#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012029.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_7012029
loop_
_publ_author_name
'Richardson, Chris'
'Steel, Peter J.'
_publ_section_title
;
 Benzotriazole as a structural component in chelating and bridging
 heterocyclic ligands; ruthenium, palladium, copper and silver
 complexes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              992
_journal_paper_doi               10.1039/b206990c
_journal_year                    2003
_chemical_formula_sum            'C62.5 H47.5 Cl6 Cu4 N18.5 O6'
_chemical_formula_weight         1620.55
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.214(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.585(19)
_cell_length_b                   13.589(6)
_cell_length_c                   24.550(11)
_cell_measurement_temperature    163(2)
_cell_volume                     13415(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60290
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         8759
_refine_ls_number_restraints     395
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                5735
_reflns_number_total             8759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206990c.txt
_cod_data_source_block           3crq7(complex19)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62.50 H47.50 Cl6 Cu4 N18.50 O6'
_cod_database_code               7012029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.164321(19) 0.24244(5) 0.17873(3) 0.0226(2) Uani 1 1 d . . .
Cu2 Cu 0.131761(19) 0.15452(6) 0.26560(3) 0.0228(2) Uani 1 1 d . . .
Cu3 Cu 0.123458(19) 0.04847(5) 0.14872(3) 0.0231(2) Uani 1 1 d . . .
Cu4 Cu 0.087647(19) 0.24769(6) 0.14988(3) 0.0261(2) Uani 1 1 d . . .
Cl1 Cl 0.11976(5) -0.01846(12) 0.23498(7) 0.0389(5) Uani 1 1 d . . .
Cl2 Cl 0.12713(4) 0.38085(12) 0.15263(8) 0.0360(5) Uani 1 1 d . . .
Cl3 Cl 0.16926(4) 0.11029(12) 0.11985(7) 0.0306(4) Uani 1 1 d . . .
Cl4 Cl 0.07330(4) 0.11927(13) 0.08038(7) 0.0356(5) Uani 1 1 d . . .
Cl5 Cl 0.07836(4) 0.22969(13) 0.24242(7) 0.0334(4) Uani 1 1 d . . .
Cl6 Cl 0.18520(4) 0.22325(12) 0.28377(7) 0.0280(4) Uani 1 1 d . . .
O1 O 0.12680(9) 0.1735(3) 0.18620(16) 0.0200(10) Uani 1 1 d . . .
N11 N 0.11245(12) -0.1909(3) 0.04654(18) 0.0256(13) Uani 1 1 d D . .
N21 N 0.10549(13) -0.0983(3) 0.0598(2) 0.0264(13) Uani 1 1 d D . .
N31 N 0.12388(12) -0.0811(3) 0.1130(2) 0.0231(13) Uani 1 1 d D . .
C3A1 C 0.14353(14) -0.1625(4) 0.1362(2) 0.0236(16) Uani 1 1 d D . .
C41 C 0.16724(16) -0.1779(5) 0.1905(2) 0.0347(18) Uani 1 1 d D . .
H41 H 0.1724 -0.1287 0.2197 0.042 Uiso 1 1 calc R . .
C51 C 0.18272(18) -0.2681(5) 0.1995(3) 0.042(2) Uani 1 1 d D . .
H51 H 0.1991 -0.2817 0.2357 0.050 Uiso 1 1 calc R . .
C61 C 0.17485(17) -0.3405(5) 0.1566(3) 0.040(2) Uani 1 1 d D . .
H61 H 0.1856 -0.4026 0.1652 0.048 Uiso 1 1 calc R . .
C71 C 0.15241(16) -0.3255(4) 0.1028(3) 0.0354(19) Uani 1 1 d D . .
H71 H 0.1476 -0.3750 0.0738 0.043 Uiso 1 1 calc R . .
C7A1 C 0.13677(15) -0.2330(4) 0.0926(2) 0.0279(17) Uani 1 1 d D . .
C1'1 C 0.09819(14) -0.2283(4) -0.0117(2) 0.0266(16) Uani 1 1 d D . .
N2'1 N 0.11816(14) -0.2906(4) -0.0241(2) 0.0392(15) Uani 1 1 d D . .
C3'1 C 0.10742(19) -0.3335(6) -0.0774(3) 0.053(2) Uani 1 1 d D . .
H3'1 H 0.1211 -0.3818 -0.0865 0.063 Uiso 1 1 calc R . .
C4'1 C 0.07778(19) -0.3096(5) -0.1181(3) 0.050(2) Uani 1 1 d D . .
