#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015703.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_7015703
loop_
_publ_author_name
'Zhang, Yong'
'Chen, Li-Yuan'
'Yin, Wen-Xing'
'Yin, Jun'
'Zhang, Shi-Bing'
'Liu, Chang-Lin'
_publ_section_title
;
 The chelation targeting metal-Aβ40 aggregates may lead to formation
 of Aβ40 oligomers.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4830
_journal_page_last               4833
_journal_paper_doi               10.1039/c1dt00020a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '6(C25 H20 Cl2 Cu N4 S), C2 H3 N, 8(H2 O)'
_chemical_formula_sum            'C152 H139 Cl12 Cu6 N25 O8 S6'
_chemical_formula_weight         3443.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.188(2)
_cell_angle_beta                 91.350(2)
_cell_angle_gamma                97.128(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5380(9)
_cell_length_b                   19.9727(19)
_cell_length_c                   22.537(2)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.28
_cell_volume                     3809.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23106
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.7729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Sheldrick,1997
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         15447
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                10401
_reflns_number_total             15447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt00020a.txt
_cod_data_source_block           90325zy_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3809.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C152 H139 Cl12 Cu6 N25 O8 S6 '
_cod_database_code               7015703
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20756(5) 0.12187(2) 0.099677(19) 0.03566(13) Uani 1 1 d . . .
Cu2 Cu 0.54076(5) 0.93619(2) 0.250972(19) 0.03928(13) Uani 1 1 d . . .
Cu3 Cu 0.08630(6) 0.23497(2) 0.46965(2) 0.04200(14) Uani 1 1 d . . .
C1 C 0.7628(5) 0.50610(18) -0.02643(18) 0.0433(9) Uani 1 1 d . . .
C2 C 0.8391(6) 0.5481(2) -0.0672(2) 0.0589(12) Uani 1 1 d . . .
H2 H 0.8248 0.5382 -0.1077 0.071 Uiso 1 1 calc R . .
C3 C 0.9368(5) 0.6049(2) -0.0464(2) 0.0593(12) Uani 1 1 d . . .
H3 H 0.9908 0.6326 -0.0733 0.071 Uiso 1 1 calc R . .
C4 C 0.9557(5) 0.6209(2) 0.0129(2) 0.0583(12) Uani 1 1 d . . .
H4 H 1.0206 0.6599 0.0257 0.070 Uiso 1 1 calc R . .
C5 C 0.8798(5) 0.5801(2) 0.0542(2) 0.0586(12) Uani 1 1 d . . .
H5 H 0.8936 0.5906 0.0947 0.070 Uiso 1 1 calc R . .
C6 C 0.7830(5) 0.52324(19) 0.03348(19) 0.0461(10) Uani 1 1 d . . .
C7 C 0.6098(4) 0.41905(18) 0.00716(17) 0.0406(9) Uani 1 1 d . . .
C8 C 0.5056(4) 0.35441(18) 0.00807(17) 0.0385(9) Uani 1 1 d . . .
C9 C 0.4278(5) 0.33430(19) 0.05779(17) 0.0429(9) Uani 1 1 d . . .
H9 H 0.4344 0.3633 0.0913 0.051 Uiso 1 1 calc R . .
C10 C 0.3394(5) 0.27157(19) 0.05919(17) 0.0440(9) Uani 1 1 d . . .
H10 H 0.2897 0.2583 0.0939 0.053 Uiso 1 1 calc R . .
C11 C 0.3243(4) 0.22851(17) 0.00965(16) 0.0344(8) Uani 1 1 d . . .
C12 C 0.3995(5) 0.2492(2) -0.04133(18) 0.0542(11) Uani 1 1 d . . .
H12 H 0.3909 0.2207 -0.0752 0.065 Uiso 1 1 calc R . .
C13 C 0.4870(6) 0.3118(2) -0.04229(18) 0.0569(12) Uani 1 1 d . . .
H13 H 0.5344 0.3258 -0.0772 0.068 Uiso 1 1 calc R . .
C14 C 0.3076(4) 0.10787(18) -0.01822(16) 0.0386(9) Uani 1 1 d . . .
H14A H 0.3449 0.1221 -0.0566 0.046 Uiso 1 1 calc R . .
H14B H 0.2318 0.0677 -0.0244 0.046 Uiso 1 1 calc R . .
C15 C 0.4433(4) 0.09275(16) 0.02003(16) 0.0360(8) Uani 1 1 d . . .
C16 C 0.5847(4) 0.07769(18) -0.00155(18) 0.0409(9) Uani 1 1 d . . .
H16 H 0.6047 0.0797 -0.0419 0.049 Uiso 1 1 calc R . .
C17 C 0.6962(5) 0.05947(18) 0.0381(2) 0.0450(10) Uani 1 1 d . . .
H17 H 0.7929 0.0494 0.0245 0.054 Uiso 1 1 calc R . .
C18 C 0.6651(4) 0.05614(18) 0.0974(2) 0.0465(10) Uani 1 1 d . . .
H18 H 0.7384 0.0424 0.1240 0.056 Uiso 1 1 calc R . .
C19 C 0.5221(4) 0.07369(18) 0.11686(18) 0.0414(9) Uani 1 1 d . . .
H19 H 0.5011 0.0725 0.1571 0.050 Uiso 1 1 calc R . .
C20 C 0.0649(4) 0.16442(19) -0.00851(17) 0.0421(9) Uani 1 1 d . . .
H20A H 0.0193 0.1199 -0.0234 0.050 Uiso 1 1 calc R . .
H20B H 0.0617 0.1953 -0.0406 0.050 Uiso 1 1 calc R . .
C21 C -0.0287(4) 0.18696(18) 0.04208(18) 0.0409(9) Uani 1 1 d . . .
C22 C -0.1578(5) 0.22167(19) 0.0338(2) 0.0538(11) Uani 1 1 d . . .
H22 H -0.1876 0.2332 -0.0040 0.065 Uiso 1 1 calc R . .
C23 C -0.2412(5) 0.2389(2) 0.0824(3) 0.0670(14) Uani 1 1 d . . .
H23 H -0.3279 0.2623 0.0776 0.080 Uiso 1 1 calc R . .
C24 C -0.1966(6) 0.2217(2) 0.1377(3) 0.0678(14) Uani 1 1 d . . .
H24 H -0.2522 0.2331 0.1708 0.081 Uiso 1 1 calc R . .
C25 C -0.0664(5) 0.1866(2) 0.1437(2) 0.0543(11) Uani 1 1 d . . .
