#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/05/7050573.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_7050573
loop_
_publ_author_name
'Patra, Goutam Kumar'
'Goldberg, Israel'
_publ_section_title
;
 The synthesis and characterization of a series of bis-bidentate Schiff
 base ligands and their coordination complexes with silver(i),
 copper(i) and zinc(ii) d10 metal ionsElectronic supplementary
 information (ESI) available: Views of the crystal structures of
 ligands of 1, 2 and 3. See http://www.rsc.org/suppdata/nj/b3/b301632c/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1124
_journal_paper_doi               10.1039/b301632c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety
'2(C34 H24 N6), 2(Cu Cl O4), (C H2 Cl2), (C6 H14)'
_chemical_formula_sum            'C75 H64 Cl4 Cu2 N12 O8'
_chemical_formula_weight         1530.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6280(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8350(2)
_cell_length_b                   41.4820(7)
_cell_length_c                   13.3050(3)
_cell_measurement_reflns_used    6679
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.96
_cell_volume                     6629.7(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1125
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11469
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         11469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+41.3385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                6679
_reflns_number_total             11469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301632c.txt
_cod_data_source_block           Complex-2b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7703(5) 0.16602(13) 0.6590(4) 0.0269(13) Uani 1 1 d . . .
C2 C 0.8752(6) 0.17556(16) 0.7214(5) 0.0316(17) Uani 1 1 d . . .
C3 C 0.9654(6) 0.15751(18) 0.7184(6) 0.0399(19) Uani 1 1 d . . .
H3 H 0.9536 0.1391 0.6731 0.048 Uiso 1 1 calc R . .
C4 C 1.0721(7) 0.1664(2) 0.7813(7) 0.050(2) Uani 1 1 d . . .
H4 H 1.1338 0.1540 0.7799 0.060 Uiso 1 1 calc R . .
C5 C 1.0897(7) 0.1940(2) 0.8480(6) 0.052(2) Uani 1 1 d . . .
H5 H 1.1635 0.1998 0.8910 0.062 Uiso 1 1 calc R . .
C6 C 1.0043(7) 0.2119(2) 0.8516(6) 0.046(2) Uani 1 1 d . . .
H6 H 1.0178 0.2303 0.8970 0.055 Uiso 1 1 calc R . .
C7 C 0.8924(6) 0.20333(16) 0.7866(5) 0.0325(17) Uani 1 1 d . . .
C8 C 0.7999(6) 0.22169(16) 0.7853(5) 0.0366(18) Uani 1 1 d . . .
H8 H 0.8101 0.2409 0.8267 0.044 Uiso 1 1 calc R . .
C9 C 0.6954(6) 0.21187(16) 0.7242(5) 0.0315(17) Uani 1 1 d . . .
H9 H 0.6318 0.2237 0.7235 0.038 Uiso 1 1 calc R . .
C10 C 0.6845(6) 0.18376(16) 0.6623(5) 0.0267(15) Uani 1 1 d . . .
C11 C 0.5728(6) 0.17172(15) 0.5963(5) 0.0270(16) Uani 1 1 d . . .
H11 H 0.5079 0.1836 0.5914 0.032 Uiso 1 1 calc R . .
N12 N 0.5648(5) 0.14483(13) 0.5456(4) 0.0287(13) Uani 1 1 d . . .
N13 N 0.4515(5) 0.13863(13) 0.4859(4) 0.0304(14) Uani 1 1 d . . .
C14 C 0.4263(6) 0.11122(16) 0.4396(5) 0.0365(18) Uani 1 1 d . . .
C15 C 0.5049(7) 0.08315(17) 0.4466(6) 0.047(2) Uani 1 1 d . . .
N16 N 0.5485(6) 0.07568(14) 0.3757(5) 0.0482(19) Uani 1 1 d . . .
N17 N 0.5233(5) 0.09541(14) 0.2843(5) 0.0426(17) Uani 1 1 d . . .
C18 C 0.5564(7) 0.08151(18) 0.2144(6) 0.049(2) Uani 1 1 d . . .
H18 H 0.5942 0.0614 0.2306 0.058 Uiso 1 1 calc R . .
C19 C 0.5360(7) 0.09657(18) 0.1107(6) 0.047(2) Uani 1 1 d . . .
C20 C 0.5621(7) 0.0801(2) 0.0312(6) 0.059(3) Uani 1 1 d . . .