H4'1 H 0.0717 -0.3385 -0.1554 0.060 Uiso 1 1 calc R . .
C4A1 C 0.05632(16) -0.2429(5) -0.1050(3) 0.0387(19) Uani 1 1 d D . .
C5'1 C 0.02515(18) -0.2172(6) -0.1444(3) 0.053(2) Uani 1 1 d D . .
H5'1 H 0.0186 -0.2443 -0.1821 0.064 Uiso 1 1 calc R . .
C6'1 C 0.00382(18) -0.1539(6) -0.1301(3) 0.055(2) Uani 1 1 d D . .
H6'1 H -0.0170 -0.1375 -0.1578 0.066 Uiso 1 1 calc R . .
C7'1 C 0.01297(16) -0.1142(6) -0.0747(3) 0.047(2) Uani 1 1 d D . .
H7'1 H -0.0020 -0.0723 -0.0643 0.056 Uiso 1 1 calc R . .
C8'1 C 0.04370(15) -0.1355(5) -0.0348(3) 0.0365(19) Uani 1 1 d D . .
H8'1 H 0.0497 -0.1067 0.0025 0.044 Uiso 1 1 calc R . .
C8A1 C 0.06658(14) -0.1994(5) -0.0482(2) 0.0324(18) Uani 1 1 d D . .
N12 N 0.00325(12) 0.3741(4) 0.0469(2) 0.0380(16) Uani 1 1 d D . .
N22 N 0.03012(13) 0.3136(4) 0.0603(2) 0.0362(15) Uani 1 1 d D . .
N32 N 0.04826(12) 0.3304(4) 0.1137(2) 0.0307(14) Uani 1 1 d D . .
C3A2 C 0.03398(16) 0.4043(5) 0.1365(3) 0.0349(18) Uani 1 1 d D . .
C42 C 0.04503(19) 0.4483(5) 0.1909(3) 0.051(2) Uani 1 1 d D . .
H42 H 0.0653 0.4296 0.2194 0.061 Uiso 1 1 calc R . .
C52 C 0.0249(2) 0.5200(6) 0.2006(4) 0.075(3) Uani 1 1 d D . .
H52 H 0.0309 0.5501 0.2375 0.090 Uiso 1 1 calc R . .
C62 C -0.0044(2) 0.5504(7) 0.1576(4) 0.080(3) Uani 1 1 d D . .
H62 H -0.0169 0.6029 0.1657 0.097 Uiso 1 1 calc R . .
C72 C -0.01537(19) 0.5068(6) 0.1047(4) 0.065(3) Uani 1 1 d D . .
H72 H -0.0358 0.5256 0.0765 0.078 Uiso 1 1 calc R . .
C7A2 C 0.00486(16) 0.4329(5) 0.0939(3) 0.040(2) Uani 1 1 d D . .
C1'2 C -0.02207(16) 0.3703(5) -0.0094(3) 0.044(2) Uani 1 1 d D . .
N2'2 N -0.04382(15) 0.4404(4) -0.0151(3) 0.0552(19) Uani 1 1 d D . .
C3'2 C -0.07044(19) 0.4435(6) -0.0648(4) 0.066(3) Uani 1 1 d D . .
H3'2 H -0.0859 0.4959 -0.0700 0.079 Uiso 1 1 calc R . .
C4'2 C -0.07563(19) 0.3748(6) -0.1068(4) 0.067(3) Uani 1 1 d D . .
H4'2 H -0.0948 0.3785 -0.1401 0.080 Uiso 1 1 calc R . .
C4A2 C -0.05283(17) 0.2986(6) -0.1012(3) 0.055(2) Uani 1 1 d D . .
C5'2 C -0.0580(2) 0.2230(7) -0.1421(3) 0.078(3) Uani 1 1 d D . .
H5'2 H -0.0779 0.2232 -0.1745 0.093 Uiso 1 1 calc R . .
C6'2 C -0.0352(2) 0.1482(7) -0.1368(3) 0.082(3) Uani 1 1 d D . .
H6'2 H -0.0394 0.0971 -0.1647 0.098 Uiso 1 1 calc R . .
C7'2 C -0.00591(19) 0.1489(6) -0.0899(3) 0.064(3) Uani 1 1 d D . .
H7'2 H 0.0103 0.0993 -0.0869 0.077 Uiso 1 1 calc R . .
C8'2 C 0.00013(18) 0.2203(5) -0.0474(3) 0.052(2) Uani 1 1 d D . .
