#------------------------------------------------------------------------------ #$Date: 2023-01-29 03:29:46 +0200 (Sun, 29 Jan 2023) $ #$Revision: 280658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159125.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_7159125 loop_ _publ_author_name 'Larin, Astrid' 'Pfrunder, Michael' 'Mullen, Kathleen' 'Wiedbrauk, Sandra' 'Boase, Nathan' 'Fairfull-Smith, Kathryn' _publ_section_title ; Synergistic or Antagonistic Antioxidant Combinations - A Case Study Exploring Flavonoid-Nitroxide Hybrids ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D2OB02101C _journal_year 2023 _chemical_formula_moiety 'C34 H34 N2 O6' _chemical_formula_sum 'C34 H34 N2 O6' _chemical_formula_weight 566.63 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2022-06-02 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2022-12-12 deposited with the CCDC. 2023-01-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.30(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6810(17) _cell_length_b 20.795(4) _cell_length_c 17.362(4) _cell_measurement_reflns_used 949 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.126 _cell_measurement_theta_min 1.173 _cell_volume 3133.4(11) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'AS QEGUI' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.947 _diffrn_measured_fraction_theta_max 0.947 _diffrn_measurement_device_type 'Dectris Eiger 16M' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.7108 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_unetI/netI 0.0494 _diffrn_reflns_Laue_measured_fraction_full 0.947 _diffrn_reflns_Laue_measured_fraction_max 0.947 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 34216 _diffrn_reflns_point_group_measured_fraction_full 0.940 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.126 _diffrn_reflns_theta_min 1.173 _diffrn_source 'MX2 Beamline Australian Synchrotron' _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_T_max 'Value not reported by XDS' _exptl_absorpt_correction_T_min 'Value not reported by XDS' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.590 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.058 _refine_ls_abs_structure_details ; Flack x determined using 3841 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.2(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 768 _refine_ls_number_reflns 10534 _refine_ls_number_restraints 44 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0801 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1788P)^2^+0.1390P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2142 _refine_ls_wR_factor_ref 0.2280 _reflns_Friedel_coverage 0.928 _reflns_Friedel_fraction_full 0.933 _reflns_Friedel_fraction_max 0.934 _reflns_number_gt 9046 _reflns_number_total 10534 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ob02101c2.cif _cod_data_source_block 9 _cod_database_code 7159125 _shelx_shelxl_version_number 2019/2 _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. ; _shelx_estimated_absorpt_t_max 0.996 _shelx_estimated_absorpt_t_min 0.996 _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, All O(H) groups 2. Restrained distances C59-C66A \\sim C59-C66B with sigma of 0.02 C67A-C66B \\sim C67B-C66B with sigma of 0.02 C59-C67A \\sim C59-C67B with sigma of 0.02 C45A-C52A \\sim C45B-C52B with sigma of 0.04 C50B-C51A \\sim C50B-C51B with sigma of 0.02 C50B-C49A \\sim C50B-C49B with sigma of 0.02 N3A-C45A \\sim N3B-C45B with sigma of 0.04 C51A-C46A \\sim C51B-C46B with sigma of 0.02 C46A-C47A \\sim C46B-C47B with sigma of 0.02 C47A-C44A \\sim C47B-C44B with sigma of 0.04 C46A-C45A \\sim C46B-C45B with sigma of 0.02 C48A-C44A \\sim C48B-C44B with sigma of 0.04 C46A-C48A \\sim C46B-C48B with sigma of 0.04 N3A-O10A \\sim N3B-O10B with sigma of 0.02 N3A-C54A \\sim N3B-C54B with sigma of 0.04 N3A-C47A \\sim N3B-C47B with sigma of 0.02 N3A-C53A \\sim N3B-C53B with sigma of 0.04 N3A-C44A \\sim N3B-C44B with sigma of 0.02 C49A-C45A \\sim C49B-C45B with sigma of 0.04 O10A-C47A \\sim O10B-C47B with sigma of 0.04 C49A-C48A \\sim C49B-C48B with sigma of 0.02 C54A-C47A \\sim C54B-C47B with sigma of 0.02 C55A-C47A \\sim C55B-C47B with sigma of 0.02 C46A-C44A \\sim C46B-C44B with sigma of 0.04 N3A-C55A \\sim N3B-C55B with sigma of 0.04 N3A-C52A \\sim N3B-C52B with sigma of 0.04 C45A-C48A \\sim C45B-C48B with sigma of 0.02 C45A-C44A \\sim C45B-C44B with sigma of 0.02 C52A-C44A \\sim C52B-C44B with sigma of 0.02 C54A-C55A \\sim C54B-C55B with sigma of 0.04 C44A-C53A \\sim C44B-C53B with sigma of 0.02 O10A-C44A \\sim O10B-C44B with sigma of 0.04 C47A-C45A \\sim C47B-C45B with sigma of 0.04 C50B-C46A \\sim C50B-C46B with sigma of 0.04 C50B-C48A \\sim C50B-C48B with sigma of 0.04 C45A-C53A \\sim C45B-C53B with sigma of 0.04 C51A-C47A \\sim C51B-C47B with sigma of 0.04 C51A-C45A \\sim C51B-C45B with sigma of 0.04 C52A-C53A \\sim C52B-C53B with sigma of 0.04 C46A-N3A \\sim C46B-N3B with sigma of 0.04 C46A-C54A \\sim C46B-C54B with sigma of 0.04 C46A-C55A \\sim C46B-C55B with sigma of 0.04 C13-C21A \\sim C13-C21B with sigma of 0.02 C13-C20A \\sim C13-C20B with sigma of 0.02 3. Others Sof(C48B)=Sof(H48B)=Sof(C46B)=Sof(C51B)=Sof(H51B)=Sof(C49B)=Sof(H49B)= Sof(C45B)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C52B)=Sof(H52D)= Sof(H52E)=Sof(H52F)=Sof(N3B)=Sof(O10B)=Sof(C44B)=Sof(C47B)=Sof(C54B)=Sof(H54D)= Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1) Sof(C51A)=Sof(H51A)=Sof(C46A)=Sof(N3A)=Sof(C49A)=Sof(H49A)=Sof(C54A)= Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(O10A)=Sof(C55A)=Sof(H55A)=Sof(H55B)= Sof(H55C)=Sof(C47A)=Sof(C45A)=Sof(C48A)=Sof(H48A)=Sof(C52A)=Sof(H52A)= Sof(H52B)=Sof(H52C)=Sof(C44A)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1) Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=Sof(H21E)= Sof(H21F)=1-FVAR(2) Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20A)=Sof(H20B)= Sof(H20C)=FVAR(2) Fixed Sof: C66A(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67A(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C66B(0.5) H66D(0.5) H66E(0.5) H66F(0.5) C67B(0.5) H67D(0.5) H67E(0.5) H67F(0.5) 4.a Aromatic/amide H refined with riding coordinates: C29(H29), C60(H60), C26(H26), C27(H27), C16(H16), C51A(H51A), C62(H62), C6(H6), C14(H14), C7(H7), C8(H8), C17(H17), C49A(H49A), C41(H41), C42(H42), C40(H40), C63(H63), C48A(H48A), C48B(H48B), C51B(H51B), C49B(H49B) 4.b Idealised Me refined as rotating group: C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C64(H64A,H64B, H64C), C54A(H54A,H54B,H54C), C30(H30A,H30B,H30C), C21A(H21A,H21B,H21C), C18(H18A,H18B,H18C), C65(H65A,H65B,H65C), C55A(H55A,H55B,H55C), C31(H31A,H31B, H31C), C52A(H52A,H52B,H52C), C20A(H20A,H20B,H20C), C66A(H66A,H66B,H66C), C67A(H67A,H67B,H67C), C53A(H53A,H53B,H53C), C66B(H66D,H66E,H66F), C67B(H67D, H67E,H67F), C53B(H53D,H53E,H53F), C52B(H52D,H52E,H52F), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F), C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F) 4.c Idealised tetrahedral OH refined as rotating group: O3(H3), O9(H9) ; _shelx_res_file ; TITL p21_a.res in P2(1) p21.res created by SHELXL-2019/2 at 11:18:41 on 02-Jun-2022 REM Old TITL p21 in P2(1) REM SHELXT solution in P2(1): R1 0.185, Rweak 0.043, Alpha 0.009 REM 1.542 for 12 systematic absences, Orientation as input REM Flack x = 0.242 ( 0.315 ) from 4369 Parsons' quotients REM Formula found by SHELXT: C63 N7 O12 CELL 0.7108 8.681 20.795 17.362 90 91.303 90 ZERR 4 0.0017 0.0042 0.0035 0 0.03 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 136 136 8 24 SADI C59 C66A C59 C66B SADI C67A C66B C67B C66B SADI C59 C67A C59 C67B SADI 0.04 C45A C52A C45B C52B SADI C50B C51A C50B C51B SADI C50B C49A C50B C49B SADI 0.04 N3A C45A N3B C45B SADI C51A C46A C51B C46B SADI C46A C47A C46B C47B SADI 0.04 C47A C44A C47B C44B SADI C46A C45A C46B C45B SADI 0.04 C48A C44A C48B C44B SADI 0.04 C46A C48A C46B C48B SADI N3A O10A N3B O10B SADI 0.04 N3A C54A N3B C54B SADI N3A C47A N3B C47B SADI 0.04 N3A C53A N3B C53B SADI N3A C44A N3B C44B SADI 0.04 C49A C45A C49B C45B SADI 0.04 O10A C47A O10B C47B SADI C49A C48A C49B C48B SADI C54A C47A C54B C47B SADI C55A C47A C55B C47B SADI 0.04 C46A C44A C46B C44B SADI 0.04 N3A C55A N3B C55B SADI 0.04 N3A C52A N3B C52B SADI C45A C48A C45B C48B SADI C45A C44A C45B C44B SADI C52A C44A C52B C44B SADI 0.04 C54A C55A C54B C55B SADI C44A C53A C44B C53B SADI 0.04 O10A C44A O10B C44B SADI 0.04 C47A C45A C47B C45B SADI 0.04 C50B C46A C50B C46B SADI 0.04 C50B C48A C50B C48B SADI 0.04 C45A C53A C45B C53B SADI 0.04 C51A C47A C51B C47B SADI 0.04 C51A C45A C51B C45B SADI 0.04 C52A C53A C52B C53B SADI 0.04 C46A N3A C46B N3B SADI 0.04 C46A C54A C46B C54B SADI 0.04 C46A C55A C46B C55B SADI C13 C21A C13 C21B SADI C13 C20A C13 C20B L.S. 10 PLAN 10 SIZE 0.05 0.05 0.05 TEMP -173.15 CONF BOND LIST 4 MORE -1 BOND $H fmap 2 acta 50 SHEL 100 0.837 OMIT -2 1 2 REM REM REM WGHT 0.178800 0.139000 FVAR 0.87855 0.56921 0.61512 O6 4 0.130272 0.517672 0.195092 11.00000 0.04671 0.07707 = 0.09415 -0.00414 0.00519 0.00910 O2 4 0.305594 0.596239 0.307999 11.00000 0.05504 0.10153 = 0.07979 -0.01254 -0.00503 0.00461 O1 4 0.509192 0.655707 0.112502 11.00000 0.06336 0.04915 = 0.09048 0.00352 -0.01130 0.00463 O7 4 1.026565 0.696303 0.299604 11.00000 0.05652 0.05386 = 0.09739 0.00768 0.00629 0.00321 O12 4 0.634425 0.546125 0.300304 11.00000 0.05065 0.07963 = 0.08458 -0.00521 -0.00669 -0.00080 O8 4 0.800515 0.567893 0.158790 11.00000 0.05704 0.08043 = 0.06910 -0.00261 -0.00304 0.01666 O5 4 0.854161 0.270861 0.115419 11.00000 0.06277 0.07420 = 0.10531 -0.01827 0.00626 0.01686 O3 4 0.448181 0.686788 0.382304 11.00000 0.07464 0.13668 = 0.10476 -0.04308 -0.01020 -0.01160 AFIX 147 H3 2 0.378686 0.659325 0.374300 11.00000 -1.50000 AFIX 0 C61 1 0.842462 0.506492 0.374792 11.00000 0.06350 0.05507 = 0.06003 -0.00221 -0.00053 -0.00137 C2 1 0.357546 0.578063 0.177784 11.00000 0.04792 0.05623 = 0.07834 -0.00158 -0.00864 0.00806 C68 1 0.769900 0.551895 0.319459 11.00000 0.05478 0.06057 = 0.06485 -0.00455 -0.00417 0.00617 C29 1 0.507498 0.449265 0.162948 11.00000 0.04206 0.05363 = 0.06179 0.00218 -0.00018 0.00074 AFIX 43 H29 2 0.570467 0.486479 0.167718 11.00000 -1.20000 AFIX 0 C36 1 0.863941 0.604582 0.285108 11.00000 0.05071 0.05758 = 0.06586 0.00062 -0.00136 0.01172 C9 1 0.537210 0.689116 0.179233 11.00000 0.05716 0.05495 = 0.08994 -0.00330 -0.01643 0.01104 C23 1 0.481190 0.334213 0.142765 11.00000 0.05066 0.05413 = 0.06319 0.00068 0.00353 -0.00135 C60 1 1.002517 0.498549 0.380819 11.00000 0.06289 0.05140 = 0.07453 -0.00027 -0.00975 0.00377 AFIX 43 H60 2 1.069723 0.522544 0.349343 11.00000 -1.20000 AFIX 0 O9 4 0.929922 0.619266 0.042489 11.00000 0.08090 0.14378 = 0.07523 0.01942 0.01189 0.01649 AFIX 147 H9 2 0.884656 0.590585 0.067443 11.00000 -1.50000 AFIX 0 C3 1 0.371296 0.613923 0.248012 11.00000 0.04893 0.07026 = 0.07922 -0.00725 -0.00850 0.01113 C24 1 0.572671 0.389171 0.150596 11.00000 0.04348 0.05381 = 0.05755 0.00118 0.00095 -0.00204 C37 