#------------------------------------------------------------------------------ #$Date: 2021-10-08 01:55:57 +0300 (Fri, 08 Oct 2021) $ #$Revision: 269857 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708530.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_7708530 loop_ _publ_author_name 'Zhu, Ke' 'Fan, Ruiqing' 'Zhang, Jian' 'Jiang, Xin' 'Jia, Wenwen' 'Wang, Bowen' 'Lu, Haoyang' 'Wu, Jingkun' 'Wang, Ping' 'Yang, Yulin' _publ_section_title ; Dual-emission 3D supramolecular framework hydrogel beads: highly selective detection of antibiotics and mechanism research ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02733F _journal_year 2021 _chemical_formula_sum 'C78 H53 Cl Cu5 N15 O20' _chemical_formula_weight 1873.55 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-09-18 deposited with the CCDC. 2021-10-07 downloaded from the CCDC. ; _cell_angle_alpha 84.923(6) _cell_angle_beta 80.195(6) _cell_angle_gamma 87.158(6) _cell_formula_units_Z 2 _cell_length_a 13.832(2) _cell_length_b 14.555(3) _cell_length_c 20.138(4) _cell_measurement_reflns_used 13579 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 24.732 _cell_measurement_theta_min 2.088 _cell_volume 3976.9(13) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics SHELXP-2014/7 _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker Smart APEX CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0717 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 91202 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 24.732 _diffrn_reflns_theta_max 24.732 _diffrn_reflns_theta_min 2.088 _exptl_absorpt_coefficient_mu 1.431 _exptl_absorpt_correction_T_max 0.893 _exptl_absorpt_correction_T_min 0.869 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SADABS, 2006/1' _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 1.565 _exptl_crystal_description Block _exptl_crystal_F_000 1896 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.995 _refine_diff_density_min -1.232 _refine_diff_density_rms 0.094 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1070 _refine_ls_number_reflns 13394 _refine_ls_number_restraints 25 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0556 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+8.7838P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1560 _refine_ls_wR_factor_ref 0.1730 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10445 _reflns_number_total 13394 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02733f2.cif _cod_data_source_block ZK_a _cod_database_code 7708530 _shelx_shelxl_version_number 2014/7 _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_min 0.869 _shelx_estimated_absorpt_t_max 0.893 _shelx_res_file ; ZK_a.res created by SHELXL-2014/7 TITL ZK_a.res in P-1 CELL 0.71073 13.8320 14.5550 20.1380 84.923 80.195 87.158 ZERR 2 0.0020 0.0030 0.0040 0.006 0.006 0.006 LATT 1 SFAC SFAC C 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 = 0.2156 0.0033 0.0016 11.5000 0.680 12.01000 SFAC SFAC H 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 = 0.0030 0.0000 0.0000 0.6240 0.350 1.00800 SFAC SFAC Cu 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8127 = 1.1910 0.3201 1.2651 5180.0000 1.520 63.55000 SFAC SFAC N 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 = -11.5290 0.0061 0.0033 19.6000 0.680 14.01000 SFAC SFAC O 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 = 0.2508 0.0106 0.0060 32.5000 0.680 16.00000 SFAC Cl UNIT 156 106 10 30 40 2 OMIT 0 -3 5 OMIT 2 1 3 OMIT -4 2 0 OMIT 1 2 3 OMIT 2 -2 6 OMIT -1 -2 5 OMIT 2 -1 3 OMIT 0 -2 2 OMIT 2 -3 1 OMIT 1 -2 1 OMIT 0 4 0 OMIT -1 -5 2 OMIT 0 -4 2 OMIT -1 -3 2 OMIT -2 1 1 OMIT 1 5 0 OMIT -1 1 4 OMIT 3 0 7 OMIT -2 0 2 OMIT 0 3 3 OMIT 0 -1 3 OMIT 3 -3 4 OMIT 3 -2 3 OMIT -2 -3 5 OMIT -1 3 4 OMIT -1 2 3 OMIT -1 1 3 OMIT 0 4 1 OMIT 3 1 4 OMIT 3 1 8 OMIT 1 -1 6 OMIT 4 -1 2 OMIT 1 -5 2 OMIT 0 -4 1 OMIT 4 -2 4 OMIT -6 0 2 OMIT 3 -3 6 OMIT -1 3 2 OMIT 3 4 5 OMIT 3 4 4 OMIT 1 1 0 OMIT -1 0 1 OMIT -4 1 3 OMIT 5 2 5 OMIT 2 -4 2 OMIT -5 -3 2 OMIT -5 1 0 OMIT 1 4 4 OMIT -4 -2 2 OMIT 5 0 5 OMIT 0 -6 2 OMIT 4 3 7 OMIT 0 0 6 OMIT 1 1 2 OMIT 2 0 4 OMIT -2 -2 2 OMIT 1 2 7 OMIT -1 -2 3 OMIT 3 -1 4 OMIT 4 0 0 OMIT 1 6 3 OMIT 5 -1 2 OMIT -1 2 1 OMIT -1 1 2 OMIT -3 3 4 OMIT 1 3 6 OMIT 1 5 4 OMIT 5 -1 6 OMIT 0 5 1 OMIT 1 2 5 OMIT 2 -1 5 OMIT -4 2 4 OMIT 0 1 5 OMIT 3 -2 5 OMIT 2 3 4 OMIT 5 2 3 OMIT -3 3 6 OMIT 1 -3 2 OMIT 0 -1 4 OMIT -1 0 3 OMIT -4 1 1 OMIT 0 3 7 OMIT -3 -2 3 OMIT 4 -1 1 OMIT 2 4 6 OMIT 4 0 4 OMIT 6 1 3 OMIT -1 1 6 OMIT 5 0 3 OMIT 1 -4 3 OMIT -2 1 5 OMIT -2 3 2 OMIT -1 -1 2 OMIT -1 -6 3 OMIT 6 1 7 OMIT 2 4 0 OMIT 0 5 4 OMIT 0 1 7 OMIT 2 5 5 OMIT -2 3 3 OMIT 2 2 6 OMIT 3 -3 2 OMIT 1 -3 4 OMIT 2 6 2 OMIT 2 0 2 OMIT 3 7 6 OMIT 4 1 5 OMIT -1 -2 1 OMIT 3 5 0 OMIT -1 -3 4 OMIT -7 -2 1 OMIT 4 2 2 OMIT -3 1 0 OMIT -1 0 2 OMIT 4 -2 2 OMIT 3 6 1 OMIT -1 3 6 OMIT -1 0 9 OMIT -2 1 2 OMIT -3 -1 3 OMIT 0 2 2 OMIT 2 -4 4 OMIT 2 7 1 OMIT 1 6 5 OMIT 7 0 5 OMIT -2 0 1 OMIT -4 0 2 OMIT -3 3 0 OMIT 0 3 5 OMIT -3 1 6 OMIT -3 2 3 OMIT 0 -3 3 OMIT -4 0 3 OMIT -2 2 2 OMIT 0 1 4 OMIT -4 4 6 OMIT 1 5 6 OMIT 1 -4 5 OMIT 1 -5 4 OMIT 2 3 3 OMIT -2 -2 5 OMIT 2 0 3 OMIT 4 6 2 L.S. 20 ACTA BOND $H FMAP 2 PLAN 10 SADI 0.002 Cu1 N10 Cu1 N15 delu 0.002 C201 C200 delu 0.002 C201 N15 delu 0.002 cu1 N15 isor 0.002 0.001 C201 isor 0.002 0.001 cu1 TEMP 25 WGHT 0.096400 8.783800 FVAR 0.30364 CU1 3 0.227870 0.594772 0.629094 11.00000 0.11840 0.07472 = 0.06274 -0.00254 0.01601 0.02046 N1 4 0.609047 0.119219 0.127420 11.00000 0.04052 0.04271 = 0.04960 0.01559 -0.00584 -0.01311 CU2 3 0.566879 0.065982 0.242395 11.00000 0.03277 0.03632 = 0.02822 0.00130 -0.00040 -0.00452 N2 4 0.540151 0.192211 0.121263 11.00000 0.03741 0.04838 = 0.04817 0.01514 -0.00828 -0.01357 CU3 3 1.250983 0.226925 -0.013919 11.00000 0.03051 0.02952 = 0.03921 -0.00051 -0.00072 0.00072 N3 4 0.322768 0.502846 0.578022 11.00000 0.09452 0.03909 = 0.04510 -0.00169 0.00303 0.01658 CU4 3 0.532611 0.031211 0.376250 11.00000 0.02808 0.03381 = 0.02787 -0.00005 -0.00032 -0.00442 N4 4 0.337800 0.520727 0.506502 11.00000 0.09694 0.04219 = 0.04315 0.00249 0.00054 0.02105 CU5 3 1.120310 0.369196 -0.005358 11.00000 0.02690 0.02613 = 0.03205 0.00028 -0.00056 -0.00233 N5 4 0.930403 0.396420 -0.361924 11.00000 0.10395 0.08479 = 0.06019 -0.03023 -0.03926 0.03244 O5 5 1.141321 0.354752 0.088520 11.00000 0.06017 0.06237 = 0.03702 -0.00316 -0.01287 0.02059 N6 4 0.867473 0.475080 -0.360501 11.00000 0.10953 0.09203 = 0.06427 -0.03122 -0.04976 0.03582 N12 4 1.371536 0.123028 -0.036367 11.00000 0.06034 0.05477 = 0.07331 -0.00677 -0.00518 0.01983 N7 4 -0.026888 -0.117150 0.447312 11.00000 0.03915 0.08592 = 0.05319 -0.01030 -0.00277 -0.02545 N8 4 -0.044127 -0.137549 0.517778 11.00000 0.03932 0.08364 = 0.05434 -0.00678 -0.00376 -0.02307 O8 5 0.687748 0.243079 0.083287 11.00000 0.03662 0.03778 = 0.05292 0.00854 0.00283 -0.01087 N9 4 -0.232881 0.704971 0.484767 11.00000 0.12243 0.11940 = 0.18179 -0.00119 -0.03477 -0.03093 O9 5 0.106877 -0.091067 0.487254 11.00000 0.03289 0.06413 = 0.04734 -0.00733 -0.00598 -0.01687 N10 4 0.188962 0.592664 0.728574 11.00000 0.11831 0.08133 = 0.06948 0.00044 0.02397 0.03255 C3 1 0.156098 0.596818 0.779913 11.00000 0.08465 0.06897 = 0.06120 0.00166 0.02065 0.01453 C2 1 0.112133 0.597027 0.853858 11.00000 0.11845 0.13046 = 0.05697 -0.01279 0.01451 0.00785 AFIX 137 H2D 2 0.151990 0.632117 0.876255 11.00000 -1.20000 H2E 2 0.109480 0.534765 0.874102 11.00000 -1.20000 H2F 2 0.046975 0.624330 0.858235 11.00000 -1.20000 AFIX 0 SAME 0.002 0.002 N10 C3 C2 N15 4 0.108069 0.593463 0.586781 11.00000 0.11638 0.12125 = 0.10811 0.02502 -0.00852 0.02594 C201 1 0.057909 0.602989 0.551633 11.00000 0.09812 0.08780 = 0.08959 -0.02030 -0.00722 -0.00697 C200 1 -0.031710 0.622091 0.517612 11.00000 0.11425 0.11418 = 0.12392 0.01253 -0.01501 0.03825 AFIX 33 H20B 2 -0.013975 0.614392 0.470178 11.00000 -1.50000 H20C 2 -0.081725 0.579765 0.537375 11.00000 -1.50000 H20D 2 -0.056101 0.684194 0.523769 11.00000 -1.50000 AFIX 0 SAME 0.002 0.002 N10 C3 C2 N17 4 0.863775 0.185464 0.889041 11.00000 0.37076 C205 1 0.849817 0.253637 0.904614 11.00000 0.26768 C203 1 0.848898 0.354068 0.918927 11.00000 0.10653 0.15720 = 0.09560 0.00742 -0.02559 -0.01173 AFIX 137 H20A 2 0.910278 0.367285 0.931598 11.00000 -1.50000 H20E 2 0.796293 0.366108 0.955156 11.00000 -1.50000 H20F 2 0.839539 0.392502 0.879104 11.00000 -1.50000 AFIX 0 O10 5 0.398121 0.024533 0.358183 11.00000 0.03373 0.08958 = 0.03724 -0.00146 -0.00487 -0.01689 N11 4 0.290858 0.710296 0.579490 11.00000 0.09393 0.04663 = 0.09440 -0.00627 -0.00665 0.00845 C1 1 0.372944 0.810283 0.478456 11.00000 0.10653 0.10981 = 0.11000 0.02975 -0.02092 -0.03980 AFIX 137 H1AB 2 0.337228 0.868285 0.474990 11.00000 -1.20000 H1B 2 0.373497 0.779226 0.438270 11.00000 -1.20000 H1C 2 0.439149 0.820910 0.483524 11.00000 -1.20000 AFIX 0 C4 1 0.327637 0.755443 0.534771 11.00000 0.06863 0.05040 = 0.09122 -0.00552 -0.01632 -0.00195 C5 1 -0.276938 0.874680 0.494270 11.00000 0.07098 0.12729 = 0.14602 -0.02140 -0.01254 0.01537 AFIX 137 H5B 2 -0.314225 0.896409 0.459576 11.00000 -1.50000 H5C 2 -0.217742 0.908355 0.488542 11.00000 -1.50000 H5D 2 -0.315171 0.883805 0.537804 