#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:49:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179308 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320570.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_4320570
loop_
_publ_author_name
'Bao-Qing Ma'
'Hao-Ling Sun'
'Song Gao'
'Guang-Xian Xu'
_publ_section_title
;
 Variable Dimensionality from Mononuclear and Trinuclear to One and Two
 Dimensions: A Series of Copper(II) Compounds with 4,4'-Dipyridine Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6247
_journal_page_last               6253
_journal_paper_doi               10.1021/ic0104712
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C100 H104 Cl6 Cu3 N20 O56'
_chemical_formula_weight         2885.35
_chemical_name_systematic
;
   ?
;
_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                 110.4527(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3842(8)
_cell_length_b                   16.5424(4)
_cell_length_c                   20.9112(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5958.6(4)
_computing_molecular_graphics    'Siemens SHELXTL (1990)'
_computing_publication_material  'Siemens SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35373
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2962
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         10407
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1414P)²+2.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                6284
_reflns_number_total             10407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104712_3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320570
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
Cu1 Cu 0.18964(4) 0.47775(4) -0.51597(3) 0.0416(2) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.0000 0.0372(3) Uani 1 2 d S . .
Cl1 Cl 0.48936(19) 0.37387(14) -0.13536(14) 0.1052(9) Uani 1 1 d . . .
Cl2 Cl 1.0880(4) 0.4406(3) 0.9043(3) 0.1047(16) Uani 0.50 1 d PD . .
Cl2' Cl 1.1303(5) 0.4006(4) 0.8562(4) 0.154(3) Uani 0.50 1 d PD . .
Cl3 Cl 0.77513(13) 0.14912(11) 0.37467(10) 0.0794(6) Uani 1 1 d . . .
O1 O 0.1789(3) 0.3426(3) -0.4787(2) 0.0652(13) Uani 1 1 d . . .
O2 O 0.4691(2) -0.0225(2) -0.1182(2) 0.0508(10) Uani 1 1 d . . .
O3 O 0.3022(2) 0.4858(2) -0.4598(2) 0.0503(10) Uani 1 1 d . . .
O4 O 0.5756(3) 0.7872(3) -0.0489(3) 0.100(2) Uani 1 1 d . . .
O5 O 0.5690(2) 0.0905(2) -0.00873(19) 0.0462(10) Uani 1 1 d . . .
O6 O 0.8068(3) 0.5164(3) 0.3153(2) 0.0709(14) Uani 1 1 d . . .
O7 O 0.9366(3) 0.3706(4) 0.4378(2) 0.0773(16) Uani 1 1 d . . .
O8 O 1.2248(4) 0.0144(3) 0.8051(2) 0.0785(16) Uani 1 1 d . . .
O9 O -0.2003(3) 0.1215(3) -0.9485(2) 0.0627(13) Uani 1 1 d . . .
O10 O 0.0807(2) 0.4813(3) -0.5797(2) 0.0554(11) Uani 1 1 d . . .
O11 O 0.1589(3) 0.5238(3) -0.4453(2) 0.0594(12) Uani 1 1 d . . .
O12 O 0.2248(3) 0.4255(3) -0.5824(2) 0.0536(11) Uani 1 1 d . . .
O13 O 0.4137(2) 0.0719(2) -0.00759(19) 0.0422(9) Uani 1 1 d . . .
O14 O 0.2959(3) 0.2786(4) -0.5738(3) 0.0944(18) Uani 1 1 d . . .
O15 O 0.6844(13) 0.0300(14) 0.4888(10) 0.322(11) Uani 1 1 d . . .
O16 O 0.6652(15) -0.0957(11) 0.5511(12) 0.355(13) Uani 1 1 d . . .
O17 O 0.4219(8) 0.3763(6) -0.1869(7) 0.242(8) Uani 1 1 d . . .
O18 O 0.5181(7) 0.2986(5) -0.1270(5) 0.184(5) Uani 1 1 d . . .
O19 O 0.4862(15) 0.4115(17) -0.0854(13) 0.406(17) Uani 1 1 d . . .
O20 O 0.5398(7) 0.4278(7) -0.1488(9) 0.241(7) Uani 1 1 d . . .
O21 O 1.0797(18) 0.4756(17) 0.9642(12) 0.359(16) Uiso 0.50 1 d PD . .
O21' O 1.2173(11) 0.3718(18) 0.8621(14) 0.359(16) Uiso 0.50 1 d PD . .