1 0.872150 0.606823 0.201770 11.00000 0.05099 0.06466 = 0.07787 0.00634 -0.00114 0.01974 C1 1 0.425686 0.600656 0.112677 11.00000 0.04929 0.05055 = 0.08292 0.00186 -0.00782 0.00860 C26 1 0.322186 0.338075 0.147972 11.00000 0.05435 0.06640 = 0.08036 -0.00580 0.00323 -0.00827 AFIX 43 H26 2 0.259360 0.300829 0.143067 11.00000 -1.20000 AFIX 0 N2 3 0.732310 0.304500 0.126187 11.00000 0.05296 0.05899 = 0.08121 -0.00929 0.00345 0.00792 C4 1 0.470293 0.670097 0.246412 11.00000 0.05451 0.06352 = 0.09393 -0.00815 -0.01770 0.01343 C27 1 0.257696 0.398504 0.160653 11.00000 0.04341 0.07117 = 0.08597 -0.00652 0.00187 -0.00437 AFIX 43 H27 2 0.149006 0.402106 0.164267 11.00000 -1.20000 AFIX 0 C22 1 0.576161 0.275860 0.126374 11.00000 0.06201 0.05400 = 0.08113 -0.00648 0.00604 -0.00118 C34 1 0.267925 0.515861 0.179788 11.00000 0.04229 0.06665 = 0.07074 0.00179 -0.00496 0.00787 C35 1 0.939696 0.648550 0.329906 11.00000 0.04916 0.05232 = 0.08381 0.00196 0.00271 0.00733 C50B 1 0.942580 0.650846 0.414418 11.00000 0.06157 0.05467 = 0.07179 -0.00751 -0.00052 0.00240 C32 1 0.818421 0.409521 0.080082 11.00000 0.05680 0.08364 = 0.08492 0.01371 0.01393 0.00400 AFIX 137 H32A 2 0.917285 0.389116 0.069103 11.00000 -1.50000 H32B 2 0.835966 0.454297 0.095549 11.00000 -1.50000 H32C 2 0.751746 0.408361 0.033790 11.00000 -1.50000 AFIX 0 C28 1 0.347736 0.453792 0.168193 11.00000 0.04145 0.06045 = 0.06904 0.00201 0.00069 0.00199 C15 1 0.424339 0.570584 0.036199 11.00000 0.05755 0.05054 = 0.07922 0.00568 -0.00168 0.00640 C5 1 0.506088 0.705642 0.314424 11.00000 0.06223 0.08306 = 0.09608 -0.01991 -0.01267 0.00678 C16 1 0.550081 0.578294 -0.010289 11.00000 0.06411 0.05267 = 0.09741 0.00326 0.00214 -0.00337 AFIX 43 H16 2 0.634410 0.603692 0.007749 11.00000 -1.20000 AFIX 0 PART 1 C51A 1 0.810625 0.646331 0.457656 21.00000 0.06798 AFIX 43 H51A 2 0.712001 0.640443 0.433866 21.00000 -1.20000 AFIX 0 PART 0 C62 1 0.742219 0.471410 0.421025 11.00000 0.07230 0.07200 = 0.08564 -0.00083 0.00721 -0.00702 AFIX 43 H62 2 0.633974 0.477127 0.415393 11.00000 -1.20000 AFIX 0 C39 1 0.994579 0.661085 0.091087 11.00000 0.06215 0.10834 = 0.10172 0.03223 0.01378 0.01810 C6 1 0.604510 0.758341 0.310133 11.00000 0.07406 0.07872 = 0.12144 -0.02584 -0.02635 0.01337 AFIX 43 H6 2 0.628712 0.782459 0.355276 11.00000 -1.20000 AFIX 0 C14 1 0.298329 0.533854 0.010010 11.00000 0.05421 0.05817 = 0.07550 0.00559 -0.00529 0.00748 AFIX 43 H14 2 0.209566 0.529199 0.040531 11.00000 -1.20000 AFIX 0 C7 1 0.665876 0.775461 0.242307 11.00000 0.07343 0.06233 = 0.12129 -0.01173 -0.02355 0.01029 AFIX 43 H7 2 0.732428 0.811689 0.240975 11.00000 -1.20000 AFIX 0 PART 1 C46A 1 0.828664 0.650782 0.537329 21.00000 0.08145 PART 0 C57 1 1.058966 0.455084 0.433539 11.00000 0.08051 0.05585 = 0.08169 0.00058 -0.00834 0.00714 C19 1 0.179247 0.395652 -0.058924 11.00000 0.07414 0.08057 = 0.09125 -0.01152 0.00656 -0.02009 AFIX 137 H19A 2 0.282358 0.376518 -0.055694 11.00000 -1.50000 H19B 2 0.110021 0.367207 -0.088484 11.00000 -1.50000 H19C 2 0.139914 0.401357 -0.006904 11.00000 -1.50000 AFIX 0 C8 1 0.634991 0.741840 0.174186 11.00000 0.07219 0.05012 = 0.11020 0.00434 -0.02301 0.00562 AFIX 43 H8 2 0.678534 0.754321 0.126756 11.00000 -1.20000 AFIX 0 C12 1 0.433437 0.512207 -0.106760 11.00000 0.07490 0.06030 = 0.08570 0.00070 0.01227 -0.00925 C38 1 0.971038 0.656529 0.171920 11.00000 0.05735 0.07478 = 0.07757 0.01752 0.00552 0.01838 C17 1 0.556876 0.550030 -0.082586 11.00000 0.08008 0.06028 = 0.09697 -0.00297 0.01418 -0.01261 AFIX 43 H17 2 0.643158 0.556388 -0.114404 11.00000 -1.20000 AFIX 0 O4 4 0.189792 0.420663 -0.226980 11.00000 0.12287 0.12157 = 0.11254 -0.04691 0.01450 -0.02542 C11 1 0.306163 0.504645 -0.061047 11.00000 0.05804 0.06050 = 0.07920 0.00043 0.00041 0.00193 C58 1 0.957855 0.420454 0.479346 11.00000 0.10582 0.05561 = 0.08447 0.00955 -0.00027 0.00819 C33 1 0.829089 0.383674 0.221277 11.00000 0.04912 0.06628 = 0.08014 -0.00873 -0.00865 0.00685 AFIX 137 H33A 2 0.768223 0.366536 0.263469 11.00000 -1.50000 H33B 2 0.846949 0.429729 0.229451 11.00000 -1.50000 H33C 2 0.928222 0.361204 0.219914 11.00000 -1.50000 AFIX 0 C43 1 1.041046 0.699381 0.220615 11.00000 0.05654 0.06502 = 0.10759 0.02995 0.01393 0.01371 C25 1 0.741462 0.373607 0.144768 11.00000 0.04367 0.05499 = 0.07160 0.00055 0.00318 0.00576 N4 3 1.203343 0.387434 0.509623 11.00000 0.11956 0.09081 = 0.11164 0.03080 -0.00949 0.03483 O11 4 1.319808 0.358668 0.538778 11.00000 0.13690 0.16047 = 0.15344 0.06208 0.00215 0.06917 N1 3 0.257301 0.452008 -0.175049 11.00000 0.08961 0.09242 = 0.08410 -0.01349 0.01001 -0.01757 PART 1 N3A 3 0.788515 0.651179 0.664090 21.00000 0.09302 C49A 1 1.088620 0.665035 0.447678 21.00000 0.07689 AFIX 43 H49A 2 1.175444 0.672397 0.416531 21.00000 -1.20000 AFIX 0 PART 0 C13 1 0.414477 0.477627 -0.181793 11.00000 0.09808 0.08802 = 0.09418 -0.01481 0.02581 -0.02433 C41 1 1.152793 0.754402 0.115662 11.00000 0.07110 0.10218 = 0.13628 0.05208 0.02171 0.01142 AFIX 43 H41 2 1.213285 0.788545 0.096168 11.00000 -1.20000 AFIX 0 C64 1 1.314850 0.494273 0.484756 11.00000 0.07870 0.10631 = 0.12271 0.00756 -0.03567 0.01439 AFIX 137 H64A 2 1.259730 0.511913 0.528632 11.00000 -1.50000 H64B 2 1.326528 0.527756 0.445599 11.00000 -1.50000 H64C 2 1.416830 0.479251 0.502155 11.00000 -1.50000 AFIX 0 C42 1 1.134627 0.750280 0.195689 11.00000 0.06416 0.07698 = 0.13390 0.03725 0.01635 0.00624 AFIX 43 H42 2 1.182171 0.779783 0.230588 11.00000 -1.20000 AFIX 0 C59 1 1.047426 0.376946 0.533987 11.00000 0.14873 0.10024 = 0.12130 0.05242 0.03689 0.05535 C10 1 0.187689 0.460536 -0.098732 11.00000 0.06051 0.08990 = 0.07527 -0.00749 0.00266 -0.00009 PART 1 C54A 1 0.591608 0.709279 0.584519 21.00000 0.13363 AFIX 137 H54A 2 0.643862 0.747861 0.604305 21.00000 -1.50000 H54B 2 0.499060 0.701220 0.614333 21.00000 -1.50000 H54C 2 0.562289 0.715717 0.530225 21.00000 -1.50000 AFIX 0 PART 0 C30 1 0.538485 0.246909 0.047641 11.00000 0.07493 0.07938 = 0.11016 -0.03752 -0.00001 -0.00154 AFIX 137 H30A 2 0.552115 0.279621 0.007739 11.00000 -1.50000 H30B 2 0.431482 0.231856 0.046203 11.00000 -1.50000 H30C 2 0.607604 0.210615 0.038297 11.00000 -1.50000 AFIX 0 PART 1 C21A 1 0.538129 0.417129 -0.175836 31.00000 0.08558 AFIX 137 H21A 2 0.643565 0.433999 -0.174529 31.00000 -1.50000 H21B 2 0.523825 0.389019 -0.220736 31.00000 -1.50000 H21C 2 0.520197 0.392555 -0.128718 31.00000 -1.50000 AFIX 0 PART 0 C18 1 0.026907 0.490540 -0.106381 11.00000 0.07044 0.11763 = 0.09464 -0.02296 -0.01850 0.01005 AFIX 137 H18A 2 -0.016037 0.496029 -0.055081 11.00000 -1.50000 H18B 2 -0.040346 0.462258 -0.137287 11.00000 -1.50000 H18C 2 0.034244 0.532526 -0.131668 11.00000 -1.50000 AFIX 0 C65 1 1.305507 0.410868 0.380230 11.00000 0.08308 0.08717 = 0.12152 0.00890 0.00617 0.02103 AFIX 137 H65A 2 1.404132 0.391890 0.396807 11.00000 -1.50000 H65B 2 1.323987 0.445551 0.343357 11.00000 -1.50000 H65C 2 1.240789 0.377769 0.355665 11.00000 -1.50000 AFIX 0 PART 1 O10A 4 0.724467 0.642693 0.730019 21.00000 0.13812 C55A 1 0.614982 0.590347 0.589670 21.00000 0.14878 AFIX 137 H55A 2 0.547975 0.587419 0.634205 21.00000 -1.50000 H55B 2 0.689527 0.554956 0.591344 21.00000 -1.50000 H55C 2 0.552366 0.587530 0.542107 21.00000 -1.50000 AFIX 0 PART 0 C40 1 1.086732 0.711025 0.063289 11.00000 0.07879 0.13410 = 0.10393 0.05257 0.02469 0.02504 AFIX 43 H40 2 1.103849 0.715225 0.009674 11.00000 -1.20000 AFIX 0 PART 1 C47A 1 0.698340 0.652606 0.591717 21.00000 0.10877 C45A 1 0.971398 0.660806 0.569031 21.00000 0.07356 PART 0 C63 1 0.800984 0.428715 0.474531 11.00000 0.09935 0.06690 = 0.09745 0.01485 0.01585 -0.00257 AFIX 43 H63 2 0.734761 0.405518 0.507338 11.00000 -1.20000 AFIX 0 PART 1 C48A 1 1.100801 0.667831 0.526877 21.00000 0.07974 AFIX 43 H48A 2 1.198077 0.674564 0.551742 21.00000 -1.20000 AFIX 0 PART 0 C56 1 1.223675 0.438043 0.450306 11.00000 0.08589 0.08442 = 0.09978 0.01614 -0.01335 0.01601 C31 1 0.569737 0.224779 0.189764 11.00000 0.10262 0.06893 = 0.11697 0.02312 0.01673 0.00999 AFIX 137 H31A 2 0.637132 0.188750 0.176785 11.00000 -1.50000 H31B 2 0.463679 0.209288 0.194140 11.00000 -1.50000 H31C 2 0.604290 0.243614 0.238930 11.00000 -1.50000 AFIX 0 PART 1 C52A 1 0.986023 0.727083 0.690799 21.00000 0.09690 AFIX 137 H52A 2 1.089969 0.741480 0.678238 21.00000 -1.50000 H52B 2 0.977273 0.724032 0.746856 21.00000 -1.50000 H52C 2 0.910243 0.758017 0.670487 21.00000 -1.50000 AFIX 0 C20A 1 0.442854 0.516212 -0.252995 31.00000 0.10190 AFIX 137 H20A 2 0.378774 0.555007 -0.252762 31.00000 -1.50000 H20B 2 0.416584 0.490355 -0.298619 31.00000 -1.50000 H20C 2 0.551760 0.528504 -0.254157 31.00000 -1.50000 AFIX 0 C44A 1 0.956882 0.663627 0.656005 21.00000 0.08361 C66A 1 1.046236 0.405909 0.617975 10.50000 0.11278 AFIX 137 H66A 2 0.943649 0.423111 0.628293 10.50000 -1.50000 H66B 2 1.122556 0.440518 0.622351 10.50000 -1.50000 H66C 2 1.071763 0.372086 0.655442 10.50000 -1.50000 AFIX 0 C67A 1 1.013807 0.310684 0.547661 10.50000 0.09650 AFIX 137 H67A 2 1.051697 0.298606 0.599259 10.50000 -1.50000 H67B 2 1.064508 0.284120 0.509105 10.50000 -1.50000 H67C 2 0.902166 0.303899 0.543996 10.50000 -1.50000 AFIX 0 C53A 1 1.050367 0.611116 0.700521 21.00000 0.11981 AFIX 137 H53A 2 1.013902 0.568450 0.684539 21.00000 -1.50000 H53B 2 1.036175 0.616430 0.755995 21.00000 -1.50000 H53C 2 1.159917 0.615387 0.689075 21.00000 -1.50000 AFIX 0 PART 2 C66B 1 0.995230 0.375341 0.612080 10.50000 0.11660 AFIX 137 H66D 2 1.044919 0.339535 0.639661 10.50000 -1.50000 H66E 2 0.883199 0.369510 0.611894 10.50000 -1.50000 H66F 2 1.022041 0.415887 0.637843 10.50000 -1.50000 AFIX 0 C67B 1 0.984245 0.304347 0.504390 10.50000 0.10545 AFIX 137 H67D 2 1.048139 0.270700 0.528393 10.50000 -1.50000 H67E 2 0.990885 0.301426 0.448227 10.50000 -1.50000 H67F 2 0.876912 0.298633 0.519313 10.50000 -1.50000 AFIX 0 C48B 1 1.070284 0.639454 0.541004 -21.00000 0.06798 AFIX 43 H48B 2 1.163199 0.635666 0.570630 -21.00000 -1.20000 AFIX 0 C46B 1 0.797392 0.652038 0.532185 -21.00000 0.06123 C51B 1 0.800579 0.654080 0.450151 -21.00000 0.05824 AFIX 43 H51B 2 0.707735 0.657577 0.420415 -21.00000 -1.20000 AFIX 0 C49B 1 1.074081 0.641773 0.461976 -21.00000 0.05774 AFIX 43 H49B 2 1.170855 0.636984 0.438156 -21.00000 -1.20000 AFIX 0 C45B 1 0.931161 0.642656 0.576771 -21.00000 0.06253 C53B 1 0.940798 0.566541 0.690874 -21.00000 0.13188 AFIX 137 H53D 2 0.845155 0.541602 0.692631 -21.00000 -1.50000 H53E 2 0.988713 0.568280 0.742488 -21.00000 -1.50000 H53F 2 1.011665 0.545992 0.655273 -21.00000 -1.50000 AFIX 0 C52B 1 0.984120 0.683196 0.710412 -21.00000 0.12896 AFIX 137 H52D 2 1.087628 0.690248 0.690670 -21.00000 -1.50000 H52E 2 0.992157 0.666521 0.763144 -21.00000 -1.50000 H52F 2 0.927524 0.723974 0.710284 -21.00000 -1.50000 AFIX 0 N3B 3 0.729214 0.644589 0.659541 -21.00000 0.07636 O10B 4 0.657834 0.643907 0.723077 -21.00000 0.09872 C44B 1 0.903325 0.637389 0.662096 -21.00000 0.08065 C47B 1 0.661995 0.656564 0.583103 -21.00000 0.06972 C54B 1 0.594608 0.723136 0.580014 -21.00000 0.06764 AFIX 137 H54D 2 0.675184 0.754685 0.592587 -21.00000 -1.50000 H54E 2 0.512005 0.726562 0.617341 -21.00000 -1.50000 H54F 2 0.552708 0.731556 0.528102 -21.00000 -1.50000 AFIX 0 C55B 1 0.551577 0.602787 0.570695 -21.00000 0.07068 AFIX 137 H55D 2 0.510221 0.604301 0.517732 -21.00000 -1.50000 H55E 2 0.466955 0.606828 0.606791 -21.00000 -1.50000 H55F 2 0.604707 0.561753 0.579373 -21.00000 -1.50000 AFIX 0 C20B 1 0.383383 0.532772 -0.247290 -31.00000 0.09798 AFIX 137 H20D 2 0.296073 0.559586 -0.232476 -31.00000 -1.50000 H20E 2 0.359945 0.512168 -0.296951 -31.00000 -1.50000 H20F 2 0.475473 0.559655 -0.251748 -31.00000 -1.50000 AFIX 0 C21B 1 0.524352 0.426182 -0.202578 -31.00000 0.07712 AFIX 137 H21D 2 0.629981 0.442503 -0.197381 -31.00000 -1.50000 H21E 2 0.504092 0.412730 -0.255948 -31.00000 -1.50000 H21F 2 0.511577 0.389322 -0.168136 -31.00000 -1.50000 AFIX 0 HKLF 4 REM p21_a.res in P2(1) REM wR2 = 0.2280, GooF = S = 1.037, Restrained GooF = 1.054 for all data REM R1 = 0.0801 for 9046 Fo > 4sig(Fo) and 0.0879 for all 10534 data REM 768 parameters refined using 44 restraints END WGHT 0.1788 0.1390 REM Highest difference peak 0.590, deepest hole -0.468, 1-sigma level 0.058 Q1 1 0.8221 0.6761 0.8824 11.00000 0.05 0.59 Q2 1 0.6145 0.3317 0.5788 11.00000 0.05 0.36 Q3 1 0.0968 0.6402 -0.1091 11.00000 0.05 0.28 Q4 1 0.5610 0.6526 0.5963 11.00000 0.05 0.26 Q5 1 0.9697 0.5965 0.7032 11.00000 0.05 0.23 Q6 1 0.7984 0.3754 0.5443 11.00000 0.05 0.22 Q7 1 0.4920 0.4434 -0.2236 11.00000 0.05 0.21 Q8 1 0.6513 0.5872 0.0536 11.00000 0.05 0.20 Q9 1 0.7369 0.6092 0.5974 11.00000 0.05 0.19 Q10 1 0.1363 0.4167 0.2176 11.00000 0.05 0.19 ; _shelx_res_checksum 88104 _shelx_hkl_file ; 0 1 0 0.69 0.14 0 -1 0 0.77 0.14 0 3 0 1.15 0.40 0 3 0 1.13 0.46 0 -3 0 1.13 0.42 0 -3 0 0.87 0.42 0 5 0 -0.28 0.54 0 5 0 -0.48 0.63 0 -5 0 0.32 0.61 0 -5 0 0.38 0.52 0 7 0 -0.14 0.69 0 7 0 -0.61 0.54 0 -7 0 0.00 0.52 0 -7 0 0.18 0.65 0 8 0 4598.91 230.04 0 8 0 4339.11 217.35 0 -8 0 4376.79 219.14 0 -8 0 4380.76 219.14 0 9 0 0.26 0.95 0 9 0 1.73 0.65 0 -9 0 -0.10 0.81 0 -9 0 0.16 0.52 0 13 0 0.14 1.29 0 13 0 0.59 0.67 0 -13 0 -0.12 1.05 0 -13 0 0.85 0.61 0 14 0 313.53 16.80 0 -14 0 320.48 16.92 0 15 0 0.18 1.37 0 15 0 -0.18 0.63 0 -15 0 0.52 0.73 0 -15 0 0.24 0.89 0 16 0 259.00 13.62 0 16 0 261.97 14.48 0 -16 0 271.69 14.28 0 -16 0 266.53 14.44 0 17 0 0.28 0.71 0 17 0 -0.14 1.65 0 -17 0 0.10 0.79 0 -17 0 0.52 1.43 0 18 0 114.65 7.54 0 18 0 134.71 7.48 0 -18 0 136.86 8.49 0 -18 0 137.51 7.65 0 19 0 1.07 2.30 0 19 0 -0.38 0.75 0 -19 0 -0.44 0.75 0 -19 0 -1.03 3.01 0 20 0 193.16 10.49 0 20 0 195.26 12.26 0 -20 0 194.37 10.51 0 21 0 1.69 0.97 0 21 0 3.81 3.61 0 -21 0 -0.48 0.79 0 -21 0 1.09 5.51 0 22 0 146.02 8.27 0 -22 0 144.65 8.07 0 23 0 0.89 3.37 0 23 0 0.77 1.09 0 -23 0 -0.73 0.87 0 -23 0 1.63 5.39 0 24 0 4.18 2.99 0 24 0 6.31 1.45 0 -24 0 15.21 5.22 0 -24 0 6.82 1.33 0 25 0 -0.22 2.30 0 25 0 1.05 1.21 0 -25 0 0.89 1.01 0 -25 0 4.38 4.82 0 27 0 -3.23 2.24 0 27 0 -1.55 1.35 0 -27 0 -0.48 1.31 0 -27 0 1.63 4.42 0 28 0 -0.02 1.41 0 -28 0 0.00 1.41 0 29 0 2.06 2.44 0 29 0 0.52 1.51 0 -29 0 -2.50 4.52 0 30 0 -0.08 2.18 0 30 0 1.61 1.65 0 -30 0 0.99 1.47 0 -30 1 -2.52 3.31 0 -30 1 3.07 1.63 0 30 -1 -3.61 2.16 0 30 -1 0.93 1.53 0 -29 1 1.80 4.72 0 -29 1 1.19 1.53 0 29 -1 0.28 2.38 0 29 -1 1.59 1.53 0 -28 1 -0.44 1.29 0 -28 1 2.28 4.40 0 28 -1 0.16 1.47 0 28 -1 -0.83 2.34 0 -27 1 -1.37 4.38 0 -27 1 0.56 1.41 0 27 -1 0.20 2.24 0 27 -1 1.25 1.47 0 -26 1 -0.32 1.23 0 -26 1 -5.57 4.22 0 26 -1 -0.18 1.25 0 26 -1 1.39 2.28 0 -25 1 1.13 4.78 0 -25 1 10.51 1.71 0 -24 1 9.34 5.10 0 24 -1 0.40 2.90 0 -23 1 29.21 6.37 0 -23 1 26.71 2.26 0 23 -1 26.63 4.48 0 23 -1 30.16 2.62 0 -22 1 13.74 1.51 0 -22 1 13.17 5.47 0 22 -1 13.72 1.71 0 22 -1 14.18 4.07 0 -21 1 61.12 3.87 0 21 -1 67.63 6.52 0 21 -1 71.08 4.50 0 -20 1 13.25 1.41 0 -20 1 17.49 4.01 0 20 -1 12.83 2.92 0 20 -1 12.08 1.47 0 -19 1 153.99 8.39 0 -19 1 158.97 9.72 0 19 -1 166.29 9.08 0 19 -1 158.71 9.86 0 -18 1 177.61 9.56 0 -18 1 173.82 10.09 0 18 -1 184.79 10.91 0 18 -1 166.09 9.02 0 -17 1 92.59 5.83 0 -17 1 92.51 5.29 0 17 -1 92.67 5.31 0 17 -1 92.32 6.19 0 -16 1 89.26 5.55 0 -16 1 88.35 5.08 0 16 -1 90.75 5.20 0 16 -1 83.97 5.63 0 -15 1 4.80 1.13 0 15 -1 5.43 1.69 0 -14 1 194.94 10.59 0 -14 1 221.72 11.66 0 14 -1 201.88 10.67 0 14 -1 217.95 12.00 0 -13 1 578.09 29.41 0 13 -1 519.58 26.47 0 -9 1 463.86 23.56 0 -9 1 439.07 22.41 0 9 -1 429.75 21.99 0 9 -1 466.63 23.70 0 -8 1 420.23 21.32 0 -8 1 407.93 20.80 0 8 -1 406.54 20.74 0 8 -1 438.27 22.23 0 -7 1 203.47 10.53 0 -7 1 198.02 10.19 0 7 -1 189.37 9.84 0 7 -1 195.02 10.05 0 -5 1 1410.61 70.66 0 -5 1 1406.05 70.46 0 5 -1 1470.90 73.67 0 5 -1 1391.37 69.73 0 -3 1 3176.99 158.83 0 3 -1 3109.57 155.46 0 -2 1 294.69 14.77 0 2 -1 313.34 15.71 0 0 1 51.96 2.74 0 0 -1 45.93 2.40 0 2 1 262.37 13.27 0 2 1 264.55 13.43 0 -2 -1 286.76 14.52 0 -2 -1 281.01 14.22 0 3 1 3073.87 153.77 0 3 1 2937.03 146.93 0 -3 -1 2816.06 140.88 0 5 1 1391.57 69.83 0 5 1 1409.62 70.80 0 -5 -1 1360.63 68.28 0 -5 -1 1285.27 64.53 0 7 1 198.06 10.47 0 7 1 179.77 9.40 0 -7 -1 178.84 9.42 0 -7 -1 191.19 10.00 0 8 1 404.16 20.64 0 8 1 379.38 19.59 0 -8 -1 380.17 19.47 0 -8 -1 367.28 18.88 0 9 1 449.78 23.18 0 9 1 455.53 23.26 0 -9 -1 448.78 23.02 0 -9 -1 496.98 25.34 0 13 1 518.19 26.97 0 13 1 545.96 27.94 0 -13 -1 523.75 27.07 0 -13 -1 482.70 24.75 0 14 1 211.80 11.80 0 14 1 211.60 11.28 0 -14 -1 186.42 10.01 0 -14 -1 212.00 11.64 0 15 1 5.65 1.76 0 15 1 5.14 1.01 0 -15 -1 4.84 0.97 0 -15 -1 5.63 1.27 0 16 1 93.72 6.25 0 16 1 93.51 5.43 0 -16 -1 92.06 5.83 0 -16 -1 89.90 5.26 0 17 1 86.01 6.05 0 17 1 90.51 5.29 0 -17 -1 90.71 6.07 0 -17 -1 90.75 5.31 0 18 1 167.24 10.27 0 18 1 163.13 8.94 0 -18 -1 175.59 10.49 0 -18 -1 181.52 9.90 0 19 1 163.87 10.39 0 19 1 169.24 9.26 0 -19 -1 172.81 10.67 0 -19 -1 174.69 9.58 0 20 1 5.24 3.29 0 20 1 11.82 1.49 0 -20 -1 9.60 1.39 0 21 1 69.57 4.46 0 -21 -1 74.11 4.64 0 22 1 12.24 1.65 0 22 1 5.87 4.01 0 -22 -1 10.33 1.43 0 -22 -1 12.85 6.05 0 23 1 28.68 2.58 0 23 1 20.41 4.30 0 -23 -1 20.19 6.07 0 -23 -1 27.15 2.40 0 24 1 4.54 1.47 0 24 1 2.95 2.97 0 -25 -1 15.19 1.88 0 -25 -1 5.91 5.02 0 26 1 1.80 1.23 0 26 1 2.84 2.30 0 -26 -1 8.43 4.60 0 -26 -1 -0.85 1.07 0 27 1 0.24 1.27 0 27 1 0.71 2.24 0 -27 -1 -3.83 4.36 0 -27 -1 0.61 1.21 0 28 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641.35 32.72 0 3 5 665.15 33.69 0 -3 -5 662.77 33.67 0 -3 -5 622.71 31.63 0 4 5 1116.51 56.50 0 4 5 1067.92 53.84 0 -4 -5 1184.93 59.81 0 -4 -5 1083.99 54.71 0 6 5 208.63 11.03 0 6 5 251.07 13.70 0 -6 -5 213.39 11.44 0 -6 -5 214.77 11.42 0 10 5 57.61 4.18 0 -10 -5 68.30 4.52 0 11 5 332.77 17.39 0 11 5 324.24 17.49 0 -11 -5 330.79 17.61 0 -11 -5 331.58 17.39 0 12 5 45.91 3.89 0 12 5 45.65 3.13 0 -12 -5 55.61 3.69 0 -12 -5 52.61 3.87 0 13 5 130.99 7.38 0 13 5 135.53 8.45 0 -13 -5 138.82 8.19 0 -13 -5 134.50 7.65 0 14 5 117.78 7.79 0 14 5 101.38 5.93 0 -14 -5 112.25 6.54 0 15 5 50.23 4.96 0 15 5 40.40 2.94 0 -15 -5 44.86 3.19 0 16 5 62.43 5.91 0 16 5 50.97 3.53 0 -16 -5 53.03 3.61 0 -16 -5 72.21 6.84 0 17 5 179.77 9.98 0 17 5 217.35 13.45 0 -17 -5 200.69 12.61 0 -17 -5 168.41 9.34 0 18 5 194.33 10.73 0 -18 -5 185.25 10.19 0 19 5 56.52 3.89 0 19 5 64.15 6.68 0 -19 -5 50.85 3.51 0 -19 -5 60.27 7.04 0 20 5 48.55 6.33 0 20 5 43.35 3.33 0 -20 -5 47.52 6.96 0 -20 -5 44.66 3.33 0 21 5 26.00 2.48 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3.87 1.13 0 21 -6 1.23 2.56 0 -20 6 52.69 4.90 0 -20 6 52.14 3.29 0 20 -6 46.35 4.50 0 20 -6 59.89 3.77 0 -19 6 120.81 7.56 0 19 -6 109.03 7.30 0 -18 6 40.99 2.80 0 -18 6 35.68 3.19 0 18 -6 51.80 3.23 0 18 -6 45.29 3.87 0 -17 6 67.80 3.87 0 17 -6 71.51 4.12 0 -16 6 160.50 8.84 0 -16 6 169.96 8.90 0 16 -6 167.93 8.84 0 16 -6 172.93 9.76 0 -15 6 91.80 4.98 0 -15 6 96.48 5.53 0 15 -6 96.82 5.29 0 15 -6 99.89 6.01 0 -14 6 6.52 0.99 0 -14 6 6.03 0.77 0 14 -6 7.81 0.93 0 14 -6 7.24 1.21 0 -13 6 39.84 2.60 0 -13 6 37.38 2.26 0 13 -6 36.71 2.50 0 13 -6 37.32 2.28 0 -12 6 9.24 1.07 0 -12 6 9.44 0.93 0 12 -6 7.58 1.01 0 12 -6 7.34 0.85 0 -11 6 129.78 6.88 0 -11 6 140.11 7.34 0 11 -6 112.52 5.93 0 11 -6 122.62 6.58 0 -9 6 338.32 17.17 0 -9 6 304.21 15.47 0 9 -6 303.62 15.43 0 9 -6 321.67 16.42 0 -5 6 364.70 18.38 0 -5 6 336.14 17.11 0 -4 6 516.81 26.30 0 -4 6 436.09 22.07 0 4 -6 473.77 23.92 0 -2 6 590.58 30.04 0 -2 6 565.79 28.62 0 2 -6 565.59 28.64 0 2 -6 557.26 28.34 0 -1 6 1009.82 51.05 0 -1 6 1096.88 55.17 0 1 -6 1106.99 55.79 0 0 6 1004.46 50.91 0 0 6 1059.39 53.35 0 0 -6 986.81 49.78 0 0 -6 1079.62 54.46 0 1 6 1335.84 67.59 0 1 6 1200.99 60.47 0 2 6 599.11 30.70 0 2 6 668.52 33.91 0 -2 -6 606.05 30.86 0 -2 -6 583.64 29.71 0 4 6 429.55 22.03 0 4 6 420.03 21.93 0 -4 -6 407.14 21.02 0 -4 -6 451.56 23.26 0 5 6 392.46 20.23 0 5 6 363.51 19.22 0 -5 -6 384.33 19.95 0 -5 -6 427.37 22.11 0 9 6 316.31 17.15 0 -9 -6 336.54 17.85 0 11 6 140.74 7.89 0 11 6 166.96 10.05 0 -11 -6 151.02 8.79 0 -11 -6 152.42 8.51 0 12 6 8.55 1.31 0 12 6 7.89 2.80 0 -12 -6 11.07 2.06 0 -12 -6 8.39 1.41 0 13 6 40.08 4.30 0 13 6 35.36 2.68 0 -13 -6 40.08 2.99 0 -13 -6 36.91 5.18 0 14 6 2.68 3.01 0 14 6 7.60 1.29 0 -14 -6 9.98 4.32 0 -14 -6 5.89 1.31 0 15 6 91.26 7.24 0 15 6 79.82 4.98 0 -15 -6 90.91 7.36 0 -15 -6 91.50 5.61 0 16 6 197.44 12.45 0 16 6 167.24 9.34 0 -16 -6 170.57 9.52 0 -16 -6 193.08 12.08 0 17 6 76.63 4.86 0 -17 -6 72.76 4.68 0 18 6 51.30 3.67 0 18 6 56.82 6.50 0 -18 -6 56.56 6.90 0 -18 -6 54.52 3.73 0 19 6 127.02 9.96 0 -19 -6 127.85 9.86 0 20 6 61.56 4.20 0 20 6 58.48 6.80 0 -20 -6 47.65 7.10 0 -20 -6 51.50 3.61 0 21 6 1.39 1.09 0 21 6 -1.92 3.51 0 -21 -6 6.92 5.85 0 -21 -6 2.92 1.07 0 22 6 7.08 1.45 0 22 6 5.47 3.31 0 -22 -6 1.51 5.18 0 -22 -6 9.68 1.51 0 23 6 1.47 1.23 0 23 6 6.37 2.76 0 -23 -6 2.24 1.15 0 -23 -6 4.86 4.66 0 24 6 3.21 1.33 0 -24 -6 3.95 1.31 0 25 6 2.62 2.24 0 -25 -6 6.84 4.38 0 26 6 7.50 1.75 0 26 6 1.27 2.20 0 -26 -6 5.14 1.53 0 -26 -6 -0.59 4.26 0 27 6 -0.54 1.35 0 27 6 -2.00 2.24 0 28 6 -0.36 1.29 0 -28 -6 1.61 1.29 0 26 -7 6.27 1.80 0 26 -7 1.73 2.30 0 -25 7 -1.37 3.79 0 -25 7 3.95 1.73 0 25 -7 3.71 1.55 0 25 -7 4.32 2.22 0 -24 7 5.29 1.45 0 -24 7 2.64 3.85 0 24 -7 5.31 1.43 0 24 -7 0.30 2.12 0 -23 7 5.77 1.37 0 -23 7 10.05 4.07 0 23 -7 7.34 1.43 0 23 -7 3.11 2.40 0 -22 7 -1.21 4.03 0 -22 7 4.26 1.21 0 22 -7 6.52 2.84 0 22 -7 3.05 1.19 0 -21 7 1.57 1.05 0 -21 7 -1.67 4.22 0 21 -7 -0.38 1.03 0 21 -7 1.63 2.70 0 -20 7 2.66 3.99 0 -20 7 1.13 0.97 0 20 -7 0.71 2.44 0 -19 7 8.82 1.98 0 -19 7 14.28 1.49 0 19 -7 11.84 2.40 0 19 -7 12.85 1.41 0 -18 7 18.94 1.67 0 18 -7 18.70 1.63 0 17 -7 81.69 5.47 0 17 -7 88.49 4.96 0 -16 7 166.84 8.86 0 -16 7 149.07 8.21 0 16 -7 143.58 7.62 0 16 -7 162.90 9.24 0 -15 7 64.25 3.77 0 -15 7 51.98 3.31 0 15 -7 54.46 3.75 0 15 -7 51.17 3.05 0 -14 7 56.14 3.45 0 -14 7 57.71 3.41 0 14 -7 52.69 3.39 0 14 -7 51.82 3.07 0 -13 7 24.69 1.82 0 -13 7 24.37 1.80 0 13 -7 24.53 1.78 0 13 -7 23.34 1.80 0 -12 7 92.95 5.10 0 -12 7 83.31 4.60 0 12 -7 91.46 5.08 0 12 -7 90.43 5.02 0 -11 7 263.76 13.60 0 -11 7 239.37 12.30 0 11 -7 253.25 