11.00000 -1.50000 AFIX 0 C6 1 -0.253170 0.780718 0.489740 11.00000 0.05863 0.12077 = 0.08081 0.00611 -0.01203 -0.03019 C7 1 1.539817 0.054842 -0.095045 11.00000 0.06726 0.12535 = 0.10216 -0.02428 0.00428 0.02690 AFIX 137 H7A 2 1.543614 0.061438 -0.143266 11.00000 -1.50000 H7B 2 1.546060 -0.009351 -0.080151 11.00000 -1.50000 H7C 2 1.591888 0.087546 -0.082788 11.00000 -1.50000 AFIX 0 C8 1 0.599641 0.519966 0.066330 11.00000 0.03072 0.04534 = 0.02810 0.00005 -0.00073 -0.00863 C9 1 0.968267 0.125012 0.060595 11.00000 0.03752 0.03372 = 0.03191 -0.00169 -0.00073 -0.00603 C10 1 0.872672 0.162919 0.069130 11.00000 0.04344 0.02832 = 0.03786 0.00423 -0.00192 -0.00977 AFIX 43 H10A 2 0.862131 0.225413 0.057414 11.00000 -1.20000 AFIX 0 C11 1 0.172939 -0.104125 0.681618 11.00000 0.02876 0.04468 = 0.04102 0.00012 0.00009 -0.00489 C12 1 1.050525 0.186735 0.032200 11.00000 0.03881 0.03439 = 0.03573 -0.00011 -0.00179 -0.00526 C13 1 0.147587 -0.097366 0.617701 11.00000 0.02886 0.04410 = 0.04160 -0.00122 0.00570 -0.00637 AFIX 43 H13A 2 0.190571 -0.070922 0.581234 11.00000 -1.20000 AFIX 0 C14 1 0.035739 -0.121113 0.538971 11.00000 0.03445 0.05003 = 0.04952 -0.00772 -0.00054 -0.01288 C15 1 1.212782 0.313340 0.183931 11.00000 0.03118 0.04061 = 0.04096 0.00087 -0.00449 -0.00524 C16 1 0.627453 0.427994 0.070188 11.00000 0.02622 0.04625 = 0.03689 0.00351 -0.00480 -0.00788 AFIX 43 H16A 2 0.693670 0.410612 0.060918 11.00000 -1.20000 AFIX 0 C17 1 0.269088 -0.001319 0.301705 11.00000 0.03182 0.03997 = 0.04585 -0.00627 -0.00375 -0.00638 C18 1 0.594865 -0.222818 0.288770 11.00000 0.03659 0.03985 = 0.03613 -0.00619 0.00122 -0.00467 C19 1 1.135525 0.272793 -0.197628 11.00000 0.03970 0.03770 = 0.03542 -0.00679 -0.00087 -0.00507 C20 1 0.213089 -0.029725 0.362757 11.00000 0.03467 0.04738 = 0.04501 -0.00645 -0.00912 -0.00696 AFIX 43 H20G 2 0.239248 -0.029033 0.402295 11.00000 -1.20000 AFIX 0 C21 1 0.420610 0.429093 0.413179 11.00000 0.05350 0.03706 = 0.04089 -0.00265 -0.00397 -0.00013 C22 1 0.501224 0.546030 0.081666 11.00000 0.03811 0.04974 = 0.03867 0.00111 -0.00203 -0.00520 AFIX 43 H22A 2 0.482134 0.608241 0.080672 11.00000 -1.20000 AFIX 0 C23 1 0.793238 0.108454 0.094882 11.00000 0.03968 0.03630 = 0.03549 0.00216 -0.00139 -0.01047 C24 1 0.457106 0.340952 0.401102 11.00000 0.04814 0.03343 = 0.03523 0.00313 -0.00608 0.00025 AFIX 43 H24A 2 0.463772 0.298168 0.437314 11.00000 -1.20000 AFIX 0 C25 1 0.589606 0.264186 0.096788 11.00000 0.03206 0.04739 = 0.03604 0.00672 -0.00474 -0.01309 C26 1 0.059103 -0.129422 0.607247 11.00000 0.03225 0.04611 = 0.05106 -0.00123 -0.00387 -0.00748 C27 1 0.809350 0.014459 0.110999 11.00000 0.05077 0.03462 = 0.04903 0.00140 0.00303 -0.01693 AFIX 43 H27A 2 0.756499 -0.023162 0.126758 11.00000 -1.20000 AFIX 0 C28 1 0.272185 -0.075268 0.688609 11.00000 0.03270 0.03973 = 0.04015 -0.00275 -0.00166 -0.00498 C29 1 0.734414 0.749547 -0.221721 11.00000 0.03790 0.04315 = 0.04902 0.00512 -0.01113 -0.00026 AFIX 43 H29A 2 0.700738 0.799785 -0.201941 11.00000 -1.20000 AFIX 0 C30 1 0.483866 0.315678 0.335587 11.00000 0.03647 0.03795 = 0.04141 -0.00216 -0.00679 -0.00303 C31 1 0.367148 0.425238 0.590503 11.00000 0.05413 0.03458 = 0.04284 -0.00754 -0.00289 0.00407 C32 1 0.557300 0.360118 0.087908 11.00000 0.03179 0.04806 = 0.03229 0.00808 -0.00632 -0.01174 C33 1 0.579001 -0.120529 0.293367 11.00000 0.03452 0.03933 = 0.03521 -0.00009 -0.00225 -0.00372 C34 1 0.118273 -0.059370 0.366293 11.00000 0.03565 0.05427 = 0.04929 -0.01196 -0.00612 -0.00860 C35 1 0.373106 0.024826 0.301013 11.00000 0.03258 0.03435 = 0.04354 -0.00561 -0.00129 -0.00268 C36 1 0.982574 0.032037 0.078315 11.00000 0.04877 0.03060 = 0.04347 -0.00021 0.00088 -0.00452 AFIX 43 H36A 2 1.045811 0.005781 0.073274 11.00000 -1.20000 AFIX 0 C37 1 1.160281 0.283345 -0.129479 11.00000 0.03651 0.03108 = 0.03872 -0.00260 0.00055 -0.00506 C38 1 1.073000 0.337844 -0.224085 11.00000 0.05361 0.04092 = 0.03717 -0.00826 -0.00929 0.00096 AFIX 43 H38A 2 1.049201 0.387901 -0.199695 11.00000 -1.20000 AFIX 0 C39 1 0.835895 0.612190 -0.214178 11.00000 0.03926 0.04827 = 0.03919 0.00380 -0.00866 0.00137 AFIX 43 H39A 2 0.872487 0.570904 -0.189594 11.00000 -1.20000 AFIX 0 C40 1 0.694856 0.151503 0.102982 11.00000 0.04375 0.03696 = 0.03360 0.01031 -0.00457 -0.01379 C41 1 0.395445 0.263015 0.771982 11.00000 0.04803 0.04744 = 0.03471 -0.00101 -0.00330 -0.00824 AFIX 43 H41A 2 0.402396 0.227294 0.811634 11.00000 -1.20000 AFIX 0 C42 1 0.396393 0.278099 0.652575 11.00000 0.04430 0.04045 = 0.03306 -0.00686 -0.00030 -0.00392 AFIX 43 H42A 2 0.404840 0.251560 0.611539 11.00000 -1.20000 AFIX 0 C43 1 0.062526 -0.090698 0.431714 11.00000 0.03455 0.05089 = 0.05328 -0.01214 -0.00849 -0.00930 C44 1 1.171085 0.197925 -0.234201 11.00000 0.04248 0.03734 = 0.04632 -0.00696 0.00050 -0.00625 AFIX 43 H44A 2 1.211605 0.152694 -0.216477 11.00000 -1.20000 AFIX 0 C45 1 0.678148 0.590181 0.045981 11.00000 0.03485 0.04391 = 0.03152 0.00135 -0.00310 -0.00981 C46 1 0.514370 0.216684 0.325256 11.00000 0.03453 0.03734 = 0.04409 -0.00307 -0.00590 -0.00401 C47 1 1.205944 0.304281 0.111766 11.00000 0.03277 0.03871 = 0.04117 0.00326 -0.00414 -0.00790 C48 1 0.375341 0.356752 0.772859 11.00000 0.06978 0.05250 = 0.03708 -0.01224 0.00111 -0.01036 AFIX 43 H48A 2 0.369245 0.383834 0.813567 11.00000 -1.20000 AFIX 0 C49 1 0.458308 0.386493 0.101229 11.00000 0.03359 0.05115 = 0.04883 0.01066 -0.00603 -0.01364 AFIX 43 H49A 2 0.410878 0.342025 0.111866 11.00000 -1.20000 AFIX 0 C50 1 0.408992 0.493135 0.358884 11.00000 0.06858 0.03824 = 0.04920 0.00487 -0.00605 0.00375 AFIX 43 H50A 2 0.382520 0.551980 0.366604 11.00000 -1.20000 AFIX 0 C51 1 0.902858 -0.022154 0.103586 11.00000 0.05867 0.02566 = 0.05609 0.00388 0.00569 -0.00643 AFIX 43 H51A 2 0.913325 -0.084547 0.115691 11.00000 -1.20000 AFIX 0 C52 1 0.388773 0.451748 0.482857 11.00000 0.06253 0.03270 = 0.04250 0.00120 -0.00363 0.00222 C53 1 0.108114 -0.141467 0.736426 11.00000 0.03807 0.07490 = 0.04643 0.00789 -0.00181 -0.01790 AFIX 43 H53A 2 0.124011 -0.145489 0.779665 11.00000 -1.20000 AFIX 0 C54 1 0.375461 0.371434 0.653992 11.00000 0.04848 0.03430 = 0.03904 -0.00484 -0.00191 -0.00289 C55 1 0.229639 -0.001884 0.242870 11.00000 0.04426 0.07219 = 0.04165 -0.00530 -0.00583 -0.01071 AFIX 43 H55A 2 0.266674 0.017077 0.201354 11.00000 -1.20000 AFIX 0 C56 1 0.474530 0.379575 0.281768 11.00000 0.05636 0.04311 = 0.04250 0.00446 -0.00432 -0.00129 AFIX 43 H56A 2 0.493143 0.363476 0.237610 11.00000 -1.20000 AFIX 0 C57 1 0.430949 0.478897 0.098570 11.00000 0.03006 0.06111 = 0.04912 0.00418 -0.00029 -0.00391 AFIX 43 H57A 2 0.364852 0.496601 0.108167 11.00000 -1.20000 AFIX 0 C58 1 0.831032 0.598020 -0.280751 11.00000 0.04310 0.05633 = 0.04267 -0.00189 -0.01251 0.00035 C59 1 0.079944 -0.060063 0.307402 11.00000 0.04131 0.08400 = 0.06357 -0.01488 -0.01580 -0.02040 AFIX 43 H59A 2 0.016846 -0.080278 0.308772 11.00000 -1.20000 AFIX 0 C60 1 1.145484 0.191225 -0.297678 11.00000 0.05332 0.04791 = 0.04580 -0.01810 -0.00057 -0.00047 AFIX 43 H60A 2 1.171231 0.142340 -0.322735 11.00000 -1.20000 AFIX 0 C61 1 0.732460 0.736802 -0.288396 11.00000 0.04674 0.05254 = 0.05267 0.01139 -0.01982 -0.00002 AFIX 43 H61A 2 0.698737 0.779956 -0.313603 11.00000 -1.20000 AFIX 0 C62 1 0.778892 0.662224 -0.318544 11.00000 0.04827 0.06694 = 0.03955 0.00120 -0.01711 0.00451 AFIX 43 H62A 2 0.775902 0.654247 -0.363454 11.00000 -1.20000 AFIX 0 C63 1 1.045048 0.329879 -0.286379 11.00000 0.05650 0.04774 = 0.03963 -0.01142 -0.00925 0.00073 C64 1 1.083632 0.254802 -0.323562 11.00000 0.06110 0.05654 = 0.04641 -0.01808 -0.01236 -0.00207 AFIX 43 H64A 2 1.066779 0.248817 -0.365712 11.00000 -1.20000 AFIX 0 C65 1 0.437055 0.468226 0.294141 11.00000 0.07687 0.04318 = 0.04668 0.00873 -0.01125 0.00018 AFIX 43 H65A 2 0.430991 0.511160 0.257907 11.00000 -1.20000 AFIX 0 C66 1 0.364096 0.411118 0.715128 11.00000 0.06316 0.03691 = 0.04804 -0.00928 -0.00124 -0.00154 AFIX 43 H66A 2 0.349012 0.473913 0.717020 11.00000 -1.20000 AFIX 0 C67 1 0.136163 -0.030398 0.246111 11.00000 0.05655 0.10027 = 0.04628 -0.00796 -0.01731 -0.02473 AFIX 43 H67A 2 0.109773 -0.029917 0.206576 11.00000 -1.20000 AFIX 0 C68 1 0.018867 -0.172880 0.725877 11.00000 0.04615 0.09736 = 0.05912 0.01119 0.00344 -0.02905 AFIX 43 H68A 2 -0.024747 -0.198525 0.762320 11.00000 -1.20000 AFIX 0 C69 1 0.974904 0.396240 -0.310489 11.00000 0.06860 0.05956 = 0.04082 -0.01567 -0.01384 0.00468 C70 1 0.878759 0.515825 -0.308286 11.00000 0.06503 0.06457 = 0.04276 -0.00652 -0.02179 0.01041 C71 1 -0.005350 -0.166394 0.662358 11.00000 0.03512 0.08085 = 0.06391 -0.00208 -0.00417 -0.02441 AFIX 43 H71A 2 -0.065541 -0.186976 0.656188 11.00000 -1.20000 AFIX 0 C72 1 1.442548 0.093825 -0.062047 11.00000 0.07273 0.06415 = 0.07134 -0.00396 -0.01220 0.02024 O11 5 0.412353 0.389312 0.532846 11.00000 0.06079 0.03407 = 0.04037 -0.00304 -0.00484 0.00532 O12 5 0.297034 -0.083561 0.745830 11.00000 0.03504 0.06916 = 0.03658 -0.00080 -0.00137 -0.01278 O13 5 1.136788 0.152034 0.024563 11.00000 0.03750 0.03271 = 0.05303 0.00207 0.00039 -0.00453 O14 5 1.215311 0.222805 -0.104776 11.00000 0.04509 0.03521 = 0.04199 -0.00503 -0.00593 0.00135 O15 5 0.426715 0.045168 0.245366 11.00000 0.03542 0.05447 = 0.03979 -0.00044 -0.00467 -0.00516 O16 5 0.590800 -0.068997 0.239985 11.00000 0.05089 0.04005 = 0.03422 0.00200 0.00113 -0.00037 O17 5 1.027548 0.270118 0.017682 11.00000 0.03547 0.03109 = 0.08012 0.01081 0.00180 -0.00596 O18 5 0.535049 0.193996 0.265669 11.00000 0.06316 0.04023 = 0.03603 -0.00301 -0.00313 -0.00184 O19 5 1.123449 0.354607 -0.101329 11.00000 0.06314 0.04327 = 0.04035 -0.01058 -0.01504 0.01305 O20 5 0.654501 0.673772 0.047912 11.00000 0.03670 0.03554 = 0.05370 -0.00136 0.00086 -0.00557 O21 5 0.513091 0.163855 0.377718 11.00000 0.07768 0.03394 = 0.03624 -0.00145 -0.00448 0.00413 O22 5 0.555487 -0.095413 0.352210 11.00000 0.08686 0.03476 = 0.03421 -0.00363 0.00289 -0.00267 O23 5 0.763609 0.556346 0.028386 11.00000 0.03170 0.03705 = 0.07588 -0.00233 0.00460 -0.00738 O24 5 1.263679 0.248164 0.079458 11.00000 0.04171 0.04522 = 0.04434 -0.00179 -0.00815 0.00420 O25 5 0.326160 -0.045552 0.634241 11.00000 0.03099 0.08118 = 0.04103 0.01047 -0.00298 -0.01411 O26 5 0.944831 0.468696 -0.274049 11.00000 0.05720 0.05587 = 0.04010 -0.01036 -0.01600 0.01023 CL2 6 1.000000 0.500000 0.000000 10.50000 0.04520 0.03754 = 0.05355 0.00158 0.00104 0.01412 CL1 6 0.500000 0.000000 0.500000 10.50000 0.05901 0.07436 = 0.02603 0.00470 0.00189 -0.00447 C102 1 0.291031 0.689135 0.240583 11.00000 0.21749 0.09979 = 0.19813 -0.04149 -0.07556 0.05168 N16 4 0.277036 0.624739 0.212718 11.00000 0.25868 0.21615 = 0.20714 -0.02642 -0.08708 0.06945 C100 1 0.305785 0.751935 0.279792 11.00000 0.31094 0.14288 = 0.37267 -0.10317 -0.07412 0.01507 AFIX 33 H10B 2 0.313798 0.810484 0.253889 11.00000 -1.50000 H10C 2 0.250479 0.756100 0.315494 11.00000 -1.50000 H10D 2 0.363938 0.735435 0.298848 11.00000 -1.50000 AFIX 0 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 REM ZK_a.res in P-1 REM R1 = 0.0556 for 10445 Fo > 4sig(Fo) and 0.0734 for all 13394 data REM 1070 parameters refined using 25 restraints END WGHT 0.0895 9.6747 REM Highest difference peak 1.995, deepest hole -1.232, 1-sigma level 0.094 Q1 1 0.0869 0.6385 0.5295 11.00000 0.05 2.00 Q2 1 0.3004 0.6095 0.6441 11.00000 0.05 1.75 Q3 1 0.2178 0.6862 0.4301 11.00000 0.05 1.59 Q4 1 -0.1107 0.5579 0.5283 11.00000 0.05 1.52 Q5 1 0.0749 0.5704 0.5514 11.00000 0.05 1.43 Q6 1 0.7898 0.4535 -0.4386 11.00000 0.05 1.19 Q7 1 -0.0527 0.5992 0.4723 11.00000 0.05 1.02 Q8 1 0.0292 0.6042 0.5624 11.00000 0.05 0.95 Q9 1 0.7663 0.2933 0.9256 11.00000 0.05 0.73 Q10 1 0.7086 0.2451 0.9274 11.00000 0.05 0.70 ; _shelx_res_checksum 99716 _shelx_hkl_file ; -2 0 0 397.26 21.20 -2 0 0 424.36 21.40 2 0 0 479.75 21.40 2 0 0 405.36 22.10 2 0 0 428.66 21.30 2 0 0 429.86 21.30 -3 0 0 1263.27 62.99 -3 0 0 1336.27 62.89 -3 0 0 1215.38 62.89 3 0 0 1329.37 64.29 3 0 0 1396.46 62.89 3 0 0 1172.68 62.69 3 0 0 1380.06 62.89 -4 0 0 1.60 1.90 -4 0 0 1.40 2.00 -4 0 0 3.00 3.20 -4 0 0 5.50 2.50 4 0 0 -0.50 1.70 4 0 0 1.30 1.70 4 0 0 0.00 2.60 4 0 0 0.80 1.90 -5 0 0 18.60 3.50 -5 0 0 19.50 3.60 -5 0 0 23.10 5.30 -5 0 0 24.90 3.90 5 0 0 19.40 3.50 5 0 0 23.40 3.80 5 0 0 26.00 5.00 5 0 0 28.20 3.90 -6 0 0 1085.69 54.19 -6 0 0 1103.59 54.59 -6 0 0 1033.00 56.59 -6 0 0 1067.79 54.59 6 0 0 1021.70 53.69 6 0 0 1114.79 53.79 6 0 0 1092.49 53.99 6 0 0 1097.79 56.89 -7 0 0 524.15 31.50 -7 0 0 472.95 28.40 -7 0 0 580.64 29.30 -7 0 0 490.85 28.30 7 0 0 592.64 32.60 7 0 0 530.45 31.40 7 0 0 489.85 27.60 7 0 0 495.55 27.90 -8 0 0 360.26 21.70 -8 0 0 342.87 21.80 -8 0 0 335.17 21.80 -8 0 0 385.06 25.30 8 0 0 376.66 20.80 8 0 0 353.46 20.70 8 0 0 370.26 21.40 8 0 0 393.56 25.10 -9 0 0 231.68 17.50 -9 0 0 250.07 20.80 -9 0 0 268.37 17.70 -9 0 0 287.47 17.80 9 0 0 240.38 15.90 9 0 0 266.97 17.10 9 0 0 266.67 16.20 9 0 0 273.97 20.80 -10 0 0 112.69 11.20 -10 0 0 94.49 14.30 -10 0 0 116.29 11.30 10 0 0 125.39 9.80 10 0 0 122.49 9.80 10 0 0 131.69 11.10 -11 0 0 107.29 11.20 -11 0 0 103.59 10.90 -11 0 0 84.19 14.00 -11 0 0 106.69 12.50 11 0 0 99.09 10.50 11 0 0 92.79 8.70 11 0 0 93.09 8.90 -12 0 0 54.29 12.70 -12 0 0 41.00 8.50 -12 0 0 36.70 8.00 -12 0 0 38.00 8.10 12 0 0 46.80 6.30 12 0 0 46.50 6.50 -13 0 0 20.60 9.90 -13 0 0 11.10 6.50 -13 0 0 3.20 6.00 -13 0 0 12.50 6.20 13 0 0 5.70 3.50 13 0 0 13.60 4.10 -14 0 0 26.30 8.20 -14 0 0 34.70 8.70 -14 0 0 31.50 7.50 -14 0 0 9.50 10.20 14 0 0 35.90 5.20 -15 0 0 5.40 6.80 -15 0 0 17.30 7.40 -15 0 0 -7.80 8.80 -15 0 0 18.40 6.80 15 0 0 9.20 3.00 15 0 0 14.90 3.30 -16 0 0 24.10 8.10 -16 0 0 11.10 7.40 -16 0 0 17.90 14.90 -16 0 0 13.70 11.60 -15 1 0 13.20 6.60 -15 1 0 33.70 12.50 -15 1 0 14.10 15.00 -15 1 0 20.10 6.60 -14 1 0 85.39 12.50 -14 1 0 71.89 10.10 -14 1 0 82.69 11.00 -14 1 0 66.59 15.10 13 -1 0 13.80 3.20 13 -1 0 22.90 3.30 -13 1 0 11.90 8.80 -13 1 0 26.90 6.90 -13 1 0 20.10 8.00 -13 1 0 27.40 7.00 12 -1 0 2.90 2.50 12 -1 0 -0.60 2.30 -12 1 0 3.90 4.80 -12 1 0 2.70 4.70 -12 1 0 -2.60 6.70 -12 1 0 -5.60 5.10 11 -1 0 7.00 3.00 11 -1 0 4.90 3.20 -11 1 0 8.40 5.40 -11 1 0 10.00 4.90 -11 1 0 0.10 4.20 -11 1 0 2.90 5.90 10 -1 0 5.10 2.70 10 -1 0 -0.30 3.90 10 -1 0 1.20 2.70 -10 1 0 -1.80 3.80 -10 1 0 0.30 5.90 -10 1 0 3.10 4.20 -10 1 0 3.70 4.40 9 -1 0 357.96 19.40 9 -1 0 327.77 21.30 9 -1 0 339.97 19.20 -9 1 0 340.07 25.30 -9 1 0 327.57 21.20 -9 1 0 355.86 22.40 -9 1 0 394.66 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-15 2 0 6.90 5.60 -15 2 0 0.60 9.00 -15 2 0 13.40 8.50 -14 2 0 98.39 11.40 -14 2 0 110.69 18.90 -14 2 0 104.19 15.30 -14 2 0 111.59 10.90 -13 2 0 14.30 10.20 -13 2 0 25.40 6.60 -13 2 0 32.40 8.70 -13 2 0 32.70 6.70 -12 2 0 39.50 11.50 -12 2 0 52.39 7.50 -12 2 0 38.30 7.40 -12 2 0 31.10 8.70 11 -2 0 60.79 4.10 11 -2 0 59.19 4.10 -11 2 0 49.10 8.00 -11 2 0 79.99 8.60 -11 2 0 68.09 10.40 -11 2 0 65.69 13.20 10 -2 0 5.30 1.80 10 -2 0 1.90 1.70 -10 2 0 5.40 5.40 -10 2 0 -0.90 4.10 -10 2 0 2.50 3.50 -10 2 0 2.50 3.40 9 -2 0 38.00 3.60 9 -2 0 39.50 3.80 9 -2 0 25.10 6.20 -9 2 0 31.70 5.80 -9 2 0 16.10 5.80 -9 2 0 29.80 5.20 -9 2 0 29.00 8.20 8 -2 0 30.30 6.00 8 -2 0 28.20 3.50 8 -2 0 25.60 3.20 -8 2 0 29.90 5.10 -8 2 0 23.30 6.90 -8 2 0 34.60 6.60 -8 2 0 32.90 5.00 7 -2 0 49.80 4.00 7 -2 0 42.80 6.70 7 -2 0 44.30 4.20 -7 2 0 46.20 7.00 -7 2 0 54.39 5.80 -7 2 0 51.89 5.60 -7 2 0 39.00 8.00 6 -2 0 830.72 39.70 6 -2 0 861.81 42.50 6 -2 0 841.82 39.40 -6 2 0 784.72 40.50 -6 2 0 810.72 44.50 -6 2 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5 -9 193.48 14.40 -1 -5 9 184.08 16.60 -1 -5 9 199.58 13.70 -1 -5 9 198.68 15.80 -1 -5 9 199.88 16.70 0 5 -9 3.40 5.20 0 5 -9 3.10 4.10 0 5 -9 1.80 4.20 0 5 -9 2.10 3.40 0 -5 9 11.50 5.90 0 -5 9 6.30 3.20 0 -5 9 7.90 5.70 0 -5 9 10.30 5.30 -1 5 -9 62.49 7.40 -1 5 -9 68.49 10.80 -1 5 -9 64.79 10.40 -1 5 -9 55.19 9.40 1 -5 9 78.79 10.70 1 -5 9 50.49 8.40 1 -5 9 54.49 10.70 1 -5 9 60.29 6.30 -2 5 -9 7.20 3.30 -2 5 -9 5.30 4.40 -2 5 -9 6.50 5.10 -2 5 -9 3.90 4.50 2 -5 9 0.60 4.00 2 -5 9 4.70 4.60 2 -5 9 5.00 2.80 2 -5 9 12.20 4.70 -3 5 -9 1037.50 56.19 -3 5 -9 973.20 56.09 -3 5 -9 1094.39 56.39 -3 5 -9 1095.29 52.69 3 -5 9 921.21 54.69 3 -5 9 1080.19 52.09 3 -5 9 1029.10 55.29 3 -5 9 1049.79 55.29 -4 5 -9 340.17 22.00 -4 5 -9 315.07 18.70 -4 5 -9 365.56 23.10 -4 5 -9 302.67 21.80 4 -5 9 324.27 21.40 4 -5 9 334.27 20.80 4 -5 9 295.37 20.20 -5 5 -9 222.38 16.10 -5 5 -9 221.98 13.90 -5 5 -9 192.28 15.80 -5 5 -9 211.08 17.00 5 -5 9 223.98 13.80 5 -5 9 210.08 14.60 5 -5 9 234.98 16.50 5 -5 9 205.98 14.30 -6 5 -9 14.70 4.90 -6 5 -9 22.20 6.00 -6 5 -9 30.80 7.20 -6 5 -9 22.40 4.50 6 -5 9 24.00 4.20 6 -5 9 19.00 5.90 6 -5 9 18.20 4.10 -7 5 -9 125.49 13.10 -7 5 -9 121.29 10.10 -7 5 -9 101.49 9.80 -7 5 -9 113.69 10.70 7 -5 9 128.39 7.30 -8 5 -9 184.08 16.00 -8 5 -9 183.58 13.10 -8 5 -9 170.28 16.30 -8 5 -9 181.98 13.70 -8 5 -9 202.88 12.60 -9 5 -9 466.45 23.20 -9 5 -9 444.36 26.40 -9 5 -9 424.06 23.70 -9 5 -9 497.85 29.70 -9 5 -9 372.06 27.80 -10 5 -9 235.78 19.60 -10 5 -9 207.38 16.60 -10 5 -9 245.88 20.50 -11 5 -9 2.90 4.80 -11 5 -9 0.20 6.50 -11 5 -9 -3.30 5.50 -11 5 -9 -5.90 5.40 -12 5 -9 98.19 14.00 -12 5 -9 77.59 13.60 -12 5 -9 88.29 12.80 -13 5 -9 59.89 11.80 -13 5 -9 61.59 11.40 -13 5 -9 65.09 13.80 -13 5 -9 76.39 11.30 -14 5 -9 -6.60 8.00 -14 5 -9 -6.70 5.30 -14 5 -9 -5.40 5.60 -14 5 -9 18.20 8.80 13 4 -9 18.80 9.20 13 4 -9 7.30 9.10 13 4 -9 5.10 9.20 13 4 -9 9.00 7.70 -13 -4 9 -15.20 8.90 -13 -4 9 31.70 12.60 -13 -4 9 14.90 9.60 12 4 -9 233.98 21.20 12 4 -9 272.57 27.10 12 4 -9 236.48 24.70 -12 -4 9 277.17 27.60 -12 -4 9 251.27 26.80 -12 -4 9 266.07 23.30 -12 -4 9 265.97 27.20 11 4 -9 8.70 6.50 11 4 -9 13.30 8.60 11 4 -9 4.30 8.70 11 4 -9 4.30 8.80 -11 -4 9 -9.60 5.90 -11 -4 9 3.30 9.20 -11 -4 9 -0.10 6.80 -11 -4 9 -20.80 6.70 10 4 -9 27.90 10.50 10 4 -9 41.40 11.70 10 4 -9 9.20 7.90 10 4 -9 25.10 8.50 -10 -4 9 23.00 9.10 -10 -4 9 8.60 10.40 -10 -4 9 22.90 10.40 9 4 -9 21.10 9.60 9 4 -9 18.60 9.60 9 4 -9 22.20 10.40 -9 -4 9 25.20 9.40 -9 -4 9 39.90 12.80 -9 -4 9 32.10 9.10 -9 -4 9 37.00 10.60 8 4 -9 44.20 10.20 8 4 -9 50.19 11.40 8 4 -9 36.70 10.70 8 4 -9 39.80 9.00 -8 -4 9 47.20 10.00 -8 -4 9 65.09 14.00 -8 -4 9 47.20 14.30 -8 -4 9 47.10 10.80 7 4 -9 -0.80 6.70 7 4 -9 -1.50 6.00 7 4 -9 1.90 5.70 7 4 -9 0.40 5.10 -7 -4 9 1.90 7.10 -7 -4 9 6.80 6.30 -7 -4 9 9.40 6.70 -7 -4 9 13.20 7.40 6 4 -9 5.00 5.20 6 4 -9 -2.90 5.30 