H25 H -0.0357 0.1746 0.1813 0.065 Uiso 1 1 calc R . .
C26 C 0.0181(5) 0.5258(2) 0.25433(18) 0.0473(10) Uani 1 1 d . . .
C27 C -0.0464(6) 0.4823(2) 0.2077(2) 0.0642(13) Uani 1 1 d . . .
H27 H -0.0285 0.4933 0.1685 0.077 Uiso 1 1 calc R . .
C28 C -0.1361(6) 0.4232(2) 0.2203(2) 0.0726(14) Uani 1 1 d . . .
H28 H -0.1779 0.3935 0.1895 0.087 Uiso 1 1 calc R . .
C29 C -0.1649(6) 0.4075(2) 0.2785(2) 0.0716(14) Uani 1 1 d . . .
H29 H -0.2260 0.3670 0.2863 0.086 Uiso 1 1 calc R . .
C30 C -0.1054(6) 0.4501(2) 0.3253(2) 0.0623(13) Uani 1 1 d . . .
H30 H -0.1257 0.4392 0.3644 0.075 Uiso 1 1 calc R . .
C31 C -0.0143(5) 0.5096(2) 0.31227(18) 0.0492(10) Uani 1 1 d . . .
C32 C 0.1465(5) 0.6188(2) 0.29833(17) 0.0438(9) Uani 1 1 d . . .
C33 C 0.2385(4) 0.68519(18) 0.30698(16) 0.0394(9) Uani 1 1 d . . .
C34 C 0.3641(5) 0.7053(2) 0.27078(17) 0.0453(10) Uani 1 1 d . . .
H34 H 0.3889 0.6761 0.2402 0.054 Uiso 1 1 calc R . .
C35 C 0.4516(5) 0.7671(2) 0.27938(17) 0.0462(10) Uani 1 1 d . . .
H35 H 0.5348 0.7793 0.2545 0.055 Uiso 1 1 calc R . .
C36 C 0.4188(4) 0.81210(18) 0.32457(16) 0.0360(8) Uani 1 1 d . . .
C37 C 0.2907(5) 0.79367(19) 0.35969(16) 0.0428(9) Uani 1 1 d . . .
H37 H 0.2639 0.8236 0.3892 0.051 Uiso 1 1 calc R . .
C38 C 0.2025(5) 0.7309(2) 0.35106(17) 0.0456(10) Uani 1 1 d . . .
H38 H 0.1175 0.7192 0.3752 0.055 Uiso 1 1 calc R . .
C39 C 0.4553(5) 0.92747(19) 0.37129(16) 0.0416(9) Uani 1 1 d . . .
H39A H 0.5376 0.9646 0.3809 0.050 Uiso 1 1 calc R . .
H39B H 0.4198 0.9079 0.4081 0.050 Uiso 1 1 calc R . .
C40 C 0.3186(5) 0.95324(18) 0.33893(17) 0.0404(9) Uani 1 1 d . . .
C41 C 0.1837(5) 0.96857(19) 0.36639(19) 0.0490(10) Uani 1 1 d . . .
H41 H 0.1685 0.9605 0.4063 0.059 Uiso 1 1 calc R . .
C42 C 0.0713(5) 0.9964(2) 0.3329(2) 0.0539(11) Uani 1 1 d . . .
H42 H -0.0209 1.0068 0.3503 0.065 Uiso 1 1 calc R . .
C43 C 0.0959(5) 1.0085(2) 0.2745(2) 0.0515(11) Uani 1 1 d . . .
H43 H 0.0233 1.0287 0.2521 0.062 Uiso 1 1 calc R . .
C44 C 0.2308(5) 0.99022(19) 0.24951(19) 0.0466(10) Uani 1 1 d . . .
H44 H 0.2463 0.9968 0.2093 0.056 Uiso 1 1 calc R . .
C45 C 0.6850(4) 0.8674(2) 0.34818(16) 0.0419(9) Uani 1 1 d . . .
H45A H 0.6871 0.8264 0.3697 0.050 Uiso 1 1 calc R . .
H45B H 0.7303 0.9051 0.3742 0.050 Uiso 1 1 calc R . .
C46 C 0.7845(4) 0.86400(18) 0.29403(17) 0.0389(9) Uani 1 1 d . . .
C47 C 0.9190(5) 0.8325(2) 0.29370(19) 0.0481(10) Uani 1 1 d . . .
H47 H 0.9490 0.8111 0.3273 0.058 Uiso 1 1 calc R . .
C48 C 1.0099(5) 0.8325(2) 0.2437(2) 0.0569(11) Uani 1 1 d . . .
H48 H 1.1012 0.8115 0.2433 0.068 Uiso 1 1 calc R . .
C49 C 0.9624(5) 0.8643(2) 0.1947(2) 0.0566(11) Uani 1 1 d . . .
H49 H 1.0210 0.8651 0.1604 0.068 Uiso 1 1 calc R . .
C50 C 0.8272(5) 0.8950(2) 0.19695(18) 0.0480(10) Uani 1 1 d . . .
H50 H 0.7963 0.9169 0.1637 0.058 Uiso 1 1 calc R . .
C51 C 0.5498(5) 0.5493(2) 0.2208(2) 0.0538(11) Uani 1 1 d . . .
C52 C 0.6204(6) 0.5940(2) 0.1798(2) 0.0686(14) Uani 1 1 d . . .
H52 H 0.5994 0.5873 0.1391 0.082 Uiso 1 1 calc R . .
C53 C 0.7226(6) 0.6484(2) 0.2026(3) 0.0753(16) Uani 1 1 d . . .
H53 H 0.7718 0.6792 0.1770 0.090 Uiso 1 1 calc R . .
C54 C 0.7531(6) 0.6577(2) 0.2637(3) 0.0739(15) Uani 1 1 d . . .
H54 H 0.8241 0.6942 0.2779 0.089 Uiso 1 1 calc R . .
C55 C 0.6815(6) 0.6147(2) 0.3028(2) 0.0688(14) Uani 1 1 d . . .
H55 H 0.7016 0.6221 0.3434 0.083 Uiso 1 1 calc R . .
C56 C 0.5772(5) 0.5591(2) 0.28118(19) 0.0510(10) Uani 1 1 d . . .
C57 C 0.4128(5) 0.4652(2) 0.28245(18) 0.0469(10) Uani 1 1 d . . .
C58 C 0.3164(5) 0.4053(2) 0.30513(17) 0.0443(9) Uani 1 1 d . . .
C59 C 0.2624(6) 0.3494(2) 0.26966(19) 0.0692(15) Uani 1 1 d . . .
