#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:48:31 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294473 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572086.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_1572086 loop_ _publ_author_name 'Chen, Zhao-Nian' 'Zhang, Le-Ping' 'Wu, Huai-Li' 'Qi, Qiao-Yan' 'Yan, Meng' 'Tian, Jia' 'Yang, Guan-Yu' 'Li, Zhan-Ting' 'Yang, Bo' _publ_section_title ; Accurate construction of monolayer, bilayer, sandwich bilayer, four-layer, multi-layer and chiral bilayer 2D pillararene-type supramolecular networks. ; _journal_issue 33 _journal_name_full 'Chemical science' _journal_page_first 13191 _journal_page_last 13200 _journal_paper_doi 10.1039/d4sc03022b _journal_volume 15 _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_moiety 'C146 H144 Cu4 N4 O32, C3 H7 N O, 2(H2 O), 5[C3H7NO], 6[H2O]' _chemical_formula_sum 'C164 H202 Cu4 N10 O46' _chemical_formula_weight 3303.50 _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 mixed _audit_creation_date 2024-06-18 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-07-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.044(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.1284(9) _cell_length_b 21.1102(19) _cell_length_c 35.055(3) _cell_measurement_reflns_used 9870 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 50.14 _cell_measurement_theta_min 2.86 _cell_volume 8925.3(13) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX4 V2022.1-1 (Bruker, 2022)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE Metaljet PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_unetI/netI 0.1150 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 54062 _diffrn_reflns_point_group_measured_fraction_full 0.895 _diffrn_reflns_point_group_measured_fraction_max 0.894 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.906 _diffrn_reflns_theta_min 2.129 _diffrn_source MetalJet _diffrn_source_current 2.86 _diffrn_source_power 0.19937059999999998 _diffrn_source_type 'Liquid Metal source' _diffrn_source_voltage 69.71 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.951 _exptl_absorpt_correction_T_max 0.7518 _exptl_absorpt_correction_T_min 0.6034 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0727 after correction. The Ratio of minimum to maximum transmission is 0.8026. The \l/2 correction factor is Not present. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.229 _exptl_crystal_description block _exptl_crystal_F_000 3480 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.396 _refine_diff_density_min -0.504 _refine_diff_density_rms 0.053 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.382(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1720 _refine_ls_number_reflns 29261 _refine_ls_number_restraints 104 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.1338 _refine_ls_R_factor_gt 0.0678 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1710 _refine_ls_wR_factor_ref 0.1979 _reflns_Friedel_coverage 0.744 _reflns_Friedel_fraction_full 0.788 _reflns_Friedel_fraction_max 0.786 _reflns_number_gt 14552 _reflns_number_total 29261 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03022b2.cif _cod_data_source_block 221226lu_lgpz235213_yb_3_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas Adding full bibliography for 1572083--1572100.cif. ; _cod_original_cell_volume 8925.4(13) _cod_database_code 1572086 _shelx_shelxl_version_number 2019/3 _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 0.757 _shelx_estimated_absorpt_t_min 0.700 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.61814 0.38186 2. Restrained distances O11-C43 1.45 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C11 \\sim N1 \\sim C10 \\sim C13 \\sim C9 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N4 \\sim C145 \\sim C144 \\sim C142 \\sim C143 \\sim C141: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C148 \\sim N5 \\sim C146 \\sim C147 \\sim O34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O9 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4.a Riding coordinates: O33(H33D,H33E) 4.b Free rotating group: O35(H35C,H35D) 4.c Secondary CH2 refined with riding coordinates: C98(H98A,H98B), C107(H10A,H10B), C134(H13A,H13B), C125(H12A,H12B), C26(H26A, H26B), C61(H61A,H61B), C53(H53A,H53B), C116(H11A,H11B), C44(H44A,H44B), C35(H35A,H35B) 4.d Aromatic/amide H refined with riding coordinates: C56(H56), C94(H94), C81(H81), C82(H82), C84(H84), C85(H85), C128(H128), C104(H104), C139(H139), C110(H110), C97(H97), C88(H88), C90(H90), C71(H71), C72(H72), C69(H69), C70(H70), C113(H113), C101(H101), C22(H22), C15(H15), C91(H91), C29(H29), C87(H87), C16(H16), C63(H63), C10(H10), C9(H9), C13(H13), C12(H12), C136(H136), C32(H32), C140(H140), C64(H64), C59(H59), C122(H122), C67(H67), C143(H143), C142(H142), C145(H145), C144(H144), C50(H50), C18(H18), C19(H19), C137(H137), C119(H119), C66(H66), C131(H131), C47(H47), C38(H38), C41(H41), C146(H146), C25(H25) 4.e Fitted hexagon refined as free rotating group: N3(C81,C82,C83,C84,C85), N2(C71,C72,C68,C69,C70), C11(C10,C9,N1,C13,C12), N4(C143,C142,C141,C145,C144) 4.f Idealised Me refined as rotating group: C106(H10C,H10D,H10E), C60(H60A,H60B,H60C), C133(H13C,H13D,H13E), C132(H13F, H13G,H13H), C105(H10F,H10G,H10H), C123(H12C,H12D,H12E), C114(H11C,H11D,H11E), C79(H79A,H79B,H79C), C75(H75A,H75B,H75C), C124(H12F,H12G,H12H), C115(H11F,H11G, H11H), C51(H51A,H51B,H51C), C149(H14A,H14B,H14C), C34(H34A,H34B,H34C), C52(H52A,H52B,H52C), C73(H73A,H73B,H73C), C33(H33A,H33B,H33C), C148(H14D,H14E, H14F), C7(H7A,H7B,H7C), C147(H14G,H14H,H14I), C42(H42A,H42B,H42C), C1(H1A,H1B, H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C43(H43A,H43B,H43C), C77(H77A,H77B, H77C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 537 electrons were found in a volume of 3156\%A^3^ in 1 void per unit cell. This is consistent with the presence of 5[C3H7NO], 6[H2O] per Asymmetric Unit which account for 520 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 221226lu_lgpz235213_yb_3_0m_a.res in P2(1) 221226lu_lgpz235213_yb_3_0m.res created by SHELXL-2019/3 at 19:10:21 on 18-Jun-2024 REM Old TITL 221226LU_LGPZ235213_YB_3_0m in P2(1) REM SHELXT solution in P2(1): R1 0.306, Rweak 0.070, Alpha 0.010 REM 2.739 for 11 systematic absences, Orientation as input REM Flack x = 0.015 ( 0.016 ) from 4981 Parsons' quotients REM Formula found by SHELXT: C142 N28 O19 Cu4 CELL 1.34139 12.1284 21.1102 35.0553 90 96.044 90 ZERR 2 0.0009 0.0019 0.0029 0 0.004 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Cu N O DISP C 0.0137 0.0067 57.1 DISP Cu -2.7974 3.6876 28058.5 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 328 404 8 20 92 SIMU 0.01 0.02 2 C11 N1 C10 C13 C9 C12 SIMU 0.01 0.02 2 N4 C145 C144 C142 C143 C141 SIMU 0.01 0.02 2 C148 N5 C146 C147 O34 DFIX 1.45 0.01 O11 C43 SIMU 0.01 0.02 2 O9 C34 L.S. 10 PLAN 84 SIZE 0.13 0.12 0.1 TEMP -80.15 CONF BOND list 4 MORE -1 ABIN BOND $H fmap 2 acta SHEL 999 0.83 TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -2 -1 8 OMIT -2 1 8 OMIT 0 0 2 OMIT 1 0 11 REM REM REM WGHT 0.091500 BASF 0.38186 FVAR 0.20576 CU4 3 0.225695 0.573844 0.700050 11.00000 0.04751 0.07389 = 0.05549 0.00074 0.02083 0.00142 CU3 3 0.064347 0.586511 0.744016 11.00000 0.04939 0.09432 = 0.06458 0.00057 0.02238 0.00716 CU2 3 -1.238260 0.704751 1.214148 11.00000 0.06917 0.12255 = 0.08280 0.02665 0.04436 0.01378 CU1 3 -1.398630 0.687834 1.257174 11.00000 0.06142 0.15392 = 0.07639 0.02960 0.03722 0.00256 O31 5 1.110332 0.462222 0.569982 11.00000 0.06757 0.05385 = 0.06051 -0.00092 0.01143 -0.00403 O20 5 0.104276 0.584066 0.659371 11.00000 0.05544 0.07945 = 0.06708 -0.00299 0.01384 0.00394 O29 5 0.386829 0.490635 0.478528 11.00000 0.03293 0.09058 = 0.08911 -0.01239 0.01840 -0.00456 O16 5 -0.833517 0.690710 0.885815 11.00000 0.06234 0.10139 = 0.06956 0.00192 0.02949 -0.01248 O15 5 -1.092331 0.598703 0.993395 11.00000 0.04209 0.09144 = 0.08852 0.00362 0.02478 -0.01516 O30 5 0.686251 0.567141 0.379939 11.00000 0.07177 0.09679 = 0.05979 0.01492 0.01206 -0.02002 O25 5 0.855972 0.287588 0.570647 11.00000 0.06798 0.09219 = 0.07116 -0.02642 0.03179 -0.01347 O24 5 0.317840 0.557758 0.748246 11.00000 0.05475 0.12136 = 0.07223 0.00778 0.01414 0.01049 O21 5 0.112845 0.673171 0.746446 11.00000 0.08132 0.08745 = 0.09427 -0.01767 0.04759 0.00005 O26 5 0.737448 0.148342 0.439637 11.00000 0.09439 0.09658 = 0.07756 -0.02601 0.04071 -0.03285 O32 5 1.079624 0.274333 0.460231 11.00000 0.06911 0.06302 = 0.08148 -0.01364 0.02899 -0.00934 O28 5 0.500020 0.346501 0.368215 11.00000 0.08939 0.08120 = 0.10758 -0.00288 0.02343 0.00276 O18 5 0.183509 0.481691 0.699399 11.00000 0.07276 0.06427 = 0.09010 0.00923 0.01481 0.00488 O14 5 -0.982136 0.472170 0.880374 11.00000 0.07365 0.06507 = 0.11920 -0.01614 0.02529 -0.00168 O23 5 0.179349 0.562189 0.784821 11.00000 0.05590 0.11928 = 0.07147 -0.00707 0.01430 0.02229 O10 5 -0.404845 0.393806 0.963134 11.00000 0.08256 0.08409 = 0.07910 -0.01364 0.02272 0.02351 C96 1 1.023889 0.535465 0.483159 11.00000 0.03703 0.03667 = 0.05830 0.00301 0.01863 -0.00303 O9 5 -0.373676 0.574162 1.078193 11.00000 0.09254 0.08572 = 0.07807 0.00380 0.01537 0.00414 C56 1 -0.946865 0.669577 0.975134 11.00000 0.03853 0.05223 = 0.07468 -0.00209 0.01106 0.01590 AFIX 43 H56 2 -0.938346 0.687564 1.000112 11.00000 -1.20000 AFIX 0 O19 5 -0.028068 0.602525 0.696865 11.00000 0.05432 0.11279 = 0.08102 -0.00387 0.01844 0.01396 C94 1 0.896785 0.593596 0.439771 11.00000 0.04738 0.05255 = 0.06656 0.02056 0.02799 0.01298 AFIX 43 H94 2 0.880803 0.612748 0.415290 11.00000 -1.20000 AFIX 66 N3 4 0.363258 0.565522 0.664658 11.00000 0.05062 0.07390 = 0.05895 -0.00546 0.02651 -0.00768 C81 1 0.378405 0.512770 0.642059 11.00000 0.05209 0.06327 = 0.09593 -0.00622 0.03485 -0.00214 AFIX 43 H81 2 0.330121 0.477415 0.642568 11.00000 -1.20000 AFIX 65 C82 1 0.464200 0.511748 0.618717 11.00000 0.05259 0.08635 = 0.09266 -0.00476 0.03704 -0.01041 AFIX 43 H82 2 0.474553 0.475694 0.603272 11.00000 -1.20000 AFIX 65 C83 1 0.534848 0.563478 0.617973 11.00000 0.04091 0.07491 = 0.05708 0.00936 0.01481 0.01125 C84 1 0.519701 0.616230 0.640571 11.00000 0.07740 0.06418 = 0.08322 -0.01179 0.03929 -0.00454 AFIX 43 H84 2 0.567986 0.651585 0.640063 11.00000 -1.20000 AFIX 65 C85 1 0.433907 0.617253 0.663914 11.00000 0.06843 0.07122 = 0.09102 -0.01339 0.05451 -0.00187 AFIX 43 H85 2 0.423555 0.653307 0.679358 11.00000 -1.20000 AFIX 0 C95 1 1.001916 0.565424 0.449034 11.00000 0.04707 0.05082 = 0.06375 0.00892 0.02794 -0.00950 C98 1 1.129151 0.499428 0.494554 11.00000 0.03163 0.05708 = 0.07272 0.00579 0.02452 -0.00317 AFIX 23 H98A 2 1.175587 0.500555 0.472968 11.00000 -1.20000 H98B 2 1.170641 0.521189 0.516609 11.00000 -1.20000 AFIX 0 O22 5 0.242221 0.662281 0.704932 11.00000 0.06567 0.07668 = 0.08104 -0.00777 0.04014 0.00136 O8 5 -1.500978 0.682595 1.209019 11.00000 0.06214 0.16371 = 0.09201 0.02380 0.02216 -0.01538 C128 1 0.540442 0.557721 0.465342 11.00000 0.03655 0.04513 = 0.08403 -0.00447 0.00115 0.00350 AFIX 43 H128 2 0.542431 0.577549 0.489732 11.00000 -1.20000 AFIX 0 C104 1 1.106033 0.385846 0.478684 11.00000 0.04575 0.06316 = 0.06805 0.00915 0.02945 -0.00472 AFIX 43 H104 2 1.119103 0.397077 0.453306 11.00000 -1.20000 AFIX 0 O17 5 0.037290 0.493210 0.733421 11.00000 0.08177 0.08381 = 0.09753 -0.00557 0.01498 -0.02360 O13 5 -1.050764 0.376330 1.022516 11.00000 0.08208 0.09893 = 0.15993 0.03211 0.04913 -0.00109 C24 1 -0.470912 0.649486 0.990409 11.00000 0.03674 0.05668 = 0.07914 0.00684 0.02443 0.00572 C93 1 0.818034 0.594381 0.464359 11.00000 0.03109 0.04954 = 0.06915 -0.00538 0.00601 -0.00295 C58 1 -0.900639 0.666653 0.912076 11.00000 0.04951 0.05195 = 0.08679 0.00337 0.02510 0.01384 C55 1 -1.025101 0.622628 0.967324 11.00000 0.03545 0.06788 = 0.06677 0.00028 0.00855 0.00092 C57 1 -0.881922 0.691161 0.949034 11.00000 0.03221 0.05050 = 0.06800 0.00379 0.01357 -0.00265 C129 1 0.616475 0.575426 0.439601 11.00000 0.03630 0.04668 = 0.09204 0.01760 0.00881 0.01050 C102 1 1.060846 0.306856 0.523538 11.00000 0.04006 0.05184 = 0.08497 0.00901 0.02562 -0.00153 C135 1 1.085119 0.573521 0.421120 11.00000 0.04631 0.05821 = 0.06433 0.00622 0.02591 -0.00265 C139 1 1.262148 0.612425 0.408059 11.00000 0.05395 0.07814 = 0.08212 0.00191 0.02959 -0.00288 AFIX 43 H139 2 1.332153 0.629023 0.417984 11.00000 -1.20000 AFIX 0 C127 1 0.461686 0.510567 0.454709 11.00000 0.03105 0.06057 = 0.07128 0.00872 0.00148 0.01789 C30 1 -0.417394 0.419341 1.027584 11.00000 0.07574 0.05571 = 0.09324 0.00297 0.01544 0.02064 C100 1 1.098091 0.414435 0.542382 11.00000 0.03755 0.05920 = 0.08014 -0.00215 0.01571 0.00097 C99 1 1.111830 0.431637 0.505268 11.00000 0.03848 0.05989 = 0.05613 -0.00370 0.01886 -0.00187 C112 1 0.768277 0.181083 0.472129 11.00000 0.06830 0.05166 = 0.05444 -0.00685 0.02136 -0.00259 C92 1 0.842128 0.565187 0.500432 11.00000 0.03686 0.04707 = 0.06246 0.00222 0.02201 -0.00360 N5 4 0.302967 0.491038 0.947240 11.00000 0.08663 0.06440 = 0.16265 0.00036 0.02365 0.00855 C23 1 -0.504763 0.666650 0.952675 11.00000 0.03197 0.03608 = 0.07981 -0.00572 0.03089 -0.00754 C110 1 0.710838 0.240127 0.523082 11.00000 0.05664 0.04715 = 0.08038 -0.00081 0.01952 0.00559 AFIX 43 H110 2 0.652900 0.256864 0.536316 11.00000 -1.20000 AFIX 0 C97 1 0.944949 0.536955 0.508857 11.00000 0.04609 0.04639 = 0.06237 0.00328 0.02764 0.00510 AFIX 43 H97 2 0.961891 0.517833 0.533303 11.00000 -1.20000 AFIX 0 C21 1 -0.677438 0.707508 0.972144 11.00000 0.03076 0.05520 = 0.06784 -0.00606 0.01213 -0.00683 C14 1 -0.856731 0.703410 1.099960 11.00000 0.05333 0.09841 = 0.06671 0.01720 0.01584 -0.01042 C88 1 0.738667 0.510726 0.548620 11.00000 0.03291 0.05336 = 0.08981 -0.00148 0.02171 0.00727 AFIX 43 H88 2 0.768584 0.471838 0.540762 11.00000 -1.20000 AFIX 0 C103 1 1.082524 0.324124 0.485837 11.00000 0.05210 0.05504 = 0.06905 -0.01841 0.01195 0.00057 C89 1 0.765639 0.566211 0.531475 11.00000 0.03918 0.04540 = 0.05743 0.00584 0.01676 0.00664 C130 1 0.610686 0.547031 0.403656 11.00000 0.06284 0.05879 = 0.07082 0.00690 0.00480 0.00476 C121 1 0.482337 0.326471 0.404511 11.00000 0.04453 0.07061 = 0.08481 -0.02081 0.00598 -0.00933 C111 1 0.684797 0.206259 0.491139 11.00000 0.05272 0.05566 = 0.07788 0.00858 0.01758 -0.01275 C90 1 0.725804 0.623546 0.545521 11.00000 0.04319 0.05986 = 0.05841 0.00219 0.02096 0.00039 AFIX 43 H90 2 0.747878 0.662704 0.535340 11.00000 -1.20000 AFIX 0 C86 1 0.621698 0.564507 0.588713 11.00000 0.04449 0.05895 = 0.06962 -0.00282 0.02127 -0.00053 C20 1 -0.647245 0.689099 1.009387 11.00000 0.03194 0.05267 = 0.07304 0.00642 0.01950 0.00658 C138 1 1.241948 0.603716 0.369217 11.00000 0.06296 0.08306 = 0.06973 0.00173 0.02720 -0.00260 C108 1 0.905599 0.227818 0.518209 11.00000 0.04944 0.05011 = 0.06634 0.01365 0.02480 0.01086 AFIX 66 N2 4 -0.069741 0.600403 0.779396 11.00000 0.06675 0.10669 = 0.06745 0.00317 0.02930 0.00943 C71 1 -0.093820 0.662302 0.789202 11.00000 0.09809 0.11730 = 0.11686 -0.00164 0.06612 0.00110 AFIX 43 H71 2 -0.057906 0.696685 0.778141 11.00000 -1.20000 AFIX 65 C72 1 -0.170447 0.673894 0.815194 11.00000 0.09520 0.11388 = 0.09694 0.00524 0.06254 0.01932 AFIX 43 H72 2 -0.186904 0.716199 0.821896 11.00000 -1.20000 AFIX 65 C68 1 -0.222995 0.623586 0.831379 11.00000 0.05723 0.09125 = 0.07204 -0.00371 0.03246 0.00572 C69 1 -0.198917 0.561687 0.821573 11.00000 0.05444 0.09981 = 0.06887 -0.00335 0.02074 0.00989 AFIX 43 H69 2 -0.234832 0.527304 0.832634 11.00000 -1.20000 AFIX 65 C70 1 -0.122290 0.550094 0.795581 11.00000 0.06024 0.11528 = 0.06584 -0.00921 0.00608 0.02299 AFIX 43 H70 2 -0.105834 0.507789 0.788879 11.00000 -1.20000 AFIX 0 C113 1 0.879771 0.193162 0.485660 11.00000 0.06213 0.04368 = 0.06214 -0.00542 0.02149 0.00568 AFIX 43 H113 2 0.937374 0.177060 0.472023 11.00000 -1.20000 AFIX 0 C101 1 1.070005 0.352136 0.551973 11.00000 0.05912 0.05269 = 0.06295 -0.00169 -0.00071 0.01084 AFIX 43 H101 2 1.057637 0.341566 0.577518 11.00000 -1.20000 AFIX 0 C54 1 -1.040126 0.595318 0.931304 11.00000 0.03015 0.07596 = 0.08442 0.00649 0.01669 -0.00629 O11 5 -0.614665 0.381329 1.078719 11.00000 0.13449 0.14476 = 0.11220 0.02699 0.04450 -0.01941 C22 1 -0.604795 0.695567 0.945347 11.00000 0.04757 0.04730 = 0.06428 0.00336 0.02371 0.00360 AFIX 43 H22 2 -0.626357 0.708586 0.919703 11.00000 -1.20000 AFIX 0 O7 5 -1.359277 0.694233 1.173257 11.00000 0.08262 0.15672 = 0.07196 -0.00412 0.03516 -0.01651 C15 1 -0.826909 0.757776 1.080804 11.00000 0.07497 0.07097 = 0.07446 0.00588 0.03635 0.01063 AFIX 43 H15 2 -0.854030 0.798081 1.087447 11.00000 -1.20000 AFIX 0 C107 1 1.027112 0.239938 0.532266 11.00000 0.07650 0.06396 = 0.07333 0.01065 -0.00052 -0.00352 AFIX 23 H10A 2 1.039187 0.232647 0.560293 11.00000 -1.20000 H10B 2 1.074217 0.209709 0.519717 11.00000 -1.20000 