.05145 = 0.02929 -0.00147 0.00801 -0.00699 AFIX 13 H85 2 0.919888 0.880631 0.868465 11.00000 -1.20000 AFIX 0 C86 1 0.986144 0.934336 0.933504 11.00000 0.04526 0.06305 = 0.11367 -0.01418 0.01210 -0.01780 AFIX 137 H86A 2 1.015616 0.922440 0.971258 11.00000 -1.50000 H86B 2 0.965063 0.976968 0.934311 11.00000 -1.50000 H86C 2 1.004676 0.943619 0.910617 11.00000 -1.50000 AFIX 0 C87 1 0.904356 0.870300 0.935287 11.00000 0.04422 0.08150 = 0.02405 -0.00995 0.01357 0.00020 AFIX 137 H87A 2 0.881898 0.826001 0.924789 11.00000 -1.50000 H87B 2 0.878115 0.911261 0.922136 11.00000 -1.50000 H87C 2 0.927599 0.872567 0.975683 11.00000 -1.50000 AFIX 0 C88 1 0.894348 0.400060 0.897024 11.00000 0.04553 0.04503 = 0.03504 0.01450 0.00589 0.01352 AFIX 137 H88A 2 0.914338 0.433469 0.927825 11.00000 -1.50000 H88B 2 0.922779 0.372860 0.891326 11.00000 -1.50000 H88C 2 0.870892 0.367196 0.905675 11.00000 -1.50000 AFIX 0 C89 1 0.855627 0.441403 0.844666 11.00000 0.02919 0.03097 = 0.03163 0.00874 0.00682 0.00180 C90 1 0.856847 0.418540 0.797318 11.00000 0.03283 0.03443 = 0.04382 0.01244 0.01436 0.01639 AFIX 43 H90 2 0.889342 0.390341 0.803681 11.00000 -1.20000 AFIX 0 C91 1 0.817077 0.430789 0.740945 11.00000 0.03378 0.02669 = 0.03770 0.00280 0.01978 0.00550 C92 1 0.816071 0.373032 0.701446 11.00000 0.06624 0.02963 = 0.05422 0.00221 0.03608 0.01473 AFIX 137 H92A 2 0.791423 0.333561 0.700829 11.00000 -1.50000 H92B 2 0.855323 0.355397 0.713997 11.00000 -1.50000 H92C 2 0.800820 0.393011 0.664124 11.00000 -1.50000 AFIX 0 C93 1 0.810689 0.486822 0.893550 11.00000 0.03178 0.03633 = 0.02207 0.00957 0.00760 -0.00069 C94 1 0.768112 0.438654 0.889589 11.00000 0.04052 0.05188 = 0.03002 0.00815 0.01275 -0.01262 C95 1 0.758788 0.430495 0.935180 11.00000 0.05188 0.06746 = 0.03380 0.01186 0.01871 -0.01805 AFIX 43 H95 2 0.730206 0.397994 0.933100 11.00000 -1.20000 AFIX 0 C96 1 0.790557 0.469043 0.983376 11.00000 0.05140 0.07270 = 0.02884 0.01389 0.01908 -0.00480 AFIX 43 H96 2 0.783469 0.463294 1.013920 11.00000 -1.20000 AFIX 0 C97 1 0.832573 0.515866 0.986884 11.00000 0.04206 0.05411 = 0.02196 0.00711 0.00863 -0.00078 AFIX 43 H97 2 0.854080 0.542285 1.020007 11.00000 -1.20000 AFIX 0 C98 1 0.844070 0.525150 0.942750 11.00000 0.03102 0.03701 = 0.02341 0.00797 0.00585 0.00025 C99 1 0.731168 0.397366 0.836474 11.00000 0.05450 0.06200 = 0.03647 0.00002 0.01907 -0.02998 AFIX 13 H99 2 0.747145 0.406573 0.810622 11.00000 -1.20000 AFIX 0 C100 1 0.669580 0.424171 0.808634 11.00000 0.04917 0.09475 = 0.03333 -0.00154 0.01279 -0.03206 AFIX 137 H10A 2 0.646693 0.397023 0.774561 11.00000 -1.50000 H10B 2 0.668967 0.474866 0.799619 11.00000 -1.50000 H10C 2 0.653214 0.417975 0.833703 11.00000 -1.50000 AFIX 0 C101 1 0.733809 0.316758 0.846482 11.00000 0.09245 0.06387 = 0.06630 -0.00186 0.01783 -0.03593 AFIX 137 H10D 2 0.717988 0.305862 0.871418 11.00000 -1.50000 H10E 2 0.773987 0.300724 0.863303 11.00000 -1.50000 H10F 2 0.711142 0.292093 0.811131 11.00000 -1.50000 AFIX 0 C102 1 0.890930 0.575449 0.947732 11.00000 0.03468 0.03894 = 0.02327 0.00596 0.00548 -0.00437 AFIX 13 H102 2 0.905910 0.557757 0.922714 11.00000 -1.20000 AFIX 0 C103 1 0.941582 0.578977 1.006487 11.00000 0.05713 0.09781 = 0.04217 0.03294 -0.01412 -0.04249 AFIX 137 H10G 2 0.929285 0.602794 1.030824 11.00000 -1.50000 H10H 2 0.973278 0.605893 1.006239 11.00000 -1.50000 H10I 2 0.954655 0.530504 1.020065 11.00000 -1.50000 AFIX 0 C104 1 0.866241 0.649069 0.928432 11.00000 0.06396 0.03940 = 0.04887 0.00527 0.02696 -0.00294 AFIX 137 H10J 2 0.834139 0.646279 0.890591 11.00000 -1.50000 H10K 2 0.896240 0.680503 0.929124 11.00000 -1.50000 H10L 2 0.852316 0.668217 0.953051 11.00000 -1.50000 AFIX 0 C105 1 0.742615 0.488251 0.663863 11.00000 0.02864 0.02033 = 0.02534 -0.00292 0.01432 0.00034 C106 1 0.763280 0.522405 0.631136 11.00000 0.03069 0.02610 = 0.02863 -0.00352 0.01762 0.00034 C107 1 0.729247 0.521194 0.573918 11.00000 0.04488 0.04662 = 0.03101 0.00148 0.02489 0.00052 AFIX 43 H107 2 0.742760 0.543826 0.551388 11.00000 -1.20000 AFIX 0 C108 1 0.676334 0.487850 0.549223 11.00000 0.04153 0.08265 = 0.02274 -0.00912 0.01428 -0.00687 AFIX 43 H108 2 0.654157 0.486371 0.510010 11.00000 -1.20000 AFIX 0 C109 1 0.655626 0.456527 0.581764 11.00000 0.03560 0.07409 = 0.03059 -0.01481 0.01513 -0.01840 AFIX 43 H109 2 0.618868 0.434152 0.564531 11.00000 -1.20000 AFIX 0 C110 1 0.687606 0.457152 0.639288 11.00000 0.03046 0.03900 = 0.02845 -0.00610 0.01578 -0.00701 C111 1 0.821925 0.558031 0.656684 11.00000 0.03881 0.03106 = 0.04004 -0.00789 0.02650 -0.00710 AFIX 13 H111 2 0.833888 0.567849 0.696469 11.00000 -1.20000 AFIX 0 C112 1 0.820717 0.628685 0.629090 11.00000 0.07098 0.03385 = 0.07119 -0.00695 0.05711 -0.00949 AFIX 137 H11A 2 0.857260 0.653855 0.650988 11.00000 -1.50000 H11B 2 0.788850 0.657947 0.626714 11.00000 -1.50000 H11C 2 0.815261 0.619841 0.591763 11.00000 -1.50000 AFIX 0 C113 1 0.867477 0.509291 0.654678 11.00000 0.03684 0.04549 = 0.06967 -0.00540 0.03122 -0.00363 AFIX 137 H11D 2 0.854243 0.493641 0.616480 11.00000 -1.50000 H11E 2 0.873505 0.467550 0.678304 11.00000 -1.50000 H11F 2 0.903820 0.535508 0.667966 11.00000 -1.50000 AFIX 0 C114 1 0.661656 0.424313 0.673000 11.00000 0.03831 0.04613 = 0.03384 -0.00579 0.01911 -0.01556 AFIX 13 H114 2 0.689475 0.431527 0.713122 11.00000 -1.20000 AFIX 0 C115 1 0.604971 0.462203 0.660252 11.00000 0.03621 0.08529 = 0.04140 0.00309 0.02097 -0.00740 AFIX 137 H11G 2 0.612518 0.512985 0.669369 11.00000 -1.50000 H11H 2 0.588898 0.440824 0.682435 11.00000 -1.50000 H11I 2 0.577378 0.456942 0.620828 11.00000 -1.50000 AFIX 0 C116 1 0.651789 0.344936 0.662616 11.00000 0.10517 0.05162 = 0.10480 -0.01644 0.07815 -0.03025 AFIX 137 H11J 2 0.626448 0.336456 0.623052 11.00000 -1.50000 H11K 2 0.633710 0.325955 0.683815 11.00000 -1.50000 H11L 2 0.688821 0.321000 0.674259 11.00000 -1.50000 AFIX 0 PART 1 C6 1 0.565723 0.705614 0.808971 61.00000 0.01520 0.03750 = 0.02367 -0.00052 0.00940 -0.00316 C7 1 0.537836 0.771077 0.804966 61.00000 0.02805 0.02883 = 0.03185 -0.01055 0.01905 -0.00661 C8 1 0.543672 0.801230 0.853634 61.00000 0.03581 0.04925 = 0.04223 -0.01683 0.02255 0.00254 AFIX 43 H8 2 0.523946 0.844344 0.851892 61.00000 -1.20000 AFIX 0 C9 1 0.577324 0.769888 0.903974 61.00000 0.04041 0.06072 = 0.03428 -0.01230 0.02036 0.00457 AFIX 43 H9 2 0.580616 0.791709 0.936545 61.00000 -1.20000 AFIX 0 C10 1 0.606293 0.707705 0.908204 61.00000 0.04011 0.04975 = 0.03062 -0.00556 0.02106 0.00025 AFIX 43 H10 2 0.630319 0.687506 0.943598 61.00000 -1.20000 AFIX 0 C11 1 0.600620 0.673783 0.860524 61.00000 0.02525 0.04054 = 0.03357 -0.00460 0.01907 -0.00367 C12 1 0.497094 0.803587 0.750170 61.00000 0.03073 0.02582 = 0.03759 0.00107 0.01981 0.00554 AFIX 13 H12 2 0.508982 0.787751 0.722382 61.00000 -1.20000 AFIX 0 C13 1 0.497222 0.884914 0.751114 61.00000 0.06520 0.02879 = 0.08488 -0.00914 0.03363 0.00252 AFIX 137 H13A 2 0.479814 0.901678 0.773518 61.00000 -1.50000 H13B 2 0.474941 0.903049 0.713238 61.00000 -1.50000 H13C 2 0.536993 0.902303 0.767194 61.00000 -1.50000 AFIX 0 C14 1 0.436949 0.772863 0.733044 61.00000 0.02672 0.04605 = 0.05327 -0.00143 0.02343 0.00676 AFIX 137 H14A 2 0.437865 0.720866 0.729738 61.00000 -1.50000 H14B 2 0.409039 0.793176 0.697326 61.00000 -1.50000 H14C 2 0.425576 0.784946 0.761141 61.00000 -1.50000 AFIX 0 C15 1 0.635675 0.607656 0.867433 61.00000 0.03171 0.03275 = 0.02007 0.00556 0.00995 -0.00774 AFIX 13 H15 2 0.624480 0.588498 0.829692 61.00000 -1.20000 AFIX 0 C16 1 0.623349 0.548744 0.900162 61.00000 0.03253 0.05720 = 0.03378 0.02185 0.00700 -0.01267 AFIX 137 H16A 2 0.642600 0.504421 0.899297 61.00000 -1.50000 H16B 2 0.581685 0.540583 0.883187 61.00000 -1.50000 H16C 2 0.637989 0.564077 0.938640 61.00000 -1.50000 AFIX 0 C17 1 0.701500 0.620373 0.897306 61.00000 0.02698 0.04253 = 0.03040 0.01191 0.01207 0.00033 AFIX 137 H17A 2 0.713666 0.638849 0.934614 61.00000 -1.50000 H17B 2 0.711187 0.655080 0.876380 61.00000 -1.50000 H17C 2 0.721400 0.575257 0.899874 61.00000 -1.50000 AFIX 0 C18 1 0.493367 0.712014 0.579410 31.00000 0.02133 0.03210 = 0.02176 0.00495 0.01065 -0.00203 C19 1 0.450324 0.763698 0.568047 31.00000 0.03194 0.03990 = 0.03617 0.01391 0.01656 0.01105 C20 1 0.426093 0.798436 0.516696 31.00000 0.03917 0.03933 = 0.04169 0.01320 0.01749 0.01496 AFIX 43 H20 2 0.397938 0.834477 0.508920 31.00000 -1.20000 AFIX 0 C21 1 0.442220 0.781468 0.476993 31.00000 0.03180 0.04417 = 0.03166 0.01587 0.00969 0.01215 AFIX 43 H21 2 0.424626 0.804707 0.442034 31.00000 -1.20000 AFIX 0 C22 1 0.483884 0.730727 0.488798 31.00000 0.02590 0.04339 = 0.02522 0.00724 0.00933 0.00252 AFIX 43 H22 2 0.495515 0.719673 0.461883 31.00000 -1.20000 AFIX 0 C23 1 0.509717 0.694777 0.539681 31.00000 0.02040 0.03624 = 0.02684 0.00169 0.00311 -0.00005 C24 1 0.429324 0.783524 0.608916 31.00000 0.04254 0.04959 = 0.04564 0.01656 0.02899 0.02282 AFIX 13 H24 2 0.450927 0.754820 0.643492 31.00000 -1.20000 AFIX 0 C25 1 0.364229 0.767424 0.583699 31.00000 0.04788 0.09744 = 0.09680 0.03462 0.04239 0.02336 AFIX 137 H25A 2 0.342008 0.807759 0.560714 31.00000 -1.50000 H25B 2 0.354476 0.760005 0.613526 31.00000 -1.50000 H25C 2 0.354905 0.724294 0.560861 31.00000 -1.50000 AFIX 0 C26 1 0.440769 0.862079 0.622857 31.00000 0.10218 0.04697 = 0.08213 0.02184 0.06512 0.02830 AFIX 137 H26A 2 0.482461 0.870589 0.642530 31.00000 -1.50000 H26B 2 0.424037 0.876308 0.646429 31.00000 -1.50000 H26C 2 0.423213 0.890162 0.588630 31.00000 -1.50000 AFIX 0 C27 1 0.554610 0.638425 0.549181 31.00000 0.02202 0.04233 = 0.01087 0.00135 0.00068 -0.00047 AFIX 13 H27 2 0.560206 0.609130 0.581777 31.00000 -1.20000 AFIX 0 C28 1 0.611749 0.674633 0.563766 31.00000 0.02794 0.05525 = 0.04199 -0.01250 -0.00324 -0.00182 AFIX 137 H28A 2 0.641104 0.638267 0.570682 31.00000 -1.50000 H28B 2 0.623817 0.703828 0.597068 31.00000 -1.50000 H28C 2 0.607098 0.705106 0.532936 31.00000 -1.50000 AFIX 0 C29 1 0.536827 0.587784 0.499778 31.00000 0.03589 0.04237 = 0.02162 -0.00363 0.00671 -0.00203 AFIX 137 H29A 2 0.538528 0.613216 0.469453 31.00000 -1.50000 H29B 2 0.497404 0.570870 0.487330 31.00000 -1.50000 H29C 2 0.563196 0.546938 0.511014 31.00000 -1.50000 AFIX 0 C44 1 0.779661 1.083252 0.699893 21.00000 0.04944 0.04875 = 0.04021 -0.00570 0.03023 -0.02069 AFIX 13 H44 2 0.773232 1.072157 0.732095 21.00000 -1.20000 AFIX 0 C45 1 0.787713 1.163722 0.700225 21.00000 0.06930 0.05539 = 0.06980 -0.02008 0.03197 -0.02450 AFIX 137 H45A 2 0.819055 1.178471 0.736306 21.00000 -1.50000 H45B 2 0.751941 1.187673 0.693476 21.00000 -1.50000 H45C 2 0.797325 1.176826 0.671104 21.00000 -1.50000 AFIX 0 C46 1 0.835467 1.044330 0.710670 21.00000 0.04290 0.06419 = 0.06162 0.00496 0.02963 -0.01108 AFIX 137 H46A 2 0.841994 1.050557 0.678714 21.00000 -1.50000 H46B 2 0.831804 0.993379 0.716399 21.00000 -1.50000 H46C 2 0.868103 1.064297 0.743753 21.00000 -1.50000 AFIX 0 C70 1 0.789624 0.826443 0.606358 41.00000 0.06186 0.06672 = 0.02705 0.01106 0.02290 0.03227 AFIX 13 H70 2 0.793573 0.806007 0.641598 41.00000 -1.20000 AFIX 0 C71 1 0.796678 0.905851 0.614891 41.00000 0.10656 0.06186 = 0.05590 0.02728 0.05282 0.04528 AFIX 137 H71A 2 0.832958 0.916112 0.648436 41.00000 -1.50000 H71B 2 0.764374 0.925161 0.618893 41.00000 -1.50000 H71C 2 0.797297 0.928019 0.582902 41.00000 -1.50000 AFIX 0 C72 1 0.728445 0.810064 0.561924 41.00000 0.06279 0.09781 = 0.03337 0.01889 0.02617 0.04456 AFIX 137 H72A 2 0.722422 0.828836 0.526286 41.00000 -1.50000 H72B 2 0.701024 0.832494 0.571731 41.00000 -1.50000 H72C 2 0.722431 0.758301 0.559098 41.00000 -1.50000 AFIX 0 PART 2 C6A 1 0.571628 0.696486 0.813907 -61.00000 0.04130 0.02641 = 0.03018 -0.00939 0.02423 -0.00770 C7A 1 0.543793 0.758681 0.818537 -61.00000 0.04175 0.03873 = 0.03496 0.00046 0.02627 -0.00553 C8A 1 0.553439 0.782028 0.870421 -61.00000 0.04594 0.04610 = 0.03845 -0.00816 0.02123 0.00189 AFIX 43 H8A 2 0.536119 0.824947 0.873635 -61.00000 -1.20000 AFIX 0 C9A 1 0.587869 0.743078 0.916704 -61.00000 0.06102 0.05392 = 0.03255 -0.00972 0.02418 0.00347 AFIX 43 H9A 2 0.593437 0.758217 0.951895 -61.00000 -1.20000 AFIX 0 C10A 1 0.614287 0.682427 0.912453 -61.00000 0.05781 0.04045 = 0.02662 -0.00350 0.01939 -0.00458 AFIX 43 H10M 2 0.637197 0.655502 0.944963 -61.00000 -1.20000 AFIX 0 C11A 1 0.608765 0.658598 0.861872 -61.00000 0.04145 0.03373 = 0.01816 -0.00258 0.01718 -0.00535 C12A 1 0.502248 0.799953 0.768072 -61.00000 0.04578 0.03204 = 0.04268 -0.00737 0.03244 -0.00359 AFIX 13 H12A 2 0.512929 0.790204 0.738377 -61.00000 -1.20000 AFIX 0 C13A 1 0.504531 0.881075 0.776170 -61.00000 0.06801 0.03859 = 0.07066 -0.01625 0.03633 -0.00393 AFIX 137 H13D 2 0.492588 0.892958 0.803897 -61.00000 -1.50000 H13E 2 0.478471 0.904131 0.740960 -61.00000 -1.50000 H13F 2 0.543994 0.897980 0.788828 -61.00000 -1.50000 AFIX 0 C14A 1 0.439801 0.773406 0.746433 -61.00000 0.05117 0.05265 = 0.07883 -0.00551 0.04332 -0.00268 AFIX 137 H14D 2 0.437090 0.723348 0.735132 -61.00000 -1.50000 H14E 2 0.413609 0.802363 0.714587 -61.00000 -1.50000 H14F 2 0.429052 0.777652 0.775841 -61.00000 -1.50000 AFIX 0 C15A 1 0.639585 0.590074 0.863852 -61.00000 0.05231 0.01522 = 0.02723 0.00396 0.00999 0.00080 AFIX 13 H15A 2 0.628151 0.574746 0.825131 -61.00000 -1.20000 AFIX 0 C16A 1 0.626214 0.528918 0.893720 -61.00000 0.06567 0.04505 = 0.05494 0.01110 0.01118 -0.02077 AFIX 137 H16D 2 0.640432 0.541729 0.932654 -61.00000 -1.50000 H16E 2 0.645280 0.485111 0.891505 -61.00000 -1.50000 H16F 2 0.584456 0.521147 0.875936 -61.00000 -1.50000 AFIX 0 C17A 1 0.704371 0.605116 0.894199 -61.00000 0.07300 0.03983 = 0.02790 0.01252 0.01572 -0.01958 AFIX 137 H17D 2 0.712287 0.649004 0.879641 -61.00000 -1.50000 H17E 2 0.724955 0.565179 0.888550 -61.00000 -1.50000 H17F 2 0.717405 0.610806 0.933862 -61.00000 -1.50000 AFIX 0 C18A 1 0.498388 0.709093 0.578462 -31.00000 0.02396 0.03274 = 0.02739 0.00711 0.00332 0.00644 C19A 1 0.449888 0.753442 0.557941 -31.00000 0.02733 0.05355 = 0.03347 0.01099 0.01905 0.00535 C20A 1 0.427378 0.780804 0.504383 -31.00000 0.03146 0.05910 = 0.03188 0.01386 0.01068 0.01893 AFIX 43 H20A 2 0.394248 0.810597 0.490014 -31.00000 -1.20000 AFIX 0 C21A 1 0.452951 0.764829 0.472274 -31.00000 0.03131 0.05545 = 0.03052 0.01032 0.01379 0.00780 AFIX 43 H21A 2 0.437731 0.784206 0.436055 -31.00000 -1.20000 AFIX 0 C22A 1 0.499555 0.721753 0.492040 -31.00000 0.03116 0.05561 = 0.02938 0.00754 0.01504 0.01068 AFIX 43 H22A 2 0.517079 0.711644 0.469631 -31.00000 -1.20000 AFIX 0 C23A 1 0.522424 0.691841 0.544745 -31.00000 0.02880 0.05303 = 0.02555 0.01420 0.01802 0.00928 C24A 1 0.421109 0.771846 0.592080 -31.00000 0.04311 0.05505 = 0.03311 0.02428 0.01967 0.01914 AFIX 13 H24A 2 0.450605 0.762090 0.631306 -31.00000 -1.20000 AFIX 0 C25A 1 0.369955 0.724887 0.581288 -31.00000 0.07091 0.07492 = 0.10185 0.01701 0.06678 0.00489 AFIX 137 H25D 2 0.341021 0.728014 0.542115 -31.00000 -1.50000 H25E 2 0.352996 0.741010 0.604238 -31.00000 -1.50000 H25F 2 0.382818 0.675316 0.590544 -31.00000 -1.50000 AFIX 0 C26A 1 0.404453 0.850636 0.590880 -31.00000 0.07651 0.06355 = 0.07132 0.00968 0.05051 0.00743 AFIX 137 H26D 2 0.438253 0.880772 0.600417 -31.00000 -1.50000 H26E 2 0.390580 0.858427 0.617750 -31.00000 -1.50000 H26F 2 0.373901 0.862964 0.553706 -31.00000 -1.50000 AFIX 0 C27A 1 0.568630 0.635480 0.559643 -31.00000 0.04248 0.07525 = 0.04179 0.00839 0.01685 0.02331 AFIX 13 H27A 2 0.579128 0.614477 0.596700 -31.00000 -1.20000 AFIX 0 C28A 1 0.620979 0.670219 0.560607 -31.00000 0.03016 0.10035 = 0.03773 -0.00211 0.00399 0.02002 AFIX 137 H28D 2 0.610920 0.687479 0.523434 -31.00000 -1.50000 H28E 2 0.652218 0.635188 0.572466 -31.00000 -1.50000 H28F 2 0.633626 0.710437 0.586542 -31.00000 -1.50000 AFIX 0 C29A 1 0.544464 0.576268 0.514113 -31.00000 0.07979 0.10476 = 0.07034 -0.02067 0.01267 0.01496 AFIX 137 H29D 2 0.517546 0.545907 0.519827 -31.00000 -1.50000 H29E 2 0.576401 0.547163 0.516476 -31.00000 -1.50000 H29F 2 0.524289 0.598599 0.477481 -31.00000 -1.50000 AFIX 0 C44A 1 0.774553 1.087474 0.701061 -21.00000 0.03359 0.05218 = 0.05343 -0.01119 0.03284 -0.00611 AFIX 13 H44A 2 0.780821 1.057463 0.733540 -21.00000 -1.20000 AFIX 0 C45A 1 0.762796 1.164731 0.710463 -21.00000 0.05411 0.04360 = 0.04233 -0.01417 0.02730 -0.01364 AFIX 137 H45D 2 0.751289 1.192289 0.676488 -21.00000 -1.50000 H45E 2 0.797826 1.185509 0.740581 -21.00000 -1.50000 H45F 2 0.731733 1.165932 0.720348 -21.00000 -1.50000 AFIX 0 C46A 1 0.828128 1.084388 0.692619 -21.00000 0.03407 0.07221 = 0.05804 -0.01860 0.02891 -0.01301 AFIX 137 H46D 2 0.829976 1.037701 0.677487 -21.00000 -1.50000 H46E 2 0.862905 1.091538 0.728241 -21.00000 -1.50000 H46F 2 0.825588 1.121963 0.666759 -21.00000 -1.50000 AFIX 0 C70A 1 0.784235 0.819693 0.601913 -41.00000 0.05067 0.05275 = 0.02457 0.01147 0.02838 0.00585 AFIX 13 H70A 2 0.791498 0.813203 0.640819 -41.00000 -1.20000 AFIX 0 C71A 1 0.777170 0.900255 0.587725 -41.00000 0.06536 0.05103 = 0.08368 -0.00733 0.02778 0.02134 AFIX 137 H71D 2 0.811389 0.917692 0.586230 -41.00000 -1.50000 H71E 2 0.772687 0.926479 0.616267 -41.00000 -1.50000 H71F 2 0.742962 0.907594 0.551698 -41.00000 -1.50000 AFIX 0 C72A 1 0.727751 0.781343 0.562217 -41.00000 0.03490 0.04682 = 0.02537 0.01569 0.01076 0.02683 AFIX 137 H72D 2 0.718702 0.790798 0.523852 -41.00000 -1.50000 H72E 2 0.696312 0.798990 0.568334 -41.00000 -1.50000 H72F 2 0.732324 0.729855 0.569223 -41.00000 -1.50000 AFIX 66 C122 1 0.744305 0.247693 0.557167 -51.00000 0.09105 0.05433 = 0.06130 0.00276 0.05011 0.00470 AFIX 43 H122 2 0.723890 0.222796 0.572475 -51.00000 -1.20000 AFIX 65 C121 1 0.779282 0.210434 0.540975 -51.00000 0.10147 0.04558 = 0.07815 0.02149 0.06242 0.01809 AFIX 43 H121 2 0.782772 0.160072 0.545216 -51.00000 -1.20000 AFIX 65 C120 1 0.809152 0.246861 0.518577 -51.00000 0.08677 0.06385 = 0.07152 0.02011 0.05337 0.01614 AFIX 43 H120 2 0.833058 0.221396 0.507511 -51.00000 -1.20000 AFIX 65 C119 1 0.804046 0.320548 0.512371 -51.00000 0.09383 0.06029 = 0.05713 0.00062 0.04338 -0.01711 AFIX 43 H119 2 0.824462 0.345445 0.497063 -51.00000 -1.20000 AFIX 65 C118 1 0.769070 0.357808 0.528563 -51.00000 0.12289 0.04027 = 0.05614 -0.01111 0.05129 -0.01077 AFIX 43 H118 2 0.765580 0.408170 0.524322 -51.00000 -1.20000 AFIX 65 C117 1 0.739199 0.321382 0.550961 -51.00000 0.12034 0.05139 = 0.06633 -0.00749 0.05992 0.00899 AFIX 43 H117 2 0.715294 0.346847 0.562027 -51.00000 -1.20000 AFIX 66 PART 1 C123 1 0.765313 0.323540 0.557780 51.00000 0.10249 0.04454 = 0.05159 -0.01192 0.04889 0.00954 AFIX 43 H123 2 0.744441 0.352867 0.570202 51.00000 -1.20000 AFIX 65 C128 1 0.774821 0.252092 0.573102 51.00000 0.11329 0.05544 = 0.06103 0.00683 0.05200 -0.00158 AFIX 43 H128 2 0.760448 0.232587 0.595995 51.00000 -1.20000 AFIX 65 C127 1 0.805360 0.209182 0.554927 51.00000 0.10673 0.05727 = 0.06404 -0.00128 0.04167 -0.00271 AFIX 43 H127 2 0.811858 0.160350 0.565399 51.00000 -1.20000 AFIX 65 C126 1 0.826390 0.237720 0.521431 51.00000 0.10808 0.05897 = 0.06613 -0.00338 0.04683 0.00687 AFIX 43 H126 2 0.847262 0.208392 0.509010 51.00000 -1.20000 AFIX 65 C125 1 0.816882 0.309168 0.506109 51.00000 0.10759 0.05843 = 0.06190 -0.00987 0.04190 0.00286 AFIX 43 H125 2 0.831255 0.328673 0.483215 51.00000 -1.20000 AFIX 65 C124 1 0.786343 0.352079 0.524283 51.00000 0.09153 0.04513 = 0.05535 -0.00987 0.05628 0.00300 AFIX 43 H124 2 0.779844 0.400911 0.513810 51.00000 -1.20000 AFIX 0 HKLF 4 REM hasj240610a_a.res in P2(1)/c REM wR2 = 0.1163, GooF = S = 1.007, Restrained GooF = 0.965 for all data REM R1 = 0.0441 for 18684 Fo > 4sig(Fo) and 0.0580 for all 23050 data REM 1636 parameters refined using 3246 restraints END WGHT 0.0555 6.4717 REM Highest difference peak 0.508, deepest hole -0.299, 1-sigma level 0.050 Q1 1 0.6822 0.7230 0.6798 11.00000 0.05 0.51 Q2 1 0.5993 0.5881 0.5954 11.00000 0.05 0.48 Q3 1 0.7724 0.7581 0.7017 11.00000 0.05 0.41 Q4 1 0.7786 0.5413 0.7424 11.00000 0.05 0.39 Q5 1 0.7579 0.7969 0.8084 11.00000 0.05 0.38 Q6 1 0.7804 0.6796 0.8120 11.00000 0.05 0.36 Q7 1 0.5395 0.6980 0.6600 11.00000 0.05 0.33 Q8 1 0.5862 0.6762 0.5780 11.00000 0.05 0.32 Q9 1 0.6166 0.4121 0.6632 11.00000 0.05 0.31 Q10 1 0.7785 0.4017 0.9223 11.00000 0.05 0.30 Q11 1 0.8197 0.8650 0.6141 11.00000 0.05 0.30 Q12 1 0.7193 0.6796 0.7763 11.00000 0.05 0.28 Q13 1 0.8003 0.5213 0.8189 11.00000 0.05 0.26 Q14 1 0.8871 1.0196 0.8585 11.00000 0.05 0.26 Q15 1 0.6864 0.7822 0.7597 11.00000 0.05 0.26 Q16 1 0.8595 0.8177 0.6085 11.00000 0.05 0.26 Q17 1 1.0376 0.7645 0.7069 11.00000 0.05 0.26 Q18 1 0.9986 0.7046 0.7162 11.00000 0.05 0.25 Q19 1 0.9453 0.7252 0.6597 11.00000 0.05 0.25 Q20 1 0.9007 0.7834 0.7851 11.00000 0.05 0.25 Q21 1 0.8220 0.4195 0.7195 11.00000 0.05 0.25 Q22 1 0.8549 0.7216 0.7778 11.00000 0.05 0.24 Q23 1 0.7965 0.4365 0.9620 11.00000 0.05 0.24 Q24 1 0.8217 0.8233 0.7666 11.00000 0.05 0.24 Q25 1 0.6169 0.9622 0.6051 11.00000 0.05 0.24 Q26 1 0.6790 0.3849 0.6799 11.00000 0.05 0.24 Q27 1 0.8597 0.4943 0.9776 11.00000 0.05 0.24 Q28 1 0.6991 0.3321 0.6971 11.00000 0.05 0.24 Q29 1 0.8185 0.4407 0.9804 11.00000 0.05 0.24 Q30 1 0.7829 0.9458 0.9361 11.00000 0.05 0.23 Q31 1 0.6388 0.6422 0.7263 11.00000 0.05 0.23 Q32 1 0.8163 0.9433 0.5792 11.00000 0.05 0.23 Q33 1 0.7471 0.3783 0.8190 11.00000 0.05 0.23 Q34 1 0.8466 0.4979 0.9204 11.00000 0.05 0.23 Q35 1 0.8201 0.4788 0.8218 11.00000 0.05 0.23 Q36 1 0.7876 0.9239 0.5572 11.00000 0.05 0.23 Q37 1 0.6402 1.1518 0.7640 11.00000 0.05 0.23 Q38 1 1.0232 0.9149 0.7750 11.00000 0.05 0.23 Q39 1 0.6581 0.6821 0.7373 11.00000 0.05 0.22 Q40 1 0.7415 0.5398 0.5981 11.00000 0.05 0.22 Q41 1 0.6923 0.8425 0.7423 11.00000 0.05 0.22 ; _shelx_res_checksum 26497 _shelx_hkl_file ; 0 0 -2 642079. 