#------------------------------------------------------------------------------ #$Date: 2021-09-06 14:47:51 +0300 (Mon, 06 Sep 2021) $ #$Revision: 268824 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243079.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_7243079 loop_ _publ_author_name 'Luo, Zhenli' 'Pan, Yixiao' 'Yao, Zhen' 'Yang, Ji' 'Zhang, Xin' 'Liu, Xintong' 'Xu, Lijin' 'Fan, Qing-Hua' _publ_section_title ; BF3·Et2O as a metal-free catalyst for direct reductive amination of aldehydes with amines using formic acid as a reductant ; _journal_issue 14 _journal_name_full 'Green Chemistry' _journal_page_first 5205 _journal_page_last 5211 _journal_paper_doi 10.1039/D1GC01468D _journal_volume 23 _journal_year 2021 _chemical_formula_moiety '2(C21 H18 N2)' _chemical_formula_sum 'C42 H36 N4' _chemical_formula_weight 596.75 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-12-06 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2021-03-16 deposited with the CCDC. 2021-06-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 114.078(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.6432(3) _cell_length_b 13.2799(2) _cell_length_c 17.6411(4) _cell_measurement_temperature 272(1) _cell_volume 3345.90(12) _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 272(1) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.958 _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 -29.00 70.00 1.00 0.20 -- 43.77 -84.00 -71.00 99 2 \w 33.00 116.00 1.00 2.00 -- 107.00-125.00 -60.00 83 3 \w 36.00 137.00 1.00 2.00 -- 107.00 -84.00 -71.00 101 4 \w 33.00 73.00 1.00 2.00 -- 107.00 -61.00 -60.00 40 5 \w 75.00 177.00 1.00 2.00 -- 107.00 15.00 -30.00 102 6 \w 85.00 149.00 1.00 2.00 -- 107.00 84.00 48.00 64 7 \w 33.00 104.00 1.00 2.00 -- 107.00 -77.00 90.00 71 8 \w -36.00 25.00 1.00 0.20 -- -43.77 37.00 150.00 61 9 \w -67.00 -42.00 1.00 2.00 -- -102.00 61.00 150.00 25 10 \w -69.00 -34.00 1.00 2.00 -- -102.00 61.00 120.00 35 11 \w -69.00 -28.00 1.00 2.00 -- -102.00 61.00 60.00 41 12 \w -69.00 -33.00 1.00 2.00 -- -102.00 61.00-120.00 36 13 \w -68.00 -28.00 1.00 2.00 -- -102.00 61.00-180.00 40 14 \w -175.00-150.00 1.00 2.00 -- -102.00 -45.00 -30.00 25 15 \w -166.00-141.00 1.00 2.00 -- -102.00 -45.00 0.00 25 16 \w -133.00 -90.00 1.00 2.00 -- -102.00 -45.00 0.00 43 17 \w -56.00 30.00 1.00 0.20 -- -43.77 84.00 48.00 86 18 \w -104.00 -79.00 1.00 2.00 -- -102.00 84.00 48.00 25 19 \w -111.00 -81.00 1.00 2.00 -- -102.00 -45.00 -30.00 30 20 \w -168.00-143.00 1.00 2.00 -- -102.00 -84.00 -71.00 25 21 \w -115.00 -74.00 1.00 0.20 -- -43.77-125.00 60.00 41 22 \w -115.00 -90.00 1.00 0.20 -- -43.77-125.00-180.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0462846000 _diffrn_orient_matrix_UB_12 -0.1001526000 _diffrn_orient_matrix_UB_13 0.0063602000 _diffrn_orient_matrix_UB_21 0.0245227000 _diffrn_orient_matrix_UB_22 0.0209316000 _diffrn_orient_matrix_UB_23 0.0924846000 _diffrn_orient_matrix_UB_31 -0.0942877000 _diffrn_orient_matrix_UB_32 0.0545890000 _diffrn_orient_matrix_UB_33 -0.0237520000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0267 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.958 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 22664 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.958 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.948 _diffrn_reflns_theta_min 4.315 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.537 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.185 _exptl_crystal_description block _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.110 _refine_diff_density_min -0.156 _refine_diff_density_rms 0.025 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 6695 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0559 _refine_ls_R_factor_gt 0.0447 _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^)+(0.0611P)^2^+0.2627P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1198 _refine_ls_wR_factor_ref 0.1279 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5370 _reflns_number_total 6695 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL exp_3044_a.res in P2(1)/n exp_3044.res created by SHELXL-2018/3 at 22:56:35 on 06-Dec-2020 REM Old TITL REM SHELXT solution in P2(1)/n REM R1 0.187, Rweak 0.168, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C41 N5 CELL 1.54184 15.6432 13.2799 17.6411 90 114.078 90 ZERR 4 0.0003 0.0002 0.0004 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N UNIT 168 144 16 L.S. 10 PLAN 4 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.061100 0.262700 FVAR 0.47828 N001 3 0.872375 0.469600 0.355082 11.00000 0.07140 0.07317 = 0.07158 -0.00689 0.03301 -0.00589 N002 3 0.624167 0.347880 0.650051 11.00000 0.07704 0.07149 = 0.07774 0.00331 0.04387 0.00551 C003 1 0.550801 0.334053 0.751842 11.00000 0.05736 0.05557 = 0.06252 0.01027 0.02417 0.00125 C004 1 0.768712 0.352873 0.389230 11.00000 0.07612 0.06847 = 0.05834 -0.00303 0.03043 -0.00133 C005 1 0.940532 0.453528 0.249424 11.00000 0.06383 0.06086 = 0.06876 -0.01171 0.02598 0.00405 C006 1 0.462325 0.313982 0.691466 11.00000 0.06356 0.07843 = 0.06169 0.00534 0.02067 0.00294 AFIX 43 H006 2 0.455330 0.294159 0.638691 11.00000 -1.20000 AFIX 0 C007 1 0.558522 0.361542 0.829692 11.00000 0.06414 0.07401 = 0.06575 0.00044 0.02264 -0.00763 AFIX 43 H007 2 0.617505 0.373480 0.871479 11.00000 -1.20000 AFIX 0 C008 1 0.630017 0.445177 0.627039 11.00000 0.05160 0.07228 = 0.06495 -0.00016 0.02756 0.00447 C009 1 0.870870 0.569409 0.374976 11.00000 0.04995 0.07537 = 0.05722 -0.00269 0.02000 -0.00323 C00A 1 0.865861 0.774919 0.412726 11.00000 0.05768 0.07488 = 0.06381 -0.00526 0.02326 -0.00236 C00B 1 0.873733 0.645304 0.320815 11.00000 0.06287 0.08012 = 0.05903 -0.00083 0.03078 0.00398 AFIX 43 H00B 2 0.877659 0.627451 0.271358 11.00000 -1.20000 AFIX 0 C00C 1 0.870884 0.744976 0.339071 11.00000 0.06203 0.07862 = 0.06657 0.00633 0.03195 0.00360 AFIX 43 H00C 2 0.872328 0.793558 0.301642 11.00000 -1.20000 AFIX 0 C00D 1 0.635082 0.526179 0.679816 11.00000 0.05962 0.08020 = 0.06514 -0.00411 0.03144 -0.00047 AFIX 43 H00J 2 0.633299 0.513732 0.731029 11.00000 -1.20000 AFIX 0 C00E 1 0.692504 0.416108 0.353812 11.00000 0.07165 0.07706 = 0.08230 -0.00696 0.03430 -0.00013 AFIX 43 H00E 2 0.701679 0.482008 0.340914 11.00000 -1.20000 AFIX 0 C00F 1 0.709413 0.218384 0.605124 11.00000 0.08163 0.06929 = 0.06735 0.00524 0.03760 0.00787 C00G 1 0.865498 0.600558 0.449278 11.00000 0.07391 0.07994 = 0.05249 0.00012 0.02465 -0.00842 AFIX 43 H00G 2 0.863153 0.552324 0.486602 11.00000 -1.20000 AFIX 0 C00H 1 0.928004 0.462465 0.167851 11.00000 0.07328 0.08484 = 0.07275 -0.00633 0.02658 0.01390 AFIX 43 H00H 2 0.867873 0.460259 0.125935 11.00000 -1.20000 AFIX 0 C00I 1 0.632663 0.468283 0.549945 11.00000 0.07401 0.07884 = 0.06233 -0.00440 0.03075 0.00129 AFIX 43 H00L 2 0.629751 0.416391 0.513569 11.00000 -1.20000 AFIX 0 C00J 1 0.791988 0.272238 0.637534 11.00000 0.07694 0.08533 = 0.08676 0.00179 0.03793 0.00999 AFIX 43 H00M 2 0.792341 0.337308 0.657148 11.00000 -1.20000 AFIX 0 C00K 1 0.753622 0.255212 0.407452 11.00000 0.11037 0.07731 = 0.06278 0.00340 0.03784 -0.00611 AFIX 43 H00K 2 0.803856 0.211276 0.431219 11.00000 -1.20000 AFIX 0 C00L 1 0.480197 0.371726 0.846893 11.00000 0.08475 0.09224 = 0.07315 0.00329 0.04099 0.00098 AFIX 43 H00N 2 0.486603 0.391420 