AFIX 0 C91 1 0.654730 0.623319 0.574049 11.00000 0.03882 0.06668 = 0.06437 0.00208 0.01114 0.00692 AFIX 43 H91 2 0.628583 0.662008 0.583616 11.00000 -1.20000 AFIX 0 C109 1 0.821834 0.251680 0.537655 11.00000 0.07688 0.04907 = 0.07344 0.00359 0.01524 -0.01775 C62 1 -0.430890 0.656260 0.921307 11.00000 0.04140 0.06863 = 0.07878 -0.00659 0.02574 0.00146 C27 1 -0.371895 0.549294 1.013322 11.00000 0.04597 0.06156 = 0.07028 0.01292 0.02962 0.01120 C29 1 -0.404708 0.465443 1.057811 11.00000 0.07385 0.07494 = 0.08006 0.01518 0.03382 0.02477 AFIX 43 H29 2 -0.410149 0.453528 1.083678 11.00000 -1.20000 AFIX 0 O12 5 -0.741979 0.267729 0.943071 11.00000 0.08960 0.11247 = 0.15278 -0.03943 0.03693 0.01337 C87 1 0.667985 0.510814 0.577382 11.00000 0.05784 0.07651 = 0.05293 0.01847 0.02213 0.00146 AFIX 43 H87 2 0.652037 0.471949 0.589313 11.00000 -1.20000 AFIX 0 C16 1 -0.756972 0.752393 1.051838 11.00000 0.06064 0.05396 = 0.07800 0.00149 0.03373 -0.00147 AFIX 43 H16 2 -0.737171 0.789598 1.038919 11.00000 -1.20000 AFIX 0 C63 1 -0.453569 0.606476 0.896196 11.00000 0.03993 0.09001 = 0.07972 0.01381 0.02153 0.00569 AFIX 43 H63 2 -0.515559 0.579934 0.898843 11.00000 -1.20000 AFIX 0 C120 1 0.418737 0.366419 0.425013 11.00000 0.03927 0.04443 = 0.12382 -0.01200 -0.00054 -0.01244 C134 1 0.705269 0.626089 0.451667 11.00000 0.04108 0.05024 = 0.07136 0.00466 -0.00099 0.00000 AFIX 23 H13A 2 0.681664 0.651570 0.473081 11.00000 -1.20000 H13B 2 0.713093 0.654922 0.429843 11.00000 -1.20000 AFIX 0 C125 1 0.374645 0.428535 0.409198 11.00000 0.03630 0.07262 = 0.08567 -0.01123 -0.00667 0.00053 AFIX 23 H12A 2 0.358688 0.425130 0.380990 11.00000 -1.20000 H12B 2 0.304242 0.438313 0.419905 11.00000 -1.20000 AFIX 0 C26 1 -0.359094 0.618286 1.003995 11.00000 0.04446 0.07455 = 0.08805 0.00622 0.03596 0.01079 AFIX 23 H26A 2 -0.308760 0.622505 0.983665 11.00000 -1.20000 H26B 2 -0.324822 0.640697 1.027069 11.00000 -1.20000 AFIX 66 C11 1 -0.949760 0.704609 1.125090 11.00000 0.11739 0.12884 = 0.11660 0.04124 0.08324 0.00658 C10 1 -0.970293 0.760087 1.144495 11.00000 0.14001 0.10879 = 0.15127 0.03688 0.10206 0.01541 AFIX 43 H10 2 -0.929068 0.797316 1.140464 11.00000 -1.20000 AFIX 65 C9 1 -1.051146 0.761095 1.169800 11.00000 0.13161 0.11376 = 0.16616 0.03412 0.09527 0.03810 AFIX 43 H9 2 -1.065179 0.799012 1.183062 11.00000 -1.20000 AFIX 65 N1 4 -1.111465 0.706624 1.175699 11.00000 0.10115 0.14696 = 0.15520 0.03683 0.09027 0.02841 C13 1 -1.090933 0.651145 1.156293 11.00000 0.13897 0.16999 = 0.17718 0.01598 0.09894 0.00945 AFIX 43 H13 2 -1.132159 0.613917 1.160325 11.00000 -1.20000 AFIX 65 C12 1 -1.010081 0.650136 1.130989 11.00000 0.14951 0.16830 = 0.15561 0.02402 0.10698 0.00123 AFIX 43 H12 2 -0.996048 0.612219 1.117726 11.00000 -1.20000 AFIX 0 O6 5 -1.364179 0.593691 1.249859 11.00000 0.12664 0.11469 = 0.14472 0.06161 0.08495 0.03339 O5 5 -1.228983 0.609072 1.215765 11.00000 0.14600 0.12160 = 0.18482 0.03688 0.11065 0.05554 O27 5 0.428561 0.274133 0.514439 11.00000 0.07189 0.10198 = 0.10302 0.01261 0.03387 0.00497 C136 1 1.063838 0.562557 0.381160 11.00000 0.04228 0.11269 = 0.06541 -0.02312 0.01503 -0.02325 AFIX 43 H136 2 0.994864 0.544880 0.371035 11.00000 -1.20000 AFIX 0 C32 1 -0.379719 0.504326 0.983343 11.00000 0.05338 0.09472 = 0.08953 0.02572 0.03337 0.01380 AFIX 43 H32 2 -0.372183 0.517536 0.957842 11.00000 -1.20000 AFIX 0 C80 1 0.277010 0.553304 0.780425 11.00000 0.08533 0.08137 = 0.05561 -0.00273 -0.00648 -0.00876 C140 1 1.187500 0.598613 0.433151 11.00000 0.04764 0.06789 = 0.05308 0.00134 0.01759 -0.00183 AFIX 43 H140 2 1.206555 0.606503 0.459707 11.00000 -1.20000 AFIX 0 O1 5 -1.271075 0.791120 1.217687 11.00000 0.10729 0.11276 = 0.08669 -0.00983 0.01272 -0.00849 C28 1 -0.384087 0.528496 1.048220 11.00000 0.04871 0.06608 = 0.08114 -0.01852 0.02306 0.00099 C64 1 -0.387527 0.594778 0.867361 11.00000 0.05837 0.11669 = 0.07154 -0.00760 0.03615 0.00472 AFIX 43 H64 2 -0.402753 0.559819 0.850565 11.00000 -1.20000 AFIX 0 C74 1 0.104949 0.461412 0.715595 11.00000 0.06492 0.07885 = 0.08084 0.00564 -0.00660 -0.01338 C59 1 -0.978142 0.619103 0.902367 11.00000 0.03753 0.09297 = 0.08866 -0.00053 0.00258 0.00082 AFIX 43 H59 2 -0.989178 0.603002 0.876945 11.00000 -1.20000 AFIX 0 C122 1 0.524016 0.270522 0.422599 11.00000 0.05501 0.04817 = 0.11417 -0.01643 0.00410 0.00518 AFIX 43 H122 2 0.565890 0.242577 0.408515 11.00000 -1.20000 AFIX 0 C67 1 -0.339679 0.694594 0.918212 11.00000 0.06765 0.06837 = 0.10381 -0.01778 0.04545 -0.01816 AFIX 43 H67 2 -0.322043 0.727305 0.936449 11.00000 -1.20000 AFIX 66 N4 4 1.474029 0.661624 0.292847 11.00000 0.07921 0.22789 = 0.07999 0.03330 0.03600 -0.03318 C143 1 1.395785 0.615314 0.281640 11.00000 0.08830 0.26092 = 0.08509 0.00829 0.04570 -0.05820 AFIX 43 H143 2 1.392376 0.597581 0.256636 11.00000 -1.20000 AFIX 65 C142 1 1.322530 0.594950 0.307018 11.00000 0.10124 0.25537 = 0.08804 -0.00661 0.03323 -0.06249 AFIX 43 H142 2 1.269054 0.563300 0.299359 11.00000 -1.20000 AFIX 65 C141 1 1.327517 0.620896 0.343603 11.00000 0.08509 0.20954 = 0.07631 -0.00567 0.05025 -0.02225 C145 1 1.405760 0.667206 0.354810 11.00000 0.09502 0.21277 = 0.10375 0.00793 0.07299 -0.02955 AFIX 43 H145 2 1.409168 0.684939 0.379814 11.00000 -1.20000 AFIX 65 C144 1 1.479016 0.687571 0.329432 11.00000 0.08867 0.22167 = 0.09744 0.00696 0.05619 -0.04587 AFIX 43 H144 2 1.532492 0.719222 0.337091 11.00000 -1.20000 AFIX 0 C17 1 -0.717275 0.697185 1.041750 11.00000 0.03629 0.09412 = 0.07086 0.00153 0.02522 0.00035 C49 1 -0.995885 0.446141 0.915989 11.00000 0.05401 0.06326 = 0.08236 0.00110 0.02245 -0.00919 C31 1 -0.398480 0.440529 0.990989 11.00000 0.04873 0.10285 = 0.06580 0.00625 0.01575 0.02195 C106 1 1.093174 0.445044 0.607222 11.00000 0.09032 0.08067 = 0.10154 -0.01985 0.01464 -0.01873 AFIX 137 H10C 2 1.025994 0.419122 0.606675 11.00000 -1.50000 H10D 2 1.084488 0.483257 0.622495 11.00000 -1.50000 H10E 2 1.156957 0.420653 0.618723 11.00000 -1.50000 AFIX 0 C76 1 0.007370 0.597572 0.664614 11.00000 0.06063 0.08169 = 0.05438 0.01426 0.00366 -0.00070 C126 1 0.454926 0.481066 0.418633 11.00000 0.04094 0.06216 = 0.07088 -0.00679 0.00181 -0.00619 C61 1 -0.791624 0.738741 0.959587 11.00000 0.04697 0.05061 = 0.07547 -0.00229 0.02671 0.00644 AFIX 23 H61A 2 -0.812969 0.765550 0.980786 11.00000 -1.20000 H61B 2 -0.784401 0.766607 0.937271 11.00000 -1.20000 AFIX 0 C50 1 -0.947948 0.391122 0.930090 11.00000 0.05884 0.05513 = 0.13663 -0.01001 0.02216 -0.00462 AFIX 43 H50 2 -0.900958 0.368554 0.914822 11.00000 -1.20000 AFIX 0 C40 1 -0.712808 0.299470 0.974312 11.00000 0.07315 0.07234 = 0.09212 0.00451 0.00381 0.01088 C65 1 -0.297768 0.634824 0.863001 11.00000 0.06200 0.10028 = 0.05921 0.00495 0.02907 0.01752 C18 1 -0.744959 0.643142 1.061937 11.00000 0.05052 0.06264 = 0.06639 0.01163 0.01381 0.00746 AFIX 43 H18 2 -0.713991 0.603498 1.055928 11.00000 -1.20000 AFIX 0 C53 1 -1.121258 0.541318 0.921819 11.00000 0.05701 0.06521 = 0.10329 0.00331 0.02149 0.00102 AFIX 23 H53A 2 -1.139899 0.538320 0.893696 11.00000 -1.20000 H53B 2 -1.190527 0.549202 0.933684 11.00000 -1.20000 AFIX 0 C60 1 -1.072091 0.616948 1.030955 11.00000 0.04087 0.08858 = 0.08506 0.00153 0.01607 0.00121 AFIX 137 H60A 2 -1.068085 0.663265 1.032400 11.00000 -1.50000 H60B 2 -1.001574 0.598785 1.042082 11.00000 -1.50000 H60C 2 -1.132127 0.601857 1.045269 11.00000 -1.50000 AFIX 0 C133 1 0.408820 0.506525 0.518756 11.00000 0.05395 0.11041 = 0.10651 -0.00967 0.03516 -0.02365 AFIX 137 H13C 2 0.396282 0.551921 0.522247 11.00000 -1.50000 H13D 2 0.485970 0.496176 0.527740 11.00000 -1.50000 H13E 2 0.359104 0.482242 0.533531 11.00000 -1.50000 AFIX 0 C19 1 -0.815738 0.645651 1.090258 11.00000 0.05769 0.08419 = 0.07359 0.01570 0.02624 0.00506 AFIX 43 H19 2 -0.835720 0.608115 1.102805 11.00000 -1.20000 AFIX 0 O2 5 -1.403639 0.777493 1.255435 11.00000 0.08461 0.17269 = 0.12948 -0.00065 0.03721 0.03177 C137 1 1.141007 0.577057 0.357215 11.00000 0.06774 0.12886 = 0.06043 -0.01389 0.02320 -0.01540 AFIX 43 H137 2 1.124261 0.568273 0.330658 11.00000 -1.20000 AFIX 0 C37 1 -0.650030 0.356508 1.043152 11.00000 0.07317 0.07683 = 0.07830 -0.00194 0.01313 -0.00704 O3 5 -1.144720 0.706220 1.263176 11.00000 0.05787 0.26883 = 0.10505 0.06390 0.01655 0.00683 C78 1 0.186251 0.693979 0.725942 11.00000 0.08303 0.08843 = 0.08521 0.00489 0.00944 -0.00401 C117 1 0.507461 0.254236 0.459362 11.00000 0.06572 0.04900 = 0.09402 -0.00254 0.01048 -0.01640 O4 5 -1.280732 0.687604 1.299381 11.00000 0.06344 0.24340 = 0.09116 0.06185 0.01804 -0.01641 C132 1 0.676814 0.540758 0.343281 11.00000 0.10407 0.10514 = 0.08547 0.00194 0.03350 -0.01959 AFIX 137 H13F 2 0.716489 0.567316 0.326303 11.00000 -1.50000 H13G 2 0.598377 0.538293 0.333281 11.00000 -1.50000 H13H 2 0.708945 0.498119 0.344492 11.00000 -1.50000 AFIX 0 C119 1 0.400226 0.347740 0.461660 11.00000 0.03714 0.06993 = 0.09148 -0.00798 0.01784 -0.00355 AFIX 43 H119 2 0.353850 0.373277 0.475570 11.00000 -1.20000 AFIX 0 C66 1 -0.274246 0.685549 0.888783 11.00000 0.06229 0.07975 = 0.09894 0.00344 0.05070 -0.00732 AFIX 43 H66 2 -0.213907 0.713218 0.885902 11.00000 -1.20000 AFIX 0 C45 1 -0.965295 0.366728 0.966080 11.00000 0.06118 0.05984 = 0.12705 -0.00201 -0.01250 -0.01970 C131 1 0.528731 0.499803 0.393558 11.00000 0.06465 0.08331 = 0.04879 -0.00380 -0.00640 0.01219 AFIX 43 H131 2 0.524951 0.480775 0.368896 11.00000 -1.20000 AFIX 0 C47 1 -1.087195 0.455570 0.971994 11.00000 0.04813 0.07942 = 0.10730 0.00483 0.02399 0.00600 AFIX 43 H47 2 -1.138062 0.477479 0.986080 11.00000 -1.20000 AFIX 0 C46 1 -1.036284 0.402255 0.986862 11.00000 0.05419 0.08962 = 0.11747 0.02207 0.00864 -0.02111 C105 1 1.115483 0.288676 0.423016 11.00000 0.07171 0.08392 = 0.10149 -0.03323 0.01415 -0.01276 AFIX 137 H10F 2 1.078618 0.259976 0.403730 11.00000 -1.50000 H10G 2 1.195983 0.283188 0.424073 11.00000 -1.50000 H10H 2 1.096086 0.332558 0.416092 11.00000 -1.50000 AFIX 0 C123 1 0.559113 0.307810 0.343639 11.00000 0.20324 0.12834 = 0.08705 -0.01596 0.04704 0.06830 AFIX 137 H12C 2 0.550226 0.325246 0.317587 11.00000 -1.50000 H12D 2 0.529567 0.264581 0.343272 11.00000 -1.50000 H12E 2 0.637964 0.307141 0.353248 11.00000 -1.50000 AFIX 0 C116 1 0.564737 0.195382 0.476855 11.00000 0.07841 0.03970 = 0.10352 0.00726 0.00755 -0.01779 AFIX 23 H11A 2 0.524970 0.180788 0.498496 11.00000 -1.20000 H11B 2 0.559954 0.161288 0.457360 11.00000 -1.20000 AFIX 0 C114 1 0.817346 0.129240 0.416730 11.00000 0.08844 0.08738 = 0.08654 -0.02018 0.02127 -0.01083 AFIX 137 H11C 2 0.790320 0.092405 0.401498 11.00000 -1.50000 H11D 2 0.885283 0.117844 0.432919 11.00000 -1.50000 H11E 2 0.833086 0.163929 0.399532 11.00000 -1.50000 AFIX 0 C79 1 0.362603 0.535881 0.814061 11.00000 0.11509 0.15257 = 0.06906 0.01124 -0.03344 0.00847 AFIX 137 H79A 2 0.423914 0.512604 0.804460 11.00000 -1.50000 H79B 2 0.327531 0.509282 0.832260 11.00000 -1.50000 H79C 2 0.391133 0.574609 0.826987 11.00000 -1.50000 AFIX 0 C38 1 -0.761152 0.343003 1.030615 11.00000 0.12780 0.06597 = 0.12001 0.01809 0.05572 0.00578 AFIX 43 H38 2 -0.817051 0.352485 1.046797 11.00000 -1.20000 AFIX 0 C75 1 -0.076895 0.606739 0.629434 11.00000 0.09645 0.13340 = 0.08247 0.04166 -0.01008 0.01141 AFIX 137 H75A 2 -0.104026 0.650495 0.628747 11.00000 -1.50000 H75B 2 -0.139265 0.577628 0.630866 11.00000 -1.50000 H75C 2 -0.041408 0.597971 0.606138 11.00000 -1.50000 AFIX 0 C39 1 -0.789244 0.317271 0.996607 11.00000 0.06309 0.06605 = 0.11247 0.02010 0.02405 0.00337 C36 1 -0.569453 0.339000 1.023293 11.00000 0.09981 0.06702 = 0.07846 0.02789 0.01163 0.02412 C124 1 0.374347 0.316151 0.538601 11.00000 0.09420 0.16388 = 0.09254 -0.02139 0.01701 0.04175 AFIX 137 H12F 2 0.293898 0.313346 0.532128 11.00000 -1.50000 H12G 2 0.398836 0.359693 0.534698 11.00000 -1.50000 H12H 2 0.393234 0.304145 0.565501 11.00000 -1.50000 AFIX 0 C41 1 -0.599235 0.307809 0.988964 11.00000 0.07412 0.08477 = 0.11565 -0.02238 0.00551 0.02351 AFIX 43 H41 2 -0.542814 0.291582 0.974830 11.00000 -1.20000 AFIX 0 C8 1 -1.465379 0.688493 1.178097 11.00000 0.07882 0.10662 = 0.08283 -0.00377 0.03561 -0.02006 O34 5 0.347326 0.438560 0.896866 11.00000 0.15262 0.14893 = 0.12402 -0.00698 -0.00675 0.04386 C146 1 0.351835 0.444266 0.932526 11.00000 0.11098 0.08817 = 0.17439 -0.01350 0.00950 0.01767 AFIX 43 H146 2 0.391354 0.414056 0.948750 11.00000 -1.20000 AFIX 0 C115 1 0.776143 0.315958 0.589366 11.00000 0.14686 0.12735 = 0.09049 -0.04527 0.04455 -0.03173 AFIX 137 H11F 2 0.728180 0.341663 0.571199 11.00000 -1.50000 H11G 2 0.811251 0.343157 0.609812 11.00000 -1.50000 H11H 2 0.731643 0.283439 0.600537 11.00000 -1.50000 AFIX 0 C44 1 -0.914095 0.307103 0.979451 11.00000 0.09921 0.06814 = 0.13322 0.02376 0.01861 0.00549 AFIX 23 H44A 2 -0.916808 0.276838 0.957799 11.00000 -1.20000 H44B 2 -0.956455 0.288623 0.999386 11.00000 -1.20000 AFIX 0 O33 5 0.438499 0.356070 0.850292 11.00000 0.31915 0.14836 = 0.19327 -0.00099 0.01577 0.01222 AFIX 3 H33D 2 0.483249 0.367060 0.870222 11.00000 -1.50000 H33E 2 0.429709 0.390410 0.836622 11.00000 -1.50000 AFIX 0 C51 1 -0.843079 0.665007 0.849361 11.00000 0.12524 0.18677 = 0.09829 -0.04161 0.05207 -0.05894 AFIX 137 H51A 2 -0.790666 0.685975 0.834040 11.00000 -1.50000 H51B 2 -0.918816 0.671228 0.837196 11.00000 -1.50000 H51C 2 -0.826534 0.619588 0.850996 11.00000 -1.50000 AFIX 0 C149 1 -0.920133 0.440406 0.855919 11.00000 0.08568 0.12434 = 0.16214 -0.03160 0.04588 -0.01798 AFIX 137 H14A 2 -0.927529 0.461472 0.830868 11.00000 -1.50000 H14B 2 -0.946545 0.396635 0.852909 11.00000 -1.50000 H14C 2 -0.842077 0.440441 0.866528 11.00000 -1.50000 AFIX 0 C34 1 -0.360570 0.550617 1.115285 11.00000 0.27912 0.13430 = 0.07498 0.00207 0.04079 0.03730 AFIX 137 H34A 2 -0.424076 0.523731 1.119452 11.00000 -1.50000 H34B 2 -0.356086 0.585907 1.133547 11.00000 -1.50000 H34C 2 -0.292278 0.525560 1.119095 11.00000 -1.50000 AFIX 0 C52 1 -1.110343 0.415091 1.046446 11.00000 0.11389 0.12919 = 0.12875 0.01906 0.04199 -0.00324 AFIX 137 H52A 2 -1.189400 0.414277 1.037128 11.00000 -1.50000 H52B 2 -1.082811 0.458691 1.045894 11.00000 -1.50000 H52C 2 -1.099868 0.399011 1.072804 11.00000 -1.50000 AFIX 6 O35 5 -0.386998 0.435644 0.826384 11.00000 0.22163 0.16898 = 0.22444 -0.03857 0.05726 -0.01941 H35C 2 -0.317505 0.443359 0.833693 11.00000 -1.50000 H35D 2 -0.396903 0.394985 0.823925 11.00000 -1.50000 AFIX 0 C73 1 0.081546 0.389841 0.710945 11.00000 0.12573 0.08516 = 0.14750 0.01665 0.00272 -0.01091 AFIX 137 H73A 2 0.002291 0.381928 0.711964 11.00000 -1.50000 H73B 2 0.124405 0.366654 0.731718 11.00000 -1.50000 H73C 2 0.103076 0.375478 0.686198 11.00000 -1.50000 AFIX 0 C33 1 -0.377266 0.409286 0.927157 11.00000 0.10619 0.09355 = 0.15513 -0.02785 0.06219 -0.02850 AFIX 137 H33A 2 -0.386237 0.371989 0.910473 11.00000 -1.50000 H33B 2 -0.300009 0.423585 0.929059 11.00000 -1.50000 H33C 2 -0.425937 0.443296 0.916347 11.00000 -1.50000 AFIX 0 C148 1 0.296569 0.498580 0.990306 11.00000 0.16749 0.10933 = 0.21142 -0.02423 -0.00050 -0.03267 AFIX 137 H14D 2 0.300648 0.456790 1.002548 11.00000 -1.50000 H14E 2 0.226387 0.519010 0.994613 11.00000 -1.50000 H14F 2 0.358568 0.524777 1.001376 11.00000 -1.50000 AFIX 0 C7 1 -1.546672 0.688002 1.142526 11.00000 0.08238 0.24622 = 0.09893 -0.00140 -0.02160 -0.04776 AFIX 137 H7A 2 -1.618722 0.672710 1.148970 11.00000 -1.50000 H7B 2 -1.519346 0.659939 1.123334 11.00000 -1.50000 H7C 2 -1.554847 0.731037 1.132129 11.00000 -1.50000 AFIX 0 C2 1 -1.342422 0.811130 1.238242 11.00000 0.13230 0.10085 = 0.12897 -0.03323 -0.06213 0.03164 C147 1 0.248064 0.542247 0.927089 11.00000 0.09383 0.08410 = 0.26100 -0.00927 0.01988 0.00838 AFIX 137 H14G 2 0.250683 0.536376 0.899467 11.00000 -1.50000 H14H 2 0.284950 0.582061 0.935186 11.00000 -1.50000 H14I 2 0.170626 0.543683 0.932690 11.00000 -1.50000 AFIX 0 C42 1 -0.663308 0.255346 0.916761 11.00000 0.08820 0.13286 = 0.14837 -0.02279 -0.00478 0.01688 AFIX 137 H42A 2 -0.696178 0.227072 0.896491 11.00000 -1.50000 H42B 2 -0.597675 0.235153 0.930276 11.00000 -1.50000 H42C 2 -0.641754 0.295261 0.905349 11.00000 -1.50000 AFIX 0 C4 1 -1.179165 0.703184 1.295316 11.00000 0.07943 0.16131 = 0.11871 0.05917 -0.00209 0.02065 C1 1 -1.365419 0.881773 1.244229 11.00000 0.10155 0.12362 = 0.35493 0.01631 -0.02382 0.00406 AFIX 137 H1A 2 -1.445248 0.889760 1.239309 11.00000 -1.50000 H1B 2 -1.326040 0.906997 1.226500 11.00000 -1.50000 H1C 2 -1.339648 0.893645 1.270698 11.00000 -1.50000 AFIX 0 C48 1 -1.066125 0.477259 0.937769 11.00000 0.04903 0.07227 = 0.09595 -0.00703 -0.00819 -0.01747 C35 1 -0.446865 0.353174 1.036115 11.00000 0.10001 0.06696 = 0.11418 0.00725 -0.00224 0.01502 AFIX 23 H35A 2 -0.431797 0.345554 1.064044 11.00000 -1.20000 H35B 2 -0.399742 0.323934 1.022843 11.00000 -1.20000 AFIX 0 C25 1 -0.543325 0.660027 1.017612 11.00000 0.04190 0.07263 = 0.08578 0.00632 0.01374 -0.00358 AFIX 43 H25 2 -0.521707 0.646923 1.043235 