2634.93 2 0 0 -3-18.5251 69.8108 2 0 0 -4 36796.3 741.031 2 0 0 -5 193.822 138.257 2 0 0 -6 109429. 1562.98 2 0 0 -7 258.130 175.055 2 0 0 -8 18033.6 737.136 2 0 0 -9 39.5599 150.055 2 0 0 -10 1051.02 258.462 2 0 0 -11 19.7164 193.891 2 0 0 -12 70142.1 1811.73 2 0 0 -13-197.228 234.889 2 0 0 -14 37307.2 1465.32 2 0 0 -15-98.6518 190.080 2 0 0 -16 100857. 2637.52 2 0 0 -17-78.9989 194.532 6 0 0 -17 279.478 231.182 2 0 0 -18 69488.1 1428.25 6 0 0 -18 73065.8 2476.07 2 0 0 -19 53.4551 198.918 6 0 0 -19 307.379 272.463 2 0 0 -20 50285.9 1277.39 6 0 0 -20 51673.4 2249.87 2 0 0 -21-68.0905 195.440 6 0 0 -22 296.163 234.258 6 0 0 -23-68.6437 193.518 6 0 0 -24 9990.04 585.299 6 0 0 -25-305.558 212.223 6 0 0 -26 493.395 198.035 6 0 0 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2372.96 298.741 6 10 5 -24 949.245 244.893 6 10 5 -23 70.3913 176.801 6 10 5 -22 2063.35 306.825 6 10 5 -22 1554.04 461.051 2 10 -5 -21 491.496 215.839 10 10 5 -21-1.09919 178.629 6 10 5 -21-74.8030 299.022 2 10 -5 -20 1491.93 265.451 10 10 5 -20 1931.07 289.605 6 10 5 -20 1908.74 491.528 2 10 5 -19 323.681 208.192 6 10 -5 -19-75.0955 189.511 10 10 -5 -19-85.2166 227.714 1 10 5 -19 192.776 301.921 2 10 5 -18 554.597 180.727 6 10 -5 -18 731.366 293.922 1 10 5 -18 79.8152 246.907 2 10 -5 -18 251.748 185.643 10 10 5 -17 3259.55 530.259 2 10 -5 -17 2864.41 456.403 1 10 5 -16 11709.4 948.703 2 10 -5 -16 12463.0 899.016 1 10 5 -15 22299.7 1288.43 2 10 -5 -15 21585.7 1107.55 1 10 5 -14 4971.63 620.344 2 10 -5 -14 5199.18 540.495 1 10 5 -13 23001.5 1256.73 2 10 -5 -13 21347.6 1053.74 1 10 5 -12 404.208 277.311 2 10 5 -11 4950.38 572.290 2 10 5 -10-41.9649 257.572 3 10 5 -10 218.980 215.576 2 10 5 -9 76707.0 2117.28 3 10 5 -8 3268.12 511.841 3 10 5 -7 99511.6 2331.49 3 10 5 -6 27053.1 1223.84 3 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442.198 2 10 6 -20 105.310 201.282 6 10 -6 -20 205.795 191.179 10 10 6 -20-252.501 362.116 2 10 -6 -20-283.571 245.285 1 10 6 -19 14842.0 632.162 6 10 -6 -19 15771.2 686.501 10 10 6 -19 16607.0 1296.98 2 10 -6 -19 15721.6 1160.86 1 10 6 -18 3097.96 319.455 6 10 -6 -18 2941.76 330.714 10 10 6 -18 3423.16 646.593 2 10 -6 -18 2712.98 526.091 1 10 6 -17 16764.3 629.199 6 10 -6 -17 16346.2 665.346 10 10 -6 -17 16195.3 1113.44 1 10 6 -17 16948.8 1275.58 2 10 -6 -16 20616.4 1214.92 1 10 6 -16 21401.4 1380.40 2 10 -6 -15 1259.39 346.604 1 10 6 -15 1484.37 420.128 2 10 -6 -14 47519.3 1677.55 1 10 6 -14 48414.2 1957.05 2 10 6 -13 16535.6 1127.98 2 10 6 -12 106555. 2730.82 2 10 6 -11 4879.40 592.627 2 10 6 -10 54594.0 1840.24 3 10 6 -10 53584.6 1874.55 2 10 6 -9 37732.7 1538.67 2 10 6 -9 38168.9 1560.66 3 10 6 -8 101.762 292.409 3 10 6 -7 23338.1 1182.85 3 10 6 -6 151.654 259.523 3 10 6 -5 448.725 260.526 3 10 6 -4 493.903 320.583 3 10 6 -3 25970.3 1181.55 3 10 6 -2 21073.2 1075.20 3 -10 6 1 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303.968 3 -11 4 -13 55.0382 191.743 6 -11 4 -14 2248.23 327.857 6 -11 4 -15 756.287 251.588 6 -11 4 -16 1267.28 280.804 6 -11 4 -17 1758.98 292.484 6 -11 4 -18 6238.85 419.728 6 -11 4 -19 339.746 161.004 6 -11 4 -20 4533.83 330.294 6 -11 4 -21 282.853 130.537 6 -11 4 -22 120.771 94.2340 6 11 5 -32 808.351 139.638 6 11 5 -32 952.711 150.139 8 11 5 -31 5928.96 333.463 6 11 5 -30 6160.91 370.844 6 11 5 -29 3544.46 306.001 6 11 5 -28 796.199 209.268 6 11 5 -27 388.220 199.943 6 11 5 -26 7151.82 477.846 6 11 5 -25 3821.87 364.015 6 11 5 -24 2036.44 301.017 6 11 5 -23 1927.42 288.466 6 11 5 -22 1733.11 258.913 6 11 5 -22 1768.75 535.324 2 11 -5 -22 1630.48 266.885 10 11 -5 -21 885.921 236.484 10 11 5 -21 566.275 206.736 6 11 5 -21 334.594 314.910 2 11 -5 -20 567.788 222.857 10 11 5 -20 842.893 228.023 6 11 5 -20 1019.73 410.979 2 11 -5 -19 22007.3 767.686 10 11 5 -19 22959.2 774.303 6 11 5 -19 21409.9 1443.49 2 11 5 -18 1627.95 243.868 6 11 -5 -18 1620.87 364.970 1 11 -5 -18 1499.20 258.770 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475.479 5 -11 5 -5 2735.77 456.593 2 11 5 6 2237.14 480.367 3 11 -5 6 2198.00 425.230 5 -11 5 -6 2202.13 422.124 2 11 5 7 5342.66 698.657 3 -11 -5 -7 4749.00 392.947 12 -11 5 -7 4964.29 634.132 2 11 -5 7 4611.07 409.599 9 11 -5 8 8107.09 539.348 9 11 5 8 6546.00 779.318 3 -11 5 -8 7700.05 449.784 6 -11 5 -8 7174.72 784.356 2 -11 -5 -8 7935.23 515.658 12 -11 5 -9 2007.38 264.538 6 11 5 9 1310.59 468.446 3 11 -5 9 2260.41 352.684 9 11 5 10 1887.47 527.876 3 -11 5 -10 2403.55 303.052 6 11 5 11 12841.7 1191.80 3 -11 5 -11 15218.9 694.674 6 -11 5 -12 5349.70 441.866 6 -11 5 -13 15647.2 722.112 6 -11 5 -14 4468.45 423.397 6 -11 5 -15 7767.65 524.843 6 -11 5 -16 240.900 200.253 6 -11 5 -17 14549.1 652.351 6 -11 5 -18 688.804 189.562 6 -11 5 -19 352.722 163.513 6 -11 5 -20 4118.74 306.933 6 -11 5 -21 637.292 145.078 6 11 6 -32-47.5073 88.2598 6 11 6 -32 248.184 114.104 8 11 6 -31 1602.40 192.631 6 11 6 -30 506.718 156.685 6 11 6 -29 3106.38 284.108 6 11 6 -28 2919.42 306.150 6 11 6 -27 35.7690 158.323 6 11 6 -26 13455.4 618.660 6 11 6 -25 4125.30 377.120 6 11 6 -24 12493.3 609.295 6 11 -6 -23 4774.32 396.650 10 11 6 -23 5053.51 403.893 6 11 -6 -22 549.130 233.194 10 11 6 -22 703.081 220.262 6 11 6 -22 1169.37 494.389 2 11 -6 -21 8563.52 524.680 10 11 6 -21 9188.90 520.303 6 11 -6 -20 3213.93 353.253 10 11 6 -20 2678.65 316.146 6 11 6 -20 2639.81 576.764 2 11 -6 -19 712.838 218.207 10 11 6 -19 496.542 201.184 6 11 6 -19 919.403 438.850 2 11 6 -18 4278.79 349.058 6 11 -6 -18 4198.70 386.097 10 11 -6 -18 4775.76 641.239 1 11 6 -18 3790.35 651.697 2 11 6 -17 10488.9 508.929 6 11 -6 -17 9594.64 520.708 10 11 6 -17 10525.7 1014.24 2 11 -6 -17 10826.8 873.694 1 11 6 -16 991.163 363.909 2 11 -6 -16 972.746 348.333 1 11 6 -15 11267.7 1010.90 2 11 6 -14 8490.66 824.595 2 11 6 -13 15206.5 1089.31 2 11 6 -12 2745.81 480.734 2 11 6 -11 20839.4 1242.26 2 11 6 -10 7916.13 763.337 3 11 6 -10 7861.28 767.868 2 11 6 -9 14205.1 1008.33 3 11 6 -8 20798.1 1209.88 3 11 6 -7 10913.9 872.681 3 11 6 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1398.59 4 21 -5 -12 16305.1 640.132 9 21 -5 -11 1082.65 230.131 9 21 5 -11 985.614 513.470 3 21 5 -11 901.055 496.361 4 21 -5 -10 5056.45 393.867 9 21 5 -10 4258.59 794.584 4 21 5 -10 5340.75 874.226 3 21 -5 -9 17781.9 692.608 9 21 5 -9 18342.1 1570.18 3 21 5 -8 638.178 435.187 3 21 -5 -8 271.241 223.110 9 21 -5 -7 19633.5 729.050 9 21 5 -7 19561.3 1544.54 3 21 5 -6 1295.85 555.363 3 21 -5 -6 1097.36 251.009 9 21 -5 -5 6768.01 471.855 9 21 -5 -4 6276.57 473.882 9 21 -5 -3 481.273 240.361 9 21 -5 -2 1312.02 295.051 9 21 -5 -1 2287.94 340.212 9 -21 -5 1 2868.53 322.115 12 -21 -5 0 1659.08 273.148 12 21 -5 0 1647.44 312.219 9 -21 -5 -1 1452.38 271.487 12 21 -5 1 1134.02 308.886 9 21 -5 2 2418.96 329.675 9 21 -5 3 22241.4 850.735 9 -21 5 -3 22028.9 752.877 6 21 -5 4 5557.89 454.961 9 -21 5 -4 5982.24 409.261 6 -21 5 -5 5885.40 398.915 6 -21 5 -6 9824.75 489.035 6 -21 5 -7 8518.15 445.993 6 -21 5 -8 1193.31 196.126 6 -21 5 -9 1575.18 203.189 6 -21 5 -10 575.787 147.575 6 -21 5 -11 329.316 107.637 6 21 -6 -31 3499.30 221.795 9 21 6 -31 3122.69 217.728 8 21 -6 -30 913.771 156.551 9 21 6 -30 985.893 164.097 8 21 -6 -29 147.402 142.297 9 21 6 -29 152.945 121.107 8 21 -6 -28 159.497 140.084 9 21 6 -28 151.625 138.919 8 21 -6 -27 4193.13 320.380 9 21 6 -27 4359.67 322.158 8 21 -6 -26 878.563 201.162 9 21 6 -26 496.281 152.688 8 21 -6 -25 1235.56 226.805 9 21 6 -25 1082.49 206.823 8 21 -6 -24-3.88312 178.002 9 21 6 -24 233.921 167.552 8 21 -6 -23 24.9017 189.525 9 21 6 -23 345.685 179.645 8 21 -6 -22 16207.2 651.265 9 21 6 -22 15861.8 641.529 8 21 -6 -21 723.833 227.580 9 21 6 -21 655.970 186.510 8 21 -6 -20 10228.1 535.351 9 21 6 -20 10577.9 539.806 8 21 -6 -19 1717.63 266.430 9 21 6 -19 2104.16 291.905 8 21 -6 -18 74.1196 186.588 9 21 6 -18 257.065 187.463 8 21 -6 -17 3637.23 356.011 9 21 6 -17 3618.35 363.677 8 21 -6 -16 10347.3 544.015 9 21 6 -16 10172.5 553.455 8 21 -6 -15 766.187 224.890 9 21 6 -15 1045.04 236.910 8 21 -6 -14 1138.84 248.040 9 21 -6 -13 6052.43 427.461 9 21 6 -12 2308.68 611.371 4 21 -6 -12 2848.95 326.982 9 21 6 -11 12151.5 1338.02 4 21 -6 -11 14353.5 608.372 9 21 6 -11 14630.6 1402.67 3 21 6 -10-43.7539 384.011 3 21 -6 -10 516.631 237.534 9 21 -6 -9 25543.0 796.380 9 21 6 -9 26877.7 1914.54 3 21 -6 -8 350.762 205.875 9 21 -6 -7 2326.62 302.921 9 21 -6 -6 1577.39 280.484 9 21 -6 -5 7972.85 514.385 9 21 -6 -4 11521.3 621.313 9 21 -6 -3 30151.5 957.413 9 21 -6 -2 3628.15 389.082 9 21 -6 -1 19609.3 778.120 9 -21 -6 1 18111.8 752.446 12 21 -6 0 2891.47 372.670 9 -21 -6 0 2742.75 341.240 12 21 -6 1 2273.61 334.238 9 -21 -6 -1 3098.48 357.512 12 -21 -6 -2 5733.40 422.988 12 21 -6 2 5352.80 458.096 9 -21 6 -3 4623.88 372.213 6 21 -6 3 4716.28 433.055 9 21 -6 4 3869.62 383.833 9 -21 6 -4 4391.15 353.596 6 -21 6 -5 89.4094 143.954 6 -21 6 -6 129.109 145.690 6 -21 6 -7 7458.04 406.585 6 -21 6 -8 421.727 153.797 6 -21 6 -9 467.753 161.468 6 -21 6 -10 161.876 111.411 6 -21 6 -11 102.460 90.0816 6 21 7 -31 218.100 93.6562 8 21 7 -30 955.694 154.124 8 21 -7 -30 864.943 142.948 9 21 7 -29 1614.33 201.866 8 21 -7 -29 1856.96 203.039 9 21 7 -28 2340.84 238.105 8 21 -7 -28 2486.24 240.131 9 21 7 -27 32.5198 133.613 8 21 -7 -27-36.2960 146.045 9 21 7 -26 3325.41 291.456 8 21 -7 -26 3848.00 319.243 9 21 7 -25 2905.49 288.502 8 21 -7 -25 2973.57 400.938 7 21 -7 -25 2476.33 276.461 9 21 7 -24 929.963 217.769 8 21 -7 -24 903.215 224.081 9 21 7 -23 615.786 200.933 8 21 -7 -23 536.836 194.076 9 21 7 -22 7415.16 455.339 8 21 -7 -22 7858.42 469.676 9 21 7 -21 2138.83 280.970 8 21 -7 -21 2005.68 287.824 9 21 7 -20 99.1041 176.403 8 21 -7 -20 243.320 208.161 9 21 7 -19 175.091 161.911 8 21 -7 -19 312.833 213.148 9 21 7 -18 361.604 197.664 8 21 -7 -18 396.508 206.682 9 21 7 -17 6975.86 450.808 8 21 -7 -17 7087.19 449.659 9 21 7 -16 3044.60 340.456 8 21 -7 -16 2685.86 312.565 9 21 7 -15 49167.5 1135.53 8 21 -7 -15 48246.3 1091.23 9 21 -7 -14 3142.38 323.636 9 21 -7 -13 12313.0 579.491 9 21 -7 -12 3299.85 348.824 9 21 -7 -11 2737.16 317.820 9 21 -7 -10 3044.21 325.872 9 21 -7 -9 261.302 194.147 9 21 -7 -8 4888.33 393.069 9 21 -7 -7 783.623 249.438 9 21 -7 -6 823.877 261.529 9 21 -7 -5 411.877 239.196 9 21 -7 -4 2074.56 340.696 9 21 -7 -3-80.3834 235.574 9 -21 -7 2 14926.5 694.392 12 21 -7 -2 15377.6 686.488 9 -21 -7 1 1279.12 273.367 12 21 -7 -1 827.338 291.291 9 -21 -7 0-142.904 196.115 12 21 -7 0-123.297 240.333 9 -21 -7 -1 18846.8 735.117 12 21 -7 1 18840.9 781.323 9 21 -7 2 3142.75 352.353 9 -21 -7 -2 3535.87 360.169 12 -21 7 -2 3340.77 332.455 6 21 -7 3 5549.05 449.034 9 -21 7 -3 5002.99 370.948 6 -21 -7 -3 5582.71 425.925 12 21 -7 4 3341.32 367.454 9 -21 7 -4 2818.93 286.626 6 -21 7 -5 312.301 161.026 6 -21 7 -6 1126.69 201.526 6 -21 7 -7 54.0371 133.377 6 -21 7 -8-70.0667 124.596 6 -21 7 -9 512.609 142.269 6 -21 7 -10 1735.03 185.448 6 21 8 -30 585.188 134.952 8 21 -8 -30 368.482 119.207 9 21 8 -29 436.837 136.876 8 21 -8 -29 553.458 148.470 9 21 8 -28 3182.24 249.227 8 21 -8 -28 3302.40 246.080 9 21 8 -27 2293.19 234.879 8 21 -8 -27 2465.09 243.454 9 21 8 -26 704.284 167.729 8 21 -8 -26 1056.76 312.289 7 21 -8 -26 649.198 179.385 9 21 8 -25 24.3179 134.385 8 21 -8 -25-408.928 280.985 7 21 -8 -25-138.497 152.556 9 21 8 -24 2611.76 279.476 8 21 -8 -24 2952.52 416.144 7 21 -8 -24 2871.80 296.953 9 21 -8 -23 3089.73 298.038 9 21 8 -23 2884.82 292.515 8 21 -8 -22 2878.42 303.096 9 21 8 -22 2281.72 274.214 8 21 -8 -21 927.346 221.691 9 21 8 -21 731.865 216.137 8 21 -8 -20 743.677 216.963 9 21 8 -20 900.840 217.164 8 21 -8 -19 401.152 206.747 9 21 8 -19 141.868 164.412 8 21 -8 -18 6242.98 420.524 9 21 8 -18 6878.05 444.259 8 21 -8 -17 355.202 201.938 9 21 8 -17 6.49771 162.049 8 21 -8 -16 22848.3 762.988 9 21 8 -16 23173.4 773.160 8 21 -8 -15-228.914 192.701 9 21 -8 -14 23936.6 765.166 9 21 -8 -13 301.104 227.409 9 21 -8 -12 30553.5 869.382 9 21 -8 -11 12446.9 580.534 9 21 -8 -10 49789.8 1095.00 9 21 -8 -9 4.71961 212.706 9 21 -8 -8 34349.1 935.657 9 21 -8 -7 4522.24 381.720 9 21 -8 -6 6412.80 456.846 9 21 -8 -5 2020.08 318.036 9 21 -8 -4 959.000 280.398 9 -21 -8 3 5253.83 423.749 12 21 -8 -3 4734.43 401.086 9 -21 -8 2-119.177 198.241 12 21 -8 -2-128.830 229.467 9 21 -8 -1 4167.27 383.261 9 -21 -8 1 4550.36 412.908 12 21 -8 0-258.287 226.173 9 -21 -8 0 2.87102 190.334 12 21 -8 1 696.678 274.269 9 -21 8 -1 461.845 164.852 6 -21 -8 -1 307.127 189.029 12 21 -8 2 609.966 254.912 9 -21 8 -2 311.675 171.892 6 -21 -8 -2 258.651 189.033 12 21 -8 3-363.525 229.721 9 -21 8 -3 32.2997 156.290 6 -21 -8 -4 60.7914 166.208 12 -21 8 -4 57.0860 139.215 6 -21 8 -5 4485.29 322.027 6 -21 8 -6 425.524 156.731 6 -21 8 -7 5500.11 332.944 6 -21 8 -8 1992.93 212.500 6 -21 8 -9 2878.87 217.635 6 21 9 -30 133.494 99.8494 8 21 9 -29 84.5940 102.402 8 21 -9 -28-106.749 118.064 9 21 9 -28-171.070 130.754 8 21 -9 -27 185.205 131.084 9 21 9 -27 120.885 119.175 8 21 -9 -26 1306.67 197.165 9 21 9 -26 1131.67 187.525 8 21 9 -25 101.965 130.530 8 21 -9 -25 370.794 159.021 9 21 9 -24 2062.16 241.400 8 21 -9 -24 1973.89 239.034 9 21 -9 -24 2102.07 379.083 7 21 9 -23 901.324 197.020 8 21 -9 -23 720.582 192.487 9 21 -9 -23 1085.24 329.954 7 21 9 -22 3683.57 322.293 8 21 -9 -22 3836.34 317.170 9 21 -9 -22 3939.25 478.251 7 21 9 -21 798.938 187.984 8 21 -9 -21 571.974 173.254 9 21 9 -20 8290.17 457.304 8 21 -9 -20 8564.51 463.958 9 21 9 -19 4483.91 368.371 8 21 -9 -19 4551.67 369.383 9 21 9 -18 1935.59 261.993 8 21 -9 -18 2573.49 289.055 9 21 9 -17 5898.72 410.484 8 21 -9 -17 6467.38 416.126 9 21 -9 -16 116.985 195.936 9 21 -9 -15 2544.68 280.938 9 21 -9 -14-43.9205 193.228 9 21 -9 -13 15564.3 621.964 9 21 -9 -12 931.410 222.326 9 21 -9 -11 2684.87 309.843 9 21 -9 -10-106.763 205.691 9 21 -9 -9 4541.80 373.992 9 21 -9 -8 377.490 189.658 9 21 -9 -7 6372.18 444.373 9 21 -9 -7 6320.56 520.442 7 21 -9 -6 9714.35 535.302 9 21 -9 -5 1324.04 280.294 9 21 -9 -4 8600.15 518.273 9 -21 -9 3 6009.00 491.431 12 21 -9 -3 6125.38 437.986 9 21 -9 -2 11669.8 603.194 9 -21 -9 2 12348.1 643.391 12 -21 -9 1 20.7804 183.790 12 21 -9 -1 293.109 224.011 9 21 -9 0 4317.28 384.968 9 -21 -9 0 4636.69 406.652 12 -21 9 0 3521.88 301.534 6 21 -9 1 474.005 204.961 9 -21 -9 -1 82.5181 172.405 12 -21 9 -1 41.8791 156.962 6 21 -9 2 6540.80 452.730 9 -21 -9 -2 7317.22 478.660 12 -21 9 -2 6586.86 404.225 6 -21 -9 -3 2036.39 277.597 12 -21 9 -3 1243.39 201.975 6 -21 -9 -4 1965.50 264.476 12 -21 9 -4 1910.15 233.545 6 -21 -9 -5 3002.61 285.800 12 -21 9 -5 2080.34 224.429 6 -21 9 -6 364.907 139.629 6 -21 9 -7 459.760 135.121 6 -21 9 -8 71.4838 102.576 6 21 10 -29 7021.62 280.667 8 21 10 -28 1189.01 149.372 8 21 10 -27 4566.71 270.182 8 21 -10 -26 301.492 131.932 9 21 10 -26 370.606 133.689 8 21 -10 -25-199.476 138.203 9 21 -10 -25 52.3016 239.594 7 21 10 -25 13.7853 128.359 8 21 -10 -24 568.343 163.485 9 21 -10 -24 695.853 314.664 7 21 10 -24 617.445 158.026 8 21 -10 -23 1517.92 209.479 9 21 -10 -23 1658.13 383.459 7 21 10 -23 1574.20 211.901 8 21 -10 -22-35.5878 148.948 9 21 -10 -22 339.611 329.755 7 21 10 -22 75.8882 140.048 8 21 -10 -21 4781.90 338.285 9 21 -10 -21 5126.60 511.734 7 21 10 -21 4960.79 352.069 8 21 -10 -20 303.177 167.340 9 21 -10 -20 618.967 347.681 7 21 10 -20 570.003 174.472 8 21 -10 -19 3418.30 301.671 9 21 -10 -19 3351.73 501.839 7 21 10 -19 3345.83 317.683 8 21 -10 -18 2777.54 287.393 9 21 -10 -18 2224.13 408.768 7 21 10 -18 2225.75 268.378 8 21 -10 -17 12092.0 522.342 9 21 -10 -16 28908.3 790.863 9 21 -10 -15 3417.56 314.877 9 21 -10 -14 10612.9 502.959 9 21 -10 -13 477.103 196.679 9 21 -10 -12 4813.05 360.980 9 21 -10 -11 1621.08 264.821 9 -21 -10 11 1388.50 267.973 11 21 -10 -10 12723.4 557.976 9 21 -10 -10 12609.6 780.692 7 -21 -10 10 11096.0 598.466 11 21 -10 -9-222.429 326.748 7 21 -10 -9-145.469 211.457 9 21 -10 -8-366.901 329.359 7 21 -10 -8-78.3966 193.661 9 21 -10 -7 1090.19 375.566 7 21 -10 -7 762.277 194.524 9 21 -10 -6 289.097 206.355 9 -21 -10 5 7043.26 518.623 12 21 -10 -5 5749.55 412.266 9 -21 -10 4 4551.37 432.852 12 21 -10 -4 4364.28 390.328 9 -21 -10 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13525.0 786.381 7 21 -11 -20 14491.0 507.000 9 21 11 -20 13646.6 528.673 8 21 -11 -19 11345.3 704.891 7 21 -11 -19 11421.9 466.527 9 21 -11 -18 25766.0 1053.16 7 21 -11 -18 25956.9 679.400 9 21 -11 -17 565.250 351.895 7 21 -11 -17 302.384 172.180 9 21 -11 -16 10942.4 724.751 7 21 -11 -16 10976.9 462.916 9 21 -11 -15 989.128 437.039 7 21 -11 -15 133.220 170.143 9 21 -11 -14 5488.86 602.728 7 21 -11 -14 5279.42 352.630 9 21 -11 -13 6070.42 374.008 9 -21 -11 13 5413.12 461.935 11 21 -11 -13 5596.32 594.490 7 -21 -11 12 801.395 252.180 11 21 -11 -12 837.893 218.749 9 21 -11 -12 587.425 352.751 7 21 -11 -11 8844.63 459.233 9 21 -11 -11 10573.9 727.464 7 -21 -11 11 9202.97 544.755 11 21 -11 -10 496.355 199.871 9 21 -11 -10 348.394 357.630 7 -21 -11 10 637.229 211.970 11 21 -11 -9 1969.34 273.199 9 21 -11 -9 2518.99 430.014 7 21 -11 -8 4283.99 361.982 9 21 -11 -8 4661.93 505.048 7 21 -11 -7 3929.24 349.756 9 21 -11 -7 4137.55 469.926 7 -21 -11 6 5780.37 460.014 12 21 -11 -6 4823.09 361.838 9 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532.695 9 22 -3 -12 7426.67 460.121 9 22 3 -12 6882.43 442.632 9 22 3 -11 12042.2 