0.899535 11.00000 -1.20000 AFIX 0 C00M 1 0.642618 0.623360 0.657042 11.00000 0.06222 0.07622 = 0.07962 -0.01211 0.02917 -0.00229 AFIX 43 H00O 2 0.646411 0.675707 0.693298 11.00000 -1.20000 AFIX 0 C00N 1 0.644690 0.645050 0.580694 11.00000 0.06200 0.07636 = 0.07804 0.00742 0.02063 -0.00076 C00O 1 0.856295 0.441395 0.270046 11.00000 0.06735 0.08180 = 0.07305 -0.01695 0.02784 -0.00680 AFIX 23 H00A 2 0.805589 0.482192 0.231827 11.00000 -1.20000 H00D 2 0.836223 0.371650 0.261137 11.00000 -1.20000 AFIX 0 C00P 1 0.863665 0.700715 0.467550 11.00000 0.07438 0.08796 = 0.05151 -0.00890 0.02423 -0.00717 AFIX 43 H00P 2 0.860912 0.719287 0.517335 11.00000 -1.20000 AFIX 0 N00Q 3 0.855071 0.964168 0.438822 11.00000 0.13652 0.08550 = 0.10300 -0.01102 0.05571 0.00586 C00R 1 0.637592 0.323177 0.734620 11.00000 0.06253 0.08071 = 0.07747 0.01500 0.03165 0.00888 AFIX 23 H00Q 2 0.686168 0.366442 0.772590 11.00000 -1.20000 H00R 2 0.659679 0.254273 0.746233 11.00000 -1.20000 AFIX 0 C00S 1 1.030873 0.454503 0.309910 11.00000 0.06712 0.09730 = 0.07173 -0.01052 0.02347 0.00429 AFIX 43 H00S 2 1.040944 0.447264 0.365351 11.00000 -1.20000 AFIX 0 C00T 1 0.384387 0.323226 0.709146 11.00000 0.05364 0.08426 = 0.08191 0.01246 0.01776 -0.00114 AFIX 43 H00T 2 0.325327 0.309241 0.668231 11.00000 -1.20000 AFIX 0 C00U 1 0.393339 0.352712 0.786162 11.00000 0.06776 0.08694 = 0.09107 0.02029 0.04253 0.00771 AFIX 43 H00U 2 0.340451 0.359856 0.797309 11.00000 -1.20000 AFIX 0 C00V 1 0.867140 0.388198 0.407893 11.00000 0.06934 0.07186 = 0.07923 0.00478 0.02513 0.00621 AFIX 23 H00F 2 0.896033 0.410251 0.465256 11.00000 -1.20000 H00I 2 0.903132 0.331607 0.401953 11.00000 -1.20000 AFIX 0 C00W 1 0.711142 0.120995 0.577601 11.00000 0.11579 0.07057 = 0.07522 0.00668 0.04847 0.01147 AFIX 43 H00W 2 0.656111 0.083585 0.556615 11.00000 -1.20000 AFIX 0 C00X 1 0.639432 0.565617 0.527819 11.00000 0.07509 0.08842 = 0.06186 0.00699 0.02461 -0.00054 AFIX 43 H00X 2 0.640535 0.578857 0.476459 11.00000 -1.20000 AFIX 0 C00Y 1 0.860389 0.879677 0.428784 11.00000 0.08114 0.08296 = 0.07245 -0.00626 0.03142 -0.00035 C00Z 1 0.616970 0.262987 0.595787 11.00000 0.07576 0.06907 = 0.09199 -0.00505 0.03934 -0.00399 AFIX 23 H00V 2 0.583388 0.284569 0.538690 11.00000 -1.20000 H00Y 2 0.580062 0.210716 0.606564 11.00000 -1.20000 AFIX 0 C010 1 1.003807 0.474674 0.147624 11.00000 0.10309 0.10513 = 0.08604 0.00114 0.05269 0.02001 AFIX 43 H010 2 0.994383 0.480995 0.092269 11.00000 -1.20000 AFIX 0 C011 1 0.663083 0.222651 0.390183 11.00000 0.14253 0.10341 = 0.07591 -0.01143 0.06045 -0.04946 AFIX 43 H011 2 0.653095 0.156815 0.402620 11.00000 -1.20000 AFIX 0 C012 1 0.603212 0.383169 0.337300 11.00000 0.07490 0.11988 = 0.09575 -0.02257 0.04399 -0.00691 AFIX 43 H012 2 0.552755 0.426920 0.313968 11.00000 -1.20000 AFIX 0 C013 1 0.791917 0.079075 0.580717 11.00000 0.14309 0.08886 = 0.09672 0.01507 0.06474 0.04073 AFIX 43 H013 2 0.791582 0.013805 0.561494 11.00000 -1.20000 AFIX 0 C014 1 0.588704 0.286317 0.355162 11.00000 0.09773 0.14842 = 0.08599 -0.02905 0.05514 -0.04065 AFIX 43 H014 2 0.528349 0.263778 0.343513 11.00000 -1.20000 AFIX 0 C015 1 1.106502 0.466069 0.289299 11.00000 0.06232 0.10605 = 0.10110 -0.02115 0.02879 0.00481 AFIX 43 H015 2 1.166924 0.465993 0.330813 11.00000 -1.20000 AFIX 0 C016 1 0.874453 0.229683 0.640964 11.00000 0.08060 0.12597 = 0.09912 0.01668 0.04105 0.01887 AFIX 43 H016 2 0.930046 0.266094 0.662570 11.00000 -1.20000 AFIX 0 C017 1 1.093157 0.477541 0.208842 11.00000 0.08519 0.10077 = 0.11763 -0.01411 0.05967 0.00693 AFIX 43 H017 2 1.144053 0.487271 0.195197 11.00000 -1.20000 AFIX 0 C018 1 0.873417 0.132731 0.612027 11.00000 0.12205 0.12678 = 0.10659 0.03169 0.06667 0.06240 AFIX 43 H018 2 0.928448 0.103964 0.613900 11.00000 -1.20000 AFIX 0 C019 1 0.653399 0.746927 0.557942 11.00000 0.09453 0.08400 = 0.09681 0.01138 0.02011 -0.00900 N01A 3 0.660821 0.828129 0.540577 11.00000 0.16285 0.09387 = 0.13675 0.02393 0.02707 -0.02509 HKLF 4 REM exp_3044_a.res in P2(1)/n REM wR2 = 0.127928, GooF = S = 1.02688, Restrained GooF = 1.02688 for all data REM R1 = 0.044656 for 5370 Fo > 4sig(Fo) and 0.055931 for all 6695 data REM 415 parameters refined using 0 restraints END WGHT 0.0610 0.2633 REM Highest difference peak 0.110, deepest hole -0.156, 1-sigma level 0.025 Q1 1 0.8152 0.9213 0.4545 11.00000 0.05 0.11 Q2 1 0.6019 0.4886 0.6395 11.00000 0.05 0.09 Q3 1 0.8583 0.3343 0.2812 11.00000 0.05 0.09 Q4 1 0.8411 0.2043 0.4353 11.00000 0.05 0.09 REM The information below was added by Olex2. REM REM R1 = 0.044656 for 5370 Fo > 4sig(Fo) and 0.055931 for all 23327 data REM 415 parameters refined using n/a restraints REM Highest difference peak 0.11, deepest hole -0.16 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.055931 REM R1_gt = 0.044656 REM wR_ref = 0.127928 REM GOOF = 1.02688 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 23327 REM Reflections_gt = 5370 REM Parameters = 415 REM Hole = -0.16 REM Peak = 0.11 REM Flack = n/a ; _cod_data_source_file d1gc01468d2.cif _cod_data_source_block exp_3044 _cod_depositor_comments 'Adding full bibliography for 7243079.cif.' _cod_database_code 7243079 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H N' _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. ; _reflns_odcompleteness_completeness 99.87 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C00O(H00A,H00D), C00R(H00Q,H00R), C00V(H00F,H00I), C00Z(H00V,H00Y) 2.b Aromatic/amide H refined with riding coordinates: C006(H006), C007(H007), C00B(H00B), C00C(H00C), C00D(H00J), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00L), C00J(H00M), C00K(H00K), C00L(H00N), C00M(H00O), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018) ; _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 ; _oxdiff_exptl_absorpt_empirical_full_max 1.222 _oxdiff_exptl_absorpt_empirical_full_min 0.699 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 N001 N 0.87238(8) 0.46960(9) 0.35508(7) 0.0708(3) Uani 1 1 d . . . . . N002 N 0.62417(8) 0.34788(9) 0.65005(8) 0.0714(3) Uani 1 1 d . . . . . C003 C 0.55080(8) 0.33405(9) 0.75184(8) 0.0586(3) Uani 1 1 d . . . . . C004 C 0.76871(10) 0.35287(10) 0.38923(8) 0.0667(3) Uani 1 1 d . . . . . C005 C 0.94053(9) 0.45353(10) 0.24942(8) 0.0648(3) Uani 1 1 d . . . . . C006 C 0.46232(9) 0.31398(11) 0.69147(9) 0.0695(3) Uani 1 1 d . . . . . H006 H 0.455330 0.294159 0.638691 0.083 Uiso 1 1 calc R U . . . C007 C 0.55852(10) 0.36154(10) 0.82969(9) 0.0692(3) Uani 1 1 d . . . . . H007 H 0.617505 0.373480 0.871479 0.083 Uiso 1 1 calc R U . . . C008 C 0.63002(8) 0.44518(10) 0.62704(8) 0.0617(3) Uani 1 1 d . . . . . C009 C 0.87087(8) 0.56941(10) 0.37498(8) 0.0615(3) Uani 1 1 d . . . . . C00A C 0.86586(9) 0.77492(11) 0.41273(8) 0.0660(3) Uani 1 1 d . . . . . C00B C 0.87373(9) 0.64530(10) 0.32081(8) 0.0654(3) Uani 1 1 d . . . . . H00B H 0.877659 0.627451 0.271358 0.078 Uiso 1 1 calc R U . . . C00C C 0.87088(9) 0.74498(11) 0.33907(8) 0.0672(3) Uani 1 1 d . . . . . H00C H 0.872328 0.793558 0.301642 0.081 Uiso 1 1 calc R U . . . C00D C 0.63508(9) 0.52618(10) 0.67982(9) 0.0664(3) Uani 1 1 d . . . . . H00J H 0.633299 0.513732 0.731029 0.080 Uiso 1 1 calc R U . . . C00E C 0.69250(10) 0.41611(12) 0.35381(10) 0.0761(4) Uani 1 1 d . . . . . H00E H 0.701679 0.482008 0.340914 0.091 Uiso 1 1 calc R U . . . C00F C 