11.00000 -1.20000 AFIX 0 C6 1 -1.292675 0.575422 1.233194 11.00000 0.13093 0.11163 = 0.14501 0.01802 0.08275 0.00500 C3 1 -1.106791 0.707870 1.332573 11.00000 0.10677 0.31023 = 0.13584 0.08574 -0.03900 -0.02643 AFIX 137 H3A 2 -1.028937 0.710207 1.327532 11.00000 -1.50000 H3B 2 -1.117869 0.670430 1.348253 11.00000 -1.50000 H3C 2 -1.126226 0.746039 1.346305 11.00000 -1.50000 AFIX 0 C5 1 -1.277290 0.502189 1.232054 11.00000 0.29202 0.12166 = 0.33256 0.12492 0.14671 0.09652 AFIX 137 H5A 2 -1.289747 0.484113 1.256990 11.00000 -1.50000 H5B 2 -1.201768 0.492311 1.226381 11.00000 -1.50000 H5C 2 -1.330680 0.484086 1.212074 11.00000 -1.50000 AFIX 0 C43 1 -0.699029 0.400311 1.100370 11.00000 0.13191 0.34751 = 0.11825 -0.10247 0.04090 -0.08531 AFIX 137 H43A 2 -0.758451 0.420588 1.083561 11.00000 -1.50000 H43B 2 -0.669267 0.430457 1.120085 11.00000 -1.50000 H43C 2 -0.728620 0.363219 1.112669 11.00000 -1.50000 AFIX 0 C118 1 0.445895 0.293929 0.478832 11.00000 0.04453 0.06925 = 0.09766 0.01409 0.02336 0.00429 C77 1 0.215661 0.765385 0.730594 11.00000 0.12664 0.06492 = 0.17514 -0.02075 0.05367 -0.00983 AFIX 137 H77A 2 0.263390 0.771836 0.754621 11.00000 -1.50000 H77B 2 0.147430 0.790090 0.731123 11.00000 -1.50000 H77C 2 0.254715 0.779269 0.708971 11.00000 -1.50000 AFIX 0 HKLF 4 REM 221226lu_lgpz235213_yb_3_0m_a.res in P2(1) REM wR2 = 0.1979, GooF = S = 1.001, Restrained GooF = 1.008 for all data REM R1 = 0.0678 for 14552 Fo > 4sig(Fo) and 0.1338 for all 29261 data REM 1720 parameters refined using 104 restraints END WGHT 0.1116 0.0000 REM Highest difference peak 0.396, deepest hole -0.504, 1-sigma level 0.053 Q1 1 -0.9212 0.7117 1.1299 11.00000 0.05 0.40 Q2 1 1.3004 0.6274 0.3448 11.00000 0.05 0.32 Q3 1 -1.0285 0.7497 1.1291 11.00000 0.05 0.32 Q4 1 1.4798 0.6816 0.2899 11.00000 0.05 0.29 Q5 1 0.4140 0.5941 0.6586 11.00000 0.05 0.28 Q6 1 -1.0980 0.7521 1.1534 11.00000 0.05 0.28 Q7 1 -1.1034 0.7255 1.1789 11.00000 0.05 0.28 Q8 1 -0.9202 0.6697 1.1626 11.00000 0.05 0.25 Q9 1 1.3505 0.6794 0.2845 11.00000 0.05 0.25 Q10 1 -0.2252 0.6493 0.9405 11.00000 0.05 0.23 Q11 1 1.2795 0.6565 0.3054 11.00000 0.05 0.23 Q12 1 1.3965 0.6466 0.3455 11.00000 0.05 0.23 Q13 1 0.4072 0.5352 0.6873 11.00000 0.05 0.22 Q14 1 0.7258 0.6075 0.4955 11.00000 0.05 0.22 Q15 1 -0.8814 0.6670 1.0833 11.00000 0.05 0.21 Q16 1 0.0944 0.5815 0.7005 11.00000 0.05 0.20 Q17 1 -1.0825 0.5314 0.8613 11.00000 0.05 0.20 Q18 1 1.4621 0.6854 0.2523 11.00000 0.05 0.20 Q19 1 -0.2363 0.4451 0.9615 11.00000 0.05 0.20 Q20 1 0.5600 0.5679 0.6099 11.00000 0.05 0.20 Q21 1 -1.1659 0.6474 1.1913 11.00000 0.05 0.20 Q22 1 -1.1639 0.6795 1.0772 11.00000 0.05 0.20 Q23 1 -0.4636 0.6725 0.9429 11.00000 0.05 0.20 Q24 1 0.5566 0.6217 0.6810 11.00000 0.05 0.20 Q25 1 1.0609 0.5982 0.4008 11.00000 0.05 0.20 Q26 1 0.3591 0.5106 1.0328 11.00000 0.05 0.19 Q27 1 -0.1290 0.5742 0.7907 11.00000 0.05 0.19 Q28 1 -0.8043 0.6990 0.8867 11.00000 0.05 0.19 Q29 1 -1.0155 0.6774 1.1887 11.00000 0.05 0.19 Q30 1 0.4621 0.2749 0.3440 11.00000 0.05 0.18 Q31 1 -0.8525 0.7224 1.0947 11.00000 0.05 0.18 Q32 1 0.3624 0.5599 0.7084 11.00000 0.05 0.18 Q33 1 0.2259 0.5591 0.7078 11.00000 0.05 0.18 Q34 1 1.0628 0.6280 0.4024 11.00000 0.05 0.18 Q35 1 -1.4132 0.6608 1.2346 11.00000 0.05 0.18 Q36 1 0.8163 0.1271 0.4912 11.00000 0.05 0.18 Q37 1 -1.1547 0.6259 1.3371 11.00000 0.05 0.18 Q38 1 -0.3974 0.6946 0.9884 11.00000 0.05 0.18 Q39 1 1.0333 0.5748 0.4415 11.00000 0.05 0.18 Q40 1 -1.1056 0.6358 0.8680 11.00000 0.05 0.18 Q41 1 1.1943 0.2981 0.3206 11.00000 0.05 0.18 Q42 1 1.4206 0.6387 0.2874 11.00000 0.05 0.18 Q43 1 -0.8798 0.2272 0.9534 11.00000 0.05 0.18 Q44 1 0.6848 0.3067 0.4547 11.00000 0.05 0.18 Q45 1 0.7228 0.6227 0.3368 11.00000 0.05 0.18 Q46 1 0.9300 0.2993 0.5018 11.00000 0.05 0.18 Q47 1 -1.2027 0.5387 1.2758 11.00000 0.05 0.18 Q48 1 -0.7779 0.6495 1.1031 11.00000 0.05 0.18 Q49 1 0.1801 0.3598 0.3222 11.00000 0.05 0.18 Q50 1 -0.2869 0.6231 0.9237 11.00000 0.05 0.18 Q51 1 -0.8006 0.6210 1.1033 11.00000 0.05 0.17 Q52 1 -0.2595 0.5440 0.7958 11.00000 0.05 0.17 Q53 1 0.6602 0.6278 0.5096 11.00000 0.05 0.17 Q54 1 0.9836 0.6379 0.4615 11.00000 0.05 0.17 Q55 1 -0.4877 0.6820 0.9629 11.00000 0.05 0.17 Q56 1 -1.2226 0.5586 0.9490 11.00000 0.05 0.17 Q57 1 -0.6371 0.3778 1.0888 11.00000 0.05 0.17 Q58 1 -0.9158 0.2390 0.9175 11.00000 0.05 0.17 Q59 1 -0.1082 0.6407 0.7844 11.00000 0.05 0.17 Q60 1 0.6141 0.4791 0.5056 11.00000 0.05 0.17 Q61 1 0.6649 0.5126 0.4985 11.00000 0.05 0.17 Q62 1 -0.3886 0.5614 0.9996 11.00000 0.05 0.17 Q63 1 1.2502 0.6818 0.3438 11.00000 0.05 0.17 Q64 1 -0.4413 0.6613 0.9618 11.00000 0.05 0.17 Q65 1 -1.0031 0.6474 1.3347 11.00000 0.05 0.17 Q66 1 1.1289 0.2020 0.4785 11.00000 0.05 0.17 Q67 1 0.8193 0.3018 0.5658 11.00000 0.05 0.17 Q68 1 1.0761 0.2462 0.5780 11.00000 0.05 0.17 Q69 1 -0.8100 0.3988 0.9709 11.00000 0.05 0.17 Q70 1 0.2868 0.4699 1.0381 11.00000 0.05 0.16 Q71 1 -0.4029 0.3230 0.9871 11.00000 0.05 0.16 Q72 1 -1.0399 0.6962 1.3080 11.00000 0.05 0.16 Q73 1 -0.2423 0.5294 0.7914 11.00000 0.05 0.16 Q74 1 -0.7195 0.6562 0.9049 11.00000 0.05 0.16 Q75 1 0.8797 0.4460 0.4095 11.00000 0.05 0.16 Q76 1 1.2381 0.6261 0.3725 11.00000 0.05 0.16 Q77 1 0.3944 0.2522 0.4260 11.00000 0.05 0.16 Q78 1 1.1298 0.5750 0.4668 11.00000 0.05 0.16 Q79 1 0.2767 0.8781 0.7165 11.00000 0.05 0.16 Q80 1 0.4744 0.5545 0.6891 11.00000 0.05 0.16 Q81 1 0.2371 0.5203 1.0091 11.00000 0.05 0.16 Q82 1 0.7075 0.7301 0.4881 11.00000 0.05 0.16 Q83 1 0.6588 0.5420 0.2863 11.00000 0.05 0.16 Q84 1 0.5042 0.5391 0.7086 11.00000 0.05 0.16 ; _shelx_res_checksum 20086 _shelx_hkl_file ; -1 0 0 6.10 0.80 1 0 0 6.10 0.80 -2 0 0 67.19 5.40 2 0 0 67.79 5.40 -3 0 0 160.48 11.90 -3 0 0 153.88 11.30 3 0 0 159.18 11.90 4 0 0 785.32 53.39 -4 0 0 741.63 53.29 -4 0 0 700.83 52.69 5 0 0 33.90 4.40 -5 0 0 35.10 5.00 -5 0 0 38.70 3.20 5 0 0 31.00 3.20 6 0 0 839.22 60.69 -6 0 0 832.82 59.69 6 0 0 844.72 59.69 -7 0 0 422.46 29.50 7 0 0 421.26 29.50 7 0 0 390.66 32.70 7 0 0 401.66 30.90 -8 0 0 47.30 4.80 8 0 0 47.50 4.80 8 0 0 40.80 6.80 -9 0 0 15.60 3.10 9 0 0 12.20 2.90 -10 0 0 1.70 3.40 10 0 0 1.20 2.90 -11 0 0 1.70 3.50 11 0 0 1.00 3.40 -12 0 0 -1.80 3.70 12 0 0 1.00 3.60 -13 0 0 4.80 3.90 13 0 0 15.30 4.00 -14 0 0 9.70 4.60 0 -1 0 1.50 0.40 0 1 0 2.70 0.50 1 -1 0 410.26 30.40 1 1 0 448.16 30.40 -1 1 0 417.46 30.40 -2 -1 0 2460.75 176.18 2 -1 0 2449.45 176.18 2 -1 0 2533.35 176.28 3 -1 0 1202.58 83.39 -3 -1 0 1215.08 83.39 -3 -1 0 1127.39 82.89 -3 1 0 1117.29 82.89 3 1 0 1183.08 83.39 -4 -1 0 919.01 59.99 -4 -1 0 818.52 59.29 4 -1 0 846.02 59.99 4 1 0 796.32 59.29 4 1 0 876.01 59.99 -4 1 0 759.12 59.29 5 -1 0 128.09 10.40 5 -1 0 135.59 10.50 -5 -1 0 125.49 9.10 -5 -1 0 127.39 10.30 5 1 0 116.59 10.30 -5 1 0 116.79 9.00 5 1 0 116.49 9.00 -6 -1 0 44.40 5.10 6 -1 0 45.50 5.40 -6 -1 0 33.70 3.60 6 -1 0 38.00 5.20 6 -1 0 40.00 3.70 6 1 0 32.90 3.50 -6 1 0 35.50 3.50 6 1 0 26.10 4.70 -7 -1 0 197.88 15.10 -7 -1 0 219.48 14.80 7 -1 0 202.18 15.20 7 -1 0 200.58 17.10 -7 1 0 220.18 15.10 7 1 0 197.68 17.00 7 1 0 198.28 15.10 -8 -1 0 42.10 4.90 8 -1 0 48.30 7.20 8 -1 0 45.70 5.00 8 1 0 47.20 4.30 -8 1 0 49.99 5.00 8 1 0 45.00 7.00 -9 -1 0 4.70 3.00 9 -1 0 2.60 2.70 -9 1 0 0.70 2.60 9 1 0 6.50 2.60 10 -1 0 15.40 3.40 -10 -1 0 11.80 3.70 10 1 0 11.40 3.10 -10 1 0 9.30 3.20 -11 -1 0 8.90 3.90 11 -1 0 7.10 3.60 11 1 0 5.40 3.20 -11 1 0 7.10 3.90 12 -1 0 2.50 3.70 -12 -1 0 0.40 4.10 -12 1 0 2.70 4.20 12 1 0 6.60 3.70 13 -1 0 1.90 4.00 -13 -1 0 5.90 4.00 13 1 0 7.30 3.50 -13 1 0 4.00 4.00 14 -1 0 -2.10 4.80 -14 -1 0 3.20 5.50 -14 1 0 2.40 3.60 1 -2 0 288.77 21.20 1 2 0 300.17 21.20 -1 2 0 292.27 21.20 -2 -2 0 896.51 59.79 2 -2 0 790.62 59.79 2 2 0 823.62 59.79 -3 -2 0 1660.53 112.49 -3 -2 0 1513.85 111.89 3 -2 0 1554.14 112.49 3 -2 0 1581.74 112.49 -3 2 0 1514.55 111.89 3 2 0 1645.54 112.49 4 -2 0 859.61 59.59 -4 -2 0 835.52 59.49 4 -2 0 801.72 59.49 -4 -2 0 819.12 58.79 4 2 0 806.22 58.79 -4 2 0 832.62 58.79 4 2 0 844.02 59.49 -5 -2 0 113.59 8.20 -5 -2 0 119.19 9.70 5 -2 0 121.89 9.80 -5 -2 0 105.19 8.00 5 -2 0 118.29 9.90 -5 -2 0 107.19 8.00 -5 2 0 107.09 8.20 5 2 0 104.69 8.10 5 2 0 116.99 9.70 -6 -2 0 14.60 1.50 -6 -2 0 16.00 2.10 6 -2 0 19.50 4.30 6 -2 0 19.60 4.20 -6 -2 0 16.30 3.90 6 2 0 20.20 4.10 7 -2 0 116.19 11.50 -7 -2 0 109.39 10.80 -7 -2 0 104.59 8.10 7 -2 0 128.39 8.70 -7 -2 0 113.99 8.60 -7 2 0 113.99 8.60 7 2 0 105.79 8.40 7 2 0 99.89 11.00 8 -2 0 26.60 6.30 -8 -2 0 21.90 3.00 8 -2 0 20.40 3.00 8 2 0 16.40 2.60 8 2 0 10.30 5.50 -8 2 0 17.30 2.80 9 -2 0 1.60 2.80 -9 -2 0 4.10 2.70 9 2 0 2.40 2.30 -9 2 0 1.00 2.70 -10 -2 0 14.40 3.70 10 -2 0 11.80 3.70 -10 2 0 8.20 3.50 10 2 0 7.40 2.80 11 -2 0 3.70 3.60 -11 -2 0 4.60 4.00 -11 2 0 7.90 3.80 11 2 0 7.60 3.20 -12 -2 0 24.50 4.80 12 -2 0 10.30 4.00 -12 2 0 27.00 4.70 12 2 0 12.80 3.70 13 -2 0 25.50 4.50 -13 -2 0 15.10 4.90 -13 2 0 17.40 4.60 14 -2 0 -2.20 3.70 -14 2 0 2.80 4.00 0 -3 0 4.90 1.40 0 3 0 3.50 1.40 -1 -3 0 43.40 4.00 1 -3 0 42.90 4.10 2 -3 0 88.09 6.70 -2 3 0 75.19 6.70 2 3 0 76.79 6.70 -3 -3 0 477.25 35.10 3 -3 0 531.55 35.90 -3 -3 0 524.35 35.80 3 -3 0 509.35 35.80 -3 -3 0 484.85 35.10 -3 3 0 467.85 35.10 3 3 0 466.35 35.70 4 -3 0 75.99 7.60 -4 -3 0 88.69 6.30 -4 -3 0 77.29 6.10 -4 -3 0 88.89 6.10 -4 -3 0 75.19 7.50 4 -3 0 74.89 7.70 4 3 0 78.39 7.60 -4 3 0 86.69 6.20 4 3 0 93.69 6.20 -5 -3 0 493.65 34.20 -5 -3 0 434.46 34.10 -5 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0 107.09 11.80 8 -4 0 101.39 8.30 8 4 0 77.89 10.70 -8 4 0 96.19 7.80 8 4 0 97.29 7.50 9 -4 0 1.70 3.30 -9 -4 0 2.70 2.80 -9 4 0 0.30 2.70 9 4 0 1.80 2.20 -10 -4 0 20.70 3.90 10 -4 0 18.80 4.00 10 4 0 18.10 3.00 -10 4 0 22.40 3.90 -11 -4 0 2.30 3.90 11 -4 0 0.20 4.10 -11 4 0 3.80 4.10 11 4 0 3.80 2.70 -12 -4 0 2.70 4.40 12 -4 0 2.10 4.40 -12 4 0 7.00 3.90 13 -4 0 29.40 4.90 -13 4 0 17.10 4.60 14 -4 0 5.70 4.20 -14 4 0 2.20 3.50 0 -5 0 1.40 2.10 0 -5 0 2.50 0.70 0 5 0 2.70 2.10 -1 -5 0 380.46 27.00 1 -5 0 402.16 27.10 -1 -5 0 360.56 26.20 -1 5 0 346.97 27.00 1 5 0 352.86 27.00 -2 -5 0 78.99 7.50 2 -5 0 85.89 7.60 -2 -5 0 83.09 6.20 -2 5 0 87.59 7.70 2 5 0 88.39 7.60 -2 5 0 86.79 6.20 -3 -5 0 826.82 58.79 -3 -5 0 803.52 58.69 3 -5 0 875.31 59.69 -3 5 0 853.11 58.69 3 5 0 811.22 59.59 -3 5 0 793.12 59.59 -4 -5 0 3.90 1.50 -4 -5 0 4.70 1.00 4 -5 0 3.30 2.90 4 -5 0 3.10 3.40 -4 -5 0 4.20 2.80 4 5 0 5.20 3.00 -4 5 0 5.20 1.10 -5 -5 0 85.29 8.10 -5 -5 0 74.89 5.10 5 -5 0 69.09 8.30 -5 -5 0 69.09 5.50 -5 -5 0 66.39 5.10 5 -5 0 69.69 7.90 -5 5 0 54.49 5.30 5 5 0 67.79 7.90 -6 -5 0 112.89 8.30 -6 -5 0 113.39 7.80 -6 -5 0 106.59 7.80 6 -5 0 107.39 11.10 -6 -5 0 109.49 10.70 6 -5 0 118.19 10.90 -6 5 0 105.99 8.10 6 5 0 100.49 10.70 6 5 0 92.79 7.80 -7 -5 0 95.99 7.50 7 -5 0 96.59 11.70 -7 -5 0 99.49 8.10 -7 -5 0 76.49 10.90 7 5 0 103.49 11.40 7 5 0 107.29 7.60 -7 5 0 113.99 7.90 8 -5 0 2.80 2.90 -8 -5 0 8.30 3.00 -8 -5 0 7.80 1.50 8 5 0 12.70 2.00 -8 5 0 11.00 2.60 9 -5 0 34.50 4.60 -9 -5 0 28.80 4.20 -9 5 0 31.00 3.90 9 5 0 27.50 3.10 -10 -5 0 9.20 3.60 10 -5 0 4.50 3.80 10 5 0 5.80 2.40 -10 5 0 6.50 3.60 -11 -5 0 28.30 4.90 11 -5 0 27.80 5.10 -11 5 0 38.30 5.00 12 -5 0 10.10 4.60 -12 -5 0 18.20 6.20 -12 5 0 27.00 4.60 13 -5 0 -3.80 4.10 -13 5 0 -0.80 3.70 14 -5 0 -2.00 3.70 -14 5 0 1.90 3.40 0 -6 0 312.17 22.90 0 -6 0 300.77 21.80 0 6 0 308.07 22.90 1 -6 0 1824.72 137.29 -1 -6 0 1766.12 137.29 -1 -6 0 1917.71 138.09 1 -6 0 2094.49 138.19 1 6 0 1988.10 138.19 -1 6 0 2033.70 138.19 -2 -6 0 137.49 11.60 -2 -6 0 135.49 10.30 2 -6 0 134.69 11.70 2 6 0 159.78 11.90 -2 6 0 153.08 10.30 -2 6 0 139.29 11.80 3 -6 0 229.98 17.90 -3 -6 0 233.18 16.50 3 6 0 231.58 17.80 -3 6 0 235.38 18.00 -3 6 0 223.18 16.50 -4 -6 0 143.29 10.90 4 -6 0 146.99 13.00 -4 -6 0 150.78 11.10 -4 -6 0 153.48 12.80 -4 6 0 155.98 11.00 4 6 0 163.28 12.90 5 -6 0 77.49 9.70 -5 -6 0 89.59 6.60 -5 -6 0 89.79 6.60 -5 -6 0 90.69 9.50 -5 -6 0 91.99 7.00 5 -6 0 89.59 10.00 5 6 0 89.29 9.40 5 6 0 86.09 6.50 -5 6 0 92.79 6.80 6 -6 0 10.30 5.30 -6 -6 0 15.20 1.80 -6 -6 0 15.70 1.90 -6 -6 0 7.50 4.80 -6 -6 0 15.20 2.60 6 -6 0 12.10 5.00 6 6 0 16.20 4.80 -6 6 0 18.10 2.10 6 6 0 20.70 1.80 -7 -6 0 127.19 13.40 7 -6 0 137.09 14.10 -7 -6 0 135.19 9.70 -7 -6 0 135.89 10.20 7 6 0 123.99 13.20 7 6 0 120.79 9.60 -7 6 0 139.89 10.00 -8 -6 0 40.30 3.80 -8 -6 0 51.69 4.80 8 -6 0 32.70 4.70 8 6 0 41.20 3.90 -8 6 0 52.39 5.00 -9 -6 0 15.10 3.60 9 -6 0 12.30 3.80 9 6 0 18.90 2.40 -9 6 0 21.30 3.50 10 -6 0 3.60 4.00 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74.99 10.90 4 10 0 71.19 9.50 -4 10 0 77.29 10.00 -4 10 0 86.89 6.30 -5 -10 0 -4.00 5.70 5 10 0 4.40 6.10 -6 -10 0 57.39 5.40 -6 -10 0 67.29 5.40 -6 10 0 66.29 5.70 -7 -10 0 33.60 3.30 -7 10 0 30.80 3.60 -8 -10 0 1.60 2.80 -8 10 0 2.90 2.80 9 -10 0 7.50 4.20 -9 10 0 6.70 3.60 10 -10 0 3.10 4.60 -10 10 0 3.20 3.60 11 -10 0 1.00 4.60 -11 10 0 3.10 4.00 12 -10 0 4.60 4.90 -12 10 0 24.40 4.60 13 -10 0 3.20 4.10 -13 10 0 0.80 3.50 14 -10 0 -1.50 3.40 0 -11 0 4.50 5.60 0 11 0 7.90 5.70 1 -11 0 195.98 18.70 -1 -11 0 228.08 15.70 -1 -11 0 219.78 19.00 1 -11 0 222.88 15.70 1 11 0 203.78 19.00 -1 11 0 223.18 19.30 -2 -11 0 184.28 16.90 -2 -11 0 185.38 13.30 2 -11 0 189.38 17.10 2 -11 0 181.78 13.30 -2 11 0 176.48 17.10 2 11 0 189.08 17.20 -2 11 0 181.48 13.40 3 -11 0 42.30 7.80 -3 -11 0 55.39 8.70 -3 -11 0 55.29 4.20 -3 11 0 39.30 4.10 -3 11 0 51.29 8.40 3 11 0 40.50 7.70 4 -11 0 14.40 7.50 -4 -11 0 14.10 6.40 -4 -11 0 22.50 2.30 4 11 0 18.20 7.50 -4 11 0 13.30 7.00 -4 11 0 14.10 2.20 -5 -11 0 104.89 7.40 -5 11 0 93.39 7.50 5 11 0 71.49 11.40 -6 -11 0 41.50 4.30 -6 -11 0 44.20 4.00 -7 -11 0 43.40 3.90 -7 11 0 35.50 4.10 -8 -11 0 28.80 3.70 -8 11 0 20.30 3.50 -9 -11 0 -1.90 1.80 9 -11 0 1.20 4.10 -9 11 0 1.10 3.50 10 -11 0 5.70 4.70 -10 11 0 0.40 3.90 11 -11 0 1.10 4.50 -11 11 0 4.40 3.80 12 -11 0 5.80 4.80 -12 11 0 5.40 4.20 13 -11 0 0.70 4.00 -13 11 0 -1.10 3.20 14 -11 0 0.30 3.20 0 -12 0 134.79 10.20 0 -12 0 133.99 14.80 0 12 0 150.98 14.90 1 -12 0 42.20 3.80 -1 -12 0 52.79 8.60 -1 -12 0 40.90 3.80 1 -12 0 44.70 8.50 -1 12 0 28.60 7.40 1 12 0 47.00 8.30 -2 -12 0 95.89 7.10 -2 -12 0 82.59 10.90 2 -12 0 94.19 7.00 2 -12 0 89.39 12.70 2 12 0 86.29 11.30 -2 12 0 77.49 10.70 -2 12 0 96.59 7.10 -3 -12 0 66.59 5.10 3 -12 0 46.70 9.00 -3 12 0 68.39 5.20 3 12 0 57.29 9.50 -3 12 0 40.10 8.80 -4 -12 0 24.00 8.40 -4 -12 0 27.80 3.10 4 12 0 26.10 8.60 -4 12 0 31.80 3.10 -5 -12 0 3.30 2.10 -5 12 0 4.30 2.20 -6 -12 0 20.20 2.70 -6 -12 0 9.60 2.60 -6 12 0 19.20 3.00 -7 -12 0 42.40 4.10 -7 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4 5.20 4.10 10 -7 -4 7.70 4.20 -10 7 4 11.40 3.70 10 7 -4 13.90 2.80 9 -7 -4 27.00 4.60 9 7 -4 27.10 3.00 -9 7 4 23.50 3.60 -8 -7 4 12.10 2.10 8 -7 -4 8.60 3.40 8 7 -4 10.40 2.10 -8 7 4 7.20 2.50 -7 -7 4 31.80 3.20 7 -7 -4 27.40 3.60 7 -7 -4 16.80 7.90 -7 -7 4 30.00 2.50 -7 7 4 23.70 2.80 7 7 -4 23.10 2.60 7 7 -4 19.30 7.50 6 -7 -4 206.28 18.60 6 -7 -4 200.78 19.30 -6 -7 4 217.48 15.00 6 7 -4 196.88 15.00 -6 7 4 213.18 15.10 6 7 -4 206.48 18.90 -5 -7 4 65.09 5.10 -5 -7 4 66.99 8.40 5 -7 -4 61.89 9.10 5 -7 -4 70.99 8.60 5 7 -4 64.09 4.90 5 7 -4 57.89 7.70 -5 7 4 60.69 5.00 4 -7 -4 266.77 20.70 -4 -7 4 230.58 19.90 4 -7 -4 244.08 20.10 -4 -7 4 263.17 17.90 4 7 -4 245.48 17.80 -4 7 4 250.17 17.80 4 7 -4 237.38 20.10 3 -7 -4 120.39 10.20 -3 -7 4 103.69 7.20 -3 -7 4 90.49 9.60 -3 7 4 86.49 7.10 3 7 -4 98.19 9.90 -3 7 4 100.09 10.00 -2 -7 4 365.56 29.30 2 -7 -4 406.16 29.40 -2 -7 4 388.46 28.00 -2 7 4 363.46 27.90 -2 7 4 428.96 29.50 2 7 -4 412.26 29.60 -1 -7 4 240.88 19.10 1 -7 -4 231.58 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21.60 2.90 0 -11 -14 1.00 7.10 -1 -11 -14 73.69 6.20 1 -11 14 68.39 6.20 -1 11 -14 71.89 6.40 2 -11 14 41.80 4.30 -2 -11 -14 49.50 5.10 -2 11 -14 53.79 5.20 -3 -11 -14 8.80 2.80 3 -11 14 19.30 2.70 -3 11 -14 16.50 3.00 4 -11 14 34.40 3.40 -4 -11 -14 28.30 3.50 -4 11 -14 33.60 3.80 -5 -11 -14 21.00 3.40 -5 11 -14 30.80 4.00 -6 -11 -14 5.30 3.40 -6 11 -14 -0.40 3.50 -7 -11 -14 8.60 3.80 -7 11 -14 9.80 4.20 -8 -11 -14 5.50 4.30 -8 11 -14 3.00 4.20 -9 -11 -14 8.70 4.60 -9 11 -14 4.70 4.30 -10 -11 -14 -5.10 4.60 -10 11 -14 -0.10 4.60 11 -11 14 3.30 4.40 -11 11 -14 -6.30 4.70 12 -11 14 2.90 3.70 -12 11 -14 -2.30 3.60 13 -12 -14 1.00 4.70 12 -12 -14 0.70 5.40 11 -12 -14 0.20 5.30 -10 -12 14 6.70 3.80 10 -12 -14 5.60 4.30 9 -12 -14 2.20 4.50 -9 -12 14 2.60 3.70 8 -12 -14 8.50 4.10 -8 -12 14 9.20 4.00 -7 -12 14 136.59 11.40 7 -12 -14 141.29 11.70 6 -12 -14 7.80 3.40 -6 -12 14 15.00 3.50 5 -12 -14 18.60 3.40 -5 -12 14 16.60 3.50 5 -12 -14 12.60 2.30 4 -12 -14 11.10 2.30 -4 -12 14 8.70 2.70 4 -12 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-22 19.10 2.80 2 -7 -22 19.50 2.90 -2 -7 22 18.60 3.40 1 -7 -22 46.60 4.50 1 -7 -22 41.40 4.20 -1 -7 22 56.19 