H59 H 0.2807 0.3498 0.2292 0.083 Uiso 1 1 calc R . .
C60 C 0.1820(6) 0.2930(2) 0.29256(18) 0.0638(14) Uani 1 1 d . . .
H60 H 0.1489 0.2555 0.2677 0.077 Uiso 1 1 calc R . .
C61 C 0.1499(5) 0.29148(18) 0.35197(16) 0.0393(9) Uani 1 1 d . . .
C62 C 0.1988(5) 0.3482(2) 0.38745(17) 0.0467(10) Uani 1 1 d . . .
H62 H 0.1762 0.3484 0.4276 0.056 Uiso 1 1 calc R . .
C63 C 0.2804(5) 0.4043(2) 0.36436(17) 0.0487(10) Uani 1 1 d . . .
H63 H 0.3118 0.4422 0.3890 0.058 Uiso 1 1 calc R . .
C64 C 0.1300(5) 0.16825(19) 0.35909(18) 0.0510(11) Uani 1 1 d . . .
H64A H 0.1537 0.1685 0.3172 0.061 Uiso 1 1 calc R . .
H64B H 0.0533 0.1293 0.3655 0.061 Uiso 1 1 calc R . .
C65 C 0.2777(5) 0.16406(19) 0.39543(18) 0.0447(10) Uani 1 1 d . . .
C66 C 0.3994(5) 0.1294(2) 0.3754(2) 0.0543(11) Uani 1 1 d . . .
H66 H 0.3959 0.1100 0.3372 0.065 Uiso 1 1 calc R . .
C67 C 0.5245(6) 0.1247(2) 0.4136(2) 0.0620(13) Uani 1 1 d . . .
H67 H 0.6071 0.1017 0.4012 0.074 Uiso 1 1 calc R . .
C68 C 0.5287(6) 0.1531(2) 0.4692(2) 0.0649(13) Uani 1 1 d . . .
H68 H 0.6130 0.1496 0.4953 0.078 Uiso 1 1 calc R . .
C69 C 0.4049(5) 0.1877(2) 0.48655(19) 0.0546(11) Uani 1 1 d . . .
H69 H 0.4084 0.2081 0.5244 0.066 Uiso 1 1 calc R . .
C70 C -0.1092(5) 0.2269(2) 0.36360(18) 0.0481(10) Uani 1 1 d . . .
H70A H -0.1267 0.2413 0.3236 0.058 Uiso 1 1 calc R . .
H70B H -0.1578 0.1805 0.3659 0.058 Uiso 1 1 calc R . .
C71 C -0.1822(5) 0.2708(2) 0.40696(18) 0.0457(10) Uani 1 1 d . . .
C72 C -0.3216(5) 0.2965(2) 0.3942(2) 0.0606(12) Uani 1 1 d . . .
H72 H -0.3732 0.2873 0.3574 0.073 Uiso 1 1 calc R . .
C73 C -0.3821(6) 0.3359(3) 0.4370(3) 0.0762(15) Uani 1 1 d . . .
H73 H -0.4765 0.3533 0.4299 0.091 Uiso 1 1 calc R . .
C74 C -0.3026(7) 0.3491(3) 0.4900(3) 0.0801(16) Uani 1 1 d . . .
H74 H -0.3413 0.3761 0.5193 0.096 Uiso 1 1 calc R . .
C75 C -0.1650(6) 0.3222(2) 0.4998(2) 0.0639(13) Uani 1 1 d . . .
H75 H -0.1112 0.3319 0.5361 0.077 Uiso 1 1 calc R . .
C76 C 0.615(2) 0.5333(7) 0.4554(6) 0.135(6) Uani 0.50 1 d PU . .
H76A H 0.5982 0.4983 0.4248 0.203 Uiso 0.50 1 calc PR . .
H76B H 0.5961 0.5755 0.4394 0.203 Uiso 0.50 1 calc PR . .
H76C H 0.5436 0.5227 0.4870 0.203 Uiso 0.50 1 calc PR . .
C77 C 0.788(2) 0.5389(8) 0.4800(6) 0.107(5) Uani 0.50 1 d PU . .
Cl1 Cl 0.06853(11) 0.01238(5) 0.09081(5) 0.0474(2) Uani 1 1 d . . .
Cl2 Cl 0.28465(14) 0.16390(6) 0.19448(5) 0.0635(3) Uani 1 1 d . . .
Cl3 Cl 0.44047(14) 0.89146(6) 0.16157(5) 0.0608(3) Uani 1 1 d . . .
Cl4 Cl 0.68154(13) 1.04325(5) 0.27659(5) 0.0573(3) Uani 1 1 d . . .
Cl5 Cl -0.06863(15) 0.12595(6) 0.49230(6) 0.0712(4) Uani 1 1 d . . .
Cl6 Cl 0.17554(15) 0.28556(7) 0.55751(5) 0.0679(3) Uani 1 1 d . . .
N1 N 0.6650(4) 0.44673(16) -0.04073(15) 0.0486(8) Uani 1 1 d . . .
N2 N 0.2314(3) 0.16254(14) 0.01172(13) 0.0332(7) Uani 1 1 d . . .
N3 N 0.4137(3) 0.09237(14) 0.07901(13) 0.0341(7) Uani 1 1 d . . .
N4 N 0.0163(4) 0.16972(15) 0.09634(14) 0.0398(7) Uani 1 1 d . . .
N5 N 0.1108(4) 0.58705(17) 0.24690(15) 0.0500(9) Uani 1 1 d . . .
N6 N 0.5186(4) 0.87580(15) 0.33288(13) 0.0375(7) Uani 1 1 d . . .
N7 N 0.3406(4) 0.96316(15) 0.28120(14) 0.0390(7) Uani 1 1 d . . .
N8 N 0.7376(4) 0.89466(15) 0.24542(13) 0.0396(7) Uani 1 1 d . . .
N9 N 0.4971(4) 0.51044(17) 0.31636(16) 0.0540(9) Uani 1 1 d . . .
N10 N 0.0647(4) 0.23096(15) 0.37699(13) 0.0392(7) Uani 1 1 d . . .
N11 N 0.2814(4) 0.19255(16) 0.45055(14) 0.0427(8) Uani 1 1 d . . .
N12 N -0.1048(4) 0.28269(16) 0.45969(14) 0.0455(8) Uani 1 1 d . . .
N13 N 0.9086(16) 0.5150(6) 0.4976(5) 0.127(4) Uani 0.50 1 d PU . .