O22 O 1.0153(8) 0.4333(12) 0.8481(10) 0.209(11) Uani 0.50 1 d PD . .
O22' O 1.0931(11) 0.3936(7) 0.7856(7) 0.33(3) Uani 0.50 1 d PD . .
O23 O 1.1211(7) 0.3583(6) 0.9095(6) 0.236(7) Uani 1 1 d D . .
O24 O 1.1466(6) 0.4879(6) 0.8839(5) 0.204(6) Uani 1 1 d D . .
O25 O 0.7805(5) 0.2158(5) 0.4172(3) 0.132(3) Uani 1 1 d . . .
O26 O 0.8376(4) 0.1567(5) 0.3455(4) 0.118(2) Uani 1 1 d . . .
O27 O 0.7045(4) 0.1521(4) 0.3193(3) 0.101(2) Uani 1 1 d . . .
O28 O 0.7824(6) 0.0727(4) 0.4068(4) 0.137(3) Uani 1 1 d . . .
N1 N 0.2228(3) 0.2941(3) -0.4307(3) 0.0478(12) Uani 1 1 d . . .
N2 N 0.4295(3) 0.0280(3) -0.1677(2) 0.0416(11) Uani 1 1 d . . .
N3 N 0.3341(3) 0.5297(3) -0.4033(2) 0.0403(11) Uani 1 1 d . . .
N4 N 0.5350(3) 0.7467(3) -0.1052(3) 0.0603(15) Uani 1 1 d . . .
N5 N 0.6045(3) 0.1469(3) 0.0379(2) 0.0419(11) Uani 1 1 d . . .
N6 N 0.7774(3) 0.4564(3) 0.2717(3) 0.0512(13) Uani 1 1 d . . .
N7 N 0.9750(3) 0.3223(4) 0.4881(3) 0.0649(16) Uani 1 1 d . . .
N8 N 1.1839(4) 0.0634(3) 0.7555(3) 0.0613(15) Uani 1 1 d . . .
N9 N -0.1577(3) 0.1690(3) -0.8995(2) 0.0467(12) Uani 1 1 d . . .
N10 N 0.0485(3) 0.4301(3) -0.6312(2) 0.0413(11) Uani 1 1 d . . .
C1 C 0.2561(4) 0.3203(4) -0.3667(3) 0.0518(16) Uani 1 1 d . . .
H1A H 0.246(4) 0.368(5) -0.359(3) 0.062 Uiso 1 1 d . . .
C2 C 0.2975(4) 0.2703(4) -0.3161(3) 0.0488(16) Uani 1 1 d . . .
H2A H 0.318(4) 0.284(4) -0.282(4) 0.059 Uiso 1 1 d . . .
C3 C 0.3086(3) 0.1886(3) -0.3280(3) 0.0405(13) Uani 1 1 d . . .
C4 C 0.2755(4) 0.1633(4) -0.3957(3) 0.0525(16) Uani 1 1 d . . .
H4A H 0.271(4) 0.105(4) -0.406(3) 0.063 Uiso 1 1 d . . .
C5 C 0.2323(4) 0.2170(4) -0.4462(3) 0.0580(17) Uani 1 1 d . . .
H5A H 0.207(4) 0.208(4) -0.494(4) 0.070 Uiso 1 1 d . . .
C6 C 0.3506(3) 0.1324(3) -0.2730(3) 0.0383(12) Uani 1 1 d . . .
C7 C 0.3935(4) 0.1599(4) -0.2075(3) 0.0493(15) Uani 1 1 d . . .
H7A H 0.398(4) 0.215(4) -0.196(3) 0.059 Uiso 1 1 d . . .
C8 C 0.4320(4) 0.1084(3) -0.1560(3) 0.0511(16) Uani 1 1 d . . .
H8B H 0.463(4) 0.122(4) -0.109(3) 0.061 Uiso 1 1 d . . .
C9 C 0.3891(4) -0.0005(4) -0.2303(3) 0.0530(17) Uani 1 1 d . . .
H9A H 0.391(4) -0.047(4) -0.242(4) 0.064 Uiso 1 1 d . . .
C10 C 0.3504(4) 0.0493(4) -0.2827(3) 0.0498(15) Uani 1 1 d . . .
H10A H 0.323(4) 0.028(4) -0.327(4) 0.060 Uiso 1 1 d . . .