5.60 1 7 -22 49.80 4.50 1 7 -22 56.39 5.20 0 -7 -22 5.40 2.60 0 -7 22 7.20 3.10 0 7 -22 3.10 2.60 0 7 -22 3.40 2.70 1 -7 22 4.10 3.10 -1 -7 -22 3.90 2.50 -1 7 -22 1.70 2.70 -1 7 -22 -0.30 2.90 2 -7 22 13.00 3.20 -2 -7 -22 13.60 3.00 -2 7 -22 14.30 3.10 -2 7 -22 6.90 3.00 3 -7 22 7.80 3.20 -3 -7 -22 11.00 3.00 -3 7 -22 3.70 3.00 -3 7 -22 9.60 3.40 4 -7 22 0.60 3.00 -4 -7 -22 4.10 3.20 -4 7 -22 3.80 3.50 -4 7 -22 4.70 3.30 5 -7 22 40.60 4.60 -5 -7 -22 54.79 5.20 -5 7 -22 40.40 5.50 -5 7 -22 38.20 5.30 -6 -7 -22 -0.50 3.70 -6 7 -22 0.10 4.30 -6 7 -22 2.10 4.50 -7 -7 -22 8.40 4.30 -7 -7 -22 -1.00 6.00 -7 7 -22 0.00 5.40 -7 7 -22 6.30 5.10 -8 -7 -22 1.00 4.70 -8 -7 -22 -1.00 7.30 -8 7 -22 6.30 5.50 -9 -7 -22 4.30 5.00 -9 -7 -22 -15.20 7.90 -9 7 -22 2.60 6.40 -10 -7 -22 11.30 9.10 -10 -7 -22 3.50 3.30 -10 7 -22 7.30 6.40 11 -7 22 -3.80 3.00 -11 7 -22 4.80 6.80 -12 7 -22 2.30 5.90 13 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-22 2.90 3.10 2 -9 22 17.40 3.50 -2 -9 -22 9.40 3.00 -2 9 -22 12.40 3.20 -2 9 -22 9.80 3.40 -3 -9 -22 7.00 3.10 3 -9 22 5.30 3.20 -3 9 -22 2.60 3.70 -3 9 -22 3.90 3.10 -4 -9 -22 7.20 3.50 4 -9 22 6.80 3.20 -4 9 -22 -0.10 3.90 -4 9 -22 6.10 3.60 -5 -9 -22 14.50 4.00 5 -9 22 17.70 3.10 -5 9 -22 20.30 4.80 -5 9 -22 3.80 4.50 -6 -9 -22 7.20 4.20 -6 9 -22 7.50 4.70 -7 -9 -22 11.80 4.60 -7 9 -22 2.00 5.20 -8 -9 -22 10.80 5.00 -8 9 -22 2.80 6.00 -9 -9 -22 2.00 5.10 -9 9 -22 1.30 6.00 -10 -9 -22 -1.00 3.20 -10 9 -22 5.50 6.20 11 -9 22 -0.10 3.20 -11 9 -22 -5.90 6.00 13 -10 -22 3.50 4.40 12 -10 -22 -1.10 4.90 11 -10 -22 5.90 5.20 10 -10 -22 1.80 5.40 -10 -10 22 0.50 4.50 -9 -10 22 7.70 4.80 9 -10 -22 24.00 5.40 -8 -10 22 14.70 4.80 8 -10 -22 19.90 5.30 -7 -10 22 12.40 4.60 7 -10 -22 7.10 4.70 -6 -10 22 148.09 12.80 6 -10 -22 158.58 12.70 -5 -10 22 35.20 5.10 5 -10 -22 39.90 4.90 4 -10 -22 4.30 2.50 4 -10 -22 7.10 3.50 -4 -10 22 5.30 3.40 3 -10 -22 58.99 5.10 3 -10 -22 50.29 4.70 -3 -10 22 40.80 5.10 2 -10 -22 50.59 4.80 -2 -10 22 38.50 4.90 2 -10 -22 46.00 4.50 -1 -10 22 7.30 3.40 1 -10 -22 6.00 2.90 1 10 -22 8.40 3.40 0 -10 22 178.68 13.20 0 -10 -22 157.78 12.90 0 10 -22 176.28 13.40 1 -10 22 21.40 3.80 -1 -10 -22 20.80 3.50 -1 10 -22 22.40 3.60 2 -10 22 4.60 3.30 -2 -10 -22 2.90 3.10 -2 10 -22 3.70 3.10 3 -10 22 9.30 3.30 -3 -10 -22 12.30 3.30 -3 10 -22 5.20 3.40 4 -10 22 2.20 3.00 -4 -10 -22 5.40 3.40 -4 10 -22 3.00 3.80 -5 -10 -22 12.90 4.20 -5 10 -22 25.80 5.10 -6 -10 -22 -5.20 4.30 -6 10 -22 0.70 4.70 -7 -10 -22 3.40 4.70 -7 10 -22 -6.40 5.20 -8 -10 -22 3.80 5.10 -8 10 -22 11.70 6.00 -9 -10 -22 5.50 4.90 -9 10 -22 2.00 5.80 -10 -10 -22 -0.40 3.10 -10 10 -22 -0.30 5.50 -11 10 -22 0.50 5.30 12 -11 -22 0.20 4.50 11 -11 -22 4.50 4.90 10 -11 -22 7.30 5.40 -10 -11 22 9.80 4.40 9 -11 -22 14.90 5.30 -9 -11 22 20.10 5.10 -8 -11 22 25.30 5.20 8 -11 -22 29.40 5.50 7 -11 -22 15.70 5.00 -7 -11 22 10.80 4.40 -6 -11 22 36.50 5.10 6 -11 -22 31.30 5.30 -5 -11 22 7.90 3.90 5 -11 -22 20.10 4.20 -4 -11 22 20.60 4.20 4 -11 -22 34.70 4.40 4 -11 -22 27.70 3.40 3 -11 -22 11.40 3.10 3 -11 -22 15.20 3.20 -3 -11 22 18.10 3.90 2 -11 -22 19.70 3.40 -2 -11 22 22.50 4.20 1 -11 -22 27.90 3.70 -1 -11 22 25.40 4.00 1 11 -22 18.50 3.90 0 -11 -22 88.89 7.90 0 -11 22 90.79 8.10 0 11 -22 80.49 8.50 1 -11 22 16.00 3.80 -1 -11 -22 19.90 3.50 -1 11 -22 18.90 3.80 2 -11 22 40.70 4.70 -2 -11 -22 34.60 4.50 -2 11 -22 44.40 5.00 -3 -11 -22 1.30 3.40 3 -11 22 3.00 3.30 -3 11 -22 -1.80 3.80 -4 -11 -22 5.30 3.80 4 -11 22 -1.70 3.00 -4 11 -22 -1.70 4.10 -5 -11 -22 6.20 4.10 -5 11 -22 5.50 4.60 -6 -11 -22 13.50 4.60 -6 11 -22 20.40 5.80 -7 -11 -22 -2.80 5.00 -7 11 -22 3.00 5.30 -8 -11 -22 4.10 5.30 -8 11 -22 3.10 6.00 -9 -11 -22 -0.10 5.10 -9 11 -22 0.40 6.30 -10 -11 -22 -1.70 3.10 -10 11 -22 0.00 6.00 -11 11 -22 -3.50 4.70 12 -12 -22 1.70 4.60 11 -12 -22 4.40 5.00 10 -12 -22 -1.90 4.90 -10 -12 22 -6.40 4.10 9 -12 -22 -1.50 5.30 -9 -12 22 9.90 4.60 8 -12 -22 5.20 5.40 -8 -12 22 -4.90 4.90 -7 -12 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4 -28 25.40 4.20 -2 -4 -28 8.20 3.50 2 -4 28 2.50 3.60 -2 4 -28 0.80 3.60 -2 4 -28 -0.40 4.00 3 -4 28 4.50 3.90 -3 -4 -28 5.10 3.80 -3 4 -28 4.00 4.10 -3 4 -28 -6.60 4.70 -4 -4 -28 -0.10 4.00 4 -4 28 2.40 3.80 -4 4 -28 3.50 4.40 -4 4 -28 0.80 5.50 -5 -4 -28 -2.10 1.60 -5 -4 -28 3.50 4.40 5 -4 28 -2.80 3.80 -5 4 -28 6.10 4.90 -5 4 -28 0.30 6.00 -6 -4 -28 8.70 5.00 -6 4 -28 15.30 7.00 -6 4 -28 12.40 5.60 -7 -4 -28 -5.80 5.30 -7 4 -28 6.50 5.90 -7 4 -28 11.40 7.50 -8 -4 -28 8.90 5.80 -8 4 -28 11.20 5.60 -8 4 -28 9.90 7.40 -9 -4 -28 3.00 3.50 -9 -4 -28 -1.10 3.40 -9 4 -28 3.50 3.40 -9 4 -28 3.90 3.80 -10 -4 -28 -0.90 2.90 -10 4 -28 -2.40 6.70 13 -5 -28 13.30 5.90 12 -5 -28 -3.90 4.10 11 -5 -28 5.20 4.60 -9 -5 28 5.70 5.00 9 -5 -28 4.00 4.80 9 5 -28 5.70 4.30 -8 -5 28 -1.40 5.00 8 -5 -28 7.80 4.70 8 5 -28 2.00 4.30 -8 5 28 2.10 1.40 -7 -5 28 9.40 4.60 7 -5 -28 5.60 4.40 -7 5 28 2.40 5.10 7 5 -28 4.50 4.10 6 -5 -28 23.70 4.40 -6 -5 28 16.40 4.90 5 -5 -28 7.70 3.90 -5 -5 28 11.60 4.40 4 -5 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-1.0775 1.4047 14 -2 -23 3.3537 4.5358 14 -2 -22 -4.0341 -3.6443 14 -2 -21 -2.1396 -6.1953 14 -2 -20 2.6762 4.7088 14 -2 -19 0.4743 0.3258 14 -2 -18 -2.4854 -2.7229 14 -2 -17 -0.1447 1.9858 14 -2 -16 4.4319 -0.2708 14 -2 -15 3.2937 -2.2081 14 -2 -14 -4.6772 0.3514 14 -2 -13 -2.4041 3.4045 14 -2 -12 3.7440 -0.7265 14 -2 -11 -2.1694 -0.2732 14 -2 -10 0.4120 1.0200 14 -2 -9 1.5241 -2.2071 14 -2 -8 0.2012 -1.4790 14 -2 -7 -2.0466 -0.3371 14 -2 -6 2.0466 4.8928 14 -2 -5 3.0653 -1.3394 14 -2 -4 -2.9725 -4.6748 14 -2 -3 -4.4248 5.1792 14 -2 -2 -0.3340 -1.1015 14 -2 -1 4.8599 -0.2840 14 -1 -23 1.0093 -3.0408 14 -1 -22 -0.8314 -2.6554 14 -1 -21 2.5464 3.1626 14 -1 -20 -0.2529 1.4705 14 -1 -19 -3.0662 -1.3327 14 -1 -18 0.5815 0.1602 14 -1 -17 2.7677 0.4435 14 -1 -16 2.7659 0.1404 14 -1 -15 -1.6126 -1.1544 14 -1 -14 -7.8000 0.0706 14 -1 -13 2.3687 0.1052 14 -1 -12 3.9476 0.3638 14 -1 -11 0.6824 0.4958 14 -1 -10 1.0306 -3.3741 14 -1 -9 -1.4804 -0.3724 14 -1 -8 -2.7680 1.6764 14 -1 -7 0.4644 1.9249 14 -1 -6 2.2138 2.5033 14 -1 -5 -3.6885 -1.0283 14 -1 -4 -2.1587 -1.2685 14 -1 -3 3.0432 0.5126 14 -1 -2 1.9893 0.4872 14 -1 -1 2.2975 -1.5141 14 0 0 -3.6211 0.0268 14 0 1 -5.0393 -0.1242 14 0 2 2.4375 0.5550 14 0 3 -0.1262 -0.5926 14 0 4 -1.4805 -0.3492 14 0 5 1.2798 1.1064 14 0 6 1.6511 0.1367 14 0 7 2.4867 -1.4818 14 0 8 -4.2315 0.2985 14 0 9 2.9045 1.3940 14 0 10 2.0091 -0.6898 14 0 11 -5.9862 -1.0953 14 0 12 3.4811 0.7266 14 0 13 7.3495 0.6568 14 0 14 -6.0947 -0.6312 14 0 15 -3.8833 -0.2193 14 0 16 0.9158 0.4257 14 1 0 -1.0228 -3.0985 14 1 1 2.2392 1.8608 14 1 2 -1.5672 0.8759 14 1 3 0.6724 1.3909 14 1 4 0.3987 -0.6367 14 1 5 2.7009 -0.6282 14 1 6 -0.1050 2.6583 14 1 7 -3.2426 -2.3267 14 1 8 1.1478 -1.7038 14 1 9 -0.0920 1.1083 14 1 10 2.7154 -0.5669 14 1 11 0.2411 -2.0083 14 1 12 1.0425 1.6721 14 1 13 -0.1345 0.8616 14 1 14 -1.4645 -3.5295 14 1 15 -3.4295 -3.6458 14 1 16 1.8144 5.6759 14 2 0 3.4178 0.5427 14 2 1 -4.0016 -0.0076 14 2 2 -2.1764 -0.4842 14 2 3 4.9824 1.3600 14 2 4 0.8078 2.1078 14 2 5 -1.9269 -0.7962 14 2 6 -0.3318 -1.5326 14 2 7 1.4813 0.8184 14 2 8 0.1855 1.7908 14 2 9 1.3003 -0.9657 14 2 10 1.8043 -0.9298 14 2 11 -0.3152 1.0249 14 2 12 -3.7634 -0.4080 14 2 13 0.1684 -2.3536 14 2 14 0.1790 1.9601 14 2 15 -2.3875 -1.4480 14 3 0 -2.3186 0.8726 14 3 1 0.8882 -1.1312 14 3 2 -2.7661 -2.5881 14 3 3 0.3485 0.6520 14 3 4 3.7175 3.2084 14 3 5 -2.8638 -2.6455 14 3 6 -0.5445 -0.4376 14 3 7 0.4761 1.8543 14 3 8 0.7300 1.5976 14 3 9 3.6662 1.6767 14 3 10 -1.6526 -5.8269 14 3 11 -3.9549 -3.0540 14 3 12 1.3014 -0.3372 14 3 13 2.8271 0.8904 14 3 14 0.1108 -0.6121 14 3 15 -1.2700 2.4674 14 4 0 -1.0126 -1.3422 14 4 1 1.5082 -0.8889 14 4 2 2.3242 2.4758 14 4 3 -0.6833 -1.4874 14 4 4 -1.7752 0.1525 14 4 5 -2.6874 2.3266 14 4 6 0.0375 2.3698 14 4 7 5.9066 -2.0205 14 4 8 0.1891 0.8826 14 4 9 -0.4605 -1.6628 14 4 10 1.4566 -3.6736 14 4 11 -0.4784 0.6552 14 4 12 -0.6425 4.6728 14 4 13 -1.3429 -0.4047 14 4 14 1.2192 -2.9275 14 4 15 -0.9144 1.5996 14 5 0 0.0942 4.7662 14 5 1 4.1047 -2.0286 14 5 2 -2.1310 0.6365 14 5 3 -2.0658 -1.0230 14 5 4 -0.5152 -2.5330 14 5 5 -0.8624 2.6828 14 5 6 3.8149 -0.0778 14 5 7 4.4495 1.9234 14 5 8 -1.7927 2.1110 14 5 9 -0.1388 -2.9585 14 5 10 -0.5650 -2.2131 14 5 11 -0.9352 1.6243 14 5 12 -0.5878 -0.5374 14 5 13 0.7289 -1.8020 14 5 14 -0.4284 -0.4696 14 6 0 3.1615 -1.6324 14 6 1 -6.1337 1.5548 14 6 2 -1.5524 0.1468 14 6 3 1.6658 -1.4604 14 6 4 2.0746 -0.2423 14 6 5 1.6745 1.9947 14 6 6 -3.1225 3.0492 14 6 7 -3.4901 -0.9637 14 6 8 3.6055 -0.2545 14 6 9 2.3626 -1.0394 14 6 10 -0.5846 -1.7336 14 6 11 1.2551 -0.5876 14 6 12 0.6316 -0.3397 14 6 13 -2.7588 1.3528 14 7 0 2.4171 -1.4504 14 7 1 -2.5714 -4.0937 14 7 2 -0.3730 2.9065 14 7 3 2.0961 -0.1669 14 7 4 -2.5123 -0.9042 14 7 5 -2.6453 1.7158 14 7 6 -1.6201 0.6949 14 7 7 4.1003 -2.3111 14 7 8 6.7269 4.8060 14 7 9 0.7690 0.6461 14 7 10 -2.6883 -6.1086 14 7 11 -1.3664 -0.5451 14 7 12 -1.7294 2.9656 14 8 0 0.7126 -1.1387 14 8 1 2.9066 -1.7004 14 8 2 -0.8159 0.9938 14 8 3 -1.7594 1.4789 14 8 4 -0.6549 -0.4129 14 8 5 -3.3299 -1.0446 14 8 6 2.8299 4.4987 14 8 7 3.3823 2.3806 14 8 8 2.1655 -3.5327 14 8 9 0.7828 -1.1507 14 9 0 3.5468 -2.3136 14 9 1 -2.0872 -3.1649 14 9 2 1.8884 2.3402 14 9 3 -0.7668 -3.2823 14 9 4 -0.6175 3.8020 14 9 5 1.7848 5.4933 14 9 6 -0.0764 -0.7795 15 -5 -10 -3.3810 -2.5050 15 -5 -9 -1.7377 -2.7991 15 -5 -8 -4.6208 -0.4018 15 -5 -7 2.1900 1.5449 15 -4 -12 1.3602 -2.4981 15 -4 -11 -8.1854 -4.1979 15 -4 -10 -1.5800 -0.9874 15 -4 -9 5.5127 1.0551 15 -4 -8 1.5537 2.5292 15 -4 -7 0.4398 4.6076 15 -3 -12 1.6557 -2.9151 15 -3 -11 -0.2070 -1.8771 15 -3 -10 -3.6310 5.2630 15 -3 -9 2.6994 3.4065 15 -3 -8 -0.2817 0.1522 15 -3 -7 -3.0624 -1.9259 15 0 7 0.6857 -0.6772 15 0 8 1.5540 -0.6355 15 1 4 2.8967 -1.8781 15 1 5 -2.5506 -0.7351 15 1 6 0.4296 -0.0472 15 1 7 1.2578 2.4761 15 1 8 0.1906 1.1276 15 2 2 3.5097 0.4194 15 2 3 0.4202 0.4022 15 2 4 -2.0447 2.0192 15 2 5 -0.9653 -1.3425 15 2 6 -2.6572 0.8921 15 2 7 1.8670 1.4621 15 2 8 1.0194 -1.6418 15 3 1 -2.9619 -4.6676 15 3 2 -0.5042 1.8620 15 3 3 -1.7934 2.1463 15 3 4 0.6534 -2.3387 15 3 5 2.0428 -0.2000 15 3 6 -0.6710 -0.5172 15 4 1 2.0129 1.4663 15 4 2 -3.9775 -0.4488 15 4 3 -1.1102 3.8606 15 4 4 4.2917 -1.2641 15 4 5 2.9513 -2.3011 0 0 0 0.0 0.0 ; _shelx_fab_checksum 10712 _olex2_submission_special_instructions 'No special instructions were received' _site XU 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 Cu4 Cu 0.22569(9) 0.57384(6) 0.70005(3) 0.0579(4) Uani 1 1 d . . . . . Cu3 Cu 0.06435(10) 0.58651(7) 0.74402(4) 0.0683(4) Uani 1 1 d . . . . . Cu2 Cu -1.23826(12) 0.70475(9) 1.21415(4) 0.0889(5) Uani 1 1 d . . . . . Cu1 Cu -1.39863(12) 0.68783(10) 1.25717(4) 0.0951(6) Uani 1 1 d . . . . . O31 O 1.1103(5) 0.4622(3) 0.56998(17) 0.0603(15) Uani 1 1 d . . . . . O20 O 0.1043(5) 0.5841(3) 0.65937(16) 0.0668(16) Uani 1 1 d . . . . . O29 O 0.3868(4) 0.4906(3) 0.47853(19) 0.0700(17) Uani 1 1 d . . . . . O16 O -0.8335(5) 0.6907(3) 0.88582(18) 0.0762(18) Uani 1 1 d . . . . . O15 O -1.0923(4) 0.5987(3) 0.9934(2) 0.0727(18) Uani 1 1 d . . . . . O30 O 0.6863(5) 0.5671(3) 0.37994(18) 0.0758(18) Uani 1 1 d . . . . . O25 O 0.8560(5) 0.2876(3) 0.57065(18) 0.0754(18) Uani 1 1 d . . . . . O24 O 0.3178(5) 0.5578(4) 0.74825(19) 0.082(2) Uani 1 1 d . . . . . O21 O 0.1128(6) 0.6732(3) 0.7464(2) 0.085(2) Uani 1 1 d . . . . . O26 O 0.7374(6) 0.1483(3) 0.43964(19) 0.087(2) Uani 1 1 d . . . . . O32 O 1.0796(5) 0.2743(3) 0.46023(18) 0.0697(17) Uani 1 1 d . . . . . O28 O 0.5000(6) 0.3465(3) 0.3682(2) 0.092(2) Uani 1 1 d . . . . . O18 O 0.1835(6) 0.4817(3) 0.69940(19) 0.0753(18) Uani 1 1 d . . . . . O14 O -0.9821(5) 0.4722(3) 0.8804(2) 0.085(2) Uani 1 1 d . . . . . O23 O 0.1793(5) 0.5622(4) 0.78482(17) 0.082(2) Uani 1 1 d . . . . . O10 O -0.4048(6) 0.3938(3) 0.9631(2) 0.0809(19) Uani 1 1 d . . . . . C96 C 1.0239(6) 0.5355(4) 0.4832(2) 0.0430(19) Uani 1 1 d . . . . . O9 O -0.3737(5) 0.5742(4) 1.07819(19) 0.0850(19) Uani 1 1 d . U . . . C56 C -0.9469(6) 0.6696(4) 0.9751(3) 0.055(2) Uani 1 1 d . . . . . H56 H -0.938346 0.687564 1.000112 0.066 Uiso 1 1 calc R U . . . O19 O -0.0281(5) 0.6025(4) 0.69687(19) 0.082(2) Uani 1 1 d . . . . . C94 C 0.8968(6) 0.5936(4) 0.4398(2) 0.054(2) Uani 1 1 d . . . . . H94 H 0.880803 0.612748 0.415290 0.065 Uiso 1 1 calc R U . . . N3 N 0.3633(4) 0.5655(3) 0.66466(14) 0.0597(19) Uani 1 1 d G . . . . C81 C 0.3784(4) 0.5128(2) 0.64206(17) 0.069(3) Uani 1 1 d G . . . . H81 H 0.330121 0.477415 0.642568 0.082 Uiso 1 1 calc R U . . . C82 C 0.4642(5) 0.5117(2) 0.61872(16) 0.075(3) Uani 1 1 d G . . . . H82 H 0.474553 0.475694 0.603272 0.090 Uiso 1 1 calc R U . . . C83 C 0.5348(4) 0.5635(3) 0.61797(15) 0.057(2) Uani 1 1 d G . . . . C84 C 0.5197(4) 0.6162(2) 0.64057(18) 0.073(3) Uani 1 1 d G . . . . H84 H 0.567986 0.651585 0.640063 0.087 Uiso 1 1 calc R U . . . C85 C 0.4339(5) 0.6173(2) 0.66391(16) 0.074(3) Uani 1 1 d G . . . . H85 H 0.423555 0.653307 0.679358 0.088 Uiso 1 1 calc R U . . . C95 C 1.0019(6) 0.5654(4) 0.4490(2) 0.052(2) Uani 1 1 d . . . . . C98 C 1.1292(6) 0.4994(4) 0.4946(2) 0.052(2) Uani 1 1 d . . . . . H98A H 1.175587 0.500555 0.472968 0.063 Uiso 1 1 calc R U . . . H98B H 1.170641 0.521189 0.516609 0.063 Uiso 1 1 calc R U . . . O22 O 0.2422(5) 0.6623(3) 0.70493(18) 0.0722(18) Uani 1 1 d . . . . . O8 O -1.5010(5) 0.6826(5) 1.2090(2) 0.105(3) Uani 1 1 d . . . . . C128 C 0.5404(6) 0.5577(4) 0.4653(3) 0.056(2) Uani 1 1 d . . . . . H128 H 0.542431 0.577549 0.489732 0.067 Uiso 1 1 calc R U . . . C104 C 1.1060(6) 0.3858(5) 0.4787(3) 0.057(2) Uani 1 1 d . . . . . H104 H 1.119103 0.397077 0.453306 0.069 Uiso 1 1 calc R U . . . O17 O 0.0373(6) 0.4932(4) 0.7334(2) 0.087(2) Uani 1 1 d . . . . . O13 O -1.0508(6) 0.3763(4) 1.0225(3) 0.111(3) Uani 1 1 d . . . . . C24 C -0.4709(6) 0.6495(4) 0.9904(3) 0.056(2) Uani 1 1 d . . . . . C93 C 0.8180(6) 0.5944(4) 0.4644(2) 0.050(2) Uani 1 1 d . . . . . C58 C -0.9006(7) 0.6667(4) 0.9121(3) 0.061(2) Uani 1 1 d . . . . . C55 C -1.0251(6) 0.6226(4) 0.9673(3) 0.056(2) Uani 1 1 d . . . . . C57 C -0.8819(6) 0.6912(4) 0.9490(2) 0.050(2) Uani 1 1 d . . . . . C129 C 0.6165(6) 0.5754(4) 0.4396(3) 0.058(2) Uani 1 1 d . . . . . C102 C 1.0608(6) 0.3069(4) 0.5235(3) 0.058(2) Uani 1 1 d . . . . . C135 C 1.0851(6) 0.5735(4) 0.4211(2) 0.055(2) Uani 1 1 d . . . . . C139 C 1.2621(7) 0.6124(5) 0.4081(3) 0.070(3) Uani 1 1 d . . . . . H139 H 1.332153 0.629023 0.417984 0.084 Uiso 1 1 calc R U . . . C127 C 0.4617(6) 0.5106(4) 0.4547(3) 0.055(2) Uani 1 1 d . . . . . C30 C -0.4174(8) 0.4193(5) 1.0276(3) 0.074(3) Uani 1 1 d . . . . . C100 C 1.0981(6) 0.4144(4) 0.5424(3) 0.058(2) Uani 1 1 d . . . . . C99 C 1.1118(6) 0.4316(4) 0.5053(2) 0.051(2) Uani 1 1 d . . . . . C112 C 0.7683(7) 0.1811(4) 0.4721(2) 0.057(2) Uani 1 1 d . . . . . C92 C 0.8421(6) 0.5652(4) 0.5004(2) 0.048(2) Uani 1 1 d . . . . . N5 N 0.3030(8) 0.4910(5) 0.9472(4) 0.104(3) Uani 1 1 d . U . . . C23 C -0.5048(6) 0.6667(4) 0.9527(3) 0.048(2) Uani 1 1 d . . . . . C110 C 0.7108(7) 0.2401(4) 0.5231(3) 0.061(2) Uani 1 1 d . . . . . H110 H 0.652900 0.256864 0.536316 0.073 Uiso 1 1 calc R U . . . C97 C 0.9449(6) 0.5370(4) 0.5089(2) 0.050(2) Uani 1 1 d . . . . . H97 H 0.961891 0.517833 0.533303 0.060 Uiso 1 1 calc R U . . . C21 C -0.6774(6) 0.7075(4) 0.9721(2) 0.051(2) Uani 1 1 d . . . . . C14 C -0.8567(7) 0.7034(6) 1.1000(3) 0.072(3) Uani 1 1 d . . . . . C88 C 0.7387(6) 0.5107(4) 0.5486(3) 0.058(2) Uani 1 1 d . . . . . H88 H 0.768584 0.471838 0.540762 0.069 Uiso 1 1 calc R U . . . C103 C 1.0825(7) 0.3241(4) 0.4858(3) 0.058(2) Uani 1 1 d . . . . . C89 C 0.7656(6) 0.5662(4) 0.5315(2) 0.0465(19) Uani 1 1 d . . . . . C130 C 0.6107(8) 0.5470(5) 0.4037(3) 0.064(2) Uani 1 1 d . . . . . C121 C 0.4823(7) 0.3265(5) 0.4045(3) 0.067(3) Uani 1 1 d . . . . . C111 C 0.6848(7) 0.2063(4) 0.4911(3) 0.061(2) Uani 1 1 d . . . . . C90 C 0.7258(6) 0.6235(4) 0.5455(2) 0.053(2) Uani 1 1 d . . . . . H90 H 0.747878 0.662704 0.535340 0.063 Uiso 1 1 calc R U . . . C86 C 0.6217(6) 0.5645(4) 0.5887(2) 0.057(2) Uani 1 1 d . . . . . C20 C -0.6472(6) 0.6891(4) 1.0094(2) 0.052(2) Uani 1 1 d . . . . . C138 C 1.2419(8) 0.6037(5) 0.3692(3) 0.070(3) Uani 1 1 d . . . . . C108 C 0.9056(7) 0.2278(4) 0.5182(3) 0.054(2) Uani 1 1 d . . . . . N2 N -0.0697(4) 0.6004(4) 0.77940(15) 0.079(2) Uani 1 1 d G . . . . C71 C -0.0938(6) 0.6623(3) 0.7892(2) 0.107(4) Uani 1 1 d G . . . . H71 H -0.057906 0.696685 0.778141 0.128 Uiso 1 1 calc R U . . . C72 C -0.1704(6) 0.6739(3) 0.8152(2) 0.098(4) Uani 1 1 d G . . . . H72 H -0.186904 0.716199 0.821896 0.118 Uiso 1 1 calc R U . . . C68 C -0.2230(5) 0.6236(3) 0.83138(17) 0.072(3) Uani 1 1 d G . . . . C69 C -0.1989(5) 0.5617(3) 0.82157(17) 0.073(3) Uani 1 1 d G . . . . H69 