O1 O 0.2143(5) 0.63565(18) 0.13699(14) 0.0906(12) Uani 1 1 d . . .
H1A H 0.1550 0.6171 0.1612 0.136 Uiso 1 1 d R . .
H1B H 0.2542 0.6062 0.1186 0.136 Uiso 1 1 d R . .
O2 O 0.6147(4) 0.2027(2) 0.26440(16) 0.0951(12) Uani 1 1 d . . .
H2A H 0.5226 0.1975 0.2522 0.143 Uiso 1 1 d R . .
H2B H 0.6496 0.1665 0.2597 0.143 Uiso 1 1 d R . .
O3 O 0.1739(5) 0.7665(2) 0.11177(17) 0.0991(13) Uani 1 1 d . . .
H3A H 0.2516 0.7930 0.1223 0.149 Uiso 1 1 d R . .
H3B H 0.1304 0.7527 0.1418 0.149 Uiso 1 1 d R . .
O4 O 0.8013(5) 0.9688(2) 0.46108(19) 0.1150(16) Uani 1 1 d . . .
H4A H 0.7989 1.0057 0.4781 0.172 Uiso 1 1 d R . .
H4B H 0.8277 0.9429 0.4857 0.172 Uiso 1 1 d R . .
S1 S 0.67355(14) 0.46226(5) 0.07358(5) 0.0536(3) Uani 1 1 d . . .
S2 S 0.07399(16) 0.57446(6) 0.35953(5) 0.0614(3) Uani 1 1 d . . .
S3 S 0.42197(15) 0.47613(6) 0.20566(5) 0.0602(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N4 160.59(12) . . ?
N3 Cu1 N2 80.75(11) . . ?
N4 Cu1 N2 80.27(12) . . ?
N3 Cu1 Cl2 96.06(9) . . ?
N4 Cu1 Cl2 94.14(10) . . ?
N2 Cu1 Cl2 133.85(8) . . ?
N3 Cu1 Cl1 94.47(9) . . ?
N4 Cu1 Cl1 95.48(9) . . ?
N2 Cu1 Cl1 108.92(8) . . ?
Cl2 Cu1 Cl1 117.22(5) . . ?
N8 Cu2 N7 161.46(13) . . ?
N8 Cu2 N6 81.38(12) . . ?
N7 Cu2 N6 80.17(12) . . ?
N8 Cu2 Cl3 94.33(9) . . ?
N7 Cu2 Cl3 96.69(10) . . ?
N6 Cu2 Cl3 121.02(8) . . ?
N8 Cu2 Cl4 91.71(9) . . ?
N7 Cu2 Cl4 92.43(9) . . ?
N6 Cu2 Cl4 108.54(8) . . ?
Cl3 Cu2 Cl4 130.43(5) . . ?
N12 Cu3 N11 160.81(13) . . ?
N12 Cu3 N10 80.46(13) . . ?
N11 Cu3 N10 80.84(13) . . ?
N12 Cu3 Cl6 97.53(10) . . ?
N11 Cu3 Cl6 97.06(10) . . ?
N10 Cu3 Cl6 152.60(9) . . ?
N12 Cu3 Cl5 93.93(10) . . ?
N11 Cu3 Cl5 93.69(9) . . ?
N10 Cu3 Cl5 100.51(9) . . ?
Cl6 Cu3 Cl5 106.88(5) . . ?
C6 C1 N1 115.7(3) . . ?
C6 C1 C2 119.2(4) . . ?
N1 C1 C2 125.1(4) . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 S1 128.9(4) . . ?
C1 C6 S1 109.1(3) . . ?
N1 C7 C8 124.7(3) . . ?
N1 C7 S1 115.3(3) . . ?
C8 C7 S1 119.9(3) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 121.8(3) . . ?
C13 C8 C7 119.9(3) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 N2 120.0(3) . . ?
C12 C11 N2 121.3(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N2 C14 C15 108.8(3) . . ?
N2 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N2 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C16 121.8(3) . . ?
N3 C15 C14 114.1(3) . . ?
C16 C15 C14 124.1(3) . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N3 C19 C18 121.5(4) . . ?
N3 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N2 C20 C21 109.8(3) . . ?
N2 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N4 C21 C22 121.5(4) . . ?
N4 C21 C20 116.1(3) . . ?
C22 C21 C20 122.4(4) . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N4 C25 C24 121.7(5) . . ?
N4 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C31 C26 N5 116.2(4) . . ?
C31 C26 C27 119.5(4) . . ?
N5 C26 C27 124.3(4) . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 117.8(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C30 C31 C26 121.5(4) . . ?
C30 C31 S2 129.7(3) . . ?
C26 C31 S2 108.8(3) . . ?
N5 C32 C33 125.4(3) . . ?
N5 C32 S2 114.2(3) . . ?
C33 C32 S2 120.3(3) . . ?
C38 C33 C34 117.7(4) . . ?
C38 C33 C32 121.2(3) . . ?
C34 C33 C32 121.1(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 N6 122.9(3) . . ?
C35 C36 N6 118.9(3) . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 121.3(4) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N6 C39 C40 109.2(3) . . ?
N6 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
N6 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N7 C40 C41 121.5(4) . . ?
N7 C40 C39 114.7(3) . . ?
C41 C40 C39 123.7(4) . . ?
C40 C41 C42 118.4(4) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 118.5(4) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
N7 C44 C43 122.2(4) . . ?
N7 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
N6 C45 C46 112.4(3) . . ?
N6 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N6 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
N8 C46 C47 120.8(4) . . ?
N8 C46 C45 116.9(3) . . ?
C47 C46 C45 122.3(3) . . ?
C46 C47 C48 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 118.4(4) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
N8 C50 C49 122.5(4) . . ?
N8 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C56 C51 C52 122.4(4) . . ?
C56 C51 S3 110.1(3) . . ?
C52 C51 S3 127.5(4) . . ?
C53 C52 C51 116.8(5) . . ?
C53 C52 H52 121.6 . . ?
C51 C52 H52 121.6 . . ?
C52 C53 C54 120.9(5) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 121.5(5) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 119.1(5) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C51 C56 C55 119.2(4) . . ?
C51 C56 N9 115.7(4) . . ?
C55 C56 N9 125.1(4) . . ?
N9 C57 C58 123.6(4) . . ?
N9 C57 S3 116.6(3) . . ?
C58 C57 S3 119.9(3) . . ?
C59 C58 C63 117.8(4) . . ?
C59 C58 C57 122.8(4) . . ?
C63 C58 C57 119.4(4) . . ?