0.70941(10) 0.21838(10) 0.60512(9) 0.0704(3) Uani 1 1 d . . . . . C00G C 0.86550(10) 0.60056(11) 0.44928(8) 0.0692(3) Uani 1 1 d . . . . . H00G H 0.863153 0.552324 0.486602 0.083 Uiso 1 1 calc R U . . . C00H C 0.92800(11) 0.46247(11) 0.16785(10) 0.0780(4) Uani 1 1 d . . . . . H00H H 0.867873 0.460259 0.125935 0.094 Uiso 1 1 calc R U . . . C00I C 0.63266(10) 0.46828(11) 0.54994(9) 0.0708(3) Uani 1 1 d . . . . . H00L H 0.629751 0.416391 0.513569 0.085 Uiso 1 1 calc R U . . . C00J C 0.79199(11) 0.27224(13) 0.63753(10) 0.0815(4) Uani 1 1 d . . . . . H00M H 0.792341 0.337308 0.657148 0.098 Uiso 1 1 calc R U . . . C00K C 0.75362(13) 0.25521(12) 0.40745(9) 0.0827(4) Uani 1 1 d . . . . . H00K H 0.803856 0.211276 0.431219 0.099 Uiso 1 1 calc R U . . . C00L C 0.48020(11) 0.37173(13) 0.84689(10) 0.0805(4) Uani 1 1 d . . . . . H00N H 0.486603 0.391420 0.899535 0.097 Uiso 1 1 calc R U . . . C00M C 0.64262(9) 0.62336(11) 0.65704(10) 0.0726(4) Uani 1 1 d . . . . . H00O H 0.646411 0.675707 0.693298 0.087 Uiso 1 1 calc R U . . . C00N C 0.64469(10) 0.64505(11) 0.58069(10) 0.0747(4) Uani 1 1 d . . . . . C00O C 0.85630(10) 0.44140(12) 0.27005(9) 0.0743(4) Uani 1 1 d . . . . . H00A H 0.805589 0.482192 0.231827 0.089 Uiso 1 1 calc R U . . . H00D H 0.836223 0.371650 0.261137 0.089 Uiso 1 1 calc R U . . . C00P C 0.86366(10) 0.70072(11) 0.46755(8) 0.0718(3) Uani 1 1 d . . . . . H00P H 0.860912 0.719287 0.517335 0.086 Uiso 1 1 calc R U . . . N00Q N 0.85507(13) 0.96417(12) 0.43882(11) 0.1061(5) Uani 1 1 d . . . . . C00R C 0.63759(10) 0.32318(12) 0.73462(9) 0.0726(4) Uani 1 1 d . . . . . H00Q H 0.686168 0.366442 0.772590 0.087 Uiso 1 1 calc R U . . . H00R H 0.659679 0.254273 0.746233 0.087 Uiso 1 1 calc R U . . . C00S C 1.03087(10) 0.45450(12) 0.30991(10) 0.0803(4) Uani 1 1 d . . . . . H00S H 1.040944 0.447264 0.365351 0.096 Uiso 1 1 calc R U . . . C00T C 0.38439(9) 0.32323(12) 0.70915(10) 0.0765(4) Uani 1 1 d . . . . . H00T H 0.325327 0.309241 0.668231 0.092 Uiso 1 1 calc R U . . . C00U C 0.39334(10) 0.35271(12) 0.78616(10) 0.0786(4) Uani 1 1 d . . . . . H00U H 0.340451 0.359856 0.797309 0.094 Uiso 1 1 calc R U . . . C00V C 0.86714(10) 0.38820(11) 0.40789(10) 0.0752(4) Uani 1 1 d . . . . . H00F H 0.896033 0.410251 0.465256 0.090 Uiso 1 1 calc R U . . . H00I H 0.903132 0.331607 0.401953 0.090 Uiso 1 1 calc R U . . . C00W C 0.71114(14) 0.12099(12) 0.57760(10) 0.0841(4) Uani 1 1 d . . . . . H00W H 0.656111 0.083585 0.556615 0.101 Uiso 1 1 calc R U . . . C00X C 0.63943(10) 0.56562(12) 0.52782(9) 0.0762(4) Uani 1 1 d . . . . . H00X H 0.640535 0.578857 0.476459 0.091 Uiso 1 1 calc R U . . . C00Y C 0.86039(11) 0.87968(13) 0.42878(10) 0.0788(4) Uani 1 1 d . . . . . C00Z C 0.61697(10) 0.26299(11) 0.59579(11) 0.0773(4) Uani 1 1 d . . . . . H00V H 0.583388 0.284569 0.538690 0.093 Uiso 1 1 calc R U . . . H00Y H 0.580062 0.210716 0.606564 0.093 Uiso 1 1 calc R U . . . C010 C 1.00381(14) 0.47467(14) 0.14762(12) 0.0935(5) Uani 1 1 d . . . . . H010 H 0.994383 0.480995 0.092269 0.112 Uiso 1 1 calc R U . . . C011 C 0.66308(17) 0.22265(16) 0.39018(11) 0.1021(6) Uani 1 1 d . . . . . H011 H 0.653095 0.156815 0.402620 0.123 Uiso 1 1 calc R U . . . C012 C 0.60321(12) 0.38317(16) 0.33730(12) 0.0938(5) Uani 1 1 d . . . . . H012 H 0.552755 0.426920 0.313968 0.113 Uiso 1 1 calc R U . . . C013 C 0.79192(18) 0.07908(15) 0.58072(13) 0.1044(6) Uani 1 1 d . . . . . H013 H 0.791582 0.013805 0.561494 0.125 Uiso 1 1 calc R U . . . C014 C 0.58870(15) 0.28632(19) 0.35516(12) 0.1049(6) Uani 1 1 d . . . . . H014 H 0.528349 0.263778 0.343513 0.126 Uiso 1 1 calc R U . . . C015 C 1.10650(11) 0.46607(14) 0.28930(12) 0.0913(5) Uani 1 1 d . . . . . H015 H 1.166924 0.465993 0.330813 0.110 Uiso 1 1 calc R U . . . C016 C 0.87445(13) 0.22968(17) 0.64096(12) 0.1005(5) Uani 1 1 d . . . . . H016 H 0.930046 0.266094 0.662570 0.121 Uiso 1 1 calc R U . . . C017 C 1.09316(13) 0.47754(14) 0.20884(13) 0.0952(5) Uani 1 1 d . . . . . H017 H 1.144053 0.487271 0.195197 0.114 Uiso 1 1 calc R U . . . C018 C 0.87342(17) 0.13273(19) 0.61203(14) 0.1119(7) Uani 1 1 d . . . . . H018 H 0.928448 0.103964 0.613900 0.134 Uiso 1 1 calc R U . . . C019 C 0.65340(13) 0.74693(14) 0.55794(12) 0.0980(5) Uani 1 1 d . . . . . N01A N 0.66082(17) 0.82813(15) 0.54058(14) 0.1423(8) Uani 1 1 d . . . . . 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 N001 0.0714(7) 0.0732(7) 0.0716(7) -0.0069(5) 0.0330(6) -0.0059(5) N002 0.0770(7) 0.0715(7) 0.0777(7) 0.0033(5) 0.0439(6) 0.0055(5) C003 0.0574(6) 0.0556(6) 0.0625(7) 0.0103(5) 0.0242(5) 0.0012(5) C004 0.0761(8) 0.0685(7) 0.0583(7) -0.0030(6) 0.0304(6) -0.0013(6) C005 0.0638(7) 0.0609(7) 0.0688(8) -0.0117(6) 0.0260(6) 0.0040(5) C006 0.0636(7) 0.0784(8) 0.0617(7) 0.0053(6) 0.0207(6) 0.0029(6) C007 0.0641(7) 0.0740(8) 0.0658(8) 0.0004(6) 0.0226(6) -0.0076(6) C008 0.0516(6) 0.0723(8) 0.0649(7) -0.0002(6) 0.0276(5) 0.0045(5) C009 0.0500(6) 0.0754(8) 0.0572(7) -0.0027(6) 0.0200(5) -0.0032(5) C00A 0.0577(7) 0.0749(8) 0.0638(7) -0.0053(6) 0.0233(6) -0.0024(6) C00B 0.0629(7) 0.0801(8) 0.0590(7) -0.0008(6) 0.0308(6) 0.0040(6) C00C 0.0620(7) 0.0786(8) 0.0666(8) 0.0063(6) 0.0320(6) 0.0036(6) C00D 0.0596(7) 0.0802(9) 0.0651(7) -0.0041(6) 0.0314(6) -0.0005(6) C00E 0.0716(8) 0.0771(9) 0.0823(9) -0.0070(7) 0.0343(7) -0.0001(7) C00F 0.0816(9) 0.0693(8) 0.0673(8) 0.0052(6) 0.0376(7) 0.0079(6) C00G 0.0739(8) 0.0799(9) 0.0525(7) 0.0001(6) 0.0247(6) -0.0084(6) C00H 0.0733(9) 0.0848(9) 0.0728(9) -0.0063(7) 0.0266(7) 0.0139(7) C00I 0.0740(8) 0.0788(9) 0.0623(8) -0.0044(6) 0.0307(6) 0.0013(6) C00J 0.0769(9) 0.0853(10) 0.0868(10) 0.0018(8) 0.0379(8) 0.0100(7) C00K 0.1104(12) 0.0773(9) 0.0628(8) 0.0034(7) 0.0378(8) -0.0061(8) C00L 0.0848(10) 0.0922(10) 0.0731(9) 0.0033(7) 0.0410(8) 0.0010(8) C00M 0.0622(7) 0.0762(9) 0.0796(9) -0.0121(7) 0.0292(7) -0.0023(6) C00N 0.0620(8) 0.0764(9) 0.0780(9) 0.0074(7) 0.0206(7) -0.0008(6) C00O 0.0674(8) 0.0818(9) 0.0730(9) -0.0170(7) 0.0278(7) -0.0068(6) C00P 0.0744(8) 0.0880(9) 0.0515(7) -0.0089(6) 0.0242(6) -0.0072(7) N00Q 0.1365(14) 0.0855(10) 0.1030(11) -0.0110(8) 0.0557(10) 0.0059(9) C00R 0.0625(7) 0.0807(9) 0.0775(9) 0.0150(7) 0.0317(7) 0.0089(6) C00S 0.0671(8) 0.0973(11) 0.0717(9) -0.0105(8) 0.0235(7) 0.0043(7) C00T 0.0536(7) 0.0843(9) 0.0819(10) 0.0125(7) 0.0178(6) -0.0011(6) C00U 0.0678(8) 0.0869(10) 0.0911(10) 0.0203(8) 0.0425(8) 0.0077(7) C00V 0.0693(8) 0.0719(8) 0.0792(9) 0.0048(7) 0.0251(7) 0.0062(6) C00W 0.1158(13) 0.0706(8) 0.0752(9) 0.0067(7) 0.0485(9) 0.0115(8) C00X 0.0751(8) 0.0884(10) 0.0619(8) 0.0070(7) 0.0246(7) -0.0005(7) C00Y 0.0811(9) 0.0830(10) 0.0724(9) -0.0063(7) 0.0314(7) -0.0004(7) C00Z 0.0758(9) 0.0691(8) 0.0920(10) -0.0050(7) 0.0393(8) -0.0040(6) C010 0.1031(13) 0.1051(12) 0.0860(11) 0.0011(9) 0.0527(10) 0.0200(10) C011 0.1425(18) 0.1034(13) 0.0759(10) -0.0114(9) 0.0604(12) -0.0495(13) C012 0.0749(10) 0.1199(14) 0.0957(12) -0.0226(10) 0.0440(9) -0.0069(9) C013 0.1431(18) 0.0889(12) 0.0967(13) 0.0151(10) 0.0647(13) 0.0407(12) C014 0.0977(13) 0.1484(19) 0.0860(12) -0.0291(12) 0.0551(11) -0.0407(13) C015 0.0623(8) 0.1060(12) 0.1011(13) -0.0212(10) 0.0288(8) 0.0048(8) C016 0.0806(11) 0.1260(15) 0.0991(12) 0.0167(11) 0.0410(9) 0.0189(10) C017 0.0852(11) 0.1008(12) 0.1176(15) -0.0141(10) 0.0597(11) 0.0069(9) C018 0.1221(17) 0.1268(17) 0.1066(14) 0.0317(12) 0.0667(13) 0.0624(14) C019 