#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013041.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_7013041
loop_
_publ_author_name
'Gudneppanavar Rajsekhar'
'Ajay K. Sah'
'Chebrolu P. Rao'
'Philippe Guionneau'
'Muktha Bharathy'
'T. N. GuruRow'
_publ_section_title
;
 Bis-(μ-saccharide-C-2-oxo) dinuclear Cu(II) complexes of
 4,6-O-butylidene/ethylidene-N-(α-hydroxynaphthylidene/o-hydroxybenzylidene/5-bromo-o-hydroxybenzylidene)-β-D-glucopyranosylamine:
 structural aspects and data correlations
;
_journal_issue                   15
_journal_name_full               'Dalton Trans.'
_journal_page_first              3126
_journal_page_last               3135
_journal_paper_doi               10.1039/b303729k
_journal_year                    2003
_chemical_formula_sum            'C32 H40 Br2 Cu2 N2 O14'
_chemical_formula_weight         963.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                110.07(1)
_cell_angle_beta                 102.19(1)
_cell_angle_gamma                91.21(1)
_cell_formula_units_Z            2
_cell_length_a                   10.488(1)
_cell_length_b                   12.677(1)
_cell_length_c                   14.761(1)
_cell_measurement_reflns_used    18400
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1792.4(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (A.L.Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.487
_exptl_absorpt_correction_T_max  0.6771
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   'Empirical from multiple refl.'
_exptl_absorpt_process_details   'MULABS (Platon2000; cf. Blessing 1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0294
_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)+(0.0248P)²+0.9402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                9165
_reflns_number_total             9701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303729k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7013041
loop_
_symmetry_equiv_pos_as_xyz
'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 0.62749(5) 0.90592(5) 0.40813(3) 0.02560(14) Uani 1 1 d . . .
Cu2 Cu 0.60919(6) 0.81230(5) 0.55931(4) 0.03175(16) Uani 1 1 d . . .
Cu3 Cu 0.80551(6) 0.54391(5) 0.46162(4) 0.02891(15) Uani 1 1 d . . .
Cu4 Cu 0.76956(6) 0.46082(5) 0.61701(4) 0.02880(15) Uani 1 1 d . . .
C2A C 0.7052(5) 1.0503(4) 0.3119(3) 0.0256(11) Uani 1 1 d . . .
C2B C 0.5225(5) 0.6785(4) 0.6640(3) 0.0319(12) Uani 1 1 d . . .
C2C C 0.8578(5) 0.7070(4) 0.3729(3) 0.0277(11) Uani 1 1 d . . .
C2D C 0.6402(5) 0.3590(4) 0.7248(3) 0.0263(11) Uani 1 1 d . . .
C3A C 0.7964(5) 1.1338(4) 0.3128(3) 0.0297(11) Uani 1 1 d . . .
H3A H 0.8537 1.1787 0.3739 0.036 Uiso 1 1 calc R . .
C3B C 0.4447(6) 0.5857(4) 0.6630(3) 0.0366(13) Uani 1 1 d . . .
H3B H 0.4028 0.5297 0.6012 0.044 Uiso 1 1 calc R . .
C3C C 0.9313(6) 0.8032(4) 0.3761(3) 0.0361(13) Uani 1 1 d . . .
H3C H 0.9882 0.8488 0.4371 0.043 Uiso 1 1 calc R . .
C3D C 0.5445(5) 0.2798(4) 0.7235(3) 0.0346(13) Uani 1 1 d . . .
H3D H 0.4948 0.2288 0.6617 0.041 Uiso 1 1 calc R . .
C4A C 0.8049(5) 1.1522(4) 0.2272(3) 0.0302(12) Uani 1 1 d . . .
H4A H 0.8679 1.2085 0.2293 0.036 Uiso 1 1 calc R . .
C4B C 0.4281(5) 0.5744(4) 0.7498(3) 0.0318(12) Uani 1 1 d . . .
H4B H 0.3733 0.5125 0.7476 0.038 Uiso 1 1 calc R . .
C4C C 0.9235(6) 0.8331(4) 0.2949(3) 0.0355(13) Uani 1 1 d . . .
H4C H 0.9760 0.8975 0.2993 0.043 Uiso 1 1 calc R . .
C4D C 0.5207(5) 0.2742(4) 0.8100(3) 0.0336(12) Uani 1 1 d . . .
H4D H 0.4553 0.2198 0.8079 0.040 Uiso 1 1 calc R . .