1275.71 3 22 -3 -11 12595.7 585.471 9 22 3 -11 12035.1 536.537 9 22 3 -10 3066.53 728.002 3 22 3 -10 1868.84 282.732 9 22 -3 -10 2766.99 321.237 9 22 3 -9 2215.11 629.035 3 22 -3 -9 2351.87 292.869 9 22 3 -9 1962.11 288.402 9 22 3 -8 22253.9 1686.56 3 22 -3 -8 23856.5 789.587 9 22 3 -8 24327.1 776.802 9 22 3 -7 370.834 412.086 3 22 3 -7 1233.70 306.692 9 22 -3 -7 473.245 233.516 9 22 -3 -6 16162.4 718.325 9 22 3 -6 15822.3 693.935 9 22 3 -5 3705.07 373.200 9 22 -3 -5 3610.38 376.938 9 22 -3 -4 1125.71 288.882 9 22 3 -4 765.166 247.095 9 22 -3 -3 13097.6 654.347 9 22 3 -3 13149.9 623.636 9 22 3 -2 13310.0 660.374 9 22 -3 -2 14438.0 688.905 9 22 3 -1 7820.02 508.852 9 22 -3 -1 8297.94 544.969 9 22 -3 0 1014.99 286.095 9 22 3 0 1253.40 280.354 9 22 3 1 20.8727 239.939 9 22 -3 1 358.375 224.403 9 22 3 2 12.4180 243.705 9 22 -3 2 395.377 243.999 9 -22 -3 -3 1803.90 235.461 6 -22 3 -3 2118.24 264.711 6 -22 -3 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342.435 9 22 4 -23 2705.77 280.468 9 22 4 -22 3194.14 335.635 8 22 4 -22 3420.27 334.865 9 22 -4 -22 3170.46 322.554 9 22 4 -21 3111.26 331.303 8 22 -4 -21 3191.57 351.733 9 22 4 -21 3454.90 311.658 9 22 4 -20 1746.54 263.394 8 22 -4 -20 1635.75 313.218 9 22 4 -20 1625.60 250.462 9 22 4 -19 8715.00 515.347 8 22 4 -19 7911.84 441.759 9 22 -4 -19 8183.24 497.242 9 22 4 -18 66.9043 193.217 8 22 4 -18 227.560 192.093 9 22 -4 -18-1.22572 215.483 9 22 4 -17 274.922 189.200 8 22 -4 -17 182.102 189.970 9 22 4 -17 57.3554 193.790 9 22 4 -16 240.302 175.248 9 22 -4 -16 155.178 193.887 9 22 4 -15 5816.57 392.145 9 22 -4 -15 5866.34 432.890 9 22 4 -14 6553.44 389.990 9 22 -4 -14 5959.59 428.383 9 22 4 -13-165.932 195.328 9 22 -4 -13 100.406 183.829 9 22 4 -12 6123.82 402.272 9 22 -4 -12 6128.63 430.283 9 22 -4 -11 6351.70 426.699 9 22 4 -11 5225.23 371.894 9 22 4 -11 6437.75 993.377 3 22 -4 -10 4106.16 373.540 9 22 4 -10 4043.09 354.793 9 22 4 -10 4046.98 770.354 3 22 4 -9 1917.06 659.796 3 22 -4 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162.867 9 22 5 -30 1039.02 161.921 8 22 -5 -29-128.482 150.667 9 22 5 -29 133.374 133.337 8 22 -5 -28 274.634 177.734 9 22 5 -28 2.28078 128.311 8 22 -5 -27 8550.66 445.957 9 22 5 -27 8411.02 447.434 8 22 -5 -26 1122.32 216.571 9 22 5 -26 1370.82 219.457 8 22 -5 -25 7648.33 443.833 9 22 5 -25 8135.40 462.262 8 22 -5 -24-88.8548 187.015 9 22 5 -24 14.0092 167.050 8 22 -5 -23 4068.19 362.374 9 22 5 -23 3772.62 345.401 8 22 -5 -22 3965.65 370.706 9 22 5 -22 3855.78 350.427 8 22 -5 -21 1307.44 280.124 9 22 5 -21 1540.89 257.437 8 22 -5 -20 15192.9 639.880 9 22 5 -20 14988.8 651.813 8 22 -5 -19 9964.51 534.600 9 22 5 -19 10221.1 546.651 8 22 -5 -18 13625.8 617.770 9 22 5 -18 14035.1 638.831 8 22 -5 -17 6798.99 470.499 9 22 5 -17 6246.35 445.769 8 22 -5 -16 9171.93 527.748 9 22 -5 -15 603.367 231.450 9 22 -5 -14 4988.52 406.860 9 22 -5 -13 2933.55 320.622 9 22 -5 -12 4947.58 404.107 9 22 -5 -11 6965.01 461.383 9 22 -5 -10 10732.3 540.373 9 22 -5 -9 362.924 205.116 9 22 -5 -8 666.733 243.728 9 22 -5 -7-88.0234 189.506 9 22 -5 -6-168.645 228.357 9 22 -5 -5 2511.87 323.144 9 22 -5 -4 13370.0 660.123 9 22 -5 -3 10347.3 598.796 9 22 -5 -2 2886.50 351.069 9 -22 -5 2 2858.26 327.123 12 -22 -5 1 16350.1 671.856 12 22 -5 -1 16449.2 718.216 9 -22 -5 0 35201.4 958.789 12 22 -5 0 34752.0 1046.66 9 22 -5 1 7523.47 537.871 9 22 -5 2 32250.3 998.114 9 22 -5 3 629.746 256.848 9 -22 5 -3 952.596 209.416 6 22 -5 4 1101.42 267.570 9 -22 5 -4 729.655 182.336 6 -22 5 -5 24376.7 734.732 6 -22 5 -6 1091.78 194.246 6 -22 5 -7 8656.54 412.671 6 -22 5 -8 1942.70 208.282 6 -22 5 -9 1148.50 162.908 6 -22 5 -10 19.2366 85.1379 6 22 -6 -31 455.131 117.261 9 22 6 -31 295.402 110.156 8 22 -6 -30-178.491 127.454 9 22 6 -30 43.1650 110.671 8 22 -6 -29 54.9652 134.481 9 22 6 -29-93.7585 120.480 8 22 -6 -28 105.677 146.989 9 22 6 -28-269.079 146.100 8 22 -6 -27 1950.71 245.368 9 22 6 -27 1966.19 242.833 8 22 -6 -26 1999.03 252.069 9 22 6 -26 1684.16 228.619 8 22 -6 -25 2104.65 262.021 9 22 6 -25 1844.12 238.152 8 22 -6 -24 1335.45 230.308 9 22 6 -24 1707.74 246.952 8 22 -6 -23 507.318 195.800 9 22 6 -23 208.461 171.503 8 22 -6 -22 11226.5 542.457 9 22 6 -22 11236.2 551.346 8 22 -6 -21-206.104 221.569 9 22 6 -21-82.6315 162.423 8 22 -6 -20 7928.70 488.546 9 22 6 -20 8467.94 490.312 8 22 -6 -19 4241.75 372.542 9 22 6 -19 4186.84 379.540 8 22 -6 -18 602.779 222.217 9 22 6 -18 1212.26 263.541 8 22 -6 -17 5442.86 420.244 9 22 6 -17 5198.22 417.380 8 22 -6 -16 1200.18 247.169 9 22 -6 -15 144.113 185.012 9 22 -6 -14 2154.44 296.669 9 22 -6 -13 16598.5 663.074 9 22 -6 -12 8682.31 486.150 9 22 -6 -11 3244.15 339.844 9 22 -6 -10 1812.17 294.976 9 22 -6 -9 219.806 211.828 9 22 -6 -8 1279.11 269.357 9 22 -6 -7 1589.58 314.401 9 22 -6 -6 3874.65 388.874 9 22 -6 -5 4554.78 420.149 9 22 -6 -4-130.935 228.867 9 22 -6 -3 6905.96 475.022 9 -22 -6 2 2798.53 331.692 12 22 -6 -2 2156.90 311.197 9 -22 -6 1 17286.3 713.773 12 22 -6 -1 17739.7 743.841 9 -22 -6 0 295.153 198.421 12 22 -6 0 479.620 252.788 9 -22 -6 -1 15880.0 650.550 12 22 -6 1 15583.3 706.973 9 22 -6 2 109.803 214.397 9 -22 6 -2 213.936 178.565 6 22 -6 3 1950.40 314.794 9 -22 6 -3 1613.10 229.837 6 -22 6 -4 3108.29 291.775 6 -22 6 -5 1196.04 200.909 6 -22 6 -6 2882.52 265.509 6 -22 6 -7 207.324 132.420 6 -22 6 -8 907.160 164.430 6 -22 6 -9 3653.56 242.945 6 22 7 -30 1298.80 167.035 8 22 -7 -30 1090.02 146.190 9 22 7 -29 458.943 135.356 8 22 -7 -29 597.064 135.865 9 22 7 -28 297.990 144.678 8 22 -7 -28 481.237 151.503 9 22 7 -27 171.139 144.974 8 22 -7 -27 181.277 152.648 9 22 -7 -26 548.937 267.623 7 22 7 -26 701.238 180.989 8 22 -7 -26 475.972 169.849 9 22 -7 -25 2530.42 372.752 7 22 -7 -25 2682.79 276.810 9 22 7 -25 2243.20 270.253 8 22 -7 -24 591.631 192.974 9 22 7 -24 960.684 208.227 8 22 -7 -23 1574.57 262.125 9 22 7 -23 1266.08 239.993 8 22 -7 -22 388.149 198.141 9 22 7 -22 252.608 169.668 8 22 -7 -21 946.041 235.663 9 22 7 -21 987.022 230.835 8 22 -7 -20 303.824 197.830 9 22 7 -20 297.018 179.904 8 22 -7 -19 85.1339 201.469 9 22 7 -19 220.210 178.089 8 22 -7 -18 1957.61 277.091 9 22 7 -18 1676.66 281.091 8 22 -7 -17 1225.95 243.864 9 22 7 -17 1064.89 237.480 8 22 -7 -16 3373.24 332.410 9 22 -7 -15 31.3732 192.848 9 22 -7 -14 3771.01 359.086 9 22 -7 -13 1396.65 266.082 9 22 -7 -12 16999.1 656.556 9 22 -7 -11 3572.71 352.374 9 22 -7 -10 9833.90 532.328 9 22 -7 -9 223.666 203.889 9 22 -7 -8 301.738 226.943 9 22 -7 -7 1135.70 257.416 9 22 -7 -6 241.391 232.165 9 22 -7 -5 5476.51 450.397 9 22 -7 -4 548.865 243.239 9 22 -7 -3 1902.18 322.289 9 -22 -7 3 1942.53 297.878 12 -22 -7 2 3746.65 359.882 12 22 -7 -2 3796.64 394.529 9 -22 -7 1 408.670 229.473 12 22 -7 -1 284.949 217.314 9 22 -7 0 11593.1 620.119 9 -22 -7 0 11885.5 582.902 12 22 -7 1 453.301 219.858 9 -22 -7 -1 913.085 223.744 12 -22 7 -1 865.405 200.084 6 22 -7 2 4325.47 399.270 9 -22 -7 -2 5051.66 398.602 12 -22 7 -2 4393.44 339.797 6 -22 7 -3 101.847 156.358 6 22 -7 3 147.891 204.211 9 -22 7 -4 1845.03 240.861 6 -22 7 -5 6046.74 367.346 6 -22 7 -6 422.968 146.977 6 -22 7 -7 356.629 134.493 6 -22 7 -8 533.681 149.401 6 -22 7 -9-119.779 97.7054 6 22 8 -30 1958.73 180.651 8 22 -8 -29 1031.44 149.460 9 22 8 -29 1238.04 165.235 8 22 -8 -28 7280.15 334.185 9 22 8 -28 6751.32 345.508 8 22 -8 -27 1079.35 186.125 9 22 8 -27 1226.34 188.984 8 22 -8 -26 2476.31 244.992 9 22 8 -26 2451.17 241.595 8 22 -8 -26 2429.98 365.732 7 22 -8 -25 1255.14 209.200 9 22 8 -25 1076.70 194.155 8 22 -8 -25 1088.31 306.070 7 22 -8 -24 958.310 196.715 9 22 8 -24 515.888 170.504 8 22 -8 -24 784.640 329.136 7 22 -8 -23 466.923 191.690 9 22 8 -23 676.417 187.461 8 22 -8 -22 3688.03 335.276 9 22 8 -22 3289.12 320.998 8 22 -8 -21 1850.48 257.996 9 22 8 -21 1859.48 265.159 8 22 -8 -20 11680.8 538.467 9 22 8 -20 11164.7 556.691 8 22 -8 -19 1063.28 235.125 9 22 8 -19 860.964 215.861 8 22 -8 -18 5259.13 401.602 9 22 8 -18 4601.66 385.276 8 22 -8 -17 4250.78 346.317 9 22 -8 -16 3988.05 345.853 9 22 -8 -15 240.513 200.595 9 22 -8 -14 5.92228 191.793 9 22 -8 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146.833 9 22 9 -26-23.1931 135.376 8 22 -9 -26 172.979 236.371 7 22 -9 -26 297.738 142.247 9 22 9 -25 4046.23 296.474 8 22 -9 -25 4025.68 408.750 7 22 -9 -25 3813.36 283.862 9 22 9 -24 870.713 178.028 8 22 -9 -24 952.446 325.878 7 22 -9 -24 730.970 179.364 9 22 9 -23 3026.13 282.336 8 22 -9 -23 3178.86 418.767 7 22 -9 -23 3257.13 288.324 9 22 9 -22 4797.38 356.575 8 22 -9 -22 5515.19 521.941 7 22 -9 -22 5013.04 353.666 9 22 -9 -21-290.067 189.122 9 22 9 -21 143.204 149.704 8 22 -9 -20 12164.9 514.709 9 22 9 -20 11506.4 544.439 8 22 -9 -19 3802.97 319.559 9 22 9 -19 3606.32 319.515 8 22 -9 -18 16499.0 613.582 9 22 -9 -17 364.972 186.590 9 22 -9 -16 34877.5 882.656 9 22 -9 -15 377.095 242.935 9 22 -9 -14 29391.0 825.336 9 22 -9 -13 130.944 196.064 9 22 -9 -12 23143.7 741.689 9 22 -9 -11 231.167 237.799 9 22 -9 -10 38755.8 968.312 9 22 -9 -9 5123.72 395.976 9 22 -9 -8 13496.8 733.481 7 22 -9 -8 12968.0 593.772 9 22 -9 -7 8385.88 648.386 7 22 -9 -7 7447.51 468.753 9 22 -9 -6 742.973 247.356 9 22 -9 -5 6648.62 436.310 9 -22 -9 4 2950.04 355.453 12 22 -9 -4 3081.78 334.552 9 -22 -9 3 2426.47 322.169 12 22 -9 -3 2175.48 311.265 9 -22 -9 2 257.794 212.152 12 22 -9 -2-36.2480 210.611 9 -22 9 1 478.893 153.362 6 -22 -9 1 531.057 220.098 12 22 -9 -1 1061.32 280.926 9 -22 9 0 1401.87 216.857 6 22 -9 0 1037.88 240.868 9 -22 -9 0 1153.37 238.457 12 -22 9 -1 8638.81 432.814 6 22 -9 1 8220.38 476.763 9 -22 -9 -1 9692.64 523.456 12 -22 -9 -2-116.128 171.351 12 -22 9 -2 298.611 141.639 6 -22 9 -3 2681.78 257.219 6 -22 -9 -3 3187.12 309.024 12 -22 9 -4 3254.46 262.824 6 -22 -9 -4 4000.02 308.796 12 -22 9 -5 3387.01 254.753 6 -22 9 -6 3271.15 233.301 6 -22 9 -7 2477.52 193.946 6 22 10 -27 244.775 119.458 8 22 10 -26 8368.68 369.418 8 22 -10 -26 8887.41 344.762 9 22 10 -25 1489.10 194.053 8 22 -10 -25 1303.93 280.137 7 22 -10 -25 1671.39 189.005 9 22 -10 -24 14817.2 697.625 7 22 10 -24 13942.7 506.704 8 22 -10 -24 13803.0 465.911 9 22 10 -23 1899.01 228.241 8 22 -10 -23 1823.47 358.089 7 22 -10 -23 1778.76 202.953 9 22 10 -22 16945.9 589.368 8 22 -10 -22 16963.6 809.228 7 22 -10 -22 17088.9 544.033 9 22 10 -21 1599.97 222.757 8 22 -10 -21 1496.28 214.586 9 22 -10 -21 1655.44 378.950 7 22 -10 -20 17731.5 585.559 9 22 -10 -20 18938.6 885.666 7 22 -10 -19 427.285 167.076 9 22 -10 -19 650.626 319.903 7 22 -10 -18 5698.79 363.521 9 22 -10 -18 5827.24 567.138 7 22 -10 -17 2481.82 440.233 7 22 -10 -17 2900.20 264.041 9 22 -10 -16 1968.74 240.477 9 22 -10 -15 596.815 216.403 9 22 -10 -14 2455.48 294.144 9 22 -10 -13 9546.29 482.290 9 -22 -10 13 8625.36 548.847 11 22 -10 -12 1244.69 259.740 9 22 -10 -12 1389.54 373.983 7 -22 -10 12 979.988 248.424 11 22 -10 -11 8888.16 665.971 7 22 -10 -11 8952.50 483.945 9 22 -10 -10 435.896 343.265 7 22 -10 -10 565.422 219.779 9 22 -10 -9 366.640 319.338 7 22 -10 -9 312.641 185.941 9 22 -10 -8 600.417 343.068 7 22 -10 -8 297.967 190.190 9 22 -10 -7 3975.63 510.924 7 22 -10 -7 2395.75 300.794 9 22 -10 -6 654.276 229.671 9 -22 -10 6 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184.066 8 23 3 -21 4.72779 170.860 9 23 -3 -21 38.3383 173.157 9 23 3 -20 11653.2 601.941 8 23 -3 -20 12231.1 585.944 9 23 3 -20 11076.0 531.248 9 23 -3 -19 14.6562 230.280 9 23 3 -19-24.3978 179.023 9 23 -3 -18-187.722 220.384 9 23 3 -18-225.030 191.077 9 23 3 -17 4662.15 367.305 9 23 -3 -17 4560.72 384.902 9 23 3 -16 494.151 171.010 9 23 -3 -16 456.299 212.450 9 23 3 -15 28961.0 808.393 9 23 -3 -15 31396.6 891.424 9 23 -3 -14 11806.5 568.761 9 23 3 -14 11862.9 535.112 9 23 -3 -13 20024.2 731.945 9 23 3 -13 20345.2 691.485 9 23 3 -12 6868.81 405.714 9 23 -3 -12 7114.41 445.317 9 23 3 -11 333.373 186.225 9 23 -3 -11 456.270 214.305 9 23 3 -10 664.285 221.193 9 23 -3 -10 747.038 240.645 9 23 -3 -9 9551.66 536.669 9 23 3 -9 9721.57 521.709 9 23 -3 -8 740.926 263.617 9 23 3 -8 537.043 197.845 9 23 -3 -7 6498.16 479.404 9 23 3 -7 5793.16 436.820 9 23 -3 -6 8920.58 538.289 9 23 3 -6 9089.32 511.985 9 23 -3 -5 2678.08 372.248 9 23 3 -5 1674.60 284.677 9 23 3 -4 11447.8 585.526 9 23 -3 -4 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6160.24 389.182 9 23 4 -26 5628.20 384.436 8 23 4 -25 1509.40 226.242 9 23 -4 -25 1479.54 243.538 9 23 4 -25 1316.74 224.023 8 23 -4 -24 1082.48 243.450 9 23 4 -24 746.452 188.717 9 23 4 -24 981.761 223.251 8 23 4 -23 8551.22 432.737 9 23 -4 -23 9156.85 501.608 9 23 4 -23 8671.05 500.807 8 23 4 -22-62.8647 171.197 9 23 -4 -22 147.965 180.134 9 23 4 -22-147.798 183.258 8 23 4 -21 531.809 210.894 9 23 -4 -21 546.207 215.021 9 23 4 -21 36.3469 171.015 8 23 -4 -20 10195.3 535.575 9 23 4 -20 9806.40 494.099 9 23 4 -20 9638.79 545.106 8 23 4 -19 9623.65 482.993 9 23 -4 -19 10254.4 541.564 9 23 4 -19 10634.0 566.127 8 23 -4 -18 21961.9 761.706 9 23 4 -18 21626.9 689.283 9 23 4 -17 11746.4 505.661 9 23 -4 -17 10648.5 552.334 9 23 4 -16 59179.6 1102.64 9 23 -4 -16 58174.9 1209.45 9 23 -4 -15 2953.58 334.144 9 23 4 -15 2503.21 293.600 9 23 -4 -14 1881.61 267.683 9 23 4 -14 2298.80 260.564 9 23 -4 -13 9682.77 519.061 9 23 4 -13 10479.8 497.292 9 23 4 -12 1950.53 269.453 9 23 -4 -12 2101.50 283.545 9 23 4 -11 239.433 208.229 9 23 -4 -11 180.363 226.121 9 23 -4 -10 425.862 229.495 9 23 4 -10 469.606 181.683 9 23 -4 -9 929.221 239.665 9 23 4 -9 1003.85 237.987 9 23 -4 -8 671.794 249.766 9 23 4 -8 728.055 241.794 9 23 4 -7-123.003 202.085 9 23 -4 -7 259.507 217.070 9 23 -4 -6 583.042 241.226 9 23 4 -6 564.222 211.443 9 23 -4 -5 1553.56 307.009 9 23 4 -5 1066.18 266.794 9 23 -4 -4 570.056 238.755 9 23 4 -4 604.832 253.858 9 23 4 -3 427.532 260.541 9 23 -4 -3 120.085 239.524 9 23 -4 -2 5267.76 452.866 9 23 4 -2 4995.76 423.275 9 -23 -4 2 5464.15 404.336 12 23 -4 -1-229.374 277.227 9 23 4 -1 254.386 232.174 9 23 4 0 22637.1 786.467 9 23 -4 0 27450.0 913.649 9 23 -4 1 63.4903 235.461 9 -23 4 -2 8771.33 459.061 6 23 -4 2 8620.18 527.018 9 -23 4 -3 6445.95 402.788 6 -23 -4 -3 5318.98 319.292 6 23 -4 3 6578.36 472.913 9 -23 4 -4 144.190 145.785 6 -23 4 -5 10825.4 473.053 6 -23 4 -6 2245.76 228.583 6 -23 4 -7 1883.21 202.349 6 -23 4 -8 52.3970 103.500 6 -23 4 -9 312.354 105.544 6 23 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6499.56 460.558 9 23 -5 -5 1629.38 278.092 9 23 -5 -4 2812.65 369.289 9 23 -5 -3 13118.1 645.957 9 -23 -5 2 334.681 190.057 12 23 -5 -2 748.232 247.256 9 -23 -5 1 23876.5 774.343 12 23 -5 -1 25045.2 875.000 9 23 -5 0 6137.93 474.484 9 23 -5 1 8092.93 522.691 9 23 -5 2-127.124 212.374 9 -23 5 -2-113.469 170.586 6 23 -5 3 5795.33 435.573 9 -23 5 -3 5443.67 362.041 6 -23 5 -4 1460.90 213.996 6 -23 5 -5 2929.42 257.929 6 -23 5 -6 175.244 140.212 6 -23 5 -7 404.853 131.543 6 -23 5 -8 418.825 122.963 6 23 -6 -30 1753.99 173.360 9 23 6 -29 256.527 132.379 8 23 -6 -29 800.732 178.969 9 23 6 -28 4698.06 321.774 8 23 -6 -28 5287.23 321.071 9 23 6 -27 4474.44 321.678 8 23 -6 -27 4533.72 314.301 9 23 6 -26 171.543 140.992 8 23 -6 -26-15.1384 157.459 9 23 6 -25 4879.50 377.573 8 23 -6 -25 5131.67 364.595 9 23 6 -24 5554.72 402.909 8 23 -6 -24 6192.69 394.282 9 23 6 -23 2459.76 281.879 8 23 -6 -23 2734.49 306.968 9 23 6 -22 1611.35 256.236 8 23 -6 -22 1953.73 276.142 9 23 6 -21 2001.93 291.236 8 23 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124.396 6 -23 6 -8 610.298 120.494 6 23 -7 -30 2037.22 172.766 9 23 7 -29 300.673 125.259 8 23 -7 -29 319.025 137.292 9 23 7 -28 721.209 151.803 8 23 -7 -28 999.109 178.688 9 23 7 -27 1483.44 196.888 8 23 -7 -27 1089.30 179.399 9 23 7 -26-116.498 134.138 8 23 -7 -26 232.132 244.013 7 23 -7 -26 73.9750 143.854 9 23 7 -25 901.371 194.073 8 23 -7 -25 858.485 306.135 7 23 -7 -25 874.884 201.667 9 23 -7 -24-75.2477 176.377 9 23 7 -24 81.5545 145.008 8 23 -7 -23 291.117 163.671 9 23 7 -23 491.808 179.738 8 23 -7 -22 2741.65 292.859 9 23 7 -22 2091.06 271.273 8 23 -7 -21 2151.36 271.767 9 23 7 -21 2039.87 282.364 8 23 -7 -20 2550.04 299.342 9 23 7 -20 2419.24 313.853 8 23 -7 -19 1908.68 273.972 9 23 -7 -18 9711.47 502.374 9 23 -7 -17 883.298 209.069 9 23 -7 -16 6321.02 427.520 9 23 -7 -15 7188.42 460.850 9 23 -7 -14 3200.20 339.847 9 23 -7 -13 6967.12 436.897 9 23 -7 -12 3852.05 363.187 9 23 -7 -11 173.594 210.002 9 23 -7 -10 801.822 233.307 9 23 -7 -9 6990.78 463.623 9 23 -7 -8 775.476 250.131 9 23 -7 -7 10467.9 555.069 9 23 -7 -6 2466.27 324.703 9 23 -7 -5 6645.00 469.774 9 -23 -7 4 16142.5 690.006 12 23 -7 -4 14769.8 667.260 9 -23 -7 3 11475.1 594.190 12 23 -7 -3 12605.6 617.731 9 -23 -7 2 2144.73 298.752 12 23 -7 -2 2064.78 315.834 9 -23 -7 1 3205.49 336.122 12 23 -7 -1 3759.21 384.999 9 23 -7 0-46.4225 220.096 9 -23 -7 0 491.574 198.926 12 -23 7 0 180.556 147.774 6 23 -7 1 1426.91 279.310 9 -23 7 -1 1332.87 223.915 6 -23 -7 -1 1537.82 241.927 12 23 -7 2 3147.69 329.972 9 -23 7 -2 3669.70 303.318 6 -23 7 -3 403.753 169.581 6 -23 7 -4 6291.93 355.042 6 -23 7 -5 1599.69 205.632 6 -23 7 -6 1006.38 174.017 6 -23 7 -7 6046.62 291.130 6 23 -8 -29 1790.76 156.642 9 23 8 -28 2836.57 226.258 8 23 -8 -28 3160.28 230.278 9 23 8 -27 34.3173 118.698 8 23 -8 -27 92.0624 127.385 9 23 -8 -26 2439.13 351.870 7 23 8 -26 2755.19 294.427 8 23 -8 -26 2484.25 245.394 9 23 -8 -25 2274.46 362.049 7 23 8 -25 2143.68 242.027 8 23 -8 -25 2302.01 243.977 9 23 -8 -24 5583.86 486.427 7 23 -8 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148.114 6 -23 -8 -1 126.972 158.882 12 -23 8 -2 2417.55 247.721 6 -23 -8 -2 1923.22 243.776 12 -23 8 -3 2776.37 247.616 6 -23 8 -4 271.475 129.401 6 -23 8 -5 5292.62 294.980 6 -23 8 -6 118.419 109.157 6 23 -9 -27 112.272 112.958 9 23 -9 -26 2041.19 206.155 9 23 -9 -26 1218.08 364.674 7 23 -9 -25 324.154 144.731 9 23 9 -25 80.1127 128.155 8 23 -9 -25 273.279 256.702 7 23 -9 -24 2556.55 240.027 9 23 9 -24 2451.74 258.641 8 23 -9 -24 2049.82 358.228 7 23 -9 -23-125.554 144.681 9 23 9 -23-6.66582 127.269 8 23 -9 -23 213.724 290.221 7 23 -9 -22 5622.14 350.877 9 23 -9 -22 6162.91 543.500 7 23 -9 -21 1816.94 241.779 9 23 -9 -21 2167.54 412.797 7 23 -9 -20 5377.50 344.126 9 23 -9 -19 361.484 200.036 9 23 -9 -18 545.233 186.817 9 23 -9 -17 929.578 225.105 9 23 -9 -16 290.160 183.509 9 23 -9 -15 135.785 183.512 9 23 -9 -14 10141.8 508.541 9 23 -9 -13 5192.98 382.910 9 23 -9 -12 15191.8 605.883 9 23 -9 -11 10594.9 533.660 9 23 -9 -10-15.5153 212.935 9 23 -9 -9 12577.8 566.917 9 23 -9 -9 13111.5 723.814 7 23 -9 -8 3853.36 361.443 9 23 -9 -8 3667.63 455.346 7 23 -9 -7 5460.06 402.683 9 23 -9 -6 6198.52 437.724 9 -23 -9 5 527.882 250.995 12 23 -9 -5 299.821 198.225 9 23 -9 -4 9194.09 512.822 9 -23 -9 4 9415.60 533.556 12 -23 -9 3-92.3938 178.113 12 23 -9 -3 0.12465 199.274 9 23 -9 -2 1339.05 256.256 9 -23 -9 2 1312.10 237.090 12 -23 9 2 916.038 175.170 6 23 -9 -1 1558.75 265.182 9 -23 -9 1 1740.58 267.186 12 -23 9 1 1591.63 218.294 6 23 -9 0-229.959 199.966 9 -23 -9 0-338.375 190.194 12 -23 -9 -1 5755.09 384.431 12 -23 9 -1 5397.31 331.745 6 -23 -9 -2 3096.97 287.091 12 -23 9 -2 2624.88 243.973 6 -23 9 -3 2709.14 227.463 6 -23 9 -4 3722.21 249.965 6 -23 9 -5-19.0642 103.321 6 23 -10 -26 7258.59 407.552 7 23 -10 -26 7905.92 295.171 9 23 -10 -25 1600.11 206.788 9 23 -10 -25-210.062 242.424 7 23 -10 -24 6371.70 305.948 9 23 -10 -24 5518.62 449.357 7 23 -10 -23 2101.95 202.647 9 23 -10 -23 2280.00 361.169 7 23 -10 -22 4007.45 272.493 9 23 -10 -22 4502.27 478.330 7 23 -10 -21 2757.20 