6 4 -9 7.70 7.30 6 4 -9 2.00 5.40 -6 -4 9 -1.10 4.50 -6 -4 9 -1.80 7.00 -6 -4 9 9.80 6.30 -6 -4 9 3.50 5.50 5 4 -9 26.60 9.10 5 4 -9 42.40 10.30 5 4 -9 44.80 8.80 5 4 -9 41.30 8.60 -5 -4 9 49.80 10.60 -5 -4 9 45.60 11.60 -5 -4 9 56.79 9.80 -5 -4 9 32.80 8.00 4 4 -9 105.99 14.90 4 4 -9 90.39 14.30 4 4 -9 112.29 12.00 4 4 -9 95.49 12.10 -4 -4 9 107.09 14.60 -4 -4 9 117.29 11.80 -4 -4 9 109.89 14.90 -4 -4 9 93.99 12.00 3 4 -9 99.29 11.60 3 4 -9 103.49 14.00 3 4 -9 97.09 13.80 3 4 -9 94.79 11.50 -3 -4 9 102.89 10.60 -3 -4 9 87.89 11.80 -3 -4 9 110.39 14.30 -3 -4 9 77.69 12.70 2 4 -9 19.70 6.80 2 4 -9 23.80 6.20 2 4 -9 23.00 5.70 2 4 -9 23.40 7.50 -2 -4 9 14.70 5.90 -2 -4 9 24.50 7.90 -2 -4 9 19.30 7.50 -2 -4 9 21.50 5.20 1 4 -9 4.70 5.50 1 4 -9 1.60 4.60 1 4 -9 -3.00 4.70 1 4 -9 -0.10 2.90 -1 -4 9 4.30 3.00 -1 -4 9 -6.50 4.30 -1 -4 9 -8.40 3.80 -1 -4 9 -0.50 3.40 0 4 -9 12.60 5.40 0 4 -9 21.90 4.50 0 4 -9 14.00 5.20 0 4 -9 12.10 5.10 0 -4 9 13.40 3.50 0 -4 9 15.70 6.30 0 -4 9 18.90 5.40 0 -4 9 18.20 6.30 -1 4 -9 359.36 23.90 -1 4 -9 362.56 21.10 -1 4 -9 352.96 24.60 -1 4 -9 410.16 25.30 1 -4 9 353.06 24.40 1 -4 9 392.96 20.40 1 -4 9 363.16 24.40 1 -4 9 367.26 23.60 -2 4 -9 6.20 2.70 -2 4 -9 2.00 3.10 -2 4 -9 2.40 3.30 -2 4 -9 2.30 4.60 2 -4 9 -4.10 2.10 2 -4 9 -1.20 3.80 2 -4 9 1.60 3.90 2 -4 9 5.20 2.30 -3 4 -9 102.29 10.90 -3 4 -9 84.89 11.00 -3 4 -9 97.19 10.70 -3 4 -9 96.39 7.50 3 -4 9 120.19 10.30 3 -4 9 110.79 10.30 3 -4 9 96.39 7.10 3 -4 9 107.99 10.40 -4 4 -9 357.46 22.60 -4 4 -9 292.77 21.50 -4 4 -9 344.47 22.30 -4 4 -9 378.96 22.20 4 -4 9 318.67 20.60 4 -4 9 320.17 18.20 4 -4 9 335.87 21.40 4 -4 9 337.97 20.60 -5 4 -9 120.79 10.90 -5 4 -9 124.49 8.70 -5 4 -9 120.99 12.00 -5 4 -9 112.29 11.10 5 -4 9 115.89 9.80 5 -4 9 122.49 9.40 5 -4 9 112.49 10.90 -6 4 -9 773.02 41.30 -6 4 -9 752.72 44.50 -6 4 -9 781.62 43.20 6 -4 9 817.02 41.20 6 -4 9 843.82 44.00 6 -4 9 857.11 40.80 -7 4 -9 79.29 9.70 -7 4 -9 77.49 10.80 -7 4 -9 80.39 7.90 -7 4 -9 88.69 7.90 -7 4 -9 69.39 8.60 7 -4 9 87.69 5.30 -8 4 -9 357.96 24.00 -8 4 -9 326.37 20.50 -8 4 -9 366.86 19.80 -8 4 -9 375.06 23.60 -8 4 -9 355.56 21.30 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8.50 12.80 -9 -10 10 -1.40 6.90 -9 -10 10 10.50 9.50 8 10 -10 -0.10 7.50 8 10 -10 -13.70 8.40 8 10 -10 6.70 8.00 8 10 -10 5.70 7.40 -8 -10 10 6.50 8.40 -8 -10 10 9.30 9.40 -8 -10 10 -3.10 8.50 -8 -10 10 -4.00 6.80 7 10 -10 7.40 6.50 7 10 -10 2.30 7.60 7 10 -10 -15.10 6.10 7 10 -10 2.90 10.60 -7 -10 10 -5.80 5.50 -7 -10 10 8.80 7.90 -7 -10 10 5.60 7.70 -7 -10 10 6.20 11.10 6 10 -10 -8.50 4.50 6 10 -10 -11.70 7.80 6 10 -10 2.10 10.00 6 10 -10 -1.70 7.00 -6 -10 10 -0.90 9.80 -6 -10 10 1.30 6.50 -6 -10 10 5.40 9.00 -6 -10 10 -2.30 6.50 5 10 -10 24.10 9.10 5 10 -10 22.50 8.70 5 10 -10 39.60 11.60 5 10 -10 17.60 12.20 -5 -10 10 45.90 10.50 -5 -10 10 38.10 9.90 -5 -10 10 9.60 7.80 -5 -10 10 26.00 11.70 4 10 -10 148.99 18.40 4 10 -10 175.78 22.60 4 10 -10 142.79 18.40 4 10 -10 174.48 22.60 -4 -10 10 146.99 21.80 -4 -10 10 150.68 17.50 -4 -10 10 142.59 20.80 -4 -10 10 177.18 17.00 3 10 -10 30.00 8.90 3 10 -10 30.90 9.60 3 10 -10 41.80 12.70 3 10 -10 13.90 10.30 -3 -10 10 37.00 9.00 -3 -10 10 9.00 7.50 -3 -10 10 15.60 8.50 2 10 -10 66.29 13.90 2 10 -10 72.19 13.00 2 10 -10 53.49 13.20 -2 -10 10 63.29 11.60 -2 -10 10 47.60 11.50 -2 -10 10 50.29 12.50 -2 -10 10 75.49 11.20 1 10 -10 24.20 7.70 1 10 -10 15.80 8.80 1 10 -10 7.50 7.10 1 10 -10 8.60 7.20 -1 -10 10 12.70 8.60 -1 -10 10 20.00 9.20 -1 -10 10 10.70 7.40 -1 -10 10 7.40 5.90 0 10 -10 181.88 18.50 0 10 -10 190.88 17.60 0 10 -10 197.88 23.70 0 10 -10 185.58 20.00 0 -10 10 199.28 18.20 0 -10 10 175.38 15.40 0 -10 10 184.28 19.20 0 -10 10 183.98 19.10 -1 10 -10 -1.90 7.70 -1 10 -10 7.00 6.30 -1 10 -10 -0.80 4.90 -1 10 -10 -0.40 6.40 1 -10 10 0.70 6.00 1 -10 10 11.70 7.40 1 -10 10 -0.80 4.60 -2 10 -10 8.30 7.50 -2 10 -10 29.40 10.30 -2 10 -10 35.50 8.00 -2 10 -10 16.10 8.00 2 -10 10 20.30 8.60 2 -10 10 33.00 8.70 2 -10 10 28.10 6.70 2 -10 10 43.90 9.50 -3 10 -10 72.79 12.90 -3 10 -10 85.09 14.00 -3 10 -10 75.89 13.80 -3 10 -10 70.99 10.70 3 -10 10 70.49 12.50 3 -10 10 72.19 9.80 3 -10 10 69.59 11.90 3 -10 10 77.29 12.00 -4 10 -10 9.60 7.40 -4 10 -10 14.30 8.60 -4 10 -10 20.10 8.30 -4 10 -10 17.00 6.20 4 -10 10 21.10 6.80 4 -10 10 30.10 7.00 4 -10 10 25.00 7.50 4 -10 10 10.70 6.90 -5 10 -10 31.70 8.70 -5 10 -10 33.10 7.60 -5 10 -10 28.00 9.30 -5 10 -10 1.90 7.40 5 -10 10 18.10 7.10 5 -10 10 28.80 7.00 5 -10 10 31.40 7.50 -6 10 -10 181.38 17.30 -6 10 -10 123.79 16.30 -6 10 -10 139.29 18.40 -6 10 -10 162.88 15.20 6 -10 10 170.88 13.80 6 -10 10 150.68 14.60 6 -10 10 164.38 14.80 -7 10 -10 12.40 7.20 -7 10 -10 10.60 6.30 -7 10 -10 14.50 6.30 -7 10 -10 23.00 8.20 7 -10 10 10.00 6.40 7 -10 10 4.60 3.90 7 -10 10 12.30 5.20 -8 10 -10 4.40 5.20 -8 10 -10 1.10 6.50 -8 10 -10 -0.20 5.00 -8 10 -10 0.00 5.20 8 -10 10 3.50 3.00 -9 10 -10 -0.70 5.50 -9 10 -10 3.20 4.60 -9 10 -10 5.40 5.20 -9 10 -10 5.30 7.10 -10 10 -10 3.00 7.20 -10 10 -10 15.00 5.80 -10 10 -10 -0.50 3.90 -11 10 -10 -13.20 7.50 -11 10 -10 -3.00 2.30 -11 10 -10 -3.80 5.00 -11 10 -10 5.50 3.50 10 9 -10 -6.10 6.00 10 9 -10 5.60 12.70 10 9 -10 -9.40 5.80 10 9 -10 -12.90 9.40 -10 -9 10 7.20 12.40 -10 -9 10 6.70 9.80 -10 -9 10 -10.20 10.60 -10 -9 10 -8.80 7.00 9 9 -10 217.28 29.20 9 9 -10 271.57 26.80 9 9 -10 277.47 27.00 9 9 -10 279.97 23.10 -9 -9 10 266.87 23.70 -9 -9 10 245.18 30.70 -9 -9 10 235.88 29.80 -9 -9 10 257.47 25.20 8 9 -10 2.90 6.50 8 9 -10 4.20 7.80 8 9 -10 -0.70 6.40 8 9 -10 10.80 11.00 -8 -9 10 11.00 8.60 -8 -9 10 -11.20 8.00 -8 -9 10 -8.40 6.70 -8 -9 10 -10.70 6.90 7 9 -10 55.99 14.80 7 9 -10 53.39 11.20 7 9 -10 26.60 12.90 7 9 -10 45.90 11.90 -7 -9 10 59.29 12.90 -7 -9 10 47.50 11.10 -7 -9 10 47.90 12.80 -7 -9 10 52.69 14.60 6 9 -10 47.60 11.10 6 9 -10 -2.40 9.50 6 9 -10 33.90 9.50 6 9 -10 55.69 14.40 -6 -9 10 33.00 9.50 -6 -9 10 41.00 10.20 -6 -9 10 20.80 11.10 -6 -9 10 32.50 12.10 5 9 -10 207.28 25.80 5 9 -10 202.88 19.40 5 9 -10 179.78 24.40 5 9 -10 209.68 20.30 -5 -9 10 206.58 19.10 -5 -9 10 204.48 19.30 -5 -9 10 206.08 22.10 -5 -9 10 189.38 20.90 4 9 -10 12.20 7.10 4 9 -10 4.70 6.60 4 9 -10 2.50 6.00 4 9 -10 -6.20 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10.60 2 6 22 20.70 4.90 2 6 22 37.50 11.60 2 6 22 21.80 5.70 -3 -6 -22 -4.00 11.10 -3 -6 -22 -3.50 7.00 -3 -6 -22 11.40 8.20 3 6 22 0.20 3.40 3 6 22 19.70 9.80 3 6 22 9.10 10.00 3 6 22 16.90 9.00 -4 -6 -22 24.00 11.00 -4 -6 -22 1.40 10.20 -4 -6 -22 17.20 7.90 4 6 22 8.60 11.00 4 6 22 7.00 2.80 4 6 22 4.60 7.60 4 6 22 6.90 2.60 4 6 22 -3.20 6.50 -5 -6 -22 -13.70 8.70 -5 -6 -22 -15.10 7.50 -5 -6 -22 -6.10 6.00 5 6 22 -5.70 6.90 5 6 22 -9.80 9.40 5 6 22 8.20 8.40 -6 -6 -22 16.40 10.60 -6 -6 -22 -10.10 8.80 -6 -6 -22 -1.20 6.00 6 6 22 -7.90 8.70 6 6 22 -13.00 6.50 6 6 22 10.60 8.40 0 -7 -22 -3.60 9.40 0 -7 -22 0.70 8.30 0 7 22 26.00 13.80 0 7 22 22.90 9.10 0 7 22 27.90 6.80 -1 -7 -22 25.40 16.70 -1 -7 -22 -5.70 11.90 -1 -7 -22 36.00 11.80 1 7 22 29.50 12.40 1 7 22 20.00 6.20 1 7 22 12.00 13.80 1 7 22 36.30 12.80 1 7 22 26.70 7.70 -2 -7 -22 -16.70 6.70 -2 -7 -22 29.00 11.90 -2 -7 -22 4.10 9.20 2 7 22 12.10 10.20 2 7 22 -4.30 4.10 2 7 22 4.60 5.30 2 7 22 0.30 12.30 2 7 22 -1.20 8.30 -3 -7 -22 11.00 8.00 -3 -7 -22 11.70 13.00 -3 -7 -22 4.30 7.30 3 7 22 2.00 8.90 3 7 22 20.70 5.90 3 7 22 8.00 4.60 3 7 22 10.70 10.10 3 7 22 1.40 11.40 -4 -7 -22 16.70 11.30 -4 -7 -22 25.40 9.20 -4 -7 -22 21.10 11.30 4 7 22 29.70 11.50 4 7 22 13.70 8.90 4 7 22 25.50 5.40 4 7 22 27.40 5.70 4 7 22 13.90 10.10 -5 -7 -22 13.10 11.70 -5 -7 -22 9.90 8.00 -5 -7 -22 18.50 6.60 5 7 22 2.20 11.90 5 7 22 4.80 3.80 5 7 22 3.20 7.80 5 7 22 3.60 8.90 -1 2 -23 13.90 13.50 -1 2 -23 5.10 11.50 -1 2 -23 22.70 11.40 1 -2 23 -3.00 6.90 1 -2 23 22.60 12.40 -2 2 -23 79.29 16.00 -2 2 -23 70.79 17.70 -2 2 -23 86.99 17.80 2 -2 23 69.49 14.90 2 -2 23 107.39 19.90 2 -2 23 77.99 15.60 -3 2 -23 27.10 12.80 -3 2 -23 27.20 11.70 3 -2 23 -3.50 10.90 3 -2 23 3.80 9.20 -4 2 -23 5.80 10.30 -4 2 -23 38.10 13.10 4 -2 23 20.00 8.80 4 -2 23 26.80 10.70 0 1 -23 147.19 23.70 0 1 -23 173.98 23.10 0 1 -23 142.29 20.90 0 -1 23 148.69 22.20 0 -1 23 170.88 24.90 0 -1 23 176.18 23.10 -1 1 -23 -2.90 9.00 -1 1 -23 2.90 12.00 -1 1 -23 -2.20 8.10 1 -1 23 15.10 8.60 1 -1 23 11.80 9.40 1 -1 23 6.10 11.20 -2 1 -23 2.80 13.10 -2 1 -23 -4.50 9.90 2 -1 23 14.60 9.80 2 -1 23 16.30 8.60 2 -1 23 24.40 10.00 -3 1 -23 30.10 12.30 -3 1 -23 20.60 12.60 -3 1 -23 12.70 10.10 3 -1 23 14.40 11.50 3 -1 23 20.20 10.50 3 -1 23 11.40 9.40 -4 1 -23 -4.70 8.90 -4 1 -23 11.10 11.00 -4 1 -23 -5.00 8.40 4 -1 23 7.10 10.00 4 -1 23 27.50 10.00 -5 1 -23 7.20 9.60 -5 1 -23 8.80 10.10 -5 1 -23 -1.20 8.10 5 -1 23 17.20 8.50 5 -1 23 0.10 8.00 0 0 -23 42.80 16.50 0 0 -23 36.40 11.60 0 0 -23 67.09 15.80 0 0 23 64.19 15.80 0 0 23 41.30 16.20 0 0 23 36.30 15.80 -1 0 -23 116.59 21.30 -1 0 -23 125.49 20.20 1 0 23 92.99 17.80 1 0 23 98.89 17.00 1 0 23 76.29 17.30 -2 0 -23 11.50 12.70 -2 0 -23 5.60 8.60 -2 0 -23 6.80 10.20 2 0 23 2.60 8.70 2 0 23 -3.40 12.00 2 0 23 7.50 9.60 -3 0 -23 -11.60 10.50 -3 0 -23 14.80 9.00 -3 0 -23 -1.20 8.70 3 0 23 -10.00 8.80 3 0 23 -0.50 9.10 3 0 23 -2.50 