C5A C 0.7196(5) 1.0871(4) 0.1374(3) 0.0271(11) Uani 1 1 d . . .
C5B C 0.4925(5) 0.6546(4) 0.8404(3) 0.0267(11) Uani 1 1 d . . .
C5C C 0.8385(5) 0.7689(4) 0.2057(3) 0.0295(11) Uani 1 1 d . . .
C5D C 0.5935(5) 0.3491(4) 0.9007(3) 0.0281(11) Uani 1 1 d . . .
C7A C 0.6244(5) 1.0102(4) 0.1335(3) 0.0247(11) Uani 1 1 d . . .
H7A H 0.5644 0.9702 0.0723 0.030 Uiso 1 1 calc R . .
C7B C 0.5703(5) 0.7443(4) 0.8441(3) 0.0262(11) Uani 1 1 d . . .
H7B H 0.6128 0.7984 0.9068 0.031 Uiso 1 1 calc R . .
C7C C 0.7597(5) 0.6787(4) 0.1987(3) 0.0272(11) Uani 1 1 d . . .
H7C H 0.6995 0.6373 0.1380 0.033 Uiso 1 1 calc R . .
C7D C 0.6917(5) 0.4248(4) 0.9061(3) 0.0283(11) Uani 1 1 d . . .
H7D H 0.7424 0.4728 0.9688 0.034 Uiso 1 1 calc R . .
C8A C 0.6139(5) 0.9890(4) 0.2214(3) 0.0244(11) Uani 1 1 d . . .
C8B C 0.5889(5) 0.7583(4) 0.7579(3) 0.0254(11) Uani 1 1 d . . .
C8C C 0.7677(5) 0.6463(4) 0.2833(3) 0.0249(10) Uani 1 1 d . . .
C8D C 0.7181(5) 0.4317(4) 0.8173(3) 0.0258(11) Uani 1 1 d . . .
C9A C 0.5227(5) 0.8969(4) 0.2078(3) 0.0246(11) Uani 1 1 d . . .
H9A H 0.4611 0.8654 0.1458 0.030 Uiso 1 1 calc R . .
C9B C 0.6803(5) 0.8514(4) 0.7692(3) 0.0262(11) Uani 1 1 d . . .
H9B H 0.7257 0.8971 0.8345 0.031 Uiso 1 1 calc R . .
C9C C 0.6843(5) 0.5466(4) 0.2679(3) 0.0248(11) Uani 1 1 d . . .
H9C H 0.6214 0.5150 0.2065 0.030 Uiso 1 1 calc R . .
C9D C 0.8257(5) 0.5103(4) 0.8282(3) 0.0266(11) Uani 1 1 d . . .
H9D H 0.8732 0.5542 0.8934 0.032 Uiso 1 1 calc R . .
C11A C 0.4377(5) 0.7492(4) 0.2539(3) 0.0211(10) Uani 1 1 d . . .
H11A H 0.4869 0.6843 0.2244 0.025 Uiso 1 1 calc R . .
C11B C 0.8069(5) 0.9590(4) 0.7075(3) 0.0247(11) Uani 1 1 d . . .
H11B H 0.8842 0.9185 0.6903 0.030 Uiso 1 1 calc R . .
C11C C 0.6086(4) 0.3950(4) 0.3109(3) 0.0241(10) Uani 1 1 d . . .
H11C H 0.6602 0.3297 0.2874 0.029 Uiso 1 1 calc R . .
C11D C 0.9758(5) 0.5987(4) 0.7654(3) 0.0274(11) Uani 1 1 d . . .
H11D H 1.0479 0.5510 0.7475 0.033 Uiso 1 1 calc R . .
C13A C 0.2500(5) 0.6298(4) 0.1651(3) 0.0243(10) Uani 1 1 d . . .
H13A H 0.3039 0.5687 0.1357 0.029 Uiso 1 1 calc R . .
C13B C 0.9603(5) 1.1065(4) 0.8134(3) 0.0260(11) Uani 1 1 d . . .
H13B H 1.0310 1.0578 0.7941 0.031 Uiso 1 1 calc R . .
C13C C 0.4192(5) 0.2777(4) 0.2164(3) 0.0253(10) Uani 1 1 d . . .
H13C H 0.4720 0.2134 0.1926 0.030 Uiso 1 1 calc R . .
C13D C 1.1364(5) 0.7415(4) 0.8684(3) 0.0274(11) Uani 1 1 d . . .