C11 C 0.3235(4) 0.6105(4) -0.4033(3) 0.0442(14) Uani 1 1 d . . .
H11B H 0.290(4) 0.635(4) -0.437(3) 0.053 Uiso 1 1 d . . .
C12 C 0.3611(3) 0.6545(4) -0.3459(3) 0.0444(14) Uani 1 1 d . . .
H12A H 0.354(4) 0.708(4) -0.340(3) 0.053 Uiso 1 1 d . . .
C13 C 0.4095(3) 0.6178(3) -0.2864(3) 0.0370(12) Uani 1 1 d . . .
C14 C 0.4165(3) 0.5338(3) -0.2884(3) 0.0449(14) Uani 1 1 d . . .
H14A H 0.457(4) 0.504(4) -0.244(3) 0.054 Uiso 1 1 d . . .
C15 C 0.3792(3) 0.4916(4) -0.3468(3) 0.0474(14) Uani 1 1 d . . .
H15A H 0.386(4) 0.429(4) -0.352(3) 0.057 Uiso 1 1 d . . .
C16 C 0.4524(3) 0.6640(3) -0.2235(3) 0.0410(13) Uani 1 1 d . . .
C17 C 0.4556(4) 0.7469(4) -0.2212(4) 0.0519(16) Uani 1 1 d . . .
H17A H 0.435(4) 0.767(4) -0.258(4) 0.062 Uiso 1 1 d . . .
C18 C 0.4970(4) 0.7879(4) -0.1626(4) 0.0578(17) Uani 1 1 d . . .
H18A H 0.490(4) 0.852(5) -0.160(3) 0.069 Uiso 1 1 d . . .
C19 C 0.5338(4) 0.6671(4) -0.1042(4) 0.0643(19) Uani 1 1 d . . .
H19A H 0.567(4) 0.639(4) -0.053(4) 0.077 Uiso 1 1 d . . .
C20 C 0.4926(4) 0.6247(4) -0.1624(3) 0.0513(15) Uani 1 1 d . . .
H20A H 0.496(4) 0.564(4) -0.151(3) 0.062 Uiso 1 1 d . . .
C21 C 0.5919(4) 0.2251(4) 0.0190(3) 0.0582(18) Uani 1 1 d . . .
H21A H 0.565(4) 0.230(4) -0.034(4) 0.070 Uiso 1 1 d . . .
C22 C 0.6287(4) 0.2849(4) 0.0641(3) 0.0603(19) Uani 1 1 d . . .
H22B H 0.622(4) 0.332(5) 0.040(4) 0.072 Uiso 1 1 d . . .
C23 C 0.6775(3) 0.2685(3) 0.1293(3) 0.0405(13) Uani 1 1 d . . .
C24 C 0.6893(4) 0.1865(4) 0.1465(3) 0.0454(14) Uani 1 1 d . . .
H24B H 0.717(4) 0.176(4) 0.185(3) 0.054 Uiso 1 1 d . . .
C25 C 0.6544(3) 0.1277(4) 0.1001(3) 0.0435(14) Uani 1 1 d . . .
H25A H 0.673(3) 0.075(4) 0.121(3) 0.052 Uiso 1 1 d . . .
C26 C 0.7142(3) 0.3335(3) 0.1786(3) 0.0436(13) Uani 1 1 d . . .
C27 C 0.6993(5) 0.4147(4) 0.1614(4) 0.067(2) Uani 1 1 d . . .
H27A H 0.671(4) 0.449(5) 0.114(4) 0.081 Uiso 1 1 d . . .
C28 C 0.7302(5) 0.4737(4) 0.2078(4) 0.066(2) Uani 1 1 d . . .
H28A H 0.712(5) 0.525(5) 0.197(4) 0.080 Uiso 1 1 d . . .
C29 C 0.7943(4) 0.3784(4) 0.2899(3) 0.0507(16) Uani 1 1 d . . .
H29A H 0.822(4) 0.373(4) 0.323(4) 0.061 Uiso 1 1 d . . .
C30 C 0.7638(4) 0.3188(4) 0.2448(3) 0.0474(14) Uani 1 1 d . . .
H30A H 0.779(4) 0.269(4) 0.264(3) 0.057 Uiso 1 1 d . . .
C31 C 1.0116(5) 0.3528(5) 0.5515(4) 0.072(2) Uani 1 1 d . . .