C60 C59 C58 121.5(4) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 120.6(4) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C62 118.3(4) . . ?
C60 C61 N10 120.9(3) . . ?
C62 C61 N10 120.8(3) . . ?
C63 C62 C61 120.9(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C58 120.9(4) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
N10 C64 C65 108.9(3) . . ?
N10 C64 H64A 109.9 . . ?
C65 C64 H64A 109.9 . . ?
N10 C64 H64B 109.9 . . ?
C65 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
N11 C65 C66 121.6(4) . . ?
N11 C65 C64 115.5(4) . . ?
C66 C65 C64 122.8(4) . . ?
C67 C66 C65 118.2(4) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C68 C67 C66 120.5(4) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 118.8(5) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 H68 120.6 . . ?
N11 C69 C68 121.9(4) . . ?
N11 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C71 C70 N10 109.8(3) . . ?
C71 C70 H70A 109.7 . . ?
N10 C70 H70A 109.7 . . ?
C71 C70 H70B 109.7 . . ?
N10 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
N12 C71 C72 122.4(4) . . ?
N12 C71 C70 115.4(4) . . ?
C72 C71 C70 122.1(4) . . ?
C73 C72 C71 118.4(5) . . ?
C73 C72 H72 120.8 . . ?
C71 C72 H72 120.8 . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 119.4(5) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
N12 C75 C74 122.8(5) . . ?
N12 C75 H75 118.6 . . ?
C74 C75 H75 118.6 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N13 C77 C76 153.7(16) . . ?
C7 N1 C1 110.6(3) . . ?
C11 N2 C14 113.0(3) . . ?
C11 N2 C20 111.7(3) . . ?
C14 N2 C20 113.7(3) . . ?
C11 N2 Cu1 115.3(2) . . ?
C14 N2 Cu1 99.2(2) . . ?
C20 N2 Cu1 103.2(2) . . ?
C19 N3 C15 119.1(3) . . ?
C19 N3 Cu1 126.7(2) . . ?
C15 N3 Cu1 114.2(2) . . ?
C21 N4 C25 119.0(4) . . ?
C21 N4 Cu1 115.7(2) . . ?
C25 N4 Cu1 125.2(3) . . ?
C32 N5 C26 110.7(3) . . ?
C36 N6 C39 115.7(3) . . ?
C36 N6 C45 112.7(3) . . ?
C39 N6 C45 113.2(3) . . ?
C36 N6 Cu2 113.9(2) . . ?
C39 N6 Cu2 96.8(2) . . ?
C45 N6 Cu2 102.9(2) . . ?
C40 N7 C44 119.2(3) . . ?
C40 N7 Cu2 114.6(3) . . ?
C44 N7 Cu2 126.2(3) . . ?
C50 N8 C46 118.6(3) . . ?
C50 N8 Cu2 124.5(3) . . ?
C46 N8 Cu2 116.9(2) . . ?
C57 N9 C56 109.3(4) . . ?
C61 N10 C64 112.9(3) . . ?
C61 N10 C70 110.8(3) . . ?
C64 N10 C70 112.7(3) . . ?
C61 N10 Cu3 111.2(2) . . ?
C64 N10 Cu3 103.9(2) . . ?
C70 N10 Cu3 105.0(2) . . ?
C69 N11 C65 119.0(4) . . ?
C69 N11 Cu3 127.4(3) . . ?
C65 N11 Cu3 113.5(3) . . ?
C75 N12 C71 117.6(4) . . ?
C75 N12 Cu3 127.2(3) . . ?
C71 N12 Cu3 115.1(3) . . ?
C77 N13 N13 164.5(15) . 2_766 ?
H1A O1 H1B 107.7 . . ?
H2A O2 H2B 107.7 . . ?
H3A O3 H3B 107.7 . . ?
H4A O4 H4B 107.7 . . ?
C6 S1 C7 89.30(19) . . ?
C31 S2 C32 90.1(2) . . ?
C51 S3 C57 88.3(2) . . ?
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 N3 1.984(3) . ?
Cu1 N4 1.993(3) . ?
Cu1 N2 2.175(3) . ?
Cu1 Cl2 2.3157(11) . ?
Cu1 Cl1 2.3544(10) . ?
Cu2 N8 1.969(3) . ?
Cu2 N7 1.982(3) . ?
Cu2 N6 2.242(3) . ?
Cu2 Cl3 2.2766(11) . ?
Cu2 Cl4 2.3634(12) . ?
Cu3 N12 2.002(3) . ?
Cu3 N11 2.008(3) . ?
Cu3 N10 2.090(3) . ?
Cu3 Cl6 2.2600(12) . ?
Cu3 Cl5 2.4805(12) . ?
C1 C6 1.382(6) . ?
C1 N1 1.385(5) . ?
C1 C2 1.387(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 S1 1.736(4) . ?
C7 N1 1.303(5) . ?
C7 C8 1.475(5) . ?
C7 S1 1.740(4) . ?
C8 C9 1.365(5) . ?
C8 C13 1.386(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 N2 1.454(4) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.488(4) . ?
C14 C15 1.496(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.359(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 N3 1.341(4) . ?
C19 H19 0.9300 . ?
C20 N2 1.488(4) . ?
C20 C21 1.495(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N4 1.344(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.376(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(6) . ?
C24 H24 0.9300 . ?
C25 N4 1.349(5) . ?
C25 H25 0.9300 . ?
C26 C31 1.383(5) . ?
C26 N5 1.390(5) . ?
C26 C27 1.396(6) . ?
C27 C28 1.367(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(6) . ?
C30 H30 0.9300 . ?
C31 S2 1.731(4) . ?
C32 N5 1.311(5) . ?
C32 C33 1.458(5) . ?
C32 S2 1.752(4) . ?
C33 C38 1.390(5) . ?
C33 C34 1.391(5) . ?
C34 C35 1.367(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(5) . ?
C36 N6 1.444(5) . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N6 1.482(4) . ?
C39 C40 1.515(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N7 1.338(5) . ?
C40 C41 1.382(5) . ?
C41 C42 1.390(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(5) . ?
C43 H43 0.9300 . ?
C44 N7 1.344(5) . ?
C44 H44 0.9300 . ?
C45 N6 1.486(5) . ?
C45 C46 1.508(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N8 1.352(5) . ?
C46 C47 1.376(5) . ?
C47 C48 1.383(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.373(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(6) . ?
C49 H49 0.9300 . ?
C50 N8 1.348(5) . ?
C50 H50 0.9300 . ?
C51 C56 1.379(6) . ?