H13D H 1.2049 0.6906 0.8480 0.033 Uiso 1 1 calc R . .
C14A C 0.2232(5) 0.6214(4) 0.2609(3) 0.0229(10) Uani 1 1 d . . .
H14A H 0.1681 0.6824 0.2886 0.028 Uiso 1 1 calc R . .
C14B C 0.9259(5) 1.1731(4) 0.7444(3) 0.0243(11) Uani 1 1 d . . .
H14B H 0.8547 1.2209 0.7641 0.029 Uiso 1 1 calc R . .
C14C C 0.3795(5) 0.2768(4) 0.3104(3) 0.0279(11) Uani 1 1 d . . .
H14C H 0.3256 0.3406 0.3329 0.034 Uiso 1 1 calc R . .
C14D C 1.1036(5) 0.8098(4) 0.8000(3) 0.0275(11) Uani 1 1 d . . .
H14D H 1.0323 0.8579 0.8191 0.033 Uiso 1 1 calc R . .
C15A C 0.3482(5) 0.6338(4) 0.3382(3) 0.0255(11) Uani 1 1 d . . .
H15A H 0.4025 0.5710 0.3133 0.031 Uiso 1 1 calc R . .
C15B C 0.8786(5) 1.0951(4) 0.6375(3) 0.0280(11) Uani 1 1 d . . .
H15B H 0.9502 1.0490 0.6159 0.034 Uiso 1 1 calc R . .
C15C C 0.5002(5) 0.2891(4) 0.3937(3) 0.0292(11) Uani 1 1 d . . .
H15C H 0.5536 0.2245 0.3723 0.035 Uiso 1 1 calc R . .
C15D C 1.0579(5) 0.7306(4) 0.6927(3) 0.0306(11) Uani 1 1 d . . .
H15D H 1.1285 0.6825 0.6722 0.037 Uiso 1 1 calc R . .
C17A C 0.4209(5) 0.7470(4) 0.3547(3) 0.0238(10) Uani 1 1 d . . .
H17A H 0.3679 0.8092 0.3836 0.029 Uiso 1 1 calc R . .
C17B C 0.7622(5) 1.0177(4) 0.6332(3) 0.0272(11) Uani 1 1 d . . .
H17B H 0.6881 1.0629 0.6506 0.033 Uiso 1 1 calc R . .
C17C C 0.5792(4) 0.3989(4) 0.4109(3) 0.0246(10) Uani 1 1 d . . .
H17C H 0.5270 0.4635 0.4351 0.029 Uiso 1 1 calc R . .
C17D C 0.9377(5) 0.6571(4) 0.6900(3) 0.0254(10) Uani 1 1 d . . .
H17D H 0.8667 0.7062 0.7078 0.030 Uiso 1 1 calc R . .
C20A C 0.0290(5) 0.5105(4) 0.1702(3) 0.0267(11) Uani 1 1 d . . .
H20A H -0.0188 0.5753 0.2022 0.032 Uiso 1 1 calc R . .
C20B C 1.0832(5) 1.3188(4) 0.8575(3) 0.0296(11) Uani 1 1 d . . .
H20B H 1.0120 1.3664 0.8776 0.035 Uiso 1 1 calc R . .
C20C C 0.1872(5) 0.1641(5) 0.2116(3) 0.0318(12) Uani 1 1 d . . .
H20C H 0.1347 0.2282 0.2369 0.038 Uiso 1 1 calc R . .
C20D C 1.2592(5) 0.9561(4) 0.9117(3) 0.0324(12) Uani 1 1 d . . .
H20D H 1.1870 1.0028 0.9311 0.039 Uiso 1 1 calc R . .
C21A C -0.0505(5) 0.3993(4) 0.1503(3) 0.0347(12) Uani 1 1 d . . .
H21A H -0.1356 0.3945 0.1053 0.052 Uiso 1 1 calc R . .
H21B H -0.0641 0.3959 0.2129 0.052 Uiso 1 1 calc R . .
H21C H -0.0028 0.3361 0.1197 0.052 Uiso 1 1 calc R . .
C21B C 1.2012(6) 1.3929(5) 0.8658(4) 0.0424(14) Uani 1 1 d . . .
H21D H 1.1782 1.4362 0.8219 0.064 Uiso 1 1 calc R . .
H21E H 1.2711 1.3462 0.8464 0.064 Uiso 1 1 calc R . .