0.0945(12) 0.0840(11) 0.0968(12) 0.0114(9) 0.0201(10) -0.0090(9) N01A 0.1629(19) 0.0939(12) 0.1367(16) 0.0239(11) 0.0271(14) -0.0251(11) 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 2 2108.08 60.15 0 0 -2 2086 59.91 0 0 3 0.41 0.37 0 0 -3 0.1 0.16 0 0 4 8505.53 243.93 0 0 5 -0.12 0.45 0 0 6 19.34 1.3 0 0 7 -0.18 0.54 0 0 -7 0.4 0.79 0 0 8 46.32 2.39 0 0 -8 45.49 2.24 0 0 -8 43.29 2.78 0 0 9 0.59 0.58 0 0 -9 0.19 0.96 0 0 -9 -0.3 0.59 0 0 -10 327.64 12.26 0 0 -10 342.16 11.1 0 0 -11 0.79 1.3 0 0 -11 0.21 0.4 0 0 -11 -0.13 0.64 0 0 -12 31.7 1.34 0 0 -12 34.24 3.2 0 0 -13 -0.59 0.55 0 0 -13 -0.67 1.24 0 0 -14 3.89 0.61 0 0 -14 5.39 1.99 0 0 -15 -0.24 0.56 0 0 -16 10.09 0.81 0 0 -17 0.27 0.53 0 0 -18 4.73 0.58 0 0 -18 4.34 0.47 0 0 -19 0.17 0.38 0 0 -19 0.42 0.3 0 0 19 0.25 0.27 0 0 -20 1.06 0.25 0 0 20 1.02 0.2 0 1 0 0.03 0.15 0 1 1 1282.85 36.87 0 1 2 597.29 17.96 0 1 2 609.96 17.53 0 1 -2 613.22 17.77 0 1 3 1388.14 41.59 0 1 -3 1429.88 41.28 0 1 -3 1446.39 41.2 0 1 4 0.99 0.63 0 1 -4 1.28 0.37 0 1 -4 0.66 0.4 0 1 5 826.38 24.55 0 -1 5 819.54 24.22 0 1 -5 821.8 24.03 0 1 -5 825.13 24.12 0 1 6 0.36 0.54 0 1 -6 0.77 0.45 0 1 7 435.01 13.41 0 1 -7 414.88 12.89 0 -1 -7 413.02 13.74 0 1 8 1.43 0.7 0 1 -8 1.74 0.59 0 1 9 4.04 0.87 0 1 -9 3.05 0.75 0 -1 -9 5.57 1.49 0 1 10 -0.15 0.69 0 -1 -10 0.25 0.7 0 1 -10 0.42 0.59 0 -1 -10 0.9 1.27 0 -1 -11 83.71 3.76 0 -1 -11 82.41 4.76 0 1 -11 76.6 2.61 0 -1 -11 76.77 2.61 0 1 11 78.9 3.88 0 -1 -12 -0.37 0.47 0 1 -12 -0.3 1.23 0 -1 -12 0.3 1.23 0 -1 -13 41.59 1.67 0 1 -13 45.32 3.88 0 -1 -13 42.35 3.74 0 -1 -14 8.19 0.77 0 -1 -14 7.17 1.89 0 1 -14 7.16 1.84 0 -1 -15 -0.2 0.57 0 -1 -16 1.38 0.56 0 -1 -17 0.6 0.53 0 -1 -18 1.64 0.46 0 -1 -18 1.18 0.37 0 1 -18 1.24 0.44 0 1 18 1.19 0.35 0 -1 -19 2.21 0.4 0 1 -19 2.23 0.36 0 -1 -19 1.8 0.28 0 1 19 2.31 0.32 0 -1 19 2.85 0.33 0 1 20 2.2 0.22 0 -1 20 2.05 0.22 0 2 0 120.32 3.89 0 2 1 76.72 2.55 0 2 -1 74.72 2.66 0 -2 -1 75.82 2.36 0 2 -1 73.72 2.34 0 2 2 600.89 17.54 0 2 3 2769.61 81.13 0 2 -3 2810.35 80.83 0 2 3 2808.89 80.43 0 2 4 965 29.03 0 2 -4 982.5 28.63 0 2 5 1.67 0.73 0 2 -5 1.89 0.53 0 2 6 296.27 9.72 0 2 -6 288.86 9.08 0 2 -6 290.3 9.69 0 -2 -6 284.95 9.67 0 2 7 411.57 13.56 0 2 -7 417.25 12.81 0 -2 -7 426.95 13.75 0 2 -7 426.89 13.74 0 2 8 71.27 3.53 0 -2 -8 74.86 3.84 0 2 -8 78.44 3.92 0 2 9 261.89 9.38 0 2 -9 263.29 9.79 0 -2 -9 261.43 9.79 0 2 10 99.02 4.64 0 2 -10 99.43 5.15 0 -2 -10 103.78 5.23 0 -2 -11 30.19 2.19 0 2 11 30.23 2.32 0 -2 -11 31.21 2.85 0 2 -11 30.03 1.27 0 -2 -11 30.23 1.27 0 -2 -12 18.62 2.37 0 2 -12 21.59 2.59 0 -2 -12 18.57 1.75 0 -2 -12 15.59 0.88 0 2 -12 14.57 0.87 0 2 13 21.61 0.93 0 2 -13 25.57 2.96 0 -2 -13 19.61 2.83 0 2 -13 21.98 1.1 0 -2 -13 20.87 1.08 0 2 14 7.43 0.52 0 2 -14 8.07 0.76 0 -2 -14 6.19 0.71 0 2 -14 6.38 1.94 0 -2 -14 4.26 1.64 0 2 -15 38.74 1.65 0 -2 -15 40.35 1.66 0 2 -16 23.65 1.18 0 -2 -16 23.37 1.16 0 2 -17 0.13 0.49 0 -2 -17 0.7 0.48 0 -2 -17 0.04 0.36 0 2 -17 -0.56 0.53 0 2 17 0.56 0.39 0 2 -18 0.26 0.42 0 -2 -18 0.26 0.43 0 2 -18 0.21 0.42 0 2 18 0.34 0.34 0 -2 -19 0.13 0.35 0 2 -19 0.09 0.33 0 2 -19 0.24 0.32 0 2 19 0.13 0.26 0 -2 20 1.1 0.17 0 2 20 0.92 0.18 0 3 0 -0.22 0.53 0 3 1 4.4 0.62 0 3 -1 5.64 0.76 0 -3 -1 4.35 0.32 0 3 -1 4.43 0.29 0 3 2 553.82 15.87 0 3 -2 526.45 15.66 0 -3 -2 525.88 15.69 0 3 3 299.08 9.29 0 3 -3 318 9.71 0 3 -3 313.29 9.44 0 -3 -3 303.53 9.45 0 3 4 3237.44 96.34 0 3 4 3310.4 95.35 0 3 -4 3345.1 95.95 0 -3 -4 3363.17 95.88 0 3 -4 3325.43 95.86 0 3 5 94.6 4.05 0 3 -5 94.11 3.65 0 3 -5 91.07 3.72 0 -3 -5 98.15 3.8 0 3 6 10.93 1.36 0 3 -6 11.08 1.03 0 3 -6 9.76 1.14 0 -3 -6 10.17 1.24 0 3 7 7.13 1.18 0 3 -7 6.86 0.86 0 -3 -7 9.52 1.3 0 3 -7 5.9 1.1 0 3 8 59.91 3.27 0 -3 -8 61.47 3.35 0 3 -8 54.02 3.21 0 3 9 33.14 2.47 0 -3 -9 34.05 2.62 0 3 -9 31.56 2.53 0 3 10 10.74 1.47 0 3 -10 10.56 1.76 0 -3 -10 7.6 1.54 0 3 11 0.42 0.76 0 -3 -11 1.72 0.44 0 3 -11 1.8 0.44 0 -3 -11 1.07 1.06 0 3 -11 1.59 1.28 0 -3 -12 14.05 1.69 0 -3 -12 14.39 2.33 0 3 -12 12.57 2.29 0 -3 -12 13.39 0.82 0 3 -12 15.6 0.85 0 3 12 14.8 1.85 0 -3 -13 6.2 0.65 0 3 -13 6.32 0.66 0 3 -13 4.27 1.64 0 -3 -13 3.61 1.73 0 3 -14 82.26 5.47 0 -3 -14 80.95 5.36 0 -3 14 70.97 5.16 0 3 14 81.73 5.45 0 -3 -14 87.14 2.91 0 3 -14 86.91 2.93 0 3 14 82.79 2.76 0 3 -15 1.1 0.57 0 -3 -15 1.42 0.56 0 3 15 2.08 0.36 0 -3 -16 0.64 0.5 0 3 -16 0.51 0.51 0 3 -17 2.43 0.54 0 -3 -17 2.12 0.5 0 3 -17 2.44 0.51 0 3 -18 6.66 0.55 0 -3 -18 6.92 0.55 0 3 -18 7.63 0.59 0 3 18 6.31 0.48 0 3 -19 0.16 0.31 0 -3 -19 0.39 0.28 0 3 -19 0.16 0.29 0 3 19 0.13 0.26 0 4 0 13.28 1.12 0 4 1 6828.44 197.86 0 4 -1 6951.85 198.01 0 4 -2 0.71 0.28 0 -4 -2 0.49 0.3 0 4 2 1.23 0.56 0 4 -3 1161.95 34.87 0 -4 -3 1216.86 34.91 0 4 3 1224.8 35.05 0 4 -3 1188.6 35.43 0 4 4 11.14 1.35 0 4 -4 13.91 1.03 0 4 4 12.19 0.87 0 4 -4 11.22 1.13 0 4 5 227.17 8.29 0 -4 -5 231.28 7.65 0 4 -5 220.68 7.61 0 4 -5 227.23 7.77 0 4 6 4.54 1.08 0 4 -6 5.68 0.97 0 -4 -6 4.72 0.97 0 4 -6 5.85 0.95 0 4 7 493.08 16.52 0 4 -7 506.18 16.13 0 -4 -7 503.97 16.17 0 4 -7 500.72 15.77 0 4 8 24.01 2.14 0 4 -8 29.77 2.25 0 -4 -8 27.77 2.23 0 4 -8 28.61 1.84 0 4 9 14.67 1.7 0 -4 -9 10.61 1.67 0 4 10 0.44 0.82 0 -4 -10 0.47 1.17 0 4 -10 1.86 1.17 0 4 11 38.21 2.92 0 4 -11 39.66 3.19 0 -4 -11 41.73 3.25 0 4 -11 35.11 1.4 0 -4 -11 33.97 1.38 0 4 12 22.56 2.33 0 4 -12 23.2 1.11 0 -4 -12 25.05 1.13 0 4 -12 27.56 2.87 0 -4 -12 22.54 2.66 0 4 13 34.01 3.29 0 -4 -13 28.25 2.51 0 4 -13 33.59 3.23 0 -4 -13 35.82 3.38 0 -4 -13 33.05 1.4 0 4 -13 34.14 1.42 0 4 14 0.48 0.36 0 4 -14 0.5 0.51 0 -4 -14 -0.42 0.5 0 4 15 3.76 0.44 0 4 -15 4.49 0.61 0 -4 -15 3.83 0.58 0 4 -16 0.55 0.54 0 4 16 -0.07 0.28 0 4 -16 -0.03 0.46 0 -4 -16 0.58 0.46 0 4 -17 2.01 0.5 0 -4 -17 1.63 0.43 0 4 -17 2.9 0.47 0 4 -18 1.03 0.4 0 -4 -18 1.7 0.37 0 4 -19 2.58 0.35 0 5 0 0.68 0.6 0 5 1 31.06 1.85 0 5 -1 33.22 1.95 0 5 -2 811.92 22.76 0 5 2 821.57 22.44 0 -5 -3 24.28 1.19 0 5 -3 26.55 1.18 0 5 3 25.98 1.56 0 -5 3 22.83 1.19 0 5 3 24.11 1.2 0 -5 -4 288.78 9 0 5 -4 272.76 8.93 0 5 -4 284.36 9.64 0 5 4 290.31 9.06 0 5 5 146.11 6.14 0 -5 -5 144.55 5.3 0 5 -5 142.88 5.26 0 5 -5 161.61 5.84 0 5 5 144.13 4.96 0 5 6 246.69 9.23 0 -5 -6 245.03 8.39 0 5 -6 238.22 8.33 0 5 -6 242.93 8.6 0 5 7 45.37 3.07 0 -5 -7 39.82 2.51 0 5 -7 45.85 2.62 0 5 -7 43.85 2.58 0 5 8 10.35 1.61 0 -5 -8 8.19 1.34 0 5 -8 10.35 1.44 0 5 -8 6.98 1.17 0 -5 -9 9.44 1.48 0 5 -9 10.01 1.54 0 5 9 10.64 1.67 0 5 9 10.41 0.58 0 5 10 0.55 0.31 0 -5 -10 1.85 1.12 0 5 -10 1.39 1.06 0 5 10 2.75 1.08 0 5 10 0.63 0.3 0 5 -11 0.73 0.4 0 -5 -11 0.85 0.4 0 5 11 1.36 0.35 0 5 11 0.53 1.12 0 -5 -11 0.78 1.18 0 5 -11 1.31 1.16 0 5 12 7.97 1.68 0 -5 12 5.86 1.47 0 5 -12 7.9 0.64 0 -5 -12 7.04 0.59 0 5 12 9.25 0.61 0 5 12 8.37 1.61 0 -5 -12 7.74 1.74 0 5 -12 6.59 1.6 0 -5 -13 0.43 0.92 0 5 13 0.93 0.99 0 5 13 0.51 0.4 0 -5 -13 1.24 0.47 0 5 -13 0.62 0.45 0 5 -13 0.61 1.19 0 -5 -13 1.52 1.29 0 5 14 1.56 0.42 0 5 -14 0.91 0.46 0 -5 -14 1.58 0.47 0 5 15 4.36 0.46 0 5 15 4.08 0.51 0 5 -15 3.74 0.66 0 5 -15 3.23 0.52 0 -5 -15 3.03 0.49 0 5 -16 3.18 0.48 0 -5 -16 3.72 0.48 0 5 16 3.45 0.46 0 5 16 2.96 0.37 0 -5 -17 1.79 0.36 0 5 17 1.27 0.34 0 5 17 1.08 0.26 0 5 18 2.11 0.31 0 5 19 2.93 0.24 0 6 0 1.84 0.89 0 6 -1 759.87 23.29 0 6 1 751.09 23.12 0 6 2 1089.08 32.53 0 6 -2 1082.27 32.82 