H8'2 H 0.0203 0.2184 -0.0157 0.063 Uiso 1 1 calc R . .
C8A2 C -0.02348(16) 0.2966(5) -0.0506(3) 0.045(2) Uani 1 1 d D . .
N13 N 0.16698(11) 0.0993(4) 0.43658(18) 0.0218(13) Uani 1 1 d D . .
N23 N 0.16678(12) 0.1439(4) 0.38704(19) 0.0255(13) Uani 1 1 d D . .
N33 N 0.13838(12) 0.1247(4) 0.34755(19) 0.0236(13) Uani 1 1 d D . .
C3A3 C 0.11881(13) 0.0672(4) 0.3708(2) 0.0235(16) Uani 1 1 d D . .
C43 C 0.08687(14) 0.0282(5) 0.3457(3) 0.0302(17) Uani 1 1 d D . .
H43 H 0.0742 0.0395 0.3063 0.036 Uiso 1 1 calc R . .
C53 C 0.07486(15) -0.0275(5) 0.3814(3) 0.0339(18) Uani 1 1 d D . .
H53 H 0.0531 -0.0545 0.3665 0.041 Uiso 1 1 calc R . .
C63 C 0.09383(15) -0.0454(5) 0.4392(3) 0.0345(18) Uani 1 1 d D . .
H63 H 0.0846 -0.0856 0.4617 0.041 Uiso 1 1 calc R . .
C73 C 0.12511(15) -0.0075(4) 0.4646(2) 0.0246(16) Uani 1 1 d D . .
H73 H 0.1377 -0.0196 0.5039 0.030 Uiso 1 1 calc R . .
C7A3 C 0.13727(13) 0.0504(4) 0.4285(2) 0.0213(15) Uani 1 1 d D . .
C1'3 C 0.19573(13) 0.1084(5) 0.4886(2) 0.0249(16) Uani 1 1 d D . .
N2'3 N 0.18735(12) 0.1054(4) 0.5353(2) 0.0271(13) Uani 1 1 d D . .
C3'3 C 0.21285(16) 0.1152(5) 0.5868(2) 0.0325(18) Uani 1 1 d D . .
H3'3 H 0.2077 0.1118 0.6216 0.039 Uiso 1 1 calc R . .
C4'3 C 0.24516(16) 0.1294(5) 0.5906(3) 0.0313(18) Uani 1 1 d D . .
H4'3 H 0.2617 0.1380 0.6273 0.038 Uiso 1 1 calc R . .
C4A3 C 0.25405(14) 0.1313(4) 0.5404(2) 0.0270(17) Uani 1 1 d D . .
C5'3 C 0.28716(15) 0.1439(5) 0.5420(3) 0.0356(19) Uani 1 1 d D . .
H5'3 H 0.3042 0.1540 0.5780 0.043 Uiso 1 1 calc R . .
C6'3 C 0.29532(16) 0.1419(5) 0.4920(3) 0.0340(18) Uani 1 1 d D . .
H6'3 H 0.3177 0.1514 0.4937 0.041 Uiso 1 1 calc R . .
C7'3 C 0.27067(16) 0.1259(5) 0.4391(3) 0.0327(18) Uani 1 1 d D . .
H7'3 H 0.2766 0.1227 0.4051 0.039 Uiso 1 1 calc R . .
C8'3 C 0.23797(15) 0.1148(4) 0.4351(3) 0.0291(17) Uani 1 1 d D . .
H8'3 H 0.2216 0.1047 0.3983 0.035 Uiso 1 1 calc R . .
C8A3 C 0.22812(13) 0.1181(4) 0.4857(2) 0.0247(16) Uani 1 1 d D . .
N14 N 0.24470(13) 0.3644(4) 0.1500(3) 0.0444(18) Uani 1 1 d D . .
N24 N 0.21954(14) 0.2985(4) 0.1393(2) 0.0388(16) Uani 1 1 d D . .
N34 N 0.20327(12) 0.3184(4) 0.1746(2) 0.0263(13) Uani 1 1 d D . .
C3A4 C 0.21796(14) 0.3981(4) 0.2092(2) 0.0267(17) Uani 1 1 d D . .
C44 C 0.20974(17) 0.4469(4) 0.2527(3) 0.0364(19) Uani 1 1 d D . .
H44 H 0.1915 0.4271 0.2644 0.044 Uiso 1 1 calc R . .
C54 C 0.22957(19) 0.5254(5) 0.2775(3) 0.049(2) Uani 1 1 d D . .