H21F H 1.2316 1.4451 0.9344 0.064 Uiso 1 1 calc R . .
C21C C 0.1081(6) 0.0543(5) 0.1879(4) 0.0408(14) Uani 1 1 d . . .
H21G H 0.0282 0.0475 0.1369 0.061 Uiso 1 1 calc R . .
H21H H 0.0843 0.0518 0.2479 0.061 Uiso 1 1 calc R . .
H21I H 0.1600 -0.0082 0.1633 0.061 Uiso 1 1 calc R . .
C21D C 1.3763(6) 1.0307(5) 0.9181(4) 0.0436(15) Uani 1 1 d . . .
H21J H 1.4072 1.0838 0.9863 0.065 Uiso 1 1 calc R . .
H21K H 1.3517 1.0729 0.8735 0.065 Uiso 1 1 calc R . .
H21L H 1.4463 0.9843 0.8986 0.065 Uiso 1 1 calc R . .
C23A C 0.1194(5) 0.6183(4) 0.0928(3) 0.0308(12) Uani 1 1 d . . .
H23A H 0.0698 0.6829 0.1195 0.037 Uiso 1 1 calc R . .
H23B H 0.1343 0.6183 0.0287 0.037 Uiso 1 1 calc R . .
C23B C 1.0079(5) 1.1881(5) 0.9193(3) 0.0326(12) Uani 1 1 d . . .
H23C H 0.9376 1.2350 0.9403 0.039 Uiso 1 1 calc R . .
H23D H 1.0338 1.1463 0.9649 0.039 Uiso 1 1 calc R . .
C23C C 0.2948(5) 0.2657(4) 0.1379(3) 0.0303(12) Uani 1 1 d . . .
H23E H 0.2448 0.3314 0.1599 0.036 Uiso 1 1 calc R . .
H23F H 0.3171 0.2627 0.0752 0.036 Uiso 1 1 calc R . .
C23D C 1.1875(5) 0.8243(4) 0.9752(3) 0.0330(12) Uani 1 1 d . . .
H23G H 1.1176 0.8708 0.9975 0.040 Uiso 1 1 calc R . .
H23H H 1.2150 0.7823 1.0204 0.040 Uiso 1 1 calc R . .
N10A N 0.5188(4) 0.8536(3) 0.2750(2) 0.0220(8) Uani 1 1 d . . .
N10B N 0.7040(4) 0.8761(3) 0.6971(3) 0.0276(10) Uani 1 1 d . . .
N10C N 0.6896(4) 0.4982(3) 0.3313(2) 0.0245(9) Uani 1 1 d . . .
N10D N 0.8613(4) 0.5245(3) 0.7558(3) 0.0260(9) Uani 1 1 d . . .
O1A O 0.7073(3) 1.0337(3) 0.3962(2) 0.0309(8) Uani 1 1 d . . .
O1B O 0.5310(4) 0.6857(3) 0.5774(2) 0.0356(9) Uani 1 1 d . . .
O1C O 0.8776(3) 0.6784(3) 0.4526(2) 0.0337(9) Uani 1 1 d . . .
O1D O 0.6514(4) 0.3633(3) 0.6381(2) 0.0338(9) Uani 1 1 d . . .
O12A O 0.3172(3) 0.7389(3) 0.1861(2) 0.0251(7) Uani 1 1 d . . .
O12B O 0.8469(3) 1.0374(3) 0.8071(2) 0.0307(8) Uani 1 1 d . . .
O12C O 0.4935(3) 0.3818(3) 0.2362(2) 0.0263(8) Uani 1 1 d . . .
O12D O 1.0204(3) 0.6756(3) 0.8645(2) 0.0292(8) Uani 1 1 d . . .
O16A O 0.3144(4) 0.6307(4) 0.4243(2) 0.0457(11) Uani 1 1 d D . .
H16A H 0.381(4) 0.637(6) 0.470(3) 0.069 Uiso 1 1 d D . .
O16B O 0.8445(4) 1.1637(3) 0.5783(2) 0.0400(10) Uani 1 1 d D . .
H16B H 0.820(6) 1.119(4) 0.5195(17) 0.060 Uiso 1 1 d D . .
O16C O 0.4552(4) 0.2873(4) 0.4773(2) 0.0414(10) Uani 1 1 d D . .
H16C H 0.521(4) 0.292(5) 0.522(3) 0.062 Uiso 1 1 d D . .
O16D O 1.0271(4) 0.7979(3) 0.6335(2) 0.0343(9) Uani 1 1 d D . .