C51 C52 1.403(6) . ?
C51 S3 1.729(4) . ?
C52 C53 1.381(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.395(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.356(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(6) . ?
C55 H55 0.9300 . ?
C56 N9 1.400(5) . ?
C57 N9 1.296(5) . ?
C57 C58 1.481(5) . ?
C57 S3 1.755(4) . ?
C58 C59 1.373(6) . ?
C58 C63 1.377(5) . ?
C59 C60 1.368(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.374(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(5) . ?
C61 N10 1.470(5) . ?
C62 C63 1.371(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N10 1.479(5) . ?
C64 C65 1.500(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 N11 1.345(5) . ?
C65 C66 1.392(6) . ?
C66 C67 1.371(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.354(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.388(6) . ?
C68 H68 0.9300 . ?
C69 N11 1.331(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.487(6) . ?
C70 N10 1.499(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 N12 1.344(5) . ?
C71 C72 1.382(6) . ?
C72 C73 1.373(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.360(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.368(7) . ?
C74 H74 0.9300 . ?
C75 N12 1.331(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.55(2) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 N13 1.251(18) . ?
N13 N13 1.74(3) 2_766 ?
O1 H1A 0.8200 . ?
O1 H1B 0.8199 . ?
O2 H2A 0.8200 . ?
O2 H2B 0.8199 . ?
O3 H3A 0.8201 . ?
O3 H3B 0.8200 . ?
O4 H4A 0.8200 . ?
O4 H4B 0.8201 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.9(7) . . . . ?
N1 C1 C2 C3 -178.2(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 S1 179.6(3) . . . . ?
N1 C1 C6 C5 178.5(4) . . . . ?
C2 C1 C6 C5 -1.6(7) . . . . ?
N1 C1 C6 S1 -0.3(5) . . . . ?
C2 C1 C6 S1 179.7(3) . . . . ?
N1 C7 C8 C9 -167.3(4) . . . . ?
S1 C7 C8 C9 15.2(5) . . . . ?
N1 C7 C8 C13 13.8(6) . . . . ?
S1 C7 C8 C13 -163.7(3) . . . . ?
C13 C8 C9 C10 3.4(6) . . . . ?
C7 C8 C9 C10 -175.5(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C9 C10 C11 N2 179.8(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
N2 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C8 2.0(7) . . . . ?
C9 C8 C13 C12 -3.5(7) . . . . ?
C7 C8 C13 C12 175.4(4) . . . . ?
N2 C14 C15 N3 40.8(4) . . . . ?
N2 C14 C15 C16 -141.8(3) . . . . ?
N3 C15 C16 C17 2.3(5) . . . . ?
C14 C15 C16 C17 -175.0(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C17 C18 C19 N3 1.3(6) . . . . ?
N2 C20 C21 N4 -31.6(4) . . . . ?
N2 C20 C21 C22 150.5(3) . . . . ?
N4 C21 C22 C23 0.1(6) . . . . ?
C20 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 N4 0.3(7) . . . . ?
C31 C26 C27 C28 -2.2(7) . . . . ?
N5 C26 C27 C28 -180.0(5) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C26 -0.7(7) . . . . ?
C29 C30 C31 S2 178.5(4) . . . . ?
N5 C26 C31 C30 179.9(4) . . . . ?
C27 C26 C31 C30 2.0(7) . . . . ?
N5 C26 C31 S2 0.6(5) . . . . ?
C27 C26 C31 S2 -177.4(4) . . . . ?
N5 C32 C33 C38 143.2(4) . . . . ?
S2 C32 C33 C38 -37.0(5) . . . . ?
N5 C32 C33 C34 -35.9(6) . . . . ?
S2 C32 C33 C34 143.9(3) . . . . ?
C38 C33 C34 C35 1.8(6) . . . . ?
C32 C33 C34 C35 -179.1(4) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 -2.3(6) . . . . ?
C34 C35 C36 N6 177.9(3) . . . . ?
C35 C36 C37 C38 2.5(6) . . . . ?
N6 C36 C37 C38 -177.7(3) . . . . ?
C36 C37 C38 C33 -0.6(6) . . . . ?
C34 C33 C38 C37 -1.6(6) . . . . ?
C32 C33 C38 C37 179.3(4) . . . . ?
N6 C39 C40 N7 -41.1(4) . . . . ?
N6 C39 C40 C41 141.7(4) . . . . ?
N7 C40 C41 C42 -1.5(6) . . . . ?
C39 C40 C41 C42 175.5(3) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
C42 C43 C44 N7 -2.4(6) . . . . ?
N6 C45 C46 N8 25.9(5) . . . . ?
N6 C45 C46 C47 -155.3(3) . . . . ?
N8 C46 C47 C48 0.9(6) . . . . ?
C45 C46 C47 C48 -177.8(4) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C49 C50 N8 -0.7(7) . . . . ?
C56 C51 C52 C53 1.2(7) . . . . ?
S3 C51 C52 C53 -178.2(4) . . . . ?
C51 C52 C53 C54 0.1(8) . . . . ?
C52 C53 C54 C55 -1.4(8) . . . . ?
C53 C54 C55 C56 1.3(8) . . . . ?
C52 C51 C56 C55 -1.3(7) . . . . ?
S3 C51 C56 C55 178.2(4) . . . . ?
C52 C51 C56 N9 179.5(4) . . . . ?
S3 C51 C56 N9 -1.0(5) . . . . ?
C54 C55 C56 C51 0.0(7) . . . . ?
C54 C55 C56 N9 179.1(4) . . . . ?
N9 C57 C58 C59 -162.1(5) . . . . ?
S3 C57 C58 C59 15.6(6) . . . . ?
N9 C57 C58 C63 17.0(7) . . . . ?
S3 C57 C58 C63 -165.4(3) . . . . ?
C63 C58 C59 C60 -3.2(8) . . . . ?
C57 C58 C59 C60 175.8(5) . . . . ?
C58 C59 C60 C61 1.5(8) . . . . ?
C59 C60 C61 C62 0.8(7) . . . . ?
C59 C60 C61 N10 -179.6(5) . . . . ?
C60 C61 C62 C63 -1.4(7) . . . . ?
N10 C61 C62 C63 179.0(4) . . . . ?
C61 C62 C63 C58 -0.4(7) . . . . ?
C59 C58 C63 C62 2.7(7) . . . . ?
C57 C58 C63 C62 -176.4(4) . . . . ?
N10 C64 C65 N11 31.0(4) . . . . ?
N10 C64 C65 C66 -153.0(3) . . . . ?