7.60 -4 0 -23 -3.00 9.50 -4 0 -23 7.50 9.50 -4 0 -23 -13.60 7.40 4 0 23 1.10 7.80 4 0 23 -11.30 7.40 4 0 23 2.00 9.10 -5 0 -23 51.39 12.50 -5 0 -23 34.70 12.50 -5 0 -23 18.30 12.60 5 0 23 31.10 10.60 -6 0 -23 -1.60 8.70 -6 0 -23 13.30 10.20 -6 0 -23 7.60 9.80 6 0 23 -17.20 7.80 6 0 23 4.50 6.90 6 0 23 21.10 10.20 1 -1 -23 19.90 11.30 1 -1 -23 26.30 12.50 1 -1 -23 25.40 12.00 -1 1 23 25.50 5.40 -1 1 23 27.90 4.50 -1 1 23 13.00 14.70 -1 1 23 43.20 13.50 -1 1 23 51.39 15.70 0 -1 -23 7.60 11.40 0 -1 -23 -8.60 5.50 0 -1 -23 -2.30 7.60 0 1 23 -2.60 1.90 0 1 23 8.50 12.20 0 1 23 2.80 7.20 0 1 23 5.40 9.30 -1 -1 -23 7.70 9.00 -1 -1 -23 2.30 7.80 -1 -1 -23 4.90 8.40 1 1 23 -2.60 8.80 1 1 23 8.10 10.20 1 1 23 10.10 10.00 -2 -1 -23 46.50 16.60 -2 -1 -23 45.20 12.90 -2 -1 -23 48.30 12.60 2 1 23 65.19 14.90 2 1 23 46.50 16.50 2 1 23 51.39 14.00 -3 -1 -23 7.60 9.00 -3 -1 -23 29.40 13.40 -3 -1 -23 4.30 10.60 3 1 23 3.50 8.00 3 1 23 13.30 9.00 3 1 23 -4.60 8.00 -4 -1 -23 14.50 9.10 -4 -1 -23 24.00 12.90 -4 -1 -23 6.20 9.10 4 1 23 -6.60 9.30 4 1 23 11.00 9.50 -5 -1 -23 9.90 8.90 -5 -1 -23 -19.60 8.60 -5 -1 -23 1.00 9.00 5 1 23 9.90 9.80 5 1 23 -6.60 8.30 -6 -1 -23 19.60 9.50 -6 -1 -23 23.90 12.00 -6 -1 -23 11.70 7.90 6 1 23 4.40 8.30 6 1 23 0.70 8.10 1 -2 -23 2.30 7.80 1 -2 -23 23.40 15.50 1 -2 -23 -5.30 7.80 -1 2 23 5.40 3.60 -1 2 23 18.00 13.80 -1 2 23 14.10 5.30 -1 2 23 8.10 7.00 0 -2 -23 20.10 11.10 0 -2 -23 -6.80 7.60 0 -2 -23 9.90 13.60 0 2 23 12.30 3.90 0 2 23 -4.00 8.00 0 2 23 9.60 8.90 0 2 23 -0.90 9.40 0 2 23 13.70 3.30 -1 -2 -23 6.80 11.80 -1 -2 -23 7.10 10.10 -1 -2 -23 15.30 9.90 1 2 23 19.20 10.20 1 2 23 -2.90 6.00 1 2 23 7.20 8.40 -2 -2 -23 -5.50 8.60 -2 -2 -23 4.60 10.80 -2 -2 -23 31.70 12.40 2 2 23 28.10 10.90 2 2 23 19.20 8.70 2 2 23 21.70 13.60 -3 -2 -23 10.70 12.40 -3 -2 -23 0.50 8.80 -3 -2 -23 1.50 7.30 3 2 23 -1.90 10.70 3 2 23 1.80 8.50 -4 -2 -23 137.29 23.50 -4 -2 -23 130.39 18.20 -4 -2 -23 161.98 21.50 4 2 23 149.79 22.40 4 2 23 148.89 19.20 4 2 23 124.19 18.30 -5 -2 -23 70.19 17.10 -5 -2 -23 91.89 17.10 -5 -2 -23 67.89 13.30 5 2 23 65.79 15.50 5 2 23 49.70 13.00 -6 -2 -23 2.10 9.20 -6 -2 -23 4.60 7.70 -6 -2 -23 -2.90 9.50 6 2 23 4.70 7.80 6 2 23 7.10 8.70 0 -3 -23 7.80 10.20 0 -3 -23 -13.90 10.80 0 3 23 -0.40 6.00 0 3 23 1.50 2.90 0 3 23 10.70 9.70 0 3 23 -0.60 8.50 -1 -3 -23 19.40 9.50 -1 -3 -23 4.90 9.60 -1 -3 -23 9.20 10.20 1 3 23 -0.90 11.40 1 3 23 12.90 8.90 1 3 23 9.20 8.80 -2 -3 -23 12.20 10.50 -2 -3 -23 38.40 10.70 -2 -3 -23 7.40 12.60 2 3 23 11.90 9.30 2 3 23 2.50 10.90 -3 -3 -23 -21.40 9.90 -3 -3 -23 -7.00 8.50 -3 -3 -23 -0.90 6.90 3 3 23 5.50 13.20 3 3 23 -9.80 8.00 3 3 23 12.70 9.30 -4 -3 -23 12.60 9.30 -4 -3 -23 6.30 9.40 -4 -3 -23 15.90 11.20 4 3 23 -3.40 8.00 4 3 23 -0.20 10.70 4 3 23 10.30 9.60 -5 -3 -23 123.59 18.80 -5 -3 -23 71.59 16.20 -5 -3 -23 124.09 17.70 5 3 23 120.79 16.80 5 3 23 92.99 18.50 5 3 23 94.69 17.00 -6 -3 -23 -3.30 8.80 -6 -3 -23 -1.70 7.60 -6 -3 -23 27.60 8.70 6 3 23 1.20 7.00 6 3 23 7.50 10.00 6 3 23 -3.80 7.50 0 -4 -23 14.00 9.40 0 -4 -23 29.10 13.20 0 4 23 1.70 9.40 0 4 23 31.80 15.20 0 4 23 -1.30 4.30 -1 -4 -23 21.40 10.10 -1 -4 -23 8.70 13.40 -1 -4 -23 32.30 11.10 1 4 23 40.10 11.90 1 4 23 41.60 15.80 1 4 23 30.60 4.80 -2 -4 -23 3.70 9.70 -2 -4 -23 19.00 9.90 -2 -4 -23 29.10 12.50 2 4 23 15.90 8.50 2 4 23 6.50 9.20 2 4 23 44.60 15.00 -3 -4 -23 34.50 10.50 -3 -4 -23 42.90 15.80 -3 -4 -23 24.70 11.90 3 4 23 18.20 8.30 3 4 23 58.39 13.40 3 4 23 34.90 12.00 -4 -4 -23 17.70 9.20 -4 -4 -23 35.60 15.00 -4 -4 -23 13.10 10.60 4 4 23 20.30 10.40 4 4 23 39.00 11.50 4 4 23 8.50 11.10 -5 -4 -23 14.40 8.20 -5 -4 -23 3.00 8.00 -5 -4 -23 5.80 12.20 5 4 23 6.80 9.00 5 4 23 -6.70 6.10 5 4 23 15.60 9.50 -1 -5 -23 5.50 9.10 -1 -5 -23 -15.60 10.90 -1 -5 -23 -10.80 4.90 1 5 23 -1.50 3.20 1 5 23 -9.80 3.60 1 5 23 -16.60 7.90 1 5 23 3.00 9.60 1 5 23 -2.60 8.20 -2 -5 -23 53.59 16.60 -2 -5 -23 50.09 13.00 -2 -5 -23 60.79 12.90 2 5 23 55.79 14.80 2 5 23 63.99 14.50 2 5 23 42.50 5.40 2 5 23 61.49 6.20 2 5 23 81.89 15.30 -3 -5 -23 -5.10 10.70 -3 -5 -23 -9.90 6.40 -3 -5 -23 16.00 10.00 3 5 23 -19.20 10.20 3 5 23 8.90 9.20 3 5 23 -7.10 8.00 -4 -5 -23 74.09 15.70 -4 -5 -23 59.19 12.80 -4 -5 -23 60.99 15.30 4 5 23 71.79 13.60 4 5 23 63.09 14.40 4 5 23 41.80 15.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 38298 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Cu1 Cu 0.22787(9) 0.59477(7) 0.62909(5) 0.0899(3) Uani 1 1 d D U . . . N1 N 0.6090(3) 0.1192(3) 0.1274(2) 0.0452(10) Uani 1 1 d . . . . . Cu2 Cu 0.56688(4) 0.06598(4) 0.24240(3) 0.03311(16) Uani 1 1 d . . . . . N2 N 0.5402(3) 0.1922(3) 0.1213(2) 0.0453(10) Uani 1 1 d . . . . . Cu3 Cu 1.25098(4) 0.22692(4) -0.01392(3) 0.03388(16) Uani 1 1 d . . . . . N3 N 0.3228(4) 0.5028(3) 0.5780(2) 0.0620(14) Uani 1 1 d . . . . . Cu4 Cu 0.53261(4) 0.03121(4) 0.37625(3) 0.03047(15) Uani 1 1 d . . . . . N4 N 0.3378(4) 0.5207(3) 0.5065(2) 0.0633(15) Uani 1 1 d . . . . . Cu5 Cu 1.12031(4) 0.36920(4) -0.00536(3) 0.02898(15) Uani 1 1 d . . . . . N5 N 0.9304(5) 0.3964(4) -0.3619(3) 0.0797(19) Uani 1 1 d . . . . . O5 O 1.1413(3) 0.3548(3) 0.08852(18) 0.0534(10) Uani 1 1 d . . . . . N6 N 0.8675(5) 0.4751(5) -0.3605(3) 0.084(2) Uani 1 1 d . . . . . N12 N 1.3715(4) 0.1230(4) -0.0364(3) 0.0641(14) Uani 1 1 d . . . . . N7 N -0.0269(3) -0.1172(4) 0.4473(3) 0.0589(13) Uani 1 1 d . . . . . N8 N -0.0441(3) -0.1375(4) 0.5178(3) 0.0588(13) Uani 1 1 d . . . . . O8 O 0.6877(2) 0.2431(2) 0.08329(19) 0.0441(8) Uani 1 1 d . . . . . N9 N -0.2329(8) 0.7050(8) 0.4848(6) 0.140(4) Uani 1 1 d . . . . . O9 O 0.1069(2) -0.0911(3) 0.48725(18) 0.0475(9) Uani 1 1 d . . . . . N10 N 0.1890(6) 0.5927(5) 0.7286(3) 0.096(2) Uani 1 1 d D . . . . C3 C 0.1561(6) 0.5968(5) 0.7799(3) 0.076(2) Uani 1 1 d D . . . . C2 C 0.1121(7) 0.5970(7) 0.8539(3) 0.105(3) Uani 1 1 d D . . . . H2D H 0.1520 0.6321 0.8763 0.127 Uiso 1 1 calc R U . . . H2E H 0.1095 0.5348 0.8741 0.127 Uiso 1 1 calc R U . . . H2F H 0.0470 0.6243 0.8582 0.127 Uiso 1 1 calc R U . . . N15 N 0.1081(5) 0.5935(6) 0.5868(4) 0.120(3) Uani 1 1 d D U . . . C201 C 0.0579(5) 0.6030(6) 0.5516(4) 0.092(2) Uani 1 1 d D U . . . C200 C -0.0317(6) 0.6221(8) 0.5176(5) 0.121(3) Uani 1 1 d D U . . . H20B H -0.0140 0.6144 0.4702 0.181 Uiso 1 1 calc R U . . . H20C H -0.0817 0.5798 0.5374 0.181 Uiso 1 1 calc R U . . . H20D H -0.0561 0.6842 0.5238 0.181 Uiso 1 1 calc R U . . . N17 N 0.8638(19) 0.1855(11) 0.8890(15) 0.371(15) Uiso 1 1 d D . . . . C205 C 0.8498(14) 0.2536(11) 0.9046(13) 0.268(11) Uiso 1 1 d D . . . . C203 C 0.8489(8) 0.3541(8) 0.9189(5) 0.120(4) Uani 1 1 d D . . . . H20A H 0.9103 0.3673 0.9316 0.179 Uiso 1 1 calc R U . . . H20E H 0.7963 0.3661 0.9552 0.179 Uiso 1 1 calc R U . . . H20F H 0.8395 0.3925 0.8791 0.179 Uiso 1 1 calc R U . . . O10 O 0.3981(3) 0.0245(3) 0.35818(18) 0.0534(10) Uani 1 1 d . . . . . N11 N 0.2909(5) 0.7103(4) 0.5795(4) 0.0797(18) Uani 1 1 d . . . . . C1 C 0.3729(8) 0.8103(7) 0.4785(5) 0.110(3) Uani 1 1 d . . . . . H1AB H 0.3372 0.8683 0.4750 0.131 Uiso 1 1 calc R U . . . H1B H 0.3735 0.7792 0.4383 0.131 Uiso 1 1 calc R U . . . H1C H 0.4391 0.8209 0.4835 0.131 Uiso 1 1 calc R U . . . C4 C 0.3276(5) 0.7554(5) 0.5348(4) 0.0698(18) Uani 1 1 d . . . . . C5 C -0.2769(7) 0.8747(8) 0.4943(6) 0.115(3) Uani 1 1 d . . . . . H5B H -0.3142 0.8964 0.4596 0.173 Uiso 1 1 calc R U . . . H5C H -0.2177 0.9084 0.4885 0.173 Uiso 1 1 calc R U . . . H5D H -0.3152 0.8838 0.5378 0.173 Uiso 1 1 calc R U . . . C6 C -0.2532(6) 0.7807(9) 0.4897(5) 0.087(3) Uani 1 1 d . . . . . C7 C 1.5398(6) 0.0548(7) -0.0950(5) 0.101(3) Uani 1 1 d . . . . . H7A H 1.5436 0.0614 -0.1433 0.151 Uiso 1 1 calc R U . . . H7B H 1.5461 -0.0094 -0.0802 0.151 Uiso 1 1 calc R U . . . H7C H 1.5919 0.0875 -0.0828 0.151 Uiso 1 1 calc R U . . . C8 C 0.5996(3) 0.5200(3) 0.0663(2) 0.0351(10) Uani 1 1 d . . . . . C9 C 0.9683(3) 0.1250(3) 0.0606(2) 0.0349(10) Uani 1 1 d . . . . . C10 C 0.8727(4) 0.1629(3) 0.0691(2) 0.0372(11) Uani 1 1 d . . . . . H10A H 0.8621 0.2254 0.0574 0.045 Uiso 1 1 calc R U . . . C11 C 0.1729(3) -0.1041(4) 0.6816(3) 0.0389(11) Uani 1 1 d . . . . . C12 C 1.0505(4) 0.1867(3) 0.0322(2) 0.0369(11) Uani 1 1 d . . . . . C13 C 0.1476(3) -0.0974(3) 0.6177(3) 0.0395(11) Uani 1 1 d . . . . . H13A H 0.1906 -0.0709 0.5812 0.047 Uiso 1 1 calc R U . . . C14 C 0.0357(4) -0.1211(4) 0.5390(3) 0.0448(12) Uani 1 1 d . . . . . C15 C 1.2128(3) 0.3133(3) 0.1839(3) 0.0379(11) Uani 1 1 d . . . . . C16 C 0.6275(3) 0.4280(3) 0.0702(2) 0.0367(11) Uani 1 1 d . . . . . H16A H 0.6937 0.4106 0.0609 0.044 Uiso 1 1 calc R U . . . C17 C 0.2691(3) -0.0013(3) 0.3017(3) 0.0392(11) Uani 1 1 d . . . . . C18 C 0.5949(4) -0.2228(3) 0.2888(2) 0.0381(11) Uani 1 1 d . . . . . C19 C 1.1355(4) 0.2728(3) -0.1976(2) 0.0379(11) Uani 1 1 d . . . . . C20 C 0.2131(4) -0.0297(4) 0.3628(3) 0.0417(11) Uani 1 1 d . . . . . H20G H 0.2392 -0.0290 0.4023 0.050 Uiso 1 1 calc R U . . . C21 C 0.4206(4) 0.4291(4) 0.4132(3) 0.0444(12) Uani 1 1 d . . . . . C22 C 0.5012(4) 0.5460(4) 0.0817(3) 0.0428(12) Uani 1 1 d . . . . . H22A H 0.4821 0.6082 0.0807 0.051 Uiso 1 1 calc R U . . . C23 C 0.7932(4) 0.1085(3) 0.0949(2) 0.0377(11) Uani 1 1 d . . . . . C24 C 0.4571(4) 0.3410(3) 0.4011(2) 