H54 H 0.2247 0.5610 0.3071 0.059 Uiso 1 1 calc R . .
C64 C 0.25654(19) 0.5553(5) 0.2611(3) 0.051(2) Uani 1 1 d D . .
H64 H 0.2693 0.6103 0.2799 0.061 Uiso 1 1 calc R . .
C74 C 0.26522(17) 0.5082(5) 0.2190(3) 0.051(2) Uani 1 1 d D . .
H74 H 0.2838 0.5275 0.2082 0.061 Uiso 1 1 calc R . .
C7A4 C 0.24456(15) 0.4287(4) 0.1928(3) 0.0337(18) Uani 1 1 d D . .
C1'4 C 0.27182(18) 0.3550(6) 0.1261(3) 0.060(3) Uani 1 1 d D . .
N2'4 N 0.30101(17) 0.3438(6) 0.1644(3) 0.079(2) Uani 1 1 d D . .
C3'4 C 0.3276(2) 0.3371(8) 0.1444(4) 0.093(4) Uani 1 1 d D . .
H3'4 H 0.3493 0.3279 0.1712 0.112 Uiso 1 1 calc R . .
C4'4 C 0.3233(2) 0.3434(7) 0.0869(4) 0.084(4) Uani 1 1 d D . .
H4'4 H 0.3422 0.3378 0.0746 0.100 Uiso 1 1 calc R . .
C4A4 C 0.2924(2) 0.3577(6) 0.0461(4) 0.065(3) Uani 1 1 d D . .
C5'4 C 0.2858(3) 0.3643(7) -0.0128(5) 0.107(5) Uani 1 1 d D . .
H5'4 H 0.3038 0.3577 -0.0273 0.129 Uiso 1 1 calc R . .
C6'4 C 0.2538(3) 0.3801(7) -0.0523(4) 0.096(5) Uani 1 1 d D . .
H6'4 H 0.2505 0.3853 -0.0924 0.115 Uiso 1 1 calc R . .
C7'4 C 0.2271(3) 0.3882(6) -0.0319(4) 0.134(6) Uani 1 1 d D . .
H7'4 H 0.2054 0.3994 -0.0582 0.161 Uiso 1 1 calc R . .
C8'4 C 0.2319(2) 0.3800(5) 0.0263(3) 0.055(3) Uani 1 1 d D . .
H8'4 H 0.2133 0.3849 0.0393 0.066 Uiso 1 1 calc R . .
C8A4 C 0.2641(2) 0.3643(5) 0.0674(3) 0.065(3) Uani 1 1 d D . .
N91 N 0.0186(6) -0.1718(14) 0.2602(9) 0.25(3) Uani 0.50 1 d PD . .
C91 C 0.0525(7) -0.2108(19) 0.2833(12) 0.150(11) Uani 0.50 1 d PDU . .
H91A H 0.0555 -0.2634 0.2581 0.225 Uiso 0.50 1 calc PR . .
H91B H 0.0563 -0.2371 0.3221 0.225 Uiso 0.50 1 calc PR . .
H91C H 0.0685 -0.1579 0.2851 0.225 Uiso 0.50 1 calc PR . .
O91 O 0.0000 -0.2420(15) 0.2500 0.208(9) Uani 1 2 d SDU . .
O92 O 0.0000 -0.101(2) 0.2500 0.283(14) Uani 1 2 d SDU . .
N92 N 0.1352(6) -0.5283(12) -0.1819(7) 0.389(17) Uani 1 1 d DU . .
C92 C 0.1272(5) -0.6030(12) -0.2278(7) 0.189(7) Uani 1 1 d DU . .
H92A H 0.1478 -0.6343 -0.2287 0.284 Uiso 1 1 calc R . .
H92B H 0.1160 -0.5716 -0.2651 0.284 Uiso 1 1 calc R . .
H92C H 0.1126 -0.6530 -0.2202 0.284 Uiso 1 1 calc R . .
O93 O 0.1642(5) -0.5414(17) -0.1695(9) 0.349(11) Uani 1 1 d DU . .
O94 O 0.1077(6) -0.5022(19) -0.1862(10) 0.470(15) Uani 1 1 d DU . .
N93 N 0.1153(4) -0.6314(15) -0.0305(10) 1.04(8) Uani 1 1 d DU . .
C93 C 0.0945(7) -0.683(2) -0.0827(12) 0.426(19) Uani 1 1 d DU . .
H93A H 0.0945 -0.6459 -0.1170 0.639 Uiso 1 1 calc R . .