0 6 3 823.68 24.93 0 6 4 491.3 15.19 0 6 -4 489.95 15.1 0 6 -4 552.2 16.52 0 6 4 539.19 15.76 0 6 5 76.3 4.21 0 6 -5 78.28 3.15 0 6 -5 82.74 3.98 0 6 5 76.31 3.21 0 6 5 81.24 3.21 0 6 6 67.32 4 0 6 -6 64.55 3.04 0 6 7 138.82 4.32 0 6 7 153.29 6.75 0 6 -7 145.33 5.61 0 6 -7 147.7 6 0 6 8 19.52 0.86 0 6 -8 22.42 1.93 0 6 8 24.61 2.49 0 6 -8 18.34 1.74 0 6 9 7.45 0.53 0 6 9 7.46 0.52 0 6 9 5.33 1.16 0 6 9 6.47 1.54 0 6 -9 9.26 1.42 0 6 10 0.11 0.33 0 6 10 0.7 0.91 0 6 10 0.5 0.34 0 6 10 -1.4 1.11 0 6 -10 0.22 0.89 0 6 11 39.46 3.3 0 6 11 37.14 1.44 0 6 12 0.58 0.96 0 6 12 0.6 0.39 0 6 -12 0.03 0.37 0 6 13 1.15 0.41 0 6 -13 1.76 0.43 0 6 -14 2.47 0.44 0 6 -14 2.54 0.62 0 6 14 1.29 0.4 0 6 15 1.72 0.39 0 6 15 0.94 0.4 0 6 -16 1.97 0.49 0 6 16 2.3 0.35 0 6 16 1.7 0.37 0 6 -17 0.22 0.41 0 6 17 0.57 0.24 0 6 17 -0.2 0.28 0 6 -18 0.46 0.32 0 6 18 0.19 0.22 0 7 0 -0.15 0.97 0 7 1 66.94 3.5 0 7 -1 70.15 3.62 0 7 -2 37.88 2.62 0 7 2 36.13 2.36 0 7 3 0.51 0.73 0 7 4 39.29 2.23 0 7 -4 36.9 2.67 0 7 -5 195.62 7.67 0 7 5 189.81 6.74 0 7 6 0.78 1.13 0 7 -6 2.36 1.18 0 7 7 10.23 0.6 0 7 7 9.57 0.51 0 7 7 11.17 1.89 0 7 -7 8.89 1.42 0 7 8 8.21 0.54 0 7 8 8.89 0.58 0 7 8 8.02 1.65 0 7 -8 6.6 1.31 0 7 9 0.9 1.17 0 7 9 0.11 0.36 0 7 9 0.32 0.33 0 7 10 2.44 1.35 0 7 10 1.2 0.41 0 7 10 1.8 0.42 0 7 11 74.87 2.55 0 7 11 81.7 5 0 7 -12 2.28 0.58 0 7 12 1.66 0.44 0 7 -13 0.33 0.53 0 7 13 0.47 0.41 0 7 -14 -0.35 0.51 0 7 14 -0.06 0.38 0 7 -15 1.82 0.53 0 7 15 0.93 0.35 0 7 15 1.33 0.37 0 7 -16 0.61 0.43 0 7 16 0.67 0.32 0 7 16 0.68 0.29 0 7 -17 0.67 0.33 0 7 17 0.32 0.24 0 7 17 0.22 0.21 0 7 18 0.22 0.17 0 7 -18 0.78 0.24 0 8 0 119.7 5.43 0 8 1 2.25 1.02 0 8 -1 1.14 0.97 0 8 -2 35.76 2.73 0 8 2 36.71 2.5 0 8 3 1.49 0.36 0 8 3 0.15 0.8 0 8 -3 0.21 0.93 0 8 -3 0.32 0.28 0 8 -4 499.39 14.8 0 8 4 541.42 17.91 0 8 4 536.48 16.39 0 8 -5 8.62 1.6 0 8 -6 1.6 1.05 0 8 6 2.12 0.38 0 8 6 1.89 0.34 0 8 -6 2.23 0.32 0 8 6 1.97 0.32 0 8 6 2.06 1.28 0 8 -6 2.32 0.34 0 8 7 1.67 0.37 0 8 7 2.26 0.35 0 8 7 1.55 0.3 0 8 7 -0.31 1.26 0 8 -7 0.47 1.07 0 8 8 51.73 1.82 0 8 8 50.11 1.83 0 8 8 55.12 3.99 0 8 -8 50.41 1.79 0 8 9 0.34 0.35 0 8 9 0.03 0.39 0 8 9 0.33 1.36 0 8 -9 0.41 0.4 0 8 10 0.18 0.38 0 8 10 0.58 0.41 0 8 10 0.33 1.11 0 8 -10 0.38 0.47 0 8 11 6.89 0.6 0 8 -11 6.3 0.63 0 8 -12 48.86 1.84 0 8 12 49.44 1.8 0 8 13 2.28 0.43 0 8 -13 1.07 0.48 0 8 14 6.55 0.54 0 8 -14 8.36 0.64 0 8 15 2.59 0.39 0 8 15 3.35 0.4 0 8 -15 3.22 0.46 0 8 16 7.74 0.45 0 8 16 7.58 0.45 0 8 17 0.07 0.19 0 8 17 0.24 0.18 0 9 0 0.06 0.27 0 9 0 -0.21 1.03 0 9 0 0.34 0.29 0 9 1 40.84 1.42 0 9 -1 40.78 1.43 0 9 -1 40.67 3.01 0 9 1 43.59 2.96 0 9 1 37.45 1.44 0 9 -1 38.4 1.42 0 9 -2 19.19 0.88 0 9 2 21.49 0.94 0 9 -2 20.99 0.87 0 9 -2 23.13 2.32 0 9 2 22.65 2.07 0 9 -3 75.69 2.48 0 9 3 71.59 2.44 0 9 3 74.97 4.71 0 9 -3 78.07 2.42 0 9 -3 84.39 4.53 0 9 3 76.64 3.95 0 9 -4 5.95 0.5 0 9 4 7.34 0.49 0 9 -4 7.01 0.45 0 9 4 6.36 1.66 0 9 -4 5.65 0.44 0 9 -5 5.6 1.5 0 9 5 6.97 0.49 0 9 -5 8.19 0.56 0 9 -5 8.42 0.52 0 9 5 10.09 1.91 0 9 -5 7.09 0.49 0 9 -6 7.55 1.69 0 9 6 7.14 0.58 0 9 6 8.02 0.54 0 9 6 8.29 0.53 0 9 -6 7.17 0.6 0 9 -6 7.77 0.52 0 9 -6 7.44 0.52 0 9 7 5.19 0.55 0 9 7 6.55 0.52 0 9 7 6.03 0.48 0 9 7 6.04 1.57 0 9 -7 8.18 1.64 0 9 8 29.13 1.13 0 9 8 26.65 3.07 0 9 8 29.95 1.22 0 9 8 29.64 1.27 0 9 9 65.08 4.7 0 9 9 65.58 2.32 0 9 9 67.51 2.29 0 9 -10 2.62 0.47 0 9 10 1.14 0.43 0 9 10 1.87 0.44 0 9 11 1.65 0.41 0 9 -11 1.74 0.45 0 9 -12 7.95 0.61 0 9 12 7.81 0.58 0 9 13 1.29 0.37 0 9 14 0.65 0.35 0 9 14 0.83 0.32 0 9 15 1.41 0.32 0 9 -15 1.22 0.35 0 9 15 1.65 0.3 0 9 16 0.17 0.21 0 9 16 0.4 0.21 0 10 0 384.99 11.3 0 10 0 376.75 11.24 0 10 0 382.44 11.27 0 10 0 382.64 11.18 0 10 0 418.69 14.07 0 10 -1 248.97 7.49 0 10 -1 243.16 7.44 0 10 1 246.63 7.45 0 10 -1 250.54 7.47 0 10 1 263.5 7.48 0 10 -1 249.23 7.39 0 10 1 246.25 7.37 0 10 1 249.29 10.4 0 10 -1 260.32 10.14 0 10 1 268.72 9.94 0 10 2 59.16 3.68 0 10 -2 63.92 4.02 0 10 -2 55.61 1.97 0 10 -2 56.56 2 0 10 2 57.74 1.98 0 10 2 56.95 4.12 0 10 -2 59.89 1.93 0 10 -2 58.87 1.97 0 10 -3 3.52 1.55 0 10 3 3.97 0.43 0 10 -3 4.03 0.42 0 10 -3 3.63 0.4 0 10 -3 3.91 0.49 0 10 4 15.42 0.75 0 10 -4 13.59 0.77 0 10 -4 14.76 0.72 0 10 -4 14.8 0.73 0 10 5 1.72 0.44 0 10 -5 1.56 0.41 0 10 5 3.15 0.43 0 10 -5 2.49 0.39 0 10 5 2.06 0.38 0 10 5 1.04 1.28 0 10 -5 1.82 0.36 0 10 -6 1.8 0.37 0 10 6 1.42 0.38 0 10 -6 1.45 0.45 0 10 6 1.6 0.37 0 10 6 3.52 1.69 0 10 -6 4.32 1.61 0 10 7 14.52 0.73 0 10 -7 14.19 0.84 0 10 7 14.07 0.77 0 10 7 15.07 0.84 0 10 8 8.38 0.55 0 10 -8 8.72 0.69 0 10 8 9.36 0.63 0 10 8 9.7 0.68 0 10 -9 2.09 0.51 0 10 9 1.81 0.4 0 10 9 1.75 0.48 0 10 -10 4.84 0.57 0 10 10 5.39 0.52 0 10 10 5.21 0.56 0 10 -11 1.07 0.47 0 10 11 1.13 0.38 0 10 -12 4.42 0.51 0 10 12 4.24 0.43 0 10 -13 0.24 0.37 0 10 13 0.12 0.3 0 10 14 0.6 0.31 0 10 -14 0.52 0.32 0 10 14 0.66 0.27 0 10 15 -0.24 0.24 0 10 -15 0.21 0.26 0 11 0 0.27 1.05 0 11 0 -0.31 0.35 0 11 0 -0.1 0.31 0 11 0 -0.93 1.4 0 11 0 -0.35 0.3 0 11 -1 -0.56 1.37 0 11 -1 0.24 0.34 0 11 1 0.13 0.3 0 11 -1 0.05 0.31 0 11 1 -0.32 1.2 0 11 -1 1.18 1.12 0 11 -1 0.28 0.29 0 11 -2 0.29 1.26 0 11 -2 0.83 0.39 0 11 -2 0.27 0.31 0 11 2 0.51 0.33 0 11 2 -1 1.48 0 11 -2 0.71 0.32 0 11 -3 0.3 1.24 0 11 -3 1.02 0.36 0 11 3 1.49 0.36 0 11 -3 1.09 0.42 0 11 3 1.73 1.38 0 11 -3 1.53 0.36 0 11 -4 109.01 5.83 0 11 4 99.28 3.21 0 11 4 97.87 3.14 0 11 -4 98.05 3.18 0 11 4 91.22 5.83 0 11 -4 97.64 3.09 0 11 -4 94.12 3.11 0 11 5 2.01 0.42 0 11 -5 2.9 0.48 0 11 -5 3.32 0.42 0 11 5 2.85 0.44 0 11 5 3.94 1.58 0 11 5 2.95 0.5 0 11 -6 67.37 2.32 0 11 6 64.7 2.23 0 11 6 66.37 2.25 0 11 -7 7.97 0.65 0 11 7 8.9 0.56 0 11 7 7.82 0.57 0 11 7 7.94 0.64 0 11 -8 12.21 0.78 0 11 8 12.52 0.66 0 11 8 13.75 0.72 0 11 8 13.94 0.8 0 11 -9 0.03 0.4 0 11 9 0.55 0.35 0 11 9 0.25 0.41 0 11 10 1.15 0.35 0 11 -10 1.49 0.42 0 11 11 0.4 0.31 0 11 -11 0.06 0.39 0 11 12 0.17 0.28 0 11 -12 -0.17 0.36 0 11 -13 0.68 0.31 0 11 14 0.07 0.23 0 11 -14 0.68 0.26 0 12 0 25.89 1 0 12 0 25.29 1.05 0 12 1 16.35 0.84 0 12 1 16.25 0.79 0 12 -1 16.82 0.84 0 12 -1 15.98 0.74 0 12 -1 15.96 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-7 3.11 1.29 -2 7 7 2.92 0.33 -2 7 6 32.64 2.76 2 7 -6 34.76 2.63 -2 7 6 32.3 1.18 2 7 -5 165.29 6.89 -2 7 5 167.97 7.19 -2 7 4 80.89 4.35 2 7 -3 187.49 7.48 -2 7 3 195.88 7.68 -2 7 2 12.86 1.46 2 7 -2 14.89 1.66 -2 7 2 12.42 1.52 2 7 -1 14.11 1.63 -2 7 1 15.56 1.7 -2 7 1 17.18 1.69 -2 7 0 42.28 2.72 2 7 0 45.63 2.76 -2 7 -1 203.57 7.84 2 7 1 209.63 7.72 2 7 2 131.1 5.42 -2 7 -2 142.4 5.84 2 7 3 73.29 3.48 2 7 4 0.49 0.32 2 7 4 0.48 0.62 2 7 4 0.25 0.28 2 7 5 214.28 9.24 2 7 5 221.71 6.65 2 7 6 33.75 3 2 7 6 34.78 1.31 2 7 7 1.31 0.35 2 7 7 0.89 1.08 -2 7 -7 0.81 0.39 2 7 7 1.28 0.33 -2 7 -8 23.16 1.06 2 7 8 22.35 1 2 7 9 8.66 1.88 -2 7 -9 8.5 0.69 2 7 9 9.12 0.61 2 7 10 -0.62 1.14 2 7 10 0.22 0.35 -2 7 -10 0.37 0.52 -2 7 -11 9.2 0.77 -2 7 -12 15 0.93 -2 7 -13 7.9 0.72 -2 7 -14 0.34 0.5 -2 7 -15 0.85 0.42 2 7 15 1.83 0.31 -2 7 -16 -0.05 0.35 2 7 16 0.4 0.19 -2 7 -16 0.39 0.26 -2 7 -17 0.87 0.25 2 8 -18 1.33 0.23 -2 8 17 0.66 0.27 -2 8 16 0.62 0.27 -2 8 16 0.24 0.31 -2 8 15 0.47 0.3 2 8 -15 -0.27 0.41 -2 8 15 0.19 0.36 -2 8 14 5.73 0.48 2 8 -14 4.86 0.56 -2 8 14 6.24 0.56 2 8 -13 1.16 0.46 -2 8 13 1.62 0.39 2 8 -12 4.24 0.55 -2 8 12 3.84 0.47 -2 8 11 -0.65 