0.0395(11) Uani 1 1 d . . . . . H24A H 0.4638 0.2982 0.4373 0.047 Uiso 1 1 calc R U . . . C25 C 0.5896(3) 0.2642(4) 0.0968(2) 0.0388(11) Uani 1 1 d . . . . . C26 C 0.0591(4) -0.1294(4) 0.6072(3) 0.0435(12) Uani 1 1 d . . . . . C27 C 0.8094(4) 0.0145(3) 0.1110(3) 0.0459(13) Uani 1 1 d . . . . . H27A H 0.7565 -0.0232 0.1268 0.055 Uiso 1 1 calc R U . . . C28 C 0.2722(3) -0.0753(3) 0.6886(3) 0.0380(11) Uani 1 1 d . . . . . C29 C 0.7344(4) 0.7495(4) -0.2217(3) 0.0435(12) Uani 1 1 d . . . . . H29A H 0.7007 0.7998 -0.2019 0.052 Uiso 1 1 calc R U . . . C30 C 0.4839(4) 0.3157(3) 0.3356(3) 0.0386(11) Uani 1 1 d . . . . . C31 C 0.3671(4) 0.4252(3) 0.5905(3) 0.0444(12) Uani 1 1 d . . . . . C32 C 0.5573(3) 0.3601(4) 0.0879(2) 0.0376(11) Uani 1 1 d . . . . . C33 C 0.5790(3) -0.1205(3) 0.2934(2) 0.0369(11) Uani 1 1 d . . . . . C34 C 0.1183(4) -0.0594(4) 0.3663(3) 0.0458(12) Uani 1 1 d . . . . . C35 C 0.3731(3) 0.0248(3) 0.3010(3) 0.0372(11) Uani 1 1 d . . . . . C36 C 0.9826(4) 0.0320(3) 0.0783(3) 0.0420(12) Uani 1 1 d . . . . . H36A H 1.0458 0.0058 0.0733 0.050 Uiso 1 1 calc R U . . . C37 C 1.1603(3) 0.2833(3) -0.1295(2) 0.0361(11) Uani 1 1 d . . . . . C38 C 1.0730(4) 0.3378(4) -0.2241(3) 0.0435(12) Uani 1 1 d . . . . . H38A H 1.0492 0.3879 -0.1997 0.052 Uiso 1 1 calc R U . . . C39 C 0.8359(4) 0.6122(4) -0.2142(3) 0.0425(12) Uani 1 1 d . . . . . H39A H 0.8725 0.5709 -0.1896 0.051 Uiso 1 1 calc R U . . . C40 C 0.6949(4) 0.1515(3) 0.1030(2) 0.0387(11) Uani 1 1 d . . . . . C41 C 0.3954(4) 0.2630(4) 0.7720(3) 0.0437(12) Uani 1 1 d . . . . . H41A H 0.4024 0.2273 0.8116 0.052 Uiso 1 1 calc R U . . . C42 C 0.3964(4) 0.2781(3) 0.6526(2) 0.0397(11) Uani 1 1 d . . . . . H42A H 0.4048 0.2516 0.6115 0.048 Uiso 1 1 calc R U . . . C43 C 0.0625(4) -0.0907(4) 0.4317(3) 0.0454(12) Uani 1 1 d . . . . . C44 C 1.1711(4) 0.1979(4) -0.2342(3) 0.0426(12) Uani 1 1 d . . . . . H44A H 1.2116 0.1527 -0.2165 0.051 Uiso 1 1 calc R U . . . C45 C 0.6781(3) 0.5902(3) 0.0460(2) 0.0370(11) Uani 1 1 d . . . . . C46 C 0.5144(3) 0.2167(3) 0.3253(3) 0.0387(11) Uani 1 1 d . . . . . C47 C 1.2059(3) 0.3043(3) 0.1118(3) 0.0380(11) Uani 1 1 d . . . . . C48 C 0.3753(5) 0.3568(4) 0.7729(3) 0.0535(14) Uani 1 1 d . . . . . H48A H 0.3692 0.3838 0.8136 0.064 Uiso 1 1 calc R U . . . C49 C 0.4583(4) 0.3865(4) 0.1012(3) 0.0451(12) Uani 1 1 d . . . . . H49A H 0.4109 0.3420 0.1119 0.054 Uiso 1 1 calc R U . . . C50 C 0.4090(5) 0.4931(4) 0.3589(3) 0.0531(14) Uani 1 1 d . . . . . H50A H 0.3825 0.5520 0.3666 0.064 Uiso 1 1 calc R U . . . C51 C 0.9029(4) -0.0222(3) 0.1036(3) 0.0489(13) Uani 1 1 d . . . . . H51A H 0.9133 -0.0845 0.1157 0.059 Uiso 1 1 calc R U . . . C52 C 0.3888(4) 0.4517(3) 0.4829(3) 0.0469(13) Uani 1 1 d . . . . . C53 C 0.1081(4) -0.1415(4) 0.7364(3) 0.0540(14) Uani 1 1 d . . . . . H53A H 0.1240 -0.1455 0.7797 0.065 Uiso 1 1 calc R U . . . C54 C 0.3755(4) 0.3714(3) 0.6540(3) 0.0411(11) Uani 1 1 d . . . . . C55 C 0.2296(4) -0.0019(4) 0.2429(3) 0.0525(14) Uani 1 1 d . . . . . H55A H 0.2667 0.0171 0.2014 0.063 Uiso 1 1 calc R U . . . C56 C 0.4745(4) 0.3796(4) 0.2818(3) 0.0483(13) Uani 1 1 d . . . . . H56A H 0.4931 0.3635 0.2376 0.058 Uiso 1 1 calc R U . . . C57 C 0.4309(4) 0.4789(4) 0.0986(3) 0.0479(13) Uani 1 1 d . . . . . H57A H 0.3649 0.4966 0.1082 0.058 Uiso 1 1 calc R U . . . C58 C 0.8310(4) 0.5980(4) -0.2808(3) 0.0469(13) Uani 1 1 d . . . . . C59 C 0.0799(4) -0.0601(5) 0.3074(3) 0.0610(16) Uani 1 1 d . . . . . H59A H 0.0168 -0.0803 0.3088 0.073 Uiso 1 1 calc R U . . . C60 C 1.1455(4) 0.1912(4) -0.2977(3) 0.0491(13) Uani 1 1 d . . . . . H60A H 1.1712 0.1423 -0.3227 0.059 Uiso 1 1 calc R U . . . C61 C 0.7325(4) 0.7368(4) -0.2884(3) 0.0503(13) Uani 1 1 d . . . . . H61A H 0.6987 0.7800 -0.3136 0.060 Uiso 1 1 calc R U . . . C62 C 0.7789(4) 0.6622(4) -0.3185(3) 0.0510(14) Uani 1 1 d . . . . . H62A H 0.7759 0.6542 -0.3635 0.061 Uiso 1 1 calc R U . . . C63 C 1.0450(4) 0.3299(4) -0.2864(3) 0.0474(13) Uani 1 1 d . . . . . C64 C 1.0836(4) 0.2548(4) -0.3236(3) 0.0534(14) Uani 1 1 d . . . . . H64A H 1.0668 0.2488 -0.3657 0.064 Uiso 1 1 calc R U . . . C65 C 0.4371(5) 0.4682(4) 0.2941(3) 0.0563(15) Uani 1 1 d . . . . . H65A H 0.4310 0.5112 0.2579 0.068 Uiso 1 1 calc R U . . . C66 C 0.3641(4) 0.4111(4) 0.7151(3) 0.0500(13) Uani 1 1 d . . . . . H66A H 0.3490 0.4739 0.7170 0.060 Uiso 1 1 calc R U . . . C67 C 0.1362(5) -0.0304(5) 0.2461(3) 0.0658(18) Uani 1 1 d . . . . . H67A H 0.1098 -0.0299 0.2066 0.079 Uiso 1 1 calc R U . . . C68 C 0.0189(5) -0.1729(5) 0.7259(3) 0.0691(19) Uani 1 1 d . . . . . H68A H -0.0247 -0.1985 0.7623 0.083 Uiso 1 1 calc R U . . . C69 C 0.9749(5) 0.3962(4) -0.3105(3) 0.0553(15) Uani 1 1 d . . . . . C70 C 0.8788(5) 0.5158(4) -0.3083(3) 0.0562(15) Uani 1 1 d . . . . . C71 C -0.0054(4) -0.1664(5) 0.6624(3) 0.0599(16) Uani 1 1 d . . . . . H71A H -0.0655 -0.1870 0.6562 0.072 Uiso 1 1 calc R U . . . C72 C 1.4425(6) 0.0938(5) -0.0620(4) 0.0702(18) Uani 1 1 d . . . . . O11 O 0.4124(3) 0.3893(2) 0.53285(18) 0.0457(9) Uani 1 1 d . . . . . O12 O 0.2970(3) -0.0836(3) 0.74583(18) 0.0473(9) Uani 1 1 d . . . . . O13 O 1.1368(2) 0.1520(2) 0.02456(18) 0.0422(8) Uani 1 1 d . . . . . O14 O 1.2153(3) 0.2228(2) -0.10478(17) 0.0409(8) Uani 1 1 d . . . . . O15 O 0.4267(2) 0.0452(3) 0.24537(18) 0.0435(8) Uani 1 1 d . . . . . O16 O 0.5908(3) -0.0690(2) 0.23998(17) 0.0430(8) Uani 1 1 d . . . . . O17 O 1.0275(3) 0.2701(2) 0.0177(2) 0.0510(10) Uani 1 1 d . . . . . O18 O 0.5350(3) 0.1940(2) 0.26567(18) 0.0471(9) Uani 1 1 d . . . . . O19 O 1.1234(3) 0.3546(2) -0.10133(18) 0.0482(9) Uani 1 1 d . . . . . O20 O 0.6545(2) 0.6738(2) 0.04791(19) 0.0430(8) Uani 1 1 d . . . . . O21 O 0.5131(3) 0.1639(2) 0.37772(18) 0.0502(9) Uani 1 1 d . . . . . O22 O 0.5555(3) -0.0954(2) 0.35221(18) 0.0534(10) Uani 1 1 d . . . . . O23 O 0.7636(2) 0.5563(2) 0.0284(2) 0.0497(9) Uani 1 1 d . . . . . O24 O 1.2637(3) 0.2482(2) 0.07946(18) 0.0439(8) Uani 1 1 d . . . . . O25 O 0.3262(2) -0.0456(3) 0.63424(18) 0.0519(10) Uani 1 1 d . . . . . O26 O 0.9448(3) 0.4687(3) -0.27405(18) 0.0502(9) Uani 1 1 d . . . . . Cl2 Cl 1.0000 0.5000 0.0000 0.0474(4) Uani 1 2 d S . P . . Cl1 Cl 0.5000 0.0000 0.5000 0.0546(5) Uani 1 2 d S . P . . C102 C 0.2910(15) 0.6891(11) 0.2406(10) 0.167(7) Uani 1 1 d . . . . . N16 N 0.2770(14) 0.6247(14) 0.2127(9) 0.224(7) Uani 1 1 d . . . . . C100 C 0.3058(19) 0.7519(13) 0.2798(14) 0.269(12) Uani 1 1 d . . . . . H10B H 0.3138 0.8105 0.2539 0.404 Uiso 1 1 calc R U . . . H10C H 0.2505 0.7561 0.3155 0.404 Uiso 1 1 calc R U . . . H10D H 0.3639 0.7354 0.2988 0.404 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 Cu1 0.1184(8) 0.0747(6) 0.0627(5) -0.0025(4) 0.0160(5) 0.0205(5) N1 0.041(2) 0.043(2) 0.050(3) 0.016(2) -0.006(2) -0.0131(19) Cu2 0.0328(3) 0.0363(3) 0.0282(3) 0.0013(2) -0.0004(2) -0.0045(2) N2 0.037(2) 0.048(3) 0.048(3) 0.015(2) -0.0083(19) -0.014(2) Cu3 0.0305(3) 0.0295(3) 0.0392(3) -0.0005(2) -0.0007(2) 0.0007(2) N3 0.095(4) 0.039(3) 0.045(3) -0.002(2) 0.003(3) 0.017(3) Cu4 0.0281(3) 0.0338(3) 0.0279(3) -0.0001(2) -0.0003(2) -0.0044(2) N4 0.097(4) 0.042(3) 0.043(3) 0.002(2) 0.001(3) 0.021(3) Cu5 0.0269(3) 0.0261(3) 0.0321(3) 0.0003(2) -0.0006(2) -0.0023(2) N5 0.104(5) 0.085(4) 0.060(4) -0.030(3) -0.039(3) 0.032(4) O5 0.060(2) 0.062(2) 0.037(2) -0.0032(17) -0.0129(18) 0.021(2) N6 0.110(5) 0.092(4) 0.064(4) -0.031(3) -0.050(4) 0.036(4) N12 0.060(3) 0.055(3) 0.073(4) -0.007(3) -0.005(3) 0.020(3) N7 0.039(3) 0.086(4) 0.053(3) -0.010(3) -0.003(2) -0.025(2) N8 0.039(3) 0.084(4) 0.054(3) -0.007(3) -0.004(2) -0.023(2) O8 0.0366(18) 0.0378(19) 0.053(2) 0.0085(16) 0.0028(16) -0.0109(15) N9 0.122(8) 0.119(8) 0.182(11) -0.001(8) -0.035(7) -0.031(7) O9 0.0329(18) 0.064(2) 0.047(2) -0.0073(18) -0.0060(16) -0.0169(17) N10 0.118(6) 0.081(5) 0.069(4) 0.000(3) 0.024(4) 0.033(4) C3 0.085(5) 0.069(5) 0.061(4) 0.002(4) 0.021(4) 0.015(4) C2 0.118(7) 0.130(8) 0.057(5) -0.013(5) 0.015(5) 0.008(6) N15 0.116(5) 0.121(7) 0.108(6) 0.025(5) -0.009(4) 0.026(5) C201 0.098(3) 0.088(3) 0.090(3) -0.0203(19) -0.0072(18) -0.0070(19) C200 0.114(7) 0.114(8) 0.124(8) 0.013(6) -0.015(5) 0.038(6) C203 0.107(7) 0.157(10) 0.096(7) 0.007(7) -0.026(6) -0.012(7) O10 0.0337(19) 0.090(3) 0.037(2) -0.0015(19) -0.0049(15) -0.0169(19) N11 0.094(5) 0.047(3) 0.094(5) -0.006(3) -0.007(4) 0.008(3) C1 0.107(7) 0.110(7) 0.110(7) 0.030(6) -0.021(6) -0.040(6) C4 0.069(4) 0.050(4) 0.091(5) -0.006(4) -0.016(4) -0.002(3) C5 0.071(6) 0.127(9) 0.146(10) -0.021(7) -0.013(6) 0.015(6) C6 0.059(5) 0.121(8) 0.081(5) 0.006(6) -0.012(4) -0.030(5) C7 0.067(5) 0.125(8) 0.102(7) -0.024(6) 0.004(5) 0.027(5) C8 0.031(2) 0.045(3) 0.028(2) 0.000(2) -0.0007(19) -0.009(2) C9 0.038(3) 0.034(2) 0.032(2) -0.0017(19) -0.001(2) -0.006(2) C10 0.043(3) 0.028(2) 0.038(3) 0.004(2) -0.002(2) -0.010(2) C11 0.029(2) 0.045(3) 0.041(3) 0.000(2) 0.000(2) -0.005(2) C12 0.039(3) 0.034(3) 0.036(3) 0.000(2) -0.002(2) -0.005(2) C13 0.029(2) 0.044(3) 0.042(3) -0.001(2) 0.006(2) -0.006(2) C14 0.034(3) 0.050(3) 0.050(3) -0.008(2) -0.001(2) -0.013(2) C15 0.031(2) 0.041(3) 0.041(3) 0.001(2) -0.004(2) -0.005(2) C16 0.026(2) 0.046(3) 0.037(3) 0.004(2) -0.0048(19) -0.008(2) C17 0.032(2) 0.040(3) 0.046(3) -0.006(2) -0.004(2) -0.006(2) C18 0.037(3) 0.040(3) 