H93B H 0.0716 -0.6880 -0.0820 0.639 Uiso 1 1 calc R . .
H93C H 0.1034 -0.7490 -0.0840 0.639 Uiso 1 1 calc R . .
O95 O 0.1128(5) -0.6919(15) 0.0038(8) 0.318(9) Uani 1 1 d DU . .
O96 O 0.1329(4) -0.5707(13) 0.0014(7) 0.298(8) Uani 1 1 d DU . .
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'
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
O1 Cu1 N34 176.95(19) . . ?
O1 Cu1 Cl3 86.07(13) . . ?
N34 Cu1 Cl3 96.87(15) . . ?
O1 Cu1 Cl2 84.91(13) . . ?
N34 Cu1 Cl2 93.90(16) . . ?
Cl3 Cu1 Cl2 128.01(7) . . ?
O1 Cu1 Cl6 82.65(12) . . ?
N34 Cu1 Cl6 95.15(15) . . ?
Cl3 Cu1 Cl6 119.32(7) . . ?
Cl2 Cu1 Cl6 110.04(7) . . ?
O1 Cu2 N33 175.55(19) . . ?
O1 Cu2 Cl6 85.16(12) . . ?
N33 Cu2 Cl6 94.76(14) . . ?
O1 Cu2 Cl5 85.53(12) . . ?
N33 Cu2 Cl5 97.81(15) . . ?
Cl6 Cu2 Cl5 131.25(7) . . ?
O1 Cu2 Cl1 82.83(12) . . ?
N33 Cu2 Cl1 93.46(15) . . ?
Cl6 Cu2 Cl1 121.58(7) . . ?
Cl5 Cu2 Cl1 104.45(7) . . ?
O1 Cu3 N31 175.45(19) . . ?
O1 Cu3 Cl1 85.81(13) . . ?
N31 Cu3 Cl1 93.89(15) . . ?
O1 Cu3 Cl3 83.91(12) . . ?
N31 Cu3 Cl3 93.07(15) . . ?
Cl1 Cu3 Cl3 133.77(7) . . ?
O1 Cu3 Cl4 83.71(12) . . ?
N31 Cu3 Cl4 100.41(15) . . ?
Cl1 Cu3 Cl4 117.91(8) . . ?
Cl3 Cu3 Cl4 105.54(7) . . ?
O1 Cu4 N32 177.3(2) . . ?
O1 Cu4 Cl4 85.74(13) . . ?
N32 Cu4 Cl4 96.66(16) . . ?
O1 Cu4 Cl5 84.04(13) . . ?
N32 Cu4 Cl5 95.82(16) . . ?
Cl4 Cu4 Cl5 120.81(7) . . ?
O1 Cu4 Cl2 83.75(13) . . ?
N32 Cu4 Cl2 93.78(16) . . ?
Cl4 Cu4 Cl2 124.95(7) . . ?
Cl5 Cu4 Cl2 111.54(7) . . ?
Cu3 Cl1 Cu2 80.67(6) . . ?
Cu1 Cl2 Cu4 79.40(6) . . ?
Cu1 Cl3 Cu3 80.94(6) . . ?
Cu4 Cl4 Cu3 80.54(6) . . ?
Cu2 Cl5 Cu4 80.29(6) . . ?
Cu2 Cl6 Cu1 81.37(5) . . ?
Cu4 O1 Cu2 109.64(19) . . ?
Cu4 O1 Cu1 109.05(19) . . ?
Cu2 O1 Cu1 110.43(19) . . ?
Cu4 O1 Cu3 109.28(19) . . ?
Cu2 O1 Cu3 109.70(19) . . ?
Cu1 O1 Cu3 108.72(19) . . ?
N21 N11 C7A1 110.6(4) . . ?
N21 N11 C1'1 120.6(4) . . ?
C7A1 N11 C1'1 128.3(4) . . ?
N31 N21 N11 107.4(4) . . ?
N21 N31 C3A1 110.5(4) . . ?
N21 N31 Cu3 121.0(4) . . ?
C3A1 N31 Cu3 128.4(4) . . ?
N31 C3A1 C7A1 106.8(4) . . ?
N31 C3A1 C41 131.1(5) . . ?
C7A1 C3A1 C41 122.1(5) . . ?
C51 C41 C3A1 116.4(5) . . ?
C41 C51 C61 121.5(6) . . ?
C71 C61 C51 122.8(6) . . ?
C61 C71 C7A1 116.4(5) . . ?