N11 C65 C66 C67 0.2(6) . . . . ?
C64 C65 C66 C67 -175.6(4) . . . . ?
C65 C66 C67 C68 -0.1(6) . . . . ?
C66 C67 C68 C69 -0.6(7) . . . . ?
C67 C68 C69 N11 1.3(7) . . . . ?
N10 C70 C71 N12 -25.3(5) . . . . ?
N10 C70 C71 C72 155.9(4) . . . . ?
N12 C71 C72 C73 0.4(6) . . . . ?
C70 C71 C72 C73 179.1(4) . . . . ?
C71 C72 C73 C74 0.9(7) . . . . ?
C72 C73 C74 C75 -0.8(8) . . . . ?
C73 C74 C75 N12 -0.5(8) . . . . ?
C8 C7 N1 C1 -178.2(3) . . . . ?
S1 C7 N1 C1 -0.7(4) . . . . ?
C6 C1 N1 C7 0.6(5) . . . . ?
C2 C1 N1 C7 -179.3(4) . . . . ?
C10 C11 N2 C14 -137.7(3) . . . . ?
C12 C11 N2 C14 42.0(5) . . . . ?
C10 C11 N2 C20 92.7(4) . . . . ?
C12 C11 N2 C20 -87.6(4) . . . . ?
C10 C11 N2 Cu1 -24.6(4) . . . . ?
C12 C11 N2 Cu1 155.0(3) . . . . ?
C15 C14 N2 C11 73.6(4) . . . . ?
C15 C14 N2 C20 -157.9(3) . . . . ?
C15 C14 N2 Cu1 -49.0(3) . . . . ?
C21 C20 N2 C11 -84.4(4) . . . . ?
C21 C20 N2 C14 146.4(3) . . . . ?
C21 C20 N2 Cu1 40.0(3) . . . . ?
N3 Cu1 N2 C11 -84.5(2) . . . . ?
N4 Cu1 N2 C11 91.4(2) . . . . ?
Cl2 Cu1 N2 C11 5.0(3) . . . . ?
Cl1 Cu1 N2 C11 -176.1(2) . . . . ?
N3 Cu1 N2 C14 36.4(2) . . . . ?
N4 Cu1 N2 C14 -147.7(2) . . . . ?
Cl2 Cu1 N2 C14 125.93(18) . . . . ?
Cl1 Cu1 N2 C14 -55.2(2) . . . . ?
N3 Cu1 N2 C20 153.5(2) . . . . ?
N4 Cu1 N2 C20 -30.6(2) . . . . ?
Cl2 Cu1 N2 C20 -117.0(2) . . . . ?
Cl1 Cu1 N2 C20 61.9(2) . . . . ?
C18 C19 N3 C15 1.4(5) . . . . ?
C18 C19 N3 Cu1 -177.8(3) . . . . ?
C16 C15 N3 C19 -3.2(5) . . . . ?
C14 C15 N3 C19 174.3(3) . . . . ?
C16 C15 N3 Cu1 176.0(3) . . . . ?
C14 C15 N3 Cu1 -6.5(4) . . . . ?
N4 Cu1 N3 C19 149.0(4) . . . . ?
N2 Cu1 N3 C19 161.2(3) . . . . ?
Cl2 Cu1 N3 C19 27.7(3) . . . . ?
Cl1 Cu1 N3 C19 -90.3(3) . . . . ?
N4 Cu1 N3 C15 -30.1(5) . . . . ?
N2 Cu1 N3 C15 -17.9(2) . . . . ?
Cl2 Cu1 N3 C15 -151.5(2) . . . . ?
Cl1 Cu1 N3 C15 90.5(2) . . . . ?
C22 C21 N4 C25 0.1(5) . . . . ?
C20 C21 N4 C25 -177.9(3) . . . . ?
C22 C21 N4 Cu1 -178.6(3) . . . . ?
C20 C21 N4 Cu1 3.4(4) . . . . ?
C24 C25 N4 C21 -0.3(6) . . . . ?
C24 C25 N4 Cu1 178.3(3) . . . . ?
N3 Cu1 N4 C21 28.3(5) . . . . ?
N2 Cu1 N4 C21 16.1(2) . . . . ?
Cl2 Cu1 N4 C21 149.9(2) . . . . ?
Cl1 Cu1 N4 C21 -92.2(2) . . . . ?
N3 Cu1 N4 C25 -150.3(4) . . . . ?
N2 Cu1 N4 C25 -162.5(3) . . . . ?
Cl2 Cu1 N4 C25 -28.7(3) . . . . ?
Cl1 Cu1 N4 C25 89.2(3) . . . . ?
C33 C32 N5 C26 -178.3(4) . . . . ?
S2 C32 N5 C26 1.9(5) . . . . ?
C31 C26 N5 C32 -1.7(5) . . . . ?
C27 C26 N5 C32 176.2(4) . . . . ?
C37 C36 N6 C39 -14.2(5) . . . . ?
C35 C36 N6 C39 165.6(3) . . . . ?
C37 C36 N6 C45 118.2(4) . . . . ?
C35 C36 N6 C45 -62.0(4) . . . . ?
C37 C36 N6 Cu2 -125.1(3) . . . . ?
C35 C36 N6 Cu2 54.8(4) . . . . ?
C40 C39 N6 C36 -71.0(4) . . . . ?
C40 C39 N6 C45 156.9(3) . . . . ?
C40 C39 N6 Cu2 49.6(3) . . . . ?
C46 C45 N6 C36 91.3(4) . . . . ?
C46 C45 N6 C39 -135.1(3) . . . . ?
C46 C45 N6 Cu2 -31.8(3) . . . . ?
N8 Cu2 N6 C36 -97.9(2) . . . . ?
N7 Cu2 N6 C36 83.9(2) . . . . ?
Cl3 Cu2 N6 C36 -8.0(3) . . . . ?
Cl4 Cu2 N6 C36 173.2(2) . . . . ?
N8 Cu2 N6 C39 140.1(2) . . . . ?
N7 Cu2 N6 C39 -38.1(2) . . . . ?
Cl3 Cu2 N6 C39 -130.04(19) . . . . ?
Cl4 Cu2 N6 C39 51.2(2) . . . . ?
N8 Cu2 N6 C45 24.4(2) . . . . ?
N7 Cu2 N6 C45 -153.8(2) . . . . ?
Cl3 Cu2 N6 C45 114.2(2) . . . . ?
Cl4 Cu2 N6 C45 -64.6(2) . . . . ?
C41 C40 N7 C44 1.7(5) . . . . ?