0.036(3) -0.006(2) 0.001(2) -0.005(2) C19 0.040(3) 0.038(3) 0.035(3) -0.007(2) -0.001(2) -0.005(2) C20 0.035(3) 0.047(3) 0.045(3) -0.006(2) -0.009(2) -0.007(2) C21 0.054(3) 0.037(3) 0.041(3) -0.003(2) -0.004(2) 0.000(2) C22 0.038(3) 0.050(3) 0.039(3) 0.001(2) -0.002(2) -0.005(2) C23 0.040(3) 0.036(3) 0.035(3) 0.002(2) -0.001(2) -0.010(2) C24 0.048(3) 0.033(3) 0.035(3) 0.003(2) -0.006(2) 0.000(2) C25 0.032(2) 0.047(3) 0.036(3) 0.007(2) -0.005(2) -0.013(2) C26 0.032(3) 0.046(3) 0.051(3) -0.001(2) -0.004(2) -0.007(2) C27 0.051(3) 0.035(3) 0.049(3) 0.001(2) 0.003(2) -0.017(2) C28 0.033(2) 0.040(3) 0.040(3) -0.003(2) -0.002(2) -0.005(2) C29 0.038(3) 0.043(3) 0.049(3) 0.005(2) -0.011(2) 0.000(2) C30 0.036(3) 0.038(3) 0.041(3) -0.002(2) -0.007(2) -0.003(2) C31 0.054(3) 0.035(3) 0.043(3) -0.008(2) -0.003(2) 0.004(2) C32 0.032(2) 0.048(3) 0.032(2) 0.008(2) -0.0063(19) -0.012(2) C33 0.035(2) 0.039(3) 0.035(3) 0.000(2) -0.002(2) -0.004(2) C34 0.036(3) 0.054(3) 0.049(3) -0.012(3) -0.006(2) -0.009(2) C35 0.033(2) 0.034(2) 0.044(3) -0.006(2) -0.001(2) -0.003(2) C36 0.049(3) 0.031(2) 0.043(3) 0.000(2) 0.001(2) -0.005(2) C37 0.037(3) 0.031(2) 0.039(3) -0.003(2) 0.001(2) -0.005(2) C38 0.054(3) 0.041(3) 0.037(3) -0.008(2) -0.009(2) 0.001(2) C39 0.039(3) 0.048(3) 0.039(3) 0.004(2) -0.009(2) 0.001(2) C40 0.044(3) 0.037(3) 0.034(3) 0.010(2) -0.005(2) -0.014(2) C41 0.048(3) 0.047(3) 0.035(3) -0.001(2) -0.003(2) -0.008(2) C42 0.044(3) 0.040(3) 0.033(3) -0.007(2) 0.000(2) -0.004(2) C43 0.035(3) 0.051(3) 0.053(3) -0.012(3) -0.008(2) -0.009(2) C44 0.042(3) 0.037(3) 0.046(3) -0.007(2) 0.001(2) -0.006(2) C45 0.035(3) 0.044(3) 0.032(2) 0.001(2) -0.003(2) -0.010(2) C46 0.035(3) 0.037(3) 0.044(3) -0.003(2) -0.006(2) -0.004(2) C47 0.033(2) 0.039(3) 0.041(3) 0.003(2) -0.004(2) -0.008(2) C48 0.070(4) 0.052(3) 0.037(3) -0.012(2) 0.001(3) -0.010(3) C49 0.034(3) 0.051(3) 0.049(3) 0.011(2) -0.006(2) -0.014(2) C50 0.069(4) 0.038(3) 0.049(3) 0.005(2) -0.006(3) 0.004(3) C51 0.059(3) 0.026(2) 0.056(3) 0.004(2) 0.006(3) -0.006(2) C52 0.063(3) 0.033(3) 0.042(3) 0.001(2) -0.004(3) 0.002(2) C53 0.038(3) 0.075(4) 0.046(3) 0.008(3) -0.002(2) -0.018(3) C54 0.048(3) 0.034(3) 0.039(3) -0.005(2) -0.002(2) -0.003(2) C55 0.044(3) 0.072(4) 0.042(3) -0.005(3) -0.006(2) -0.011(3) C56 0.056(3) 0.043(3) 0.043(3) 0.004(2) -0.004(2) -0.001(2) C57 0.030(3) 0.061(4) 0.049(3) 0.004(3) 0.000(2) -0.004(2) C58 0.043(3) 0.056(3) 0.043(3) -0.002(2) -0.013(2) 0.000(2) C59 0.041(3) 0.084(5) 0.064(4) -0.015(3) -0.016(3) -0.020(3) C60 0.053(3) 0.048(3) 0.046(3) -0.018(3) -0.001(3) 0.000(3) C61 0.047(3) 0.053(3) 0.053(3) 0.011(3) -0.020(3) 0.000(3) C62 0.048(3) 0.067(4) 0.040(3) 0.001(3) -0.017(2) 0.005(3) C63 0.056(3) 0.048(3) 0.040(3) -0.011(2) -0.009(2) 0.001(3) C64 0.061(4) 0.057(3) 0.046(3) -0.018(3) -0.012(3) -0.002(3) C65 0.077(4) 0.043(3) 0.047(3) 0.009(3) -0.011(3) 0.000(3) C66 0.063(4) 0.037(3) 0.048(3) -0.009(2) -0.001(3) -0.002(2) C67 0.057(4) 0.100(5) 0.046(3) -0.008(3) -0.017(3) -0.025(4) C68 0.046(3) 0.097(5) 0.059(4) 0.011(4) 0.003(3) -0.029(3) C69 0.069(4) 0.060(4) 0.041(3) -0.016(3) -0.014(3) 0.005(3) C70 0.065(4) 0.065(4) 0.043(3) -0.007(3) -0.022(3) 0.010(3) C71 0.035(3) 0.081(4) 0.064(4) -0.002(3) -0.004(3) -0.024(3) C72 0.073(5) 0.064(4) 0.071(4) -0.004(3) -0.012(4) 0.020(4) O11 0.061(2) 0.0341(18) 0.040(2) -0.0030(15) -0.0048(17) 0.0053(16) O12 0.0350(18) 0.069(3) 0.037(2) -0.0008(17) -0.0014(15) -0.0128(17) O13 0.0375(19) 0.0327(18) 0.053(2) 0.0021(15) 0.0004(16) -0.0045(15) O14 0.045(2) 0.0352(18) 0.0420(19) -0.0050(15) -0.0059(16) 0.0013(15) O15 0.0354(18) 0.054(2) 0.040(2) -0.0004(16) -0.0047(15) -0.0052(16) O16 0.051(2) 0.0401(19) 0.0342(19) 0.0020(15) 0.0011(15) -0.0004(16) O17 0.0355(19) 0.0311(19) 0.080(3) 0.0108(18) 0.0018(18) -0.0060(15) O18 0.063(2) 0.040(2) 0.036(2) -0.0030(15) -0.0031(17) -0.0018(17) O19 0.063(2) 0.043(2) 0.040(2) -0.0106(16) -0.0150(17) 0.0130(18) O20 0.0367(18) 0.0355(19) 0.054(2) -0.0014(16) 0.0009(16) -0.0056(15) O21 0.078(3) 0.0339(19) 0.036(2) -0.0014(15) -0.0045(18) 0.0041(18) O22 0.087(3) 0.0348(19) 0.034(2) -0.0036(15) 0.0029(19) -0.0027(19) O23 0.0317(19) 0.0371(19) 0.076(3) -0.0023(18) 0.0046(17) -0.0074(15) O24 0.0417(19) 0.045(2) 0.044(2) -0.0018(16) -0.0082(16) 0.0042(16) O25 0.0310(18) 0.081(3) 0.041(2) 0.0105(19) -0.0030(16) -0.0141(18) O26 0.057(2) 0.056(2) 0.040(2) -0.0104(17) -0.0160(17) 0.0102(18) Cl2 0.0452(10) 0.0375(9) 0.0536(11) 0.0016(8) 0.0010(8) 0.0141(8) Cl1 0.0590(12) 0.0744(13) 0.0260(9) 0.0047(8) 0.0019(8) -0.0045(10) C102 0.217(17) 0.100(10) 0.198(17) -0.041(10) -0.076(13) 0.052(11) N16 0.259(19) 0.216(18) 0.207(16) -0.026(14) -0.087(14) 0.069(15) C100 0.31(3) 0.143(15) 0.37(3) -0.103(19) -0.07(2) 0.015(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 N10 Cu1 N15 109.2(3) . . ? N10 Cu1 N11 117.8(3) . . ? N15 Cu1 N11 100.4(3) . . ? N10 Cu1 N3 126.0(2) . . ? N15 Cu1 N3 103.7(3) . . ? N11 Cu1 N3 96.0(2) . . ? C40 N1 N2 106.8(4) . . ? C40 N1 Cu2 121.6(3) . . ? N2 N1 Cu2 102.0(3) . . ? O15 Cu2 O12 171.47(15) . 2_656 ? O15 Cu2 O18 90.26(16) . . ? O12 Cu2 O18 88.38(16) 2_656 . ? O15 Cu2 O16 87.87(15) . . ? O12 Cu2 O16 91.69(16) 2_656 . ? O18 Cu2 O16 167.79(14) . . ? O15 Cu2 N1 99.31(15) . . ? O12 Cu2 N1 89.11(15) 2_656 . ? O18 Cu2 N1 89.89(15) . . ? O16 Cu2 N1 102.32(15) . . ? O15 Cu2 Cu4 86.50(10) . . ? O12 Cu2 Cu4 84.97(10) 2_656 . ? O18 Cu2 Cu4 82.56(10) . . ? O16 Cu2 Cu4 85.28(10) . . ? N1 Cu2 Cu4 170.52(11) . . ? C25 N2 N1 106.5(4) . . ? O24 Cu3 O13 87.55(15) . . ? O24 Cu3 O14 168.58(14) . . ? O13 Cu3 O14 89.15(15) . . ? O24 Cu3 O20 89.39(15) . 2_765 ? O13 Cu3 O20 167.19(14) . 2_765 ? O14 Cu3 O20 91.43(15) . 2_765 ? O24 Cu3 N12 99.99(18) . . ? O13 Cu3 N12 103.61(18) . . ? O14 Cu3 N12 91.40(18) . . ? O20 Cu3 N12 89.17(18) 2_765 . ? O24 Cu3 Cu5 85.51(10) . . ? O13 Cu3 Cu5 84.49(10) . . ? O14 Cu3 Cu5 83.29(10) . . ? O20 Cu3 Cu5 82.87(10) 2_765 . ? N12 Cu3 Cu5 170.30(15) . . ? C31 N3 N4 106.7(4) . . ? C31 N3 Cu1 138.5(4) . . ? N4 N3 Cu1 114.3(3) . . ? O21 Cu4 O22 166.68(15) . . ? O21 Cu4 O25 89.43(18) . 2_656 ? O22 Cu4 O25 89.80(19) . 2_656 ? O21 Cu4 O10 88.92(18) . . ? O22 Cu4 O10 88.01(19) . . ? O25 Cu4 O10 163.29(15) 2_656 . ? O21 Cu4 Cl1 94.94(11) . . ? O22 Cu4 Cl1 98.33(11) . . ? O25 Cu4 Cl1 97.81(11) 2_656 . ? O10 Cu4 Cl1 98.90(11) . . ? O21 Cu4 Cu2 84.72(11) . . ? O22 Cu4 Cu2 82.00(11) . . ? O25 Cu4 Cu2 82.45(11) 2_656 . ? O10 Cu4 Cu2 80.84(11) . . ? Cl1 Cu4 Cu2 179.58(3) . . ? C52 N4 N3 105.9(4) . . ? O23 Cu5 O17 166.15(15) 2_765 . ? O23 Cu5 O5 89.33(18) 2_765 . ? O17 Cu5 O5 87.59(18) . . ? O23 Cu5 O19 89.81(17) 2_765 . ? O17 Cu5 O19 89.58(18) . . ? O5 Cu5 O19 164.54(15) . . ? O23 Cu5 Cl2 96.02(11) 2_765 . ? O17 Cu5 Cl2 97.81(11) . . ? O5 Cu5 Cl2 100.17(11) . . ? O19 Cu5 Cl2 95.27(10) . . ? O23 Cu5 Cu3 83.96(11) 2_765 . ? O17 Cu5 Cu3 82.22(11) . . ? O5 Cu5 Cu3 81.02(11) . . ? O19 Cu5 Cu3 83.54(10) . . ? Cl2 Cu5 Cu3 178.81(3) . . ? C69 N5 N6 106.7(5) . . ? C47 O5 Cu5 126.5(3) . . ? C70 N6 N5 106.4(5) . . ? C72 N12 Cu3 157.4(6) . . ? C43 N7 N8 106.3(4) . . ? C14 N8 N7 106.7(4) . . ? C40 O8 C25 104.1(4) . . ? C14 O9 C43 103.3(4) . . ? C3 N10 Cu1 169.8(8) . . ? N10 C3 C2 176.5(9) . . ? C3 C2 H2D 109.5 . . ? C3 C2 H2E 109.5 . . ? H2D C2 H2E 109.5 . . ? C3 C2 H2F 109.5 . . ? H2D C2 H2F 109.5 . . ? H2E C2 H2F 109.5 . . ? C201 N15 Cu1 162.7(8) . . ? N15 C201 C200 165.4(8) . . ? C201 C200 H20B 109.5 . . ? C201 C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? C201 C200 H20D 109.5 . . ? H20B C200 H20D 109.5 . . ? H20C C200 H20D 109.5 . . ? N17 C205 C203 169.2(15) . . ? C205 C203 H20A 109.5 . . ? C205 C203 H20E 109.5 . . ? H20A C203 H20E 109.5 . . ? C205 C203 H20F 109.5 . . ? H20A C203 H20F 109.5 . . ? H20E C203 H20F 109.5 . . ? C35 O10 Cu4 126.2(3) . . ? C4 N11 Cu1 156.6(6) . . ? C4 C1 H1AB 109.5 . . ? C4 C1 H1B 109.5 . . ? H1AB C1 H1B 109.5 . . ? C4 C1 H1C 109.5 . . ? H1AB C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N11 C4 C1 178.9(9) . . ? C6 C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C6 C5 H5D 109.5 . . ? H5B C5 H5D 109.5 . . ? H5C C5 H5D 109.5 . . ? N9 C6 C5 178.6(13) . . ? C72 C7 H7A 109.5 . . ? C72 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C72 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C16 C8 C22 119.7(4) . . ? C16 C8 C45 118.6(4) . . ? C22 C8 C45 121.7(5) . . ? C36 C9 C10 118.8(4) . . ? C36 C9 C12 122.8(4) . . ? C10 C9 C12 118.3(4) . . ? C23 C10 C9 120.8(4) . . ? C23 C10 H10A 119.6 . . ? C9 C10 H10A 119.6 . . ? C13 C11 C53 119.7(5) . . ? C13 C11 C28 118.3(4) . . ? C53 C11 C28 121.8(5) . . ? O17 C12 O13 125.4(4) . . ? O17 C12 C9 116.6(4) . . ? O13 C12 C9 118.0(4) . . ? C11 C13 C26 121.0(5) . . ? C11 C13 H13A 119.5 . . ? C26 C13 H13A 119.5 . . ? N8 C14 O9 111.8(5) . . ? N8 C14 C26 130.4(5) . . ? O9 C14 C26 117.8(4) . . ? C39 C15 C29 119.1(5) 2_765 2_765 ? C39 C15 C47 117.7(4) 2_765 . ? C29 C15 C47 123.2(5) 2_765 . ? C8 C16 C32 120.8(4) . . ? C8 C16 H16A 119.6 . . ? C32 C16 H16A 119.6 . . ? C20 C17 C55 119.3(5) . . ? C20 C17 C35 118.5(5) . . ? C55 C17 C35 122.2(5) . . ? C41 C18 C42 119.2(5) 2_656 2_656 ? C41 C18 C33 122.4(5) 2_656 . ? C42 C18 C33 118.3(4) 2_656 . ? C38 C19 C44 119.3(5) . . ? C38 C19 C37 118.9(4) . . ? C44 C19 C37 121.8(5) . . ? C17 C20 C34 121.2(5) . . ? C17 C20 H20G 119.4 . . ? C34 C20 H20G 119.4 . . ? C24 C21 C50 119.8(5) . . ? C24 C21 C52 119.0(5) . . ? C50 C21 C52 121.0(5) . . ? C8 C22 C57 119.9(5) . . ? C8 C22 H22A 120.1 . . ? C57 C22 H22A 120.1 . . ? C10 C23 C27 119.3(5) . . ? C10 C23 C40 118.6(4) . . ? C27 C23 C40 122.0(4) . . ? C21 C24 C30 120.7(5) . . ? C21 C24 H24A 119.7 . . ? C30 C24 H24A 119.7 . . ? N2 C25 O8 111.4(4) . . ? N2 C25 C32 130.1(5) . . ? O8 C25 C32 118.2(4) . . ? C71 C26 C13 118.8(5) . . ? C71 C26 C14 122.1(5) . . ? C13 C26 C14 119.0(5) . . ? C51 C27 C23 119.8(5) . . ? C51 C27 H27A 120.1 . . ? C23 C27 H27A 120.1 . . ? O12 C28 O25 125.2(4) . . ? O12 C28 C11 118.9(4) . . ? O25 C28 C11 115.9(4) . . ? C61 C29 C15 119.7(5) . 