N11 C7A1 C3A1 104.7(4) . . ?
N11 C7A1 C71 134.4(5) . . ?
C3A1 C7A1 C71 120.8(5) . . ?
N2'1 C1'1 C8A1 126.4(5) . . ?
N2'1 C1'1 N11 111.3(5) . . ?
C8A1 C1'1 N11 122.2(5) . . ?
C1'1 N2'1 C3'1 117.5(5) . . ?
C4'1 C3'1 N2'1 122.4(6) . . ?
C3'1 C4'1 C4A1 120.2(6) . . ?
C4'1 C4A1 C5'1 123.0(6) . . ?
C4'1 C4A1 C8A1 118.4(5) . . ?
C5'1 C4A1 C8A1 118.6(6) . . ?
C6'1 C5'1 C4A1 122.3(6) . . ?
C5'1 C6'1 C7'1 119.6(6) . . ?
C8'1 C7'1 C6'1 120.4(6) . . ?
C7'1 C8'1 C8A1 121.6(6) . . ?
C1'1 C8A1 C8'1 127.5(5) . . ?
C1'1 C8A1 C4A1 115.0(5) . . ?
C8'1 C8A1 C4A1 117.5(5) . . ?
N22 N12 C7A2 110.0(4) . . ?
N22 N12 C1'2 120.8(5) . . ?
C7A2 N12 C1'2 129.2(5) . . ?
N32 N22 N12 108.0(5) . . ?
N22 N32 C3A2 109.9(5) . . ?
N22 N32 Cu4 119.2(4) . . ?
C3A2 N32 Cu4 130.8(4) . . ?
N32 C3A2 C7A2 107.5(5) . . ?
N32 C3A2 C42 130.0(6) . . ?
C7A2 C3A2 C42 122.5(5) . . ?
C52 C42 C3A2 116.0(6) . . ?
C42 C52 C62 122.0(7) . . ?
C72 C62 C52 122.0(7) . . ?
C62 C72 C7A2 116.9(7) . . ?
N12 C7A2 C3A2 104.6(5) . . ?
N12 C7A2 C72 134.8(6) . . ?
C3A2 C7A2 C72 120.5(6) . . ?
N2'2 C1'2 C8A2 125.4(6) . . ?
N2'2 C1'2 N12 110.9(5) . . ?
C8A2 C1'2 N12 123.6(5) . . ?
C1'2 N2'2 C3'2 118.1(6) . . ?
C4'2 C3'2 N2'2 122.5(7) . . ?
C3'2 C4'2 C4A2 120.2(7) . . ?
C4'2 C4A2 C5'2 122.1(7) . . ?
C4'2 C4A2 C8A2 118.4(6) . . ?
C5'2 C4A2 C8A2 119.4(6) . . ?
C6'2 C5'2 C4A2 122.0(7) . . ?
C5'2 C6'2 C7'2 119.0(7) . . ?
C8'2 C7'2 C6'2 121.4(7) . . ?
C7'2 C8'2 C8A2 121.0(6) . . ?
C1'2 C8A2 C8'2 127.8(6) . . ?
C1'2 C8A2 C4A2 115.1(6) . . ?
C8'2 C8A2 C4A2 117.0(6) . . ?
N23 N13 C7A3 110.5(4) . . ?
N23 N13 C1'3 120.3(4) . . ?
C7A3 N13 C1'3 129.2(4) . . ?
N33 N23 N13 107.9(4) . . ?
N23 N33 C3A3 109.9(4) . . ?
N23 N33 Cu2 120.1(3) . . ?
C3A3 N33 Cu2 128.8(4) . . ?
C7A3 C3A3 N33 107.1(4) . . ?
C7A3 C3A3 C43 121.8(5) . . ?
N33 C3A3 C43 131.0(5) . . ?
C53 C43 C3A3 115.9(5) . . ?
C43 C53 C63 121.9(6) . . ?
C73 C63 C53 122.9(5) . . ?
C63 C73 C7A3 115.3(5) . . ?
N13 C7A3 C3A3 104.5(4) . . ?
N13 C7A3 C73 133.4(5) . . ?
C3A3 C7A3 C73 122.1(5) . . ?
N2'3 C1'3 C8A3 126.9(5) . . ?
N2'3 C1'3 N13 111.9(5) . . ?
C8A3 C1'3 N13 121.1(5) . . ?
C1'3 N2'3 C3'3 116.2(5) . . ?
C4'3 C3'3 N2'3 123.4(6) . . ?