1.07 -2 8 11 0.66 0.37 -2 8 10 324.67 9.4 -2 8 10 303.62 9.33 -2 8 10 315.74 9.27 -2 8 10 325.38 12.68 2 8 -10 305.96 11.67 -2 8 9 2.42 0.46 -2 8 9 1.62 0.36 -2 8 9 1.83 0.36 -2 8 9 1.86 1.21 2 8 -9 2.68 1.21 -2 8 8 9.53 0.63 -2 8 8 10.45 0.59 -2 8 8 8.7 0.56 2 8 -8 10.3 0.62 2 8 -7 0.73 1.13 2 8 -7 1.07 0.33 -2 8 7 1.3 0.29 -2 8 7 0.61 0.31 -2 8 7 0.28 1.05 -2 8 7 0.68 0.24 2 8 -6 145.86 6.37 -2 8 6 128 3.99 -2 8 6 128.79 4.04 -2 8 6 140.33 6.57 2 8 -6 129.87 4.01 -2 8 5 0.25 1.13 -2 8 5 0.17 0.28 -2 8 5 0.19 0.29 -2 8 4 6.35 0.47 -2 8 4 8.84 1.57 2 8 -4 7.62 1.55 2 8 -4 6.72 0.45 -2 8 3 2.92 1.15 2 8 -3 1.05 1.02 -2 8 2 111.93 5.43 2 8 -2 118.92 5.48 -2 8 2 114.27 3.54 -2 8 1 2.15 0.92 -2 8 1 3.95 1.09 2 8 -1 5.21 1.29 -2 8 1 4.14 0.38 2 8 0 52.27 1.79 -2 8 0 56.59 3.21 -2 8 0 55.69 3.29 2 8 0 50.24 3.15 -2 8 0 51.09 1.76 2 8 1 8.97 0.56 -2 8 -1 9.63 1.33 2 8 1 7.95 1.32 -2 8 -1 9.79 0.55 -2 8 -2 28.77 2.1 2 8 2 29.3 2.28 -2 8 -2 33.1 2.59 2 8 2 35.11 1.24 -2 8 -2 31.04 1.21 -2 8 -3 5.31 0.45 2 8 3 5.09 0.47 2 8 3 5.05 0.46 2 8 3 3.77 1.04 2 8 4 4.44 0.45 -2 8 -4 3.98 0.43 -2 8 -4 5.77 0.43 2 8 4 5.29 0.45 2 8 4 4.76 0.43 2 8 5 -0.25 0.34 2 8 5 -0.31 1.17 -2 8 -5 0.08 0.29 2 8 5 -0.03 0.3 2 8 6 4.62 0.44 2 8 6 4.17 1.48 -2 8 -6 3.99 0.41 -2 8 -6 4.31 0.46 2 8 7 9.63 0.63 2 8 7 10.04 0.65 2 8 7 11.18 2.13 -2 8 -7 9.07 0.64 2 8 8 15.98 0.83 2 8 8 15.84 0.85 2 8 8 13.06 2.16 -2 8 -8 15.8 0.87 2 8 9 19.66 0.95 2 8 9 18.75 0.93 2 8 9 20.24 2.63 -2 8 -9 18.49 0.97 -2 8 -10 82.47 2.8 2 8 10 85.31 2.8 2 8 10 81.3 2.75 -2 8 -11 1.57 0.57 2 8 11 2.84 0.5 -2 8 -12 0.55 0.49 -2 8 -13 0.67 0.49 -2 8 -14 0.93 0.43 2 8 14 1.21 0.35 -2 8 -15 3.35 0.42 2 8 15 3.17 0.32 -2 8 -15 2.46 0.35 -2 8 -16 7.98 0.41 -2 9 17 4.68 0.33 2 9 -17 5.04 0.36 -2 9 16 0.45 0.28 2 9 -16 0.7 0.32 -2 9 15 3.09 0.42 -2 9 14 0.87 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2 1.88 0.35 -2 9 2 2.41 1.07 2 9 -2 1.88 1.19 2 9 -1 51.4 1.76 2 9 -1 49.37 1.71 2 9 -1 49.06 1.67 -2 9 1 48.96 1.71 -2 9 1 46.79 3.28 2 9 -1 47.25 1.67 2 9 -1 55.69 3.53 2 9 0 -0.05 0.28 2 9 0 0.43 1.09 2 9 0 0.05 0.31 2 9 0 0.14 0.28 -2 9 0 -0.02 0.27 2 9 0 0.55 0.26 -2 9 0 -0.21 0.84 -2 9 0 0.09 0.23 2 9 1 75.52 2.45 2 9 1 72.08 2.38 -2 9 -1 73.55 2.4 -2 9 -1 72.48 2.33 -2 9 -1 70 3.86 2 9 1 76.02 4.12 2 9 1 69.82 2.38 2 9 2 2.47 0.42 -2 9 -2 1.68 0.37 2 9 2 1.64 0.35 2 9 2 2.05 0.37 2 9 2 2.55 1.04 -2 9 -2 1.99 0.31 -2 9 -3 -0.3 0.36 2 9 3 0.28 0.29 2 9 3 -0.03 0.33 2 9 3 0.72 0.8 -2 9 -3 0.29 0.28 2 9 4 68.54 2.29 -2 9 -4 67.89 2.23 2 9 4 67.47 2.32 -2 9 -4 67.33 2.32 -2 9 -5 33.13 1.35 2 9 5 32.88 1.32 2 9 5 37.4 3.45 -2 9 -5 34.6 1.29 -2 9 -6 8.7 0.63 -2 9 -6 7.05 0.57 2 9 6 8.26 0.61 2 9 7 42.92 1.58 2 9 7 41.07 1.59 -2 9 -7 39.16 1.52 2 9 8 60.95 2.14 2 9 8 62.11 2.16 2 9 8 58.7 4.51 -2 9 -8 59.09 2.11 -2 9 -9 43.26 1.66 2 9 9 44.52 1.68 2 9 9 45.48 1.68 -2 9 -10 6.99 0.62 2 9 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1.57 -2 10 5 44.73 1.64 2 10 -5 43.41 1.63 -2 10 5 42.16 3.56 2 10 -5 46.38 1.64 -2 10 5 45.22 1.54 2 10 -4 0.57 1.09 -2 10 4 1.37 0.39 2 10 -4 0.97 0.36 -2 10 4 0.97 0.3 2 10 -4 1.53 0.36 2 10 -4 1.38 0.35 -2 10 4 0.6 1.14 2 10 -4 0.87 0.31 -2 10 4 1.22 0.31 2 10 -3 1.67 1.11 -2 10 3 3.2 0.42 2 10 -3 2.29 0.41 2 10 -3 2.25 0.38 2 10 -3 2.45 0.38 -2 10 3 1.71 1.29 -2 10 3 2.44 0.33 2 10 -2 28.74 2.77 2 10 -2 22.11 1.02 -2 10 2 24.2 1 2 10 -2 24.02 1 2 10 -2 22.13 0.96 -2 10 2 18.13 2.32 -2 10 2 24.4 0.94 2 10 -1 22.21 2.37 2 10 -1 21.23 0.99 -2 10 1 21.7 0.92 2 10 -1 20.58 0.94 2 10 -1 21.53 0.91 -2 10 1 20.95 0.95 -2 10 1 23.18 2.36 -2 10 1 22.69 0.89 2 10 0 3.36 0.4 2 10 0 2.47 1.41 -2 10 0 3.15 0.36 2 10 0 2.32 0.42 2 10 0 2.9 0.44 -2 10 0 2.69 0.43 -2 10 0 3.04 1.08 -2 10 0 2.8 0.38 2 10 1 93.44 3.03 2 10 1 90.37 2.96 -2 10 -1 86.39 2.96 -2 10 -1 93.17 2.9 2 10 1 96.63 5 2 10 1 92.96 2.96 2 10 2 145.62 4.48 2 10 2 141.17 4.39 -2 10 -2 141.91 4.33 2 10 2 131.68 6.23 2 10 2 140.71 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0.44 0.29 -7 8 17 0.22 0.23 -7 8 16 3.36 0.35 -7 8 16 3.35 0.34 -7 8 16 3.33 0.41 -7 8 15 1.39 0.36 -7 8 15 0.91 0.33 -7 8 15 1.13 0.37 -7 8 14 0.18 0.35 -7 8 14 0.28 0.32 -7 8 14 0.21 0.39 -7 8 13 0.42 0.38 -7 8 13 0.19 0.35 -7 8 13 0.49 0.39 -7 8 12 64.57 2.31 -7 8 12 71.18 2.27 -7 8 12 65.87 2.32 7 8 -11 14.81 2.16 -7 8 11 14.59 2.15 -7 8 11 16.54 0.8 -7 8 11 15.71 0.82 -7 8 11 15.32 0.83 7 8 -10 19.8 2.53 -7 8 10 22.33 2.55 7 8 -10 21.94 1 -7 8 10 22.37 0.95 -7 8 10 20.22 0.96 -7 8 10 19.86 0.95 7 8 -9 6.06 1.7 -7 8 9 5.13 1.48 7 8 -9 6.62 0.58 -7 8 9 6.97 0.53 -7 8 9 6.29 0.51 -7 8 9 6.71 0.57 7 8 -8 82.93 5.03 -7 8 8 90.79 4.92 -7 8 8 91.86 2.85 7 8 -8 87.64 2.9 -7 8 8 84.68 2.83 -7 8 8 89.47 2.88 -7 8 7 25.9 1.05 7 8 -7 27.64 1.12 -7 8 7 25.44 1.02 7 8 -6 322.77 9.93 -7 8 6 335.62 9.86 -7 8 6 320.13 11.9 -7 8 6 331.44 9.82 7 8 -6 343.51 9.89 7 8 -5 0.68 0.4 -7 8 5 0.5 0.33 7 8 -5 0.89 0.35 -7 8 5 1.11 0.72 -7 8 5 0.5 0.32 -7 8 4 36.91 1.38 -7 8 4 37.28 1.36 7 8 -4 38.61 1.42 -7 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0.44 -17 -2 9 0.95 0.38 -17 2 8 1.3 0.45 -17 -2 8 1.34 0.47 -17 -2 8 1.88 0.42 -17 2 7 0.97 0.45 -17 -2 7 0.62 0.45 -17 -2 6 0.27 0.38 -17 2 6 0.57 0.39 -17 2 6 0.24 0.43 -17 -2 6 0.03 0.44 -17 -2 5 0.62 0.39 -17 2 5 -0.07 0.39 -17 2 5 1.02 0.44 -17 -2 5 0.83 0.45 -17 -2 4 1.32 0.4 -17 2 4 1.11 0.41 -17 2 4 1.58 0.44 -17 -2 4 0.9 0.41 -17 -2 4 1.28 0.41 -17 -2 3 1.46 0.42 -17 2 3 1.55 0.4 -17 2 3 2.18 0.45 -17 -2 3 1.63 0.42 -17 -2 3 1.78 0.41 -17 -2 2 6.74 0.51 -17 2 2 7.01 0.52 -17 2 2 7.3 0.54 -17 -2 2 5.67 0.5 -17 -2 2 5.68 0.48 -17 -2 1 2.36 0.39 -17 2 1 1.84 0.39 -17 2 1 0.39 0.37 -17 -2 1 0.84 0.36 -17 -2 1 1.04 0.32 -17 2 0 0.17 0.32 -17 -2 0 0.03 0.3 -17 2 -1 0.54 0.26 -17 -2 -1 0.19 0.25 -17 -3 16 0.95 0.25 -17 -3 15 0.31 0.28 -17 -3 14 3.91 0.39 -17 3 14 3.01 0.45 -17 -3 14 4.42 0.44 -17 -3 13 -0.02 0.33 -17 3 13 1.24 0.45 -17 -3 13 0.49 0.41 -17 3 12 7.23 0.6 -17 -3 12 6.88 0.59 -17 3 11 1.16 0.51 -17 -3 11 0.9 0.44 17 3 -10 1.87 0.33 -17 3 10 0.78 0.52 -17 -3 10 1.25 0.47 -17 3 9 1 0.42 -17 -3 9 0.65 0.41 -17 3 8 0.82 0.41 -17 -3 8 0.88 0.41 -17 3 7 0.59 0.41 -17 -3 7 0.42 0.39 -17 3 6 2.07 0.43 -17 -3 6 1.33 0.41 -17 -3 6 1.66 0.41 -17 3 6 1.57 0.4 -17 3 5 1.87 0.43 -17 -3 5 2.63 0.44 -17 -3 5 1.66 0.4 -17 3 5 1.01 0.39 -17 -3 4 0.26 0.39 -17 3 4 -0.29 0.38 -17 -3 4 0.2 0.37 -17 -3 4 0.02 0.37 -17 3 4 -0.27 0.36 -17 -3 3 1.19 0.39 -17 3 3 0.68 0.37 -17 -3 3 0.68 0.36 -17 -3 3 0.74 0.34 -17 3 3 0.75 0.35 -17 -3 2 0.84 0.36 -17 3 2 0.41 0.33 -17 -3 2 0.81 0.35 -17 -3 2 1.13 0.35 -17 3 2 1.6 0.34 -17 3 1 -0.12 0.3 -17 -3 1 0.07 0.3 -17 -3 1 -0.11 0.3 -17 -3 0 0.67 0.27 -17 -3 0 1.35 0.28 -17 -3 -1 0.8 0.21 -17 -4 16 0.68 0.21 17 4 -16 0.5 0.21 -17 -4 15 12.83 0.57 -17 -4 14 0.45 0.29 -17 -4 14 -0.13 0.29 -17 -4 13 0.32 0.31 -17 -4 13 1.12 0.35 -17 -4 12 0.47 0.34 -17 -4 12 0.74 0.37 17 4 -12 0.69 0.33 -17 -4 11 0.69 0.36 -17 4 11 2 0.46 -17 -4 11 1.94 0.41 17 4 -11 1.15 0.32 -17 -4 10 1.01 0.38 -17 4 10 1.04 0.43 -17 -4 10 1.06 0.41 17 4 -10 1.22 0.3 -17 -4 9 0.46 0.35 17 4 -9 0.64 0.27 -17 4 9 -0.44 0.44 -17 -4 9 -0.39 0.42 -17 4 8 0.98 0.38 -17 -4 8 0.67 0.37 -17 4 7 0.09 0.35 -17 -4 7 0.29 0.34 -17 -4 7 -0.61 0.34 -17 4 6 1.21 0.37 -17 -4 6 0.37 0.34 17 4 -6 0.64 0.31 -17 -4 6 0.39 0.33 -17 4 5 0.1 