H20 H 0.5980 0.0597 0.0459 0.071 Uiso 1 1 calc R . .
C21 C 0.5348(8) 0.0939(2) -0.0690(7) 0.066(3) Uani 1 1 d . . .
H21 H 0.5509 0.0829 -0.1244 0.079 Uiso 1 1 calc R . .
C22 C 0.4829(7) 0.1244(2) -0.0889(6) 0.052(2) Uani 1 1 d . . .
C23 C 0.4501(8) 0.1398(2) -0.1895(6) 0.058(2) Uani 1 1 d . . .
H23 H 0.4617 0.1293 -0.2482 0.069 Uiso 1 1 calc R . .
C24 C 0.4025(7) 0.1692(2) -0.2039(6) 0.049(2) Uani 1 1 d . . .
H24 H 0.3818 0.1794 -0.2720 0.059 Uiso 1 1 calc R . .
C25 C 0.3832(6) 0.18494(19) -0.1175(6) 0.043(2) Uani 1 1 d . . .
H25 H 0.3500 0.2057 -0.1284 0.052 Uiso 1 1 calc R . .
C26 C 0.4115(6) 0.17074(18) -0.0192(6) 0.0384(18) Uani 1 1 d . . .
H26 H 0.3985 0.1816 0.0382 0.046 Uiso 1 1 calc R . .
C27 C 0.4602(7) 0.13991(18) -0.0031(6) 0.042(2) Uani 1 1 d . . .
N28 N 0.4879(5) 0.12577(14) 0.0964(5) 0.0437(17) Uani 1 1 d . . .
C29 C 0.3072(7) 0.10509(17) 0.3805(6) 0.045(2) Uani 1 1 d . . .
C30 C 0.2269(7) 0.1264(2) 0.3896(7) 0.058(2) Uani 1 1 d . . .
H30 H 0.2491 0.1449 0.4341 0.070 Uiso 1 1 calc R . .
C31 C 0.1145(7) 0.1206(2) 0.3340(8) 0.074(3) Uani 1 1 d . . .
H31 H 0.0603 0.1353 0.3400 0.089 Uiso 1 1 calc R . .
C32 C 0.0822(9) 0.0943(3) 0.2716(9) 0.090(4) Uani 1 1 d . . .
H32 H 0.0052 0.0907 0.2337 0.108 Uiso 1 1 calc R . .
C33 C 0.1591(9) 0.0725(2) 0.2617(8) 0.082(4) Uani 1 1 d . . .
H33 H 0.1347 0.0537 0.2187 0.098 Uiso 1 1 calc R . .
C34 C 0.2714(8) 0.07780(19) 0.3143(7) 0.062(3) Uani 1 1 d . . .
H34 H 0.3244 0.0631 0.3058 0.074 Uiso 1 1 calc R . .
C35 C 0.5245(7) 0.06075(17) 0.5381(6) 0.048(2) Uani 1 1 d . . .
C36 C 0.5929(7) 0.03416(18) 0.5478(7) 0.064(3) Uani 1 1 d . . .
H36 H 0.6298 0.0309 0.4979 0.077 Uiso 1 1 calc R . .
C37 C 0.6071(11) 0.0124(3) 0.6302(11) 0.095(5) Uani 1 1 d . . .
H37 H 0.6567 -0.0051 0.6377 0.114 Uiso 1 1 calc R . .
C38 C 0.5539(11) 0.0152(2) 0.6998(9) 0.092(5) Uani 1 1 d . . .
H38 H 0.5641 -0.0005 0.7546 0.110 Uiso 1 1 calc R . .
C39 C 0.4826(10) 0.0414(2) 0.6905(7) 0.079(3) Uani 1 1 d . . .
H39 H 0.4438 0.0436 0.7391 0.095 Uiso 1 1 calc R . .
C40 C 0.4681(9) 0.0648(2) 0.6092(7) 0.063(3) Uani 1 1 d . . .
H40 H 0.4207 0.0828 0.6033 0.076 Uiso 1 1 calc R . .
Cu41 Cu 0.71836(7) 0.128305(19) 0.55644(6) 0.0301(2) Uani 1 1 d . . .
Cl42 Cl 0.36059(15) 0.24224(4) 0.58970(13) 0.0330(4) Uani 1 1 d . . .