H31B H 1.018(5) 0.402(5) 0.561(4) 0.087 Uiso 1 1 d . . .
C32 C 1.0528(4) 0.3029(5) 0.6039(4) 0.067(2) Uani 1 1 d . . .
H32 H 1.0790 0.3249 0.6467 0.081 Uiso 1 1 calc R . .
C33 C 1.0560(4) 0.2215(4) 0.5944(3) 0.0553(17) Uani 1 1 d . . .
C34 C 1.0193(4) 0.1929(6) 0.5292(4) 0.070(2) Uani 1 1 d . . .
H34B H 1.026(5) 0.135(5) 0.513(4) 0.084 Uiso 1 1 d . . .
C35 C 0.9786(5) 0.2432(5) 0.4772(4) 0.070(2) Uani 1 1 d . . .
H35A H 0.946(4) 0.224(5) 0.425(4) 0.084 Uiso 1 1 d . . .
C36 C 1.0997(4) 0.1671(4) 0.6510(3) 0.0554(17) Uani 1 1 d . . .
C37 C 1.1436(4) 0.1951(4) 0.7159(3) 0.0580(17) Uani 1 1 d . . .
H37A H 1.140(4) 0.248(5) 0.726(4) 0.070 Uiso 1 1 d . . .
C38 C 1.1838(4) 0.1445(5) 0.7657(4) 0.0609(18) Uani 1 1 d . . .
H38A H 1.211(4) 0.162(5) 0.804(4) 0.073 Uiso 1 1 d . . .
C39 C 1.1421(6) 0.0332(5) 0.6947(4) 0.083(3) Uani 1 1 d . . .
H39A H 1.126(5) -0.033(5) 0.687(4) 0.100 Uiso 1 1 d . . .
C40 C 1.1015(6) 0.0832(5) 0.6421(4) 0.077(2) Uani 1 1 d . . .
H40A H 1.069(5) 0.052(5) 0.605(4) 0.092 Uiso 1 1 d . . .
C41 C -0.1257(4) 0.1410(4) -0.8345(3) 0.0512(15) Uani 1 1 d . . .
H41A H -0.145(4) 0.085(4) -0.833(3) 0.061 Uiso 1 1 d . . .
C42 C -0.0821(4) 0.1914(4) -0.7832(3) 0.0475(15) Uani 1 1 d . . .
H42A H -0.061(4) 0.173(4) -0.740(3) 0.057 Uiso 1 1 d . . .
C43 C -0.0713(3) 0.2722(3) -0.7948(3) 0.0384(12) Uani 1 1 d . . .
C44 C -0.1065(3) 0.2992(4) -0.8614(3) 0.0455(14) Uani 1 1 d . . .
H44A H -0.103(3) 0.371(4) -0.872(3) 0.055 Uiso 1 1 d . . .
C45 C -0.1481(4) 0.2470(4) -0.9133(3) 0.0487(15) Uani 1 1 d . . .
H45A H -0.175(4) 0.260(4) -0.960(4) 0.058 Uiso 1 1 d . . .
C46 C -0.0288(3) 0.3279(3) -0.7388(3) 0.0383(12) Uani 1 1 d . . .
C47 C 0.0239(3) 0.2984(4) -0.6773(3) 0.0429(13) Uani 1 1 d . . .
H47A H 0.037(3) 0.239(4) -0.670(3) 0.051 Uiso 1 1 d . . .
C48 C 0.0615(3) 0.3507(4) -0.6248(3) 0.0441(14) Uani 1 1 d . . .
H48A H 0.091(4) 0.335(4) -0.591(3) 0.053 Uiso 1 1 d . . .
C49 C -0.0017(4) 0.4606(4) -0.6897(3) 0.0495(15) Uani 1 1 d . . .
H49A H -0.006(4) 0.521(4) -0.685(3) 0.059 Uiso 1 1 d . . .
C50 C -0.0398(4) 0.4104(3) -0.7432(3) 0.0454(14) Uani 1 1 d . . .
H50A H -0.071(4) 0.432(4) -0.781(3) 0.055 Uiso 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'
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
O11 Cu1 O12 175.80(18) . . ?
O11 Cu1 O10 90.33(19) . . ?
O12 Cu1 O10 92.51(18) . . ?
O11 Cu1 O3 92.50(18) . . ?
O12 Cu1 O3 85.07(17) . . ?
O10 Cu1 O3 172.24(19) . . ?