C3'3 C4'3 C4A3 120.1(5) . . ?
C4'3 C4A3 C5'3 122.3(5) . . ?
C4'3 C4A3 C8A3 118.1(5) . . ?
C5'3 C4A3 C8A3 119.6(5) . . ?
C6'3 C5'3 C4A3 121.0(6) . . ?
C5'3 C6'3 C7'3 120.0(6) . . ?
C8'3 C7'3 C6'3 121.3(6) . . ?
C7'3 C8'3 C8A3 120.8(5) . . ?
C1'3 C8A3 C8'3 127.6(5) . . ?
C1'3 C8A3 C4A3 115.1(5) . . ?
C8'3 C8A3 C4A3 117.2(5) . . ?
N24 N14 C7A4 111.6(4) . . ?
N24 N14 C1'4 122.9(5) . . ?
C7A4 N14 C1'4 124.6(5) . . ?
N34 N24 N14 107.1(4) . . ?
N24 N34 C3A4 109.7(4) . . ?
N24 N34 Cu1 124.3(4) . . ?
C3A4 N34 Cu1 126.1(4) . . ?
C7A4 C3A4 N34 107.6(5) . . ?
C7A4 C3A4 C44 120.9(5) . . ?
N34 C3A4 C44 131.4(5) . . ?
C54 C44 C3A4 115.9(6) . . ?
C44 C54 C64 122.9(6) . . ?
C74 C64 C54 122.3(6) . . ?
C64 C74 C7A4 114.9(6) . . ?
N14 C7A4 C3A4 104.0(5) . . ?
N14 C7A4 C74 132.9(6) . . ?
C3A4 C7A4 C74 123.1(5) . . ?
N2'4 C1'4 C8A4 127.8(7) . . ?
N2'4 C1'4 N14 114.4(6) . . ?
C8A4 C1'4 N14 117.6(6) . . ?
C1'4 N2'4 C3'4 116.9(7) . . ?
C4'4 C3'4 N2'4 121.3(8) . . ?
C3'4 C4'4 C4A4 122.1(8) . . ?
C4'4 C4A4 C5'4 126.0(8) . . ?
C4'4 C4A4 C8A4 116.6(7) . . ?
C5'4 C4A4 C8A4 117.4(7) . . ?
C4A4 C5'4 C6'4 123.4(8) . . ?
C7'4 C6'4 C5'4 119.0(8) . . ?
C8'4 C7'4 C6'4 120.5(9) . . ?
C7'4 C8'4 C8A4 121.7(7) . . ?
C1'4 C8A4 C8'4 126.8(7) . . ?
C1'4 C8A4 C4A4 115.3(7) . . ?
C8'4 C8A4 C4A4 117.9(6) . . ?
O91 N91 O92 104(3) . . ?
O91 N91 N91 52.0(14) . 2 ?
O92 N91 N91 52.1(14) . 2 ?
O91 N91 C91 107(2) . . ?
O92 N91 C91 148.9(19) . . ?
N91 N91 C91 158.4(14) 2 . ?
N91 O91 N91 76(3) . 2 ?
N91 O92 N91 76(3) 2 . ?
O93 N92 O94 168(3) . . ?
O93 N92 C92 93.0(18) . . ?
O94 N92 C92 100(2) . . ?
O95 N93 O96 101.1(19) . . ?
O95 N93 C93 96.8(19) . . ?
O96 N93 C93 162(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.913(4) . ?
Cu1 N34 1.984(5) . ?
Cu1 Cl3 2.3579(19) . ?
Cu1 Cl2 2.4059(19) . ?
Cu1 Cl6 2.449(2) . ?
Cu2 O1 1.908(4) . ?
Cu2 N33 1.980(5) . ?
Cu2 Cl6 2.362(2) . ?
Cu2 Cl5 2.385(2) . ?
Cu2 Cl1 2.470(2) . ?
Cu3 O1 1.915(4) . ?
Cu3 N31 1.970(5) . ?
Cu3 Cl1 2.357(2) . ?
Cu3 Cl3 2.4337(19) . ?
Cu3 Cl4 2.4379(19) . ?
Cu4 O1 1.901(4) . ?
Cu4 N32 1.971(5) . ?
Cu4 Cl4 2.376(2) . ?
Cu4 Cl5 2.443(2) . ?
Cu4 Cl2 2.456(2) . ?
N11 N21 1.357(5) . ?
N11 C7A1 1.380(6) . ?
N11 C1'1 1.450(6) . ?