250.902 9 23 -10 -21 2687.94 418.130 7 23 -10 -20 9818.97 428.943 9 23 -10 -20 10380.5 676.044 7 23 -10 -19-100.751 167.398 9 23 -10 -19-142.087 325.947 7 23 -10 -18 1220.39 206.092 9 23 -10 -18 1549.50 405.746 7 23 -10 -17-204.867 178.951 9 23 -10 -17 176.795 309.671 7 23 -10 -16 3824.91 304.555 9 23 -10 -16 3483.95 473.168 7 23 -10 -15 2106.71 447.727 7 23 -10 -15 2078.48 256.305 9 23 -10 -14 7077.06 412.229 9 23 -10 -14 8719.34 666.459 7 -23 -10 14 8307.57 496.092 11 23 -10 -13 7144.17 424.627 9 23 -10 -13 6778.93 611.033 7 -23 -10 13 7680.31 476.805 11 23 -10 -12 9691.74 660.558 7 23 -10 -12 8562.92 463.238 9 23 -10 -11 736.566 329.042 7 23 -10 -11 838.150 229.211 9 23 -10 -10 7154.35 587.967 7 23 -10 -10 6269.89 409.081 9 23 -10 -9 1033.53 360.023 7 23 -10 -9 1270.19 248.533 9 23 -10 -8 962.642 384.750 7 23 -10 -8 476.100 204.876 9 23 -10 -7 215.030 188.807 9 -23 -10 7 100.649 185.847 12 23 -10 -6 523.571 220.652 9 -23 -10 6 390.880 202.035 12 -23 -10 5 3518.61 366.565 12 23 -10 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210.966 12 -23 -11 1 4250.46 364.266 12 -23 -11 0 103.991 149.677 12 -23 -11 -1 4388.56 321.393 12 -23 -11 -2 339.150 137.712 12 -23 -12 25 1985.13 211.667 11 -23 -12 24 232.699 142.992 11 23 -12 -24-135.049 218.831 7 -23 -12 23 2408.89 258.006 11 23 -12 -23 3223.73 357.899 7 -23 -12 22 105.696 152.469 11 23 -12 -22 290.952 264.047 7 -23 -12 21 6183.87 398.035 11 23 -12 -21 7032.16 517.991 7 23 -12 -20 1887.95 353.773 7 -23 -12 20 1414.16 229.569 11 -23 -12 19 7537.80 451.582 11 23 -12 -19 7143.74 551.350 7 -23 -12 18 91.0509 172.125 11 23 -12 -18 124.801 310.378 7 -23 -12 17 2006.85 279.234 11 23 -12 -17 1515.50 368.225 7 -23 -12 16 3184.60 316.470 11 23 -12 -16 3481.33 468.331 7 -23 -12 15-368.593 190.396 11 23 -12 -15-231.740 322.329 7 -23 -12 14 172.563 185.662 11 23 -12 -14-214.406 331.612 7 23 -12 -13-305.785 294.109 7 -23 -12 13-167.252 187.658 11 23 -12 -12 499.915 317.376 7 -23 -12 12 367.159 197.479 11 23 -12 -11 2188.15 388.643 7 -23 -12 11 1687.13 266.910 12 23 -12 -10 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749.743 332.939 7 25 -11 -12 597.530 194.575 9 25 -11 -11 865.721 204.785 9 25 -11 -11 1600.52 320.091 7 -25 -11 11 1084.88 221.916 12 25 -11 -10 666.161 199.308 9 25 -11 -10 286.404 261.261 7 -25 -11 10 530.772 178.316 12 25 -11 -9 2204.44 261.450 9 -25 -11 9 4026.81 331.414 12 25 -11 -8 954.023 204.736 9 -25 -11 8 1550.98 240.384 12 -25 -11 7 6592.78 408.025 12 25 -11 -7 5980.97 366.989 9 25 -11 -6 1631.21 219.418 9 -25 -11 6 2190.66 261.565 12 -25 -11 5 5102.44 347.108 12 25 -11 -5 4073.41 282.638 9 25 -11 -4 729.463 187.796 9 -25 -11 4 445.089 158.051 12 -25 -11 3 254.932 142.687 12 -25 -11 2 125.089 127.900 12 -25 -11 1 696.792 152.686 12 25 -12 -23 2390.56 267.838 7 25 -12 -22 116.744 201.526 7 -25 -12 22 115.399 122.648 11 25 -12 -21 7939.59 470.326 7 -25 -12 21 6706.53 342.347 11 -25 -12 20-181.704 151.594 11 25 -12 -20 109.798 269.458 7 -25 -12 20 200.954 128.557 12 -25 -12 19 7807.37 357.454 12 -25 -12 19 8199.46 393.945 11 -25 -12 18 1190.51 183.152 12 25 -12 -18 1582.26 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2282.93 299.752 7 28 -9 -20 1908.78 187.435 9 28 -9 -19-326.888 254.672 7 28 -9 -19 104.188 134.534 9 28 -9 -18 7570.66 489.166 7 28 -9 -18 7103.78 339.293 9 28 -9 -17 136.538 261.094 7 28 -9 -17 561.541 177.028 9 28 -9 -16 6382.99 443.386 7 28 -9 -16 5872.96 322.656 9 28 -9 -15 269.186 245.792 7 28 -9 -15-110.538 147.601 9 28 -9 -14 4241.58 390.496 7 28 -9 -14 3240.65 265.073 9 28 -9 -13 382.699 255.592 7 28 -9 -13 178.464 156.461 9 -28 -9 13 147.501 138.141 12 28 -9 -12 1735.56 214.086 9 -28 -9 12 2096.16 237.401 12 -28 -9 11 367.178 152.915 12 28 -9 -11 25.0087 141.475 9 28 -9 -10 4363.06 289.659 9 -28 -9 10 4894.75 321.592 12 28 -9 -9 43.6978 143.037 9 -28 9 9 133.020 97.2584 6 28 -9 -8 3167.23 256.596 9 -28 -9 8 3743.51 265.073 12 28 -9 -7 49.3774 131.328 9 -28 -9 7-157.981 131.455 12 -28 9 7 193.338 96.6775 6 -28 -9 6 2749.49 222.680 12 28 -9 -6 2445.57 219.120 9 28 -10 -22 8598.01 420.490 7 28 -10 -21 1205.10 236.080 7 28 -10 -20-28.8951 205.125 7 28 -10 -19 15850.2 607.526 7 28 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5536.83 315.551 12 29 -5 -8 260.302 163.721 9 -29 -5 8 481.696 156.579 12 29 -5 -7 3040.98 278.782 9 29 -5 -6 295.374 177.181 9 29 -5 -5 1915.07 224.698 9 -29 5 5 2326.12 197.180 6 29 -5 -4 94.1211 139.036 9 -29 5 4 175.826 101.370 6 -29 5 3 41.8667 94.3510 6 29 -6 -25 541.860 186.999 7 29 -6 -25 487.081 117.728 9 29 -6 -24 226.498 201.548 7 29 -6 -24 178.667 118.627 9 29 -6 -23 2192.37 198.960 9 29 -6 -22 544.911 147.899 9 29 -6 -21 1772.23 197.733 9 29 -6 -20 10185.1 413.383 9 29 -6 -19 64.9675 157.629 9 29 -6 -18 2433.42 257.196 9 29 -6 -17 6239.29 351.388 9 29 -6 -16 344.981 196.167 9 29 -6 -15 13289.2 502.917 9 29 -6 -14 44.7912 210.469 9 29 -6 -13 9533.60 433.307 9 29 -6 -12 668.565 189.764 9 29 -6 -11 275.507 156.357 9 -29 -6 10 191.303 128.417 12 29 -6 -10 848.179 186.993 9 -29 -6 9 1715.04 206.669 12 29 -6 -9 1621.99 217.204 9 -29 -6 8 2572.90 227.121 12 29 -6 -8 1577.36 204.249 9 29 -6 -7 4643.60 315.781 9 29 -6 -6 570.148 155.643 9 -29 6 6 156.396 96.9348 6 29 -6 -5 1940.47 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3223.63 260.597 9 -29 7 7 2087.57 174.547 6 29 -7 -7 2800.31 243.005 9 -29 7 6 331.343 108.015 6 29 -7 -6-242.246 142.454 9 -29 7 5 644.544 120.162 6 29 -7 -5 388.149 150.347 9 29 -8 -23 1029.54 210.628 7 29 -8 -22 720.259 139.245 9 29 -8 -22 1479.25 261.814 7 29 -8 -21 45.8581 114.947 9 29 -8 -21-190.626 197.086 7 29 -8 -20 1741.62 188.761 9 29 -8 -20 2051.66 292.508 7 29 -8 -19 340.870 144.016 9 29 -8 -19 332.138 239.206 7 29 -8 -18 14504.9 458.029 9 29 -8 -18 16170.1 625.034 7 29 -8 -17 2461.61 251.612 9 29 -8 -17 2201.17 293.376 7 29 -8 -16 11784.1 440.062 9 29 -8 -16 14395.3 597.665 7 29 -8 -15 5018.22 321.409 9 29 -8 -15 5505.30 399.822 7 29 -8 -14 6591.17 409.709 7 29 -8 -14 6091.04 333.320 9 29 -8 -13 1666.52 232.757 9 -29 -8 13 1901.05 210.024 12 -29 -8 12 8128.47 380.622 12 29 -8 -12 6907.97 349.836 9 -29 -8 11 286.777 139.315 12 29 -8 -11-187.055 143.466 9 29 -8 -10 7865.30 363.048 9 -29 -8 10 8150.03 363.460 12 29 -8 -9 174.810 150.875 9 -29 8 9-13.6398 89.3161 6 -29 -8 9 358.122 125.447 12 -29 -8 8 6369.74 298.574 12 29 -8 -8 6050.63 315.593 9 29 -8 -7 142.047 126.570 9 29 -9 -21 1001.16 227.787 7 29 -9 -20 744.548 203.676 7 29 -9 -19 9013.83 453.201 7 29 -9 -19 6187.81 287.025 9 29 -9 -18 382.858 213.427 7 29 -9 -18 831.650 182.906 9 29 -9 -17 7855.93 440.260 7 29 -9 -17 6439.35 298.943 9 29 -9 -16-75.2916 148.562 9 29 -9 -16 428.380 238.142 7 29 -9 -15 3557.54 322.952 7 -29 -9 15 3652.78 253.264 12 29 -9 -15 2918.02 223.322 9 -29 -9 14 341.726 133.254 12 29 -9 -14 360.253 153.975 9 -29 -9 13 3596.83 252.503 12 29 -9 -13 2140.57 204.059 9 -29 -9 12-9.83366 119.847 12 29 -9 -12 201.235 148.770 9 -29 -9 11 832.927 146.060 12 29 -9 -11 955.919 170.551 9 -29 -9 10 1370.40 170.610 12 29 -9 -10 1044.72 163.297 9 -29 -9 9 2629.92 206.254 12 -29 -10 18 3336.13 218.644 12 -29 -10 17 505.588 126.922 12 -29 -10 16 2543.49 206.750 12 -29 -10 15 50.1985 107.901 12 -29 -10 14 7089.34 328.287 12 -29 -10 13-149.131 110.882 12 -29 -10 12 3195.68 223.635 12 -29 -10 11 1109.49 157.067 12 30 0 -25-156.295 111.283 9 30 0 -24 3699.57 233.678 9 30 0 -23-25.4480 122.292 9 30 0 -22 1996.34 196.443 9 30 0 -21 282.926 134.702 9 30 0 -20 218.600 132.174 9 30 0 -19-49.3343 142.875 9 30 0 -18 53.4733 142.863 9 30 0 -17-33.1835 152.573 9 30 0 -16 387.691 170.525 9 30 0 -15 20.1795 161.305 9 30 0 -14 1403.38 216.629 9 30 0 -13-239.709 150.298 9 30 0 -12 182.920 152.019 9 30 0 -11 176.685 161.788 9 30 0 -10 162.886 150.967 9 30 0 -9 208.199 164.640 9 30 0 -8-221.215 155.119 9 30 0 -7-200.760 152.655 9 30 0 -6 9862.32 387.902 9 -30 0 5 138.421 89.7186 6 -30 0 4 5270.81 240.209 6 30 -1 -26 5670.21 248.370 9 30 -1 -25 122.510 124.331 9 30 1 -24 1652.73 168.723 9 30 -1 -24 1856.08 187.611 9 30 1 -23 731.693 150.980 9 30 -1 -23 655.141 140.005 9 30 1 -22 1409.95 192.719 9 30 -1 -22 1606.85 189.203 9 30 1 -21 5020.78 292.783 9 30 -1 -21 4766.25 293.706 9 30 1 -20 2247.61 219.294 9 30 -1 -20 2490.39 240.556 9 30 1 -19 3102.98 252.558 9 30 -1 -19 3458.18 271.388 9 30 -1 -18 1161.51 200.209 9 30 1 -18 1281.36 219.845 9 30 -1 -17 6583.68 365.649 9 30 1 -17 7607.66 375.327 9 30 -1 -16 492.925 205.184 9 30 1 -16 322.394 179.845 9 30 1 -15 174.582 166.269 9 30 -1 -15 374.810 173.112 9 30 -1 -14 1481.87 214.869 9 30 1 -14 1735.62 233.267 9 30 -1 -13 5.09760 156.686 9 30 1 -13 17.5423 151.331 9 30 1 -12 252.631 166.723 9 30 -1 -12 8.82826 154.250 9 30 1 -11 71.6105 157.733 9 30 -1 -11 240.876 165.290 9 30 1 -10 427.206 163.846 9 30 -1 -10 336.502 154.068 9 30 -1 -9 470.245 180.254 9 30 1 -9 356.579 153.732 9 30 1 -8 179.623 155.114 9 30 -1 -8 330.164 171.230 9 30 1 -7 257.438 154.044 9 30 -1 -7-436.374 180.493 9 30 1 -6 728.755 152.290 9 30 -1 -6 1102.65 173.676 9 30 -1 -5 300.428 137.458 9 -30 -1 5 236.605 96.4360 6 -30 1 5 265.428 96.0820 6 -30 1 4 257.569 92.5286 6 30 -2 -26-23.7437 98.5661 9 30 -2 -25 201.411 113.672 9 30 -2 -24 3639.27 240.435 9 30 2 -23 57.0097 120.078 9 30 -2 -23 268.620 136.054 9 30 2 -22 3072.44 224.323 9 30 -2 -22 3310.13 242.599 9 30 2 -21 962.082 166.299 9 30 -2 -21 1206.31 183.623 9 30 2 -20 502.388 147.244 9 30 -2 -20 87.4221 135.096 9 30 -2 -19 2169.47 239.263 9 30 2 -19 2568.66 236.417 9 30 -2 -18 1756.32 222.669 9 30 2 -18 1548.72 205.179 9 30 -2 -17 2553.16 292.952 9 30 2 -17 1758.08 227.750 9 30 -2 -16 2660.15 294.541 9 30 2 -16 1557.77 209.897 9 30 -2 -15 1330.93 246.299 9 30 2 -15 276.785 170.229 9 30 -2 -14 1164.58 226.865 9 30 2 -14 98.2810 154.121 9 30 -2 -13 1391.45 239.348 9 30 2 -13 21.5448 152.473 9 30 2 -12-115.399 149.587 9 30 -2 -12-24.6817 186.086 9 30 2 -11 95.8493 152.860 9 30 -2 -11-29.0604 154.644 9 30 -2 -10 126.738 162.009 9 30 2 -10-14.8109 148.421 9 30 -2 -9 383.735 178.733 9 30 2 -9 324.296 156.535 9 30 2 -8 76.5488 136.812 9 30 -2 -8-91.3134 154.219 9 30 -2 -7-260.922 166.184 9 30 -2 -6 1121.14 171.833 9 -30 -2 6 895.250 121.906 6 30 -2 -5 8.78180 146.866 9 -30 2 5 171.440 102.548 6 -30 2 4 1781.44 156.226 6 30 -3 -26 1197.44 139.005 9 30 -3 -25 79.1929 101.374 9 30 -3 -24 1861.27 186.250 9 30 -3 -23 636.037 143.396 9 30 -3 -22 106.665 120.876 9 30 -3 -21 3784.31 270.000 9 30 -3 -20 972.681 180.864 9 30 -3 -19-153.565 153.871 9 30 -3 -18 726.324 172.730 9 30 -3 -17 116.121 145.899 9 30 -3 -16 1349.40 210.465 9 30 -3 -15 1511.08 229.071 9 30 -3 -14 5282.17 346.137 9 30 -3 -13 2458.47 252.455 9 30 -3 -12 19.2524 154.806 9 30 -3 -11 1925.02 241.489 9 30 -3 -10-23.3371 165.439 9 30 -3 -9 4250.31 303.723 9 30 -3 -8 106.512 152.910 9 30 -3 -7 3725.01 278.873 9 30 -3 -6 11.6353 138.375 9 -30 3 6 34.9021 88.8456 6 30 -3 -5 569.173 157.910 9 -30 3 5 469.395 112.008 6 -30 3 4 84.2490 87.9613 6 30 -4 -25 85.1445 104.888 9 30 -4 -24 455.382 137.652 9 30 -4 -23 214.103 123.520 9 30 -4 -22 991.821 167.986 9 30 -4 -21 3598.84 252.613 9 30 -4 -20 58.9150 144.829 9 30 -4 -19 3038.91 253.775 9 30 -4 -18 902.784 178.392 9 30 -4 -17 155.595 160.017 9 30 -4 -16 2419.48 250.116 9 30 -4 -15 2327.87 260.531 9 30 -4 -14 429.955 189.072 9 30 -4 -13 8932.84 417.996 9 30 -4 -12 518.136 198.371 9 -30 -4 11 9544.94 381.368 12 30 -4 -11 9321.53 419.877 9 30 -4 -10-152.199 163.153 9 30 -4 -9 4253.94 298.725 9 30 -4 -8 2154.14 231.897 9 30 -4 -7 629.756 169.728 9 -30 4 6 342.207 117.801 6 30 -4 -6-0.21505 137.296 9 -30 4 5-57.7554 81.3234 6 30 -4 -5 67.8176 118.428 9 30 -5 -24 367.403 194.371 7 30 -5 -24 564.209 133.688 9 30 -5 -23 4408.35 248.479 9 30 -5 -22 92.0769 125.100 9 30 -5 -21 1754.66 201.870 9 30 -5 -20 166.183 138.954 9 30 -5 -19 1360.17 201.566 9 30 -5 -18 4339.92 286.191 9 30 -5 -17 7029.33 362.514 9 30 -5 -16 3870.42 303.992 9 30 -5 -15 142.594 163.778 9 30 -5 -14 1797.63 233.843 9 30 -5 -13 261.308 168.220 9 -30 -5 12 7509.76 353.496 12 30 -5 -12 6979.08 368.215 9 -30 -5 11 319.034 127.697 12 30 -5 -11 65.3026 148.978 9 -30 -5 10 12088.4 404.892 12 30 -5 -10 12283.6 463.076 9 30 -5 -9 781.248 181.375 9 30 -5 -8 6566.34 331.580 9 30 -5 -7 752.950 170.213 9 -30 5 7 483.795 119.165 6 30 -5 -6 1368.78 170.116 9 -30 5 6 1070.98 130.336 6 30 -6 -23 395.210 180.236 7 30 -6 -23 585.045 134.527 9 30 -6 -22 1717.18 252.317 7 30 -6 -22 1289.85 169.444 9 30 -6 -21 3547.98 321.366 7 30 -6 -21 3223.79 231.525 9 30 -6 -20 168.467 138.017 9 30 -6 -19 5802.70 308.692 9 30 -6 -18 364.698 153.626 9 30 -6 -17 117.023 138.289 9 30 -6 -16-209.055 219.850 7 30 -6 -16 32.8290 140.013 9 30 -6 -15 1201.97 252.126 7 30 -6 -15 1053.64 179.268 9 30 -6 -14-188.600 222.679 7 30 -6 -14-54.5655 135.956 9 30 -6 -13 1387.43 201.362 9 30 -6 -12 910.329 185.223 9 -30 -6 12 985.260 168.895 12 -30 -6 11 2881.71 230.968 12 30 -6 -11 2842.03 248.943 9 -30 -6 10 217.418 113.001 12 30 -6 -10-122.311 138.003 9 30 -6 -9 918.797 174.127 9 30 -6 -8-201.767 151.860 9 -30 6 8 70.8670 86.2008 6 30 -6 -7 602.505 151.353 9 -30 6 7-6.91288 92.8937 6 30 -7 -22 1126.07 215.881 7 30 -7 -21-169.771 120.346 9 30 -7 -21 513.435 213.686 7 30 -7 -20 2554.30 200.448 9 30 -7 -20 3022.51 282.461 7 30 -7 -19 253.548 124.208 9 30 -7 -19 99.5537 196.770 7 30 -7 -18 5657.51 299.142 9 30 -7 -18 6865.78 406.344 7 30 -7 -17 2587.40 225.053 9 30 -7 -17 2790.54 312.509 7 30 -7 -16 4115.36 279.599 9 30 -7 -16 4731.47 372.355 7 30 -7 -15 3457.39 254.472 9 30 -7 -15 4233.70 331.213 7 30 -7 -14 1788.04 198.913 9 -30 -7 14 1630.14 184.311 12 -30 -7 13 3149.65 245.543 12 30 -7 -13 2755.09 235.962 9 -30 -7 12 1807.31 200.203 12 30 -7 -12 1776.19 194.360 9 -30 -7 11 1164.36 161.880 12 30 -7 -11 756.690 162.519 9 30 -7 -10 346.513 137.521 9 30 -7 -9 819.293 156.460 9 30 -7 -8-146.574 133.289 9 30 -8 -20 44.4370 185.452 7 30 -8 -19 3320.82 294.220 7 30 -8 -18 376.255 141.665 9 30 -8 -18 101.257 185.052 7 30 -8 -17 3177.11 222.037 9 30 -8 -17 4147.40 326.036 7 -30 -8 16 278.730 118.009 12 30 -8 -16-92.1524 121.613 9 -30 -8 15-12.1974 117.158 12 30 -8 -15-120.723 116.657 9 30 -8 -14 1847.25 185.813 9 -30 -8 14 2488.89 210.449 12 30 -8 -13 1261.35 170.750 9 -30 -8 13 1967.22 191.686 12 30 -8 -12 286.274 129.574 9 -30 -8 12 554.053 139.423 12 30 -8 -11 1590.08 178.934 9 -30 -9 17 660.296 115.916 12 -30 -9 16 8746.17 334.588 12 -30 -9 15 1622.93 162.038 12 -30 -9 14 5779.03 275.342 12 31 0 -23-27.5319 112.010 9 31 0 -22 2506.91 195.296 9 31 0 -21-255.181 125.562 9 31 0 -20 1866.98 184.806 9 31 0 -19-85.7556 133.294 9 31 0 -18-41.9897 148.630 9 31 0 -17-42.4990 129.887 9 31 0 -16 2716.35 233.386 9 31 0 -15 201.441 156.651 9 31 0 -14 310.983 146.743 9 31 0 -13 43.7143 140.831 9 31 0 -12 3426.13 268.125 9 31 0 -11 21.0234 132.975 9 31 0 -10 6562.77 327.397 9 31 0 -9 46.8369 128.658 9 31 0 -8 4848.04 262.952 9 -31 0 7-117.547 77.8060 6 31 -1 -23-358.635 125.675 9 31 -1 -22 5020.22 267.354 9 31 -1 -21 3808.80 251.980 9 31 1 -21 3351.47 217.428 9 31 -1 -20 1993.53 201.707 9 31 1 -20 1940.04 198.538 9 31 1 -19 4463.56 265.650 9 31 -1 -19 5595.10 303.648 9 31 1 -18 120.426 152.228 9 31 -1 -18 269.711 173.469 9 31 1 -17 1014.85 176.695 9 31 -1 -17 860.854 172.216 9 31 -1 -16 14.2956 131.356 9 31 1 -16-98.8304 131.993 9 31 1 -15 224.063 136.770 9 31 -1 -15 374.417 143.170 9 31 1 -14 728.049 171.010 9 31 -1 -14 589.307 163.138 9 31 1 -13-247.051 147.998 9 31 -1 -13 87.5953 138.167 9 31 1 -12 231.821 134.896 9 31 -1 -12 255.058 144.651 9 31 -1 -11 1613.36 205.632 9 31 1 -11 1113.16 167.394 9 31 1 -10 94.2371 128.744 9 31 -1 -10 255.773 154.688 9 31 -1 -9 321.206 157.164 9 31 -1 -8 1199.13 164.125 9 -31 1 7-69.9323 86.5620 6 31 -2 -24 106.991 102.672 9 31 -2 -23 4777.43 255.415 9 31 -2 -22 844.107 144.731 9 31 -2 -21 1409.72 171.224 9 31 -2 -20 619.031 147.517 9 31 -2 -19 151.234 143.319 9 31 -2 -18 1701.74 195.079 9 31 2 -18 1731.97 187.471 9 31 -2 -17-157.238 141.296 9 31 2 -17 402.269 159.247 9 31 -2 -16 151.115 135.475 9 31 2 -16 119.139 138.692 9 31 2 -15 271.219 150.716 9 31 -2 -15 71.7163 139.554 9 31 2 -14 890.904 177.660 9 31 -2 -14 960.254 176.525 9 31 2 -13 848.419 172.930 9 31 -2 -13 1173.66 191.810 9 31 -2 -12 412.647 149.035 9 31 -2 -11 182.302 134.893 9 31 -2 -10 2119.65 210.807 9 31 -2 -9 1217.37 169.552 9 31 -2 -8 5535.05 289.932 9 -31 2 7 997.230 120.585 6 31 -3 -23 472.563 121.127 9 31 -3 -22 5195.63 267.325 9 31 -3 -21-54.0208 116.319 9 31 -3 -20 77.6900 123.875 9 31 -3 -19 71.8990 133.785 9 31 -3 -18 2182.00 204.961 9 31 -3 -17 324.584 153.016 9 31 -3 -16 622.767 165.643 9 31 -3 -15 154.722 153.189 9 31 -3 -14 2532.25 241.980 9 31 -3 -13 87.4498 139.568 9 31 -3 -12 81.0339 145.381 9 31 -3 -11 2352.34 233.984 9 31 -3 -10 474.789 154.147 9 31 -3 -9 1411.11 185.423 9 31 -3 -8 341.992 141.773 9 -31 3 7-59.4342 77.8119 6 31 -4 -23 5288.07 250.606 9 31 -4 -22 1111.57 147.062 9 31 -4 -21 1921.73 185.252 9 31 -4 -20 3074.98 222.768 9 31 -4 -19 276.550 142.490 9 31 -4 -18 843.486 160.369 9 31 -4 -17-9.60901 135.117 9 31 -4 -16 1753.78 208.977 9 31 -4 -15 316.422 155.623 9 31 -4 -14 275.953 155.391 9 -31 -4 13 3171.06 217.219 12 31 -4 -13 3078.99 251.848 9 31 -4 -12-32.8595 129.545 9 31 -4 -11 20.4398 136.336 9 31 -4 -10 1365.51 197.341 9 31 -4 -9 2127.59 211.583 9 31 -4 -8 556.887 150.496 9 -31 4 8 276.875 94.9055 6 31 -5 -22 519.800 123.465 9 31 -5 -22 577.504 190.074 7 31 -5 -21 2846.45 211.537 9 31 -5 -21 2995.34 261.763 7 31 -5 -20 206.820 132.823 9 31 -5 -19 355.896 134.758 9 31 -5 -18 1059.88 164.287 9 31 -5 -17 227.282 132.930 9 31 -5 -17 290.050 208.112 7 31 -5 -16-147.156 129.919 9 31 -5 -16-120.239 182.258 7 31 -5 -15 2406.43 220.699 9 -31 -5 14 101.940 106.895 12 31 -5 -14-60.1607 125.919 9 -31 -5 13 1185.46 153.964 12 31 -5 -13 874.499 159.303 9 31 -5 -12 125.861 140.526 9 31 -5 -11 2715.83 226.479 9 31 -5 -10 352.032 129.517 9 31 -5 -9 261.027 124.863 9 31 -6 -20-303.265 124.325 9 31 -6 -19 263.203 118.520 9 31 -6 -18 2556.66 208.647 9 31 -6 -17-10.9227 124.976 9 31 -6 -16 451.401 140.103 9 -31 -6 15 978.769 151.765 12 31 -6 -15 555.673 144.538 9 -31 -6 14 1365.14 156.115 12 31 -6 -14 1657.62 189.068 9 31 -6 -13 4063.64 255.253 9 31 -6 -12 4061.21 251.442 9 31 -6 -11 72.3740 125.514 9 32 0 -18 999.246 151.997 9 32 0 -17 239.426 161.160 9 32 0 -16 1655.85 170.820 9 32 0 -15-28.7778 119.827 9 32 -1 -19 452.993 134.718 9 32 -1 -18 376.802 138.149 9 32 -1 -17 865.079 152.012 9 32 -1 -16 304.751 136.787 9 32 -1 -15 497.760 142.471 9 32 -1 -14 2458.33 212.832 9 32 -1 -13 179.334 134.501 9 32 -2 -20 3837.30 225.479 9 32 -2 -19 397.726 162.094 9 32 -2 -18 2973.32 217.718 9 32 -2 -17 200.913 141.535 9 32 -2 -16 820.306 156.052 9 32 -2 -15 195.024 137.006 9 32 -2 -14 851.464 156.656 9 32 -2 -13-24.0929 118.422 9 32 -2 -12-405.825 140.275 9 32 -3 -19 1865.95 194.332 9 32 -3 -18 937.447 153.873 9 32 -3 -17 211.743 120.087 9 32 -3 -16-37.8290 145.019 9 32 -3 -15 1613.23 194.362 9 32 -3 -14 3222.43 225.414 9 32 -3 -13 2135.01 184.269 9 32 -3 -12 5748.12 281.686 9 32 -4 -19 228.164 117.824 9 32 -4 -18-13.7201 110.368 9 32 -4 -17 872.707 143.204 9 32 -4 -16-29.4855 108.201 9 32 -4 -15 92.2507 109.451 9 32 -4 -14 674.902 144.017 9 0 0 0 0.00 0.00 0 TITL hasj240610a in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 26.404907 18.739574 27.499318 90.0000 118.5702 90.0000 ZERR 4.00 0.000534 0.000243 0.000532 0.0000 0.0026 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N