O43 O 0.4226(5) 0.24423(13) 0.7025(4) 0.0532(15) Uani 1 1 d . . .
O44 O 0.4343(5) 0.24586(13) 0.5316(4) 0.0520(15) Uani 1 1 d . . .
O45 O 0.3080(4) 0.21110(12) 0.5647(4) 0.0480(14) Uani 1 1 d . . .
O46 O 0.2785(4) 0.26730(13) 0.5586(4) 0.0526(15) Uani 1 1 d . . .
N47 N 0.3218(5) 0.16451(13) 0.2157(4) 0.0325(14) Uani 1 1 d . . .
C48 C 0.2156(6) 0.15704(17) 0.1515(6) 0.041(2) Uani 1 1 d . . .
C49 C 0.1993(8) 0.13036(19) 0.0808(6) 0.060(3) Uani 1 1 d . . .
H49 H 0.2607 0.1180 0.0784 0.072 Uiso 1 1 calc R . .
C50 C 0.0900(9) 0.1227(2) 0.0145(7) 0.075(3) Uani 1 1 d . . .
H50 H 0.0771 0.1047 -0.0329 0.090 Uiso 1 1 calc R . .
C51 C 0.0018(8) 0.1408(2) 0.0177(8) 0.073(3) Uani 1 1 d . . .
H51 H -0.0712 0.1353 -0.0288 0.087 Uiso 1 1 calc R . .
C52 C 0.0146(8) 0.16605(19) 0.0836(7) 0.063(3) Uani 1 1 d . . .
H52 H -0.0486 0.1780 0.0835 0.076 Uiso 1 1 calc R . .
C53 C 0.1239(7) 0.17514(18) 0.1547(6) 0.045(2) Uani 1 1 d . . .
C54 C 0.1434(6) 0.20082(17) 0.2289(6) 0.0388(19) Uani 1 1 d . . .
H54 H 0.0829 0.2127 0.2356 0.047 Uiso 1 1 calc R . .
C55 C 0.2491(6) 0.20824(16) 0.2899(5) 0.0312(17) Uani 1 1 d . . .
H55 H 0.2640 0.2258 0.3389 0.037 Uiso 1 1 calc R . .
C56 C 0.3375(6) 0.18964(15) 0.2801(5) 0.0275(16) Uani 1 1 d . . .
C57 C 0.4512(6) 0.19835(15) 0.3425(5) 0.0281(16) Uani 1 1 d . . .
H57 H 0.4669 0.2161 0.3908 0.034 Uiso 1 1 calc R . .
N58 N 0.5313(5) 0.18137(12) 0.3308(4) 0.0278(13) Uani 1 1 d . . .
N59 N 0.6355(5) 0.19379(12) 0.3979(4) 0.0269(13) Uani 1 1 d . . .
C60 C 0.7236(6) 0.18215(16) 0.3862(5) 0.0295(16) Uani 1 1 d . . .
C61 C 0.7250(6) 0.15736(16) 0.3037(5) 0.0303(16) Uani 1 1 d . . .
N62 N 0.7497(5) 0.12759(13) 0.3236(4) 0.0334(14) Uani 1 1 d . . .
N63 N 0.7645(5) 0.11676(13) 0.4277(4) 0.0338(14) Uani 1 1 d . . .
C64 C 0.8099(6) 0.08851(17) 0.4423(6) 0.0370(18) Uani 1 1 d . . .
H64 H 0.8295 0.0787 0.3870 0.044 Uiso 1 1 calc R . .
C65 C 0.8308(6) 0.07185(16) 0.5439(6) 0.0348(18) Uani 1 1 d . . .
C66 C 0.8868(7) 0.04153(18) 0.5643(6) 0.047(2) Uani 1 1 d . . .
H66 H 0.9092 0.0314 0.5111 0.056 Uiso 1 1 calc R . .
C67 C 0.9075(7) 0.02744(19) 0.6624(6) 0.048(2) Uani 1 1 d . . .
H67 H 0.9442 0.0072 0.6776 0.058 Uiso 1 1 calc R . .
C68 C 0.8750(6) 0.04260(16) 0.7408(6) 0.0349(17) Uani 1 1 d . . .
C69 C 0.8945(6) 0.02948(18) 0.8427(6) 0.0396(19) Uani 1 1 d . . .