H16D H 0.968(4) 0.763(5) 0.583(3) 0.051 Uiso 1 1 d D . .
O18A O 0.5482(3) 0.7684(3) 0.4161(2) 0.0296(8) Uani 1 1 d . . .
O18B O 0.7178(4) 0.9276(3) 0.5413(2) 0.0324(9) Uani 1 1 d . . .
O18C O 0.7038(3) 0.4194(3) 0.4764(2) 0.0286(8) Uani 1 1 d . . .
O18D O 0.8872(3) 0.5682(3) 0.5988(2) 0.0323(8) Uani 1 1 d . . .
O19A O 0.1507(3) 0.5143(3) 0.2347(2) 0.0257(7) Uani 1 1 d . . .
O19B O 1.0398(3) 1.2450(3) 0.7566(2) 0.0291(8) Uani 1 1 d . . .
O19C O 0.3017(3) 0.1723(3) 0.2849(2) 0.0307(8) Uani 1 1 d . . .
O19D O 1.2174(3) 0.8800(3) 0.8116(2) 0.0322(8) Uani 1 1 d . . .
O22A O 0.0457(3) 0.5141(3) 0.0780(2) 0.0328(8) Uani 1 1 d . . .
O22B O 1.1186(3) 1.2579(3) 0.9211(2) 0.0322(8) Uani 1 1 d . . .
O22C O 0.2183(3) 0.1649(3) 0.1226(2) 0.0327(8) Uani 1 1 d . . .
O22D O 1.2962(4) 0.8946(3) 0.9766(2) 0.0350(9) Uani 1 1 d . . .
Br6A Br 0.74649(5) 1.09896(4) 0.01770(3) 0.03662(14) Uani 1 1 d . . .
Br6B Br 0.46666(5) 0.63809(4) 0.95913(3) 0.03200(12) Uani 1 1 d . . .
Br6C Br 0.83855(5) 0.80276(4) 0.08911(3) 0.03459(13) Uani 1 1 d . . .
Br6D Br 0.54896(5) 0.34843(4) 1.01945(3) 0.03665(14) Uani 1 1 d . . .
C40 C 0.2553(11) 1.0279(8) 0.4198(7) 0.116(4) Uani 1 1 d . . .
H40A H 0.2134 0.9869 0.4530 0.174 Uiso 1 1 calc R . .
H40B H 0.2544 0.9775 0.3523 0.174 Uiso 1 1 calc R . .
H40C H 0.2074 1.0927 0.4172 0.174 Uiso 1 1 calc R . .
O41 O 0.3893(7) 1.0672(5) 0.4744(5) 0.106(2) Uani 1 1 d . . .
H41 H 0.4301 1.0117 0.4774 0.160 Uiso 1 1 calc R . .
C50 C 0.3313(8) 0.9162(7) 0.6315(6) 0.086(3) Uani 1 1 d . . .
H50A H 0.3618 0.9036 0.6942 0.129 Uiso 1 1 calc R . .
H50B H 0.2786 0.8482 0.5820 0.129 Uiso 1 1 calc R . .
H50C H 0.2778 0.9798 0.6421 0.129 Uiso 1 1 calc R . .
O51 O 0.4438(5) 0.9414(4) 0.5964(4) 0.0642(12) Uani 1 1 d . . .
H51 H 0.4269 0.9900 0.5698 0.096 Uiso 1 1 calc R . .
C60 C 1.0899(5) 0.4768(5) 0.4360(4) 0.0426(14) Uani 1 1 d . . .
H60A H 1.0882 0.5237 0.3950 0.064 Uiso 1 1 calc R . .
H60B H 1.1534 0.4214 0.4210 0.064 Uiso 1 1 calc R . .
H60C H 1.1155 0.5248 0.5062 0.064 Uiso 1 1 calc R . .
O61 O 0.9619(3) 0.4190(3) 0.4150(2) 0.0353(8) Uani 1 1 d . . .
H61 H 0.9600 0.3874 0.4563 0.053 Uiso 1 1 calc R . .
C70 C 1.1409(8) 0.3023(8) 0.5797(6) 0.091(3) Uani 1 1 d . . .
H70A H 1.1913 0.3763 0.6157 0.137 Uiso 1 1 calc R . .
H70B H 1.1696 0.2652 0.5183 0.137 Uiso 1 1 calc R . .