Mg P UNIT 488.00 680.00 32.00 16.00 32.00 REM CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0 TEMP -173 SIZE 0.06 0.08 0.31 TREF HKLF 4 END ; _shelx_hkl_checksum 11284 _olex2_date_sample_data_collection 2024-06-10 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.571 _oxdiff_exptl_absorpt_empirical_full_min 0.763 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.66159(2) 0.81372(3) 0.73400(2) 0.02056(10) Uani 1 1 d . . . . . P2 P 0.70945(2) 0.80643(3) 0.68643(2) 0.02189(10) Uani 1 1 d . . . . . P3 P 0.78892(2) 0.85308(3) 0.75411(2) 0.02129(10) Uani 1 1 d . . . . . P4 P 0.80621(2) 0.76869(3) 0.81597(2) 0.02108(10) Uani 1 1 d . . . . . P5 P 0.82057(2) 0.68661(3) 0.76594(2) 0.01968(10) Uani 1 1 d . . . . . P6 P 0.73302(2) 0.68800(3) 0.69461(2) 0.02097(10) Uani 1 1 d . . . . . P7 P 0.69406(2) 0.64717(3) 0.74444(2) 0.02011(10) Uani 1 1 d . . . . . P8 P 0.71616(2) 0.74005(3) 0.80103(2) 0.02077(10) Uani 1 1 d . . . . . Mg1 Mg 0.59044(3) 0.70299(4) 0.70682(3) 0.02157(13) Uani 1 1 d . . . . . Mg2 Mg 0.71431(3) 0.94043(3) 0.76087(3) 0.02198(13) Uani 1 1 d . . . . . Mg3 Mg 0.87846(3) 0.78859(4) 0.75106(3) 0.02499(14) Uani 1 1 d . . . . . Mg4 Mg 0.78332(3) 0.56013(3) 0.77982(3) 0.02108(13) Uani 1 1 d . . . . . N1 N 0.55644(7) 0.67172(9) 0.75791(7) 0.0230(3) Uani 1 1 d D . . . . N2 N 0.51917(7) 0.67720(9) 0.63318(7) 0.0232(3) Uani 1 1 d D . . . . N3 N 0.67856(7) 1.01912(9) 0.70151(7) 0.0245(3) Uani 1 1 d . . . . . N4 N 0.72491(7) 1.00683(9) 0.82483(7) 0.0258(4) Uani 1 1 d . . . . . N5 N 0.90770(8) 0.81096(10) 0.69579(8) 0.0308(4) Uani 1 1 d . . . . . N6 N 0.95807(8) 0.80165(10) 0.82056(8) 0.0300(4) Uani 1 1 d . . . . . N7 N 0.82113(7) 0.49220(10) 0.84641(7) 0.0275(4) Uani 1 1 d . . . . . N8 N 0.77997(7) 0.48464(9) 0.72297(7) 0.0231(3) Uani 1 1 d . . . . . C1 C 0.49777(9) 0.58044(12) 0.77416(9) 0.0303(5) Uani 1 1 d . . . . . H1A H 0.522458 0.539666 0.793539 0.045 Uiso 1 1 calc R U . . . H1B H 0.458294 0.563768 0.750320 0.045 Uiso 1 1 calc R U . . . H1C H 0.497966 0.614473 0.801302 0.045 Uiso 1 1 calc R U . . . C2 C 0.52039(8) 0.61669(11) 0.73901(8) 0.0236(4) Uani 1 1 d . . . . . C3 C 0.49824(9) 0.58797(11) 0.68527(9) 0.0280(4) Uani 1 1 d . . . . . H3 H 0.484879 0.540200 0.681716 0.034 Uiso 1 1 calc R U . . . C4 C 0.49259(9) 0.61789(11) 0.63630(8) 0.0269(4) Uani 1 1 d . . . . . C5 C 0.45030(12) 0.58007(15) 0.58347(10) 0.0491(7) Uani 1 1 d . . . . . H5A H 0.417454 0.611505 0.561777 0.074 Uiso 1 1 calc R U . . . H5B H 0.436621 0.536276 0.592879 0.074 Uiso 1 1 calc R U . . . H5C H 0.469562 0.568021 0.561670 0.074 Uiso 1 1 calc R U . . . C30 C 0.62451(13) 1.13261(13) 0.66676(11) 0.0448(6) Uani 1 1 d . . . . . H30A H 0.652666 1.169336 0.670758 0.067 Uiso 1 1 calc R U . . . H30B H 0.593232 1.154363 0.671226 0.067 Uiso 1 1 calc R U . . . H30C H 0.608674 1.110905 0.629942 0.067 Uiso 1 1 calc R U . . . C31 C 0.65394(9) 1.07551(12) 0.71077(9) 0.0290(4) Uani 1 1 d . . . . . C32 C 0.65475(9) 1.09048(12) 0.76123(9) 0.0301(4) Uani 1 1 d . . . . . H32 H 0.626476 1.123559 0.759044 0.036 Uiso 1 1 calc R U . . . C33 C 0.69105(9) 1.06381(12) 0.81405(9) 0.0278(4) Uani 1 1 d . . . . . C34 C 0.69170(11) 1.10810(13) 0.86078(10) 0.0382(5) Uani 1 1 d . . . . . H34A H 0.701545 1.077438 0.892948 0.057 Uiso 1 1 calc R U . . . H34B H 0.653531 1.129190 0.848460 0.057 Uiso 1 1 calc R U . . . H34C H 0.720462 1.146170 0.871001 0.057 Uiso 1 1 calc R U . . . C35 C 0.68086(10) 1.02031(11) 0.65014(9) 0.0278(4) Uani 1 1 d . . . . . C36 C 0.63641(10) 0.98861(12) 0.60246(9) 0.0321(5) Uani 1 1 d . . . . . C37 C 0.63649(12) 0.99857(13) 0.55213(10) 0.0397(6) Uani 1 1 d . . . . . H37 H 0.606518 0.978221 0.519339 0.048 Uiso 1 1 calc R U . . . C38 C 0.67936(13) 1.03745(13) 0.54925(10) 0.0433(6) Uani 1 1 d . . . . . H38 H 0.677924 1.045352 0.514489 0.052 Uiso 1 1 calc R U . . . C39 C 0.72421(12) 1.06476(13) 0.59687(11) 0.0416(6) Uani 1 1 d . . . . . H39 H 0.754247 1.090013 0.594665 0.050 Uiso 1 1 calc R U . . . C40 C 0.72653(10) 1.05614(12) 0.64835(9) 0.0331(5) Uani 1 1 d D U . . . C41 C 0.58850(10) 0.94603(13) 0.60428(10) 0.0392(5) Uani 1 1 d . . . . . H41 H 0.603309 0.928776 0.643147 0.047 Uiso 1 1 calc R U . . . C42 C 0.57194(12) 0.88038(14) 0.56684(11) 0.0500(7) Uani 1 1 d . . . . . H42A H 0.551086 0.895415 0.528011 0.075 Uiso 1 1 calc R U . . . H42B H 0.547216 0.849147 0.575039 0.075 Uiso 1 1 calc R U . . . H42C H 0.606900 0.854463 0.573456 0.075 Uiso 1 1 calc R U . . . C43 C 0.53510(13) 0.99180(18) 0.58982(15) 0.0636(8) Uani 1 1 d . . . . . H43A H 0.544106 1.027103 0.619124 0.095 Uiso 1 1 calc R U . . . H43B H 0.503499 0.961186 0.586464 0.095 Uiso 1 1 calc R U . . . H43C H 0.523532 1.016401 0.554608 0.095 Uiso 1 1 calc R U . . . C47 C 0.76854(9) 0.99878(12) 0.88187(9) 0.0305(5) Uani 1 1 d . . . . . C48 C 0.81696(10) 1.04407(14) 0.90324(10) 0.0401(5) Uani 1 1 d . . . . . C49 C 0.85684(11) 1.03834(17) 0.95952(11) 0.0482(7) Uani 1 1 d . . . . . H49 H 0.889650 1.068689 0.974893 0.058 Uiso 1 1 calc R U . . . C50 C 0.84945(11) 0.98948(16) 0.99316(10) 0.0469(7) Uani 1 1 d . . . . . H50 H 0.876724 0.986908 1.031404 0.056 Uiso 1 1 calc R U . . . C51 C 0.80238(11) 0.94433(15) 0.97118(9) 0.0420(6) Uani 1 1 d . . . . . H51 H 0.798007 0.910300 0.994518 0.050 Uiso 1 1 calc R U . . . C52 C 0.76102(10) 0.94771(13) 0.91525(9) 0.0327(5) Uani 1 1 d . . . . . C53 C 0.82762(11) 1.09682(17) 0.86698(12) 0.0518(7) Uani 1 1 d . . . . . H53 H 0.790134 1.104374 0.832546 0.062 Uiso 1 1 calc R U . . . C54 C 0.86991(16) 1.0651(3) 0.84987(16) 0.0844(13) Uani 1 1 d . . . . . H54A H 0.907505 1.058444 0.882757 0.127 Uiso 1 1 calc R U . . . H54B H 0.874041 1.097619 0.824058 0.127 Uiso 1 1 calc R U . . . H54C H 0.855369 1.018969 0.831797 0.127 Uiso 1 1 calc R U . . . C55 C 0.8489(2) 1.1689(2) 0.89355(18) 0.0999(16) Uani 1 1 d . . . . . H55A H 0.821950 1.188657 0.905055 0.150 Uiso 1 1 calc R U . . . H55B H 0.851622 1.201212 0.866840 0.150 Uiso 1 1 calc R U . . . H55C H 0.887078 1.163667 0.925995 0.150 Uiso 1 1 calc R U . . . C56 C 0.70782(11) 0.90033(13) 0.89238(9) 0.0376(5) Uani 1 1 d . . . . . H56 H 0.696048 0.891200 0.852551 0.045 Uiso 1 1 calc R U . . . C57 C 0.71879(15) 0.82798(15) 0.92090(11) 0.0502(7) Uani 1 1 d . . . . . H57A H 0.723550 0.834074 0.958248 0.075 Uiso 1 1 calc R U . . . H57B H 0.753902 0.806964 0.923296 0.075 Uiso 1 1 calc R U . . . H57C H 0.685989 0.796349 0.899497 0.075 Uiso 1 1 calc R U . . . C58 C 0.65737(12) 0.93798(16) 0.89414(12) 0.0499(7) Uani 1 1 d . . . . . H58A H 0.624464 0.905300 0.881073 0.075 Uiso 1 1 calc R U . . . H58B H 0.646425 0.980205 0.870224 0.075 Uiso 1 1 calc R U . . . H58C H 0.668873 0.952564 0.932238 0.075 Uiso 1 1 calc R U . . . C59 C 0.95220(16) 0.91018(15) 0.66942(12) 0.0593(9) Uani 1 1 d . . . . . H59A H 0.916196 0.908946 0.634245 0.089 Uiso 1 1 calc R U . . . H59B H 0.983582 0.890603 0.664028 0.089 Uiso 1 1 calc R U . . . H59C H 0.961203 0.959599 0.682385 0.089 Uiso 1 1 calc R U . . . C60 C 0.94540(12) 0.86561(12) 0.71238(10) 0.0383(5) Uani 1 1 d . . . . . C61 C 0.98123(13) 0.88440(14) 0.76707(11) 0.0459(6) Uani 1 1 d . . . . . H61 H 0.999866 0.929281 0.772307 0.055 Uiso 1 1 calc R U . . . C62 C 0.99428(11) 0.84665(15) 0.81648(10) 0.0412(6) Uani 1 1 d . . . . . C63 C 1.05469(13) 0.8579(2) 0.86358(13) 0.0662(10) Uani 1 1 d . . . . . H63A H 1.081709 0.827562 0.858022 0.099 Uiso 1 1 calc R U . . . H63B H 1.055839 0.845435 0.898701 0.099 Uiso 1 1 calc R U . . . H63C H 1.065638 0.908077 0.864520 0.099 Uiso 1 1 calc R U . . . C64 C 0.89258(10) 0.78289(12) 0.64189(9) 0.0311(5) Uani 1 1 d . . . . . C65 C 0.83661(11) 0.79188(13) 0.59732(9) 0.0364(5) Uani 1 1 d D U . . . C66 C 0.82461(13) 0.76706(14) 0.54490(10) 0.0418(6) Uani 1 1 d . . . . . H66 H 0.787334 0.774427 0.514352 0.050 Uiso 1 1 calc R U . . . C67 C 0.86598(13) 0.73205(14) 0.53677(11) 0.0434(6) Uani 1 1 d . . . . . H67 H 0.857452 0.716302 0.500809 0.052 Uiso 1 1 calc R U . . . C68 C 0.91946(12) 0.72019(14) 0.58100(12) 0.0433(6) Uani 1 1 d . . . . . H68 H 0.947350 0.694621 0.575451 0.052 Uiso 1 1 calc R U . . . C69 C 0.93395(11) 0.74478(13) 0.63405(11) 0.0379(5) Uani 1 1 d . . . . . C73 C 0.99313(11) 0.72631(16) 0.68117(13) 0.0510(7) Uani 1 1 d . . . . . H73 H 0.997648 0.750849 0.715312 0.061 Uiso 1 1 calc R U . . . C74 C 1.04153(16) 0.7523(3) 0.6698(2) 0.1008(16) Uani 1 1 d . . . . . H74A H 1.039410 0.726798 0.637761 0.151 Uiso 1 1 calc R U . . . H74B H 1.078958 0.743137 0.702295 0.151 Uiso 1 1 calc R U . . . H74C H 1.037157 0.803648 0.662034 0.151 Uiso 1 1 calc R U . . . C75 C 0.99892(14) 0.64684(18) 0.69223(18) 0.0797(12) Uani 1 1 d . . . . . H75A H 0.971318 0.631732 0.704503 0.119 Uiso 1 1 calc R U . . . H75B H 1.038194 0.635988 0.721144 0.119 Uiso 1 1 calc R U . . . H75C H 0.990990 0.621329 0.658208 0.119 Uiso 1 1 calc R U . . . C76 C 0.97874(9) 0.76599(13) 0.87334(10) 0.0361(5) Uani 1 1 d . . . . . C77 C 1.00432(12) 0.69864(16) 0.88170(14) 0.0544(8) Uani 1 1 d . . . . . C78 C 1.02973(13) 0.67004(19) 0.93535(16) 0.0694(10) Uani 1 1 d . . . . . H78 H 1.047300 0.624300 0.941944 0.083 Uiso 1 1 calc R U . . . C79 C 1.02973(13) 0.7067(2) 0.97845(14) 0.0685(11) Uani 1 1 d . . . . . H79 H 1.049308 0.687778 1.014901 0.082 Uiso 1 1 calc R U . . . C80 C 1.00160(11) 0.77055(18) 0.96903(11) 0.0530(8) Uani 1 1 d . . . . . H80 H 1.000301 0.794412 0.998892 0.064 Uiso 1 1 calc R U . . . C81 C 0.97478(9) 0.80140(15) 0.91660(9) 0.0381(6) Uani 1 1 d . . . . . C82 C 1.00590(15) 0.65658(19) 0.83558(17) 0.0725(10) Uani 1 1 d . . . . . H82 H 0.987570 0.686278 0.801201 0.087 Uiso 1 1 calc R U . . . C83 C 0.97064(17) 0.5864(2) 0.8242(2) 0.0914(14) Uani 1 1 d . . . . . H83A H 0.970370 0.561387 0.792811 0.137 Uiso 1 1 calc R U . . . H83B H 0.930978 0.597759 0.815575 0.137 Uiso 1 1 calc R U . . . H83C H 0.988350 0.555870 0.857127 0.137 Uiso 1 1 calc R U . . . C84 C 1.06755(19) 0.6393(3) 0.8478(2) 0.1036(16) Uani 1 1 d . . . . . H84A H 1.087512 0.613639 0.883059 0.155 Uiso 1 1 calc R U . . . H84B H 1.088152 0.683748 0.850128 0.155 Uiso 1 1 calc R U . . . H84C H 1.066439 0.609468 0.818039 0.155 Uiso 1 1 calc R U . . . C85 C 0.94419(10) 0.87198(14) 0.90908(10) 0.0390(5) Uani 1 1 d . . . . . H85 H 0.919888 0.880631 0.868465 0.047 Uiso 1 1 calc R U . . . C86 C 0.98614(15) 0.9343(2) 0.93350(19) 0.0847(13) Uani 1 1 d . . . . . H86A H 1.015616 0.922440 0.971258 0.127 Uiso 1 1 calc R U . . . H86B H 0.965063 0.976968 0.934311 0.127 Uiso 1 1 calc R U . . . H86C H 1.004676 0.943619 0.910617 0.127 Uiso 1 1 calc R U . . . C87 C 0.90436(12) 0.87030(18) 0.93529(10) 0.0511(7) Uani 1 1 d . . . . . H87A H 0.881898 0.826001 0.924789 0.077 Uiso 1 1 calc R U . . . H87B H 0.878115 0.911261 0.922136 0.077 Uiso 1 1 calc R U . . . H87C H 0.927599 0.872567 0.975683 0.077 Uiso 1 1 calc R U . . . C88 C 0.89435(12) 0.40006(15) 0.89702(10) 0.0474(6) Uani 1 1 d . . . . . H88A H 0.914338 0.433469 0.927825 0.071 Uiso 1 1 calc R U . . . H88B H 0.922779 0.372860 0.891326 0.071 Uiso 1 1 calc R U . . . H88C H 0.870892 0.367196 0.905675 0.071 Uiso 1 1 calc R U . . . C89 C 0.85563(10) 0.44140(12) 0.84467(9) 0.0338(5) Uani 1 1 d . . . . . C90 C 0.85685(10) 0.41854(13) 0.79732(10) 0.0387(5) Uani 1 1 d . . . . . H90 H 0.889342 0.390341 0.803681 0.046 Uiso 1 1 calc R U . . . C91 C 0.81708(10) 0.43079(12) 0.74094(9) 0.0316(5) Uani 1 1 d . . . . . C92 C 0.81607(13) 0.37303(14) 0.70145(12) 0.0470(6) Uani 1 1 d . . . . . H92A H 0.791423 0.333561 0.700829 0.071 Uiso 1 1 calc R U . . . H92B H 0.855323 0.355397 0.713997 0.071 Uiso 1 1 calc R U . . . H92C H 0.800820 0.393011 0.664124 0.071 Uiso 1 1 calc R U . . . C93 C 0.81069(10) 0.48682(13) 0.89355(9) 0.0322(5) Uani 1 1 d . . . . . C94 C 0.76811(11) 0.43865(15) 0.88959(10) 0.0425(6) Uani 1 1 d . . . . . C95 C 0.75879(12) 0.43050(17) 0.93518(11) 0.0518(7) Uani 1 1 d . . . . . H95 H 0.730206 0.397994 0.933100 0.062 Uiso 1 1 calc R U . . . C96 C 0.79056(12) 0.46904(17) 0.98338(10) 0.0510(7) Uani 1 1 d . . . . . H96 H 0.783469 0.463294 1.013920 0.061 Uiso 1 1 calc R U . . . C97 C 0.83257(11) 0.51587(15) 0.98688(9) 0.0421(6) Uani 1 1 d . . . . . H97 H 0.854080 0.542285 1.020007 0.051 Uiso 1 1 calc R U . . . C98 C 0.84407(10) 0.52515(13) 0.94275(9) 0.0334(5) Uani 1 1 d . . . . . C99 C 0.73117(12) 0.39737(16) 0.83647(11) 0.0521(7) Uani 1 1 d . . . . . H99 H 0.747145 0.406573 0.810622 0.063 Uiso 1 1 calc R U . . . C100 C 0.66958(12) 0.4242(2) 0.80863(11) 0.0619(9) Uani 1 1 d . . . . . H10A H 0.646693 0.397023 0.774561 0.093 Uiso 1 1 calc R U . . . H10B H 0.668967 0.474866 0.799619 0.093 Uiso 1 1 calc R U . . . H10C H 0.653214 0.417975 0.833703 0.093 Uiso 1 1 calc R U . . . C101 C 0.73381(19) 0.3168(2) 0.84648(16) 0.0825(12) Uani 1 1 d . . . . . H10D H 0.717988 0.305862 0.871418 0.124 Uiso 1 1 calc R U . . . H10E H 0.773987 0.300724 0.863303 0.124 Uiso 1 1 calc R U . . . H10F H 0.711142 0.292093 0.811131 0.124 Uiso 1 1 calc R U . . . C102 C 0.89093(10) 0.57545(13) 0.94773(9) 0.0358(5) Uani 1 1 d . . . . . H102 H 0.905910 0.557757 0.922714 0.043 Uiso 1 1 calc R U . . . C103 C 0.94158(14) 0.5790(2) 1.00649(12) 0.0814(13) Uani 1 1 d . . . . . H10G H 0.929285 0.602794 1.030824 0.122 Uiso 1 1 calc R U . . . H10H H 0.973278 0.605893 1.006239 0.122 Uiso 1 1 calc R U . . . H10I H 0.954655 0.530504 1.020065 0.122 Uiso 1 1 calc R U . . . C104 C 0.86624(13) 0.64907(15) 0.92843(12) 0.0508(7) Uani 1 1 d . . . . . H10J H 0.834139 0.646279 0.890591 0.076 Uiso 1 1 calc R U . . . H10K H 0.896240 0.680503 0.929124 0.076 Uiso 1 1 calc R U . . . H10L H 0.852316 0.668217 0.953051 0.076 Uiso 1 1 calc R U . . . C105 C 0.74261(9) 0.48825(11) 0.66386(8) 0.0242(4) Uani 1 1 d . . . . . C106 C 0.76328(9) 0.52241(11) 0.63114(9) 0.0271(4) Uani 1 1 d . . . . . C107 C 0.72925(11) 0.52119(14) 0.57392(10) 0.0380(5) Uani 1 1 d . . . . . H107 H 0.742760 0.543826 0.551388 0.046 Uiso 1 1 calc R U . . . C108 C 0.67633(11) 0.48785(18) 0.54922(10) 0.0494(7) Uani 1 1 d . . . . . H108 H 0.654157 0.486371 0.510010 0.059 Uiso 1 1 calc R U . . . C109 C 0.65563(11) 0.45653(17) 0.58176(10) 0.0471(7) Uani 1 1 d . . . . . H109 H 0.618868 0.434152 0.564531 0.056 Uiso 1 1 calc R U . . . C110 C 0.68761(10) 0.45715(13) 0.63929(9) 0.0319(5) Uani 1 1 d . . . . . C111 C 0.82192(10) 0.55803(12) 0.65668(10) 0.0335(5) Uani 1 1 d . . . . . H111 H 0.833888 0.567849 0.696469 0.040 Uiso 1 1 calc R U . . . C112 C 0.82072(13) 0.62868(14) 0.62909(13) 0.0491(7) Uani 1 1 d . . . . . H11A H 0.857260 0.653855 0.650988 0.074 Uiso 1 1 calc R U . . . H11B H 0.788850 0.657947 0.626714 0.074 Uiso 1 1 calc R U . . . H11C H 0.815261 0.619841 0.591763 0.074 Uiso 1 1 calc R U . . . C113 C 0.86748(11) 0.50929(15) 0.65468(13) 0.0483(6) Uani 1 1 d . . . . . H11D H 0.854243 0.493641 0.616480 0.072 Uiso 1 1 calc R U . . . H11E H 0.873505 0.467550 0.678304 0.072 Uiso 1 1 calc R U . . . H11F H 0.903820 0.535508 0.667966 0.072 Uiso 1 1 calc R U . . . C114 C 0.66166(11) 0.42431(14) 0.67300(10) 0.0387(5) Uani 1 1 d . . . . . H114 H 0.689475 0.431527 0.713122 0.046 Uiso 1 1 calc R U . . . C115 C 0.60497(11) 0.46220(19) 0.66025(11) 0.0533(7) Uani 1 1 d . . . . . H11G H 0.612518 0.512985 0.669369 0.080 Uiso 1 1 calc R U . . . H11H H 0.588898 0.440824 0.682435 0.080 Uiso 1 1 calc R U . . . H11I H 0.577378 0.456942 0.620828 0.080 Uiso 1 1 calc R U . . . C116 C 0.65179(18) 0.34494(18) 0.66262(17) 0.0756(11) Uani 1 1 d . . . . . H11J H 0.626448 0.336456 0.623052 0.113 Uiso 1 1 calc R U . . . H11K H 0.633710 0.325955 0.683815 0.113 Uiso 1 1 calc R U . . . H11L H 0.688821 0.321000 0.674259 0.113 Uiso 1 1 calc R U . . . C6 C 0.5657(6) 0.7056(8) 0.8090(4) 0.025(2) Uani 0.552(19) 1 d D U P A 1 C7 C 0.5378(5) 0.7711(6) 0.8050(4) 0.0276(19) Uani 0.552(19) 1 d D U P A 1 C8 C 0.5437(4) 0.8012(6) 0.8536(4) 0.0408(19) Uani 0.552(19) 1 d D U P A 1 H8 H 0.523946 0.844344 0.851892 0.049 Uiso 0.552(19) 1 calc R U P A 1 C9 C 0.5773(4) 0.7699(7) 0.9040(4) 0.044(2) Uani 0.552(19) 1 d D U P A 1 H9 H 0.580616 0.791709 0.936545 0.053 Uiso 0.552(19) 1 calc R U P A 1 C10 C 0.6063(4) 0.7077(7) 0.9082(4) 0.0384(19) Uani 0.552(19) 1 d D U P A 1 H10 H 0.630319 0.687506 0.943598 0.046 Uiso 0.552(19) 1 calc R U P A 1 C11 C 0.6006(6) 0.6738(8) 0.8605(5) 0.031(2) Uani 0.552(19) 1 d D U P A 1 C12 C 0.4971(4) 0.8036(5) 0.7502(4) 0.0299(18) Uani 0.552(19) 1 d D U P A 1 H12 H 0.508982 0.787751 0.722382 0.036 Uiso 0.552(19) 1 calc R U P A 1 C13 C 0.4972(5) 0.8849(5) 0.7511(6) 0.061(2) Uani 0.552(19) 1 d D U P A 1 H13A H 0.479814 0.901678 0.773518 0.091 Uiso 0.552(19) 1 calc R U P A 1 H13B H 0.474941 0.903049 0.713238 0.091 Uiso 0.552(19) 1 calc R U P A 1 H13C H 0.536993 0.902303 0.767194 0.091 Uiso 0.552(19) 1 calc R U P A 1 C14 C 0.4369(5) 0.7729(8) 0.7330(7) 0.040(2) Uani 0.552(19) 1 d D U P A 1 H14A H 0.437865 0.720866 0.729738 0.060 Uiso 0.552(19) 1 calc R U P A 1 H14B H 0.409039 0.793176 0.697326 0.060 Uiso 0.552(19) 1 calc R U P A 1 H14C H 0.425576 0.784946 0.761141 0.060 Uiso 0.552(19) 1 calc R U P A 1 C15 C 0.6357(5) 0.6077(7) 0.8674(5) 0.029(2) Uani 0.552(19) 1 d D U P A 1 H15 H 0.624480 0.588498 0.829692 0.035 Uiso 0.552(19) 1 calc R U P A 1 C16 C 0.6233(5) 0.5487(7) 0.9002(6) 0.045(3) Uani 0.552(19) 1 d D U P A 1 H16A H 0.642600 0.504421 0.899297 0.067 Uiso 0.552(19) 1 calc R U P A 1 H16B H 0.581685 0.540583 0.883187 0.067 Uiso 0.552(19) 1 calc R U P A 1 H16C H 0.637989 0.564077 0.938640 0.067 Uiso 0.552(19) 1 calc R U P A 1 C17 C 0.7015(5) 0.6204(9) 0.8973(7) 0.034(2) Uani 0.552(19) 1 d D U P A 1 H17A H 0.713666 0.638849 0.934614 0.051 Uiso 0.552(19) 1 calc R U P A 1 H17B H 0.711187 0.655080 0.876380 0.051 Uiso 0.552(19) 1 calc R U P A 1 H17C H 0.721400 0.575257 0.899874 0.051 Uiso 0.552(19) 1 calc R U P A 1 C18 C 0.4934(6) 0.7120(9) 0.5794(4) 0.0249(14) Uani 0.600(10) 1 d D U P B 1 C19 C 0.4503(5) 0.7637(5) 0.5680(3) 0.0359(16) Uani 0.600(10) 1 d D U P B 1 C20 C 0.4261(4) 0.7984(4) 0.5167(3) 0.0408(15) Uani 0.600(10) 1 d D U P B 1 H20 H 0.397938 0.834477 0.508920 0.049 Uiso 0.600(10) 1 calc R U P B 1 C21 C 0.4422(3) 0.7815(4) 0.4770(3) 0.0381(15) Uani 0.600(10) 1 d D U P B 1 H21 H 0.424626 0.804707 0.442034 0.046 Uiso 0.600(10) 1 calc R U P B 1 C22 C 0.4839(3) 0.7307(5) 0.4888(3) 0.0327(14) Uani 0.600(10) 1 d D U P B 1 H22 H 0.495515 0.719673 0.461883 0.039 Uiso 0.600(10) 1 calc R U P B 1 C23 C 0.5097(3) 0.6948(5) 0.5397(3) 0.0312(15) Uani 0.600(10) 1 d D U P B 1 C24 C 0.4293(3) 0.7835(4) 0.6089(3) 0.0427(15) Uani 0.600(10) 1 d D U P B 1 H24 H 0.450927 0.754820 0.643492 0.051 Uiso 0.600(10) 1 calc R U P B 1 C25 C 0.3642(2) 0.7674(5) 0.5837(3) 0.077(2) Uani 0.600(10) 1 d D U P B 1 H25A H 0.342008 0.807759 0.560714 0.116 Uiso 0.600(10) 1 calc R U P B 1 H25B H 0.354476 0.760005 0.613526 0.116 Uiso 0.600(10) 1 calc R U P B 1 H25C H 0.354905 0.724294 0.560861 0.116 Uiso 0.600(10) 1 calc R U P B 1 C26 C 0.4408(4) 0.8621(3) 0.6229(3) 0.0684(19) Uani 0.600(10) 1 d D U P B 1 H26A H 0.482461 0.870589 0.642530 0.103 Uiso 0.600(10) 1 calc R U P B 1 H26B H 0.424037 0.876308 0.646429 0.103 Uiso 0.600(10) 1 calc R U P B 1 H26C H 0.423213 0.890162 0.588630 0.103 Uiso 0.600(10) 1 calc R U P B 1 C27 C 0.5546(3) 0.6384(4) 0.5492(2) 0.0280(13) Uani 0.600(10) 1 d D U P B 1 H27 H 0.560206 0.609130 0.581777 0.034 Uiso 0.600(10) 1 calc R U P B 1 C28 C 0.6117(5) 0.6746(7) 0.5638(7) 0.050(2) Uani 0.600(10) 1 d D U P B 1 H28A H 0.641104 0.638267 0.570682 0.075 Uiso 0.600(10) 1 calc R U P B 1 H28B H 0.623817 0.703828 0.597068 0.075 Uiso 0.600(10) 1 calc R U P B 1 H28C H 