O11 Cu1 O1 92.33(19) . . ?
O12 Cu1 O1 84.40(18) . . ?
O10 Cu1 O1 93.86(17) . . ?
O3 Cu1 O1 93.24(17) . . ?
O13 Cu2 O13 180.0(3) 3_655 . ?
O13 Cu2 O5 93.45(16) 3_655 3_655 ?
O13 Cu2 O5 86.55(16) . 3_655 ?
O13 Cu2 O5 86.55(16) 3_655 . ?
O13 Cu2 O5 93.45(16) . . ?
O5 Cu2 O5 180.0(3) 3_655 . ?
O13 Cu2 O2 96.87(14) 3_655 3_655 ?
O13 Cu2 O2 83.13(14) . 3_655 ?
O5 Cu2 O2 87.20(15) 3_655 3_655 ?
O5 Cu2 O2 92.80(15) . 3_655 ?
O13 Cu2 O2 83.13(14) 3_655 . ?
O13 Cu2 O2 96.87(14) . . ?
O5 Cu2 O2 92.80(15) 3_655 . ?
O5 Cu2 O2 87.20(15) . . ?
O2 Cu2 O2 180.00(6) 3_655 . ?
O19 Cl1 O17 111.4(15) . . ?
O19 Cl1 O18 119.4(16) . . ?
O17 Cl1 O18 110.3(7) . . ?
O19 Cl1 O20 94.6(13) . . ?
O17 Cl1 O20 108.5(9) . . ?
O18 Cl1 O20 111.3(9) . . ?
O21 Cl2 O22 113.2(13) . . ?
O21 Cl2 O23 118.3(13) . . ?
O22 Cl2 O23 102.9(9) . . ?
O21 Cl2 O24 110.0(12) . . ?
O22 Cl2 O24 111.3(10) . . ?
O23 Cl2 O24 100.4(7) . . ?
O21 Cl2 Cl2' 158.6(13) . . ?
O22 Cl2 Cl2' 88.2(9) . . ?
O23 Cl2 Cl2' 52.6(5) . . ?
O24 Cl2 Cl2' 59.2(5) . . ?
O23 Cl2' O22' 131.3(8) . . ?
O23 Cl2' O24 103.6(8) . . ?
O22' Cl2' O24 115.7(6) . . ?
O23 Cl2' Cl2 58.8(6) . . ?
O22' Cl2' Cl2 121.9(11) . . ?
O24 Cl2' Cl2 57.1(5) . . ?
O23 Cl2' O21' 100.7(10) . . ?
O22' Cl2' O21' 99.1(12) . . ?
O24 Cl2' O21' 100.8(11) . . ?
Cl2 Cl2' O21' 138.3(11) . . ?
O23 Cl2' O22 78.2(8) . . ?
O22' Cl2' O22 80.3(11) . . ?
O24 Cl2' O22 81.4(7) . . ?
Cl2 Cl2' O22 42.6(5) . . ?
O21' Cl2' O22 177.7(12) . . ?
O25 Cl3 O27 109.6(4) . . ?
O25 Cl3 O28 115.3(5) . . ?
O27 Cl3 O28 109.2(5) . . ?
O25 Cl3 O26 107.7(5) . . ?
O27 Cl3 O26 106.5(5) . . ?
O28 Cl3 O26 108.3(5) . . ?
N1 O1 Cu1 135.8(4) . . ?
N2 O2 Cu2 125.5(3) . . ?
N3 O3 Cu1 127.0(3) . . ?
N5 O5 Cu2 127.8(3) . . ?
N10 O10 Cu1 125.6(3) . . ?
Cl2 O22 Cl2' 49.1(6) . . ?
Cl2' O23 Cl2 68.6(5) . . ?
Cl2 O24 Cl2' 63.7(5) . . ?
O1 N1 C1 120.7(5) . . ?
O1 N1 C5 119.5(5) . . ?
C1 N1 C5 119.8(5) . . ?
O2 N2 C9 120.1(5) . . ?
O2 N2 C8 120.2(5) . . ?
C9 N2 C8 119.7(5) . . ?
O3 N3 C15 117.9(5) . . ?
O3 N3 C11 121.3(5) . . ?
C15 N3 C11 120.8(5) . . ?
C19 N4 O4 119.7(6) . . ?
C19 N4 C18 120.9(6) . . ?
O4 N4 C18 119.4(6) . . ?
C25 N5 O5 122.3(5) . . ?