H -0.234832 0.527304 0.832634 0.088 Uiso 1 1 calc R U . . . C70 C -0.1223(5) 0.5501(3) 0.79558(18) 0.080(3) Uani 1 1 d G . . . . H70 H -0.105834 0.507789 0.788879 0.097 Uiso 1 1 calc R U . . . C113 C 0.8798(7) 0.1932(4) 0.4857(2) 0.055(2) Uani 1 1 d . . . . . H113 H 0.937374 0.177060 0.472023 0.066 Uiso 1 1 calc R U . . . C101 C 1.0700(7) 0.3521(4) 0.5520(3) 0.059(2) Uani 1 1 d . . . . . H101 H 1.057637 0.341566 0.577518 0.071 Uiso 1 1 calc R U . . . C54 C -1.0401(6) 0.5953(5) 0.9313(3) 0.063(2) Uani 1 1 d . . . . . O11 O -0.6147(8) 0.3813(5) 1.0787(3) 0.128(3) Uani 1 1 d D . . . . C22 C -0.6048(6) 0.6956(4) 0.9453(2) 0.052(2) Uani 1 1 d . . . . . H22 H -0.626357 0.708586 0.919703 0.062 Uiso 1 1 calc R U . . . O7 O -1.3593(6) 0.6942(4) 1.17326(18) 0.102(3) Uani 1 1 d . . . . . C15 C -0.8269(8) 0.7578(5) 1.0808(3) 0.071(3) Uani 1 1 d . . . . . H15 H -0.854030 0.798081 1.087447 0.086 Uiso 1 1 calc R U . . . C107 C 1.0271(8) 0.2399(4) 0.5323(3) 0.072(3) Uani 1 1 d . . . . . H10A H 1.039187 0.232647 0.560293 0.086 Uiso 1 1 calc R U . . . H10B H 1.074217 0.209709 0.519717 0.086 Uiso 1 1 calc R U . . . C91 C 0.6547(6) 0.6233(4) 0.5740(2) 0.056(2) Uani 1 1 d . . . . . H91 H 0.628583 0.662008 0.583616 0.067 Uiso 1 1 calc R U . . . C109 C 0.8218(8) 0.2517(4) 0.5377(3) 0.066(2) Uani 1 1 d . . . . . C62 C -0.4309(7) 0.6563(5) 0.9213(3) 0.062(2) Uani 1 1 d . . . . . C27 C -0.3719(7) 0.5493(4) 1.0133(3) 0.058(2) Uani 1 1 d . . . . . C29 C -0.4047(8) 0.4654(5) 1.0578(3) 0.074(3) Uani 1 1 d . . . . . H29 H -0.410149 0.453528 1.083678 0.089 Uiso 1 1 calc R U . . . O12 O -0.7420(7) 0.2677(4) 0.9431(3) 0.117(3) Uani 1 1 d . . . . . C87 C 0.6680(7) 0.5108(5) 0.5774(2) 0.061(2) Uani 1 1 d . . . . . H87 H 0.652037 0.471949 0.589313 0.074 Uiso 1 1 calc R U . . . C16 C -0.7570(7) 0.7524(5) 1.0518(3) 0.062(2) Uani 1 1 d . . . . . H16 H -0.737171 0.789598 1.038919 0.075 Uiso 1 1 calc R U . . . C63 C -0.4536(7) 0.6065(5) 0.8962(3) 0.069(3) Uani 1 1 d . . . . . H63 H -0.515559 0.579934 0.898843 0.083 Uiso 1 1 calc R U . . . C120 C 0.4187(7) 0.3664(4) 0.4250(4) 0.070(3) Uani 1 1 d . . . . . C134 C 0.7053(6) 0.6261(4) 0.4517(3) 0.055(2) Uani 1 1 d . . . . . H13A H 0.681664 0.651570 0.473081 0.066 Uiso 1 1 calc R U . . . H13B H 0.713093 0.654922 0.429843 0.066 Uiso 1 1 calc R U . . . C125 C 0.3746(6) 0.4285(4) 0.4092(3) 0.066(3) Uani 1 1 d . . . . . H12A H 0.358688 0.425130 0.380990 0.079 Uiso 1 1 calc R U . . . H12B H 0.304242 0.438313 0.419905 0.079 Uiso 1 1 calc R U . . . C26 C -0.3591(7) 0.6183(5) 1.0040(3) 0.067(3) Uani 1 1 d . . . . . H26A H -0.308760 0.622505 0.983665 0.080 Uiso 1 1 calc R U . . . H26B H -0.324822 0.640697 1.027069 0.080 Uiso 1 1 calc R U . . . C11 C -0.9498(6) 0.7046(5) 1.1251(2) 0.116(4) Uani 1 1 d G U . . . C10 C -0.9703(7) 0.7601(4) 1.1445(3) 0.127(4) Uani 1 1 d G U . . . H10 H -0.929068 0.797316 1.140464 0.153 Uiso 1 1 calc R U . . . C9 C -1.0511(7) 0.7611(4) 1.1698(3) 0.132(4) Uani 1 1 d G U . . . H9 H -1.065179 0.799012 1.183062 0.158 Uiso 1 1 calc R U . . . N1 N -1.1115(6) 0.7066(5) 1.1757(2) 0.129(3) Uani 1 1 d G U . . . C13 C -1.0909(7) 0.6511(4) 1.1563(3) 0.156(4) Uani 1 1 d G U . . . H13 H -1.132159 0.613917 1.160325 0.187 Uiso 1 1 calc R U . . . C12 C -1.0101(8) 0.6501(4) 1.1310(3) 0.151(4) Uani 1 1 d G U . . . H12 H -0.996048 0.612219 1.117726 0.182 Uiso 1 1 calc R U . . . O6 O -1.3642(7) 0.5937(4) 1.2499(3) 0.124(3) Uani 1 1 d . . . . . O5 O -1.2290(8) 0.6091(5) 1.2158(3) 0.144(4) Uani 1 1 d . . . . . O27 O 0.4286(5) 0.2741(4) 0.5144(2) 0.091(2) Uani 1 1 d . . . . . C136 C 1.0638(7) 0.5626(5) 0.3812(3) 0.073(3) Uani 1 1 d . . . . . H136 H 0.994864 0.544880 0.371035 0.087 Uiso 1 1 calc R U . . . C32 C -0.3797(7) 0.5043(6) 0.9833(3) 0.077(3) Uani 1 1 d . . . . . H32 H -0.372183 0.517536 0.957842 0.093 Uiso 1 1 calc R U . . . C80 C 0.2770(10) 0.5533(5) 0.7804(3) 0.075(3) Uani 1 1 d . . . . . C140 C 1.1875(6) 0.5986(4) 0.4332(2) 0.055(2) Uani 1 1 d . . . . . H140 H 1.206555 0.606503 0.459707 0.066 Uiso 1 1 calc R U . . . O1 O -1.2711(7) 0.7911(5) 1.2177(2) 0.102(3) Uani 1 1 d . . . . . C28 C -0.3841(7) 0.5285(5) 1.0482(3) 0.064(3) Uani 1 1 d . . . . . C64 C -0.3875(7) 0.5948(6) 0.8674(3) 0.080(3) Uani 1 1 d . . . . . H64 H -0.402753 0.559819 0.850565 0.096 Uiso 1 1 calc R U . . . C74 C 0.1049(9) 0.4614(5) 0.7156(3) 0.076(3) Uani 1 1 d . . . . . C59 C -0.9781(7) 0.6191(5) 0.9024(3) 0.073(3) Uani 1 1 d . . . . . H59 H -0.989178 0.603002 0.876945 0.088 Uiso 1 1 calc R U . . . C122 C 0.5240(7) 0.2705(5) 0.4226(3) 0.073(3) Uani 1 1 d . . . . . H122 H 0.565890 0.242577 0.408515 0.087 Uiso 1 1 calc R U . . . C67 C -0.3397(7) 0.6946(5) 0.9182(3) 0.077(3) Uani 1 1 d . . . . . H67 H -0.322043 0.727305 0.936449 0.093 Uiso 1 1 calc R U . . . N4 N 1.4740(5) 0.6616(4) 0.29285(18) 0.127(3) Uani 1 1 d G U . . . C143 C 1.3958(7) 0.6153(5) 0.28164(17) 0.142(4) Uani 1 1 d G U . . . H143 H 1.392376 0.597581 0.256636 0.171 Uiso 1 1 calc R U . . . C142 C 1.3225(7) 0.5950(5) 0.3070(2) 0.147(4) Uani 1 1 d G U . . . H142 H 1.269054 0.563300 0.299359 0.176 Uiso 1 1 calc R U . . . C141 C 1.3275(6) 0.6209(5) 0.3436(2) 0.121(4) Uani 1 1 d G U . . . C145 C 1.4058(7) 0.6672(5) 0.35481(17) 0.133(4) Uani 1 1 d G U . . . H145 H 1.409168 0.684939 0.379814 0.159 Uiso 1 1 calc R U . . . C144 C 1.4790(6) 0.6876(4) 0.3294(2) 0.133(4) Uani 1 1 d G U . . . H144 H 1.532492 0.719222 0.337091 0.159 Uiso 1 1 calc R U . . . C17 C -0.7173(6) 0.6972(5) 1.0418(3) 0.066(3) Uani 1 1 d . . . . . C49 C -0.9959(7) 0.4461(5) 0.9160(3) 0.065(3) Uani 1 1 d . . . . . C31 C -0.3985(7) 0.4405(6) 0.9910(3) 0.072(3) Uani 1 1 d . . . . . C106 C 1.0932(9) 0.4450(5) 0.6072(3) 0.091(3) Uani 1 1 d . . . . . H10C H 1.025994 0.419122 0.606675 0.136 Uiso 1 1 calc R U . . . H10D H 1.084488 0.483257 0.622495 0.136 Uiso 1 1 calc R U . . . H10E H 1.156957 0.420653 0.618723 0.136 Uiso 1 1 calc R U . . . C76 C 0.0074(8) 0.5976(5) 0.6646(3) 0.066(3) Uani 1 1 d . . . . . C126 C 0.4549(6) 0.4811(4) 0.4186(3) 0.058(2) Uani 1 1 d . . . . . C61 C -0.7916(6) 0.7387(4) 0.9596(3) 0.056(2) Uani 1 1 d . . . . . H61A H -0.812969 0.765550 0.980786 0.067 Uiso 1 1 calc R U . . . H61B H -0.784401 0.766607 0.937271 0.067 Uiso 1 1 calc R U . . . C50 C -0.9479(8) 0.3911(5) 0.9301(4) 0.083(3) Uani 1 1 d . . . . . H50 H -0.900958 0.368554 0.914822 0.099 Uiso 1 1 calc R U . . . C40 C -0.7128(9) 0.2995(6) 0.9743(4) 0.080(3) Uani 1 1 d . . . . . C65 C -0.2978(8) 0.6348(5) 0.8630(3) 0.072(3) Uani 1 1 d . . . . . C18 C -0.7450(7) 0.6431(4) 1.0619(3) 0.059(2) Uani 1 1 d . . . . . H18 H -0.713991 0.603498 1.055928 0.071 Uiso 1 1 calc R U . . . C53 C -1.1213(7) 0.5413(5) 0.9218(3) 0.074(3) Uani 1 1 d . . . . . H53A H -1.139899 0.538320 0.893696 0.089 Uiso 1 1 calc R U . . . H53B H -1.190527 0.549202 0.933684 0.089 Uiso 1 1 calc R U . . . C60 C -1.0721(7) 0.6169(5) 1.0310(3) 0.071(3) Uani 1 1 d . . . . . H60A H -1.068085 0.663265 1.032400 0.106 Uiso 1 1 calc R U . . . H60B H -1.001574 0.598785 1.042082 0.106 Uiso 1 1 calc R U . . . H60C H -1.132127 0.601857 1.045269 0.106 Uiso 1 1 calc R U . . . C133 C 0.4088(8) 0.5065(6) 0.5188(3) 0.088(3) Uani 1 1 d . . . . . H13C H 0.396282 0.551921 0.522247 0.133 Uiso 1 1 calc R U . . . H13D H 0.485970 0.496176 0.527740 0.133 Uiso 1 1 calc R U . . . H13E H 0.359104 0.482242 0.533531 0.133 Uiso 1 1 calc R U . . . C19 C -0.8157(7) 0.6457(5) 1.0903(3) 0.070(3) Uani 1 1 d . . . . . H19 H -0.835720 0.608115 1.102805 0.085 Uiso 1 1 calc R U . . . O2 O -1.4036(8) 0.7775(6) 1.2554(3) 0.127(4) Uani 1 1 d . . . . . C137 C 1.1410(8) 0.5771(6) 0.3572(3) 0.085(3) Uani 1 1 d . . . . . H137 H 1.124261 0.568273 0.330658 0.101 Uiso 1 1 calc R U . . . C37 C -0.6500(10) 0.3565(5) 1.0432(3) 0.076(3) Uani 1 1 d . . . . . O3 O -1.1447(6) 0.7062(6) 1.2632(3) 0.143(4) Uani 1 1 d . . . . . C78 C 0.1863(10) 0.6940(6) 0.7259(3) 0.086(3) Uani 1 1 d . . . . . C117 C 0.5075(8) 0.2542(4) 0.4594(3) 0.069(3) Uani 1 1 d . . . . . O4 O -1.2807(6) 0.6876(5) 1.2994(2) 0.132(4) Uani 1 1 d . . . . . C132 C 0.6768(10) 0.5408(6) 0.3433(3) 0.097(4) Uani 1 1 d . . . . . H13F H 0.716489 0.567316 0.326303 0.145 Uiso 1 1 calc R U . . . H13G H 0.598377 0.538293 0.333281 0.145 Uiso 1 1 calc R U . . . H13H H 0.708945 0.498119 0.344492 0.145 Uiso 1 1 calc R U . . . C119 C 0.4002(7) 0.3477(5) 0.4617(3) 0.065(3) Uani 1 1 d . . . . . H119 H 0.353850 0.373277 0.475570 0.078 Uiso 1 1 calc R U . . . C66 C -0.2742(8) 0.6855(5) 0.8888(3) 0.077(3) Uani 1 1 d . . . . . H66 H -0.213907 0.713218 0.885902 0.093 Uiso 1 1 calc R U . . . C45 C -0.9653(9) 0.3667(5) 0.9661(4) 0.084(3) Uani 1 1 d . . . . . C131 C 0.5287(7) 0.4998(5) 0.3936(3) 0.066(3) Uani 1 1 d . . . . . H131 H 0.524951 0.480775 0.368896 0.080 Uiso 1 1 calc R U . . . C47 C -1.0872(7) 0.4556(5) 0.9720(3) 0.077(3) Uani 1 1 d . . . . . H47 H -1.138062 0.477479 0.986080 0.093 Uiso 1 1 calc R U . . . C46 C -1.0363(9) 0.4023(6) 0.9869(4) 0.087(3) Uani 1 1 d . . . . . C105 C 1.1155(8) 0.2887(5) 0.4230(3) 0.085(3) Uani 1 1 d . . . . . H10F H 1.078618 0.259976 0.403730 0.128 Uiso 1 1 calc R U . . . H10G H 1.195983 0.283188 0.424073 0.128 Uiso 1 1 calc R U . . . H10H H 1.096086 0.332558 0.416092 0.128 Uiso 1 1 calc R U . . . C123 C 0.5591(13) 0.3078(7) 0.3436(3) 0.137(6) Uani 1 1 d . . . . . H12C H 0.550226 0.325246 0.317587 0.206 Uiso 1 1 calc R U . . . H12D H 0.529567 0.264581 0.343272 0.206 Uiso 1 1 calc R U . . . H12E H 0.637964 0.307141 0.353248 0.206 Uiso 1 1 calc R U . . . C116 C 0.5647(8) 0.1954(4) 0.4769(3) 0.074(3) Uani 1 1 d . . . . . H11A H 0.524970 0.180788 0.498496 0.089 Uiso 1 1 calc R U . . . H11B H 0.559954 0.161288 0.457360 0.089 Uiso 1 1 calc R U . . . C114 C 0.8173(9) 0.1292(5) 0.4167(3) 0.087(3) Uani 1 1 d . . . . . H11C H 0.790320 0.092405 0.401498 0.130 Uiso 1 1 calc R U . . . H11D H 0.885283 0.117844 0.432919 0.130 Uiso 1 1 calc R U . . . H11E H 0.833086 0.163929 0.399532 0.130 Uiso 1 1 calc R U . . . C79 C 0.3626(10) 0.5359(7) 0.8141(3) 0.115(4) Uani 1 1 d . . . . . H79A H 0.423914 0.512604 0.804460 0.173 Uiso 1 1 calc R U . . . H79B H 0.327531 0.509282 0.832260 0.173 Uiso 1 1 calc R U . . . H79C H 0.391133 0.574609 0.826987 0.173 Uiso 1 1 calc R U . . . C38 C -0.7612(12) 0.3430(6) 1.0306(4) 0.102(4) Uani 1 1 d . . . . . H38 H -0.817051 0.352485 1.046797 0.122 Uiso 1 1 calc R U . . . C75 C -0.0769(9) 0.6067(7) 0.6294(3) 0.105(4) Uani 1 1 d . . . . . H75A H -0.104026 0.650495 0.628747 0.158 Uiso 1 1 calc R U . . . H75B H -0.139265 0.577628 0.630866 0.158 Uiso 1 1 calc R U . . . H75C H -0.041408 0.597971 0.606138 0.158 Uiso 1 1 calc R U . . . C39 C -0.7892(8) 0.3173(5) 0.9966(4) 0.079(3) Uani 1 1 d . . . . . C36 C -0.5695(10) 0.3390(5) 1.0233(3) 0.082(3) Uani 1 1 d . . . . . C124 C 0.3743(10) 0.3162(7) 0.5386(3) 0.116(5) Uani 1 1 d . . . . . H12F H 0.293898 0.313346 0.532128 0.175 Uiso 1 1 calc R U . . . H12G H 0.398836 0.359693 0.534698 0.175 Uiso 1 1 calc R U . . . H12H H 0.393234 0.304145 0.565501 0.175 Uiso 1 1 calc R U . . . C41 C -0.5992(9) 0.3078(5) 0.9890(4) 0.092(3) Uani 1 1 d . . . . . H41 H -0.542814 0.291582 0.974830 0.110 Uiso 1 1 calc R U . . . C8 C -1.4654(9) 0.6885(6) 1.1781(3) 0.088(3) Uani 1 1 d . . . . . O34 O 0.3473(9) 0.4386(5) 0.8969(3) 0.143(3) Uani 1 1 d . U . . . C146 C 0.3518(12) 0.4443(7) 0.9325(5) 0.125(4) Uani 1 1 d . U . . . H146 H 0.391354 0.414056 0.948750 0.150 Uiso 1 1 calc R U . . . C115 C 0.7761(11) 0.3160(7) 0.5894(3) 0.119(5) Uani 1 1 d . . . . . H11F H 0.728180 0.341663 0.571199 0.179 Uiso 1 1 calc R U . . . H11G H 0.811251 0.343157 0.609812 0.179 Uiso 1 1 calc R U . . . H11H H 0.731643 0.283439 0.600537 0.179 Uiso 1 1 calc R U . . . C44 C -0.9141(9) 0.3071(5) 0.9795(4) 0.100(4) Uani 1 1 d . . . . . H44A H -0.916808 0.276838 0.957799 0.120 Uiso 1 1 calc R U . . . H44B H -0.956455 0.288623 0.999386 0.120 Uiso 1 1 calc R U . . . O33 O 0.4385(14) 0.3561(6) 0.8503(4) 0.221(6) Uani 1 1 d . . . . . H33D H 0.483249 0.367060 0.870222 0.332 Uiso 1 1 d R U . . . H33E H 0.429709 0.390410 0.836622 0.332 Uiso 1 1 d R U . . . C51 C -0.8431(11) 0.6650(8) 0.8494(4) 0.134(6) Uani 1 1 d . . . . . H51A H -0.790666 0.685975 0.834040 0.201 Uiso 1 1 calc R U . . . H51B H -0.918816 0.671228 0.837196 0.201 Uiso 1 1 calc R U . . . H51C H -0.826534 0.619588 0.850996 0.201 Uiso 1 1 calc R U . . . C149 C -0.9201(10) 0.4404(7) 0.8559(4) 0.122(5) Uani 1 1 d . . . . . H14A H -0.927529 0.461472 0.830868 0.183 Uiso 1 1 calc R U . . . H14B H -0.946545 0.396635 0.852909 0.183 Uiso 1 1 calc R U . . . H14C H -0.842077 0.440441 0.866528 0.183 Uiso 1 1 calc R U . . . C34 C -0.3606(16) 0.5506(8) 1.1153(4) 0.161(6) Uani 1 1 d . U . . . H34A H -0.424076 0.523731 1.119452 0.242 Uiso 1 1 calc R U . . . H34B H -0.356086 0.585907 1.133547 0.242 Uiso 1 1 calc R U . . . H34C H -0.292278 0.525560 1.119095 0.242 Uiso 1 1 calc R U . . . C52 C -1.1103(11) 0.4151(7) 1.0464(4) 0.122(5) Uani 1 1 d . . . . . H52A H -1.189400 0.414277 1.037128 0.183 Uiso 1 1 calc R U . . . H52B H -1.082811 0.458691 1.045894 0.183 Uiso 1 1 calc R U . . . H52C H -1.099868 0.399011 1.072804 0.183 Uiso 1 1 calc R U . . . O35 O -0.3870(12) 0.4356(7) 0.8264(5) 0.203(5) Uani 1 1 d G . . . . H35C H -0.317505 0.443359 0.833693 0.304 Uiso 1 1 d G U . . . H35D H -0.396903 0.394985 0.823925 0.304 Uiso 1 1 d G U . . . C73 C 0.0815(11) 0.3898(6) 0.7109(4) 0.120(4) Uani 1 1 d . . . . . H73A H 0.002291 0.381928 0.711964 0.180 Uiso 1 1 calc R U . . . H73B H 0.124405 0.366654 0.731718 0.180 Uiso 1 1 calc R U . . . H73C H 0.103076 0.375478 0.686198 0.180 Uiso 1 1 calc R U . . . C33 C -0.3773(10) 0.4093(6) 0.9272(4) 0.115(5) Uani 1 1 d . . . . . H33A H -0.386237 0.371989 0.910473 0.172 Uiso 1 1 calc R U . . . H33B H -0.300009 0.423585 0.929059 0.172 Uiso 1 1 calc R U . . . H33C H -0.425937 0.443296 0.916347 0.172 Uiso 1 1 calc R U . . . C148 C 0.2966(14) 0.4986(8) 0.9903(5) 0.164(6) Uani 1 1 d . U . . . H14D H 0.300648 0.456790 1.002548 0.246 Uiso 1 1 calc R U . . . H14E H 0.226387 0.519010 0.994613 0.246 Uiso 1 1 calc R U . . . H14F H 0.358568 0.524777 1.001376 0.246 Uiso 1 1 calc R U . . . C7 C -1.5467(10) 0.6880(9) 1.1425(3) 0.145(6) Uani 1 1 d . . . . . H7A H -1.618722 0.672710 1.148970 0.217 Uiso 1 1 calc R U . . . H7B H -1.519346 0.659939 1.123334 0.217 Uiso 1 1 calc R U . . . H7C H -1.554847 0.731037 1.132129 0.217 Uiso 1 1 calc R U . . . C2 C -1.3424(16) 0.8111(8) 1.2382(5) 0.126(6) Uani 1 1 d . . . . . C147 C 0.2481(11) 0.5422(6) 0.9271(5) 0.146(5) Uani 1 1 d . U . . . H14G H 0.250683 0.536376 0.899467 0.219 Uiso 1 1 calc R U . . . H14H H 0.284950 0.582061 0.935186 0.219 Uiso 1 1 calc R U . . . H14I H 0.170626 0.543683 0.932690 0.219 Uiso 1 1 calc R U . . . C42 C -0.6633(10) 0.2553(7) 0.9168(4) 0.124(5) Uani 1 1 d . . . . . H42A H -0.696178 0.227072 0.896491 0.187 Uiso 1 1 calc R U . . . H42B H -0.597675 0.235153 0.930276 0.187 Uiso 1 1 calc R U . . . H42C H -0.641754 0.295261 0.905349 0.187 Uiso 1 1 calc R U . . . C4 C -1.1792(11) 0.7032(8) 1.2953(4) 0.121(5) Uani 1 1 d . . . . . C1 C -1.3654(13) 0.8818(8) 1.2442(7) 0.197(9) Uani 1 1 d . . . . . H1A H -1.445248 0.889760 1.239309 0.295 Uiso 1 1 calc R U . . . H1B H -1.326040 0.906997 1.226500 0.295 Uiso 1 1 calc R U . . . H1C H -1.339648 0.893645 1.270698 0.295 Uiso 1 1 calc R U . . . C48 C -1.0661(7) 0.4773(5) 0.9378(3) 0.074(3) Uani 1 1 d . . . . . C35 C -0.4469(10) 0.3532(5) 1.0361(4) 0.095(3) Uani 1 1 d . . . . . H35A H -0.431797 0.345554 1.064044 0.114 Uiso 1 1 calc R U . . . H35B H -0.399742 0.323934 1.022843 0.114 Uiso 1 1 calc R U . . . C25 C -0.5433(7) 0.6600(4) 1.0176(3) 0.066(3) Uani 1 1 d . . . . . H25 H -0.521707 0.646923 1.043235 0.080 Uiso 1 1 calc R U . . . C6 C -1.2927(13) 0.5754(8) 1.2332(4) 0.124(5) Uani 1 1 d . . . . . C3 C -1.1068(12) 0.7079(11) 1.3326(4) 0.188(9) Uani 1 1 d . . . . . H3A H -1.028937 0.710207 1.327532 0.282 Uiso 1 1 calc R U . . . H3B H -1.117869 0.670430 1.348253 0.282 Uiso 1 1 calc R U . . . H3C H -1.126226 0.746039 1.346305 0.282 Uiso 1 1 calc R U . . . C5 C -1.2773(19) 0.5022(9) 1.2321(7) 0.241(13) Uani 1 1 d . . . . . H5A H -1.289747 0.484113 1.256990 0.361 Uiso 1 1 calc R U . . . H5B H -1.201768 0.492311 1.226381 0.361 Uiso 1 1 calc R U . . . H5C H -1.330680 0.484086 1.212074 0.361 Uiso 1 1 calc R U . . . C43 C -0.6990(12) 0.4003(10) 1.1004(4) 0.197(10) Uani 1 1 d D . . . . H43A H -0.758451 0.420588 1.083561 0.296 Uiso 1 1 calc R U . . . H43B H -0.669267 0.430457 1.120085 0.296 Uiso 1 1 calc R U . . . H43C H -0.728620 0.363219 1.112669 0.296 Uiso 1 1 calc R U . . . C118 C 0.4459(7) 0.2939(5) 0.4788(3) 0.069(3) Uani 1 1 d . . . . . C77 C 0.2157(11) 0.7654(5) 0.7306(4) 0.120(5) Uani 1 1 d . . . . . H77A H 0.263390 0.771836 0.754621 0.179 Uiso 1 1 calc R U . . . H77B H 0.147430 0.790090 0.731123 0.179 Uiso 1 1 calc R U . . . H77C H 0.254715 0.779269 0.708971 0.179 Uiso 1 1 calc R U . . . 