2_765 ? C61 C29 H29A 120.2 . . ? C15 C29 H29A 120.2 2_765 . ? C56 C30 C24 119.6(5) . . ? C56 C30 C46 121.7(5) . . ? C24 C30 C46 118.5(4) . . ? N3 C31 O11 111.6(5) . . ? N3 C31 C54 131.5(5) . . ? O11 C31 C54 116.9(4) . . ? C49 C32 C16 119.4(5) . . ? C49 C32 C25 121.2(4) . . ? C16 C32 C25 119.3(4) . . ? O16 C33 O22 126.2(5) . . ? O16 C33 C18 118.4(4) . . ? O22 C33 C18 115.3(4) . . ? C59 C34 C20 119.0(5) . . ? C59 C34 C43 121.6(5) . . ? C20 C34 C43 119.3(5) . . ? O15 C35 O10 125.7(4) . . ? O15 C35 C17 119.0(4) . . ? O10 C35 C17 115.3(4) . . ? C9 C36 C51 120.1(5) . . ? C9 C36 H36A 119.9 . . ? C51 C36 H36A 119.9 . . ? O14 C37 O19 125.4(5) . . ? O14 C37 C19 118.8(4) . . ? O19 C37 C19 115.8(4) . . ? C19 C38 C63 121.3(5) . . ? C19 C38 H38A 119.3 . . ? C63 C38 H38A 119.3 . . ? C15 C39 C58 120.9(5) 2_765 . ? C15 C39 H39A 119.5 2_765 . ? C58 C39 H39A 119.5 . . ? N1 C40 O8 111.0(4) . . ? N1 C40 C23 132.0(5) . . ? O8 C40 C23 116.9(4) . . ? C48 C41 C18 119.1(5) . 2_656 ? C48 C41 H41A 120.4 . . ? C18 C41 H41A 120.4 2_656 . ? C54 C42 C18 121.3(5) . 2_656 ? C54 C42 H42A 119.4 . . ? C18 C42 H42A 119.4 2_656 . ? N7 C43 O9 111.9(5) . . ? N7 C43 C34 130.0(5) . . ? O9 C43 C34 118.1(4) . . ? C19 C44 C60 119.5(5) . . ? C19 C44 H44A 120.2 . . ? C60 C44 H44A 120.2 . . ? O20 C45 O23 126.3(4) . . ? O20 C45 C8 119.0(4) . . ? O23 C45 C8 114.7(4) . . ? O21 C46 O18 126.1(5) . . ? O21 C46 C30 116.0(4) . . ? O18 C46 C30 117.9(4) . . ? O5 C47 O24 125.5(5) . . ? O5 C47 C15 115.7(4) . . ? O24 C47 C15 118.8(4) . . ? C66 C48 C41 121.7(5) . . ? C66 C48 H48A 119.2 . . ? C41 C48 H48A 119.2 . . ? C57 C49 C32 119.6(5) . . ? C57 C49 H49A 120.2 . . ? C32 C49 H49A 120.2 . . ? C65 C50 C21 119.3(5) . . ? C65 C50 H50A 120.4 . . ? C21 C50 H50A 120.4 . . ? C27 C51 C36 121.1(5) . . ? C27 C51 H51A 119.4 . . ? C36 C51 H51A 119.4 . . ? N4 C52 O11 112.2(5) . . ? N4 C52 C21 130.5(5) . . ? O11 C52 C21 117.3(4) . . ? C11 C53 C68 119.1(6) . . ? C11 C53 H53A 120.4 . . ? C68 C53 H53A 120.4 . . ? C42 C54 C66 119.3(5) . . ? C42 C54 C31 118.3(5) . . ? C66 C54 C31 122.4(5) . . ? C67 C55 C17 119.8(5) . . ? C67 C55 H55A 120.1 . . ? C17 C55 H55A 120.1 . . ? C30 C56 C65 119.6(5) . . ? C30 C56 H56A 120.2 . . ? C65 C56 H56A 120.2 . . ? C49 C57 C22 120.7(5) . . ? C49 C57 H57A 119.7 . . ? C22 C57 H57A 119.7 . . ? C39 C58 C62 119.4(5) . . ? C39 C58 C70 118.3(5) . . ? C62 C58 C70 122.2(5) . . ? C34 C59 C67 119.6(5) . . ? C34 C59 H59A 120.2 . . ? C67 C59 H59A 120.2 . . ? C64 C60 C44 121.2(5) . . ? C64 C60 H60A 119.4 . . ? C44 C60 H60A 119.4 . . ? C62 C61 C29 121.7(5) . . ? C62 C61 H61A 119.2 . . ? C29 C61 H61A 119.2 . . ? C61 C62 C58 119.1(5) . . ? C61 C62 H62A 120.5 . . ? C58 C62 H62A 120.5 . . ? C38 C63 C64 118.7(5) . . ? C38 C63 C69 119.7(5) . . ? C64 C63 C69 121.6(5) . . ? C60 C64 C63 119.9(5) . . ? C60 C64 H64A 120.1 . . ? C63 C64 H64A 120.1 . . ? C50 C65 C56 121.0(5) . . ? C50 C65 H65A 119.5 . . ? C56 C65 H65A 119.5 . . ? C48 C66 C54 119.4(5) . . ? C48 C66 H66A 120.3 . . ? C54 C66 H66A 120.3 . . ? C55 C67 C59 121.1(5) . . ? C55 C67 H67A 119.4 . . ? C59 C67 H67A 119.4 . . ? C71 C68 C53 120.7(6) . . ? C71 C68 H68A 119.6 . . ? C53 C68 H68A 119.6 . . ? N5 C69 O26 111.4(5) . . ? N5 C69 C63 130.2(5) . . ? O26 C69 C63 118.4(5) . . ? N6 C70 O26 111.3(5) . . ? N6 C70 C58 130.8(5) . . ? O26 C70 C58 117.8(5) . . ? C68 C71 C26 120.6(5) . . ? C68 C71 H71A 119.7 . . ? C26 C71 H71A 119.7 . . ? N12 C72 C7 178.4(9) . . ? C31 O11 C52 103.6(4) . . ? C28 O12 Cu2 121.5(3) . 2_656 ? C12 O13 Cu3 121.5(3) . . ? C37 O14 Cu3 122.8(3) . . ? C35 O15 Cu2 119.8(3) . . ? C33 O16 Cu2 120.4(3) . . ? C12 O17 Cu5 124.9(3) . . ? C46 O18 Cu2 123.6(3) . . ? C37 O19 Cu5 122.9(3) . . ? C45 O20 Cu3 122.6(3) . 2_765 ? C46 O21 Cu4 122.8(3) . . ? C33 O22 Cu4 125.9(3) . . ? C45 O23 Cu5 123.2(3) . 2_765 ? C47 O24 Cu3 120.2(3) . . ? C28 O25 Cu4 124.7(3) . 2_656 ? C69 O26 C70 104.2(4) . . ? Cu5 Cl2 Cu5 180.0 . 2_765 ? Cu4 Cl1 Cu4 180.0 2_656 . ? N16 C102 C100 171(2) . . ? C102 C100 H10B 109.5 . . ? C102 C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C102 C100 H10D 109.5 . . ? H10B C100 H10D 109.5 . . ? H10C C100 H10D 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 Cu1 N10 1.982(6) . ? Cu1 N15 1.990(6) . ? Cu1 N11 2.034(7) . ? Cu1 N3 2.045(5) . ? N1 C40 1.299(6) . ? N1 N2 1.403(6) . ? N1 Cu2 2.360(4) . ? Cu2 O15 1.967(3) . ? Cu2 O12 1.969(3) 2_656 ? Cu2 O18 1.972(4) . ? Cu2 O16 1.980(4) . ? Cu2 Cu4 2.6635(9) . ? N2 C25 1.294(6) . ? Cu3 O24 1.971(4) . ? Cu3 O13 1.972(3) . ? Cu3 O14 1.981(3) . ? Cu3 O20 1.994(3) 2_765 ? Cu3 N12 2.210(5) . ? Cu3 Cu5 2.6778(8) . ? N3 C31 1.284(7) . ? N3 N4 1.422(7) . ? Cu4 O21 1.938(4) . ? Cu4 O22 1.944(4) . ? Cu4 O25 1.948(3) 2_656 ? Cu4 O10 1.964(3) . ? Cu4 Cl1 2.4612(7) . ? N4 C52 1.277(7) . ? Cu5 O23 1.949(3) 2_765 ? Cu5 O17 1.950(3) . ? Cu5 O5 1.953(4) . ? Cu5 O19 1.956(4) . ? Cu5 Cl2 2.4631(6) . ? N5 C69 1.292(8) . ? N5 N6 1.403(8) . ? O5 C47 1.255(6) . ? N6 C70 1.287(8) . ? N12 C72 1.112(8) . ? N7 C43 1.292(7) . ? N7 N8 1.406(7) . ? N8 C14 1.290(7) . ? O8 C40 1.360(6) . ? O8 C25 1.363(6) . ? N9 C6 1.133(13) . ? O9 C14 1.363(6) . ? O9 C43 1.364(6) . ? N10 C3 1.062(7) . ? C3 C2 1.510(8) . ? C2 H2D 0.9600 . ? C2 H2E 0.9600 . ? C2 H2F 0.9600 . ? N15 C201 1.069(7) . ? C201 C200 1.518(8) . ? C200 H20B 0.9600 . ? C200 H20C 0.9600 . ? C200 H20D 0.9600 . ? N17 C205 1.066(7) . ? C205 C203 1.514(8) . ? C203 H20A 0.9600 . ? C203 H20E 0.9600 . ? C203 H20F 0.9600 . ? O10 C35 1.257(6) . ? N11 C4 1.129(9) . ? C1 C4 1.401(12) . ? C1 H1AB 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C5 C6 1.398(15) . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C5 H5D 0.9600 . ? C7 C72 1.503(10) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C16 1.374(7) . ? C8 C22 1.385(7) . ? C8 C45 1.509(6) . ? C9 C36 1.382(7) . ? C9 C10 1.396(7) . ? C9 C12 1.489(6) . ? C10 C23 1.387(7) . ? C10 H10A 0.9300 . ? C11 C13 1.385(7) . ? C11 C53 1.387(7) . ? C11 C28 1.488(7) . ? C12 O17 1.261(6) . ? C12 O13 1.263(6) . ? C13 C26 1.386(7) . ? C13 H13A 0.9300 . ? C14 C26 1.459(8) . ? C15 C39 1.380(7) 2_765 ? C15 C29 1.396(7) 2_765 ? C15 C47 1.490(7) . ? C16 C32 1.400(7) . ? C16 H16A 0.9300 . ? C17 C20 1.378(7) . ? C17 C55 1.387(7) . ? C17 C35 1.504(7) . ? C18 C41 1.386(7) 2_656 ? C18 C42 1.389(7) 2_656 ? C18 C33 1.503(7) . ? C19 C38 1.384(7) . ? C19 C44 1.392(7) . ? C19 C37 1.492(7) . ? C20 C34 1.389(7) . ? C20 H20G 0.9300 . ? C21 C24 1.382(7) . ? C21 C50 1.398(8) . ? C21 C52 1.459(7) . ? C22 C57 1.392(7) . ? C22 H22A 0.9300 . ? C23 C27 1.394(7) . ? C23 C40 1.459(7) . ? C24 C30 1.385(7) . ? C24 H24A 0.9300 . ? C25 C32 1.450(7) . ? C26 C71 1.386(8) . ? C27 C51 1.363(8) . ? C27 H27A 0.9300 . ? C28 O12 1.252(6) . ? C28 O25 1.270(6) . ? C29 C61 1.377(8) . ? C29 C15 1.396(7) 2_765 ? C29 H29A 0.9300 . ? C30 C56 1.383(7) . ? C30 C46 1.503(7) . ? C31 O11 1.357(6) . ? C31 C54 1.458(7) . ? C32 C49 1.391(7) . ? C33 O16 1.247(6) . ? C33 O22 1.256(6) . ? C34 C59 1.380(8) . ? C34 C43 1.456(8) . ? C35 O15 1.254(6) . ? C36 C51 1.386(7) . ? C36 H36A 0.9300 . ? C37 O14 1.260(6) . ? C37 O19 1.269(6) . ? C38 C63 1.390(7) . ? C38 H38A 0.9300 . ? C39 C15 1.380(7) 2_765 ? C39 C58 1.388(7) . ? C39 H39A 0.9300 . ? C41 C48 1.380(8) . ? C41 C18 1.386(7) 2_656 ? C41 H41A 0.9300 . ? C42 C54 1.377(7) . ? C42 C18 1.389(7) 2_656 ? C42 H42A 0.9300 . ? C44 C60 1.396(8) . ? C44 H44A 0.9300 . ? C45 O20 1.246(6) . ? C45 O23 1.263(6) . ? C46 O21 1.249(6) . ? C46 O18 1.255(6) . ? C47 O24 1.257(6) . ? C48 C66 1.374(8) . ? C48 H48A 0.9300 . ? C49 C57 1.378(8) . ? C49 H49A 0.9300 . ? C50 C65 1.371(8) . ? C50 H50A 0.9300 . ? C51 H51A 0.9300 . ? C52 O11 1.366(6) . ? C53 C68 1.393(8) . ? C53 H53A 0.9300 . ? C54 C66 1.387(7) . ? C55 C67 1.367(8) . ? C55 H55A 0.9300 . ? C56 C65 1.394(8) . ? C56 H56A 0.9300 . ? C57 H57A 0.9300 . ? C58 C62 1.402(8) . ? C58 C70 1.445(8) . ? C59 C67 1.388(9) . ? C59 H59A 0.9300 . ? C60 C64 1.359(8) . ? C60 H60A 0.9300 . ? C61 C62 1.369(8) . ? C61 H61A 0.9300 . ? C62 H62A 0.9300 . ? C63 C64 1.411(8) . ? C63 C69 1.447(8) . ? C64 H64A 0.9300 . ? C65 H65A 0.9300 . ? C66 H66A 0.9300 . ? C67 H67A 0.9300 . ? C68 C71 1.371(9) . ? C68 H68A 0.9300 . ? C69 O26 1.347(7) . ? C70 O26 1.360(7) . ? C71 H71A 0.9300 . ? O12 Cu2 1.969(3) 2_656 ? O20 Cu3 1.994(3) 2_765 ? O23 Cu5 1.949(3) 2_765 ? O25 Cu4 1.948(3) 2_656 ? Cl2 Cu5 2.4631(6) 2_765 ? Cl1 Cu4 2.4612(7) 2_656 ? C102 N16 1.17(2) . ? C102 C100 1.30(2) . ? C100 H10B 0.9600 . ? C100 H10C 0.9600 . ? C100 H10D 0.9600 . ?