0.607098 0.705106 0.532936 0.075 Uiso 0.600(10) 1 calc R U P B 1 C29 C 0.5368(3) 0.5878(4) 0.4998(2) 0.0362(12) Uani 0.600(10) 1 d D U P B 1 H29A H 0.538528 0.613216 0.469453 0.054 Uiso 0.600(10) 1 calc R U P B 1 H29B H 0.497404 0.570870 0.487330 0.054 Uiso 0.600(10) 1 calc R U P B 1 H29C H 0.563196 0.546938 0.511014 0.054 Uiso 0.600(10) 1 calc R U P B 1 C44 C 0.7797(3) 1.0833(3) 0.6999(3) 0.0425(16) Uani 0.749(12) 1 d D U P C 1 H44 H 0.773232 1.072157 0.732095 0.051 Uiso 0.749(12) 1 calc R U P C 1 C45 C 0.7877(3) 1.1637(2) 0.7002(2) 0.0654(17) Uani 0.749(12) 1 d D U P C 1 H45A H 0.819055 1.178471 0.736306 0.098 Uiso 0.749(12) 1 calc R U P C 1 H45B H 0.751941 1.187673 0.693476 0.098 Uiso 0.749(12) 1 calc R U P C 1 H45C H 0.797325 1.176826 0.671104 0.098 Uiso 0.749(12) 1 calc R U P C 1 C46 C 0.83547(18) 1.0443(3) 0.7107(2) 0.0543(13) Uani 0.749(12) 1 d D U P C 1 H46A H 0.841994 1.050557 0.678714 0.081 Uiso 0.749(12) 1 calc R U P C 1 H46B H 0.831804 0.993379 0.716399 0.081 Uiso 0.749(12) 1 calc R U P C 1 H46C H 0.868103 1.064297 0.743753 0.081 Uiso 0.749(12) 1 calc R U P C 1 C70 C 0.7896(3) 0.8264(4) 0.6064(3) 0.0512(15) Uani 0.784(19) 1 d D U P D 1 H70 H 0.793573 0.806007 0.641598 0.061 Uiso 0.784(19) 1 calc R U P D 1 C71 C 0.7967(4) 0.9059(3) 0.6149(3) 0.0690(19) Uani 0.784(19) 1 d D U P D 1 H71A H 0.832958 0.916112 0.648436 0.103 Uiso 0.784(19) 1 calc R U P D 1 H71B H 0.764374 0.925161 0.618893 0.103 Uiso 0.784(19) 1 calc R U P D 1 H71C H 0.797297 0.928019 0.582902 0.103 Uiso 0.784(19) 1 calc R U P D 1 C72 C 0.7284(3) 0.8101(6) 0.5619(3) 0.0633(19) Uani 0.784(19) 1 d D U P D 1 H72A H 0.722422 0.828836 0.526286 0.095 Uiso 0.784(19) 1 calc R U P D 1 H72B H 0.701024 0.832494 0.571731 0.095 Uiso 0.784(19) 1 calc R U P D 1 H72C H 0.722431 0.758301 0.559098 0.095 Uiso 0.784(19) 1 calc R U P D 1 C6A C 0.5716(9) 0.6965(10) 0.8139(5) 0.030(3) Uani 0.448(19) 1 d D U P A 2 C7A C 0.5438(8) 0.7587(8) 0.8185(5) 0.035(3) Uani 0.448(19) 1 d D U P A 2 C8A C 0.5534(6) 0.7820(7) 0.8704(6) 0.043(2) Uani 0.448(19) 1 d D U P A 2 H8A H 0.536119 0.824947 0.873635 0.052 Uiso 0.448(19) 1 calc R U P A 2 C9A C 0.5879(6) 0.7431(8) 0.9167(5) 0.048(2) Uani 0.448(19) 1 d D U P A 2 H9A H 0.593437 0.758217 0.951895 0.058 Uiso 0.448(19) 1 calc R U P A 2 C10A C 0.6143(6) 0.6824(7) 0.9125(5) 0.042(2) Uani 0.448(19) 1 d D U P A 2 H10M H 0.637197 0.655502 0.944963 0.050 Uiso 0.448(19) 1 calc R U P A 2 C11A C 0.6088(8) 0.6586(9) 0.8619(5) 0.030(3) Uani 0.448(19) 1 d D U P A 2 C12A C 0.5022(6) 0.8000(7) 0.7681(6) 0.036(2) Uani 0.448(19) 1 d D U P A 2 H12A H 0.512929 0.790204 0.738377 0.043 Uiso 0.448(19) 1 calc R U P A 2 C13A C 0.5045(6) 0.8811(6) 0.7762(6) 0.058(3) Uani 0.448(19) 1 d D U P A 2 H13D H 0.492588 0.892958 0.803897 0.087 Uiso 0.448(19) 1 calc R U P A 2 H13E H 0.478471 0.904131 0.740960 0.087 Uiso 0.448(19) 1 calc R U P A 2 H13F H 0.543994 0.897980 0.788828 0.087 Uiso 0.448(19) 1 calc R U P A 2 C14A C 0.4398(8) 0.7734(12) 0.7464(10) 0.056(5) Uani 0.448(19) 1 d D U P A 2 H14D H 0.437090 0.723348 0.735132 0.084 Uiso 0.448(19) 1 calc R U P A 2 H14E H 0.413609 0.802363 0.714587 0.084 Uiso 0.448(19) 1 calc R U P A 2 H14F H 0.429052 0.777652 0.775841 0.084 Uiso 0.448(19) 1 calc R U P A 2 C15A C 0.6396(7) 0.5901(8) 0.8639(8) 0.035(3) Uani 0.448(19) 1 d D U P A 2 H15A H 0.628151 0.574746 0.825131 0.042 Uiso 0.448(19) 1 calc R U P A 2 C16A C 0.6262(9) 0.5289(9) 0.8937(10) 0.063(5) Uani 0.448(19) 1 d D U P A 2 H16D H 0.640432 0.541729 0.932654 0.094 Uiso 0.448(19) 1 calc R U P A 2 H16E H 0.645280 0.485111 0.891505 0.094 Uiso 0.448(19) 1 calc R U P A 2 H16F H 0.584456 0.521147 0.875936 0.094 Uiso 0.448(19) 1 calc R U P A 2 C17A C 0.7044(7) 0.6051(12) 0.8942(10) 0.050(5) Uani 0.448(19) 1 d D U P A 2 H17D H 0.712287 0.649004 0.879641 0.076 Uiso 0.448(19) 1 calc R U P A 2 H17E H 0.724955 0.565179 0.888550 0.076 Uiso 0.448(19) 1 calc R U P A 2 H17F H 0.717405 0.610806 0.933862 0.076 Uiso 0.448(19) 1 calc R U P A 2 C18A C 0.4984(10) 0.7091(15) 0.5785(7) 0.032(3) Uani 0.400(10) 1 d D U P B 2 C19A C 0.4499(7) 0.7534(9) 0.5579(5) 0.036(2) Uani 0.400(10) 1 d D U P B 2 C20A C 0.4274(5) 0.7808(7) 0.5044(4) 0.043(2) Uani 0.400(10) 1 d D U P B 2 H20A H 0.394248 0.810597 0.490014 0.051 Uiso 0.400(10) 1 calc R U P B 2 C21A C 0.4530(5) 0.7648(7) 0.4723(5) 0.040(2) Uani 0.400(10) 1 d D U P B 2 H21A H 0.437731 0.784206 0.436055 0.047 Uiso 0.400(10) 1 calc R U P B 2 C22A C 0.4996(5) 0.7218(8) 0.4920(5) 0.038(2) Uani 0.400(10) 1 d D U P B 2 H22A H 0.517079 0.711644 0.469631 0.046 Uiso 0.400(10) 1 calc R U P B 2 C23A C 0.5224(6) 0.6918(9) 0.5447(5) 0.034(2) Uani 0.400(10) 1 d D U P B 2 C24A C 0.4211(5) 0.7718(6) 0.5921(4) 0.043(2) Uani 0.400(10) 1 d D U P B 2 H24A H 0.450605 0.762090 0.631306 0.052 Uiso 0.400(10) 1 calc R U P B 2 C25A C 0.3700(5) 0.7249(6) 0.5813(5) 0.072(3) Uani 0.400(10) 1 d D U P B 2 H25D H 0.341021 0.728014 0.542115 0.108 Uiso 0.400(10) 1 calc R U P B 2 H25E H 0.352996 0.741010 0.604238 0.108 Uiso 0.400(10) 1 calc R U P B 2 H25F H 0.382818 0.675316 0.590544 0.108 Uiso 0.400(10) 1 calc R U P B 2 C26A C 0.4045(5) 0.8506(4) 0.5909(5) 0.064(2) Uani 0.400(10) 1 d D U P B 2 H26D H 0.438253 0.880772 0.600417 0.096 Uiso 0.400(10) 1 calc R U P B 2 H26E H 0.390580 0.858427 0.617750 0.096 Uiso 0.400(10) 1 calc R U P B 2 H26F H 0.373901 0.862964 0.553706 0.096 Uiso 0.400(10) 1 calc R U P B 2 C27A C 0.5686(6) 0.6355(8) 0.5596(6) 0.055(3) Uani 0.400(10) 1 d D U P B 2 H27A H 0.579128 0.614477 0.596700 0.065 Uiso 0.400(10) 1 calc R U P B 2 C28A C 0.6210(8) 0.6702(12) 0.5606(11) 0.061(4) Uani 0.400(10) 1 d D U P B 2 H28D H 0.610920 0.687479 0.523434 0.092 Uiso 0.400(10) 1 calc R U P B 2 H28E H 0.652218 0.635188 0.572466 0.092 Uiso 0.400(10) 1 calc R U P B 2 H28F H 0.633626 0.710437 0.586542 0.092 Uiso 0.400(10) 1 calc R U P B 2 C29A C 0.5445(8) 0.5763(9) 0.5141(7) 0.095(5) Uani 0.400(10) 1 d D U P B 2 H29D H 0.517546 0.545907 0.519827 0.142 Uiso 0.400(10) 1 calc R U P B 2 H29E H 0.576401 0.547163 0.516476 0.142 Uiso 0.400(10) 1 calc R U P B 2 H29F H 0.524289 0.598599 0.477481 0.142 Uiso 0.400(10) 1 calc R U P B 2 C44A C 0.7746(6) 1.0875(10) 0.7011(9) 0.041(5) Uani 0.251(12) 1 d D U P C 2 H44A H 0.780821 1.057463 0.733540 0.050 Uiso 0.251(12) 1 calc R U P C 2 C45A C 0.7628(6) 1.1647(6) 0.7105(5) 0.045(3) Uani 0.251(12) 1 d D U P C 2 H45D H 0.751289 1.192289 0.676488 0.067 Uiso 0.251(12) 1 calc R U P C 2 H45E H 0.797826 1.185509 0.740581 0.067 Uiso 0.251(12) 1 calc R U P C 2 H45F H 0.731733 1.165932 0.720348 0.067 Uiso 0.251(12) 1 calc R U P C 2 C46A C 0.8281(5) 1.0844(11) 0.6926(7) 0.052(5) Uani 0.251(12) 1 d D U P C 2 H46D H 0.829976 1.037701 0.677487 0.078 Uiso 0.251(12) 1 calc R U P C 2 H46E H 0.862905 1.091538 0.728241 0.078 Uiso 0.251(12) 1 calc R U P C 2 H46F H 0.825588 1.121963 0.666759 0.078 Uiso 0.251(12) 1 calc R U P C 2 C70A C 0.7842(8) 0.8197(11) 0.6019(11) 0.038(3) Uani 0.216(19) 1 d D U P D 2 H70A H 0.791498 0.813203 0.640819 0.046 Uiso 0.216(19) 1 calc R U P D 2 C71A C 0.7772(10) 0.9003(9) 0.5877(15) 0.070(5) Uani 0.216(19) 1 d D U P D 2 H71D H 0.811389 0.917692 0.586230 0.105 Uiso 0.216(19) 1 calc R U P D 2 H71E H 0.772687 0.926479 0.616267 0.105 Uiso 0.216(19) 1 calc R U P D 2 H71F H 0.742962 0.907594 0.551698 0.105 Uiso 0.216(19) 1 calc R U P D 2 C72A C 0.7278(9) 0.7813(10) 0.5622(10) 0.037(4) Uani 0.216(19) 1 d D U P D 2 H72D H 0.718702 0.790798 0.523852 0.056 Uiso 0.216(19) 1 calc R U P D 2 H72E H 0.696312 0.798990 0.568334 0.056 Uiso 0.216(19) 1 calc R U P D 2 H72F H 0.732324 0.729855 0.569223 0.056 Uiso 0.216(19) 1 calc R U P D 2 C122 C 0.7443(3) 0.2477(2) 0.5572(2) 0.0632(14) Uani 0.766(14) 1 d G U P E 2 H122 H 0.723890 0.222796 0.572475 0.076 Uiso 0.766(14) 1 calc R U P E 2 C121 C 0.7793(3) 0.21043(17) 0.5410(2) 0.0670(14) Uani 0.766(14) 1 d G U P E 2 H121 H 0.782772 0.160072 0.545216 0.080 Uiso 0.766(14) 1 calc R U P E 2 C120 C 0.8092(2) 0.2469(3) 0.51858(19) 0.0676(13) Uani 0.766(14) 1 d G U P E 2 H120 H 0.833058 0.221396 0.507511 0.081 Uiso 0.766(14) 1 calc R U P E 2 C119 C 0.8040(3) 0.3205(3) 0.5124(2) 0.0674(16) Uani 0.766(14) 1 d G U P E 2 H119 H 0.824462 0.345445 0.497063 0.081 Uiso 0.766(14) 1 calc R U P E 2 C118 C 0.7691(3) 0.35781(18) 0.5286(2) 0.0696(17) Uani 0.766(14) 1 d G U P E 2 H118 H 0.765580 0.408170 0.524322 0.084 Uiso 0.766(14) 1 calc R U P E 2 C117 C 0.7392(3) 0.3214(2) 0.55096(19) 0.0730(16) Uani 0.766(14) 1 d G U P E 2 H117 H 0.715294 0.346847 0.562027 0.088 Uiso 0.766(14) 1 calc R U P E 2 C123 C 0.7653(8) 0.3235(7) 0.5578(6) 0.061(3) Uani 0.234(14) 1 d G U P E 1 H123 H 0.744441 0.352867 0.570202 0.073 Uiso 0.234(14) 1 calc R U P E 1 C128 C 0.7748(10) 0.2521(8) 0.5731(7) 0.072(3) Uani 0.234(14) 1 d G U P E 1 H128 H 0.760448 0.232587 0.595995 0.087 Uiso 0.234(14) 1 calc R U P E 1 C127 C 0.8054(10) 0.2092(7) 0.5549(7) 0.076(4) Uani 0.234(14) 1 d G U P E 1 H127 H 0.811858 0.160350 0.565399 0.091 Uiso 0.234(14) 1 calc R U P E 1 C126 C 0.8264(8) 0.2377(9) 0.5214(7) 0.076(3) Uani 0.234(14) 1 d G U P E 1 H126 H 0.847262 0.208392 0.509010 0.091 Uiso 0.234(14) 1 calc R U P E 1 C125 C 0.8169(8) 0.3092(9) 0.5061(8) 0.075(4) Uani 0.234(14) 1 d G U P E 1 H125 H 0.831255 0.328673 0.483215 0.090 Uiso 0.234(14) 1 calc R U P E 1 C124 C 0.7863(7) 0.3521(7) 0.5243(7) 0.055(3) Uani 0.234(14) 1 d G U P E 1 H124 H 0.779844 0.400911 0.513810 0.066 Uiso 0.234(14) 1 calc R U P E 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0222(2) 0.0200(2) 0.0207(2) 0.00126(18) 0.01127(19) 0.00186(18) P2 0.0267(2) 0.0223(2) 0.0178(2) 0.00472(18) 0.01144(19) 0.00524(19) P3 0.0244(2) 0.0200(2) 0.0233(2) 0.00226(19) 0.0145(2) 0.00106(19) P4 0.0224(2) 0.0231(2) 0.0176(2) 0.00084(18) 0.00936(18) -0.00086(19) P5 0.0202(2) 0.0199(2) 0.0187(2) 0.00329(18) 0.00914(18) 0.00176(18) P6 0.0241(2) 0.0220(2) 0.0160(2) 0.00132(18) 0.00889(18) 0.00404(19) P7 0.0193(2) 0.0200(2) 0.0193(2) 0.00173(18) 0.00781(18) 0.00062(18) P8 0.0235(2) 0.0229(2) 0.0176(2) 0.00139(18) 0.01122(19) 0.00004(19) Mg1 0.0196(3) 0.0232(3) 0.0222(3) -0.0001(2) 0.0101(3) 0.0003(2) Mg2 0.0243(3) 0.0201(3) 0.0228(3) 0.0027(3) 0.0123(3) 0.0028(3) Mg3 0.0281(3) 0.0243(3) 0.0292(3) 0.0059(3) 0.0190(3) 0.0033(3) Mg4 0.0213(3) 0.0200(3) 0.0192(3) 0.0029(2) 0.0075(2) 0.0015(2) N1 0.0229(8) 0.0246(9) 0.0224(8) -0.0010(7) 0.0116(7) -0.0003(7) N2 0.0207(8) 0.0258(9) 0.0213(8) 0.0032(7) 0.0086(6) 0.0020(7) N3 0.0275(8) 0.0216(8) 0.0252(8) 0.0049(7) 0.0132(7) 0.0008(7) N4 0.0233(8) 0.0289(9) 0.0234(8) 0.0006(7) 0.0097(7) 0.0023(7) N5 0.0403(10) 0.0261(9) 0.0365(10) 0.0055(8) 0.0270(9) 0.0018(8) N6 0.0268(9) 0.0331(10) 0.0343(10) 0.0090(8) 0.0179(8) 0.0021(7) N7 0.0245(8) 0.0291(9) 0.0228(8) 0.0071(7) 0.0064(7) -0.0005(7) N8 0.0224(8) 0.0213(8) 0.0251(8) 0.0010(7) 0.0110(7) 0.0015(7) C1 0.0307(11) 0.0306(11) 0.0310(11) 0.0017(9) 0.0158(9) -0.0060(9) C2 0.0217(9) 0.0232(10) 0.0259(10) 0.0047(8) 0.0114(8) 0.0045(8) C3 0.0280(10) 0.0224(10) 0.0287(10) 0.0020(8) 0.0096(9) -0.0024(8) C4 0.0238(10) 0.0274(11) 0.0233(10) 0.0007(8) 0.0064(8) -0.0005(8) C5 0.0564(16) 0.0498(16) 0.0266(12) -0.0030(11) 0.0082(11) -0.0261(13) C30 0.0637(17) 0.0310(13) 0.0415(14) 0.0145(11) 0.0268(13) 0.0181(12) C31 0.0285(10) 0.0267(11) 0.0312(11) 0.0072(9) 0.0138(9) 0.0034(9) C32 0.0268(10) 0.0309(11) 0.0335(11) 0.0034(9) 0.0152(9) 0.0071(9) C33 0.0252(10) 0.0289(11) 0.0316(11) -0.0019(9) 0.0156(9) -0.0008(8) C34 0.0410(13) 0.0369(13) 0.0361(12) -0.0056(10) 0.0180(10) 0.0055(10) C35 0.0393(12) 0.0180(10) 0.0284(10) 0.0057(8) 0.0181(9) 0.0034(8) C36 0.0397(12) 0.0228(11) 0.0293(11) 0.0069(9) 0.0128(9) 0.0049(9) C37 0.0548(15) 0.0294(12) 0.0275(11) 0.0045(9) 0.0136(11) 0.0095(11) C38 0.0719(18) 0.0323(13) 0.0344(13) 0.0070(10) 0.0325(13) 0.0106(12) C39 0.0643(17) 0.0295(12) 0.0483(15) 0.0056(11) 0.0409(13) 0.0018(11) C40 0.0460(13) 0.0241(11) 0.0372(12) 0.0015(9) 0.0263(11) -0.0019(10) C41 0.0352(12) 0.0362(13) 0.0334(12) 0.0084(10) 0.0059(10) -0.0023(10) C42 0.0493(15) 0.0377(14) 0.0415(14) 0.0064(11) 0.0044(12) -0.0074(12) C43 0.0449(16) 0.0543(19) 0.084(2) 0.0033(17) 0.0252(16) 0.0005(14) C47 0.0300(11) 0.0337(12) 0.0257(10) -0.0023(9) 0.0116(9) 0.0068(9) C48 0.0291(11) 0.0477(15) 0.0352(12) -0.0015(11) 0.0086(10) 0.0027(10) C49 0.0303(12) 0.0649(18) 0.0358(13) -0.0079(12) 0.0049(10) 0.0018(12) C50 0.0404(13) 0.0678(18) 0.0243(11) -0.0057(12) 0.0088(10) 0.0164(13) C51 0.0521(15) 0.0515(15) 0.0234(11) 0.0004(10) 0.0189(11) 0.0168(12) C52 0.0398(12) 0.0365(12) 0.0237(10) -0.0030(9) 0.0166(9) 0.0090(10) C53 0.0316(13) 0.0628(18) 0.0458(15) 0.0060(13) 0.0064(11) -0.0102(12) C54 0.067(2) 0.123(4) 0.074(2) 0.037(2) 0.042(2) 0.015(2) C55 0.113(4) 0.081(3) 0.084(3) -0.003(2) 0.030(3) -0.049(3) C56 0.0569(15) 0.0350(13) 0.0242(11) -0.0036(9) 0.0220(11) -0.0019(11) C57 0.085(2) 0.0402(15) 0.0353(13) 0.0019(11) 0.0365(14) 0.0012(14) C58 0.0464(15) 0.0475(16) 0.0583(17) -0.0070(13) 0.0272(13) -0.0093(13) C59 0.111(3) 0.0406(15) 0.0497(16) -0.0096(13) 0.0568(18) -0.0321(16) C60 0.0610(16) 0.0272(12) 0.0427(13) 0.0011(10) 0.0377(12) -0.0076(11) C61 0.0678(18) 0.0348(13) 0.0486(15) -0.0006(11) 0.0386(14) -0.0185(12) C62 0.0394(13) 0.0474(15) 0.0418(13) 0.0028(11) 0.0234(11) -0.0093(11) C63 0.0434(16) 0.097(3) 0.0556(18) 0.0080(17) 0.0221(14) -0.0303(17) C64 0.0444(12) 0.0262(11) 0.0379(12) 0.0010(9) 0.0319(11) -0.0026(9) C65 0.0540(14) 0.0357(12) 0.0312(11) 0.0106(10) 0.0298(11) 0.0114(11) C66 0.0606(16) 0.0411(14) 0.0329(12) 0.0066(10) 0.0299(12) 0.0077(12) C67 0.0644(17) 0.0379(14) 0.0454(14) -0.0056(11) 0.0403(14) -0.0051(12) C68 0.0518(15) 0.0371(13) 0.0621(17) -0.0141(12) 0.0443(14) -0.0079(11) C69 0.0383(12) 0.0320(12) 0.0553(15) -0.0107(11) 0.0319(12) -0.0094(10) C73 0.0320(12) 0.0542(17) 0.0695(19) -0.0235(14) 0.0263(13) -0.0040(12) C74 0.047(2) 0.120(4) 0.141(4) -0.028(3) 0.049(2) -0.035(2) C75 0.0366(16) 0.057(2) 0.113(3) -0.007(2) 0.0094(18) 0.0056(14) C76 0.0212(10) 0.0427(14) 0.0423(13) 0.0183(11) 0.0135(9) 0.0036(9) C77 0.0376(14) 0.0531(17) 0.076(2) 0.0293(15) 0.0301(14) 0.0172(13) C78 0.0454(17) 0.064(2) 0.091(3) 0.048(2) 0.0263(17) 0.0254(15) C79 0.0381(15) 0.097(3) 0.060(2) 0.051(2) 0.0156(14) 0.0079(16) C80 0.0303(12) 0.082(2) 0.0375(14) 0.0238(14) 0.0091(11) -0.0015(14) C81 0.0205(10) 0.0588(16) 0.0297(11) 0.0145(11) 0.0077(9) -0.0031(10) C82 0.064(2) 0.055(2) 0.104(3) 0.0166(19) 0.045(2) 0.0314(17) C83 0.072(2) 0.054(2) 0.139(4) 0.010(2) 0.043(3) 0.0277(19) C84 0.081(3) 0.102(3) 0.153(5) 0.001(3) 0.076(3) 0.031(3) C85 0.0290(11) 0.0515(15) 0.0293(11) -0.0015(10) 0.0080(9) -0.0070(11) C86 0.0453(18) 0.063(2) 0.114(3) -0.014(2) 0.0121(19) -0.0178(16) C87 0.0442(14) 0.081(2) 0.0241(12) -0.0099(12) 0.0136(11) 0.0002(14) C88 0.0455(14) 0.0450(15) 0.0350(13) 0.0145(11) 0.0059(11) 0.0135(12) C89 0.0292(11) 0.0310(12) 0.0316(11) 0.0087(9) 0.0068(9) 0.0018(9) C90 0.0328(12) 0.0344(13) 0.0438(13) 0.0124(10) 0.0144(10) 0.0164(10) C91 0.0338(11) 0.0267(11) 0.0377(12) 0.0028(9) 0.0198(10) 0.0055(9) C92 0.0662(18) 0.0296(13) 0.0542(16) 0.0022(11) 0.0361(14) 0.0147(12) C93 0.0318(11) 0.0363(12) 0.0221(10) 0.0096(9) 0.0076(9) -0.0007(9) C94 0.0405(13) 0.0519(16) 0.0300(12) 0.0081(11) 0.0127(10) -0.0126(12) C95 0.0519(16) 0.0675(19) 0.0338(13) 0.0119(13) 0.0187(12) -0.0180(14) C96 0.0514(15) 0.073(2) 0.0288(12) 0.0139(12) 0.0191(11) -0.0048(14) C97 0.0421(13) 0.0541(16) 0.0220(11) 0.0071(10) 0.0086(10) -0.0008(12) C98 0.0310(11) 0.0370(12) 0.0234(10) 0.0080(9) 0.0059(9) 0.0003(10) C99 0.0545(16) 0.0620(18) 0.0365(13) 0.0000(12) 0.0191(12) -0.0300(14) C100 0.0492(16) 0.095(3) 0.0333(14) -0.0015(15) 0.0128(12) -0.0321(17) C101 0.092(3) 0.064(2) 0.066(2) -0.0019(18) 0.018(2) -0.036(2) C102 0.0347(12) 0.0389(13) 0.0233(11) 0.0060(9) 0.0055(9) -0.0044(10) C103 0.0571(19) 0.098(3) 0.0422(16) 0.0329(17) -0.0141(14) -0.0425(19) C104 0.0640(18) 0.0394(15) 0.0489(16) 0.0053(12) 0.0270(14) -0.0029(13) C105 0.0286(10) 0.0203(10) 0.0253(10) -0.0029(8) 0.0143(8) 0.0003(8) C106 0.0307(11) 0.0261(10) 0.0286(10) -0.0035(8) 0.0176(9) 0.0003(8) C107 0.0449(13) 0.0466(14) 0.0310(12) 0.0015(10) 0.0249(11) 0.0005(11) C108 0.0415(14) 0.083(2) 0.0227(11) -0.0091(12) 0.0143(10) -0.0069(14) C109 0.0356(13) 0.0741(19) 0.0306(12) -0.0148(12) 0.0151(10) -0.0184(13) C110 0.0305(11) 0.0390(13) 0.0285(11) -0.0061(9) 0.0158(9) -0.0070(9) C111 0.0388(12) 0.0311(12) 0.0400(12) -0.0079(10) 0.0265(10) -0.0071(10) C112 0.0710(18) 0.0338(13) 0.0712(19) -0.0069(13) 0.0571(16) -0.0095(13) C113 0.0368(13) 0.0455(15) 0.0697(18) -0.0054(13) 0.0312(13) -0.0036(11) C114 0.0383(12) 0.0461(14) 0.0338(12) -0.0058(10) 0.0191(10) -0.0156(11) C115 0.0362(13) 0.085(2) 0.0414(14) 0.0031(14) 0.0210(12) -0.0074(14) C116 0.105(3) 0.0516(19) 0.105(3) -0.0164(19) 0.078(3) -0.0303(19) C6 0.015(3) 0.038(5) 0.024(3) -0.001(3) 0.009(2) -0.003(3) C7 0.028(3) 0.029(4) 0.032(4) -0.011(3) 0.019(3) -0.007(3) C8 0.036(3) 0.049(4) 0.042(4) -0.017(3) 0.023(3) 0.003(3) C9 0.040(4) 0.061(5) 0.034(4) -0.012(4) 0.020(3) 0.005(4) C10 0.040(3) 0.050(5) 0.031(3) -0.006(3) 0.021(2) 0.000(4) C11 0.025(3) 0.041(5) 0.034(3) -0.005(3) 0.019(2) -0.004(3) C12 0.031(3) 0.026(3) 0.038(4) 0.001(3) 0.020(3) 0.0055(19) C13 0.065(4) 0.029(3) 0.085(7) -0.009(4) 0.034(5) 0.003(3) C14 0.027(3) 0.046(4) 0.053(6) -0.001(3) 0.023(3) 0.007(3) C15 0.032(3) 0.033(6) 0.020(3) 0.006(4) 0.010(2) -0.008(4) C16 0.033(3) 0.057(7) 0.034(4) 0.022(5) 0.007(3) -0.013(4) C17 0.027(3) 0.043(6) 0.030(4) 0.012(4) 0.012(3) 0.000(3) C18 0.021(3) 0.032(3) 0.022(2) 0.005(2) 0.0107(19) -0.002(2) C19 0.032(2) 0.040(3) 0.036(3) 0.014(2) 0.017(2) 0.011(2) C20 0.039(2) 0.039(3) 0.042(3) 0.013(2) 0.017(2) 0.015(2) C21 0.032(3) 0.044(3) 0.032(2) 0.016(2) 0.010(2) 0.012(2) C22 0.026(3) 0.043(3) 0.025(2) 0.0072(19) 0.009(2) 0.003(2) C23 0.020(3) 0.036(2) 0.027(2) 0.0017(19) 0.0031(19) 0.000(2) C24 0.043(3) 0.050(3) 0.046(3) 0.017(2) 0.029(3) 0.023(2) C25 0.048(3) 0.097(6) 0.097(5) 0.035(4) 0.042(3) 0.023(3) C26 0.102(5) 0.047(3) 0.082(5) 0.022(3) 0.065(4) 0.028(3) C27 0.022(3) 0.042(2) 0.011(2) 0.0013(17) 0.0007(18) 0.000(2) C28 0.028(4) 0.055(4) 0.042(4) -0.013(3) -0.003(3) -0.002(3) C29 0.036(3) 0.042(3) 0.022(2) -0.0036(19) 0.007(2) -0.002(2) C44 0.049(3) 0.049(3) 0.040(3) -0.006(3) 0.030(2) -0.021(3) C45 0.069(4) 0.055(3) 0.070(3) -0.020(2) 0.032(3) -0.025(2) C46 0.043(2) 0.064(3) 0.062(3) 0.005(2) 0.030(2) -0.011(2) C70 0.062(2) 0.067(3) 0.027(2) 0.011(2) 0.023(2) 0.032(2) C71 0.107(5) 0.062(3) 0.056(3) 0.027(2) 0.053(3) 0.045(3) C72 0.063(3) 0.098(6) 0.033(2) 0.019(3) 0.0262(19) 0.045(3) C6A 0.041(6) 0.026(4) 0.030(5) -0.009(4) 0.024(4) -0.008(4) C7A 0.042(4) 0.039(5) 0.035(5) 0.000(4) 0.026(4) -0.006(3) C8A 0.046(5) 0.046(5) 0.038(5) -0.008(4) 0.021(4) 0.002(4) C9A 0.061(5) 0.054(6) 0.033(4) -0.010(4) 0.024(4) 0.003(5) C10A 0.058(5) 0.040(5) 0.027(3) -0.004(4) 0.019(3) -0.005(4) C11A 0.041(6) 0.034(6) 0.018(3) -0.003(3) 0.017(3) -0.005(4) C12A 0.046(5) 0.032(4) 0.043(6) -0.007(4) 0.032(5) -0.004(3) C13A 0.068(6) 0.039(4) 0.071(7) -0.016(5) 0.036(6) -0.004(4) C14A 0.051(6) 0.053(6) 0.079(12) -0.006(6) 0.043(7) -0.003(5) C15A 0.052(5) 0.015(5) 0.027(4) 0.004(3) 0.010(3) 0.001(3) C16A 0.066(7) 0.045(7) 0.055(7) 0.011(5) 0.011(5) -0.021(5) C17A 0.073(9) 0.040(8) 0.028(5) 0.013(5) 0.016(5) -0.020(6) C18A 0.024(4) 0.033(4) 0.027(4) 0.007(3) 0.003(3) 0.006(3) C19A 0.027(3) 0.054(4) 0.033(3) 0.011(3) 0.019(3) 0.005(3) C20A 0.031(3) 0.059(4) 0.032(3) 0.014(3) 0.011(3) 0.019(3) C21A 0.031(4) 0.055(5) 