H69 H 0.9329 0.0096 0.8617 0.048 Uiso 1 1 calc R . .
C70 C 0.8589(6) 0.04498(18) 0.9143(6) 0.0404(19) Uani 1 1 d . . .
H70 H 0.8737 0.0360 0.9836 0.049 Uiso 1 1 calc R . .
C71 C 0.8010(6) 0.07396(17) 0.8877(6) 0.0370(18) Uani 1 1 d . . .
H71 H 0.7771 0.0847 0.9389 0.044 Uiso 1 1 calc R . .
C72 C 0.7785(6) 0.08701(17) 0.7884(5) 0.0323(17) Uani 1 1 d . . .
H72 H 0.7367 0.1064 0.7697 0.039 Uiso 1 1 calc R . .
C73 C 0.8165(5) 0.07210(15) 0.7138(5) 0.0273(16) Uani 1 1 d . . .
N74 N 0.7948(5) 0.08634(12) 0.6150(4) 0.0282(13) Uani 1 1 d . . .
C75 C 0.8308(6) 0.19642(15) 0.4488(5) 0.0294(16) Uani 1 1 d . . .
C76 C 0.9316(6) 0.18516(19) 0.4425(6) 0.044(2) Uani 1 1 d . . .
H76 H 0.9300 0.1675 0.3967 0.053 Uiso 1 1 calc R . .
C77 C 1.0336(7) 0.1990(2) 0.5009(6) 0.048(2) Uani 1 1 d . . .
H77 H 1.1009 0.1907 0.4970 0.057 Uiso 1 1 calc R . .
C78 C 1.0341(7) 0.22511(19) 0.5644(6) 0.043(2) Uani 1 1 d . . .
H78 H 1.1028 0.2351 0.6042 0.052 Uiso 1 1 calc R . .
C79 C 0.9365(6) 0.23707(17) 0.5715(6) 0.0360(18) Uani 1 1 d . . .
H79 H 0.9389 0.2553 0.6154 0.043 Uiso 1 1 calc R . .
C80 C 0.8373(6) 0.22308(15) 0.5164(5) 0.0291(16) Uani 1 1 d . . .
H80 H 0.7712 0.2314 0.5235 0.035 Uiso 1 1 calc R . .
C81 C 0.7112(6) 0.16957(16) 0.1946(5) 0.0326(17) Uani 1 1 d . . .
C82 C 0.7411(7) 0.15046(18) 0.1233(6) 0.045(2) Uani 1 1 d . . .
H82 H 0.7721 0.1297 0.1449 0.054 Uiso 1 1 calc R . .
C83 C 0.7261(8) 0.1615(2) 0.0210(6) 0.051(2) Uani 1 1 d . . .
H83 H 0.7447 0.1481 -0.0281 0.061 Uiso 1 1 calc R . .
C84 C 0.6841(7) 0.1918(2) -0.0091(6) 0.048(2) Uani 1 1 d . . .
H84 H 0.6761 0.1996 -0.0786 0.057 Uiso 1 1 calc R . .
C85 C 0.6531(6) 0.21141(18) 0.0602(6) 0.0387(19) Uani 1 1 d . . .
H85 H 0.6223 0.2322 0.0380 0.046 Uiso 1 1 calc R . .
C86 C 0.6677(6) 0.20012(16) 0.1622(5) 0.0310(16) Uani 1 1 d . . .
H86 H 0.6479 0.2134 0.2108 0.037 Uiso 1 1 calc R . .
Cu87 Cu 0.46697(8) 0.14203(2) 0.23186(7) 0.0380(3) Uani 1 1 d . . .
Cl88 Cl 0.83922(19) 0.03316(6) 0.21496(15) 0.0550(6) Uani 1 1 d . . .
O89 O 0.9171(5) 0.03637(15) 0.3228(4) 0.0593(17) Uani 1 1 d . . .
O90 O 0.8196(5) 0.06413(16) 0.1642(5) 0.078(2) Uani 1 1 d . . .
O91 O 0.7376(5) 0.02016(15) 0.2163(5) 0.0722(19) Uani 1 1 d . . .
O92 O 0.8666(10) 0.0052(3) 0.1592(9) 0.044(3) Uani 0.50 1 d P . .
O92A O 0.9017(10) 0.0182(3) 0.1573(10) 0.036(3) Uiso 0.50 1 d P . .