H70C H 1.1553 0.2556 0.6211 0.137 Uiso 1 1 calc R . .
O71 O 1.0060(6) 0.3164(5) 0.5563(4) 0.093(2) Uani 1 1 d . . .
H71 H 0.9621 0.2650 0.5636 0.139 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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
O1A Cu1 O18B 98.50(13) . . ?
O1A Cu1 N10A 94.35(14) . . ?
O18B Cu1 N10A 167.14(15) . . ?
O1A Cu1 O18A 177.44(15) . . ?
O18B Cu1 O18A 82.51(13) . . ?
N10A Cu1 O18A 84.63(14) . . ?
O1A Cu1 Cu2 139.54(9) . . ?
O18B Cu1 Cu2 42.03(10) . . ?
N10A Cu1 Cu2 125.39(11) . . ?
O18A Cu1 Cu2 41.93(8) . . ?
O1B Cu2 N10B 92.78(15) . . ?
O1B Cu2 O18A 99.64(13) . . ?
N10B Cu2 O18A 166.20(15) . . ?
O1B Cu2 O18B 169.63(17) . . ?
N10B Cu2 O18B 84.81(14) . . ?
O18A Cu2 O18B 81.90(12) . . ?
O1B Cu2 Cu1 141.99(9) . . ?
N10B Cu2 Cu1 125.14(12) . . ?
O18A Cu2 Cu1 42.40(9) . . ?
O18B Cu2 Cu1 40.94(9) . . ?
O1C Cu3 N10C 93.52(14) . . ?
O1C Cu3 O18D 99.38(13) . . ?
N10C Cu3 O18D 165.36(15) . . ?
O1C Cu3 O18C 169.82(16) . . ?
N10C Cu3 O18C 84.58(14) . . ?
O18D Cu3 O18C 81.51(12) . . ?
O1C Cu3 Cu4 137.77(9) . . ?
N10C Cu3 Cu4 124.31(11) . . ?
O18D Cu3 Cu4 41.24(9) . . ?
O18C Cu3 Cu4 40.81(8) . . ?
O1D Cu4 O18C 97.91(13) . . ?
O1D Cu4 O18D 177.00(16) . . ?
O18C Cu4 O18D 83.12(13) . . ?
O1D Cu4 N10D 93.93(15) . . ?
O18C Cu4 N10D 168.17(15) . . ?
O18D Cu4 N10D 85.05(14) . . ?
O1D Cu4 Cu3 139.36(9) . . ?
O18C Cu4 Cu3 42.51(10) . . ?
O18D Cu4 Cu3 41.17(8) . . ?
N10D Cu4 Cu3 125.79(12) . . ?
O1A C2A C3A 118.2(4) . . ?
O1A C2A C8A 123.1(4) . . ?
C3A C2A C8A 118.6(4) . . ?
O1B C2B C3B 118.3(4) . . ?
O1B C2B C8B 123.9(4) . . ?
C3B C2B C8B 117.8(4) . . ?
O1C C2C C8C 123.9(4) . . ?
O1C C2C C3C 119.0(4) . . ?
C8C C2C C3C 117.1(4) . . ?
O1D C2D C3D 117.5(4) . . ?
O1D C2D C8D 123.4(4) . . ?
C3D C2D C8D 119.1(4) . . ?
C4A C3A C2A 121.7(4) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C4B C3B C2B 121.6(4) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C4C C3C C2C 122.4(4) . . ?
C4C C3C H3C 118.8 . . ?
C2C C3C H3C 118.8 . . ?
C4D C3D C2D 121.4(4) . . ?
C4D C3D H3D 119.3 . . ?
C2D C3D H3D 119.3 . . ?
C3A C4A C5A 119.2(5) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C3B C4B C5B 119.3(4) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C3C C4C C5C 119.6(5) . . ?
C3C C4C H4C 120.2 . . ?
C5C C4C H4C 120.2 . . ?
C3D C4D C5D 119.3(5) . . ?
C3D C4D H4D 120.4 . . ?
C5D C4D H4D 120.4 . . ?
C7A C5A C4A 121.3(4) . . ?
C7A C5A Br6A 119.6(3) . . ?
C4A C5A Br6A 119.0(4) . . ?
C7B C5B C4B 120.7(4) . . ?
C7B C5B Br6B 120.8(3) . . ?
C4B C5B Br6B 118.5(4) . . ?
C7C C5C C4C 121.0(4) . . ?
C7C C5C Br6C 119.2(4) . . ?