0.031(3) 0.010(3) 0.014(3) 0.008(3) C22A 0.031(4) 0.056(4) 0.029(3) 0.008(3) 0.015(3) 0.011(3) C23A 0.029(4) 0.053(4) 0.026(3) 0.014(3) 0.018(3) 0.009(3) C24A 0.043(3) 0.055(4) 0.033(4) 0.024(3) 0.020(3) 0.019(3) C25A 0.071(5) 0.075(6) 0.102(6) 0.017(6) 0.067(5) 0.005(5) C26A 0.077(6) 0.064(4) 0.071(6) 0.010(4) 0.051(5) 0.007(4) C27A 0.042(5) 0.075(5) 0.042(5) 0.008(4) 0.017(4) 0.023(4) C28A 0.030(5) 0.100(8) 0.038(5) -0.002(5) 0.004(4) 0.020(5) C29A 0.080(7) 0.105(8) 0.070(8) -0.021(7) 0.013(6) 0.015(6) C44A 0.034(7) 0.052(9) 0.053(9) -0.011(8) 0.033(6) -0.006(7) C45A 0.054(8) 0.044(6) 0.042(6) -0.014(4) 0.027(5) -0.014(5) C46A 0.034(5) 0.072(11) 0.058(8) -0.019(7) 0.029(6) -0.013(6) C70A 0.051(5) 0.053(6) 0.025(6) 0.011(5) 0.028(4) 0.006(4) C71A 0.065(9) 0.051(6) 0.084(12) -0.007(8) 0.028(9) 0.021(6) C72A 0.035(5) 0.047(8) 0.025(6) 0.016(7) 0.011(4) 0.027(6) C122 0.091(4) 0.054(2) 0.061(3) 0.003(2) 0.050(3) 0.005(2) C121 0.101(4) 0.046(2) 0.078(3) 0.021(2) 0.062(3) 0.018(2) C120 0.087(3) 0.064(3) 0.072(3) 0.020(2) 0.053(3) 0.016(2) C119 0.094(4) 0.060(3) 0.057(2) 0.001(2) 0.043(2) -0.017(3) C118 0.123(5) 0.040(2) 0.056(2) -0.0111(19) 0.051(3) -0.011(3) C117 0.120(4) 0.051(2) 0.066(3) -0.007(2) 0.060(3) 0.009(3) C123 0.102(6) 0.045(5) 0.052(5) -0.012(4) 0.049(5) 0.010(5) C128 0.113(6) 0.055(5) 0.061(5) 0.007(5) 0.052(5) -0.002(6) C127 0.107(6) 0.057(5) 0.064(5) -0.001(5) 0.042(5) -0.003(6) C126 0.108(6) 0.059(5) 0.066(5) -0.003(5) 0.047(5) 0.007(6) C125 0.108(6) 0.058(5) 0.062(5) -0.010(5) 0.042(5) 0.003(6) C124 0.092(6) 0.045(5) 0.055(5) -0.010(4) 0.056(5) 0.003(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 0.0239 0 -1 0 0.0461 10 7 -13 0.1160 13 -7 0 0.0379 9 4 8 0.0786 -9 10 4 0.0513 -13 -7 0 0.0373 -2 1 0 0.0262 1 -5 -15 0.1299 1 2 0 0.0196 13 8 -5 0.0571 -2 0 17 0.1340 -14 -4 14 0.1253 13 7 0 0.0256 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 P1 Mg1 108.19(3) . . ? P2 P1 Mg2 81.33(2) . . ? P8 P1 P2 97.24(3) . . ? P8 P1 Mg1 80.63(2) . . ? P8 P1 Mg2 106.27(3) . . ? Mg1 P1 Mg2 167.77(3) . . ? P1 P2 P6 101.95(3) . . ? P3 P2 P1 93.34(2) . . ? P3 P2 P6 101.34(3) . . ? P2 P3 Mg2 82.22(2) . . ? P2 P3 Mg3 106.87(3) . . ? P4 P3 P2 97.40(3) . . ? P4 P3 Mg2 106.09(3) . . ? P4 P3 Mg3 80.86(2) . . ? Mg2 P3 Mg3 168.04(3) . . ? P3 P4 P5 93.02(2) . . ? P3 P4 P8 102.54(3) . . ? P5 P4 P8 101.46(3) . . ? P4 P5 Mg3 82.84(2) . . ? P4 P5 Mg4 110.16(3) . . ? P6 P5 P4 97.26(3) . . ? P6 P5 Mg3 107.27(3) . . ? P6 P5 Mg4 80.55(2) . . ? Mg3 P5 Mg4 164.26(3) . . ? P5 P6 P2 102.67(3) . . ? P5 P6 P7 92.60(2) . . ? P7 P6 P2 102.23(3) . . ? P6 P7 P8 96.84(3) . . ? P6 P7 Mg1 108.87(3) . . ? P6 P7 Mg4 81.02(2) . . ? P8 P7 Mg1 80.76(2) . . ? P8 P7 Mg4 109.71(3) . . ? Mg1 P7 Mg4 165.11(3) . . ? P1 P8 P4 102.26(3) . . ? P1 P8 P7 93.29(2) . . ? P7 P8 P4 102.32(3) . . ? P7 Mg1 P1 74.80(2) . . ? N1 Mg1 P1 120.38(5) . . ? N1 Mg1 P7 108.99(5) . . ? N2 Mg1 P1 130.68(6) . . ? N2 Mg1 P7 125.63(5) . . ? N2 Mg1 N1 96.40(7) . . ? P3 Mg2 P1 74.74(2) . . ? N3 Mg2 P1 115.83(6) . . ? N3 Mg2 P3 117.57(5) . . ? N4 Mg2 P1 127.77(6) . . ? N4 Mg2 P3 129.35(6) . . ? N4 Mg2 N3 93.88(7) . . ? P5 Mg3 P3 74.56(2) . . ? N5 Mg3 P3 125.38(6) . . ? N5 Mg3 P5 136.50(6) . . ? N5 Mg3 N6 94.82(8) . . ? N6 Mg3 P3 115.92(6) . . ? N6 Mg3 P5 110.82(6) . . ? P7 Mg4 P5 73.92(2) . . ? N7 Mg4 P5 128.59(6) . . ? N7 Mg4 P7 132.76(6) . . ? N7 Mg4 N8 94.39(7) . . ? N8 Mg4 P5 112.56(5) . . ? N8 Mg4 P7 115.72(5) . . ? C2 N1 Mg1 114.46(13) . . ? C2 N1 C6 118.4(8) . . ? C2 N1 C6A 116.1(10) . . ? C6 N1 Mg1 127.0(8) . . ? C6A N1 Mg1 129.0(10) . . ? C4 N2 Mg1 113.13(13) . . ? C4 N2 C18 115.6(8) . . ? C4 N2 C18A 117.1(13) . . ? C18 N2 Mg1 131.2(8) . . ? C18A N2 Mg1 129.4(13) . . ? C31 N3 Mg2 119.86(14) . . ? C31 N3 C35 115.42(17) . . ? C35 N3 Mg2 124.63(13) . . ? C33 N4 Mg2 119.42(14) . . ? C33 N4 C47 115.33(17) . . ? C47 N4 Mg2 125.20(14) . . ? C60 N5 Mg3 112.56(15) . . ? C60 N5 C64 115.05(17) . . ? C64 N5 Mg3 132.22(14) . . ? C62 N6 Mg3 117.01(16) . . ? C62 N6 C76 116.1(2) . . ? C76 N6 Mg3 126.91(14) . . ? C89 N7 Mg4 117.33(14) . . ? C89 N7 C93 114.01(18) . . ? C93 N7 Mg4 128.30(14) . . ? C91 N8 Mg4 118.64(14) . . ? C91 N8 C105 116.12(17) . . ? C105 N8 Mg4 125.10(13) . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? N1 C2 C1 121.64(18) . . ? N1 C2 C3 124.51(18) . . ? C3 C2 C1 113.83(18) . . ? C2 C3 H3 114.5 . . ? C4 C3 C2 131.0(2) . . ? C4 C3 H3 114.5 . . ? N2 C4 C3 125.19(19) . . ? N2 C4 C5 119.61(19) . . ? C3 C4 C5 115.13(19) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? C31 C30 H30C 109.5 . . ? N3 C31 C30 121.19(19) . . ? N3 C31 C32 124.78(19) . . ? C32 C31 C30 113.9(2) . . ? C31 C32 H32 115.3 . . ? C33 C32 C31 129.4(2) . . ? C33 C32 H32 115.3 . . ? N4 C33 C32 124.94(19) . . ? N4 C33 C34 120.90(19) . . ? C32 C33 C34 114.10(19) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 N3 119.94(19) . . ? C40 C35 N3 118.79(19) . . ? C40 C35 C36 121.2(2) . . ? C35 C36 C41 121.9(2) . . ? C37 C36 C35 118.1(2) . . ? C37 C36 C41 120.0(2) . . ? C36 C37 H37 119.4 . . ? C38 C37 C36 121.2(2) . . ? C38 C37 H37 119.4 . . ? C37 C38 H38 120.1 . . ? C39 C38 C37 119.8(2) . . ? C39 C38 H38 120.1 . . ? C38 C39 H39 119.3 . . ? C38 C39 C40 121.4(2) . . ? C40 C39 H39 119.3 . . ? C35 C40 C44 123.4(3) . . ? C35 C40 C44A 119.5(9) . . ? C39 C40 C35 118.0(2) . . ? C39 C40 C44 118.5(4) . . ? C39 C40 C44A 122.4(9) . . ? C36 C41 H41 107.4 . . ? C36 C41 C42 112.1(2) . . ? C36 C41 C43 112.1(2) . . ? C42 C41 H41 107.4 . . ? C42 C41 C43 110.2(2) . . ? C43 C41 H41 107.4 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C48 C47 N4 119.0(2) . . ? C52 C47 N4 119.5(2) . . ? C52 C47 C48 121.5(2) . . ? C47 C48 C53 122.2(2) . . ? C49 C48 C47 117.9(2) . . ? C49 C48 C53 119.8(2) . . ? C48 C49 H49 119.3 . . ? C50 C49 C48 121.3(3) . . ? C50 C49 H49 119.3 . . ? C49 C50 H50 120.0 . . ? C49 C50 C51 119.9(2) . . ? C51 C50 H50 120.0 . . ? C50 C51 H51 119.4 . . ? C50 C51 C52 121.3(2) . . ? C52 C51 H51 119.4 . . ? C47 C52 C56 121.3(2) . . ? C51 C52 C47 118.0(2) . . ? C51 C52 C56 120.6(2) . . ? C48 C53 H53 107.6 . . ? C48 C53 C54 110.0(3) . . ? C54 C53 H53 107.6 . . ? C55 C53 C48 114.0(3) . . ? C55 C53 H53 107.6 . . ? C55 C53 C54 109.8(3) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C52 C56 H56 107.1 . . ? C52 C56 C57 113.3(2) . . ? C52 C56 C58 111.4(2) . . ? C57 C56 H56 107.1 . . ? C57 C56 C58 110.4(2) . . ? C58 C56 H56 107.1 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C60 C59 H59A 109.5 . . ? C60 C59 H59B 109.5 . . ? C60 C59 H59C 109.5 . . ? N5 C60 C59 119.7(2) . . ? N5 C60 C61 124.9(2) . . ? C61 C60 C59 115.4(2) . . ? C60 C61 H61 115.1 . . ? C60 C61 C62 129.7(2) . . ? C62 C61 H61 115.1 . . ? N6 C62 C61 123.1(2) . . ? N6 C62 C63 121.8(2) . . ? C61 C62 C63 115.0(2) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C65 C64 N5 120.80(19) . . ? C69 C64 N5 119.4(2) . . ? C69 C64 C65 119.8(2) . . ? C64 C65 C70 120.5(4) . . ? C64 C65 C70A 125.4(10) . . ? C66 C65 C64 118.9(2) . . ? C66 C65 C70 120.6(4) . . ? C66 C65 C70A 115.3(10) . . ? C65 C66 H66 119.4 . . ? C67 C66 C65 121.2(3) . . ? C67 C66 H66 119.4 . . ? C66 C67 H67 120.3 . . ? C68 C67 C66 119.5(2) . . ? C68 C67 H67 120.3 . . ? C67 C68 H68 119.2 . . ? C67 C68 C69 121.6(2) . . ? C69 C68 H68 119.2 . . ? C64 C69 C73 122.9(2) . . ? C68 C69 C64 118.9(2) . . ? C68 C69 C73 118.2(2) . . ? C69 C73 H73 108.0 . . ? C69 C73 C74 111.8(3) . . ? C74 C73 H73 108.0 . . ? C75 C73 C69 111.1(2) . . ? C75 C73 H73 108.0 . . ? C75 C73 C74 109.9(3) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C77 C76 N6 120.2(2) . . ? C77 C76 C81 120.8(2) . . ? C81 C76 N6 119.0(2) . . ? C76 C77 C78 117.9(3) . . ? C76 C77 C82 122.6(3) . . ? C78 C77 C82 119.5(3) . . ? C77 C78 H78 119.3 . . ? C79 C78 C77 121.4(3) . . ? C79 C78 H78 119.3 . . ? C78 C79 H79 120.0 . . ? C80 C79 C78 120.0(3) . . ? C80 C79 H79 120.0 . . ? C79 C80 H80 119.3 . . ? C79 C80 C81 121.4(3) . . ? C81 C80 H80 119.3 . . ? C76 C81 C85 123.2(2) . . ? C80 C81 C76 118.2(3) . . ? C80 C81 C85 118.6(3) . . ? C77 C82 H82 108.0 . . ? C77 C82 C83 110.8(3) . . ? C77 C82 C84 112.3(4) . . ? C83 C82 H82 108.0 . . ? C84 C82 H82 108.0 . . ? C84 C82 C83 109.7(3) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C81 C85 H85 108.1 . . ? C81 C85 C86 112.4(2) . . ? C81 C85 C87 111.1(2) . . ? C86 C85 H85 108.1 . . ? C86 C85 C87 109.0(3) . . ? C87 C85 H85 108.1 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C85 C87 H87A 109.5 . . ? C85 C87 H87B 109.5 . . ? C85 C87 H87C 109.5 . . ? H87A C87 H87B 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? H88A C88 H88B 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C89 C88 H88A 109.5 . . ? C89 C88 H88B 109.5 . . ? C89 C88 H88C 109.5 . . ? N7 C89 C88 119.4(2) . . ? N7 C89 C90 125.3(2) . . ? C90 C89 C88 115.2(2) . . ? C89 C90 H90 115.1 . . ? C89 C90 C91 129.9(2) . . ? C91 C90 H90 115.1 . . ? N8 C91 C90 124.1(2) . . ? N8 C91 C92 121.1(2) . . ? C90 C91 C92 114.6(2) . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C94 C93 N7 117.5(2) . . ? C94 C93 C98 120.8(2) . . ? C98 C93 N7 121.6(2) . . ? C93 C94 C99 121.5(2) . . ? C95 C94 C93 118.6(2) . . ? C95 C94 C99 119.9(2) . . ? C94 C95 H95 119.5 . . ? C96 C95 C94 121.0(3) . . ? C96 C95 H95 119.5 . . ? C95 C96 H96 120.1 . . ? C97 C96 C95 119.8(2) . . ? C97 C96 H96 120.1 . . ? C96 C97 H97 119.3 . . ? C96 C97 C98 121.3(2) . . ? C98 C97 H97 119.3 . . ? C93 C98 C102 121.0(2) . . ? C97 C98 C93 118.4(2) . . ? C97 C98 C102 120.6(2) . . ? C94 C99 H99 107.4 . . ? C94 C99 C101 112.1(2) . . ? C100 C99 C94 110.9(3) . . ? C100 C99 H99 107.4 . . ? C100 C99 C101 111.3(3) . . ? C101 C99 H99 107.4 . . ? C99 C100 H10A 109.5 . . ? C99 C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10A C100 H10B 109.5 . . ? H10A C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C99 C101 H10D 109.5 . . ? C99 C101 H10E 109.5 . . ? C99 C101 H10F 109.5 . . ? H10D C101 H10E 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C98 C102 H102 107.9 . . ? C98 C102 C103 112.8(2) . . ? C98 C102 C104 110.0(2) . . ? C103 C102 H102 107.9 . . ? C104 C102 H102 107.9 . . ? C104 C102 C103 110.2(2) . . ? C102 C103 H10G 109.5 . . ? C102 C103 H10H 109.5 . . ? C102 C103 H10I 109.5 . . ? H10G C103 H10H 109.5 . . ? H10G C103 H10I 109.5 . . ? H10H C103 H10I 109.5 . . ? C102 C104 H10J 109.5 . . ? C102 C104 H10K 109.5 . . ? C102 C104 H10L 109.5 . . ? H10J C104 H10K 109.5 . . ? H10J C104 H10L 109.5 . . ? H10K C104 H10L 109.5 . . ? C106 C105 N8 118.37(18) . . ? C110 C105 N8 121.02(18) . . ? C110 C105 C106 120.59(19) . . ? C105 C106 C111 121.72(19) . . ? C107 C106 C105 118.5(2) . . ? C107 C106 C111 119.75(19) . . ? C106 C107 H107 119.3 . . ? C108 C107 C106 121.3(2) . . ? C108 C107 H107 119.3 . . ? C107 C108 H108 120.2 . . ? C107 C108 C109 119.7(2) . . ? C109 C108 H108 120.2 . . ? C108 C109 H109 119.4 . . ? C108 C109 C110 121.3(2) . . ? C110 C109 H109 119.4 . . ? C105 C110 C114 122.60(19) . . ? C109 C110 C105 118.5(2) . . ? C109 C110 C114 118.9(2) . . ? C106 C111 H111 107.8 . . ? C106 C111 C112 112.3(2) . . ? C106 C111 C113 111.49(19) . . ? C112 C111 H111 107.8 . . ? C112 C111 C113 109.3(2) . . ? C113 C111 H111 107.8 . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? C111 C112 H11C 109.5 . . ? H11A C112 H11B 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? C111 C113 H11D 109.5 . . ? C111 C113 H11E 109.5 . . ? C111 C113 H11F 109.5 . . ? H11D C113 H11E 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C110 C114 H114 108.1 . . ? C110 C114 C115 110.3(2) . . ? C115 C114 H114 108.1 . . ? C116 C114 C110 111.7(2) . . ? C116 C114 H114 108.1 . . ? C116 C114 C115 110.5(3) . . ? C114 C115 H11G 109.5 . . ? C114 C115 H11H 109.5 . . ? C114 C115 H11I 109.5 . . ? H11G C115 H11H 109.5 . . ? H11G C115 H11I 109.5 . . ? H11H C115 H11I 109.5 . . ? C114 C116 H11J 109.5 . . ? C114 C116 H11K 109.5 . . ? C114 C116 H11L 109.5 . . ? H11J C116 H11K 109.5 . . ? H11J C116 H11L 109.5 . . ? H11K C116 H11L 109.5 . . ? C7 C6 N1 117.8(8) . . ? C11 C6 N1 121.2(9) . . ? C11 C6 C7 121.1(8) . . ? C6 C7 C12 122.0(7) . . ? C8 C7 C6 117.7(7) . . ? C8 C7 C12 119.8(7) . . ? C7 C8 H8 119.4 . . ? C9 C8 C7 121.2(7) . . ? C9 C8 H8 119.4 . . ? C8 C9 H9 119.4 . . ? C10 C9 C8 121.2(7) . . ? C10 C9 H9 119.4 . . ? C9 C10 H10 119.9 . . ? C9 C10 C11 120.2(8) . . ? C11 C10 H10 119.9 . . ? C6 C11 C15 123.1(10) . . ? C10 C11 C6 118.6(9) . . ? C10 C11 C15 118.2(9) . . ? C7 C12 H12 108.1 . . ? C7 C12 C13 113.2(7) . . ? C7 C12 C14 107.2(9) . . ? C13 C12 H12 108.1 . . ? C13 C12 C14 111.9(7) . . ? C14 C12 H12 108.1 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 H15 107.8 . . ? C11 C15 C16 111.8(10) . . ? C11 C15 C17 114.1(10) . . ? C16 C15 H15 107.8 . . ? C17 C15 H15 107.8 . . ? C17 C15 C16 107.2(7) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N2 118.0(7) . . ? C23 C18 N2 121.6(7) . . ? C23 C18 C19 120.4(7) . . ? C18 C19 C24 123.0(7) . . ? C20 C19 C18 118.3(7) . . ? C20 C19 C24 118.7(6) . . ? C19 C20 H20 119.2 . . ? C21 C20 C19 121.6(6) . . ? C21 C20 H20 119.2 . . ? C20 C21 H21 120.4 . . ? C22 C21 C20 119.1(6) . . ? C22 C21 H21 120.4 . . ? C21 C22 H22 119.3 . . ? C21 C22 C23 121.5(7) . . ? C23 C22 H22 119.3 . . ? C18 C23 C22 119.1(7) . . ? C18 C23 C27 122.5(7) . . ? C22 C23 C27 118.3(7) . . ? C19 C24 H24 109.2 . . ? C19 C24 C25 110.0(6) . . ? C25 C24 H24 109.2 . . ? C26 C24 C19 109.0(6) . . ? C26 C24 H24 109.2 . . ? C26 C24 C25 110.4(6) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27 107.8 . . ? C23 C27 C28 109.3(7) . . ? C23 C27 C29 113.3(5) . . ? C28 C27 H27 107.8 . . ? C28 C27 C29 110.7(6) . . ? C29 C27 H27 107.8 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C40 C44 H44 106.4 . . ? C40 C44 C46 113.0(4) . . ? C45 C44 C40 113.5(5) . . ? C45 C44 H44 106.4 . . ? C45 C44 C46 110.5(5) . . ? C46 C44 H44 106.4 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C65 C70 H70 106.3 . . ? C71 C70 C65 113.4(5) . . ? C71 C70 H70 106.3 . . ? C71 C70 C72 109.3(5) . . ? C72 C70 C65 114.8(6) . . ? C72 C70 H70 106.3 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C7A C6A N1 117.5(10) . . ? C11A C6A N1 122.9(10) . . ? C11A C6A C7A 119.4(10) . . ? C6A C7A C12A 121.3(10) . . ? C8A C7A C6A 120.1(10) . . ? C8A C7A C12A 118.5(10) . . ? C7A C8A H8A 120.0 . . ? C9A C8A C7A 120.0(10) . . ? C9A C8A H8A 120.0 . . ? C8A C9A H9A 119.9 . . ? C10A C9A C8A 120.2(10) . . ? C10A C9A H9A 119.9 . . ? C9A C10A H10M 118.8 . . ? C9A C10A C11A 122.3(10) . . ? C11A C10A H10M 118.8 . . ? C6A C11A C15A 126.0(12) . . ? C10A C11A C6A 117.8(11) . . ? C10A C11A C15A 116.0(11) . . ? C7A C12A H12A 107.0 . . ? C7A C12A C13A 114.5(10) . . ? C7A C12A C14A 111.3(13) . . ? C13A C12A H12A 107.0 . . ? C13A C12A C14A 109.6(10) . . ? C14A C12A H12A 107.0 . . ? C12A C13A H13D 109.5 . . ? C12A C13A H13E 109.5 . . ? C12A C13A H13F 109.5 . . ? H13D C13A H13E 109.5 . . ? H13D C13A H13F 109.5 . . ? H13E C13A H13F 109.5 . . ? C12A C14A H14D 109.5 . . ? C12A C14A H14E 109.5 . . ? C12A C14A H14F 109.5 . . ? H14D C14A H14E 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? C11A C15A H15A 108.9 . . ? C11A C15A C16A 113.2(14) . . ? C11A C15A C17A 107.9(14) . . ? C16A C15A H15A 108.9 . . ? C17A C15A H15A 108.9 . . ? C17A C15A C16A 109.1(10) . . ? C15A C16A H16D 109.5 . . ? C15A C16A H16E 109.5 . . ? C15A C16A H16F 109.5 . . ? H16D C16A H16E 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C15A C17A H17D 109.5 . . ? C15A C17A H17E 109.5 . . ? C15A C17A H17F 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C19A C18A N2 118.6(11) . . ? C23A C18A N2 121.7(11) . . ? C23A C18A C19A 119.4(10) . . ? C18A C19A C24A 121.5(10) . . ? C20A C19A C18A 119.3(10) . . ? C20A C19A C24A 119.2(10) . . ? C19A C20A H20A 119.8 . . ? C21A C20A C19A 120.3(10) . . ? C21A C20A H20A 119.8 . . ? C20A C21A H21A 119.9 . . ? C22A C21A C20A 120.3(11) . . ? C22A C21A H21A 119.9 . . ? C21A C22A H22A 119.4 . . ? C21A C22A C23A 121.2(11) . . ? C23A C22A H22A 119.4 . . ? C18A C23A C22A 119.4(10) . . ? C18A C23A C27A 123.2(11) . . ? C22A C23A C27A 117.0(10) . . ? C19A C24A H24A 105.4 . . ? C19A C24A C25A 114.4(10) . . ? C19A C24A C26A 115.6(9) . . ? C25A C24A H24A 105.4 . . ? C25A C24A C26A 109.5(8) . . ? C26A C24A H24A 105.4 . . ? C24A C25A H25D 109.5 . . ? C24A C25A H25E 109.5 . . ? C24A C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C24A C26A H26D 109.5 . . ? C24A C26A H26E 109.5 . . ? C24A C26A H26F 109.5 . . ? H26D C26A H26E 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C23A C27A H27A 110.2 . . ? C23A C27A C28A 108.4(13) . . ? C23A C27A C29A 108.1(11) . . ? C28A C27A H27A 110.2 . . ? C28A C27A C29A 109.8(11) . . ? C29A C27A H27A 110.2 . . ? C27A C28A H28D 109.5 . . ? C27A C28A H28E 109.5 . . ? C27A C28A H28F 109.5 . . ? H28D C28A H28E 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C27A C29A H29D 109.5 . . ? C27A C29A H29E 109.5 . . ? C27A C29A H29F 109.5 . . ? H29D C29A H29E 109.5 . . ? H29D C29A H29F 109.5 . . ? H29E C29A H29F 109.5 . . ? C40 C44A H44A 110.0 . . ? C40 C44A C45A 112.6(13) . . ? C40 C44A C46A 104.5(12) . . ? C45A C44A H44A 110.0 . . ? C45A C44A C46A 109.7(13) . . ? C46A C44A H44A 110.0 . . ? C44A C45A H45D 109.5 . . ? C44A C45A H45E 109.5 . . ? C44A C45A H45F 109.5 . . ? H45D C45A H45E 109.5 . . ? H45D C45A H45F 109.5 . . ? H45E C45A H45F 109.5 . . ? C44A C46A H46D 109.5 . . ? C44A C46A H46E 109.5 . . ? C44A C46A H46F 109.5 . . ? H46D C46A H46E 109.5 . . ? H46D C46A H46F 109.5 . . ? H46E C46A H46F 109.5 . . ? C65 C70A H70A 109.1 . . ? C65 C70A C71A 108.3(14) . . ? C65 C70A C72A 112.8(17) . . ? C71A C70A H70A 109.1 . . ? C72A C70A H70A 109.1 . . ? C72A C70A C71A 108.5(12) . . ? C70A C71A H71D 109.5 . . ? C70A C71A H71E 109.5 . . ? C70A C71A H71F 109.5 . . ? H71D C71A H71E 109.5 . . ? H71D C71A H71F 109.5 . . ? H71E C71A H71F 109.5 . . ? C70A C72A H72D 109.5 . . ? C70A C72A H72E 109.5 . . ? C70A C72A H72F 109.5 . . ? H72D C72A H72E 109.5 . . ? H72D C72A H72F 109.5 . . ? H72E C72A H72F 109.5 . . ? C121 C122 H122 120.0 . . ? C121 C122 C117 120.0 . . ? C117 C122 H122 120.0 . . ? C122 C121 H121 120.0 . . ? C122 C121 C120 120.0 . . ? C120 C121 H121 120.0 . . ? C121 C120 H120 120.0 . . ? C121 C120 C119 120.0 . . ? C119 C120 H120 120.0 . . ? C120 C119 H119 120.0 . . ? C118 C119 C120 120.0 . . ? C118 C119 H119 120.0 . . ? C119 C118 H118 120.0 . . ? C119 C118 C117 120.0 . . ? C117 C118 H118 120.0 . . ? C122 C117 H117 120.0 . . ? C118 C117 C122 120.0 . . ? C118 C117 H117 120.0 . . ? C128 C123 H123 120.0 . . ? C128 C123 C124 120.0 . . ? C124 C123 H123 120.0 . . ? C123 C128 H128 120.0 . . ? C123 C128 C127 120.0 . . ? C127 C128 H128 120.0 . . ? C128 C127 H127 120.0 . . ? C126 C127 C128 120.0 . . ? C126 C127 H127 120.0 . . ? C127 C126 H126 120.0 . . ? C125 C126 C127 120.0 . . ? C125 C126 H126 120.0 . . ? C126 C125 H125 120.0 . . ? C126 C125 C124 120.0 . . ? C124 C125 H125 120.0 . . ? C123 C124 H124 120.0 . . ? C125 C124 C123 120.0 . . ? C125 C124 H124 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 P2 2.2156(6) . ? P1 P8 2.2000(7) . ? P1 Mg1 2.6553(8) . ? P1 Mg2 2.6717(8) . ? P2 P3 2.2128(7) . ? P2 P6 2.2869(7) . ? P3 P4 2.2045(7) . ? P3 Mg2 2.6353(8) . ? P3 Mg3 2.6921(8) . ? P4 P5 2.2140(7) . ? P4 P8 2.2751(7) . ? P5 P6 2.2034(7) . ? P5 Mg3 2.5989(8) . ? P5 Mg4 2.6628(8) . ? P6 P7 2.2067(7) . ? P7 P8 2.2189(7) . ? P7 Mg1 2.6349(8) . ? P7 Mg4 2.6398(8) . ? Mg1 N1 2.0809(17) . ? Mg1 N2 2.0570(17) . ? Mg2 N3 2.0631(17) . ? Mg2 N4 2.0614(18) . ? Mg3 N5 2.0503(18) . ? Mg3 N6 2.071(2) . ? Mg4 N7 2.0547(18) . ? Mg4 N8 2.0786(18) . ? N1 C2 1.329(3) . ? N1 C6 1.451(9) . ? N1 C6A 1.469(10) . ? N2 C4 1.339(3) . ? N2 C18 1.454(7) . ? N2 C18A 1.460(11) . ? N3 C31 1.328(3) . ? N3 C35 1.443(3) . ? N4 C33 1.332(3) . ? N4 C47 1.443(3) . ? N5 C60 1.347(3) . ? N5 C64 1.438(3) . ? N6 C62 1.319(3) . ? N6 C76 1.447(3) . ? N7 C89 1.334(3) . ? N7 C93 1.452(3) . ? N8 C91 1.326(3) . ? N8 C105 1.444(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C1 C2 1.518(3) . ? C2 C3 1.410(3) . ? C3 H3 0.9500 . ? C3 C4 1.399(3) . ? C4 C5 1.519(3) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 C31 1.521(3) . ? C31 C32 1.406(3) . ? C32 H32 0.9500 . ? C32 C33 1.395(3) . ? C33 C34 1.523(3) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.406(3) . ? C35 C40 1.401(3) . ? C36 C37 1.397(3) . ? C36 C41 1.517(3) . ? C37 H37 0.9500 . ? C37 C38 1.380(4) . ? C38 H38 0.9500 . ? C38 C39 1.377(4) . ? C39 H39 0.9500 . ? C39 C40 1.397(3) . ? C40 C44 1.528(6) . ? C40 C44A 1.515(14) . ? C41 H41 1.0000 . ? C41 C42 1.528(4) . ? C41 C43 1.532(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C47 C48 1.408(3) . ? C47 C52 1.404(3) . ? C48 C49 1.399(3) . ? C48 C53 1.523(4) . ? C49 H49 0.9500 . ? C49 C50 1.380(4) . ? C50 H50 0.9500 . ? C50 C51 1.381(4) . ? C51 H51 0.9500 . ? C51 C52 1.398(3) . ? C52 C56 1.521(3) . ? C53 H53 1.0000 . ? C53 C54 1.524(5) . ? C53 C55 1.511(5) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56 1.0000 . ? C56 C57 1.523(4) . ? C56 C58 1.528(4) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C59 C60 1.526(3) . ? C60 C61 1.386(4) . ? C61 H61 0.9500 . ? C61 C62 1.420(3) . ? C62 C63 1.514(4) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.408(3) . ? C64 C69 1.406(3) . ? C65 C66 1.399(3) . ? C65 C70 1.522(6) . ? C65 C70A 1.539(13) . ? C66 H66 0.9500 . ? C66 C67 1.381(4) . ? C67 H67 0.9500 . ? C67 C68 1.371(4) . ? C68 H68 0.9500 . ? C68 C69 1.397(4) . ? C69 C73 1.518(4) . ? C73 H73 1.0000 . ? C73 C74 1.533(4) . ? C73 C75 1.513(5) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C77 1.398(4) . ? C76 C81 1.409(4) . ? C77 C78 1.403(4) . ? C77 C82 1.510(5) . ? C78 H78 0.9500 . ? C78 C79 1.370(5) . ? C79 H79 0.9500 . ? C79 C80 1.366(5) . ? C80 H80 0.9500 . ? C80 C81 1.392(3) . ? C81 C85 1.512(4) . ? C82 H82 1.0000 . ? C82 C83 1.554(5) . ? C82 C84 1.531(5) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85 1.0000 . ? C85 C86 1.527(4) . ? C85 C87 1.534(3) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C88 C89 1.520(3) . ? C89 C90 1.386(3) . ? C90 H90 0.9500 . ? C90 C91 1.415(3) . ? C91 C92 1.525(3) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C94 1.405(3) . ? C93 C98 1.408(3) . ? C94 C95 1.397(3) . ? C94 C99 1.523(4) . ? C95 H95 0.9500 . ? C95 C96 1.385(4) . ? C96 H96 0.9500 . ? C96 C97 1.381(4) . ? C97 H97 0.9500 . ? C97 C98 1.396(3) . ? C98 C102 1.509(3) . ? C99 H99 1.0000 . ? C99 C100 1.514(4) . ? C99 C101 1.531(5) . ? C100 H10A 0.9800 . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C102 H102 1.0000 . ? C102 C103 1.529(3) . ? C102 C104 1.510(4) . ? C103 H10G 0.9800 . ? C103 H10H 0.9800 . ? C103 H10I 0.9800 . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C104 H10L 0.9800 . ? C105 C106 1.410(3) . ? C105 C110 1.403(3) . ? C106 C107 1.390(3) . ? C106 C111 1.515(3) . ? C107 H107 0.9500 . ? C107 C108 1.377(4) . ? C108 H108 0.9500 . ? C108 C109 1.383(4) . ? C109 H109 0.9500 . ? C109 C110 1.392(3) . ? C110 C114 1.522(3) . ? C111 H111 1.0000 . ? C111 C112 1.519(3) . ? C111 C113 1.532(3) . ? C112 H11A 0.9800 . ? C112 H11B 0.9800 . ? C112 H11C 0.9800 . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? C114 H114 1.0000 . ? C114 C115 1.538(4) . ? C114 C116 1.514(4) . ? C115 H11G 0.9800 . ? C115 H11H 0.9800 . ? C115 H11I 0.9800 . ? C116 H11J 0.9800 . ? C116 H11K 0.9800 . ? C116 H11L 0.9800 . ? C6 C7 1.408(9) . ? C6 C11 1.402(10) . ? C7 C8 1.392(9) . ? C7 C12 1.500(8) . ? C8 H8 0.9500 . ? C8 C9 1.369(8) . ? C9 H9 0.9500 . ? C9 C10 1.368(8) . ? C10 H10 0.9500 . ? C10 C11 1.399(10) . ? C11 C15 1.503(9) . ? C12 H12 1.0000 . ? C12 C13 1.524(9) . ? C12 C14 1.536(8) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15 1.0000 . ? C15 C16 1.554(8) . ? C15 C17 1.545(8) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.410(9) . ? C18 C23 1.391(9) . ? C19 C20 1.401(8) . ? C19 C24 1.518(8) . ? C20 H20 0.9500 . ? C20 C21 1.385(7) . ? C21 H21 0.9500 . ? C21 C22 1.370(7) . ? C22 H22 0.9500 . ? C22 C23 1.401(8) . ? C23 C27 1.514(7) . ? C24 H24 1.0000 . ? C24 C25 1.545(8) . ? C24 C26 1.515(8) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27 1.0000 . ? C27 C28 1.523(7) . ? C27 C29 1.535(7) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C44 H44 1.0000 . ? C44 C45 1.522(7) . ? C44 C46 1.541(7) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C70 H70 1.0000 . ? C70 C71 1.504(7) . ? C70 C72 1.520(6) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C6A C7A 1.416(11) . ? C6A C11A 1.403(11) . ? C7A C8A 1.394(11) . ? C7A C12A 1.507(10) . ? C8A H8A 0.9500 . ? C8A C9A 1.368(10) . ? C9A H9A 0.9500 . ? C9A C10A 1.368(10) . ? C10A H10M 0.9500 . ? C10A C11A 1.400(11) . ? C11A C15A 1.507(11) . ? C12A H12A 1.0000 . ? C12A C13A 1.533(11) . ? C12A C14A 1.543(11) . ? C13A H13D 0.9800 . ? C13A H13E 0.9800 . ? C13A H13F 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? C15A H15A 1.0000 . ? C15A C16A 1.546(12) . ? C15A C17A 1.529(12) . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C18A C19A 1.399(11) . ? C18A C23A 1.389(12) . ? C19A C20A 1.396(11) . ? C19A C24A 1.503(10) . ? C20A H20A 0.9500 . ? C20A C21A 1.377(10) . ? C21A H21A 0.9500 . ? C21A C22A 1.350(9) . ? C22A H22A 0.9500 . ? C22A C23A 1.394(11) . ? C23A C27A 1.515(11) . ? C24A H24A 1.0000 . ? C24A C25A 1.518(11) . ? C24A C26A 1.536(10) . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C27A H27A 1.0000 . ? C27A C28A 1.517(12) . ? C27A C29A 1.563(12) . ? C28A H28D 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C29A H29D 0.9800 . ? C29A H29E 0.9800 . ? C29A H29F 0.9800 . ? C44A H44A 1.0000 . ? C44A C45A 1.528(14) . ? C44A C46A 1.540(14) . ? C45A H45D 0.9800 . ? C45A H45E 0.9800 . ? C45A H45F 0.9800 . ? C46A H46D 0.9800 . ? C46A H46E 0.9800 . ? C46A H46F 0.9800 . ? C70A H70A 1.0000 . ? C70A C71A 1.548(14) . ? C70A C72A 1.541(14) . ? C71A H71D 0.9800 . ? C71A H71E 0.9800 . ? C71A H71F 0.9800 . ? C72A H72D 0.9800 . ? C72A H72E 0.9800 . ? C72A H72F 0.9800 . ? C122 H122 0.9500 . ? C122 C121 1.3900 . ? C122 C117 1.3900 . ? C121 H121 0.9500 . ? C121 C120 1.3900 . ? C120 H120 0.9500 . ? C120 C119 1.3900 . ? C119 H119 0.9500 . ? C119 C118 1.3900 . ? C118 H118 0.9500 . ? C118 C117 1.3900 . ? C117 H117 0.9500 . ? C123 H123 0.9500 . ? C123 C128 1.3900 . ? C123 C124 1.3900 . ? C128 H128 0.9500 . ? C128 C127 1.3900 . ? C127 H127 0.9500 . ? C127 C126 1.3900 . ? C126 H126 0.9500 . ? C126 C125 1.3900 . ? C125 H125 0.9500 . ? C125 C124 1.3900 . ? C124 H124 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Mg1 N1 C2 C1 171.71(15) . . . . ? Mg1 N1 C2 C3 -10.4(3) . . . . ? Mg1 N1 C6 C7 73.5(14) . . . . ? Mg1 N1 C6 C11 -107.4(15) . . . . ? Mg1 N1 C6A C7A 86(2) . . . . ? Mg1 N1 C6A C11A -99(2) . . . . ? Mg1 N2 C4 C3 20.1(3) . . . . ? Mg1 N2 C4 C5 -163.08(19) . . . . ? Mg1 N2 C18 C19 -90.7(14) . . . . ? Mg1 N2 C18 C23 90.1(16) . . . . ? Mg1 N2 C18A C19A -106(2) . . . . ? Mg1 N2 C18A C23A 80(3) . . . . ? Mg2 N3 C31 C30 -176.87(18) . . . . ? Mg2 N3 C31 C32 6.6(3) . . . . ? Mg2 N3 C35 C36 91.1(2) . . . . ? Mg2 N3 C35 C40 -91.6(2) . . . . ? Mg2 N4 C33 C32 -11.9(3) . . . . ? Mg2 N4 C33 C34 171.30(16) . . . . ? Mg2 N4 C47 C48 103.5(2) . . . . ? Mg2 N4 C47 C52 -78.5(2) . . . . ? Mg3 N5 C60 C59 -154.0(2) . . . . ? Mg3 N5 C60 C61 28.2(3) . . . . ? Mg3 N5 C64 C65 63.4(3) . . . . ? Mg3 N5 C64 C69 -115.3(2) . . . . ? Mg3 N6 C62 C61 -1.1(3) . . . . ? Mg3 N6 C62 C63 -177.0(2) . . . . ? Mg3 N6 C76 C77 85.1(3) . . . . ? Mg3 N6 C76 C81 -97.5(2) . . . . ? Mg4 N7 C89 C88 167.16(18) . . . . ? Mg4 N7 C89 C90 -17.6(3) . . . . ? Mg4 N7 C93 C94 91.1(3) . . . . ? Mg4 N7 C93 C98 -92.6(2) . . . . ? Mg4 N8 C91 C90 4.2(3) . . . . ? Mg4 N8 C91 C92 178.90(17) . . . . ? Mg4 N8 C105 C106 90.6(2) . . . . ? Mg4 N8 C105 C110 -90.9(2) . . . . ? N1 C2 C3 C4 -21.5(4) . . . . ? N1 C6 C7 C8 175.9(11) . . . . ? N1 C6 C7 C12 3(2) . . . . ? N1 C6 C11 C10 -177.7(13) . . . . ? N1 C6 C11 C15 7(2) . . . . ? N1 C6A C7A C8A 175.6(16) . . . . ? N1 C6A C7A C12A -3(3) . . . . ? N1 C6A C11A C10A -171.9(17) . . . . ? N1 C6A C11A C15A 2(3) . . . . ? N2 C18 C19 C20 178.8(11) . . . . ? N2 C18 C19 C24 -1(2) . . . . ? N2 C18 C23 C22 -179.2(11) . . . . ? N2 C18 C23 C27 1(2) . . . . ? N2 C18A C19A C20A -176.1(18) . . . . ? N2 C18A C19A C24A 3(3) . . . . ? N2 C18A C23A C22A 177.6(19) . . . . ? N2 C18A C23A C27A 4(4) . . . . ? N3 C31 C32 C33 18.1(4) . . . . ? N3 C35 C36 C37 172.18(19) . . . . ? N3 C35 C36 C41 -6.4(3) . . . . ? N3 C35 C40 C39 -171.9(2) . . . . ? N3 C35 C40 C44 10.9(4) . . . . ? N3 C35 C40 C44A 4.8(9) . . . . ? N4 C47 C48 C49 176.0(2) . . . . ? N4 C47 C48 C53 -5.6(4) . . . . ? N4 C47 C52 C51 -176.14(19) . . . . ? N4 C47 C52 C56 0.3(3) . . . . ? N5 C60 C61 C62 11.8(5) . . . . ? N5 C64 C65 C66 176.6(2) . . . . ? N5 C64 C65 C70 -4.8(5) . . . . ? N5 C64 C65 C70A -10.6(10) . . . . ? N5 C64 C69 C68 -177.5(2) . . . . ? N5 C64 C69 C73 5.1(3) . . . . ? N6 C76 C77 C78 172.6(2) . . . . ? N6 C76 C77 C82 -6.9(4) . . . . ? N6 C76 C81 C80 -171.7(2) . . . . ? N6 C76 C81 C85 6.7(3) . . . . ? N7 C89 C90 C91 -14.0(4) . . . . ? N7 C93 C94 C95 177.6(2) . . . . ? N7 C93 C94 C99 -4.3(4) . . . . ? N7 C93 C98 C97 -178.3(2) . . . . ? N7 C93 C98 C102 2.1(3) . . . . ? N8 C105 C106 C107 175.13(19) . . . . ? N8 C105 C106 C111 -3.0(3) . . . . ? N8 C105 C110 C109 -174.2(2) . . . . ? N8 C105 C110 C114 5.9(3) . . . . ? C1 C2 C3 C4 156.6(2) . . . . ? C2 N1 C6 C7 -102.9(14) . . . . ? C2 N1 C6 C11 76.2(16) . . . . ? C2 N1 C6A C7A -102.0(18) . . . . ? C2 N1 C6A C11A 73(2) . . . . ? C2 C3 C4 N2 15.4(4) . . . . ? C2 C3 C4 C5 -161.5(2) . . . . ? C4 N2 C18 C19 89.2(15) . . . . ? C4 N2 C18 C23 -90.0(14) . . . . ? C4 N2 C18A C19A 82(3) . . . . ? C4 N2 C18A C23A -92(2) . . . . ? C30 C31 C32 C33 -158.7(2) . . . . ? C31 N3 C35 C36 -92.5(2) . . . . ? C31 N3 C35 C40 84.7(2) . . . . ? C31 C32 C33 N4 -14.9(4) . . . . ? C31 C32 C33 C34 162.1(2) . . . . ? C33 N4 C47 C48 -73.9(3) . . . . ? C33 N4 C47 C52 104.1(2) . . . . ? C35 N3 C31 C30 6.6(3) . . . . ? C35 N3 C31 C32 -170.0(2) . . . . ? C35 C36 C37 C38 1.0(3) . . . . ? C35 C36 C41 C42 -141.1(2) . . . . ? C35 C36 C41 C43 94.5(3) . . . . ? C35 C40 C44 C45 -119.3(5) . . . . ? C35 C40 C44 C46 113.9(6) . . . . ? C35 C40 C44A C45A -90.8(17) . . . . ? C35 C40 C44A C46A 150.3(11) . . . . ? C36 C35 C40 C39 5.3(3) . . . . ? C36 C35 C40 C44 -172.0(3) . . . . ? C36 C35 C40 C44A -178.0(8) . . . . ? C36 C37 C38 C39 2.6(4) . . . . ? C37 C36 C41 C42 40.3(3) . . . . ? C37 C36 C41 C43 -84.1(3) . . . . ? C37 C38 C39 C40 -2.2(4) . . . . ? C38 C39 C40 C35 -1.7(4) . . . . ? C38 C39 C40 C44 175.7(3) . . . . ? C38 C39 C40 C44A -178.2(8) . . . . ? C39 C40 C44 C45 63.4(6) . . . . ? C39 C40 C44 C46 -63.4(6) . . . . ? C39 C40 C44A C45A 85.7(14) . . . . ? C39 C40 C44A C46A -33.2(17) . . . . ? C40 C35 C36 C37 -5.0(3) . . . . ? C40 C35 C36 C41 176.4(2) . . . . ? C41 C36 C37 C38 179.6(2) . . . . ? C47 N4 C33 C32 165.7(2) . . . . ? C47 N4 C33 C34 -11.1(3) . . . . ? C47 C48 C49 C50 0.6(4) . . . . ? C47 C48 C53 C54 -97.8(3) . . . . ? C47 C48 C53 C55 138.4(3) . . . . ? C47 C52 C56 C57 150.9(2) . . . . ? C47 C52 C56 C58 -83.9(3) . . . . ? C48 C47 C52 C51 1.8(3) . . . . ? C48 C47 C52 C56 178.3(2) . . . . ? C48 C49 C50 C51 0.9(4) . . . . ? C49 C48 C53 C54 80.6(3) . . . . ? C49 C48 C53 C55 -43.2(4) . . . . ? C49 C50 C51 C52 -1.1(4) . . . . ? C50 C51 C52 C47 -0.3(3) . . . . ? C50 C51 C52 C56 -176.7(2) . . . . ? C51 C52 C56 C57 -32.7(3) . . . . ? C51 C52 C56 C58 92.5(3) . . . . ? C52 C47 C48 C49 -2.0(4) . . . . ? C52 C47 C48 C53 176.4(2) . . . . ? C53 C48 C49 C50 -177.9(3) . . . . ? C59 C60 C61 C62 -166.1(3) . . . . ? C60 N5 C64 C65 -111.5(2) . . . . ? C60 N5 C64 C69 69.8(3) . . . . ? C60 C61 C62 N6 -28.8(5) . . . . ? C60 C61 C62 C63 147.4(3) . . . . ? C62 N6 C76 C77 -94.2(3) . . . . ? C62 N6 C76 C81 83.2(3) . . . . ? C64 N5 C60 C59 21.9(3) . . . . ? C64 N5 C60 C61 -155.9(3) . . . . ? C64 C65 C66 C67 2.2(4) . . . . ? C64 C65 C70 C71 73.9(7) . . . . ? C64 C65 C70 C72 -159.5(5) . . . . ? C64 C65 C70A C71A 97.7(17) . . . . ? C64 C65 C70A C72A -142.2(13) . . . . ? C64 C69 C73 C74 -125.5(3) . . . . ? C64 C69 C73 C75 111.3(3) . . . . ? C65 C64 C69 C68 3.8(3) . . . . ? C65 C64 C69 C73 -173.6(2) . . . . ? C65 C66 C67 C68 1.2(4) . . . . ? C66 C65 C70 C71 -107.5(5) . . . . ? C66 C65 C70 C72 19.0(7) . . . . ? C66 C65 C70A C71A -89.3(18) . . . . ? C66 C65 C70A C72A 30.8(19) . . . . ? C66 C67 C68 C69 -2.2(4) . . . . ? C67 C68 C69 C64 -0.3(4) . . . . ? C67 C68 C69 C73 177.2(2) . . . . ? C68 C69 C73 C74 57.1(4) . . . . ? C68 C69 C73 C75 -66.1(4) . . . . ? C69 C64 C65 C66 -4.7(3) . . . . ? C69 C64 C65 C70 173.9(4) . . . . ? C69 C64 C65 C70A 168.1(10) . . . . ? C76 N6 C62 C61 178.2(2) . . . . ? C76 N6 C62 C63 2.3(4) . . . . ? C76 C77 C78 C79 -0.1(5) . . . . ? C76 C77 C82 C83 -115.9(3) . . . . ? C76 C77 C82 C84 121.1(3) . . . . ? C76 C81 C85 C86 -104.4(3) . . . . ? C76 C81 C85 C87 133.2(2) . . . . ? C77 C76 C81 C80 5.7(3) . . . . ? C77 C76 C81 C85 -175.9(2) . . . . ? C77 C78 C79 C80 4.0(5) . . . . ? C78 C77 C82 C83 64.7(4) . . . . ? C78 C77 C82 C84 -58.4(4) . . . . ? C78 C79 C80 C81 -3.0(4) . . . . ? C79 C80 C81 C76 -1.8(4) . . . . ? C79 C80 C81 C85 179.7(2) . . . . ? C80 C81 C85 C86 74.0(3) . . . . ? C80 C81 C85 C87 -48.4(3) . . . . ? C81 C76 C77 C78 -4.8(4) . . . . ? C81 C76 C77 C82 175.7(3) . . . . ? C82 C77 C78 C79 179.4(3) . . . . ? C88 C89 C90 C91 161.4(3) . . . . ? C89 N7 C93 C94 -81.9(3) . . . . ? C89 N7 C93 C98 94.5(3) . . . . ? C89 C90 C91 N8 22.0(4) . . . . ? C89 C90 C91 C92 -153.0(3) . . . . ? C91 N8 C105 C106 -85.0(2) . . . . ? C91 N8 C105 C110 93.5(2) . . . . ? C93 N7 C89 C88 -19.1(3) . . . . ? C93 N7 C89 C90 156.2(2) . . . . ? C93 C94 C95 C96 0.2(5) . . . . ? C93 C94 C99 C100 -109.5(3) . . . . ? C93 C94 C99 C101 125.4(3) . . . . ? C93 C98 C102 C103 -147.6(3) . . . . ? C93 C98 C102 C104 89.0(3) . . . . ? C94 C93 C98 C97 -2.0(4) . . . . ? C94 C93 C98 C102 178.3(2) . . . . ? C94 C95 C96 C97 -0.6(5) . . . . ? C95 C94 C99 C100 68.6(3) . . . . ? C95 C94 C99 C101 -56.5(4) . . . . ? C95 C96 C97 C98 -0.3(4) . . . . ? C96 C97 C98 C93 1.6(4) . . . . ? C96 C97 C98 C102 -178.8(2) . . . . ? C97 C98 C102 C103 32.8(4) . . . . ? C97 C98 C102 C104 -90.6(3) . . . . ? C98 C93 C94 C95 1.2(4) . . . . ? C98 C93 C94 C99 179.3(2) . . . . ? C99 C94 C95 C96 -178.0(3) . . . . ? C105 N8 C91 C90 -179.8(2) . . . . ? C105 N8 C91 C92 -5.1(3) . . . . ? C105 C106 C107 C108 0.3(4) . . . . ? C105 C106 C111 C112 -138.9(2) . . . . ? C105 C106 C111 C113 98.0(2) . . . . ? C105 C110 C114 C115 120.6(3) . . . . ? C105 C110 C114 C116 -116.2(3) . . . . ? C106 C105 C110 C109 4.3(3) . . . . ? C106 C105 C110 C114 -175.6(2) . . . . ? C106 C107 C108 C109 1.8(4) . . . . ? C107 C106 C111 C112 43.0(3) . . . . ? C107 C106 C111 C113 -80.1(3) . . . . ? C107 C108 C109 C110 -0.8(5) . . . . ? C108 C109 C110 C105 -2.2(4) . . . . ? C108 C109 C110 C114 177.7(3) . . . . ? C109 C110 C114 C115 -59.4(3) . . . . ? C109 C110 C114 C116 63.9(4) . . . . ? C110 C105 C106 C107 -3.4(3) . . . . ? C110 C105 C106 C111 178.5(2) . . . . ? C111 C106 C107 C108 178.5(2) . . . . ? C6 N1 C2 C1 -11.4(6) . . . . ? C6 N1 C2 C3 166.5(5) . . . . ? C6 C7 C8 C9 2.7(17) . . . . ? C6 C7 C12 C13 -148.5(12) . . . . ? C6 C7 C12 C14 87.6(14) . . . . ? C6 C11 C15 C16 -126.9(15) . . . . ? C6 C11 C15 C17 111.3(16) . . . . ? C7 C6 C11 C10 1(2) . . . . ? C7 C6 C11 C15 -174.1(14) . . . . ? C7 C8 C9 C10 -0.2(15) . . . . ? C8 C7 C12 C13 39.3(13) . . . . ? C8 C7 C12 C14 -84.6(12) . . . . ? C8 C9 C10 C11 -1.8(15) . . . . ? C9 C10 C11 C6 1.2(19) . . . . ? C9 C10 C11 C15 176.9(10) . . . . ? C10 C11 C15 C16 57.7(16) . . . . ? C10 C11 C15 C17 -64.2(16) . . . . ? C11 C6 C7 C8 -3(2) . . . . ? C11 C6 C7 C12 -175.7(13) . . . . ? C12 C7 C8 C9 175.3(9) . . . . ? C18 N2 C4 C3 -159.9(5) . . . . ? C18 N2 C4 C5 17.0(5) . . . . ? C18 C19 C20 C21 2.0(16) . . . . ? C18 C19 C24 C25 -119.3(13) . . . . ? C18 C19 C24 C26 119.6(13) . . . . ? C18 C23 C27 C28 -101.1(13) . . . . ? C18 C23 C27 C29 135.0(11) . . . . ? C19 C18 C23 C22 2(2) . . . . ? C19 C18 C23 C27 -178.5(12) . . . . ? C19 C20 C21 C22 -1.6(12) . . . . ? C20 C19 C24 C25 61.0(11) . . . . ? C20 C19 C24 C26 -60.1(10) . . . . ? C20 C21 C22 C23 1.2(12) . . . . ? C21 C22 C23 C18 -1.2(15) . . . . ? C21 C22 C23 C27 178.9(7) . . . . ? C22 C23 C27 C28 78.9(10) . . . . ? C22 C23 C27 C29 -45.1(9) . . . . ? C23 C18 C19 C20 -2(2) . . . . ? C23 C18 C19 C24 178.3(12) . . . . ? C24 C19 C20 C21 -178.2(8) . . . . ? C70 C65 C66 C67 -176.4(4) . . . . ? C6A N1 C2 C1 -1.7(7) . . . . ? C6A N1 C2 C3 176.2(7) . . . . ? C6A C7A C8A C9A -3(2) . . . . ? C6A C7A C12A C13A -143.9(17) . . . . ? C6A C7A C12A C14A 91(2) . . . . ? C6A C11A C15A C16A -123(2) . . . . ? C6A C11A C15A C17A 116(2) . . . . ? C7A C6A C11A C10A 3(3) . . . . ? C7A C6A C11A C15A 177.3(19) . . . . ? C7A C8A C9A C10A 2(2) . . . . ? C8A C7A C12A C13A 37.7(19) . . . . ? C8A C7A C12A C14A -87.3(17) . . . . ? C8A C9A C10A C11A 2(2) . . . . ? C9A C10A C11A C6A -4(3) . . . . ? C9A C10A C11A C15A -178.9(14) . . . . ? C10A C11A C15A C16A 51(2) . . . . ? C10A C11A C15A C17A -70(2) . . . . ? C11A C6A C7A C8A 0(3) . . . . ? C11A C6A C7A C12A -178.3(18) . . . . ? C12A C7A C8A C9A 175.6(13) . . . . ? C18A N2 C4 C3 -166.6(7) . . . . ? C18A N2 C4 C5 10.3(7) . . . . ? C18A C19A C20A C21A -1(3) . . . . ? C18A C19A C24A C25A -96(2) . . . . ? C18A C19A C24A C26A 136(2) . . . . ? C18A C23A C27A C28A -122(2) . . . . ? C18A C23A C27A C29A 119(2) . . . . ? C19A C18A C23A C22A 3(4) . . . . ? C19A C18A C23A C27A -170(2) . . . . ? C19A C20A C21A C22A 1(2) . . . . ? C20A C19A C24A C25A 83.9(16) . . . . ? C20A C19A C24A C26A -44.7(17) . . . . ? C20A C21A C22A C23A 1(2) . . . . ? C21A C22A C23A C18A -3(3) . . . . ? C21A C22A C23A C27A 170.7(14) . . . . ? C22A C23A C27A C28A 64.8(18) . . . . ? C22A C23A C27A C29A -54.1(17) . . . . ? C23A C18A C19A C20A -1(4) . . . . ? C23A C18A C19A C24A 178.0(19) . . . . ? C24A C19A C20A C21A 179.9(12) . . . . ? C70A C65 C66 C67 -171.3(9) . . . . ? C122 C121 C120 C119 0.0 . . . . ? C121 C122 C117 C118 0.0 . . . . ? C121 C120 C119 C118 0.0 . . . . ? C120 C119 C118 C117 0.0 . . . . ? C119 C118 C117 C122 0.0 . . . . ? C117 C122 C121 C120 0.0 . . . . ? C123 C128 C127 C126 0.0 . . . . ? C128 C123 C124 C125 0.0 . . . . ? C128 C127 C126 C125 0.0 . . . . ? C127 C126 C125 C124 0.0 . . . . ? C126 C125 C124 C123 0.0 . . . . ? C124 C123 C128 C127 0.0 . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0006 1.0020 -0.0009 -0.0170 0.0290 -0.0752 -0.0006 -1.0020 0.0009 0.0170 -0.0290 0.0752 9.5955 7.4714 -13.4939 -0.3720 0.8954 -0.2447 12.5219 -6.5533 0.3240 -0.7115 -0.2946 0.6379 8.8709 4.4468 7.7168 -0.8677 -0.3604 -0.3422 -9.3906 10.1600 4.0779 0.3237 0.1334 -0.9367 -12.6149 -6.7827 0.2524 0.9273 -0.1218 0.3539 -1.9962 1.0031 -0.0010 0.1127 0.0430 -0.0993 1.4068 -5.0167 -14.9321 0.4118 0.6714 0.6161 0.9996 2.0034 -0.0018 -0.0988 0.0510 -0.1384 13.1646 7.6900 -4.9305 -0.8474 0.4030 -0.3458 -2.2058 -0.1158 16.6474 -0.3210 -0.9090 -0.2658 -13.7491 -4.3784 14.3188 0.5663 -0.8227 -0.0498 12.6564 6.7415 -0.2693 -0.9288 0.1213 -0.3501