C93 C 0.645(2) -0.0146(6) -0.0079(19) 0.091(7) Uiso 0.50 1 d P . .
Cl94 Cl 0.6947(8) -0.0450(2) -0.0742(11) 0.059(2) Uani 0.50 1 d P . .
Cl95 Cl 0.5088(5) -0.00563(11) -0.0677(5) 0.0748(15) Uani 0.50 1 d P . .
C96 C 0.8460(16) -0.0583(6) 0.4753(12) 0.063(6) Uani 0.50 1 d P . .
Cl97 Cl 0.8119(4) -0.03259(11) 0.3901(4) 0.0630(13) Uani 0.50 1 d P . .
Cl98 Cl 0.8805(6) -0.09801(17) 0.4112(4) 0.0750(17) Uani 0.50 1 d P . .
C99 C 0.7503(7) -0.0840(2) 0.1937(10) 0.057(3) Uani 1 1 d . . .
C100 C 0.7721(12) -0.0788(4) 0.1244(11) 0.060(4) Uani 1 1 d . . .
C101 C 0.743(3) -0.0429(8) 0.073(2) 0.264(13) Uiso 1 1 d . . .
C102 C 0.7276(18) -0.0414(5) -0.0592(17) 0.060(7) Uiso 1 1 d . . .
C103 C 0.825(2) -0.0983(6) 0.381(2) 0.069(8) Uiso 0.50 1 d P . .
C104 C 0.807(2) -0.0825(7) 0.133(2) 0.043(8) Uiso 0.50 1 d P . .
C105 C 0.841(3) -0.0624(8) 0.296(3) 0.142(11) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C2 117.8(6) . . ?
C10 N1 Cu41 111.5(4) . . ?
C2 N1 Cu41 130.7(5) . . ?
N1 C2 C3 118.5(6) . . ?
N1 C2 C7 121.1(6) . . ?
C3 C2 C7 120.4(6) . . ?
C4 C3 C2 119.8(7) . . ?
C3 C4 C5 120.1(7) . . ?
C6 C5 C4 121.3(7) . . ?
C5 C6 C7 119.8(7) . . ?
C8 C7 C2 119.1(6) . . ?
C8 C7 C6 122.3(7) . . ?
C2 C7 C6 118.6(7) . . ?
C9 C8 C7 119.7(6) . . ?
C8 C9 C10 118.2(7) . . ?
N1 C10 C9 124.2(6) . . ?
N1 C10 C11 115.5(6) . . ?
C9 C10 C11 120.3(6) . . ?
N12 C11 C10 119.0(6) . . ?
C11 N12 N13 109.1(5) . . ?
C11 N12 Cu41 110.9(5) . . ?
N13 N12 Cu41 139.0(4) . . ?
C14 N13 N12 117.9(6) . . ?
N13 C14 C29 116.7(7) . . ?
N13 C14 C15 126.9(7) . . ?
C29 C14 C15 116.2(6) . . ?
N16 C15 C35 117.2(7) . . ?
N16 C15 C14 126.0(7) . . ?
C35 C15 C14 116.5(8) . . ?
C15 N16 N17 117.7(6) . . ?
C18 N17 N16 109.3(6) . . ?
C18 N17 Cu87 109.6(5) . . ?
N16 N17 Cu87 140.5(5) . . ?
N17 C18 C19 119.9(7) . . ?
N28 C19 C20 123.7(7) . . ?
N28 C19 C18 116.3(7) . . ?
C20 C19 C18 119.9(7) . . ?
C21 C20 C19 118.9(7) . . ?
C20 C21 C22 119.8(8) . . ?
C23 C22 C21 123.3(8) . . ?
C23 C22 C27 118.7(7) . . ?
C21 C22 C27 118.0(7) . . ?
C24 C23 C22 120.9(8) . . ?
C23 C24 C25 120.2(7) . . ?
C26 C25 C24 121.0(7) . . ?
C25 C26 C27 119.6(7) . . ?
N28 C27 C26 119.0(6) . . ?
N28 C27 C22 121.4(6) . . ?
C26 C27 C22 119.5(7) . . ?
C19 N28 C27 118.1(6) . . ?
C19 N28 Cu87 111.9(5) . . ?
C27 N28 Cu87 130.0(5) . . ?
C30 C29 C34 118.4(8) . . ?
C30 C29 C14 120.2(7) . . ?