C4C C5C Br6C 119.7(4) . . ?
C7D C5D C4D 121.6(4) . . ?
C7D C5D Br6D 119.7(3) . . ?
C4D C5D Br6D 118.6(4) . . ?
C5A C7A C8A 120.5(4) . . ?
C5A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C5B C7B C8B 121.4(4) . . ?
C5B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C5C C7C C8C 119.7(4) . . ?
C5C C7C H7C 120.1 . . ?
C8C C7C H7C 120.1 . . ?
C5D C7D C8D 119.8(4) . . ?
C5D C7D H7D 120.1 . . ?
C8D C7D H7D 120.1 . . ?
C2A C8A C9A 124.7(4) . . ?
C2A C8A C7A 118.4(4) . . ?
C9A C8A C7A 116.4(4) . . ?
C7B C8B C2B 119.2(4) . . ?
C7B C8B C9B 117.5(4) . . ?
C2B C8B C9B 123.3(4) . . ?
C2C C8C C7C 120.0(4) . . ?
C2C C8C C9C 124.1(4) . . ?
C7C C8C C9C 115.8(4) . . ?
C2D C8D C7D 118.6(4) . . ?
C2D C8D C9D 124.4(4) . . ?
C7D C8D C9D 116.9(4) . . ?
N10A C9A C8A 123.9(4) . . ?
N10A C9A H9A 118.1 . . ?
C8A C9A H9A 118.1 . . ?
N10B C9B C8B 124.2(4) . . ?
N10B C9B H9B 117.9 . . ?
C8B C9B H9B 117.9 . . ?
N10C C9C C8C 124.2(4) . . ?
N10C C9C H9C 117.9 . . ?
C8C C9C H9C 117.9 . . ?
N10D C9D C8D 123.8(4) . . ?
N10D C9D H9D 118.1 . . ?
C8D C9D H9D 118.1 . . ?
O12A C11A N10A 112.6(4) . . ?
O12A C11A C17A 112.9(4) . . ?
N10A C11A C17A 106.6(3) . . ?
O12A C11A H11A 108.2 . . ?
N10A C11A H11A 108.2 . . ?
C17A C11A H11A 108.2 . . ?
O12B C11B N10B 111.7(3) . . ?
O12B C11B C17B 112.2(4) . . ?
N10B C11B C17B 109.2(4) . . ?
O12B C11B H11B 107.9 . . ?
N10B C11B H11B 107.9 . . ?
C17B C11B H11B 107.9 . . ?
O12C C11C N10C 111.6(4) . . ?
O12C C11C C17C 112.9(4) . . ?
N10C C11C C17C 107.0(3) . . ?
O12C C11C H11C 108.4 . . ?
N10C C11C H11C 108.4 . . ?
C17C C11C H11C 108.4 . . ?
O12D C11D N10D 111.1(3) . . ?
O12D C11D C17D 113.2(4) . . ?
N10D C11D C17D 107.3(4) . . ?
O12D C11D H11D 108.4 . . ?
N10D C11D H11D 108.4 . . ?
C17D C11D H11D 108.4 . . ?
O12A C13A C23A 108.2(4) . . ?
O12A C13A C14A 109.8(3) . . ?
C23A C13A C14A 108.4(4) . . ?
O12A C13A H13A 110.1 . . ?
C23A C13A H13A 110.1 . . ?
C14A C13A H13A 110.1 . . ?
O12B C13B C23B 109.0(4) . . ?
O12B C13B C14B 109.9(4) . . ?
C23B C13B C14B 109.3(4) . . ?
O12B C13B H13B 109.6 . . ?
C23B C13B H13B 109.6 . . ?
C14B C13B H13B 109.6 . . ?
O12C C13C C23C 109.1(4) . . ?
O12C C13C C14C 110.1(3) . . ?
C23C C13C C14C 108.0(4) . . ?
O12C C13C H13C 109.9 . . ?
C23C C13C H13C 109.9 . . ?
C14C C13C H13C 109.9 . . ?
O12D C13D C14D 110.3(4) . . ?
O12D C13D C23D 108.4(4) . . ?
C14D C13D C23D 108.4(4) . . ?
O12D C13D H13D 109.9 . . ?
C14D C13D H13D 109.9 . . ?
C23D C13D H13D 109.9 . . ?
O19A C14A C15A 110.9(4) . . ?
O19A C14A C13A 107.2(3) . . ?
C15A C14A C13A 112.1(4) . . ?