13.03 0 11 -7 227.27 11.80 0 -10 7 841.25 42.42 0 -10 7 793.65 39.94 0 10 -7 707.78 35.78 0 10 -7 741.30 37.30 0 -8 7 532.87 26.81 0 -8 7 501.14 25.42 0 8 -7 522.56 26.28 0 8 -7 465.44 23.74 0 -5 7 485.27 24.53 0 -5 7 458.70 23.44 0 5 -7 482.89 24.93 0 5 -7 458.70 23.14 0 -3 7 1776.70 89.14 0 -3 7 1839.56 92.43 0 3 -7 1742.78 87.58 0 3 -7 1716.01 86.11 0 -2 7 1004.06 50.57 0 -2 7 1001.68 50.69 0 2 -7 941.79 47.52 0 2 -7 1010.01 51.01 0 -1 7 2235.00 112.33 0 -1 7 2512.64 125.97 0 1 -7 2334.16 117.16 0 1 -7 2617.75 131.32 0 0 7 1248.98 62.89 0 0 7 1184.53 60.07 0 1 7 2576.10 129.48 0 1 7 2534.46 127.18 0 -1 -7 2328.21 116.89 0 -1 -7 2421.42 121.59 0 2 7 1056.02 53.68 0 2 7 1116.31 56.36 0 -2 -7 1052.06 53.23 0 -2 -7 1015.17 51.40 0 3 7 2022.80 101.66 0 3 7 1845.71 93.09 0 -3 -7 1852.85 93.23 0 -3 -7 1947.84 98.01 0 5 7 469.81 24.13 0 -5 -7 492.41 25.44 0 6 7 373.62 19.38 0 6 7 356.57 19.16 0 -6 -7 376.80 19.75 0 -6 -7 396.43 20.66 0 8 7 500.35 26.44 0 -8 -7 490.43 25.54 0 -10 -7 713.34 36.51 0 -10 -7 727.61 37.48 0 11 7 261.38 14.95 0 11 7 257.61 13.76 0 -11 -7 244.52 13.15 0 -11 -7 244.32 13.47 0 12 7 84.80 5.20 0 12 7 99.65 7.24 0 -12 -7 92.34 5.63 0 -12 -7 94.48 7.24 0 13 7 26.08 4.07 0 13 7 25.19 2.26 0 -13 -7 26.34 4.92 0 -13 -7 28.64 2.52 0 14 7 62.49 4.09 0 14 7 65.09 6.11 0 -14 -7 57.93 4.05 0 -14 -7 59.57 6.27 0 15 7 60.78 6.05 0 15 7 60.33 4.01 0 -15 -7 60.45 6.52 0 -15 -7 70.26 4.58 0 16 7 140.84 8.05 0 -16 -7 155.76 8.86 0 17 7 94.42 7.99 0 17 7 90.73 5.59 0 -17 -7 90.05 8.13 0 -17 -7 92.37 5.67 0 18 7 17.81 4.86 0 -18 -7 17.81 5.85 0 19 7 10.35 1.63 0 19 7 13.35 4.60 0 -19 -7 0.32 5.83 0 -19 -7 8.81 1.51 0 20 7 3.05 1.15 0 20 7 5.29 3.87 0 -20 -7 1.47 5.77 0 -20 -7 1.55 0.99 0 21 7 2.99 3.55 0 21 7 1.94 1.09 0 -21 -7 1.07 0.95 0 -21 -7 1.07 5.55 0 22 7 2.50 1.17 0 22 7 3.83 3.29 0 -22 -7 2.60 1.07 0 -22 -7 3.49 5.02 0 23 7 6.60 1.55 0 -23 -7 4.58 1.29 0 24 7 4.76 1.69 0 24 7 2.64 2.20 0 -24 -7 1.84 1.39 0 -24 -7 6.90 4.40 0 25 7 -1.01 2.14 0 25 7 1.47 1.43 0 -25 -7 0.54 4.20 0 -25 -7 1.13 1.19 0 26 7 4.72 1.61 0 26 7 1.69 2.24 0 -26 -7 6.33 1.63 0 -26 -7 2.56 4.28 0 27 7 -1.51 2.24 0 27 7 1.49 1.29 0 -27 -7 -0.75 4.36 0 -27 -7 -0.69 1.13 0 -25 8 2.14 1.63 0 -25 8 4.62 1.84 0 25 -8 1.67 1.39 0 25 -8 3.35 2.99 0 -24 8 3.05 2.14 0 -24 8 5.91 1.92 0 24 -8 5.53 2.18 0 24 -8 5.79 1.53 0 -23 8 0.24 1.86 0 -23 8 3.71 1.57 0 23 -8 -1.84 2.06 0 23 -8 -0.06 1.19 0 -22 8 6.07 1.78 0 22 -8 6.56 2.52 0 -21 8 5.97 1.82 0 -21 8 4.98 1.51 0 21 -8 3.97 2.68 0 21 -8 4.38 1.31 0 -20 8 48.13 3.81 0 -20 8 48.25 3.37 0 -19 8 7.85 1.49 0 19 -8 8.39 1.37 0 -18 8 15.67 1.73 0 -18 8 19.57 2.26 0 18 -8 21.28 2.00 0 18 -8 17.59 2.50 0 17 -8 77.86 4.72 0 17 -8 68.34 4.80 0 16 -8 16.40 2.20 0 16 -8 17.55 1.98 0 -15 8 7.24 1.43 0 -15 8 5.45 1.19 0 15 -8 6.60 1.27 0 15 -8 4.82 1.39 0 -14 8 27.17 2.06 0 -14 8 28.42 2.30 0 14 -8 26.30 2.16 0 14 -8 24.27 2.00 0 -13 8 59.85 3.55 0 -13 8 59.28 3.75 0 13 -8 54.40 3.45 0 13 -8 56.06 3.37 0 -12 8 245.12 12.63 0 -12 8 244.52 12.75 0 12 -8 244.32 12.87 0 12 -8 241.94 12.53 0 -11 8 52.55 2.97 0 -11 8 61.28 3.91 0 11 -8 53.68 3.05 0 11 -8 53.54 3.55 0 -10 8 391.47 20.07 0 -10 8 389.29 19.71 0 10 -8 371.64 18.82 0 10 -8 365.10 18.84 0 -9 8 226.28 11.52 0 -9 8 222.31 11.62 0 9 -8 225.88 12.04 0 9 -8 238.77 12.14 0 -8 8 414.87 21.20 0 -8 8 493.41 24.83 0 -7 8 16.08 1.13 0 -7 8 15.43 2.14 0 7 -8 15.75 2.60 0 7 -8 17.15 1.11 0 -6 8 267.92 14.06 0 -6 8 256.02 13.01 0 6 -8 301.83 15.31 0 6 -8 249.88 13.70 0 -4 8 753.79 38.22 0 -4 8 686.17 34.76 0 4 -8 686.56 34.72 0 4 -8 651.46 33.22 0 -2 8 1853.84 93.09 0 -2 8 1748.14 88.11 0 2 -8 1840.16 92.57 0 2 -8 1696.38 85.29 0 -1 8 1818.74 91.38 0 -1 8 1558.35 78.67 0 1 -8 1541.69 77.66 0 1 -8 1728.31 87.00 0 0 8 1360.44 68.54 0 0 8 1298.16 65.90 0 0 -8 1297.97 65.58 0 0 -8 1288.45 65.03 0 1 8 1754.88 88.75 0 1 8 1881.01 94.58 0 -1 -8 1719.78 86.60 0 -1 -8 1648.98 83.11 0 2 8 1909.96 96.04 0 2 8 1878.83 95.01 0 -2 -8 1977.59 99.65 0 -2 -8 1807.83 91.05 0 4 8 760.93 38.71 0 -4 -8 824.39 42.04 0 6 8 317.30 17.41 0 6 8 308.18 16.16 0 -6 -8 320.87 17.11 0 -6 -8 349.03 18.38 0 7 8 12.93 3.65 0 -7 -8 11.96 2.14 0 8 8 468.02 24.23 0 8 8 485.47 25.92 0 -8 -8 447.00 23.22 0 -8 -8 464.85 24.35 0 9 8 254.83 14.68 0 9 8 234.61 12.63 0 -9 -8 235.40 13.01 0 -9 -8 223.50 12.10 0 10 8 381.95 20.01 0 10 8 417.45 22.75 0 -10 -8 378.98 20.19 0 -10 -8 374.42 19.63 0 12 8 262.96 15.39 0 12 8 224.69 12.22 0 -12 -8 234.01 13.82 0 -12 -8 218.54 11.96 0 13 8 70.28 6.35 0 13 8 57.11 3.91 0 -13 -8 54.97 6.25 0 -13 -8 67.55 4.50 0 14 8 22.47 2.18 0 14 8 22.03 4.46 0 -14 -8 20.68 5.51 0 -14 -8 26.20 2.48 0 15 8 0.93 4.20 0 15 8 6.25 1.31 0 -15 -8 -6.48 5.63 0 -15 -8 5.24 1.39 0 16 8 16.02 4.56 0 16 8 19.12 2.00 0 -16 -8 10.89 5.65 0 -16 -8 16.26 1.98 0 17 8 72.80 7.22 0 -17 -8 63.84 7.46 0 18 8 26.65 5.24 0 18 8 22.25 2.24 0 -18 -8 23.06 2.30 0 -18 -8 12.63 6.03 0 19 8 6.94 4.44 0 19 8 12.10 1.71 0 -19 -8 9.12 6.05 0 -19 -8 7.77 1.43 0 20 8 56.54 6.43 0 20 8 62.07 4.30 0 -20 -8 64.13 7.77 0 -20 -8 54.30 3.85 0 21 8 4.98 3.53 0 21 8 2.78 1.25 0 -21 -8 3.17 1.13 0 -21 -8 3.45 5.28 0 22 8 6.74 2.99 0 22 8 10.91 1.82 0 -22 -8 7.85 1.59 0 -22 -8 -0.40 4.66 0 23 8 -0.10 1.05 0 23 8 0.44 2.32 0 -23 -8 5.02 4.50 0 -23 -8 1.47 1.17 0 24 8 6.45 1.49 0 24 8 3.81 2.30 0 -24 -8 6.72 4.32 0 -24 -8 5.08 1.41 0 25 8 2.06 1.37 0 25 8 1.84 2.28 0 -25 -8 -3.51 4.22 0 -25 -8 2.84 1.29 0 26 8 0.59 1.33 0 26 8 2.60 2.76 0 -26 -8 1.59 4.34 0 -26 -8 0.73 1.31 0 27 8 -1.07 1.19 0 -27 -8 0.06 1.17 0 24 -9 3.63 2.56 0 -23 9 2.18 1.37 0 23 -9 2.74 2.18 0 23 -9 1.47 1.45 0 -22 9 0.89 1.53 0 22 -9 -2.10 2.52 0 22 -9 0.40 1.27 0 -21 9 16.54 2.30 0 21 -9 17.59 2.20 0 -20 9 4.64 1.78 0 -20 9 2.90 1.82 0 20 -9 6.50 1.73 0 20 -9 3.31 2.88 0 -19 9 9.90 1.88 0 -19 9 14.36 2.44 0 19 -9 8.49 1.76 0 19 -9 10.19 2.56 0 -18 9 176.28 9.88 0 -18 9 150.50 8.55 0 18 -9 144.53 8.15 0 18 -9 130.31 8.09 0 -17 9 81.80 5.20 0 -17 9 73.91 4.66 0 17 -9 68.46 4.74 0 17 -9 63.58 4.14 0 -16 9 76.87 4.66 0 -16 9 74.61 4.76 0 16 -9 75.64 4.76 0 16 -9 67.27 4.54 0 -15 9 2.56 1.07 0 -15 9 1.55 1.63 0 -14 9 23.78 2.56 0 -14 9 23.62 1.84 0 14 -9 25.29 1.98 0 14 -9 22.69 2.56 0 -13 9 131.92 7.04 0 -13 9 118.53 6.66 0 13 -9 119.96 6.90 0 13 -9 118.18 6.39 0 -12 9 10.93 1.84 0 -12 9 9.46 0.95 0 12 -9 12.26 1.15 0 12 -9 11.22 2.06 0 -11 9 9.98 0.91 0 -11 9 8.59 1.55 0 11 -9 6.58 1.98 0 11 -9 9.48 0.87 0 -10 9 269.31 13.70 0 -10 9 272.48 14.20 0 10 -9 264.15 14.06 0 10 -9 289.74 14.73 0 -9 9 15.19 1.05 0 -9 9 13.80 2.24 0 9 -9 15.96 1.05 0 9 -9 11.66 2.56 0 -8 9 352.60 17.81 0 -8 9 399.21 20.72 0 8 -9 345.26 17.43 0 -7 9 79.94 4.22 0 -7 9 84.38 5.37 0 -5 9 40.54 3.09 0 -5 9 43.61 2.88 0 5 -9 43.29 2.88 0 5 -9 38.37 3.49 0 -4 9 53.74 3.53 0 -4 9 58.94 3.61 0 4 -9 58.28 4.07 0 4 -9 54.00 3.41 0 4 9 63.74 4.01 0 4 9 73.36 6.13 0 -4 -9 69.27 5.04 0 -4 -9 74.76 4.78 0 -5 -9 56.80 4.16 0 -5 -9 52.30 4.26 0 6 9 394.45 21.93 0 7 9 82.70 5.04 0 7 9 88.33 6.64 0 -7 -9 86.66 5.69 0 -7 -9 86.19 5.35 0 8 9 349.63 18.38 0 8 9 358.55 19.83 0 -8 -9 351.02 18.82 0 -8 -9 352.21 18.56 0 9 9 18.28 1.94 0 9 9 12.63 3.63 0 -9 -9 14.75 1.80 0 -9 -9 12.26 2.26 0 10 9 268.12 14.40 0 10 9 272.09 15.81 0 -10 -9 270.90 15.59 0 -10 -9 249.88 13.51 0 11 9 11.80 3.67 0 11 9 9.48 1.57 0 -11 -9 12.87 1.75 0 -11 -9 14.62 5.00 0 12 9 13.25 3.93 0 12 9 12.53 1.71 0 -12 -9 13.03 1.80 0 -12 -9 12.00 5.33 0 13 9 110.72 8.84 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12 208.43 11.24 0 -2 12 189.17 11.22 0 2 -12 192.13 10.81 0 2 -12 188.48 10.43 0 -1 12 101.54 5.95 0 1 -12 91.42 5.69 0 0 12 0.42 1.11 0 0 12 1.84 3.25 0 0 -12 0.28 2.92 0 0 -12 1.23 1.23 0 1 12 102.21 6.03 0 1 12 124.07 10.95 0 -1 -12 127.54 9.58 0 -1 -12 99.00 6.19 0 2 12 174.18 12.69 0 -2 -12 186.99 11.94 0 3 12 94.52 5.73 0 3 12 108.85 10.09 0 -3 -12 114.43 7.00 0 -3 -12 102.01 8.25 0 4 12 101.79 9.90 0 4 12 81.33 5.10 0 -4 -12 85.39 5.59 0 -4 -12 88.43 7.83 0 5 12 3.43 1.17 0 5 12 11.07 7.06 0 -5 -12 2.40 1.35 0 -5 -12 1.92 5.35 0 6 12 3.01 1.27 0 6 12 5.79 6.60 0 -6 -12 2.12 1.31 0 -6 -12 2.18 5.43 0 7 12 -2.30 7.30 0 7 12 4.38 1.29 0 -7 -12 4.05 1.35 0 -7 -12 3.55 5.61 0 -8 -12 87.79 5.61 0 -8 -12 109.71 9.34 0 9 12 77.06 5.04 0 9 12 73.91 8.31 0 -9 -12 83.59 8.71 0 -9 -12 69.41 4.70 0 10 12 262.77 14.30 0 10 12 250.07 15.81 0 -10 -12 234.61 12.93 0 -10 -12 249.88 15.73 0 11 12 1.37 1.31 0 -11 -12 2.28 1.25 0 12 12 119.33 7.18 0 12 12 132.93 10.17 0 -12 -12 129.70 10.47 0 -12 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3.17 5 -16 -7 15.01 3.57 5 -16 -7 14.58 3.33 -5 16 7 9.22 2.52 -5 16 7 11.58 3.67 5 -15 -7 37.62 4.26 5 -15 -7 26.34 4.60 -5 15 7 30.86 4.98 -5 15 7 27.70 3.65 5 -14 -7 26.53 3.89 -5 14 7 30.42 5.04 5 -13 -7 14.02 3.39 5 -13 -7 8.67 5.79 -5 13 7 17.02 4.76 -5 13 7 11.34 3.53 5 -12 -7 22.43 6.11 -5 12 7 21.66 4.05 5 -11 -7 158.89 11.62 5 -11 -7 157.58 10.11 -5 11 7 149.31 9.86 -5 11 7 155.97 11.15 5 -10 -7 77.03 6.21 5 -10 -7 64.55 8.01 -5 10 7 79.17 7.40 -5 10 7 87.04 7.24 5 -9 -7 73.89 9.68 5 -9 -7 63.80 5.51 -5 9 7 73.14 8.01 -5 9 7 65.19 6.43 5 -7 -7 45.63 4.32 5 -7 -7 48.67 9.10 -5 7 7 48.63 6.86 -5 7 7 40.26 4.62 5 -6 -7 74.25 5.45 5 -6 -7 68.99 9.62 -5 6 7 72.01 5.81 -5 6 7 69.27 7.62 5 -5 -7 38.27 3.65 5 -5 -7 44.16 8.73 -5 5 7 45.00 4.44 -5 5 7 52.87 7.20 5 -4 -7 240.95 14.66 5 -4 -7 215.57 12.32 -5 4 7 234.80 13.64 -5 4 7 220.92 12.95 5 -3 -7 145.27 9.82 5 -3 -7 156.05 9.28 -5 2 7 89.12 6.11 -5 2 7 87.81 6.19 5 -1 -7 21.83 2.76 5 -1 -7 24.27 3.99 -5 1 7 23.88 3.13 -5 1 7 20.07 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7.67 5 -9 -5 25.17 3.51 -5 9 5 20.33 3.77 -5 9 5 23.82 6.05 5 -8 -5 294.10 16.26 5 -8 -5 328.01 20.19 -5 8 5 302.63 17.65 -5 8 5 280.42 15.96 5 -7 -5 46.09 4.01 5 -7 -5 38.79 8.35 -5 7 5 41.76 4.20 -5 7 5 41.13 6.43 5 -6 -5 5.20 2.02 -5 6 5 4.22 2.20 5 -5 -5 85.14 5.85 5 -5 -5 85.24 6.50 -5 5 5 85.53 6.15 -5 5 5 91.48 6.23 5 -4 -5 96.10 7.10 5 -4 -5 85.57 5.71 -5 4 5 86.27 5.99 -5 4 5 95.27 6.43 5 -3 -5 41.73 4.52 5 -3 -5 35.34 3.33 -5 3 5 34.78 3.51 -5 3 5 31.99 3.17 5 -2 -5 30.24 3.07 5 -2 -5 30.34 4.12 -5 2 5 29.53 3.25 -5 2 5 23.84 2.56 5 -1 -5 199.50 11.03 5 -1 -5 201.09 12.34 -5 1 5 185.92 10.87 -5 1 5 170.53 9.60 -5 0 5 113.55 7.06 -5 0 5 98.70 6.82 5 1 -5 174.26 10.55 5 1 -5 169.88 9.24 -5 -1 5 201.09 11.54 -5 -1 5 205.06 11.24 5 2 -5 23.44 3.17 5 2 -5 31.16 2.46 -5 -2 5 32.82 3.33 -5 -2 5 32.05 2.52 5 3 -5 45.18 4.18 5 3 -5 45.67 3.09 -5 -3 5 43.57 2.92 -5 -3 5 46.31 4.11 5 4 -5 105.98 7.12 5 4 -5 103.20 5.83 -5 -4 5 96.92 6.27 -5 -4 5 97.05 5.51 5 5 -5 89.80 6.13 5 5 -5 79.27 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-7 5 -2.22 1.63 -12 7 -5 -0.06 1.75 -12 7 -5 -1.09 1.43 12 -6 5 -0.58 1.86 12 -6 5 0.50 1.39 -12 6 -5 -0.04 1.78 12 -5 5 -1.03 1.75 12 -5 5 -0.40 1.51 -12 5 -5 1.29 1.90 -12 5 -5 0.02 1.35 12 -4 5 -0.56 1.51 12 -4 5 2.78 2.16 -12 4 -5 2.02 1.43 -12 4 -5 1.59 2.40 12 -3 5 0.65 2.20 12 -3 5 0.59 1.47 -12 3 -5 1.80 1.43 -12 3 -5 0.42 2.54 12 -2 5 5.85 2.60 