C34 C29 C14 121.4(8) . . ?
C31 C30 C29 120.3(9) . . ?
C32 C31 C30 120.3(10) . . ?
C31 C32 C33 121.1(9) . . ?
C34 C33 C32 120.1(9) . . ?
C33 C34 C29 119.9(9) . . ?
C40 C35 C36 119.8(8) . . ?
C40 C35 C15 120.4(8) . . ?
C36 C35 C15 119.6(9) . . ?
C37 C36 C35 119.6(11) . . ?
C38 C37 C36 122.6(12) . . ?
C37 C38 C39 118.8(10) . . ?
C38 C39 C40 120.4(12) . . ?
C35 C40 C39 118.6(10) . . ?
N74 Cu41 N1 114.0(2) . . ?
N74 Cu41 N12 130.0(2) . . ?
N1 Cu41 N12 82.5(2) . . ?
N74 Cu41 N63 82.9(2) . . ?
N1 Cu41 N63 128.1(2) . . ?
N12 Cu41 N63 125.0(2) . . ?
O44 Cl42 O46 109.1(3) . . ?
O44 Cl42 O43 109.4(4) . . ?
O46 Cl42 O43 110.0(3) . . ?
O44 Cl42 O45 108.4(3) . . ?
O46 Cl42 O45 110.2(3) . . ?
O43 Cl42 O45 109.6(3) . . ?
C56 N47 C48 118.4(6) . . ?
C56 N47 Cu87 111.8(5) . . ?
C48 N47 Cu87 129.8(5) . . ?
N47 C48 C53 121.3(7) . . ?
N47 C48 C49 118.3(7) . . ?
C53 C48 C49 120.4(7) . . ?
C50 C49 C48 118.4(9) . . ?
C51 C50 C49 120.5(8) . . ?
C52 C51 C50 122.5(8) . . ?
C51 C52 C53 120.2(9) . . ?
C54 C53 C48 118.6(7) . . ?
C54 C53 C52 123.3(8) . . ?
C48 C53 C52 118.1(7) . . ?
C55 C54 C53 119.1(7) . . ?
C54 C55 C56 119.3(7) . . ?
N47 C56 C55 123.2(6) . . ?
N47 C56 C57 117.5(6) . . ?
C55 C56 C57 119.3(6) . . ?
N58 C57 C56 118.4(6) . . ?
C57 N58 N59 109.8(5) . . ?
C57 N58 Cu87 110.3(4) . . ?
N59 N58 Cu87 139.5(4) . . ?
C60 N59 N58 117.5(5) . . ?
N59 C60 C75 118.0(6) . . ?
N59 C60 C61 125.4(6) . . ?
C75 C60 C61 116.2(6) . . ?
N62 C61 C81 117.8(6) . . ?
N62 C61 C60 125.0(6) . . ?
C81 C61 C60 116.7(6) . . ?
C61 N62 N63 116.7(5) . . ?
C64 N63 N62 109.6(6) . . ?
C64 N63 Cu41 109.4(5) . . ?
N62 N63 Cu41 140.2(4) . . ?
N63 C64 C65 119.7(6) . . ?
N74 C65 C66 122.7(6) . . ?
N74 C65 C64 116.6(6) . . ?
C66 C65 C64 120.7(6) . . ?
C67 C66 C65 118.3(7) . . ?
C66 C67 C68 120.7(7) . . ?
C69 C68 C67 123.2(7) . . ?
C69 C68 C73 118.7(7) . . ?
C67 C68 C73 118.0(6) . . ?
C70 C69 C68 120.5(7) . . ?
C69 C70 C71 120.8(7) . . ?
C72 C71 C70 120.1(7) . . ?
C71 C72 C73 120.4(6) . . ?
N74 C73 C72 119.0(6) . . ?
N74 C73 C68 121.6(6) . . ?
C72 C73 C68 119.3(6) . . ?
C65 N74 C73 118.7(5) . . ?
C65 N74 Cu41 111.0(4) . . ?
C73 N74 Cu41 130.3(4) . . ?
C76 C75 C80 116.7(6) . . ?
C76 C75 C60 122.3(6) . . ?
C80 C75 C60 121.0(6) . . ?
C77 C76 C75 122.3(7) . . ?
C78 C77 C76 118.1(8) . . ?
C77 C78 C79 121.2(7) . . ?