0.34 -17 -4 5 0.3 0.34 -17 -4 5 -0.07 0.31 17 4 -5 0.54 0.27 -17 -4 4 0.96 0.34 -17 -4 4 0.56 0.33 -17 -4 3 0.61 0.32 -17 -4 3 0.97 0.31 -17 -4 2 1.63 0.31 -17 -4 1 0.07 0.28 -17 -4 1 0.14 0.23 -17 -4 0 0.47 0.25 -17 -5 15 4.64 0.3 17 5 -15 4.06 0.31 -17 -5 14 1.73 0.27 17 5 -14 1.69 0.28 -17 -5 13 1.41 0.3 17 5 -13 1.67 0.31 -17 -5 12 0.71 0.31 -17 -5 12 1.09 0.27 17 5 -12 0.68 0.29 -17 -5 11 2.42 0.38 -17 -5 11 2.22 0.33 17 5 -11 1.86 0.31 -17 -5 10 0.63 0.34 17 5 -10 0.38 0.27 -17 -5 10 0.82 0.32 17 5 -9 0.22 0.25 -17 -5 9 0.57 0.33 -17 -5 9 0.48 0.26 -17 -5 8 3.15 0.38 -17 -5 8 2.87 0.32 -17 -5 7 0.05 0.29 17 5 -7 -0.02 0.31 -17 -5 7 -0.02 0.26 -17 -5 6 0.58 0.28 17 5 -6 0.63 0.28 -17 -5 6 0.18 0.26 -17 -5 5 0.08 0.25 17 5 -5 0.21 0.26 -17 -5 5 0.39 0.25 -17 -5 4 0.24 0.36 -17 -5 4 0.23 0.23 17 5 -4 0.06 0.21 -17 -5 3 0.57 0.34 -17 -5 3 0.52 0.22 -17 -5 2 1.21 0.34 -17 -6 13 0.01 0.2 17 6 -13 -0.26 0.21 -17 -6 12 0.9 0.26 17 6 -12 0.47 0.25 17 6 -11 2.47 0.3 17 6 -10 2.99 0.32 17 6 -9 2.98 0.3 17 6 -8 0.73 0.31 17 6 -7 2.03 0.33 17 6 -6 0.1 0.25 17 6 -5 0.11 0.24 17 6 -4 0.5 0.21 17 7 -11 0.87 0.24 17 7 -10 0.2 0.25 17 7 -10 0.28 0.19 17 7 -9 4.74 0.36 17 7 -8 2.96 0.32 17 7 -7 0.17 0.24 17 7 -6 0.19 0.22 17 7 -5 0.57 0.21 -18 0 15 -0.87 0.33 -18 0 14 1.62 0.4 -18 0 13 1.07 0.43 -18 0 12 0.93 0.45 -18 0 11 0.02 0.47 -18 0 10 0.84 0.47 -18 0 9 0.61 0.42 -18 0 8 20.21 0.91 -18 0 7 -0.16 0.41 -18 0 7 0.31 0.36 -18 0 6 13.87 0.72 -18 0 6 13.3 0.7 -18 0 5 -0.19 0.38 -18 0 5 -0.31 0.38 -18 0 4 1.18 0.37 -18 0 4 0.62 0.35 -18 0 3 -0.32 0.34 -18 0 3 0.07 0.31 -18 0 2 2.46 0.35 -18 0 1 -0.03 0.27 -18 -1 15 0.51 0.2 -18 -1 15 -0.12 0.3 -18 -1 14 0.38 0.23 -18 -1 14 0.63 0.37 -18 -1 13 0.67 0.26 -18 -1 13 1.91 0.44 -18 -1 12 0.07 0.27 -18 -1 12 0.71 0.44 -18 -1 11 5.87 0.55 -18 -1 11 4.99 0.42 -18 -1 10 -0.84 0.48 -18 -1 10 0.26 0.28 -18 -1 9 1.56 0.43 -18 -1 8 3.52 0.47 -18 -1 7 -0.02 0.35 -18 -1 7 0.29 0.39 -18 -1 6 7.44 0.52 -18 -1 6 8.71 0.58 -18 -1 5 7.64 0.52 -18 -1 5 8.38 0.55 -18 -1 4 0.16 0.31 -18 -1 4 0.42 0.37 -18 -1 3 6.69 0.46 -18 -1 3 7.96 0.5 -18 1 2 0.11 0.28 -18 -1 2 0.11 0.29 -18 1 1 0.95 0.26 -18 -1 1 0.85 0.25 -18 -2 15 2.28 0.24 -18 -2 14 1.32 0.26 -18 2 14 0.99 0.33 -18 -2 14 0.97 0.33 -18 -2 13 0.63 0.27 -18 2 13 1.09 0.39 -18 -2 13 0.61 0.36 18 2 -13 0.11 0.2 -18 2 12 2.82 0.46 -18 -2 12 2.4 0.43 -18 -2 12 1.78 0.33 -18 2 11 1.12 0.44 -18 -2 11 0.82 0.45 -18 -2 11 0.13 0.31 -18 2 10 -0.52 0.45 -18 -2 10 0.5 0.42 -18 -2 10 0.21 0.29 -18 2 9 0.7 0.43 -18 -2 9 1.21 0.4 -18 -2 8 -0.1 0.35 -18 2 8 0.02 0.36 -18 2 8 1.33 0.39 -18 -2 8 0.83 0.38 -18 -2 7 0.61 0.36 -18 2 7 0.76 0.33 -18 2 7 1.19 0.39 -18 -2 7 1.21 0.37 -18 -2 6 2.56 0.39 -18 2 6 2.17 0.38 -18 2 6 2.26 0.4 -18 -2 6 2.81 0.4 -18 -2 5 -0.11 0.32 -18 2 5 -0.16 0.33 -18 2 5 -0.11 0.34 -18 -2 5 -0.09 0.33 -18 -2 4 1.75 0.34 -18 2 4 1.78 0.32 -18 2 4 0.85 0.34 -18 -2 4 0.88 0.33 -18 -2 3 2.06 0.33 -18 2 3 2.17 0.32 -18 2 3 1.39 0.32 -18 -2 3 1.07 0.32 -18 2 2 0.29 0.26 -18 -2 2 0.63 0.27 -18 2 1 0.11 0.2 -18 -2 1 0.28 0.21 -18 -3 14 2.88 0.3 -18 3 13 0.34 0.32 -18 -3 13 0.49 0.31 -18 3 12 5.54 0.46 -18 -3 12 5.86 0.45 -18 3 11 3.15 0.44 -18 -3 11 2.23 0.4 -18 3 10 0.76 0.41 -18 -3 10 0.21 0.38 -18 -3 9 0.51 0.29 -18 3 9 1.06 0.3 -18 3 9 -0.16 0.42 -18 -3 9 0.68 0.38 -18 -3 8 0.05 0.3 -18 3 8 0.14 0.29 -18 3 8 0.88 0.35 -18 -3 8 0.89 0.34 -18 -3 7 1.38 0.33 -18 3 7 1.41 0.33 -18 3 7 2.23 0.37 -18 -3 7 1.78 0.35 -18 -3 6 -0.02 0.29 -18 3 6 0.02 0.28 -18 3 6 0.35 0.32 -18 -3 6 0.35 0.32 -18 -3 5 2.97 0.34 -18 3 5 3.32 0.35 -18 3 5 3.43 0.36 -18 -3 5 3.65 0.38 -18 -3 4 0.87 0.27 -18 3 4 0.21 0.28 -18 -3 4 0.2 0.27 -18 -3 3 0.21 0.25 -18 -3 2 0.78 0.22 -18 -4 13 3.05 0.29 -18 -4 12 0.92 0.25 -18 -4 12 0.2 0.25 -18 -4 11 3.79 0.31 -18 -4 11 5.38 0.37 -18 -4 10 0.09 0.24 -18 -4 10 1.05 0.32 -18 -4 9 1.84 0.28 -18 -4 9 2.06 0.35 18 4 -8 0.29 0.22 -18 -4 8 0.05 0.25 -18 -4 8 -0.49 0.33 -18 -4 7 3.62 0.32 18 4 -7 3.42 0.28 -18 -4 7 3.89 0.37 -18 -4 6 1.85 0.28 -18 -4 6 2.4 0.3 -18 -4 5 0.54 0.23 -18 -4 5 0.32 0.23 -18 -4 4 0.39 0.2 18 5 -9 0.68 0.23 18 5 -8 4.36 0.32 -19 0 14 -0.56 0.23 -19 0 13 0.71 0.27 -19 0 12 1.14 0.32 -19 0 11 4.09 0.41 -19 0 10 -0.16 0.25 -19 0 10 0.87 0.36 -19 0 9 0.09 0.25 -19 0 9 -0.93 0.36 -19 0 8 -0.26 0.26 -19 0 8 -0.67 0.35 -19 0 7 0.18 0.25 -19 0 7 0.39 0.3 -19 0 6 -0.07 0.24 -19 0 6 0.11 0.28 -19 0 5 7.83 0.41 -19 0 5 7.56 0.42 -19 0 4 -0.14 0.22 -19 1 13 2.07 0.3 -19 -1 13 2 0.29 -19 -1 12 0.66 0.3 -19 -1 11 0.56 0.25 -19 1 11 0.41 0.24 -19 -1 10 2.17 0.29 -19 1 10 2.07 0.29 -19 -1 9 0.03 0.26 -19 1 9 -0.03 0.27 -19 -1 9 -0.58 0.36 -19 -1 8 0.55 0.27 -19 1 8 0.43 0.28 -19 -1 8 -0.19 0.37 -19 -1 7 0.15 0.24 -19 1 7 0.18 0.25 -19 1 7 0.66 0.29 -19 -1 7 0.66 0.29 -19 -1 6 0.17 0.24 -19 1 6 0.55 0.23 -19 1 6 0.07 0.26 -19 -1 6 0.88 0.27 -19 1 5 3.98 0.32 -19 -1 5 3.68 0.32 -19 1 4 1.37 0.22 -19 -1 4 0.85 0.22 -19 2 12 0.7 0.27 -19 -2 12 0.73 0.26 -19 2 11 4.67 0.37 -19 -2 11 4.51 0.36 -19 -2 10 -0.17 0.23 -19 2 10 0.13 0.21 -19 2 10 1.41 0.33 -19 -2 10 0.86 0.31 -19 -2 9 0.92 0.24 -19 2 9 0.71 0.24 -19 2 9 0.88 0.33 -19 -2 9 0.27 0.3 -19 2 8 3.1 0.3 -19 2 8 3.82 0.38 -19 -2 8 3.4 0.37 -19 -2 7 0.07 0.21 -19 2 7 -0.06 0.22 -19 -2 7 -0.4 0.29 -19 2 6 0.98 0.25 -19 -2 6 0.4 0.23 -19 2 5 1.26 0.23 -19 -2 5 0.95 0.22 -19 -3 10 0.84 0.24 -19 -3 9 2.12 0.27 -19 -3 8 0.54 0.24 -19 -3 7 0.13 0.22 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 C009 N001 C00O 119.64(12) . . ? C009 N001 C00V 122.92(12) . . ? C00V N001 C00O 115.84(12) . . ? C008 N002 C00R 121.15(12) . . ? C008 N002 C00Z 122.25(12) . . ? C00Z N002 C00R 116.10(12) . . ? C006 C003 C00R 121.59(12) . . ? C007 C003 C006 118.11(12) . . ? C007 C003 C00R 120.27(12) . . ? C00E C004 C00V 121.61(13) . . ? C00K C004 C00E 118.60(14) . . ? C00K C004 C00V 119.79(13) . . ? C00H C005 C00O 119.64(13) . . ? C00H C005 C00S 118.15(14) . . ? C00S C005 C00O 122.20(13) . . ? C003 C006 H006 119.8 . . ? C00T C006 C003 120.42(13) . . ? C00T C006 H006 119.8 . . ? C003 C007 H007 119.4 . . ? C003 C007 C00L 121.27(13) . . ? C00L C007 H007 119.4 . . ? N002 C008 C00D 121.29(12) . . ? N002 C008 C00I 121.53(12) . . ? C00D C008 C00I 117.18(12) . . ? N001 C009 C00B 120.72(12) . . ? N001 C009 C00G 122.31(12) . . ? C00B C009 C00G 116.96(12) . . ? C00C C00A C00Y 119.61(13) . . ? C00P C00A C00C 118.27(13) . . ? C00P C00A C00Y 122.09(13) . . ? C009 C00B H00B 119.3 . . ? C00C C00B C009 121.48(12) . . ? C00C C00B H00B 119.3 . . ? C00A C00C H00C 119.5 . . ? C00B C00C C00A 121.09(13) . . ? C00B C00C H00C 119.5 . . ? C008 C00D H00J 119.5 . . ? C00M C00D C008 121.02(13) . . ? C00M C00D H00J 119.5 . . ? C004 C00E H00E 119.5 . . ? C012 C00E C004 121.09(16) . . ? C012 C00E H00E 119.5 . . ? C00J C00F C00W 118.69(14) . . ? C00J C00F C00Z 122.37(13) . . ? C00W C00F C00Z 118.90(14) . . ? C009 C00G H00G 119.4 . . ? C00P C00G C009 121.20(13) . . ? C00P C00G H00G 119.4 . . ? C005 C00H H00H 119.7 . . ? C005 C00H C010 120.64(15) . . ? C010 C00H H00H 119.7 . . ? C008 C00I H00L 119.4 . . ? C00X C00I C008 121.13(13) . . ? C00X C00I H00L 119.4 . . ? C00F C00J H00M 119.9 . . ? C00F C00J C016 120.24(17) . . ? C016 C00J H00M 119.9 . . ? C004 C00K H00K 120.1 . . ? C004 C00K C011 119.81(17) . . ? C011 C00K H00K 120.1 . . ? C007 C00L H00N 120.1 . . ? C00U C00L C007 