C25 N5 C21 119.9(5) . . ?
O5 N5 C21 117.7(5) . . ?
O6 N6 C28 119.3(5) . . ?
O6 N6 C29 121.4(5) . . ?
C28 N6 C29 119.3(5) . . ?
O7 N7 C35 120.3(6) . . ?
O7 N7 C31 120.1(7) . . ?
C35 N7 C31 119.6(6) . . ?
O8 N8 C39 120.0(6) . . ?
O8 N8 C38 120.8(6) . . ?
C39 N8 C38 119.2(6) . . ?
O9 N9 C45 119.6(5) . . ?
O9 N9 C41 120.5(5) . . ?
C45 N9 C41 119.9(5) . . ?
C48 N10 O10 122.1(5) . . ?
C48 N10 C49 120.1(5) . . ?
O10 N10 C49 117.7(5) . . ?
N1 C1 C2 121.6(6) . . ?
C1 C2 C3 121.9(6) . . ?
C4 C3 C2 115.5(5) . . ?
C4 C3 C6 121.9(5) . . ?
C2 C3 C6 122.6(5) . . ?
C5 C4 C3 120.5(6) . . ?
N1 C5 C4 120.7(6) . . ?
C10 C6 C7 115.9(5) . . ?
C10 C6 C3 122.5(5) . . ?
C7 C6 C3 121.6(5) . . ?
C8 C7 C6 122.1(6) . . ?
N2 C8 C7 119.9(6) . . ?
N2 C9 C10 121.9(6) . . ?
C9 C10 C6 120.6(6) . . ?
N3 C11 C12 119.8(6) . . ?
C11 C12 C13 121.5(6) . . ?
C12 C13 C14 116.4(5) . . ?
C12 C13 C16 122.8(5) . . ?
C14 C13 C16 120.8(5) . . ?
C15 C14 C13 120.8(6) . . ?
N3 C15 C14 120.7(6) . . ?
C17 C16 C20 115.6(5) . . ?
C17 C16 C13 123.3(5) . . ?
C20 C16 C13 121.2(5) . . ?
C16 C17 C18 121.9(6) . . ?
N4 C18 C17 120.0(6) . . ?
N4 C19 C20 120.0(7) . . ?
C19 C20 C16 121.6(6) . . ?
N5 C21 C22 119.9(6) . . ?
C21 C22 C23 122.3(6) . . ?
C22 C23 C24 115.9(5) . . ?
C22 C23 C26 122.0(5) . . ?
C24 C23 C26 122.1(5) . . ?
C25 C24 C23 121.0(5) . . ?
N5 C25 C24 120.8(5) . . ?
C30 C26 C27 115.3(6) . . ?
C30 C26 C23 123.3(5) . . ?
C27 C26 C23 121.3(5) . . ?
C28 C27 C26 120.9(6) . . ?
N6 C28 C27 121.5(7) . . ?
C30 C29 N6 120.3(6) . . ?
C29 C30 C26 122.6(6) . . ?
N7 C31 C32 120.3(8) . . ?
C33 C32 C31 121.2(7) . . ?
C32 C33 C34 116.8(7) . . ?
C32 C33 C36 121.5(7) . . ?
C34 C33 C36 121.6(7) . . ?
C35 C34 C33 121.4(8) . . ?
N7 C35 C34 120.5(8) . . ?
C37 C36 C40 115.2(6) . . ?
C37 C36 C33 123.0(7) . . ?
C40 C36 C33 121.8(6) . . ?
C38 C37 C36 121.6(7) . . ?
C37 C38 N8 121.7(7) . . ?
N8 C39 C40 120.8(8) . . ?
C39 C40 C36 121.4(7) . . ?
N9 C41 C42 120.2(6) . . ?
C41 C42 C43 122.0(6) . . ?
C42 C43 C44 116.2(5) . . ?
C42 C43 C46 122.0(5) . . ?
C44 C43 C46 121.7(5) . . ?
C45 C44 C43 121.4(6) . . ?
N9 C45 C44 120.3(6) . . ?
C50 C46 C47 116.4(5) . . ?
C50 C46 C43 122.6(5) . . ?
C47 C46 C43 121.0(5) . . ?
C48 C47 C46 120.4(6) . . ?
N10 C48 C47 121.1(5) . . ?
N10 C49 C50 120.5(6) . . ?
C49 C50 C46 121.5(6) . . ?