C80 C79 C78 120.7(7) . . ?
C79 C80 C75 121.0(7) . . ?
C86 C81 C82 119.0(6) . . ?
C86 C81 C61 120.6(6) . . ?
C82 C81 C61 120.4(6) . . ?
C83 C82 C81 120.5(7) . . ?
C84 C83 C82 119.6(7) . . ?
C83 C84 C85 121.2(7) . . ?
C86 C85 C84 118.8(7) . . ?
C85 C86 C81 120.9(7) . . ?
N47 Cu87 N28 117.6(2) . . ?
N47 Cu87 N58 81.4(2) . . ?
N28 Cu87 N58 132.6(3) . . ?
N47 Cu87 N17 131.0(3) . . ?
N28 Cu87 N17 81.4(2) . . ?
N58 Cu87 N17 120.1(2) . . ?
O91 Cl88 O92A 122.3(6) . . ?
O91 Cl88 O90 109.7(4) . . ?
O92A Cl88 O90 100.0(6) . . ?
O91 Cl88 O89 110.0(4) . . ?
O92A Cl88 O89 104.6(5) . . ?
O90 Cl88 O89 109.4(4) . . ?
O91 Cl88 O92 95.2(6) . . ?
O92A Cl88 O92 28.1(5) . . ?
O90 Cl88 O92 119.9(6) . . ?
O89 Cl88 O92 111.6(5) . . ?
O92A O92 Cl88 71.8(15) . . ?
O92 O92A Cl88 80.1(16) . . ?
Cl95 C93 Cl94 114.5(14) . . ?
Cl95 C93 C101 145.4(18) . . ?
Cl94 C93 C101 62.4(13) . . ?
Cl95 C93 C102 126.8(15) . . ?
Cl94 C93 C102 13.5(7) . . ?
C101 C93 C102 56.6(13) . . ?
C93 Cl94 C101 58.8(12) . . ?
C93 Cl95 Cl95 93.2(9) . 3_655 ?
Cl97 C96 Cl98 108.4(9) . . ?
C96 Cl97 C105 87.7(13) . . ?
C103 Cl98 C96 85(3) . . ?
C103 Cl98 C105 70(3) . . ?
C96 Cl98 C105 71.8(11) . . ?
C100 C99 C104 20.2(14) . . ?
C100 C99 C105 105.6(15) . . ?
C104 C99 C105 95.5(17) . . ?
C99 C100 C101 116.8(15) . . ?
C100 C101 C102 113(2) . . ?
C100 C101 C93 150(2) . . ?
C102 C101 C93 63.0(15) . . ?
C100 C101 Cl94 110.2(17) . . ?
C102 C101 Cl94 13.0(9) . . ?
C93 C101 Cl94 58.7(13) . . ?
C100 C101 C104 12.1(11) . . ?
C102 C101 C104 110(2) . . ?
C93 C101 C104 160(2) . . ?
Cl94 C101 C104 110.1(18) . . ?
C101 C102 C93 60.4(15) . . ?
Cl98 C103 C105 91(3) . . ?
C99 C104 C101 92.8(18) . . ?
C99 C105 Cl97 129(2) . . ?
C99 C105 C103 82.9(17) . . ?
Cl97 C105 C103 91.7(16) . . ?
C99 C105 Cl98 97.9(16) . . ?
Cl97 C105 Cl98 91.9(14) . . ?
C103 C105 Cl98 19.5(8) . . ?
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
N1 C10 1.339(8) . ?
N1 C2 1.368(8) . ?
N1 Cu41 2.028(5) . ?
C2 C3 1.390(10) . ?
C2 C7 1.413(9) . ?
C3 C4 1.380(10) . ?
C4 C5 1.415(11) . ?
C5 C6 1.340(11) . ?
C6 C7 1.437(10) . ?
C7 C8 1.405(10) . ?
C8 C9 1.362(10) . ?
C9 C10 1.405(9) . ?
C10 C11 1.479(9) . ?
C11 N12 1.289(8) . ?
N12 N13 1.414(8) . ?
N12 Cu41 2.043(6) . ?
N13 C14 1.279(8) . ?
C14 C29 1.473(10) . ?
C14 C15 1.522(11) . ?
C15 N16 1.292(11) . ?
C15 C35 1.482(10) . ?
N16 N17 1.406(8) . ?