N21 N31 1.304(5) . ?
N31 C3A1 1.390(6) . ?
C3A1 C7A1 1.394(6) . ?
C3A1 C41 1.400(6) . ?
C41 C51 1.375(7) . ?
C51 C61 1.399(7) . ?
C61 C71 1.367(7) . ?
C71 C7A1 1.407(6) . ?
C1'1 N2'1 1.305(6) . ?
C1'1 C8A1 1.405(7) . ?
N2'1 C3'1 1.366(7) . ?
C3'1 C4'1 1.367(7) . ?
C4'1 C4A1 1.398(7) . ?
C4A1 C5'1 1.405(7) . ?
C4A1 C8A1 1.444(7) . ?
C5'1 C6'1 1.377(8) . ?
C6'1 C7'1 1.394(8) . ?
C7'1 C8'1 1.383(7) . ?
C8'1 C8A1 1.422(7) . ?
N12 N22 1.358(6) . ?
N12 C7A2 1.385(6) . ?
N12 C1'2 1.447(6) . ?
N22 N32 1.306(6) . ?
N32 C3A2 1.384(6) . ?
C3A2 C7A2 1.390(7) . ?
C3A2 C42 1.395(7) . ?
C42 C52 1.371(7) . ?
C52 C62 1.404(8) . ?
C62 C72 1.363(8) . ?
C72 C7A2 1.405(7) . ?
C1'2 N2'2 1.303(6) . ?
C1'2 C8A2 1.410(7) . ?
N2'2 C3'2 1.365(7) . ?
C3'2 C4'2 1.355(8) . ?
C4'2 C4A2 1.395(8) . ?
C4A2 C5'2 1.403(8) . ?
C4A2 C8A2 1.444(7) . ?
C5'2 C6'2 1.383(8) . ?
C6'2 C7'2 1.391(8) . ?
C7'2 C8'2 1.385(7) . ?
C8'2 C8A2 1.429(7) . ?
N13 N23 1.356(5) . ?
N13 C7A3 1.384(6) . ?
N13 C1'3 1.455(6) . ?
N23 N33 1.304(5) . ?
N33 C3A3 1.394(6) . ?
C3A3 C7A3 1.393(6) . ?
C3A3 C43 1.400(6) . ?
C43 C53 1.378(7) . ?
C53 C63 1.404(7) . ?
C63 C73 1.372(7) . ?
C73 C7A3 1.406(6) . ?
C1'3 N2'3 1.309(6) . ?
C1'3 C8A3 1.411(6) . ?
N2'3 C3'3 1.375(6) . ?
C3'3 C4'3 1.362(7) . ?
C4'3 C4A3 1.403(7) . ?
C4A3 C5'3 1.408(7) . ?
C4A3 C8A3 1.443(7) . ?
C5'3 C6'3 1.382(7) . ?
C6'3 C7'3 1.392(7) . ?
C7'3 C8'3 1.372(7) . ?
C8'3 C8A3 1.437(7) . ?
N14 N24 1.354(6) . ?
N14 C7A4 1.369(6) . ?
N14 C1'4 1.463(7) . ?
N24 N34 1.303(6) . ?
N34 C3A4 1.392(6) . ?
C3A4 C7A4 1.385(6) . ?
C3A4 C44 1.396(7) . ?
C44 C54 1.372(7) . ?
C54 C64 1.397(7) . ?
C64 C74 1.366(7) . ?
C74 C7A4 1.408(7) . ?
C1'4 N2'4 1.298(7) . ?
C1'4 C8A4 1.373(7) . ?
N2'4 C3'4 1.376(7) . ?
C3'4 C4'4 1.366(8) . ?
C4'4 C4A4 1.378(8) . ?
C4A4 C5'4 1.381(8) . ?
C4A4 C8A4 1.468(7) . ?
C5'4 C6'4 1.407(9) . ?
C6'4 C7'4 1.388(9) . ?
C7'4 C8'4 1.380(8) . ?
C8'4 C8A4 1.426(7) . ?
N91 O91 1.211(10) . ?
N91 O92 1.214(11) . ?
N91 N91 1.49(5) 2 ?
N91 C91 1.468(10) . ?
O91 N91 1.211(10) 2 ?
O92 N91 1.214(11) 2 ?
N92 O93 1.187(10) . ?
N92 O94 1.195(10) . ?
N92 C92 1.471(10) . ?
N93 O95 1.205(11) . ?
N93 O96 1.213(11) . ?
N93 C93 1.474(11) . ?