119.72(14) . . ? C00U C00L H00N 120.1 . . ? C00D C00M H00O 119.4 . . ? C00D C00M C00N 121.17(14) . . ? C00N C00M H00O 119.4 . . ? C00M C00N C019 120.61(16) . . ? C00X C00N C00M 118.36(14) . . ? C00X C00N C019 121.03(16) . . ? N001 C00O C005 114.63(11) . . ? N001 C00O H00A 108.6 . . ? N001 C00O H00D 108.6 . . ? C005 C00O H00A 108.6 . . ? C005 C00O H00D 108.6 . . ? H00A C00O H00D 107.6 . . ? C00A C00P H00P 119.5 . . ? C00G C00P C00A 120.98(12) . . ? C00G C00P H00P 119.5 . . ? N002 C00R C003 114.68(11) . . ? N002 C00R H00Q 108.6 . . ? N002 C00R H00R 108.6 . . ? C003 C00R H00Q 108.6 . . ? C003 C00R H00R 108.6 . . ? H00Q C00R H00R 107.6 . . ? C005 C00S H00S 119.5 . . ? C005 C00S C015 120.96(16) . . ? C015 C00S H00S 119.5 . . ? C006 C00T H00T 119.7 . . ? C00U C00T C006 120.56(13) . . ? C00U C00T H00T 119.7 . . ? C00L C00U H00U 120.1 . . ? C00T C00U C00L 119.89(13) . . ? C00T C00U H00U 120.1 . . ? N001 C00V C004 114.24(11) . . ? N001 C00V H00F 108.7 . . ? N001 C00V H00I 108.7 . . ? C004 C00V H00F 108.7 . . ? C004 C00V H00I 108.7 . . ? H00F C00V H00I 107.6 . . ? C00F C00W H00W 119.4 . . ? C013 C00W C00F 121.20(19) . . ? C013 C00W H00W 119.4 . . ? C00I C00X C00N 121.13(14) . . ? C00I C00X H00X 119.4 . . ? C00N C00X H00X 119.4 . . ? N00Q C00Y C00A 177.67(17) . . ? N002 C00Z C00F 114.81(12) . . ? N002 C00Z H00V 108.6 . . ? N002 C00Z H00Y 108.6 . . ? C00F C00Z H00V 108.6 . . ? C00F C00Z H00Y 108.6 . . ? H00V C00Z H00Y 107.5 . . ? C00H C010 H010 119.8 . . ? C017 C010 C00H 120.37(16) . . ? C017 C010 H010 119.8 . . ? C00K C011 H011 119.7 . . ? C014 C011 C00K 120.69(18) . . ? C014 C011 H011 119.7 . . ? C00E C012 H012 120.0 . . ? C014 C012 C00E 120.03(18) . . ? C014 C012 H012 120.0 . . ? C00W C013 H013 120.0 . . ? C00W C013 C018 120.08(19) . . ? C018 C013 H013 120.0 . . ? C011 C014 H014 120.1 . . ? C012 C014 C011 119.78(17) . . ? C012 C014 H014 120.1 . . ? C00S C015 H015 119.8 . . ? C017 C015 C00S 120.36(16) . . ? C017 C015 H015 119.8 . . ? C00J C016 H016 120.2 . . ? C018 C016 C00J 119.52(19) . . ? C018 C016 H016 120.2 . . ? C010 C017 H017 120.3 . . ? C015 C017 C010 119.48(16) . . ? C015 C017 H017 120.3 . . ? C013 C018 C016 120.25(17) . . ? C013 C018 H018 119.9 . . ? C016 C018 H018 119.9 . . ? N01A C019 C00N 179.4(3) . . ? 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 N001 C009 1.3738(17) . ? N001 C00O 1.4649(18) . ? N001 C00V 1.4510(19) . ? N002 C008 1.3686(17) . ? N002 C00R 1.4566(18) . ? N002 C00Z 1.4533(19) . ? C003 C006 1.3850(18) . ? C003 C007 1.3779(19) . ? C003 C00R 1.5143(18) . ? C004 C00E 1.382(2) . ? C004 C00K 1.379(2) . ? C004 C00V 1.512(2) . ? C005 C00H 1.376(2) . ? C005 C00O 1.5119(19) . ? C005 C00S 1.380(2) . ? C006 H006 0.9300 . ? C006 C00T 1.382(2) . ? C007 H007 0.9300 . ? C007 C00L 1.384(2) . ? C008 C00D 1.4036(18) . ? C008 C00I 1.4112(19) . ? C009 C00B 1.4020(19) . ? C009 C00G 1.4093(18) . ? C00A C00C 1.3914(19) . ? C00A C00P 1.391(2) . ? C00A C00Y 1.429(2) . ? C00B H00B 0.9300 . ? C00B C00C 1.3673(19) . ? C00C H00C 0.9300 . ? C00D H00J 0.9300 . ? C00D C00M 1.371(2) . ? C00E H00E 0.9300 . ? C00E C012 1.377(2) . ? C00F C00J 1.380(2) . ? C00F C00W 1.386(2) . ? C00F C00Z 1.508(2) . ? C00G H00G 0.9300 . ? C00G C00P 1.372(2) . ? C00H H00H 0.9300 . ? C00H C010 1.380(2) . ? C00I H00L 0.9300 . ? C00I C00X 1.367(2) . ? C00J H00M 0.9300 . ? C00J C016 1.387(2) . ? C00K H00K 0.9300 . ? C00K C011 1.391(3) . ? C00L H00N 0.9300 . ? C00L C00U 1.367(2) . ? C00M H00O 0.9300 . ? C00M C00N 1.391(2) . ? C00N C00X 1.388(2) . ? C00N C019 1.433(2) . ? C00O H00A 0.9700 . ? C00O H00D 0.9700 . ? C00P H00P 0.9300 . ? N00Q C00Y 1.144(2) . ? C00R H00Q 0.9700 . ? C00R H00R 0.9700 . ? C00S H00S 0.9300 . ? C00S C015 1.381(2) . ? C00T H00T 0.9300 . ? C00T C00U 1.365(2) . ? C00U H00U 0.9300 . ? C00V H00F 0.9700 . ? C00V H00I 0.9700 . ? C00W H00W 0.9300 . ? C00W C013 1.361(3) . ? C00X H00X 0.9300 . ? C00Z H00V 0.9700 . ? C00Z H00Y 0.9700 . ? C010 H010 0.9300 . ? C010 C017 1.375(3) . ? C011 H011 0.9300 . ? C011 C014 1.365(3) . ? C012 H012 0.9300 . ? C012 C014 1.365(3) . ? C013 H013 0.9300 . ? C013 C018 1.365(3) . ? C014 H014 0.9300 . ? C015 H015 0.9300 . ? C015 C017 1.356(3) . ? C016 H016 0.9300 . ? C016 C018 1.383(3) . ? C017 H017 0.9300 . ? C018 H018 0.9300 . ? C019 N01A 1.140(2) . ? 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 N001 C009 C00B C00C 179.01(12) . . . . ? N001 C009 C00G C00P -179.70(12) . . . . ? N002 C008 C00D C00M 178.82(12) . . . . ? N002 C008 C00I C00X -179.35(13) . . . . ? C003 C006 C00T C00U 0.3(2) . . . . ? C003 C007 C00L C00U 1.1(2) . . . . ? C004 C00E C012 C014 -0.7(3) . . . . ? C004 C00K C011 C014 0.1(2) . . . . ? C005 C00H C010 C017 0.3(3) . . . . ? C005 C00S C015 C017 0.5(3) . . . . ? C006 C003 C007 C00L -1.8(2) . . . . ? C006 C003 C00R N002 33.65(18) . . . . ? C006 C00T C00U C00L -1.1(2) . . . . ? C007 C003 C006 C00T 1.1(2) . . . . ? C007 C003 C00R N002 -148.35(13) . . . . ? C007 C00L C00U C00T 0.4(2) . . . . ? C008 N002 C00R C003 84.64(16) . . . . ? C008 N002 C00Z C00F 90.16(17) . . . . ? C008 C00D C00M C00N 0.6(2) . . . . ? C008 C00I C00X C00N 0.5(2) . . . . ? C009 N001 C00O C005 79.79(16) . . . . ? C009 N001 C00V C004 90.73(16) . . . . ? C009 C00B C00C C00A 0.6(2) . . . . ? C009 C00G C00P C00A 0.8(2) . . . . ? C00B C009 C00G C00P -0.32(19) . . . . ? C00C C00A C00P C00G -0.6(2) . . . . ? C00D C008 C00I C00X -0.3(2) . . . . ? C00D C00M C00N C00X -0.3(2) . . . . ? C00D C00M C00N C019 -179.46(14) . . . . ? C00E C004 C00K C011 -0.1(2) . . . . ? C00E C004 C00V N001 -26.7(2) . . . . ? C00E C012 C014 C011 0.7(3) . . . . ? C00F C00J C016 C018 -0.3(3) . . . . ? C00F C00W C013 C018 0.6(3) . . . . ? C00G C009 C00B C00C -0.37(18) . . . . ? C00H C005 C00O N001 -158.38(13) . . . . ? C00H C005 C00S C015 1.2(2) . . . . ? C00H C010 C017 C015 1.4(3) . . . . ? C00I C008 C00D C00M -0.23(18) . . . . ? C00J C00F C00W C013 -1.2(2) . . . . ? C00J C00F C00Z N002 -22.7(2) . . . . ? C00J C016 C018 C013 -0.4(3) . . . . ? C00K C004 C00E C012 0.4(2) . . . . ? C00K C004 C00V N001 153.13(13) . . . . ? C00K C011 C014 C012 -0.4(3) . . . . ? C00M C00N C00X C00I -0.2(2) . . . . ? C00O N001 C009 C00B -13.39(18) . . . . ? C00O N001 C009 C00G 165.96(12) . . . . ? C00O N001 C00V C004 -74.78(16) . . . . ? C00O C005 C00H C010 179.31(14) . . . . ? C00O C005 C00S C015 -179.77(14) . . . . ? C00P C00A C00C C00B -0.09(19) . . . . ? C00R N002 C008 C00D -9.68(18) . . . . ? C00R N002 C008 C00I 169.33(12) . . . . ? C00R N002 C00Z C00F -81.81(16) . . . . ? C00R C003 C006 C00T 179.14(13) . . . . ? C00R C003 C007 C00L -179.86(13) . . . . ? C00S C005 C00H C010 -1.7(2) . . . . ? C00S C005 C00O N001 22.6(2) . . . . ? C00S C015 C017 C010 -1.9(3) . . . . ? C00V N001 C009 C00B -178.38(12) . . . . ? C00V N001 C009 C00G 0.98(19) . . . . ? C00V N001 C00O C005 -114.19(14) . . . . ? C00V C004 C00E C012 -179.83(14) . . . . ? C00V C004 C00K C011 -179.91(14) . . . . ? C00W C00F C00J C016 1.1(2) . . . . ? C00W C00F C00Z N002 159.59(13) . . . . ? C00W C013 C018 C016 0.2(3) . . . . ? C00Y C00A C00C C00B -178.28(13) . . . . ? C00Y C00A C00P C00G 177.54(13) . . . . ? C00Z N002 C008 C00D 178.74(12) . . . . ? C00Z N002 C008 C00I -2.2(2) . . . . ? C00Z N002 C00R C003 -103.29(14) . . . . ? C00Z C00F C00J C016 -176.70(15) . . . . ? C00Z C00F C00W C013 176.63(15) . . . . ? C019 C00N C00X C00I 178.92(15) . . . . ?