N17 C18 1.287(9) . ?
N17 Cu87 2.096(6) . ?
C18 C19 1.452(11) . ?
C19 N28 1.342(9) . ?
C19 C20 1.395(11) . ?
C20 C21 1.377(12) . ?
C21 C22 1.411(11) . ?
C22 C23 1.406(11) . ?
C22 C27 1.428(10) . ?
C23 C24 1.348(11) . ?
C24 C25 1.417(11) . ?
C25 C26 1.362(10) . ?
C26 C27 1.406(10) . ?
C27 N28 1.375(9) . ?
N28 Cu87 2.029(6) . ?
C29 C30 1.394(12) . ?
C29 C34 1.409(11) . ?
C30 C31 1.391(12) . ?
C31 C32 1.346(14) . ?
C32 C33 1.380(15) . ?
C33 C34 1.380(13) . ?
C35 C40 1.388(13) . ?
C35 C36 1.387(11) . ?
C36 C37 1.381(14) . ?
C37 C38 1.335(17) . ?
C38 C39 1.399(16) . ?
C39 C40 1.414(11) . ?
Cu41 N74 2.015(5) . ?
Cu41 N63 2.056(6) . ?
Cl42 O44 1.425(5) . ?
Cl42 O46 1.434(5) . ?
Cl42 O43 1.432(5) . ?
Cl42 O45 1.441(5) . ?
N47 C56 1.319(8) . ?
N47 C48 1.365(9) . ?
N47 Cu87 2.026(6) . ?
C48 C53 1.410(11) . ?
C48 C49 1.419(10) . ?
C49 C50 1.406(12) . ?
C50 C51 1.374(14) . ?
C51 C52 1.338(12) . ?
C52 C53 1.438(11) . ?
C53 C54 1.413(10) . ?
C54 C55 1.348(9) . ?
C55 C56 1.416(10) . ?
C56 C57 1.448(9) . ?
C57 N58 1.299(8) . ?
N58 N59 1.418(7) . ?
N58 Cu87 2.076(5) . ?
N59 C60 1.288(8) . ?
C60 C75 1.460(9) . ?
C60 C61 1.509(9) . ?
C61 N62 1.279(8) . ?
C61 C81 1.488(9) . ?
N62 N63 1.404(7) . ?
N63 C64 1.293(8) . ?
C64 C65 1.456(9) . ?
C65 N74 1.334(8) . ?
C65 C66 1.427(10) . ?
C66 C67 1.369(10) . ?
C67 C68 1.401(10) . ?
C68 C69 1.399(9) . ?
C68 C73 1.414(9) . ?
C69 C70 1.355(10) . ?
C70 C71 1.392(10) . ?
C71 C72 1.362(9) . ?
C72 C73 1.395(9) . ?
C73 N74 1.377(8) . ?
C75 C76 1.406(10) . ?
C75 C80 1.409(9) . ?
C76 C77 1.389(11) . ?
C77 C78 1.371(11) . ?
C78 C79 1.381(10) . ?
C79 C80 1.355(10) . ?
C81 C86 1.391(9) . ?
C81 C82 1.391(10) . ?
C82 C83 1.382(10) . ?
C83 C84 1.373(11) . ?
C84 C85 1.388(10) . ?
C85 C86 1.385(9) . ?
Cl88 O91 1.417(7) . ?
Cl88 O92A 1.432(13) . ?
Cl88 O90 1.432(6) . ?
Cl88 O89 1.437(5) . ?
Cl88 O92 1.485(11) . ?
O92 O92A 0.709(13) . ?
C93 Cl95 1.69(2) . ?
C93 Cl94 1.78(3) . ?
C93 C101 1.78(4) . ?
C93 C102 1.82(3) . ?
Cl94 C101 1.84(3) . ?
Cl95 Cl95 1.950(11) 3_655 ?
C96 Cl97 1.50(2) . ?
C96 Cl98 1.98(2) . ?
Cl97 C105 1.89(3) . ?
Cl98 C103 0.69(2) . ?
Cl98 C105 2.06(3) . ?
C99 C100 1.076(16) . ?
C99 C104 1.26(3) . ?
C99 C105 1.71(3) . ?
C100 C101 1.62(3) . ?
C101 C102 1.71(3) . ?
C101 C104 1.88(4) . ?
C103 C105 1.93(4) . ?