C39 C40 N7 C44 -175.6(3) . . . . ?
C41 C40 N7 Cu2 -179.0(3) . . . . ?
C39 C40 N7 Cu2 3.7(4) . . . . ?
C43 C44 N7 C40 0.3(6) . . . . ?
C43 C44 N7 Cu2 -178.9(3) . . . . ?
N8 Cu2 N7 C40 14.8(6) . . . . ?
N6 Cu2 N7 C40 20.4(3) . . . . ?
Cl3 Cu2 N7 C40 140.8(2) . . . . ?
Cl4 Cu2 N7 C40 -88.0(3) . . . . ?
N8 Cu2 N7 C44 -166.0(4) . . . . ?
N6 Cu2 N7 C44 -160.3(3) . . . . ?
Cl3 Cu2 N7 C44 -39.9(3) . . . . ?
Cl4 Cu2 N7 C44 91.3(3) . . . . ?
C49 C50 N8 C46 1.3(6) . . . . ?
C49 C50 N8 Cu2 -178.8(3) . . . . ?
C47 C46 N8 C50 -1.4(5) . . . . ?
C45 C46 N8 C50 177.3(3) . . . . ?
C47 C46 N8 Cu2 178.7(3) . . . . ?
C45 C46 N8 Cu2 -2.5(4) . . . . ?
N7 Cu2 N8 C50 172.9(4) . . . . ?
N6 Cu2 N8 C50 167.3(3) . . . . ?
Cl3 Cu2 N8 C50 46.5(3) . . . . ?
Cl4 Cu2 N8 C50 -84.2(3) . . . . ?
N7 Cu2 N8 C46 -7.2(6) . . . . ?
N6 Cu2 N8 C46 -12.9(3) . . . . ?
Cl3 Cu2 N8 C46 -133.6(3) . . . . ?
Cl4 Cu2 N8 C46 95.6(3) . . . . ?
C58 C57 N9 C56 178.2(4) . . . . ?
S3 C57 N9 C56 0.4(5) . . . . ?
C51 C56 N9 C57 0.4(5) . . . . ?
C55 C56 N9 C57 -178.7(4) . . . . ?
C60 C61 N10 C64 48.9(5) . . . . ?
C62 C61 N10 C64 -131.5(4) . . . . ?
C60 C61 N10 C70 -78.5(5) . . . . ?
C62 C61 N10 C70 101.1(4) . . . . ?
C60 C61 N10 Cu3 165.1(4) . . . . ?
C62 C61 N10 Cu3 -15.3(5) . . . . ?
C65 C64 N10 C61 77.6(4) . . . . ?
C65 C64 N10 C70 -156.1(3) . . . . ?
C65 C64 N10 Cu3 -43.0(3) . . . . ?
C71 C70 N10 C61 -81.6(4) . . . . ?
C71 C70 N10 C64 150.9(3) . . . . ?
C71 C70 N10 Cu3 38.5(3) . . . . ?
N12 Cu3 N10 C61 88.2(2) . . . . ?
N11 Cu3 N10 C61 -87.5(2) . . . . ?
Cl6 Cu3 N10 C61 0.2(4) . . . . ?
Cl5 Cu3 N10 C61 -179.6(2) . . . . ?
N12 Cu3 N10 C64 -150.2(3) . . . . ?
N11 Cu3 N10 C64 34.2(2) . . . . ?
Cl6 Cu3 N10 C64 121.8(2) . . . . ?
Cl5 Cu3 N10 C64 -57.9(2) . . . . ?
N12 Cu3 N10 C70 -31.7(2) . . . . ?
N11 Cu3 N10 C70 152.7(2) . . . . ?
Cl6 Cu3 N10 C70 -119.6(2) . . . . ?
Cl5 Cu3 N10 C70 60.6(2) . . . . ?
C68 C69 N11 C65 -1.1(6) . . . . ?
C68 C69 N11 Cu3 175.7(3) . . . . ?
C66 C65 N11 C69 0.4(5) . . . . ?
C64 C65 N11 C69 176.5(3) . . . . ?
C66 C65 N11 Cu3 -176.8(3) . . . . ?
C64 C65 N11 Cu3 -0.8(4) . . . . ?
N12 Cu3 N11 C69 150.4(4) . . . . ?
N10 Cu3 N11 C69 163.6(3) . . . . ?
Cl6 Cu3 N11 C69 11.2(3) . . . . ?
Cl5 Cu3 N11 C69 -96.4(3) . . . . ?
N12 Cu3 N11 C65 -32.6(5) . . . . ?
N10 Cu3 N11 C65 -19.5(2) . . . . ?
Cl6 Cu3 N11 C65 -171.9(2) . . . . ?
Cl5 Cu3 N11 C65 80.6(2) . . . . ?
C74 C75 N12 C71 1.8(7) . . . . ?
C74 C75 N12 Cu3 -175.6(4) . . . . ?
C72 C71 N12 C75 -1.7(6) . . . . ?
C70 C71 N12 C75 179.5(4) . . . . ?
C72 C71 N12 Cu3 176.0(3) . . . . ?
C70 C71 N12 Cu3 -2.8(4) . . . . ?
N11 Cu3 N12 C75 -149.1(4) . . . . ?
N10 Cu3 N12 C75 -162.2(4) . . . . ?
Cl6 Cu3 N12 C75 -9.9(4) . . . . ?
Cl5 Cu3 N12 C75 97.8(4) . . . . ?
N11 Cu3 N12 C71 33.5(5) . . . . ?
N10 Cu3 N12 C71 20.3(3) . . . . ?
Cl6 Cu3 N12 C71 172.7(3) . . . . ?
Cl5 Cu3 N12 C71 -79.7(3) . . . . ?
C76 C77 N13 N13 96(6) . . . 2_766 ?
C5 C6 S1 C7 -178.7(4) . . . . ?
C1 C6 S1 C7 -0.1(3) . . . . ?
N1 C7 S1 C6 0.4(3) . . . . ?
C8 C7 S1 C6 178.1(3) . . . . ?
C30 C31 S2 C32 -178.9(5) . . . . ?
C26 C31 S2 C32 0.4(3) . . . . ?
N5 C32 S2 C31 -1.4(3) . . . . ?
C33 C32 S2 C31 178.8(3) . . . . ?
C56 C51 S3 C57 1.0(3) . . . . ?
C52 C51 S3 C57 -179.6(4) . . . . ?
N9 C57 S3 C51 -0.8(4) . . . . ?
C58 C57 S3 C51 -178.7(4) . . . . ?