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 O11 1.915(4) . ?
Cu1 O12 1.929(4) . ?
Cu1 O10 1.981(4) . ?
Cu1 O3 1.995(4) . ?
Cu1 O1 2.398(4) . ?
Cu2 O13 1.944(4) 3_655 ?
Cu2 O13 1.944(4) . ?
Cu2 O5 2.012(4) 3_655 ?
Cu2 O5 2.012(4) . ?
Cu2 O2 2.365(4) 3_655 ?
Cu2 O2 2.365(4) . ?
Cl1 O19 1.235(15) . ?
Cl1 O17 1.329(10) . ?
Cl1 O18 1.341(9) . ?
Cl1 O20 1.385(12) . ?
Cl2 O21 1.435(14) . ?
Cl2 O22 1.444(12) . ?
Cl2 O23 1.481(11) . ?
Cl2 O24 1.509(10) . ?
Cl2 Cl2' 1.612(10) . ?
Cl2' O23 1.376(11) . ?
Cl2' O22' 1.400(12) . ?
Cl2' O24 1.545(11) . ?
Cl2' O21' 1.633(14) . ?
Cl2' O22 2.131(19) . ?
Cl3 O25 1.398(6) . ?
Cl3 O27 1.407(6) . ?
Cl3 O28 1.416(7) . ?
Cl3 O26 1.482(7) . ?
O1 N1 1.318(6) . ?
O2 N2 1.331(6) . ?
O3 N3 1.336(6) . ?
O4 N4 1.333(7) . ?
O5 N5 1.342(6) . ?
O6 N6 1.329(6) . ?
O7 N7 1.312(7) . ?
O8 N8 1.324(7) . ?
O9 N9 1.312(6) . ?
O10 N10 1.335(6) . ?
N1 C1 1.335(8) . ?
N1 C5 1.343(8) . ?
N2 C9 1.345(8) . ?
N2 C8 1.350(7) . ?
N3 C15 1.339(8) . ?
N3 C11 1.351(7) . ?
N4 C19 1.319(9) . ?
N4 C18 1.344(9) . ?
N5 C25 1.343(7) . ?
N5 C21 1.350(7) . ?
N6 C28 1.345(9) . ?
N6 C29 1.350(8) . ?
N7 C35 1.334(10) . ?
N7 C31 1.357(10) . ?
N8 C39 1.331(10) . ?
N8 C38 1.360(9) . ?
N9 C45 1.347(8) . ?
N9 C41 1.361(8) . ?
N10 C48 1.332(8) . ?
N10 C49 1.347(7) . ?
C1 C2 1.349(9) . ?
C2 C3 1.403(9) . ?
C3 C4 1.395(8) . ?
C3 C6 1.470(7) . ?
C4 C5 1.396(9) . ?
C6 C10 1.390(8) . ?
C6 C7 1.397(8) . ?
C7 C8 1.361(8) . ?
C9 C10 1.357(9) . ?
C11 C12 1.368(8) . ?
C12 C13 1.390(8) . ?
C13 C14 1.396(8) . ?
C13 C16 1.487(7) . ?
C14 C15 1.367(8) . ?
C16 C17 1.372(8) . ?
C16 C20 1.393(8) . ?
C17 C18 1.373(9) . ?
C19 C20 1.379(9) . ?
C21 C22 1.370(9) . ?
C22 C23 1.372(8) . ?
C23 C24 1.400(8) . ?
C23 C26 1.479(8) . ?
C24 C25 1.366(8) . ?
C26 C30 1.388(8) . ?
C26 C27 1.394(9) . ?
C27 C28 1.353(10) . ?
C29 C30 1.345(9) . ?
C31 C32 1.369(10) . ?
C32 C33 1.366(10) . ?
C33 C34 1.377(10) . ?
C33 C36 1.479(9) . ?
C34 C35 1.367(11) . ?
C36 C37 1.394(10) . ?
C36 C40 1.403(11) . ?
C37 C38 1.340(9) . ?
C39 C40 1.371(11) . ?
C41 C42 1.374(8) . ?
C42 C43 1.385(8) . ?
C43 C44 1.388(8) . ?
C43 C46 1.480(7) . ?
C44 C45 1.389(8) . ?
C46 C50 1.379(8) . ?
C46 C47 1.401(8) . ?
C47 C48 1.378(8) . ?
C49 C50 1.372(8) . ?