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 Cu4 0.0475(7) 0.0739(9) 0.0555(7) 0.0007(7) 0.0208(6) 0.0014(7) Cu3 0.0494(7) 0.0943(11) 0.0646(8) 0.0006(8) 0.0224(6) 0.0072(7) Cu2 0.0692(9) 0.1225(15) 0.0828(10) 0.0266(10) 0.0444(8) 0.0138(9) Cu1 0.0614(9) 0.1539(18) 0.0764(10) 0.0296(11) 0.0372(8) 0.0026(10) O31 0.068(4) 0.054(4) 0.061(4) -0.001(3) 0.011(3) -0.004(3) O20 0.055(3) 0.079(4) 0.067(4) -0.003(3) 0.014(3) 0.004(3) O29 0.033(3) 0.091(5) 0.089(5) -0.012(4) 0.018(3) -0.005(3) O16 0.062(4) 0.101(5) 0.070(4) 0.002(4) 0.029(3) -0.012(4) O15 0.042(3) 0.091(5) 0.089(5) 0.004(4) 0.025(3) -0.015(3) O30 0.072(4) 0.097(5) 0.060(4) 0.015(4) 0.012(3) -0.020(4) O25 0.068(4) 0.092(5) 0.071(4) -0.026(4) 0.032(3) -0.013(4) O24 0.055(4) 0.121(6) 0.072(4) 0.008(4) 0.014(3) 0.010(4) O21 0.081(4) 0.087(5) 0.094(5) -0.018(4) 0.048(4) 0.000(4) O26 0.094(5) 0.097(5) 0.078(5) -0.026(4) 0.041(4) -0.033(4) O32 0.069(4) 0.063(4) 0.081(4) -0.014(4) 0.029(3) -0.009(3) O28 0.089(5) 0.081(5) 0.108(6) -0.003(5) 0.023(4) 0.003(4) O18 0.073(4) 0.064(4) 0.090(5) 0.009(4) 0.015(4) 0.005(4) O14 0.074(4) 0.065(4) 0.119(6) -0.016(4) 0.025(4) -0.002(4) O23 0.056(4) 0.119(6) 0.071(4) -0.007(4) 0.014(3) 0.022(4) O10 0.083(5) 0.084(5) 0.079(5) -0.014(4) 0.023(4) 0.024(4) C96 0.037(4) 0.037(4) 0.058(5) 0.003(4) 0.019(4) -0.003(3) O9 0.093(5) 0.086(5) 0.078(5) 0.004(4) 0.015(4) 0.004(4) C56 0.039(4) 0.052(5) 0.075(6) -0.002(5) 0.011(4) 0.016(4) O19 0.054(4) 0.113(6) 0.081(5) -0.004(4) 0.018(3) 0.014(4) C94 0.047(5) 0.053(5) 0.067(5) 0.021(4) 0.028(4) 0.013(4) N3 0.051(4) 0.074(5) 0.059(4) -0.005(4) 0.027(3) -0.008(4) C81 0.052(5) 0.063(6) 0.096(7) -0.006(6) 0.035(5) -0.002(5) C82 0.053(5) 0.086(8) 0.093(7) -0.005(6) 0.037(5) -0.010(5) C83 0.041(4) 0.075(6) 0.057(5) 0.009(5) 0.015(4) 0.011(5) C84 0.077(6) 0.064(6) 0.083(7) -0.012(5) 0.039(6) -0.005(5) C85 0.068(6) 0.071(7) 0.091(7) -0.013(6) 0.055(6) -0.002(5) C95 0.047(5) 0.051(5) 0.064(5) 0.009(5) 0.028(4) -0.009(4) C98 0.032(4) 0.057(5) 0.073(6) 0.006(5) 0.025(4) -0.003(4) O22 0.066(4) 0.077(5) 0.081(4) -0.008(4) 0.040(4) 0.001(3) O8 0.062(4) 0.164(8) 0.092(5) 0.024(5) 0.022(4) -0.015(5) C128 0.037(4) 0.045(5) 0.084(6) -0.004(5) 0.001(4) 0.004(4) C104 0.046(5) 0.063(6) 0.068(6) 0.009(5) 0.029(4) -0.005(4) O17 0.082(5) 0.084(5) 0.098(5) -0.006(4) 0.015(4) -0.024(4) O13 0.082(5) 0.099(6) 0.160(8) 0.032(6) 0.049(5) -0.001(4) C24 0.037(4) 0.057(6) 0.079(7) 0.007(5) 0.024(5) 0.006(4) C93 0.031(4) 0.050(5) 0.069(6) -0.005(4) 0.006(4) -0.003(4) C58 0.050(5) 0.052(6) 0.087(7) 0.003(5) 0.025(5) 0.014(5) C55 0.035(4) 0.068(6) 0.067(6) 0.000(5) 0.009(4) 0.001(4) C57 0.032(4) 0.051(5) 0.068(6) 0.004(5) 0.014(4) -0.003(4) C129 0.036(4) 0.047(5) 0.092(7) 0.018(5) 0.009(5) 0.010(4) C102 0.040(5) 0.052(6) 0.085(7) 0.009(5) 0.026(5) -0.002(4) C135 0.046(5) 0.058(5) 0.064(6) 0.006(5) 0.026(4) -0.003(4) C139 0.054(5) 0.078(7) 0.082(7) 0.002(6) 0.030(5) -0.003(5) C127 0.031(4) 0.061(6) 0.071(6) 0.009(5) 0.001(4) 0.018(4) C30 0.076(7) 0.056(6) 0.093(8) 0.003(6) 0.015(6) 0.021(5) C100 0.038(4) 0.059(6) 0.080(7) -0.002(5) 0.016(4) 0.001(4) C99 0.038(4) 0.060(6) 0.056(5) -0.004(5) 0.019(4) -0.002(4) C112 0.068(6) 0.052(6) 0.054(5) -0.007(5) 0.021(5) -0.003(5) C92 0.037(4) 0.047(5) 0.062(5) 0.002(4) 0.022(4) -0.004(4) N5 0.087(6) 0.064(6) 0.163(8) 0.000(6) 0.024(6) 0.009(5) C23 0.032(4) 0.036(4) 0.080(6) -0.006(4) 0.031(4) -0.008(4) C110 0.057(6) 0.047(5) 0.080(7) -0.001(5) 0.020(5) 0.006(4) C97 0.046(5) 0.046(5) 0.062(5) 0.003(4) 0.028(4) 0.005(4) C21 0.031(4) 0.055(5) 0.068(6) -0.006(5) 0.012(4) -0.007(4) C14 0.053(5) 0.098(8) 0.067(6) 0.017(6) 0.016(5) -0.010(6) C88 0.033(4) 0.053(6) 0.090(7) -0.001(5) 0.022(4) 0.007(4) C103 0.052(5) 0.055(6) 0.069(6) -0.018(5) 0.012(5) 0.001(4) C89 0.039(4) 0.045(5) 0.057(5) 0.006(4) 0.017(4) 0.007(4) C130 0.063(6) 0.059(6) 0.071(7) 0.007(5) 0.005(5) 0.005(5) C121 0.045(5) 0.071(7) 0.085(7) -0.021(6) 0.006(5) -0.009(5) C111 0.053(5) 0.056(6) 0.078(6) 0.009(5) 0.018(5) -0.013(5) C90 0.043(5) 0.060(6) 0.058(5) 0.002(5) 0.021(4) 0.000(4) C86 0.044(5) 0.059(6) 0.070(6) -0.003(5) 0.021(4) -0.001(4) C20 0.032(4) 0.053(5) 0.073(6) 0.006(5) 0.019(4) 0.007(4) C138 0.063(6) 0.083(7) 0.070(7) 0.002(5) 0.027(5) -0.003(5) C108 0.049(5) 0.050(5) 0.066(6) 0.014(5) 0.025(5) 0.011(4) N2 0.067(5) 0.107(7) 0.067(5) 0.003(5) 0.029(4) 0.009(5) C71 0.098(8) 0.117(11) 0.117(9) -0.002(8) 0.066(8) 0.001(8) C72 0.095(8) 0.114(10) 0.097(8) 0.005(7) 0.063(7) 0.019(7) C68 0.057(6) 0.091(8) 0.072(6) -0.004(6) 0.032(5) 0.006(5) C69 0.054(5) 0.100(9) 0.069(6) -0.003(6) 0.021(5) 0.010(5) C70 0.060(6) 0.115(9) 0.066(6) -0.009(6) 0.006(5) 0.023(6) C113 0.062(6) 0.044(5) 0.062(6) -0.005(5) 0.021(5) 0.006(4) C101 0.059(5) 0.053(6) 0.063(6) -0.002(5) -0.001(5) 0.011(5) C54 0.030(4) 0.076(7) 0.084(7) 0.006(6) 0.017(4) -0.006(4) O11 0.134(8) 0.145(8) 0.112(7) 0.027(6) 0.044(6) -0.019(6) C22 0.048(5) 0.047(5) 0.064(5) 0.003(4) 0.024(4) 0.004(4) O7 0.083(5) 0.157(8) 0.072(4) -0.004(5) 0.035(4) -0.017(5) C15 0.075(6) 0.071(7) 0.074(6) 0.006(5) 0.036(5) 0.011(5) C107 0.077(7) 0.064(6) 0.073(6) 0.011(5) -0.001(5) -0.004(5) C91 0.039(4) 0.067(6) 0.064(6) 0.002(5) 0.011(4) 0.007(4) C109 0.077(7) 0.049(6) 0.073(7) 0.004(5) 0.015(5) -0.018(5) C62 0.041(5) 0.069(6) 0.079(6) -0.007(5) 0.026(5) 0.001(5) C27 0.046(5) 0.062(6) 0.070(6) 0.013(5) 0.030(5) 0.011(4) C29 0.074(6) 0.075(8) 0.080(7) 0.015(6) 0.034(5) 0.025(6) O12 0.090(6) 0.112(7) 0.153(8) -0.039(6) 0.037(6) 0.013(5) C87 0.058(5) 0.077(7) 0.053(5) 0.018(5) 0.022(5) 0.001(5) C16 0.061(5) 0.054(6) 0.078(6) 0.001(5) 0.034(5) -0.001(5) C63 0.040(5) 0.090(8) 0.080(6) 0.014(6) 0.022(5) 0.006(5) C120 0.039(5) 0.044(6) 0.124(9) -0.012(6) -0.001(6) -0.012(4) C134 0.041(5) 0.050(5) 0.071(6) 0.005(4) -0.001(4) 0.000(4) C125 0.036(4) 0.073(7) 0.086(7) -0.011(6) -0.007(4) 0.001(5) C26 0.044(5) 0.075(7) 0.088(7) 0.006(5) 0.036(5) 0.011(5) C11 0.117(7) 0.129(9) 0.117(7) 0.041(7) 0.083(6) 0.007(7) C10 0.140(8) 0.109(8) 0.151(8) 0.037(7) 0.102(7) 0.015(7) C9 0.132(8) 0.114(8) 0.166(8) 0.034(7) 0.095(7) 0.038(7) N1 0.101(6) 0.147(8) 0.155(7) 0.037(7) 0.090(6) 0.028(6) C13 0.139(8) 0.170(10) 0.177(9) 0.016(8) 0.099(7) 0.009(8) C12 0.150(9) 0.168(10) 0.156(9) 0.024(8) 0.107(7) 0.001(8) O6 0.127(7) 0.115(7) 0.145(7) 0.062(6) 0.085(6) 0.033(6) O5 0.146(8) 0.122(8) 0.185(9) 0.037(7) 0.111(8) 0.056(6) O27 0.072(4) 0.102(6) 0.103(6) 0.013(5) 0.034(4) 0.005(4) C136 0.042(5) 0.113(9) 0.065(6) -0.023(6) 0.015(4) -0.023(5) C32 0.053(6) 0.095(9) 0.090(8) 0.026(7) 0.033(5) 0.014(6) C80 0.085(8) 0.081(8) 0.056(6) -0.003(5) -0.006(6) -0.009(6) C140 0.048(5) 0.068(6) 0.053(5) 0.001(4) 0.018(4) -0.002(4) O1 0.107(6) 0.113(7) 0.087(6) -0.010(5) 0.013(5) -0.008(5) C28 0.049(5) 0.066(7) 0.081(7) -0.019(6) 0.023(5) 0.001(5) C64 0.058(5) 0.117(9) 0.072(6) -0.008(6) 0.036(5) 0.005(6) C74 0.065(7) 0.079(8) 0.081(8) 0.006(6) -0.007(6) -0.013(6) C59 0.038(5) 0.093(8) 0.089(7) -0.001(6) 0.003(5) 0.001(5) C122 0.055(6) 0.048(6) 0.114(9) -0.016(6) 0.004(6) 0.005(5) C67 0.068(6) 0.068(7) 0.104(7) -0.018(6) 0.045(6) -0.018(5) N4 0.079(5) 0.228(10) 0.080(5) 0.033(6) 0.036(5) -0.033(6) C143 0.088(7) 0.261(11) 0.085(6) 0.008(7) 0.046(6) -0.058(7) C142 0.101(7) 0.255(11) 0.088(7) -0.007(8) 0.033(6) -0.062(8) C141 0.085(6) 0.210(10) 0.076(6) -0.006(7) 0.050(6) -0.022(7) C145 0.095(7) 0.213(11) 0.104(7) 0.008(7) 0.073(6) -0.030(7) C144 0.089(6) 0.222(10) 0.097(7) 0.007(8) 0.056(6) -0.046(7) C17 0.036(4) 0.094(8) 0.071(6) 0.002(6) 0.025(4) 0.000(5) C49 0.054(5) 0.063(7) 0.082(7) 0.001(6) 0.022(5) -0.009(5) C31 0.049(5) 0.103(9) 0.066(7) 0.006(7) 0.016(5) 0.022(6) C106 0.090(8) 0.081(8) 0.102(9) -0.020(7) 0.015(7) -0.019(6) C76 0.061(6) 0.082(7) 0.054(6) 0.014(5) 0.004(5) -0.001(5) C126 0.041(5) 0.062(6) 0.071(6) -0.007(5) 0.002(5) -0.006(4) C61 0.047(5) 0.051(5) 0.075(6) -0.002(5) 0.027(4) 0.006(4) C50 0.059(6) 0.055(7) 0.137(11) -0.010(7) 0.022(7) -0.005(5) C40 0.073(8) 0.072(8) 0.092(8) 0.005(7) 0.004(7) 0.011(6) C65 0.062(6) 0.100(8) 0.059(6) 0.005(6) 0.029(5) 0.018(6) C18 0.051(5) 0.063(6) 0.066(6) 0.012(5) 0.014(5) 0.007(4) C53 0.057(6) 0.065(6) 0.103(8) 0.003(6) 0.021(5) 0.001(5) C60 0.041(5) 0.089(8) 0.085(7) 0.002(6) 0.016(5) 0.001(5) C133 0.054(6) 0.110(9) 0.107(9) -0.010(7) 0.035(6) -0.024(6) C19 0.058(6) 0.084(8) 0.074(7) 0.016(6) 0.026(5) 0.005(5) O2 0.085(6) 0.173(12) 0.129(8) -0.001(7) 0.037(6) 0.032(6) C137 0.068(6) 0.129(10) 0.060(6) -0.014(6) 0.023(5) -0.015(7) C37 0.073(8) 0.077(7) 0.078(8) -0.002(6) 0.013(7) -0.007(6) O3 0.058(4) 0.269(13) 0.105(6) 0.064(8) 0.017(5) 0.007(6) C78 0.083(7) 0.088(9) 0.085(8) 0.005(7) 0.009(7) -0.004(7) C117 0.066(6) 0.049(6) 0.094(8) -0.003(6) 0.010(6) -0.016(5) O4 0.063(5) 0.243(12) 0.091(5) 0.062(6) 0.018(4) -0.016(6) C132 0.104(9) 0.105(9) 0.085(8) 0.002(7) 0.033(7) -0.020(7) C119 0.037(5) 0.070(7) 0.091(7) -0.008(6) 0.018(5) -0.004(5) C66 0.062(6) 0.080(7) 0.099(7) 0.003(7) 0.051(6) -0.007(5) C45 0.061(7) 0.060(7) 0.127(10) -0.002(7) -0.013(7) -0.020(6) C131 0.065(6) 0.083(7) 0.049(5) -0.004(5) -0.006(5) 0.012(6) C47 0.048(5) 0.079(8) 0.107(9) 0.005(7) 0.024(6) 0.006(5) C46 0.054(6) 0.090(9) 0.117(10) 0.022(8) 0.009(7) -0.021(6) C105 0.072(7) 0.084(8) 0.101(8) -0.033(7) 0.014(6) -0.013(6) C123 0.203(15) 0.128(12) 0.087(9) -0.016(8) 0.047(10) 0.068(11) C116 0.078(6) 0.040(5) 0.104(7) 0.007(5) 0.008(6) -0.018(5) C114 0.088(7) 0.087(8) 0.087(7) -0.020(6) 0.021(6) -0.011(6) C79 0.115(9) 0.153(12) 0.069(7) 0.011(7) -0.033(7) 0.008(9) C38 0.128(12) 0.066(8) 0.120(11) 0.018(8) 0.056(10) 0.006(7) C75 0.096(8) 0.133(11) 0.082(8) 0.042(7) -0.010(7) 0.011(8) C39 0.063(7) 0.066(7) 0.112(10) 0.020(7) 0.024(7) 0.003(5) C36 0.100(9) 0.067(7) 0.078(8) 0.028(6) 0.012(7) 0.024(7) C124 0.094(8) 0.164(14) 0.093(9) -0.021(9) 0.017(7) 0.042(9) C41 0.074(8) 0.085(8) 0.116(10) -0.022(7) 0.006(7) 0.024(6) C8 0.079(7) 0.107(9) 0.083(8) -0.004(7) 0.036(7) -0.020(7) O34 0.153(8) 0.149(9) 0.124(7) -0.007(7) -0.007(7) 0.044(7) C146 0.111(8) 0.088(8) 0.174(10) -0.013(9) 0.009(9) 0.018(7) C115 0.147(12) 0.127(11) 0.090(9) -0.045(8) 0.045(8) -0.032(9) C44 0.099(9) 0.068(8) 0.133(11) 0.024(7) 0.019(8) 0.005(7) O33 0.319(18) 0.148(11) 0.193(12) -0.001(9) 0.016(12) 0.012(11) C51 0.125(11) 0.187(15) 0.098(9) -0.042(10) 0.052(8) -0.059(10) C149 0.086(8) 0.124(11) 0.162(12) -0.032(10) 0.046(9) -0.018(8) C34 0.279(17) 0.134(12) 0.075(8) 0.002(8) 0.041(10) 0.037(12) C52 0.114(10) 0.129(12) 0.129(11) 0.019(9) 0.042(9) -0.003(9) O35 0.222(13) 0.169(12) 0.224(13) -0.039(11) 0.057(12) -0.019(10) C73 0.126(11) 0.085(9) 0.147(12) 0.017(8) 0.003(9) -0.011(8) C33 0.106(9) 0.094(9) 0.155(13) -0.028(9) 0.062(9) -0.029(7) C148 0.167(13) 0.109(11) 0.211(15) -0.024(12) -0.001(13) -0.033(10) C7 0.082(8) 0.25(2) 0.099(9) -0.001(11) -0.022(7) -0.048(11) C2 0.132(15) 0.101(13) 0.129(15) -0.033(11) -0.062(12) 0.032(11) C147 0.094(9) 0.084(9) 0.261(16) -0.009(10) 0.020(10) 0.008(8) C42 0.088(9) 0.133(12) 0.148(12) -0.023(10) -0.005(9) 0.017(8) C4 0.079(9) 0.161(14) 0.119(11) 0.059(10) -0.002(9) 0.021(9) C1 0.102(11) 0.124(15) 0.35(3) 0.016(16) -0.024(14) 0.004(10) C48 0.049(6) 0.072(7) 0.096(8) -0.007(6) -0.008(6) -0.017(5) C35 0.100(9) 0.067(8) 0.114(9) 0.007(7) -0.002(7) 0.015(7) C25 0.042(5) 0.073(7) 0.086(7) 0.006(5) 0.014(5) -0.004(5) C6 0.131(11) 0.112(12) 0.145(12) 0.018(10) 0.083(10) 0.005(10) C3 0.107(11) 0.31(3) 0.136(12) 0.086(15) -0.039(10) -0.026(14) C5 0.29(3) 0.122(15) 0.33(3) 0.125(18) 0.15(2) 0.097(17) C43 0.132(13) 0.35(3) 0.118(12) -0.102(16) 0.041(11) -0.085(15) C118 0.045(5) 0.069(7) 0.098(8) 0.014(6) 0.023(5) 0.004(5) C77 0.127(10) 0.065(8) 0.175(13) -0.021(8) 0.054(10) -0.010(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 O20 Cu4 Cu3 82.31(17) . . ? O20 Cu4 O24 165.9(3) . . ? O20 Cu4 O18 85.8(3) . . ? O20 Cu4 N3 99.0(2) . . ? O24 Cu4 Cu3 84.50(19) . . ? O24 Cu4 O18 87.9(3) . . ? O24 Cu4 N3 94.3(2) . . ? O18 Cu4 Cu3 84.3(2) . . ? O18 Cu4 N3 97.1(3) . . ? N3 Cu4 Cu3 178.11(16) . . ? O22 Cu4 Cu3 85.67(18) . . ? O22 Cu4 O20 91.2(3) . . ? O22 Cu4 O24 92.8(3) . . ? O22 Cu4 O18 169.9(3) . . ? O22 Cu4 N3 92.9(2) . . ? O21 Cu3 Cu4 83.08(19) . . ? O21 Cu3 O23 91.5(3) . . ? O21 Cu3 O19 91.1(3) . . ? O21 Cu3 O17 167.9(3) . . ? O21 Cu3 N2 95.2(3) . . ? O23 Cu3 Cu4 83.38(18) . . ? O23 Cu3 O17 88.2(3) . . ? O23 Cu3 N2 97.9(2) . . ? O19 Cu3 Cu4 85.22(18) . . ? O19 Cu3 O23 167.9(3) . . ? O19 Cu3 O17 86.8(3) . . ? O19 Cu3 N2 93.6(2) . . ? O17 Cu3 Cu4 84.8(2) . . ? O17 Cu3 N2 96.9(3) . . ? N2 Cu3 Cu4 177.9(2) . . ? O7 Cu2 Cu1 81.97(19) . . ? O7 Cu2 N1 94.2(3) . . ? O7 Cu2 O5 86.7(4) . . ? O7 Cu2 O3 165.3(3) . . ? N1 Cu2 Cu1 172.5(3) . . ? O5 Cu2 Cu1 83.7(2) . . ? O5 Cu2 N1 89.7(4) . . ? O1 Cu2 Cu1 85.3(3) . . ? O1 Cu2 O7 90.6(4) . . ? O1 Cu2 N1 101.2(4) . . ? O1 Cu2 O5 168.9(4) . . ? O1 Cu2 O3 91.9(5) . . ? O3 Cu2 Cu1 83.9(2) . . ? O3 Cu2 N1 99.4(3) . . ? O3 Cu2 O5 88.0(5) . . ? O8 Cu1 Cu2 87.3(2) . . ? O8 Cu1 O6 87.5(4) . . ? O8 Cu1 N4 93.3(3) . 1_256 ? O6 Cu1 Cu2 83.5(2) . . ? O6 Cu1 N4 89.5(3) . 1_256 ? N4 Cu1 Cu2 172.9(3) 1_256 . ? O2 Cu1 Cu2 82.4(3) . . ? O2 Cu1 O8 90.8(4) . . ? O2 Cu1 O6 165.8(4) . . ? O2 Cu1 N4 104.6(4) . 1_256 ? O2 Cu1 O4 92.6(5) . . ? O4 Cu1 Cu2 84.7(2) . . ? O4 Cu1 O8 170.8(3) . . ? O4 Cu1 O6 87.1(5) . . ? O4 Cu1 N4 94.1(3) . 1_256 ? C106 O31 C100 116.5(7) . . ? C76 O20 Cu4 124.8(6) . . ? C127 O29 C133 117.3(7) . . ? C51 O16 C58 118.1(8) . . ? C60 O15 C55 118.3(7) . . ? C130 O30 C132 116.2(8) . . ? C115 O25 C109 118.0(8) . . ? C80 O24 Cu4 122.3(6) . . ? C78 O21 Cu3 122.0(7) . . ? C112 O26 C114 119.4(7) . . ? C103 O32 C105 115.9(7) . . ? C121 O28 C123 121.1(9) . . ? C74 O18 Cu4 122.5(7) . . ? C149 O14 C49 119.5(9) . . ? C80 O23 Cu3 124.9(6) . . ? C33 O10 C31 118.4(9) . . ? C95 C96 C98 123.6(7) . . ? C95 C96 C97 118.7(7) . . ? C97 C96 C98 117.7(7) . . ? C34 O9 C28 116.3(10) . . ? C55 C56 H56 118.4 . . ? C57 C56 H56 118.4 . . ? C57 C56 C55 123.2(8) . . ? C76 O19 Cu3 122.3(6) . . ? C95 C94 H94 118.7 . . ? C93 C94 H94 118.7 . . ? C93 C94 C95 122.6(7) . . ? C81 N3 Cu4 122.8(3) . . ? C81 N3 C85 120.0 . . ? C85 N3 Cu4 117.1(3) . . ? N3 C81 H81 120.0 . . ? C82 C81 N3 120.0 . . ? C82 C81 H81 120.0 . . ? C81 C82 H82 120.0 . . ? C81 C82 C83 120.0 . . ? C83 C82 H82 120.0 . . ? C82 C83 C86 119.2(5) . . ? C84 C83 C82 120.0 . . ? C84 C83 C86 120.5(5) . . ? C83 C84 H84 120.0 . . ? C83 C84 C85 120.0 . . ? C85 C84 H84 120.0 . . ? N3 C85 H85 120.0 . . ? C84 C85 N3 120.0 . . ? C84 C85 H85 120.0 . . ? C96 C95 C94 119.2(7) . . ? C96 C95 C135 123.4(7) . . ? C94 C95 C135 117.3(7) . . ? C96 C98 H98A 108.7 . . ? C96 C98 H98B 108.7 . . ? H98A C98 H98B 107.6 . . ? C99 C98 C96 114.3(6) . . ? C99 C98 H98A 108.7 . . ? C99 C98 H98B 108.7 . . ? C78 O22 Cu4 121.7(7) . . ? C8 O8 Cu1 120.2(7) . . ? C129 C128 H128 120.3 . . ? C127 C128 H128 120.3 . . ? C127 C128 C129 119.5(8) . . ? C99 C104 H104 118.0 . . ? C99 C104 C103 124.0(8) . . ? C103 C104 H104 118.0 . . ? C74 O17 Cu3 120.2(7) . . ? C46 O13 C52 115.0(10) . . ? C23 C24 C26 124.6(7) . . ? C25 C24 C23 118.0(7) . . ? C25 C24 C26 117.4(8) . . ? C94 C93 C92 118.2(7) . . ? C94 C93 C134 119.0(7) . . ? C92 C93 C134 122.8(7) . . ? O16 C58 C57 115.6(8) . . ? O16 C58 C59 122.0(9) . . ? C57 C58 C59 122.4(9) . . ? C56 C55 O15 124.9(8) . . ? C56 C55 C54 120.2(8) . . ? C54 C55 O15 114.9(8) . . ? C56 C57 C58 117.2(8) . . ? C56 C57 C61 121.4(8) . . ? C58 C57 C61 121.4(7) . . ? C128 C129 C134 119.6(8) . . ? C130 C129 C128 119.5(8) . . ? C130 C129 C134 120.9(8) . . ? C103 C102 C107 120.6(8) . . ? C101 C102 C103 119.1(8) . . ? C101 C102 C107 120.4(8) . . ? C136 C135 C95 124.5(7) . . ? C140 C135 C95 119.7(8) . . ? C140 C135 C136 115.5(7) . . ? C138 C139 H139 118.2 . . ? C140 C139 H139 118.2 . . ? C140 C139 C138 123.6(9) . . ? O29 C127 C128 122.4(8) . . ? O29 C127 C126 115.8(8) . . ? C128 C127 C126 121.8(8) . . ? C29 C30 C35 120.0(10) . . ? C31 C30 C29 116.4(10) . . ? C31 C30 C35 123.6(11) . . ? O31 C100 C101 121.4(8) . . ? C99 C100 O31 116.7(8) . . ? C99 C100 C101 121.9(9) . . ? C104 C99 C98 120.9(8) . . ? C104 C99 C100 117.7(8) . . ? C100 C99 C98 121.5(8) . . ? O26 C112 C111 117.0(8) . . ? O26 C112 C113 123.2(8) . . ? C111 C112 C113 119.8(8) . . ? C93 C92 C89 123.9(7) . . ? C97 C92 C93 118.4(7) . . ? C97 C92 C89 117.5(7) . . ? C146 N5 C148 123.3(14) . . ? C146 N5 C147 126.6(14) . . ? C147 N5 C148 110.0(12) . . ? C24 C23 C62 121.2(7) . . ? C22 C23 C24 117.7(7) . . ? C22 C23 C62 121.0(8) . . ? C111 C110 H110 119.1 . . ? C111 C110 C109 121.9(8) . . ? C109 C110 H110 119.1 . . ? C96 C97 C92 122.7(8) . . ? C96 C97 H97 118.6 . . ? C92 C97 H97 118.6 . . ? C20 C21 C22 118.1(7) . . ? C20 C21 C61 121.9(7) . . ? C22 C21 C61 119.9(8) . . ? C15 C14 C11 121.1(10) . . ? C19 C14 C15 119.5(8) . . ? C19 C14 C11 118.3(9) . . ? C89 C88 H88 119.7 . . ? C89 C88 C87 