12 -2 5 0.22 1.67 -12 2 -5 0.26 2.62 -12 2 -5 4.14 1.69 12 -1 5 1.51 1.43 12 -1 5 1.31 2.24 -12 1 -5 -0.58 1.33 -12 1 -5 1.88 2.50 12 0 5 0.54 1.43 12 0 5 1.57 2.14 -12 0 -5 0.77 1.39 -12 0 -5 0.14 2.22 12 1 5 1.17 2.00 -12 -1 -5 -1.33 2.14 12 2 5 -0.34 2.02 -12 -2 -5 -1.15 2.06 12 -6 6 -0.58 1.37 12 -6 6 -1.47 1.80 -12 6 -6 -1.27 1.84 -12 6 -6 0.06 1.23 12 -5 6 -0.81 1.39 12 -5 6 1.98 2.04 -12 5 -6 -0.08 1.37 -12 5 -6 -1.49 2.06 12 -4 6 0.87 1.55 12 -4 6 1.47 2.22 -12 4 -6 1.88 1.51 -12 4 -6 -1.59 2.48 12 -3 6 1.55 2.40 12 -3 6 2.34 1.67 -12 3 -6 3.25 1.65 -12 3 -6 -0.83 2.64 12 -2 6 -4.52 2.22 12 -2 6 1.11 1.47 -12 2 -6 0.58 1.33 -12 2 -6 -2.82 2.48 12 -1 6 0.28 2.18 12 -1 6 -0.73 1.43 -12 1 -6 -0.42 1.33 -12 1 -6 1.21 2.48 12 0 6 -1.61 1.49 12 0 6 2.66 2.12 -12 0 -6 2.44 1.73 -12 0 -6 0.99 2.28 12 1 6 -0.18 1.92 -12 -1 -6 -1.15 2.12 12 2 6 0.16 1.94 -12 -2 -6 -1.59 2.30 12 -4 7 0.83 1.39 12 -4 7 -0.50 2.32 -12 4 -7 -0.69 1.25 -12 4 -7 4.40 2.66 12 -3 7 1.09 1.35 12 -3 7 2.38 2.48 -12 3 -7 1.25 1.39 -12 3 -7 -2.12 2.66 12 -2 7 0.26 1.51 12 -2 7 0.63 2.38 -12 2 -7 -0.56 2.58 -12 2 -7 0.48 1.43 12 -1 7 -2.00 2.20 12 -1 7 1.39 1.51 -12 1 -7 2.14 1.43 -12 1 -7 -3.51 2.36 12 0 7 2.10 1.96 12 0 7 0.46 1.43 -12 0 -7 -0.26 1.31 -12 0 -7 1.39 2.26 12 1 7 0.59 2.00 -12 -1 -7 -1.39 2.04 12 2 7 -0.61 1.96 -12 -2 -7 1.15 2.70 12 -3 8 -0.99 2.34 -12 3 -8 3.09 2.80 -12 3 -8 0.32 1.47 12 -2 8 2.06 1.55 12 -2 8 3.69 2.40 -12 2 -8 1.65 1.31 -12 2 -8 -1.29 2.54 12 -1 8 -0.16 2.16 12 -1 8 -0.10 1.53 -12 1 -8 -0.18 1.41 -12 1 -8 0.12 2.38 12 0 8 0.22 2.02 12 0 8 -0.30 1.47 -12 0 -8 0.36 2.22 12 1 8 0.26 2.02 -12 -1 -8 -1.35 2.10 -12 1 -9 1.23 2.36 -12 1 -9 0.77 1.23 12 0 9 0.69 2.08 -12 0 -9 2.22 2.32 12 1 9 0.32 1.90 -12 -1 -9 -0.18 2.28 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 78268 _olex2_submission_original_sample_id 1b _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 O6 O 0.1303(4) 0.51767(19) 0.1951(2) 0.0726(9) Uani 1 1 d . . . . . O2 O 0.3056(4) 0.5962(2) 0.3080(2) 0.0789(10) Uani 1 1 d . . . . . O1 O 0.5092(4) 0.65571(16) 0.1125(2) 0.0679(8) Uani 1 1 d . . . . . O7 O 1.0266(4) 0.69630(15) 0.2996(2) 0.0692(9) Uani 1 1 d . . . . . O12 O 0.6344(4) 0.54612(19) 0.3003(2) 0.0717(9) Uani 1 1 d . . . . . O8 O 0.8005(4) 0.56789(19) 0.1588(2) 0.0689(8) Uani 1 1 d . . . . . O5 O 0.8542(4) 0.2709(2) 0.1154(3) 0.0807(11) Uani 1 1 d . . . . . O3 O 0.4482(6) 0.6868(3) 0.3823(3) 0.1055(17) Uani 1 1 d . . . . . H3 H 0.378686 0.659325 0.374300 0.158 Uiso 1 1 calc R U . . . C61 C 0.8425(5) 0.5065(2) 0.3748(3) 0.0596(10) Uani 1 1 d . . . . . C2 C 0.3575(5) 0.5781(2) 0.1778(3) 0.0610(10) Uani 1 1 d . . . . . C68 C 0.7699(5) 0.5519(2) 0.3195(3) 0.0602(10) Uani 1 1 d . . . . . C29 C 0.5075(5) 0.4493(2) 0.1629(3) 0.0525(8) Uani 1 1 d . . . . . H29 H 0.570467 0.486479 0.167718 0.063 Uiso 1 1 calc R U . . . C36 C 0.8639(5) 0.6046(2) 0.2851(3) 0.0581(9) Uani 1 1 d . . . . . C9 C 0.5372(6) 0.6891(2) 0.1792(3) 0.0676(12) Uani 1 1 d . . . . . C23 C 0.4812(5) 0.3342(2) 0.1428(3) 0.0560(9) Uani 1 1 d . . . . . C60 C 1.0025(6) 0.4985(2) 0.3808(3) 0.0631(11) Uani 1 1 d . . . . . H60 H 1.069723 0.522544 0.349343 0.076 Uiso 1 1 calc R U . . . O9 O 0.9299(6) 0.6193(3) 0.0425(3) 0.0998(15) Uani 1 1 d . . . . . H9 H 0.884656 0.590585 0.067443 0.150 Uiso 1 1 calc R U . . . C3 C 0.3713(5) 0.6139(3) 0.2480(3) 0.0663(12) Uani 1 1 d . . . . . C24 C 0.5727(4) 0.3892(2) 0.1506(2) 0.0516(8) Uani 1 1 d . . . . . C37 C 0.8721(5) 0.6068(2) 0.2018(3) 0.0645(11) Uani 1 1 d . . . . . C1 C 0.4257(5) 0.6007(2) 0.1127(3) 0.0611(10) Uani 1 1 d . . . . . C26 C 0.3222(6) 0.3381(2) 0.1480(3) 0.0670(11) Uani 1 1 d . . . . . H26 H 0.259360 0.300829 0.143067 0.080 Uiso 1 1 calc R U . . . N2 N 0.7323(4) 0.3045(2) 0.1262(3) 0.0644(9) Uani 1 1 d . . . . . C4 C 0.4703(6) 0.6701(2) 0.2464(4) 0.0709(13) Uani 1 1 d . . . . . C27 C 0.2577(5) 0.3985(3) 0.1607(3) 0.0668(11) Uani 1 1 d . . . . . H27 H 0.149006 0.402106 0.164267 0.080 Uiso 1 1 calc R U . . . C22 C 0.5762(6) 0.2759(2) 0.1264(3) 0.0656(11) Uani 1 1 d . . . . . C34 C 0.2679(5) 0.5159(2) 0.1798(3) 0.0600(10) Uani 1 1 d . . . . . C35 C 0.9397(5) 0.6486(2) 0.3299(3) 0.0617(10) Uani 1 1 d . . . . . C50B C 0.9426(6) 0.6508(2) 0.4144(3) 0.0627(10) Uani 1 1 d D . . . . C32 C 0.8184(6) 0.4095(3) 0.0801(4) 0.0749(13) Uani 1 1 d . . . . . H32A H 0.917285 0.389116 0.069103 0.112 Uiso 1 1 calc R U . . . H32B H 0.835966 0.454297 0.095549 0.112 Uiso 1 1 calc R U . . . H32C H 0.751746 0.408361 0.033790 0.112 Uiso 1 1 calc R U . . . C28 C 0.3477(5) 0.4538(2) 0.1682(3) 0.0570(9) Uani 1 1 d . . . . . C15 C 0.4243(5) 0.5706(2) 0.0362(3) 0.0625(10) Uani 1 1 d . . . . . C5 C 0.5061(7) 0.7056(3) 0.3144(4) 0.0807(15) Uani 1 1 d . . . . . C16 C 0.5501(6) 0.5783(2) -0.0103(4) 0.0714(12) Uani 1 1 d . . . . . H16 H 0.634410 0.603692 0.007749 0.086 Uiso 1 1 calc R U . . . C51A C 0.8106(16) 0.6463(8) 0.4577(8) 0.068(6) Uiso 0.569(15) 1 d D . P A 1 H51A H 0.712001 0.640443 0.433866 0.082 Uiso 0.569(15) 1 calc R U P A 1 C62 C 0.7422(7) 0.4714(3) 0.4210(4) 0.0766(13) Uani 1 1 d . . . . . H62 H 0.633974 0.477127 0.415393 0.092 Uiso 1 1 calc R U . . . C39 C 0.9946(7) 0.6611(4) 0.0911(5) 0.0906(19) Uani 1 1 d . . . . . C6 C 0.6045(8) 0.7583(3) 0.3101(5) 0.092(2) Uani 1 1 d . . . . . H6 H 0.628712 0.782459 0.355276 0.110 Uiso 1 1 calc R U . . . C14 C 0.2983(5) 0.5339(2) 0.0100(3) 0.0627(10) Uani 1 1 d . . . . . H14 H 0.209566 0.529199 0.040531 0.075 Uiso 1 1 calc R U . . . C7 C 0.6659(7) 0.7755(3) 0.2423(5) 0.0861(18) Uani 1 1 d . . . . . H7 H 0.732428 0.811689 0.240975 0.103 Uiso 1 1 calc R U . . . C46A C 0.829(2) 0.6508(8) 0.5373(7) 0.081(6) Uiso 0.569(15) 1 d D . P A 1 C57 C 1.0590(7) 0.4551(2) 0.4335(3) 0.0728(12) Uani 1 1 d . . . . . C19 C 0.1792(7) 0.3957(3) -0.0589(4) 0.0819(15) Uani 1 1 d . . . . . H19A H 0.282358 0.376518 -0.055694 0.123 Uiso 1 1 calc R U . . . H19B H 0.110021 0.367207 -0.088484 0.123 Uiso 1 1 calc R U . . . H19C H 0.139914 0.401357 -0.006904 0.123 Uiso 1 1 calc R U . . . C8 C 0.6350(7) 0.7418(2) 0.1742(4) 0.0779(15) Uani 1 1 d . . . . . H8 H 0.678534 0.754321 0.126756 0.093 Uiso 1 1 calc R U . . . C12 C 0.4334(7) 0.5122(3) -0.1068(4) 0.0735(12) Uani 1 1 d . . . . . C38 C 0.9710(6) 0.6565(3) 0.1719(3) 0.0698(12) Uani 1 1 d . . . . . C17 C 0.5569(7) 0.5500(3) -0.0826(4) 0.0789(14) Uani 1 1 d . . . . . H17 H 0.643158 0.556388 -0.114404 0.095 Uiso 1 1 calc R U . . . O4 O 0.1898(8) 0.4207(3) -0.2270(4) 0.1188(19) Uani 1 1 d . . . . . C11 C 0.3062(6) 0.5046(2) -0.0610(3) 0.0659(11) Uani 1 1 d . . . . . C58 C 0.9579(9) 0.4205(3) 0.4793(4) 0.0820(15) Uani 1 1 d . . . . . C33 C 0.8291(5) 0.3837(2) 0.2213(3) 0.0653(11) Uani 1 1 d . . . . . H33A H 0.768223 0.366536 0.263469 0.098 Uiso 1 1 calc R U . . . H33B H 0.846949 0.429729 0.229451 0.098 Uiso 1 1 calc R U . . . H33C H 0.928222 0.361204 0.219914 0.098 Uiso 1 1 calc R U . . . C43 C 1.0410(6) 0.6994(3) 0.2206(4) 0.0762(15) Uani 1 1 d . . . . . C25 C 0.7415(5) 0.3736(2) 0.1448(3) 0.0567(9) Uani 1 1 d . . . . . N4 N 1.2033(9) 0.3874(3) 0.5096(4) 0.108(2) Uani 1 1 d . . . . . O11 O 1.3198(9) 0.3587(5) 0.5388(5) 0.150(3) Uani 1 1 d . . . . . N1 N 0.2573(7) 0.4520(3) -0.1750(3) 0.0886(14) Uani 1 1 d . . . . . N3A N 0.7885(18) 0.6512(6) 0.6641(6) 0.093(3) Uiso 0.569(15) 1 d D . P A 1 C49A C 1.0886(13) 0.6650(7) 0.4477(7) 0.077(3) Uiso 0.569(15) 1 d D . P A 1 H49A H 1.175444 0.672397 0.416531 0.092 Uiso 0.569(15) 1 calc R U P A 1 C13 C 0.4145(9) 0.4776(4) -0.1818(4) 0.0931(18) Uani 1 1 d D . . . . C41 C 1.1528(8) 0.7544(4) 0.1157(6) 0.103(3) Uani 1 1 d . . . . . H41 H 1.213285 0.788545 0.096168 0.123 Uiso 1 1 calc R U . . . C64 C 1.3149(9) 0.4943(4) 0.4848(5) 0.103(2) Uani 1 1 d . . . . . H64A H 1.259730 0.511913 0.528632 0.155 Uiso 1 1 calc R U . . . H64B H 1.326528 0.527756 0.445599 0.155 Uiso 1 1 calc R U . . . H64C H 1.416830 0.479251 0.502155 0.155 Uiso 1 1 calc R U . . . C42 C 1.1346(7) 0.7503(3) 0.1957(5) 0.0915(19) Uani 1 1 d . . . . . H42 H 1.182171 0.779783 0.230588 0.110 Uiso 1 1 calc R U . . . C59 C 1.0474(13) 0.3769(4) 0.5340(6) 0.123(3) Uani 1 1 d D . . . . C10 C 0.1877(6) 0.4605(3) -0.0987(3) 0.0752(13) Uani 1 1 d . . . . . C54A C 0.592(3) 0.7093(13) 0.5845(17) 0.134(11) Uiso 0.569(15) 1 d D . P A 1 H54A H 0.643862 0.747861 0.604305 0.200 Uiso 0.569(15) 1 calc R U P A 1 H54B H 0.499060 0.701220 0.614333 0.200 Uiso 0.569(15) 1 calc R U P A 1 H54C H 0.562289 0.715717 0.530225 0.200 Uiso 0.569(15) 1 calc R U P A 1 C30 C 0.5385(8) 0.2469(3) 0.0476(4) 0.0882(17) Uani 1 1 d . . . . . H30A H 0.552115 0.279621 0.007739 0.132 Uiso 1 1 calc R U . . . H30B H 0.431482 0.231856 0.046203 0.132 Uiso 1 1 calc R U . . . H30C H 0.607604 0.210615 0.038297 0.132 Uiso 1 1 calc R U . . . C21A C 0.5381(14) 0.4171(7) -0.1758(13) 0.086(4) Uiso 0.62(5) 1 d D . P B 1 H21A H 0.643565 0.433999 -0.174529 0.128 Uiso 0.62(5) 1 calc R U P B 1 H21B H 0.523825 0.389019 -0.220736 0.128 Uiso 0.62(5) 1 calc R U P B 1 H21C H 0.520197 0.392555 -0.128718 0.128 Uiso 0.62(5) 1 calc R U P B 1 C18 C 0.0269(8) 0.4905(4) -0.1064(4) 0.095(2) Uani 1 1 d . . . . . H18A H -0.016037 0.496029 -0.055081 0.142 Uiso 1 1 calc R U . . . H18B H -0.040346 0.462258 -0.137287 0.142 Uiso 1 1 calc R U . . . H18C H 0.034244 0.532526 -0.131668 0.142 Uiso 1 1 calc R U . . . C65 C 1.3055(9) 0.4109(4) 0.3802(5) 0.097(2) Uani 1 1 d . . . . . H65A H 1.404132 0.391890 0.396807 0.146 Uiso 1 1 calc R U . . . H65B H 1.323987 0.445551 0.343357 0.146 Uiso 1 1 calc R U . . . H65C H 1.240789 0.377769 0.355665 0.146 Uiso 1 1 calc R U . . . O10A O 0.724(2) 0.6427(8) 0.7300(8) 0.138(5) Uiso 0.569(15) 1 d D . P A 1 C55A C 0.615(3) 0.5903(11) 0.5897(16) 0.149(8) Uiso 0.569(15) 1 d D . P A 1 H55A H 0.547975 0.587419 0.634205 0.223 Uiso 0.569(15) 1 calc R U P A 1 H55B H 0.689527 0.554956 0.591344 0.223 Uiso 0.569(15) 1 calc R U P A 1 H55C H 0.552366 0.587530 0.542107 0.223 Uiso 0.569(15) 1 calc R U P A 1 C40 C 1.0867(9) 0.7110(5) 0.0633(5) 0.105(3) Uani 1 1 d . . . . . H40 H 1.103849 0.715225 0.009674 0.126 Uiso 1 1 calc R U . . . C47A C 0.698(2) 0.6526(8) 0.5917(9) 0.109(7) Uiso 0.569(15) 1 d D . P A 1 C45A C 0.9714(14) 0.6608(7) 0.5690(6) 0.074(3) Uiso 0.569(15) 1 d D . P A 1 C63 C 0.8010(9) 0.4287(3) 0.4745(4) 0.0877(17) Uani 1 1 d . . . . . H63 H 0.734761 0.405518 0.507338 0.105 Uiso 1 1 calc R U . . . C48A C 1.1008(13) 0.6678(7) 0.5269(6) 0.080(3) Uiso 0.569(15) 1 d D . P A 1 H48A H 1.198077 0.674564 0.551742 0.096 Uiso 0.569(15) 1 calc R U P A 1 C56 C 1.2237(9) 0.4380(3) 0.4503(4) 0.0903(17) Uani 1 1 d . . . . . C31 C 0.5697(9) 0.2248(3) 0.1898(5) 0.0960(19) Uani 1 1 d . . . . . H31A H 0.637132 0.188750 0.176785 0.144 Uiso 1 1 calc R U . . . H31B H 0.463679 0.209288 0.194140 0.144 Uiso 1 1 calc R U . . . H31C H 0.604290 0.243614 0.238930 0.144 Uiso 1 1 calc R U . . . C52A C 0.9860(17) 0.7271(7) 0.6908(8) 0.097(4) Uiso 0.569(15) 1 d D . P A 1 H52A H 1.089969 0.741480 0.678238 0.145 Uiso 0.569(15) 1 calc R U P A 1 H52B H 0.977273 0.724032 0.746856 0.145 Uiso 0.569(15) 1 calc R U P A 1 H52C H 0.910243 0.758017 0.670487 0.145 Uiso 0.569(15) 1 calc R U P A 1 C20A C 0.443(2) 0.5162(9) -0.2530(8) 0.102(5) Uiso 0.62(5) 1 d D . P B 1 H20A H 0.378774 0.555007 -0.252762 0.153 Uiso 0.62(5) 1 calc R U P B 1 H20B H 0.416584 0.490355 -0.298619 0.153 Uiso 0.62(5) 1 calc R U P B 1 H20C H 0.551760 0.528504 -0.254157 0.153 Uiso 0.62(5) 1 calc R U P B 1 C44A C 0.9569(14) 0.6636(7) 0.6560(6) 0.084(3) Uiso 0.569(15) 1 d D . P A 1 C66A C 1.046(3) 0.4059(11) 0.6180(10) 0.113(5) Uiso 0.5 1 d D . P C 1 H66A H 0.943649 0.423111 0.628293 0.169 Uiso 0.5 1 calc R U P C 1 H66B H 1.122556 0.440518 0.622351 0.169 Uiso 0.5 1 calc R U P C 1 H66C H 1.071763 0.372086 0.655442 0.169 Uiso 0.5 1 calc R U P C 1 C67A C 1.014(2) 0.3107(7) 0.5477(11) 0.097(4) Uiso 0.5 1 d D . P C 1 H67A H 1.051697 0.298606 0.599259 0.145 Uiso 0.5 1 calc R U P C 1 H67B H 1.064508 0.284120 0.509105 0.145 Uiso 0.5 1 calc R U P C 1 H67C H 0.902166 0.303899 0.543996 0.145 Uiso 0.5 1 calc R U P C 1 C53A C 1.050(2) 0.6111(9) 0.7005(10) 0.120(5) Uiso 0.569(15) 1 d D . P A 1 H53A H 1.013902 0.568450 0.684539 0.180 Uiso 0.569(15) 1 calc R U P A 1 H53B H 1.036175 0.616430 0.755995 0.180 Uiso 0.569(15) 1 calc R U P A 1 H53C H 1.159917 0.615387 0.689075 0.180 Uiso 0.569(15) 1 calc R U P A 1 C66B C 0.995(2) 0.3753(12) 0.6121(10) 0.117(5) Uiso 0.5 1 d D . P C 2 H66D H 1.044919 0.339535 0.639661 0.175 Uiso 0.5 1 calc R U P C 2 H66E H 0.883199 0.369510 0.611894 0.175 Uiso 0.5 1 calc R U P C 2 H66F H 1.022041 0.415887 0.637843 0.175 Uiso 0.5 1 calc R U P C 2 C67B C 0.984(2) 0.3043(8) 0.5044(12) 0.105(4) Uiso 0.5 1 d D . P C 2 H67D H 1.048139 0.270700 0.528393 0.158 Uiso 0.5 1 calc R U P C 2 H67E H 0.990885 0.301426 0.448227 0.158 Uiso 0.5 1 calc R U P C 2 H67F H 0.876912 0.298633 0.519313 0.158 Uiso 0.5 1 calc R U P C 2 C48B C 1.0703(15) 0.6395(7) 0.5410(7) 0.068(3) Uiso 0.431(15) 1 d D . P A 2 H48B H 1.163199 0.635666 0.570630 0.082 Uiso 0.431(15) 1 calc R U P A 2 C46B C 0.797(2) 0.6520(8) 0.5322(7) 0.061(5) Uiso 0.431(15) 1 d D . P A 2 C51B C 0.8006(17) 0.6541(10) 0.4502(9) 0.058(7) Uiso 0.431(15) 1 d D . P A 2 H51B H 0.707735 0.657577 0.420415 0.070 Uiso 0.431(15) 1 calc R U P A 2 C49B C 1.0741(13) 0.6418(7) 0.4620(6) 0.058(3) Uiso 0.431(15) 1 d D . P A 2 H49B H 1.170855 0.636984 0.438156 0.069 Uiso 0.431(15) 1 calc R U P A 2 C45B C 0.9312(16) 0.6427(7) 0.5768(6) 0.063(3) Uiso 0.431(15) 1 d D . P A 2 C53B C 0.941(3) 0.5665(11) 0.6909(16) 0.132(8) Uiso 0.431(15) 1 d D . P A 2 H53D H 0.845155 0.541602 0.692631 0.198 Uiso 0.431(15) 1 calc R U P A 2 H53E H 0.988713 0.568280 0.742488 0.198 Uiso 0.431(15) 1 calc R U P A 2 H53F H 1.011665 0.545992 0.655273 0.198 Uiso 0.431(15) 1 calc R U P A 2 C52B C 0.984(3) 0.6832(13) 0.7104(15) 0.129(8) Uiso 0.431(15) 1 d D . P A 2 H52D H 1.087628 0.690248 0.690670 0.193 Uiso 0.431(15) 1 calc R U P A 2 H52E H 0.992157 0.666521 0.763144 0.193 Uiso 0.431(15) 1 calc R U P A 2 H52F H 0.927524 0.723974 0.710284 0.193 Uiso 0.431(15) 1 calc R U P A 2 N3B N 0.7292(19) 0.6446(6) 0.6595(6) 0.076(3) Uiso 0.431(15) 1 d D . P A 2 O10B O 0.658(2) 0.6439(7) 0.7231(7) 0.099(4) Uiso 0.431(15) 1 d D . P A 2 C44B C 0.9033(18) 0.6374(8) 0.6621(7) 0.081(4) Uiso 0.431(15) 1 d D . P A 2 C47B C 0.662(2) 0.6566(7) 0.5831(8) 0.070(4) Uiso 0.431(15) 1 d D . P A 2 C54B C 0.5946(18) 0.7231(8) 0.5800(10) 0.068(4) Uiso 0.431(15) 1 d D . P A 2 H54D H 0.675184 0.754685 0.592587 0.101 Uiso 0.431(15) 1 calc R U P A 2 H54E H 0.512005 0.726562 0.617341 0.101 Uiso 0.431(15) 1 calc R U P A 2 H54F H 0.552708 0.731556 0.528102 0.101 Uiso 0.431(15) 1 calc R U P A 2 C55B C 0.5516(17) 0.6028(6) 0.5707(8) 0.071(3) Uiso 0.431(15) 1 d D . P A 2 H55D H 0.510221 0.604301 0.517732 0.106 Uiso 0.431(15) 1 calc R U P A 2 H55E H 0.466955 0.606828 0.606791 0.106 Uiso 0.431(15) 1 calc R U P A 2 H55F H 0.604707 0.561753 0.579373 0.106 Uiso 0.431(15) 1 calc R U P A 2 C20B C 0.383(4) 0.5328(12) -0.2473(12) 0.098(8) Uiso 0.38(5) 1 d D . P B 2 H20D H 0.296073 0.559586 -0.232476 0.147 Uiso 0.38(5) 1 calc R U P B 2 H20E H 0.359945 0.512168 -0.296951 0.147 Uiso 0.38(5) 1 calc R U P B 2 H20F H 0.475473 0.559655 -0.251748 0.147 Uiso 0.38(5) 1 calc R U P B 2 C21B C 0.524(2) 0.4262(10) -0.2026(17) 0.077(6) Uiso 0.38(5) 1 d D . P B 2 H21D H 0.629981 0.442503 -0.197381 0.116 Uiso 0.38(5) 1 calc R U P B 2 H21E H 0.504092 0.412730 -0.255948 0.116 Uiso 0.38(5) 1 calc R U P B 2 H21F H 0.511577 0.389322 -0.168136 0.116 Uiso 0.38(5) 1 calc R U P B 2 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 O6 0.0467(16) 0.077(2) 0.094(2) -0.0041(18) 0.0052(14) 0.0091(14) O2 0.0550(18) 0.102(3) 0.080(2) -0.013(2) -0.0050(16) 0.0046(17) O1 0.0634(18) 0.0491(14) 0.090(2) 0.0035(15) -0.0113(16) 0.0046(13) O7 0.0565(17) 0.0539(15) 0.097(3) 0.0077(16) 0.0063(16) 0.0032(13) O12 0.0507(17) 0.080(2) 0.085(2) -0.0052(17) -0.0067(15) -0.0008(14) O8 0.0570(17) 0.080(2) 0.0691(19) -0.0026(17) -0.0030(14) 0.0167(16) O5 0.0628(19) 0.074(2) 0.105(3) -0.018(2) 0.0063(18) 0.0169(16) O3 0.075(3) 0.137(4) 0.105(3) -0.043(3) -0.010(2) -0.012(3) C61 0.064(2) 0.055(2) 0.060(2) -0.0022(18) -0.0005(18) -0.0014(18) C2 0.048(2) 0.056(2) 0.078(3) -0.002(2) -0.0086(19) 0.0081(17) C68 0.055(2) 0.061(2) 0.065(2) -0.0045(19) -0.0042(18) 0.0062(17) C29 0.0421(18) 0.0536(19) 0.062(2) 0.0022(17) -0.0002(15) 0.0007(15) C36 0.051(2) 0.058(2) 0.066(2) 0.0006(19) -0.0014(17) 0.0117(17) C9 0.057(2) 0.055(2) 0.090(3) -0.003(2) -0.016(2) 0.0110(19) C23 0.051(2) 0.054(2) 0.063(2) 0.0007(18) 0.0035(17) -0.0013(17) C60 0.063(2) 0.051(2) 0.075(3) -0.0003(19) -0.010(2) 0.0038(17) O9 0.081(3) 0.144(4) 0.075(2) 0.019(3) 0.012(2) 0.016(3) C3 0.049(2) 0.070(3) 0.079(3) -0.007(2) -0.009(2) 0.0111(19) C24 0.0435(19) 0.054(2) 0.058(2) 0.0012(17) 0.0009(15) -0.0020(15) C37 0.051(2) 0.065(2) 0.078(3) 0.006(2) -0.001(2) 0.0197(19) C1 0.049(2) 0.0506(19) 0.083(3) 0.002(2) -0.0078(19) 0.0086(16) C26 0.054(2) 0.066(2) 0.080(3) -0.006(2) 0.003(2) -0.0083(19) N2 0.0530(18) 0.059(2) 0.081(2) -0.0093(18) 0.0034(17) 0.0079(16) C4 0.055(2) 0.064(2) 0.094(4) -0.008(2) -0.018(2) 0.0134(19) C27 0.043(2) 0.071(3) 0.086(3) -0.007(2) 0.0019(19) -0.0044(19) C22 0.062(3) 0.054(2) 0.081(3) -0.006(2) 0.006(2) -0.0012(18) C34 0.0423(19) 0.067(2) 0.071(3) 0.002(2) -0.0050(16) 0.0079(18) C35 0.049(2) 0.052(2) 0.084(3) 0.002(2) 0.0027(19) 0.0073(17) C50B 0.062(2) 0.055(2) 0.072(3) -0.008(2) -0.001(2) 0.0024(18) C32 0.057(2) 0.084(3) 0.085(3) 0.014(3) 0.014(2) 0.004(2) C28 0.0415(19) 0.060(2) 0.069(2) 0.0020(19) 0.0007(16) 0.0020(17) C15 0.058(2) 0.051(2) 0.079(3) 0.006(2) -0.002(2) 0.0064(17) C5 0.062(3) 0.083(3) 0.096(4) -0.020(3) -0.013(3) 0.007(2) C16 0.064(3) 0.053(2) 0.097(4) 0.003(2) 0.002(2) -0.0034(19) C62 0.072(3) 0.072(3) 0.086(3) -0.001(3) 0.007(2) -0.007(2) C39 0.062(3) 0.108(5) 0.102(4) 0.032(4) 0.014(3) 0.018(3) C6 0.074(3) 0.079(3) 0.121(6) -0.026(4) -0.026(4) 0.013(3) C14 0.054(2) 0.058(2) 0.075(3) 0.006(2) -0.0053(19) 0.0075(17) C7 0.073(3) 0.062(3) 0.121(5) -0.012(3) -0.024(3) 0.010(2) C57 0.081(3) 0.056(2) 0.082(3) 0.001(2) -0.008(2) 0.007(2) C19 0.074(3) 0.081(3) 0.091(4) -0.012(3) 0.007(3) -0.020(3) C8 0.072(3) 0.050(2) 0.110(4) 0.004(2) -0.023(3) 0.006(2) C12 0.075(3) 0.060(2) 0.086(3) 0.001(2) 0.012(2) -0.009(2) C38 0.057(2) 0.075(3) 0.078(3) 0.018(2) 0.006(2) 0.018(2) C17 0.080(3) 0.060(3) 0.097(4) -0.003(3) 0.014(3) -0.013(2) O4 0.123(4) 0.122(4) 0.113(4) -0.047(3) 0.014(3) -0.025(3) C11 0.058(2) 0.061(2) 0.079(3) 0.000(2) 0.000(2) 0.0019(18) C58 0.106(4) 0.056(2) 0.084(3) 0.010(2) 0.000(3) 0.008(3) C33 0.049(2) 0.066(2) 0.080(3) -0.009(2) -0.0086(19) 0.0069(18) C43 0.057(2) 0.065(3) 0.108(4) 0.030(3) 0.014(2) 0.014(2) C25 0.0437(19) 0.055(2) 0.072(3) 0.0005(18) 0.0032(17) 0.0058(16) N4 0.120(5) 0.091(4) 0.112(4) 0.031(3) -0.009(4) 0.035(3) O11 0.137(5) 0.160(6) 0.153(6) 0.062(5) 0.002(4) 0.069(5) N1 0.090(3) 0.092(3) 0.084(3) -0.013(3) 0.010(2) -0.018(3) C13 0.098(4) 0.088(4) 0.094(4) -0.015(3) 0.026(3) -0.024(3) C41 0.071(3) 0.102(5) 0.136(7) 0.052(5) 0.022(4) 0.011(3) C64 0.079(4) 0.106(5) 0.123(5) 0.008(4) -0.036(4) 0.014(3) C42 0.064(3) 0.077(3) 0.134(6) 0.037(4) 0.016(3) 0.006(2) C59 0.149(8) 0.100(5) 0.121(6) 0.052(5) 0.037(5) 0.055(5) C10 0.061(3) 0.090(3) 0.075(3) -0.007(3) 0.003(2) 0.000(2) C30 0.075(3) 0.079(3) 0.110(5) -0.038(3) 0.000(3) -0.002(3) C18 0.070(3) 0.118(5) 0.095(4) -0.023(4) -0.019(3) 0.010(3) C65 0.083(4) 0.087(4) 0.122(5) 0.009(4) 0.006(4) 0.021(3) C40 0.079(4) 0.134(6) 0.104(5) 0.053(5) 0.025(4) 0.025(4) C63 0.099(4) 0.067(3) 0.097(4) 0.015(3) 0.016(3) -0.003(3) C56 0.086(4) 0.084(4) 0.100(4) 0.016(3) -0.013(3) 0.016(3) C31 0.103(4) 0.069(3) 0.117(5) 0.023(3) 0.017(4) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 O1 C9 120.8(4) . . ? C35 O7 C43 118.8(4) . . ? C5 O3 H3 109.5 . . ? C60 C61 C68 122.1(4) . . ? C60 C61 C62 121.6(5) . . ? C62 C61 C68 116.3(5) . . ? C3 C2 C34 117.3(5) . . ? C1 C2 C3 119.6(4) . . ? C1 C2 C34 123.0(4) . . ? O12 C68 C61 120.5(5) . . ? O12 C68 C36 119.6(4) . . ? C61 C68 C36 119.9(4) . . ? C24 C29 H29 120.7 . . ? C24 C29 C28 118.6(4) . . ? C28 C29 H29 120.7 . . ? C37 C36 C68 117.4(4) . . ? C35 C36 C68 121.6(4) . . ? C35 C36 C37 121.0(5) . . ? O1 C9 C4 120.2(5) . . ? O1 C9 C8 116.4(6) . . ? C4 C9 C8 123.5(5) . . ? C24 C23 C22 111.5(4) . . ? C26 C23 C24 120.7(4) . . ? C26 C23 C22 127.7(4) . . ? C61 C60 H60 121.1 . . ? C57 C60 C61 117.8(5) . . ? C57 C60 H60 121.1 . . ? C39 O9 H9 109.5 . . ? O2 C3 C2 121.6(5) . . ? O2 C3 C4 122.2(5) . . ? C2 C3 C4 116.2(5) . . ? C29 C24 C23 121.2(4) . . ? C29 C24 C25 127.1(4) . . ? C23 C24 C25 111.7(4) . . ? O8 C37 C36 122.5(5) . . ? O8 C37 C38 122.5(5) . . ? C38 C37 C36 115.0(5) . . ? O1 C1 C2 122.2(4) . . ? O1 C1 C15 110.6(4) . . ? C2 C1 C15 127.3(4) . . ? C23 C26 H26 121.1 . . ? C23 C26 C27 117.8(4) . . ? C27 C26 H26 121.1 . . ? O5 N2 C22 122.5(4) . . ? O5 N2 C25 121.5(4) . . ? C25 N2 C22 115.9(4) . . ? C9 C4 C3 120.7(5) . . ? C9 C4 C5 117.9(5) . . ? C5 C4 C3 121.4(6) . . ? C26 C27 H27 119.0 . . ? C28 C27 C26 122.1(4) . . ? C28 C27 H27 119.0 . . ? C23 C22 C30 112.5(5) . . ? C23 C22 C31 113.3(5) . . ? N2 C22 C23 100.5(4) . . ? N2 C22 C30 109.6(5) . . ? N2 C22 C31 109.2(5) . . ? C30 C22 C31 111.1(5) . . ? O6 C34 C2 118.8(4) . . ? O6 C34 C28 121.0(4) . . ? C28 C34 C2 120.0(3) . . ? O7 C35 C36 122.3(5) . . ? O7 C35 C50B 111.5(4) . . ? C36 C35 C50B 126.2(5) . . ? C51A C50B C35 122.9(7) . . ? C51A C50B C49A 122.5(8) . . ? C49A C50B C35 114.2(7) . . ? C51B C50B C35 116.8(8) . . ? C51B C50B C49B 117.3(9) . . ? C49B C50B C35 125.3(6) . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C25 C32 H32A 109.5 . . ? C25 C32 H32B 109.5 . . ? C25 C32 H32C 109.5 . . ? C29 C28 C34 122.5(4) . . ? C27 C28 C29 119.6(4) . . ? C27 C28 C34 117.9(4) . . ? C16 C15 C1 119.3(4) . . ? C16 C15 C14 119.7(5) . . ? C14 C15 C1 121.1(5) . . ? O3 C5 C4 119.7(6) . . ? O3 C5 C6 121.1(6) . . ? C6 C5 C4 119.2(7) . . ? C15 C16 H16 119.0 . . ? C15 C16 C17 122.0(5) . . ? C17 C16 H16 119.0 . . ? C50B C51A H51A 121.4 . . ? C50B C51A C46A 117.2(12) . . ? C46A C51A H51A 121.4 . . ? C61 C62 H62 120.1 . . ? C63 C62 C61 119.8(6) . . ? C63 C62 H62 120.1 . . ? O9 C39 C38 120.9(6) . . ? O9 C39 C40 120.2(7) . . ? C40 C39 C38 118.9(8) . . ? C5 C6 H6 119.7 . . ? C7 C6 C5 120.6(6) . . ? C7 C6 H6 119.7 . . ? C15 C14 H14 120.8 . . ? C11 C14 C15 118.5(5) . . ? C11 C14 H14 120.8 . . ? C6 C7 H7 118.8 . . ? C6 C7 C8 122.3(6) . . ? C8 C7 H7 118.8 . . ? C51A C46A C47A 124.2(14) . . ? C45A C46A C51A 119.6(12) . . ? C45A C46A C47A 115.9(12) . . ? C60 C57 C58 120.0(6) . . ? C60 C57 C56 127.8(6) . . ? C58 C57 C56 112.2(5) . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C10 C19 H19A 109.5 . . ? C10 C19 H19B 109.5 . . ? C10 C19 H19C 109.5 . . ? C9 C8 C7 116.6(7) . . ? C9 C8 H8 121.7 . . ? C7 C8 H8 121.7 . . ? C17 C12 C13 127.3(6) . . ? C11 C12 C17 120.8(6) . . ? C11 C12 C13 111.8(5) . . ? C39 C38 C37 120.0(6) . . ? C43 C38 C37 120.3(5) . . ? C43 C38 C39 119.7(6) . . ? C16 C17 H17 121.1 . . ? C12 C17 C16 117.7(5) . . ? C12 C17 H17 121.1 . . ? C14 C11 C12 121.3(5) . . ? C14 C11 C10 127.3(5) . . ? C12 C11 C10 111.3(5) . . ? C57 C58 C59 110.1(7) . . ? C63 C58 C57 122.4(5) . . ? C63 C58 C59 127.4(7) . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C25 C33 H33A 109.5 . . ? C25 C33 H33B 109.5 . . ? C25 C33 H33C 109.5 . . ? O7 C43 C42 114.0(6) . . ? C38 C43 O7 122.4(5) . . ? C38 C43 C42 123.6(7) . . ? C24 C25 C32 112.9(4) . . ? C24 C25 C33 112.2(4) . . ? N2 C25 C24 100.2(3) . . ? N2 C25 C32 109.9(4) . . ? N2 C25 C33 110.3(4) . . ? C32 C25 C33 110.9(4) . . ? O11 N4 C59 123.7(7) . . ? O11 N4 C56 120.3(8) . . ? C59 N4 C56 115.9(5) . . ? O4 N1 C13 123.5(6) . . ? O4 N1 C10 121.0(6) . . ? C13 N1 C10 115.2(5) . . ? O10A N3A C47A 121.9(16) . . ? O10A N3A C44A 123.2(13) . . ? C47A N3A C44A 114.9(11) . . ? C50B C49A H49A 121.2 . . ? C48A C49A C50B 117.7(11) . . ? C48A C49A H49A 121.2 . . ? C12 C13 C21A 104.6(9) . . ? C12 C13 C20A 116.4(8) . . ? C12 C13 C20B 106.4(11) . . ? N1 C13 C12 100.9(5) . . ? N1 C13 C21A 108.7(7) . . ? N1 C13 C20A 115.4(9) . . ? N1 C13 C20B 99.8(12) . . ? N1 C13 C21B 111.1(9) . . ? C20A C13 C21A 109.9(10) . . ? C21B C13 C12 120.0(13) . . ? C21B C13 C20B 115.7(14) . . ? C42 C41 H41 118.3 . . ? C40 C41 H41 118.3 . . ? C40 C41 C42 123.5(7) . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C56 C64 H64A 109.5 . . ? C56 C64 H64B 109.5 . . ? C56 C64 H64C 109.5 . . ? C43 C42 H42 122.3 . . ? C41 C42 C43 115.4(8) . . ? C41 C42 H42 122.3 . . ? C58 C59 C66A 109.7(10) . . ? C58 C59 C67B 100.7(10) . . ? N4 C59 C58 101.4(6) . . ? N4 C59 C66A 103.8(12) . . ? N4 C59 C67B 110.3(10) . . ? C67A C59 C58 125.2(12) . . ? C67A C59 N4 113.0(9) . . ? C67A C59 C66A 102.1(12) . . ? C66B C59 C58 115.9(11) . . ? C66B C59 N4 126.6(13) . . ? C66B C59 C67B 99.2(14) . . ? C19 C10 C18 110.4(6) . . ? C11 C10 C19 112.4(5) . . ? C11 C10 C18 113.5(5) . . ? N1 C10 C19 109.0(5) . . ? N1 C10 C11 99.9(5) . . ? N1 C10 C18 111.2(5) . . ? H54A C54A H54B 109.5 . . ? H54A C54A H54C 109.5 . . ? H54B C54A H54C 109.5 . . ? C47A C54A H54A 109.5 . . ? C47A C54A H54B 109.5 . . ? C47A C54A H54C 109.5 . . ? C22 C30 H30A 109.5 . . ? C22 C30 H30B 109.5 . . ? C22 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C13 C21A H21A 109.5 . . ? C13 C21A H21B 109.5 . . ? C13 C21A H21C 109.5 . . ? H21A C21A H21B 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C10 C18 H18A 109.5 . . ? C10 C18 H18B 109.5 . . ? C10 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C56 C65 H65A 109.5 . . ? C56 C65 H65B 109.5 . . ? C56 C65 H65C 109.5 . . ? H55A C55A H55B 109.5 . . ? H55A C55A H55C 109.5 . . ? H55B C55A H55C 109.5 . . ? C47A C55A H55A 109.5 . . ? C47A C55A H55B 109.5 . . ? C47A C55A H55C 109.5 . . ? C39 C40 H40 120.5 . . ? C41 C40 C39 118.9(7) . . ? C41 C40 H40 120.5 . . ? C46A C47A C54A 116.3(16) . . ? N3A C47A C46A 98.3(14) . . ? N3A C47A C54A 113.8(15) . . ? N3A C47A C55A 104.7(16) . . ? C55A C47A C46A 109.8(15) . . ? C55A C47A C54A 112.5(19) . . ? C46A C45A C48A 123.6(10) . . ? C46A C45A C44A 108.2(11) . . ? C48A C45A C44A 128.2(10) . . ? C62 C63 H63 120.8 . . ? C58 C63 C62 118.3(6) . . ? C58 C63 H63 120.8 . . ? C49A C48A H48A 120.5 . . ? C45A C48A C49A 119.1(10) . . ? C45A C48A H48A 120.5 . . ? C57 C56 C64 112.3(6) . . ? C57 C56 C65 113.1(6) . . ? N4 C56 C57 100.1(6) . . ? N4 C56 C64 109.9(7) . . ? N4 C56 C65 110.7(6) . . ? C64 C56 C65 110.4(7) . . ? C22 C31 H31A 109.5 . . ? C22 C31 H31B 109.5 . . ? C22 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? H52A C52A H52B 109.5 . . ? H52A C52A H52C 109.5 . . ? H52B C52A H52C 109.5 . . ? C44A C52A H52A 109.5 . . ? C44A C52A H52B 109.5 . . ? C44A C52A H52C 109.5 . . ? C13 C20A H20A 109.5 . . ? C13 C20A H20B 109.5 . . ? C13 C20A H20C 109.5 . . ? H20A C20A H20B 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? N3A C44A C45A 101.0(9) . . ? N3A C44A C53A 109.4(12) . . ? C45A C44A C53A 114.4(11) . . ? C52A C44A N3A 106.0(10) . . ? C52A C44A C45A 115.2(12) . . ? C52A C44A C53A 110.0(11) . . ? C59 C66A H66A 109.5 . . ? C59 C66A H66B 109.5 . . ? C59 C66A H66C 109.5 . . ? H66A C66A H66B 109.5 . . ? H66A C66A H66C 109.5 . . ? H66B C66A H66C 109.5 . . ? C59 C67A H67A 109.5 . . ? C59 C67A H67B 109.5 . . ? C59 C67A H67C 109.5 . . ? H67A C67A H67B 109.5 . . ? H67A C67A H67C 109.5 . . ? H67B C67A H67C 109.5 . . ? C44A C53A H53A 109.5 . . ? C44A C53A H53B 109.5 . . ? C44A C53A H53C 109.5 . . ? H53A C53A H53B 109.5 . . ? H53A C53A H53C 109.5 . . ? H53B C53A H53C 109.5 . . ? C59 C66B H66D 109.5 . . ? C59 C66B H66E 109.5 . . ? C59 C66B H66F 109.5 . . ? H66D C66B H66E 109.5 . . ? H66D C66B H66F 109.5 . . ? H66E C66B H66F 109.5 . . ? C59 C67B H67D 109.5 . . ? C59 C67B H67E 109.5 . . ? C59 C67B H67F 109.5 . . ? H67D C67B H67E 109.5 . . ? H67D C67B H67F 109.5 . . ? H67E C67B H67F 109.5 . . ? C49B C48B H48B 120.3 . . ? C45B C48B H48B 120.3 . . ? C45B C48B C49B 119.4(11) . . ? C51B C46B C47B 128.6(15) . . ? C45B C46B C51B 121.6(13) . . ? C45B C46B C47B 109.7(11) . . ? C50B C51B C46B 118.7(14) . . ? C50B C51B H51B 120.6 . . ? C46B C51B H51B 120.6 . . ? C50B C49B H49B 118.2 . . ? C48B C49B C50B 123.6(10) . . ? C48B C49B H49B 118.2 . . ? C48B C45B C46B 119.1(10) . . ? C48B C45B C44B 127.0(11) . . ? C46B C45B C44B 113.9(11) . . ? H53D C53B H53E 109.5 . . ? H53D C53B H53F 109.5 . . ? H53E C53B H53F 109.5 . . ? C44B C53B H53D 109.5 . . ? C44B C53B H53E 109.5 . . ? C44B C53B H53F 109.5 . . ? H52D C52B H52E 109.5 . . ? H52D C52B H52F 109.5 . . ? H52E C52B H52F 109.5 . . ? C44B C52B H52D 109.5 . . ? C44B C52B H52E 109.5 . . ? C44B C52B H52F 109.5 . . ? O10B N3B C44B 118.4(13) . . ? O10B N3B C47B 126.5(15) . . ? C47B N3B C44B 114.9(11) . . ? C45B C44B C53B 109.9(14) . . ? C45B C44B N3B 98.4(10) . . ? C52B C44B C45B 115.9(18) . . ? C52B C44B C53B 109.7(16) . . ? C52B C44B N3B 115.0(15) . . ? N3B C44B C53B 107.3(15) . . ? C46B C47B C54B 110.4(12) . . ? N3B C47B C46B 103.0(14) . . ? N3B C47B C54B 109.7(11) . . ? N3B C47B C55B 104.3(12) . . ? C55B C47B C46B 112.4(11) . . ? C55B C47B C54B 116.0(15) . . ? C47B C54B H54D 109.5 . . ? C47B C54B H54E 109.5 . . ? C47B C54B H54F 109.5 . . ? H54D C54B H54E 109.5 . . ? H54D C54B H54F 109.5 . . ? H54E C54B H54F 109.5 . . ? C47B C55B H55D 109.5 . . ? C47B C55B H55E 109.5 . . ? C47B C55B H55F 109.5 . . ? H55D C55B H55E 109.5 . . ? H55D C55B H55F 109.5 . . ? H55E C55B H55F 109.5 . . ? C13 C20B H20D 109.5 . . ? C13 C20B H20E 109.5 . . ? C13 C20B H20F 109.5 . . ? H20D C20B H20E 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? C13 C21B H21D 109.5 . . ? C13 C21B H21E 109.5 . . ? C13 C21B H21F 109.5 . . ? H21D C21B H21E 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? 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 O6 C34 1.231(6) . ? O2 C3 1.254(7) . ? O1 C9 1.368(7) . ? O1 C1 1.355(6) . ? O7 C35 1.360(6) . ? O7 C43 1.381(8) . ? O12 C68 1.221(6) . ? O8 C37 1.256(7) . ? O5 N2 1.285(5) . ? O3 H3 0.8400 . ? O3 C5 1.350(10) . ? C61 C68 1.478(7) . ? C61 C60 1.401(7) . ? C61 C62 1.402(8) . ? C2 C3 1.432(8) . ? C2 C1 1.371(8) . ? C2 C34 1.510(7) . ? C68 C36 1.498(7) . ? C29 H29 0.9500 . ? C29 C24 1.390(6) . ? C29 C28 1.395(6) . ? C36 C37 1.451(7) . ? C36 C35 1.360(7) . ? C9 C4 1.373(9) . ? C9 C8 1.391(8) . ? C23 C24 1.397(6) . ? C23 C26 1.388(7) . ? C23 C22 1.498(6) . ? C60 H60 0.9500 . ? C60 C57 1.369(8) . ? O9 H9 0.8400 . ? O9 C39 1.327(11) . ? C3 C4 1.451(8) . ? C24 C25 1.506(5) . ? C37 C38 1.447(8) . ? C1 C15 1.468(8) . ? C26 H26 0.9500 . ? C26 C27 1.395(8) . ? N2 C22 1.481(6) . ? N2 C25 1.475(6) . ? C4 C5 1.421(8) . ? C27 H27 0.9500 . ? C27 C28 1.395(7) . ? C22 C30 1.522(9) . ? C22 C31 1.531(9) . ? C34 C28 1.481(6) . ? C35 C50B 1.468(8) . ? C50B C51A 1.387(13) . ? C50B C49A 1.412(12) . ? C50B C51B 1.394(14) . ? C50B C49B 1.406(11) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C32 C25 1.516(7) . ? C15 C16 1.382(8) . ? C15 C14 1.401(7) . ? C5 C6 1.393(11) . ? C16 H16 0.9500 . ? C16 C17 1.388(9) . ? C51A H51A 0.9500 . ? C51A C46A 1.392(16) . ? C62 H62 0.9500 . ? C62 C63 1.375(10) . ? C39 C38 1.426(9) . ? C39 C40 1.403(12) . ? C6 H6 0.9500 . ? C6 C7 1.351(12) . ? C14 H14 0.9500 . ? C14 C11 1.378(8) . ? C7 H7 0.9500 . ? C7 C8 1.395(10) . ? C46A C47A 1.491(19) . ? C46A C45A 1.36(2) . ? C57 C58 1.398(10) . ? C57 C56 1.495(9) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 C10 1.519(10) . ? C8 H8 0.9500 . ? C12 C17 1.387(8) . ? C12 C11 1.384(8) . ? C12 C13 1.494(10) . ? C38 C43 1.362(10) . ? C17 H17 0.9500 . ? O4 N1 1.248(8) . ? C11 C10 1.515(8) . ? C58 C59 1.513(10) . ? C58 C63 1.373(11) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C33 C25 1.530(7) . ? C43 C42 1.408(8) . ? N4 O11 1.270(9) . ? N4 C59 1.444(13) . ? N4 C56 1.486(10) . ? N1 C13 1.472(9) . ? N1 C10 1.479(8) . ? N3A O10A 1.296(16) . ? N3A C47A 1.47(2) . ? N3A C44A 1.494(18) . ? C49A H49A 0.9500 . ? C49A C48A 1.378(15) . ? C13 C21A 1.655(16) . ? C13 C20A 1.499(15) . ? C13 C20B 1.63(2) . ? C13 C21B 1.483(18) . ? C41 H41 0.9500 . ? C41 C42 1.405(13) . ? C41 C40 1.395(14) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C64 C56 1.526(12) . ? C42 H42 0.9500 . ? C59 C66A 1.58(2) . ? C59 C67A 1.429(19) . ? C59 C66B 1.44(2) . ? C59 C67B 1.68(2) . ? C10 C18 1.532(9) . ? C54A H54A 0.9800 . ? C54A H54B 0.9800 . ? C54A H54C 0.9800 . ? C54A C47A 1.50(2) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C65 C56 1.531(12) . ? C55A H55A 0.9800 . ? C55A H55B 0.9800 . ? C55A H55C 0.9800 . ? C55A C47A 1.48(2) . ? C40 H40 0.9500 . ? C45A C48A 1.362(18) . ? C45A C44A 1.519(14) . ? C63 H63 0.9500 . ? C48A H48A 0.9500 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C52A H52A 0.9800 . ? C52A H52B 0.9800 . ? C52A H52C 0.9800 . ? C52A C44A 1.47(2) . ? C20A H20A 0.9800 . ? C20A H20B 0.9800 . ? C20A H20C 0.9800 . ? C44A C53A 1.56(2) . ? C66A H66A 0.9800 . ? C66A H66B 0.9800 . ? C66A H66C 0.9800 . ? C67A H67A 0.9800 . ? C67A H67B 0.9800 . ? C67A H67C 0.9800 . ? C53A H53A 0.9800 . ? C53A H53B 0.9800 . ? C53A H53C 0.9800 . ? C66B H66D 0.9800 . ? C66B H66E 0.9800 . ? C66B H66F 0.9800 . ? C67B H67D 0.9800 . ? C67B H67E 0.9800 . ? C67B H67F 0.9800 . ? C48B H48B 0.9500 . ? C48B C49B 1.374(16) . ? C48B C45B 1.372(18) . ? C46B C51B 1.426(17) . ? C46B C45B 1.395(19) . ? C46B C47B 1.490(18) . ? C51B H51B 0.9500 . ? C49B H49B 0.9500 . ? C45B C44B 1.510(17) . ? C53B H53D 0.9800 . ? C53B H53E 0.9800 . ? C53B H53F 0.9800 . ? C53B C44B 1.59(2) . ? C52B H52D 0.9800 . ? C52B H52E 0.9800 . ? C52B H52F 0.9800 . ? C52B C44B 1.44(2) . ? N3B O10B 1.278(16) . ? N3B C44B 1.519(19) . ? N3B C47B 1.459(19) . ? C47B C54B 1.50(2) . ? C47B C55B 1.485(17) . ? C54B H54D 0.9800 . ? C54B H54E 0.9800 . ? C54B H54F 0.9800 . ? C55B H55D 0.9800 . ? C55B H55E 0.9800 . ? C55B H55F 0.9800 . ? C20B H20D 0.9800 . ? C20B H20E 0.9800 . ? C20B H20F 0.9800 . ? C21B H21D 0.9800 . ? C21B H21E 0.9800 . ? C21B H21F 0.9800 . ? 