120.7(8) . . ? C87 C88 H88 119.7 . . ? O32 C103 C102 114.5(8) . . ? C104 C103 O32 126.9(9) . . ? C104 C103 C102 118.6(8) . . ? C88 C89 C92 119.9(7) . . ? C88 C89 C90 118.3(7) . . ? C90 C89 C92 121.7(7) . . ? O30 C130 C129 116.3(9) . . ? O30 C130 C131 124.1(9) . . ? C129 C130 C131 119.6(9) . . ? O28 C121 C120 116.0(10) . . ? O28 C121 C122 126.1(9) . . ? C120 C121 C122 117.9(10) . . ? C112 C111 C116 121.0(9) . . ? C110 C111 C112 119.4(8) . . ? C110 C111 C116 119.6(8) . . ? C89 C90 H90 119.7 . . ? C91 C90 C89 120.7(8) . . ? C91 C90 H90 119.7 . . ? C91 C86 C83 119.4(7) . . ? C87 C86 C83 121.3(8) . . ? C87 C86 C91 119.3(7) . . ? C21 C20 C17 124.9(7) . . ? C21 C20 C25 117.5(7) . . ? C25 C20 C17 117.6(8) . . ? C139 C138 C141 120.3(9) . . ? C139 C138 C137 114.8(8) . . ? C137 C138 C141 124.9(9) . . ? C113 C108 C107 119.3(8) . . ? C113 C108 C109 119.6(8) . . ? C109 C108 C107 121.1(9) . . ? C71 N2 Cu3 117.3(4) . . ? C71 N2 C70 120.0 . . ? C70 N2 Cu3 122.3(4) . . ? N2 C71 H71 120.0 . . ? N2 C71 C72 120.0 . . ? C72 C71 H71 120.0 . . ? C71 C72 H72 120.0 . . ? C68 C72 C71 120.0 . . ? C68 C72 H72 120.0 . . ? C72 C68 C69 120.0 . . ? C72 C68 C65 120.8(6) . . ? C69 C68 C65 118.9(6) . . ? C68 C69 H69 120.0 . . ? C68 C69 C70 120.0 . . ? C70 C69 H69 120.0 . . ? N2 C70 H70 120.0 . . ? C69 C70 N2 120.0 . . ? C69 C70 H70 120.0 . . ? C112 C113 H113 119.8 . . ? C108 C113 C112 120.4(8) . . ? C108 C113 H113 119.8 . . ? C102 C101 C100 118.6(9) . . ? C102 C101 H101 120.7 . . ? C100 C101 H101 120.7 . . ? C55 C54 C59 118.5(9) . . ? C55 C54 C53 122.2(8) . . ? C59 C54 C53 119.3(9) . . ? C37 O11 C43 115.1(10) . . ? C23 C22 C21 125.2(8) . . ? C23 C22 H22 117.4 . . ? C21 C22 H22 117.4 . . ? C8 O7 Cu2 125.7(6) . . ? C14 C15 H15 120.3 . . ? C16 C15 C14 119.4(9) . . ? C16 C15 H15 120.3 . . ? C102 C107 C108 111.4(7) . . ? C102 C107 H10A 109.4 . . ? C102 C107 H10B 109.4 . . ? C108 C107 H10A 109.4 . . ? C108 C107 H10B 109.4 . . ? H10A C107 H10B 108.0 . . ? C90 C91 C86 119.0(8) . . ? C90 C91 H91 120.5 . . ? C86 C91 H91 120.5 . . ? O25 C109 C110 125.3(9) . . ? C108 C109 O25 115.8(8) . . ? C108 C109 C110 118.9(9) . . ? C63 C62 C23 118.9(7) . . ? C63 C62 C67 120.2(8) . . ? C67 C62 C23 120.9(8) . . ? C32 C27 C26 119.3(9) . . ? C28 C27 C26 123.1(9) . . ? C28 C27 C32 117.4(9) . . ? C30 C29 H29 120.8 . . ? C28 C29 C30 118.3(9) . . ? C28 C29 H29 120.8 . . ? C40 O12 C42 120.0(10) . . ? C88 C87 H87 119.2 . . ? C86 C87 C88 121.6(8) . . ? C86 C87 H87 119.2 . . ? C15 C16 H16 118.9 . . ? C17 C16 C15 122.2(9) . . ? C17 C16 H16 118.9 . . ? C62 C63 H63 119.6 . . ? C64 C63 C62 120.8(9) . . ? C64 C63 H63 119.6 . . ? C121 C120 C125 122.3(10) . . ? C119 C120 C121 117.3(9) . . ? C119 C120 C125 120.4(9) . . ? C93 C134 H13A 109.6 . . ? C93 C134 H13B 109.6 . . ? C129 C134 C93 110.4(7) . . ? C129 C134 H13A 109.6 . . ? C129 C134 H13B 109.6 . . ? H13A C134 H13B 108.1 . . ? C120 C125 H12A 109.3 . . ? C120 C125 H12B 109.3 . . ? H12A C125 H12B 107.9 . . ? C126 C125 C120 111.7(7) . . ? C126 C125 H12A 109.3 . . ? C126 C125 H12B 109.3 . . ? C24 C26 H26A 109.2 . . ? C24 C26 H26B 109.2 . . ? C27 C26 C24 112.0(7) . . ? C27 C26 H26A 109.2 . . ? C27 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C10 C11 C14 119.0(8) . . ? C10 C11 C12 120.0 . . ? C12 C11 C14 120.8(7) . . ? C11 C10 H10 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C9 H9 120.0 . . ? C10 C9 N1 120.0 . . ? N1 C9 H9 120.0 . . ? C9 N1 Cu2 122.1(5) . . ? C13 N1 Cu2 117.9(5) . . ? C13 N1 C9 120.0 . . ? N1 C13 H13 120.0 . . ? N1 C13 C12 120.0 . . ? C12 C13 H13 120.0 . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C6 O6 Cu1 123.8(10) . . ? C6 O5 Cu2 122.9(9) . . ? C118 O27 C124 118.6(9) . . ? C135 C136 H136 119.7 . . ? C137 C136 C135 120.6(8) . . ? C137 C136 H136 119.7 . . ? C27 C32 H32 119.8 . . ? C31 C32 C27 120.3(9) . . ? C31 C32 H32 119.8 . . ? O24 C80 C79 113.7(10) . . ? O23 C80 O24 124.6(9) . . ? O23 C80 C79 121.7(10) . . ? C135 C140 H140 119.1 . . ? C139 C140 C135 121.7(8) . . ? C139 C140 H140 119.1 . . ? C2 O1 Cu2 122.0(11) . . ? C27 C28 O9 116.7(9) . . ? C27 C28 C29 125.3(9) . . ? C29 C28 O9 118.1(9) . . ? C63 C64 H64 120.3 . . ? C63 C64 C65 119.4(10) . . ? C65 C64 H64 120.3 . . ? O18 C74 O17 127.6(10) . . ? O18 C74 C73 115.6(11) . . ? O17 C74 C73 116.6(11) . . ? C58 C59 C54 118.4(9) . . ? C58 C59 H59 120.8 . . ? C54 C59 H59 120.8 . . ? C121 C122 H122 118.2 . . ? C117 C122 C121 123.6(10) . . ? C117 C122 H122 118.2 . . ? C62 C67 H67 119.8 . . ? C66 C67 C62 120.3(9) . . ? C66 C67 H67 119.8 . . ? C143 N4 Cu1 121.7(4) . 1_854 ? C143 N4 C144 120.0 . . ? C144 N4 Cu1 118.0(4) . 1_854 ? N4 C143 H143 120.0 . . ? N4 C143 C142 120.0 . . ? C142 C143 H143 120.0 . . ? C143 C142 H142 120.0 . . ? C141 C142 C143 120.0 . . ? C141 C142 H142 120.0 . . ? C142 C141 C138 119.7(7) . . ? C142 C141 C145 120.0 . . ? C145 C141 C138 120.0(7) . . ? C141 C145 H145 120.0 . . ? C144 C145 C141 120.0 . . ? C144 C145 H145 120.0 . . ? N4 C144 H144 120.0 . . ? C145 C144 N4 120.0 . . ? C145 C144 H144 120.0 . . ? C16 C17 C20 123.7(9) . . ? C16 C17 C18 117.9(8) . . ? C18 C17 C20 118.4(9) . . ? C50 C49 O14 125.0(10) . . ? C50 C49 C48 118.1(10) . . ? C48 C49 O14 116.8(10) . . ? O10 C31 C30 114.6(10) . . ? O10 C31 C32 123.4(9) . . ? C32 C31 C30 122.0(10) . . ? O31 C106 H10C 109.5 . . ? O31 C106 H10D 109.5 . . ? O31 C106 H10E 109.5 . . ? H10C C106 H10D 109.5 . . ? H10C C106 H10E 109.5 . . ? H10D C106 H10E 109.5 . . ? O20 C76 O19 124.9(8) . . ? O20 C76 C75 118.2(9) . . ? O19 C76 C75 116.9(9) . . ? C127 C126 C125 120.3(8) . . ? C131 C126 C127 117.9(8) . . ? C131 C126 C125 121.7(9) . . ? C57 C61 C21 113.0(7) . . ? C57 C61 H61A 109.0 . . ? C57 C61 H61B 109.0 . . ? C21 C61 H61A 109.0 . . ? C21 C61 H61B 109.0 . . ? H61A C61 H61B 107.8 . . ? C49 C50 H50 118.7 . . ? C49 C50 C45 122.7(10) . . ? C45 C50 H50 118.7 . . ? O12 C40 C39 119.8(11) . . ? O12 C40 C41 122.2(11) . . ? C39 C40 C41 117.4(12) . . ? C64 C65 C68 121.0(9) . . ? C64 C65 C66 119.7(8) . . ? C66 C65 C68 119.3(8) . . ? C17 C18 H18 118.9 . . ? C19 C18 C17 122.1(9) . . ? C19 C18 H18 118.9 . . ? C54 C53 H53A 109.9 . . ? C54 C53 H53B 109.9 . . ? C54 C53 C48 108.9(7) . . ? H53A C53 H53B 108.3 . . ? C48 C53 H53A 109.9 . . ? C48 C53 H53B 109.9 . . ? O15 C60 H60A 109.5 . . ? O15 C60 H60B 109.5 . . ? O15 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? O29 C133 H13C 109.5 . . ? O29 C133 H13D 109.5 . . ? O29 C133 H13E 109.5 . . ? H13C C133 H13D 109.5 . . ? H13C C133 H13E 109.5 . . ? H13D C133 H13E 109.5 . . ? C14 C19 C18 118.8(9) . . ? C14 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? C2 O2 Cu1 125.0(11) . . ? C138 C137 H137 118.2 . . ? C136 C137 C138 123.7(9) . . ? C136 C137 H137 118.2 . . ? O11 C37 C38 123.9(12) . . ? C36 C37 O11 114.1(11) . . ? C36 C37 C38 121.4(12) . . ? C4 O3 Cu2 125.1(8) . . ? O21 C78 C77 116.1(11) . . ? O22 C78 O21 127.0(11) . . ? O22 C78 C77 116.7(11) . . ? C122 C117 C116 118.6(9) . . ? C118 C117 C122 117.6(10) . . ? C118 C117 C116 123.7(10) . . ? C4 O4 Cu1 123.1(8) . . ? O30 C132 H13F 109.5 . . ? O30 C132 H13G 109.5 . . ? O30 C132 H13H 109.5 . . ? H13F C132 H13G 109.5 . . ? H13F C132 H13H 109.5 . . ? H13G C132 H13H 109.5 . . ? C120 C119 H119 118.5 . . ? C118 C119 C120 123.0(9) . . ? C118 C119 H119 118.5 . . ? C67 C66 C65 119.4(9) . . ? C67 C66 H66 120.3 . . ? C65 C66 H66 120.3 . . ? C50 C45 C46 115.5(11) . . ? C50 C45 C44 120.5(12) . . ? C46 C45 C44 123.9(13) . . ? C130 C131 H131 119.2 . . ? C126 C131 C130 121.7(8) . . ? C126 C131 H131 119.2 . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C48 C47 C46 120.4(11) . . ? O13 C46 C45 113.5(12) . . ? C47 C46 O13 125.0(12) . . ? C47 C46 C45 121.5(12) . . ? O32 C105 H10F 109.5 . . ? O32 C105 H10G 109.5 . . ? O32 C105 H10H 109.5 . . ? H10F C105 H10G 109.5 . . ? H10F C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? O28 C123 H12C 109.5 . . ? O28 C123 H12D 109.5 . . ? O28 C123 H12E 109.5 . . ? H12C C123 H12D 109.5 . . ? H12C C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C111 C116 C117 113.2(7) . . ? C111 C116 H11A 108.9 . . ? C111 C116 H11B 108.9 . . ? C117 C116 H11A 108.9 . . ? C117 C116 H11B 108.9 . . ? H11A C116 H11B 107.8 . . ? O26 C114 H11C 109.5 . . ? O26 C114 H11D 109.5 . . ? O26 C114 H11E 109.5 . . ? H11C C114 H11D 109.5 . . ? H11C C114 H11E 109.5 . . ? H11D C114 H11E 109.5 . . ? C80 C79 H79A 109.5 . . ? C80 C79 H79B 109.5 . . ? C80 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C37 C38 H38 119.5 . . ? C39 C38 C37 120.9(12) . . ? C39 C38 H38 119.5 . . ? C76 C75 H75A 109.5 . . ? C76 C75 H75B 109.5 . . ? C76 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C40 C39 C44 115.9(12) . . ? C38 C39 C40 121.2(12) . . ? C38 C39 C44 122.9(12) . . ? C37 C36 C41 117.0(12) . . ? C37 C36 C35 122.8(12) . . ? C41 C36 C35 120.1(11) . . ? O27 C124 H12F 109.5 . . ? O27 C124 H12G 109.5 . . ? O27 C124 H12H 109.5 . . ? H12F C124 H12G 109.5 . . ? H12F C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C40 C41 H41 119.2 . . ? C36 C41 C40 121.6(11) . . ? C36 C41 H41 119.2 . . ? O8 C8 O7 124.5(10) . . ? O8 C8 C7 118.4(10) . . ? O7 C8 C7 117.1(9) . . ? N5 C146 H146 120.0 . . ? O34 C146 N5 120.0(16) . . ? O34 C146 H146 120.0 . . ? O25 C115 H11F 109.5 . . ? O25 C115 H11G 109.5 . . ? O25 C115 H11H 109.5 . . ? H11F C115 H11G 109.5 . . ? H11F C115 H11H 109.5 . . ? H11G C115 H11H 109.5 . . ? C45 C44 C39 111.3(9) . . ? C45 C44 H44A 109.4 . . ? C45 C44 H44B 109.4 . . ? C39 C44 H44A 109.4 . . ? C39 C44 H44B 109.4 . . ? H44A C44 H44B 108.0 . . ? H33D O33 H33E 104.5 . . ? O16 C51 H51A 109.5 . . ? O16 C51 H51B 109.5 . . ? O16 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O14 C149 H14A 109.5 . . ? O14 C149 H14B 109.5 . . ? O14 C149 H14C 109.5 . . ? H14A C149 H14B 109.5 . . ? H14A C149 H14C 109.5 . . ? H14B C149 H14C 109.5 . . ? O9 C34 H34A 109.5 . . ? O9 C34 H34B 109.5 . . ? O9 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O13 C52 H52A 109.5 . . ? O13 C52 H52B 109.5 . . ? O13 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? H35C O35 H35D 109.5 . . ? C74 C73 H73A 109.5 . . ? C74 C73 H73B 109.5 . . ? C74 C73 H73C 109.5 . . ? H73A C73 H73B 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O10 C33 H33A 109.5 . . ? O10 C33 H33B 109.5 . . ? O10 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N5 C148 H14D 109.5 . . ? N5 C148 H14E 109.5 . . ? N5 C148 H14F 109.5 . . ? H14D C148 H14E 109.5 . . ? H14D C148 H14F 109.5 . . ? H14E C148 H14F 109.5 . . ? C8 C7 H7A 109.5 . . ? C8 C7 H7B 109.5 . . ? C8 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O1 C2 C1 123(2) . . ? O2 C2 O1 125.1(16) . . ? O2 C2 C1 111.5(19) . . ? N5 C147 H14G 109.5 . . ? N5 C147 H14H 109.5 . . ? N5 C147 H14I 109.5 . . ? H14G C147 H14H 109.5 . . ? H14G C147 H14I 109.5 . . ? H14H C147 H14I 109.5 . . ? O12 C42 H42A 109.5 . . ? O12 C42 H42B 109.5 . . ? O12 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O3 C4 O4 121.7(13) . . ? O3 C4 C3 124.4(13) . . ? O4 C4 C3 113.4(12) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C49 C48 C53 118.5(10) . . ? C47 C48 C49 121.7(10) . . ? C47 C48 C53 119.8(10) . . ? C30 C35 C36 111.8(9) . . ? C30 C35 H35A 109.3 . . ? C30 C35 H35B 109.3 . . ? C36 C35 H35A 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 107.9 . . ? C24 C25 C20 123.4(9) . . ? C24 C25 H25 118.3 . . ? C20 C25 H25 118.3 . . ? O6 C6 O5 126.0(15) . . ? O6 C6 C5 116.1(14) . . ? O5 C6 C5 117.9(14) . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O11 C43 H43A 109.5 . . ? O11 C43 H43B 109.5 . . ? O11 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O27 C118 C117 114.9(9) . . ? O27 C118 C119 124.4(9) . . ? C117 C118 C119 120.6(10) . . ? C78 C77 H77A 109.5 . . ? C78 C77 H77B 109.5 . . ? C78 C77 H77C 109.5 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 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 Cu4 Cu3 2.6290(15) . ? Cu4 O20 1.951(6) . ? Cu4 O24 1.955(7) . ? Cu4 O18 2.011(7) . ? Cu4 N3 2.189(3) . ? Cu4 O22 1.884(7) . ? Cu3 O21 1.921(8) . ? Cu3 O23 1.958(7) . ? Cu3 O19 1.927(7) . ? Cu3 O17 2.025(8) . ? Cu3 N2 2.166(4) . ? Cu2 Cu1 2.6083(17) . ? Cu2 O7 1.953(7) . ? Cu2 N1 2.149(5) . ? Cu2 O5 2.023(10) . ? Cu2 O1 1.873(10) . ? Cu2 O3 1.957(9) . ? Cu1 O8 1.990(7) . ? Cu1 O6 2.052(9) . ? Cu1 N4 2.159(4) 1_256 ? Cu1 O2 1.894(13) . ? Cu1 O4 1.946(8) . ? O31 C100 1.395(10) . ? O31 C106 1.391(11) . ? O20 C76 1.242(10) . ? O29 C127 1.363(9) . ? O29 C133 1.447(11) . ? O16 C58 1.388(10) . ? O16 C51 1.382(12) . ? O15 C55 1.383(10) . ? O15 C60 1.369(10) . ? O30 C130 1.368(10) . ? O30 C132 1.394(11) . ? O25 C109 1.408(11) . ? O25 C115 1.364(12) . ? O24 C80 1.282(11) . ? O21 C78 1.279(12) . ? O26 C112 1.351(10) . ? O26 C114 1.382(11) . ? O32 C103 1.380(10) . ? O32 C105 1.450(11) . ? O28 C121 1.379(11) . ? O28 C123 1.433(12) . ? O18 C74 1.236(12) . ? O14 C49 1.390(11) . ? O14 C149 1.373(12) . ? O23 C80 1.225(12) . ? O10 C31 1.384(12) . ? O10 C33 1.378(13) . ? C96 C95 1.355(11) . ? C96 C98 1.504(11) . ? C96 C97 1.382(9) . ? O9 C28 1.422(11) . ? O9 C34 1.385(13) . ? C56 H56 0.9500 . ? C56 C55 1.379(12) . ? C56 C57 1.348(10) . ? O19 C76 1.255(10) . ? C94 H94 0.9500 . ? C94 C95 1.413(11) . ? C94 C93 1.352(10) . ? N3 C81 1.3900 . ? N3 C85 1.3900 . ? C81 H81 0.9500 . ? C81 C82 1.3900 . ? C82 H82 0.9500 . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C83 C86 1.546(8) . ? C84 H84 0.9500 . ? C84 C85 1.3900 . ? C85 H85 0.9500 . ? C95 C135 1.488(10) . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C98 C99 1.500(12) . ? O22 C78 1.248(12) . ? O8 C8 1.215(10) . ? C128 H128 0.9500 . ? C128 C129 1.407(11) . ? C128 C127 1.403(11) . ? C104 H104 0.9500 . ? C104 C99 1.339(11) . ? C104 C103 1.363(12) . ? O17 C74 1.274(12) . ? O13 C46 1.392(13) . ? O13 C52 1.422(14) . ? C24 C23 1.391(11) . ? C24 C26 1.537(12) . ? C24 C25 1.381(11) . ? C93 C92 1.409(11) . ? C93 C134 1.545(10) . ? C58 C57 1.391(12) . ? C58 C59 1.393(13) . ? C55 C54 1.383(12) . ? C57 C61 1.503(11) . ? C129 C130 1.390(12) . ? C129 C134 1.545(12) . ? C102 C103 1.422(12) . ? C102 C101 1.377(12) . ? C102 C107 1.511(12) . ? C135 C136 1.416(11) . ? C135 C140 1.375(11) . ? C139 H139 0.9500 . ? C139 C138 1.370(12) . ? C139 C140 1.359(10) . ? C127 C126 1.404(12) . ? C30 C29 1.435(14) . ? C30 C31 1.400(13) . ? C30 C35 1.480(14) . ? C100 C99 1.378(11) . ? C100 C101 1.408(12) . ? C112 C111 1.376(11) . ? C112 C113 1.408(12) . ? C92 C97 1.386(10) . ? C92 C89 1.503(10) . ? N5 C146 1.287(16) . ? N5 C148 1.528(17) . ? N5 C147 1.418(16) . ? C23 C22 1.358(10) . ? C23 C62 1.506(11) . ? C110 H110 0.9500 . ? C110 C111 1.338(12) . ? C110 C109 1.410(12) . ? C97 H97 0.9500 . ? C21 C20 1.374(11) . ? C21 C22 1.377(10) . ? C21 C61 1.555(11) . ? C14 C15 1.396(13) . ? C14 C11 1.503(10) . ? C14 C19 1.373(13) . ? C88 H88 0.9500 . ? C88 C89 1.372(11) . ? C88 C87 1.391(11) . ? C89 C90 1.411(11) . ? C130 C131 1.426(13) . ? C121 C120 1.393(13) . ? C121 C122 1.409(14) . ? C111 C116 1.507(12) . ? C90 H90 0.9500 . ? C90 C91 1.387(10) . ? C86 C91 1.418(12) . ? C86 C87 1.343(12) . ? C20 C17 1.497(11) . ? C20 C25 1.404(11) . ? C138 C141 1.487(10) . ? C138 C137 1.373(13) . ? C108 C113 1.364(11) . ? C108 C107 1.526(12) . ? C108 C109 1.377(12) . ? N2 C71 1.3900 . ? N2 C70 1.3900 . ? C71 H71 0.9500 . ? C71 C72 1.3900 . ? C72 H72 0.9500 . ? C72 C68 1.3900 . ? C68 C69 1.3900 . ? C68 C65 1.523(9) . ? C69 H69 0.9500 . ? C69 C70 1.3900 . ? C70 H70 0.9500 . ? C113 H113 0.9500 . ? C101 H101 0.9500 . ? C54 C59 1.417(12) . ? C54 C53 1.520(13) . ? O11 C37 1.379(13) . ? O11 C43 1.395(11) . ? C22 H22 0.9500 . ? O7 C8 1.321(11) . ? C15 H15 0.9500 . ? C15 C16 1.395(11) . ? C107 H10A 0.9900 . ? C107 H10B 0.9900 . ? C91 H91 0.9500 . ? C62 C63 1.380(13) . ? C62 C67 1.384(12) . ? C27 C26 1.504(12) . ? C27 C32 1.412(14) . ? C27 C28 1.323(12) . ? C29 H29 0.9500 . ? C29 C28 1.402(13) . ? O12 C40 1.301(13) . ? O12 C42 1.419(14) . ? C87 H87 0.9500 . ? C16 H16 0.9500 . ? C16 C17 1.323(12) . ? C63 H63 0.9500 . ? C63 C64 1.377(11) . ? C120 C125 1.500(13) . ? C120 C119 1.385(13) . ? C134 H13A 0.9900 . ? C134 H13B 0.9900 . ? C125 H12A 0.9900 . ? C125 H12B 0.9900 . ? C125 C126 1.490(12) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C11 C10 1.3900 . ? C11 C12 1.3900 . ? C10 H10 0.9500 . ? C10 C9 1.3900 . ? C9 H9 0.9500 . ? C9 N1 1.3900 . ? N1 C13 1.3900 . ? C13 H13 0.9500 . ? C13 C12 1.3900 . ? C12 H12 0.9500 . ? O6 C6 1.161(14) . ? O5 C6 1.255(15) . ? O27 C124 1.433(12) . ? O27 C118 1.354(11) . ? C136 H136 0.9500 . ? C136 C137 1.356(11) . ? C32 H32 0.9500 . ? C32 C31 1.397(14) . ? C80 C79 1.531(14) . ? C140 H140 0.9500 . ? O1 C2 1.26(2) . ? C64 H64 0.9500 . ? C64 C65 1.399(14) . ? C74 C73 1.543(15) . ? C59 H59 0.9500 . ? C122 H122 0.9500 . ? C122 C117 1.369(13) . ? C67 H67 0.9500 . ? C67 C66 1.379(12) . ? N4 C143 1.3900 . ? N4 C144 1.3900 . ? C143 H143 0.9500 . ? C143 C142 1.3900 . ? C142 H142 0.9500 . ? C142 C141 1.3900 . ? C141 C145 1.3900 . ? C145 H145 0.9500 . ? C145 C144 1.3900 . ? C144 H144 0.9500 . ? C17 C18 1.402(12) . ? C49 C50 1.368(14) . ? C49 C48 1.370(13) . ? C106 H10C 0.9800 . ? C106 H10D 0.9800 . ? C106 H10E 0.9800 . ? C76 C75 1.529(13) . ? C126 C131 1.377(12) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C50 H50 0.9500 . ? C50 C45 1.399(15) . ? C40 C39 1.328(14) . ? C40 C41 1.429(15) . ? C65 C66 1.411(14) . ? C18 H18 0.9500 . ? C18 C19 1.380(11) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 C48 1.584(14) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C133 H13C 0.9800 . ? C133 H13D 0.9800 . ? C133 H13E 0.9800 . ? C19 H19 0.9500 . ? O2 C2 1.23(2) . ? C137 H137 0.9500 . ? C37 C38 1.402(17) . ? C37 C36 1.311(14) . ? O3 C4 1.244(14) . ? C78 C77 1.554(16) . ? C117 C116 1.521(13) . ? C117 C118 1.354(13) . ? O4 C4 1.297(15) . ? C132 H13F 0.9800 . ? C132 H13G 0.9800 . ? C132 H13H 0.9800 . ? C119 H119 0.9500 . ? C119 C118 1.375(13) . ? C66 H66 0.9500 . ? C45 C46 1.402(16) . ? C45 C44 1.459(15) . ? C131 H131 0.9500 . ? C47 H47 0.9500 . ? C47 C46 1.361(15) . ? C47 C48 1.334(13) . ? C105 H10F 0.9800 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C123 H12C 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C116 H11A 0.9900 . ? C116 H11B 0.9900 . ? C114 H11C 0.9800 . ? C114 H11D 0.9800 . ? C114 H11E 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C38 H38 0.9500 . ? C38 C39 1.322(16) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C39 C44 1.584(15) . ? C36 C41 1.386(15) . ? C36 C35 1.537(16) . ? C124 H12F 0.9800 . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C41 H41 0.9500 . ? C8 C7 1.506(14) . ? O34 C146 1.251(16) . ? C146 H146 0.9500 . ? C115 H11F 0.9800 . ? C115 H11G 0.9800 . ? C115 H11H 0.9800 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? O33 H33D 0.8699 . ? O33 H33E 0.8693 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C149 H14A 0.9800 . ? C149 H14B 0.9800 . ? C149 H14C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? O35 H35C 0.8701 . ? O35 H35D 0.8697 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C148 H14D 0.9800 . ? C148 H14E 0.9800 . ? C148 H14F 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C2 C1 1.54(2) . ? C147 H14G 0.9800 . ? C147 H14H 0.9800 . ? C147 H14I 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C4 C3 1.498(17) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C25 H25 0.9500 . ? C6 C5 1.56(2) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 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 Cu4 O20 C76 O19 -4.9(14) . . . . ? Cu4 O20 C76 C75 177.3(7) . . . . ? Cu4 O24 C80 O23 -4.5(15) . . . . ? Cu4 O24 C80 C79 175.8(8) . . . . ? Cu4 O18 C74 O17 2.8(15) . . . . ? Cu4 O18 C74 C73 177.8(7) . . . . ? Cu4 N3 C81 C82 176.7(4) . . . . ? Cu4 N3 C85 C84 -176.9(4) . . . . ? Cu4 O22 C78 O21 0.0(15) . . . . ? Cu4 O22 C78 C77 174.2(8) . . . . ? Cu3 Cu4 O22 C78 4.1(7) . . . . ? Cu3 O21 C78 O22 -6.7(15) . . . . ? Cu3 O21 C78 C77 179.1(8) . . . . ? Cu3 O23 C80 O24 -1.1(15) . . . . ? Cu3 O23 C80 C79 178.5(8) . . . . ? Cu3 O19 C76 O20 -2.3(14) . . . . ? Cu3 O19 C76 C75 175.5(7) . . . . ? Cu3 O17 C74 O18 -8.5(15) . . . . ? Cu3 O17 C74 C73 176.4(7) . . . . ? Cu3 N2 C71 C72 -172.9(4) . . . . ? Cu3 N2 C70 C69 172.6(4) . . . . ? Cu2 Cu1 O2 C2 -0.2(12) . . . . ? Cu2 O7 C8 O8 -7.8(18) . . . . ? Cu2 O7 C8 C7 173.5(10) . . . . ? Cu2 N1 C13 C12 179.7(5) . . . . ? Cu2 O5 C6 O6 1(2) . . . . ? Cu2 O5 C6 C5 179.7(13) . . . . ? Cu2 O1 C2 O2 -6.1(19) . . . . ? Cu2 O1 C2 C1 175.3(11) . . . . ? Cu2 O3 C4 O4 12(2) . . . . ? Cu2 O3 C4 C3 -176.6(13) . . . . ? Cu1 Cu2 O1 C2 4.3(9) . . . . ? Cu1 O8 C8 O7 4.8(17) . . . . ? Cu1 O8 C8 C7 -176.5(10) . . . . ? Cu1 O6 C6 O5 -3(2) . . . . ? Cu1 O6 C6 C5 177.9(13) . . . . ? Cu1 N4 C143 C142 173.2(6) 1_854 . . . ? Cu1 N4 C144 C145 -173.4(6) 1_854 . . . ? Cu1 O2 C2 O1 4(2) . . . . ? Cu1 O2 C2 C1 -177.5(10) . . . . ? Cu1 O4 C4 O3 -16(2) . . . . ? Cu1 O4 C4 C3 172.2(12) . . . . ? O31 C100 C99 C98 -5.2(11) . . . . ? O31 C100 C99 C104 176.7(7) . . . . ? O31 C100 C101 C102 -179.0(7) . . . . ? O20 Cu4 O22 C78 86.3(8) . . . . ? O29 C127 C126 C125 -3.8(11) . . . . ? O29 C127 C126 C131 179.8(7) . . . . ? O16 C58 C57 C56 179.0(7) . . . . ? O16 C58 C57 C61 -2.2(11) . . . . ? O16 C58 C59 C54 177.4(8) . . . . ? O15 C55 C54 C59 177.1(7) . . . . ? O15 C55 C54 C53 -2.3(12) . . . . ? O30 C130 C131 C126 179.7(8) . . . . ? O24 Cu4 O22 C78 -80.2(8) . . . . ? O26 C112 C111 C110 -178.8(8) . . . . ? O26 C112 C111 C116 2.2(12) . . . . ? O26 C112 C113 C108 178.4(8) . . . . ? O28 C121 C120 C125 -1.8(12) . . . . ? O28 C121 C120 C119 -179.6(7) . . . . ? O28 C121 C122 C117 177.3(8) . . . . ? O18 Cu4 O22 C78 13(2) . . . . ? O14 C49 C50 C45 -179.5(9) . . . . ? O14 C49 C48 C53 -2.7(12) . . . . ? O14 C49 C48 C47 178.5(9) . . . . ? C96 C95 C135 C136 134.7(10) . . . . ? C96 C95 C135 C140 -51.5(12) . . . . ? C96 C98 C99 C104 89.1(9) . . . . ? C96 C98 C99 C100 -88.9(10) . . . . ? C56 C55 C54 C59 -3.5(13) . . . . ? C56 C55 C54 C53 177.0(8) . . . . ? C56 C57 C61 C21 92.0(9) . . . . ? C94 C95 C135 C136 -48.6(13) . . . . ? C94 C95 C135 C140 125.2(9) . . . . ? C94 C93 C92 C97 -0.2(12) . . . . ? C94 C93 C92 C89 175.8(8) . . . . ? C94 C93 C134 C129 101.7(9) . . . . ? N3 Cu4 O22 C78 -174.6(8) . . . . ? N3 C81 C82 C83 0.0 . . . . ? C81 N3 C85 C84 0.0 . . . . ? C81 C82 C83 C84 0.0 . . . . ? C81 C82 C83 C86 -173.5(6) . . . . ? C82 C83 C84 C85 0.0 . . . . ? C82 C83 C86 C91 149.3(6) . . . . ? C82 C83 C86 C87 -31.9(10) . . . . ? C83 C84 C85 N3 0.0 . . . . ? C83 C86 C91 C90 -174.8(7) . . . . ? C83 C86 C87 C88 174.2(7) . . . . ? C84 C83 C86 C91 -24.2(9) . . . . ? C84 C83 C86 C87 154.6(7) . . . . ? C85 N3 C81 C82 0.0 . . . . ? C95 C96 C98 C99 -123.5(8) . . . . ? C95 C96 C97 C92 3.2(12) . . . . ? C95 C94 C93 C92 -0.7(12) . . . . ? C95 C94 C93 C134 -179.8(8) . . . . ? C95 C135 C136 C137 173.4(9) . . . . ? C95 C135 C140 C139 -173.7(8) . . . . ? C98 C96 C95 C94 174.8(8) . . . . ? C98 C96 C95 C135 -8.5(13) . . . . ? C98 C96 C97 C92 -175.7(8) . . . . ? O8 Cu1 O2 C2 -87.5(12) . . . . ? C128 C129 C130 O30 179.2(7) . . . . ? C128 C129 C130 C131 -0.8(12) . . . . ? C128 C129 C134 C93 100.5(8) . . . . ? C128 C127 C126 C125 176.4(7) . . . . ? C128 C127 C126 C131 0.1(12) . . . . ? C24 C23 C22 C21 -2.2(12) . . . . ? C24 C23 C62 C63 103.7(10) . . . . ? C24 C23 C62 C67 -74.4(12) . . . . ? C93 C94 C95 C96 3.0(13) . . . . ? C93 C94 C95 C135 -173.9(8) . . . . ? C93 C92 C97 C96 -1.0(12) . . . . ? C93 C92 C89 C88 128.9(9) . . . . ? C93 C92 C89 C90 -55.4(11) . . . . ? C58 C57 C61 C21 -86.8(10) . . . . ? C55 C56 C57 C58 3.7(12) . . . . ? C55 C56 C57 C61 -175.1(8) . . . . ? C55 C54 C59 C58 3.3(13) . . . . ? C55 C54 C53 C48 -79.3(11) . . . . ? C57 C56 C55 O15 179.2(8) . . . . ? C57 C56 C55 C54 -0.1(13) . . . . ? C57 C58 C59 C54 0.3(13) . . . . ? C129 C128 C127 O29 179.0(7) . . . . ? C129 C128 C127 C126 -1.2(12) . . . . ? C129 C130 C131 C126 -0.4(13) . . . . ? C135 C136 C137 C138 -1.2(18) . . . . ? C139 C138 C141 C142 160.2(8) . . . . ? C139 C138 C141 C145 -25.9(12) . . . . ? C139 C138 C137 C136 2.7(16) . . . . ? C127 C128 C129 C130 1.6(11) . . . . ? C127 C128 C129 C134 -178.4(7) . . . . ? C127 C126 C131 C130 0.7(13) . . . . ? C30 C29 C28 O9 178.8(8) . . . . ? C30 C29 C28 C27 -2.1(14) . . . . ? C99 C104 C103 O32 -177.2(8) . . . . ? C99 C104 C103 C102 1.1(13) . . . . ? C99 C100 C101 C102 2.8(12) . . . . ? C112 C111 C116 C117 -108.2(10) . . . . ? C92 C93 C134 C129 -77.3(10) . . . . ? C92 C89 C90 C91 179.6(7) . . . . ? C23 C24 C26 C27 -106.7(9) . . . . ? C23 C24 C25 C20 -2.3(13) . . . . ? C23 C62 C63 C64 -179.3(8) . . . . ? C23 C62 C67 C66 -178.4(9) . . . . ? C110 C111 C116 C117 72.8(12) . . . . ? C97 C96 C95 C94 -4.1(12) . . . . ? C97 C96 C95 C135 172.6(8) . . . . ? C97 C96 C98 C99 55.4(10) . . . . ? C97 C92 C89 C88 -55.0(11) . . . . ? C97 C92 C89 C90 120.7(9) . . . . ? C21 C20 C17 C16 -56.1(13) . . . . ? C21 C20 C17 C18 122.1(10) . . . . ? C21 C20 C25 C24 0.3(13) . . . . ? C14 C15 C16 C17 -0.1(15) . . . . ? C14 C11 C10 C9 -175.8(8) . . . . ? C14 C11 C12 C13 175.8(8) . . . . ? C88 C89 C90 C91 -4.6(11) . . . . ? C103 C104 C99 C98 -175.1(8) . . . . ? C103 C104 C99 C100 3.1(13) . . . . ? C103 C102 C101 C100 1.5(12) . . . . ? C103 C102 C107 C108 -77.4(10) . . . . ? C89 C92 C97 C96 -177.3(7) . . . . ? C89 C88 C87 C86 1.7(13) . . . . ? C89 C90 C91 C86 -0.6(12) . . . . ? C130 C129 C134 C93 -79.5(10) . . . . ? C121 C120 C125 C126 -88.8(10) . . . . ? C121 C120 C119 C118 3.2(13) . . . . ? C121 C122 C117 C116 -174.9(8) . . . . ? C121 C122 C117 C118 1.2(14) . . . . ? C111 C112 C113 C108 2.3(13) . . . . ? C111 C110 C109 O25 178.9(8) . . . . ? C111 C110 C109 C108 0.6(13) . . . . ? C86 C83 C84 C85 173.4(6) . . . . ? C20 C21 C22 C23 0.2(13) . . . . ? C20 C21 C61 C57 -86.5(10) . . . . ? C20 C17 C18 C19 -175.1(8) . . . . ? C138 C139 C140 C135 1.0(14) . . . . ? C138 C141 C145 C144 -173.9(9) . . . . ? N2 C71 C72 C68 0.0 . . . . ? C71 N2 C70 C69 0.0 . . . . ? C71 C72 C68 C69 0.0 . . . . ? C71 C72 C68 C65 173.5(6) . . . . ? C72 C68 C69 C70 0.0 . . . . ? C72 C68 C65 C64 150.0(8) . . . . ? C72 C68 C65 C66 -31.5(11) . . . . ? C68 C69 C70 N2 0.0 . . . . ? C68 C65 C66 C67 -177.9(8) . . . . ? C69 C68 C65 C64 -36.4(11) . . . . ? C69 C68 C65 C66 142.0(8) . . . . ? C70 N2 C71 C72 0.0 . . . . ? C113 C112 C111 C110 -2.3(13) . . . . ? C113 C112 C111 C116 178.6(8) . . . . ? C113 C108 C107 C102 104.0(9) . . . . ? C113 C108 C109 O25 -179.2(8) . . . . ? C113 C108 C109 C110 -0.7(12) . . . . ? C101 C102 C103 O32 175.1(7) . . . . ? C101 C102 C103 C104 -3.4(12) . . . . ? C101 C102 C107 C108 102.0(9) . . . . ? C101 C100 C99 C98 173.1(7) . . . . ? C101 C100 C99 C104 -5.1(12) . . . . ? C54 C53 C48 C49 -83.2(10) . . . . ? C54 C53 C48 C47 95.7(10) . . . . ? O11 C37 C38 C39 -177.8(11) . . . . ? O11 C37 C36 C41 173.6(10) . . . . ? O11 C37 C36 C35 -7.9(15) . . . . ? C22 C23 C62 C63 -79.1(11) . . . . ? C22 C23 C62 C67 102.8(11) . . . . ? C22 C21 C20 C17 -178.6(8) . . . . ? C22 C21 C20 C25 0.8(12) . . . . ? C22 C21 C61 C57 91.2(9) . . . . ? O7 Cu2 O1 C2 86.2(10) . . . . ? C15 C14 C11 C10 -31.4(11) . . . . ? C15 C14 C11 C12 152.8(8) . . . . ? C15 C14 C19 C18 0.6(14) . . . . ? C15 C16 C17 C20 176.5(8) . . . . ? C15 C16 C17 C18 -1.8(14) . . . . ? C107 C102 C103 O32 -5.5(11) . . . . ? C107 C102 C103 C104 176.0(8) . . . . ? C107 C102 C101 C100 -177.9(7) . . . . ? C107 C108 C113 C112 179.8(8) . . . . ? C107 C108 C109 O25 0.3(12) . . . . ? C107 C108 C109 C110 178.8(8) . . . . ? C91 C86 C87 C88 -6.9(13) . . . . ? C109 C110 C111 C112 0.9(13) . . . . ? C109 C110 C111 C116 180.0(8) . . . . ? C109 C108 C113 C112 -0.7(12) . . . . ? C109 C108 C107 C102 -75.4(11) . . . . ? C62 C23 C22 C21 -179.5(8) . . . . ? C62 C63 C64 C65 -1.4(14) . . . . ? C62 C67 C66 C65 -3.2(15) . . . . ? C27 C32 C31 O10 -178.7(8) . . . . ? C27 C32 C31 C30 4.3(14) . . . . ? C29 C30 C31 O10 176.2(8) . . . . ? C29 C30 C31 C32 -6.5(13) . . . . ? C29 C30 C35 C36 103.5(12) . . . . ? O12 C40 C39 C38 172.1(11) . . . . ? O12 C40 C39 C44 -9.3(15) . . . . ? O12 C40 C41 C36 -176.7(11) . . . . ? C87 C88 C89 C92 -180.0(7) . . . . ? C87 C88 C89 C90 4.1(12) . . . . ? C87 C86 C91 C90 6.3(12) . . . . ? C16 C17 C18 C19 3.2(13) . . . . ? C63 C62 C67 C66 3.5(15) . . . . ? C63 C64 C65 C68 -179.8(8) . . . . ? C63 C64 C65 C66 1.7(15) . . . . ? C120 C121 C122 C117 -1.6(13) . . . . ? C120 C125 C126 C127 -81.7(11) . . . . ? C120 C125 C126 C131 94.5(11) . . . . ? C120 C119 C118 O27 -179.4(8) . . . . ? C120 C119 C118 C117 -3.7(14) . . . . ? C134 C93 C92 C97 178.8(7) . . . . ? C134 C93 C92 C89 -5.2(12) . . . . ? C134 C129 C130 O30 -0.9(12) . . . . ? C134 C129 C130 C131 179.2(8) . . . . ? C125 C120 C119 C118 -174.6(8) . . . . ? C125 C126 C131 C130 -175.5(8) . . . . ? C26 C24 C23 C22 -178.1(8) . . . . ? C26 C24 C23 C62 -0.8(13) . . . . ? C26 C24 C25 C20 178.8(8) . . . . ? C26 C27 C32 C31 -176.0(8) . . . . ? C26 C27 C28 O9 -6.1(12) . . . . ? C26 C27 C28 C29 174.9(8) . . . . ? C11 C14 C15 C16 -166.8(9) . . . . ? C11 C14 C19 C18 168.5(8) . . . . ? C11 C10 C9 N1 0.0 . . . . ? C10 C11 C12 C13 0.0 . . . . ? C10 C9 N1 Cu2 -179.7(6) . . . . ? C10 C9 N1 C13 0.0 . . . . ? C9 N1 C13 C12 0.0 . . . . ? N1 Cu2 O1 C2 -179.4(9) . . . . ? N1 C13 C12 C11 0.0 . . . . ? C12 C11 C10 C9 0.0 . . . . ? O6 Cu1 O2 C2 -5(3) . . . . ? O5 Cu2 O1 C2 10(3) . . . . ? C136 C135 C140 C139 0.7(13) . . . . ? C32 C27 C26 C24 81.9(10) . . . . ? C32 C27 C28 O9 178.7(7) . . . . ? C32 C27 C28 C29 -0.3(13) . . . . ? C140 C135 C136 C137 -0.6(15) . . . . ? C140 C139 C138 C141 179.1(9) . . . . ? C140 C139 C138 C137 -2.7(15) . . . . ? C28 C27 C26 C24 -93.2(11) . . . . ? C28 C27 C32 C31 -0.7(13) . . . . ? C64 C65 C66 C67 0.6(15) . . . . ? C59 C58 C57 C56 -3.8(12) . . . . ? C59 C58 C57 C61 175.1(8) . . . . ? C59 C54 C53 C48 101.2(10) . . . . ? C122 C121 C120 C125 177.2(8) . . . . ? C122 C121 C120 C119 -0.6(12) . . . . ? C122 C117 C116 C111 79.5(11) . . . . ? C122 C117 C118 O27 177.4(8) . . . . ? C122 C117 C118 C119 1.4(14) . . . . ? C67 C62 C63 C64 -1.2(15) . . . . ? N4 Cu1 O2 C2 179.0(12) 1_256 . . . ? N4 C143 C142 C141 0.0 . . . . ? C143 N4 C144 C145 0.0 . . . . ? C143 C142 C141 C138 173.9(9) . . . . ? C143 C142 C141 C145 0.0 . . . . ? C142 C141 C145 C144 0.0 . . . . ? C141 C138 C137 C136 -179.2(11) . . . . ? C141 C145 C144 N4 0.0 . . . . ? C144 N4 C143 C142 0.0 . . . . ? C17 C20 C25 C24 179.7(9) . . . . ? C17 C18 C19 C14 -2.6(14) . . . . ? C49 C50 C45 C46 0.5(15) . . . . ? C49 C50 C45 C44 178.7(10) . . . . ? C31 C30 C29 C28 5.3(13) . . . . ? C31 C30 C35 C36 -77.7(13) . . . . ? C106 O31 C100 C99 178.2(8) . . . . ? C106 O31 C100 C101 -0.1(11) . . . . ? C61 C21 C20 C17 -0.8(13) . . . . ? C61 C21 C20 C25 178.6(8) . . . . ? C61 C21 C22 C23 -177.6(8) . . . . ? C50 C49 C48 C53 179.5(8) . . . . ? C50 C49 C48 C47 0.7(14) . . . . ? C50 C45 C46 O13 -179.8(9) . . . . ? C50 C45 C46 C47 2.2(15) . . . . ? C50 C45 C44 C39 81.4(13) . . . . ? C40 C39 C44 C45 -103.6(13) . . . . ? C65 C68 C69 C70 -173.6(6) . . . . ? C53 C54 C59 C58 -177.2(8) . . . . ? C60 O15 C55 C56 -8.2(12) . . . . ? C60 O15 C55 C54 171.2(8) . . . . ? C133 O29 C127 C128 -16.4(11) . . . . ? C133 O29 C127 C126 163.8(8) . . . . ? C19 C14 C15 C16 0.7(14) . . . . ? C19 C14 C11 C10 160.9(8) . . . . ? C19 C14 C11 C12 -14.9(11) . . . . ? C137 C138 C141 C142 -17.8(14) . . . . ? C137 C138 C141 C145 156.1(10) . . . . ? C37 C38 C39 C40 4.6(18) . . . . ? C37 C38 C39 C44 -174.0(9) . . . . ? C37 C36 C41 C40 4.8(17) . . . . ? C37 C36 C35 C30 -78.9(14) . . . . ? O3 Cu2 O1 C2 -79.4(10) . . . . ? O4 Cu1 O2 C2 84.0(12) . . . . ? C132 O30 C130 C129 -177.1(9) . . . . ? C132 O30 C130 C131 2.9(13) . . . . ? C119 C120 C125 C126 88.9(10) . . . . ? C46 C45 C44 C39 -100.6(12) . . . . ? C46 C47 C48 C49 2.0(15) . . . . ? C46 C47 C48 C53 -176.8(9) . . . . ? C105 O32 C103 C104 6.2(12) . . . . ? C105 O32 C103 C102 -172.2(7) . . . . ? C123 O28 C121 C120 -176.6(10) . . . . ? C123 O28 C121 C122 4.6(14) . . . . ? C116 C117 C118 O27 -6.6(13) . . . . ? C116 C117 C118 C119 177.3(8) . . . . ? C114 O26 C112 C111 171.5(9) . . . . ? C114 O26 C112 C113 -4.8(13) . . . . ? C38 C37 C36 C41 1.4(16) . . . . ? C38 C37 C36 C35 179.8(10) . . . . ? C38 C39 C44 C45 75.1(15) . . . . ? C39 C40 C41 C36 -6.4(17) . . . . ? C36 C37 C38 C39 -6.3(18) . . . . ? C124 O27 C118 C117 173.5(9) . . . . ? C124 O27 C118 C119 -10.6(14) . . . . ? C41 C40 C39 C38 1.5(16) . . . . ? C41 C40 C39 C44 -179.8(9) . . . . ? C41 C36 C35 C30 99.5(12) . . . . ? C115 O25 C109 C110 -2.9(14) . . . . ? C115 O25 C109 C108 175.5(9) . . . . ? C44 C45 C46 O13 2.1(15) . . . . ? C44 C45 C46 C47 -175.9(10) . . . . ? C51 O16 C58 C57 175.6(10) . . . . ? C51 O16 C58 C59 -1.7(14) . . . . ? C149 O14 C49 C50 2.9(14) . . . . ? C149 O14 C49 C48 -174.6(9) . . . . ? C34 O9 C28 C27 -165.4(11) . . . . ? C34 O9 C28 C29 13.7(14) . . . . ? C52 O13 C46 C45 172.2(10) . . . . ? C52 O13 C46 C47 -9.9(15) . . . . ? C33 O10 C31 C30 -174.1(9) . . . . ? C33 O10 C31 C32 8.7(13) . . . . ? C148 N5 C146 O34 174.9(13) . . . . ? C147 N5 C146 O34 -5(2) . . . . ? C42 O12 C40 C39 172.2(11) . . . . ? C42 O12 C40 C41 -17.7(17) . . . . ? C48 C49 C50 C45 -1.9(15) . . . . ? C48 C47 C46 O13 178.7(9) . . . . ? C48 C47 C46 C45 -3.5(16) . . . . ? C35 C30 C29 C28 -175.8(9) . . . . ? C35 C30 C31 O10 -2.6(13) . . . . ? C35 C30 C31 C32 174.7(9) . . . . ? C35 C36 C41 C40 -173.7(10) . . . . ? C25 C24 C23 C22 3.2(12) . . . . ? C25 C24 C23 C62 -179.6(8) . . . . ? C25 C24 C26 C27 72.1(11) . . . . ? C25 C20 C17 C16 124.5(10) . . . . ? C25 C20 C17 C18 -57.3(11) . . . . ? C43 O11 C37 C38 -8.0(18) . . . . ? C43 O11 C37 C36 180.0(13) . . . . ? C118 C117 C116 C111 -96.3(11) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.61814 2 0.38186 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.721 -0.778 0.500 3155.9 536.7 '10 DMF,12 H2O'