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 O6 C34 C28 C29 -169.6(5) . . . . ? O6 C34 C28 C27 11.9(7) . . . . ? O2 C3 C4 C9 -178.3(4) . . . . ? O2 C3 C4 C5 4.3(7) . . . . ? O1 C9 C4 C3 1.0(6) . . . . ? O1 C9 C4 C5 178.6(4) . . . . ? O1 C9 C8 C7 -179.0(4) . . . . ? O1 C1 C15 C16 30.9(5) . . . . ? O1 C1 C15 C14 -149.7(4) . . . . ? O7 C35 C50B C51A 132.9(9) . . . . ? O7 C35 C50B C49A -40.5(8) . . . . ? O7 C35 C50B C51B 124.9(10) . . . . ? O7 C35 C50B C49B -63.7(9) . . . . ? O7 C43 C42 C41 179.5(5) . . . . ? O12 C68 C36 C37 -56.5(6) . . . . ? O12 C68 C36 C35 123.9(5) . . . . ? O8 C37 C38 C39 -2.4(7) . . . . ? O8 C37 C38 C43 177.1(4) . . . . ? O5 N2 C22 C23 178.7(5) . . . . ? O5 N2 C22 C30 -62.6(7) . . . . ? O5 N2 C22 C31 59.3(7) . . . . ? O5 N2 C25 C24 179.6(5) . . . . ? O5 N2 C25 C32 60.5(6) . . . . ? O5 N2 C25 C33 -62.1(6) . . . . ? O3 C5 C6 C7 177.8(6) . . . . ? C61 C68 C36 C37 122.2(4) . . . . ? C61 C68 C36 C35 -57.5(6) . . . . ? C61 C60 C57 C58 -0.2(8) . . . . ? C61 C60 C57 C56 179.7(6) . . . . ? C61 C62 C63 C58 -1.9(10) . . . . ? C2 C3 C4 C9 4.2(6) . . . . ? C2 C3 C4 C5 -173.3(4) . . . . ? C2 C1 C15 C16 -147.7(5) . . . . ? C2 C1 C15 C14 31.7(6) . . . . ? C2 C34 C28 C29 6.6(7) . . . . ? C2 C34 C28 C27 -171.9(5) . . . . ? C68 C61 C60 C57 -179.7(5) . . . . ? C68 C61 C62 C63 -179.3(5) . . . . ? C68 C36 C37 O8 2.1(6) . . . . ? C68 C36 C37 C38 -176.8(4) . . . . ? C68 C36 C35 O7 179.4(4) . . . . ? C68 C36 C35 C50B 0.7(7) . . . . ? C29 C24 C25 N2 -176.1(4) . . . . ? C29 C24 C25 C32 -59.2(6) . . . . ? C29 C24 C25 C33 67.0(6) . . . . ? C36 C37 C38 C39 176.6(4) . . . . ? C36 C37 C38 C43 -3.9(6) . . . . ? C36 C35 C50B C51A -48.2(11) . . . . ? C36 C35 C50B C49A 138.3(8) . . . . ? C36 C35 C50B C51B -56.2(11) . . . . ? C36 C35 C50B C49B 115.1(9) . . . . ? C9 O1 C1 C2 4.2(6) . . . . ? C9 O1 C1 C15 -174.5(3) . . . . ? C9 C4 C5 O3 -177.1(5) . . . . ? C9 C4 C5 C6 1.0(7) . . . . ? C23 C24 C25 N2 4.6(5) . . . . ? C23 C24 C25 C32 121.4(5) . . . . ? C23 C24 C25 C33 -112.4(4) . . . . ? C23 C26 C27 C28 -0.1(8) . . . . ? C60 C61 C68 O12 160.2(5) . . . . ? C60 C61 C68 C36 -18.4(7) . . . . ? C60 C61 C62 C63 0.9(8) . . . . ? C60 C57 C58 C59 -178.7(6) . . . . ? C60 C57 C58 C63 -0.8(9) . . . . ? C60 C57 C56 N4 -177.9(6) . . . . ? C60 C57 C56 C64 65.6(9) . . . . ? C60 C57 C56 C65 -60.1(9) . . . . ? O9 C39 C38 C37 -1.7(8) . . . . ? O9 C39 C38 C43 178.8(5) . . . . ? O9 C39 C40 C41 179.8(6) . . . . ? C3 C2 C1 O1 1.3(6) . . . . ? C3 C2 C1 C15 179.8(4) . . . . ? C3 C2 C34 O6 62.6(6) . . . . ? C3 C2 C34 C28 -113.7(5) . . . . ? C3 C4 C5 O3 0.5(8) . . . . ? C3 C4 C5 C6 178.5(5) . . . . ? C24 C29 C28 C27 -0.3(7) . . . . ? C24 C29 C28 C34 -178.8(4) . . . . ? C24 C23 C26 C27 0.5(8) . . . . ? C24 C23 C22 N2 0.2(5) . . . . ? C24 C23 C22 C30 -116.3(5) . . . . ? C24 C23 C22 C31 116.6(5) . . . . ? C37 C36 C35 O7 -0.2(6) . . . . ? C37 C36 C35 C50B -179.0(4) . . . . ? C37 C38 C43 O7 2.5(7) . . . . ? C37 C38 C43 C42 -177.8(5) . . . . ? C1 O1 C9 C4 -5.4(6) . . . . ? C1 O1 C9 C8 174.6(4) . . . . ? C1 C2 C3 O2 177.1(4) . . . . ? C1 C2 C3 C4 -5.3(6) . . . . ? C1 C2 C34 O6 -117.9(5) . . . . ? C1 C2 C34 C28 65.8(6) . . . . ? C1 C15 C16 C17 178.8(5) . . . . ? C1 C15 C14 C11 -177.4(4) . . . . ? C26 C23 C24 C29 -0.7(7) . . . . ? C26 C23 C24 C25 178.7(4) . . . . ? C26 C23 C22 N2 178.2(5) . . . . ? C26 C23 C22 C30 61.7(7) . . . . ? C26 C23 C22 C31 -65.5(7) . . . . ? C26 C27 C28 C29 0.1(8) . . . . ? C26 C27 C28 C34 178.7(5) . . . . ? C4 C9 C8 C7 1.0(7) . . . . ? C4 C5 C6 C7 -0.2(9) . . . . ? C22 C23 C24 C29 177.4(4) . . . . ? C22 C23 C24 C25 -3.2(6) . . . . ? C22 C23 C26 C27 -177.3(5) . . . . ? C22 N2 C25 C24 -4.7(5) . . . . ? C22 N2 C25 C32 -123.7(5) . . . . ? C22 N2 C25 C33 113.7(5) . . . . ? C34 C2 C3 O2 -3.4(6) . . . . ? C34 C2 C3 C4 174.2(4) . . . . ? C34 C2 C1 O1 -178.2(3) . . . . ? C34 C2 C1 C15 0.3(6) . . . . ? C35 O7 C43 C38 0.3(6) . . . . ? C35 O7 C43 C42 -179.4(4) . . . . ? C35 C36 C37 O8 -178.2(4) . . . . ? C35 C36 C37 C38 2.8(6) . . . . ? C35 C50B C51A C46A -178.4(11) . . . . ? C35 C50B C49A C48A -179.8(10) . . . . ? C35 C50B C51B C46B 175.8(13) . . . . ? C35 C50B C49B C48B -174.9(10) . . . . ? C50B C51A C46A C47A 174.5(14) . . . . ? C50B C51A C46A C45A 2(2) . . . . ? C50B C49A C48A C45A -3.9(19) . . . . ? C28 C29 C24 C23 0.6(6) . . . . ? C28 C29 C24 C25 -178.7(4) . . . . ? C15 C16 C17 C12 -1.2(8) . . . . ? C15 C14 C11 C12 -1.4(7) . . . . ? C15 C14 C11 C10 176.9(5) . . . . ? C5 C6 C7 C8 -0.2(9) . . . . ? C16 C15 C14 C11 2.0(6) . . . . ? C51A C50B C49A C48A 6.7(18) . . . . ? C51A C46A C47A N3A 175.0(16) . . . . ? C51A C46A C47A C54A -63(2) . . . . ? C51A C46A C47A C55A 66(2) . . . . ? C51A C46A C45A C48A 1(2) . . . . ? C51A C46A C45A C44A 180.0(15) . . . . ? C62 C61 C68 O12 -19.6(7) . . . . ? C62 C61 C68 C36 161.8(5) . . . . ? C62 C61 C60 C57 0.1(7) . . . . ? C39 C38 C43 O7 -178.0(4) . . . . ? C39 C38 C43 C42 1.7(7) . . . . ? C6 C7 C8 C9 -0.1(8) . . . . ? C14 C15 C16 C17 -0.7(7) . . . . ? C14 C11 C10 C19 -70.1(7) . . . . ? C14 C11 C10 N1 174.5(5) . . . . ? C14 C11 C10 C18 56.0(8) . . . . ? C46A C45A C48A C49A 0(2) . . . . ? C46A C45A C44A N3A 2.1(14) . . . . ? C46A C45A C44A C52A -111.7(15) . . . . ? C46A C45A C44A C53A 119.4(15) . . . . ? C57 C58 C59 N4 -4.2(9) . . . . ? C57 C58 C59 C66A 105.1(11) . . . . ? C57 C58 C59 C67A -133.3(12) . . . . ? C57 C58 C59 C66B 136.5(14) . . . . ? C57 C58 C59 C67B -117.7(9) . . . . ? C57 C58 C63 C62 1.9(10) . . . . ? C8 C9 C4 C3 -179.0(4) . . . . ? C8 C9 C4 C5 -1.4(7) . . . . ? C12 C11 C10 C19 108.3(6) . . . . ? C12 C11 C10 N1 -7.1(6) . . . . ? C12 C11 C10 C18 -125.5(6) . . . . ? C38 C39 C40 C41 0.3(9) . . . . ? C38 C43 C42 C41 -0.2(8) . . . . ? C17 C12 C11 C14 -0.6(8) . . . . ? C17 C12 C11 C10 -179.1(5) . . . . ? C17 C12 C13 N1 -175.1(6) . . . . ? C17 C12 C13 C21A 72.1(9) . . . . ? C17 C12 C13 C20A -49.4(14) . . . . ? C17 C12 C13 C20B -71.3(15) . . . . ? C17 C12 C13 C21B 62.5(14) . . . . ? O4 N1 C13 C12 177.7(7) . . . . ? O4 N1 C13 C21A -72.6(12) . . . . ? O4 N1 C13 C20A 51.3(13) . . . . ? O4 N1 C13 C20B 68.7(14) . . . . ? O4 N1 C13 C21B -53.9(17) . . . . ? O4 N1 C10 C19 66.0(8) . . . . ? O4 N1 C10 C11 -176.1(7) . . . . ? O4 N1 C10 C18 -55.9(9) . . . . ? C11 C12 C17 C16 1.9(9) . . . . ? C11 C12 C13 N1 2.7(7) . . . . ? C11 C12 C13 C21A -110.1(8) . . . . ? C11 C12 C13 C20A 128.4(11) . . . . ? C11 C12 C13 C20B 106.5(13) . . . . ? C11 C12 C13 C21B -119.7(12) . . . . ? C58 C57 C56 N4 2.0(8) . . . . ? C58 C57 C56 C64 -114.5(7) . . . . ? C58 C57 C56 C65 119.8(7) . . . . ? C43 O7 C35 C36 -1.4(6) . . . . ? C43 O7 C35 C50B 177.5(4) . . . . ? C25 N2 C22 C23 3.0(6) . . . . ? C25 N2 C22 C30 121.7(5) . . . . ? C25 N2 C22 C31 -116.4(5) . . . . ? O11 N4 C59 C58 -177.9(9) . . . . ? O11 N4 C59 C66A 68.2(14) . . . . ? O11 N4 C59 C67A -41.5(16) . . . . ? O11 N4 C59 C66B 47.3(18) . . . . ? O11 N4 C59 C67B -71.9(14) . . . . ? O11 N4 C56 C57 178.6(8) . . . . ? O11 N4 C56 C64 -63.1(11) . . . . ? O11 N4 C56 C65 59.1(11) . . . . ? C49A C50B C51A C46A -6(2) . . . . ? C13 C12 C17 C16 179.5(6) . . . . ? C13 C12 C11 C14 -178.5(5) . . . . ? C13 C12 C11 C10 3.0(7) . . . . ? C13 N1 C10 C19 -108.6(7) . . . . ? C13 N1 C10 C11 9.3(7) . . . . ? C13 N1 C10 C18 129.5(7) . . . . ? C42 C41 C40 C39 1.2(10) . . . . ? C59 C58 C63 C62 179.3(8) . . . . ? C59 N4 C56 C57 -5.1(10) . . . . ? C59 N4 C56 C64 113.2(9) . . . . ? C59 N4 C56 C65 -124.6(8) . . . . ? C10 N1 C13 C12 -7.9(8) . . . . ? C10 N1 C13 C21A 101.8(10) . . . . ? C10 N1 C13 C20A -134.2(11) . . . . ? C10 N1 C13 C20B -116.8(12) . . . . ? C10 N1 C13 C21B 120.5(15) . . . . ? O10A N3A C47A C46A -169.9(15) . . . . ? O10A N3A C47A C54A 67(2) . . . . ? O10A N3A C47A C55A -57(2) . . . . ? O10A N3A C44A C45A 172.9(14) . . . . ? O10A N3A C44A C52A -66.7(17) . . . . ? O10A N3A C44A C53A 52.0(18) . . . . ? C40 C39 C38 C37 177.8(5) . . . . ? C40 C39 C38 C43 -1.7(8) . . . . ? C40 C41 C42 C43 -1.3(9) . . . . ? C47A C46A C45A C48A -172.5(14) . . . . ? C47A C46A C45A C44A 6.5(18) . . . . ? C47A N3A C44A C45A -10.2(15) . . . . ? C47A N3A C44A C52A 110.2(13) . . . . ? C47A N3A C44A C53A -131.1(13) . . . . ? C45A C46A C47A N3A -11.9(18) . . . . ? C45A C46A C47A C54A 110(2) . . . . ? C45A C46A C47A C55A -120.9(19) . . . . ? C63 C58 C59 N4 178.1(7) . . . . ? C63 C58 C59 C66A -72.6(14) . . . . ? C63 C58 C59 C67A 49.0(15) . . . . ? C63 C58 C59 C66B -41.2(17) . . . . ? C63 C58 C59 C67B 64.6(12) . . . . ? C48A C45A C44A N3A -179.0(13) . . . . ? C48A C45A C44A C52A 67.3(17) . . . . ? C48A C45A C44A C53A -62(2) . . . . ? C56 C57 C58 C59 1.4(8) . . . . ? C56 C57 C58 C63 179.3(6) . . . . ? C56 N4 C59 C58 5.9(10) . . . . ? C56 N4 C59 C66A -107.9(11) . . . . ? C56 N4 C59 C67A 142.3(11) . . . . ? C56 N4 C59 C66B -128.9(14) . . . . ? C56 N4 C59 C67B 111.9(10) . . . . ? C44A N3A C47A C46A 13.2(15) . . . . ? C44A N3A C47A C54A -110.4(18) . . . . ? C44A N3A C47A C55A 126.3(16) . . . . ? C44A C45A C48A C49A -178.5(13) . . . . ? C48B C45B C44B C53B -68(2) . . . . ? C48B C45B C44B C52B 57(2) . . . . ? C48B C45B C44B N3B -179.7(14) . . . . ? C46B C45B C44B C53B 112.5(17) . . . . ? C46B C45B C44B C52B -122.5(18) . . . . ? C46B C45B C44B N3B 0.6(16) . . . . ? C51B C50B C49B C48B -3.6(18) . . . . ? C51B C46B C45B C48B 4(2) . . . . ? C51B C46B C45B C44B -176.0(15) . . . . ? C51B C46B C47B N3B 174.1(17) . . . . ? C51B C46B C47B C54B -69(2) . . . . ? C51B C46B C47B C55B 62(2) . . . . ? C49B C50B C51B C46B 4(2) . . . . ? C49B C48B C45B C46B -4(2) . . . . ? C49B C48B C45B C44B 176.6(14) . . . . ? C45B C48B C49B C50B 4(2) . . . . ? C45B C46B C51B C50B -4(3) . . . . ? C45B C46B C47B N3B -3.7(16) . . . . ? C45B C46B C47B C54B 113.3(15) . . . . ? C45B C46B C47B C55B -115.4(16) . . . . ? O10B N3B C44B C45B -178.7(13) . . . . ? O10B N3B C44B C53B 67.3(18) . . . . ? O10B N3B C44B C52B -55(2) . . . . ? O10B N3B C47B C46B 179.5(15) . . . . ? O10B N3B C47B C54B 62.0(19) . . . . ? O10B N3B C47B C55B -62.9(18) . . . . ? C44B N3B C47B C46B 4.3(16) . . . . ? C44B N3B C47B C54B -113.2(14) . . . . ? C44B N3B C47B C55B 121.9(13) . . . . ? C47B C46B C51B C50B 178.1(14) . . . . ? C47B C46B C45B C48B -177.7(13) . . . . ? C47B C46B C45B C44B 2.0(18) . . . . ? C47B N3B C44B C45B -3.2(15) . . . . ? C47B N3B C44B C53B -117.1(15) . . . . ? C47B N3B C44B C52B 120.6(17) . . . . ?