O19A C14A H14A 108.9 . . ?
C15A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
O19B C14B C15B 110.9(4) . . ?
O19B C14B C13B 108.1(4) . . ?
C15B C14B C13B 111.3(4) . . ?
O19B C14B H14B 108.8 . . ?
C15B C14B H14B 108.8 . . ?
C13B C14B H14B 108.8 . . ?
O19C C14C C15C 110.7(4) . . ?
O19C C14C C13C 107.4(3) . . ?
C15C C14C C13C 111.2(4) . . ?
O19C C14C H14C 109.2 . . ?
C15C C14C H14C 109.2 . . ?
C13C C14C H14C 109.2 . . ?
O19D C14D C15D 110.2(4) . . ?
O19D C14D C13D 108.6(4) . . ?
C15D C14D C13D 110.1(4) . . ?
O19D C14D H14D 109.3 . . ?
C15D C14D H14D 109.3 . . ?
C13D C14D H14D 109.3 . . ?
O16A C15A C14A 108.2(4) . . ?
O16A C15A C17A 112.3(3) . . ?
C14A C15A C17A 106.0(4) . . ?
O16A C15A H15A 110.1 . . ?
C14A C15A H15A 110.1 . . ?
C17A C15A H15A 110.1 . . ?
O16B C15B C14B 107.8(4) . . ?
O16B C15B C17B 112.9(4) . . ?
C14B C15B C17B 106.9(3) . . ?
O16B C15B H15B 109.7 . . ?
C14B C15B H15B 109.7 . . ?
C17B C15B H15B 109.7 . . ?
O16C C15C C17C 113.9(4) . . ?
O16C C15C C14C 107.6(4) . . ?
C17C C15C C14C 106.3(4) . . ?
O16C C15C H15C 109.6 . . ?
C17C C15C H15C 109.6 . . ?
C14C C15C H15C 109.6 . . ?
O16D C15D C14D 107.6(4) . . ?
O16D C15D C17D 112.7(4) . . ?
C14D C15D C17D 105.4(4) . . ?
O16D C15D H15D 110.3 . . ?
C14D C15D H15D 110.3 . . ?
C17D C15D H15D 110.3 . . ?
O18A C17A C15A 114.7(4) . . ?
O18A C17A C11A 105.8(4) . . ?
C15A C17A C11A 109.0(3) . . ?
O18A C17A H17A 109.1 . . ?
C15A C17A H17A 109.1 . . ?
C11A C17A H17A 109.1 . . ?
O18B C17B C15B 114.5(4) . . ?
O18B C17B C11B 104.1(4) . . ?
C15B C17B C11B 108.0(4) . . ?
O18B C17B H17B 110.0 . . ?
C15B C17B H17B 110.0 . . ?
C11B C17B H17B 110.0 . . ?
O18C C17C C15C 115.5(4) . . ?
O18C C17C C11C 104.4(3) . . ?
C15C C17C C11C 108.6(3) . . ?
O18C C17C H17C 109.4 . . ?
C15C C17C H17C 109.4 . . ?
C11C C17C H17C 109.4 . . ?
O18D C17D C11D 104.7(4) . . ?
O18D C17D C15D 115.1(4) . . ?
C11D C17D C15D 109.2(4) . . ?
O18D C17D H17D 109.2 . . ?
C11D C17D H17D 109.2 . . ?
C15D C17D H17D 109.2 . . ?
O19A C20A O22A 111.4(4) . . ?
O19A C20A C21A 107.9(4) . . ?
O22A C20A C21A 108.4(4) . . ?
O19A C20A H20A 109.7 . . ?
O22A C20A H20A 109.7 . . ?
C21A C20A H20A 109.7 . . ?
O22B C20B O19B 111.3(4) . . ?
O22B C20B C21B 108.4(4) . . ?
O19B C20B C21B 108.3(4) . . ?
O22B C20B H20B 109.6 . . ?
O19B C20B H20B 109.6 . . ?
C21B C20B H20B 109.6 . . ?
O19C C20C O22C 111.3(4) . . ?
O19C C20C C21C 108.6(4) . . ?
O22C C20C C21C 107.6(4) . . ?
O19C C20C H20C 109.8 . . ?
O22C C20C H20C 109.8 . . ?
C21C C20C H20C 109.8 . . ?
O19D C20D O22D 110.1(4) . . ?
O19D C20D C21D 107.8(4) . . ?
O22D C20D C21D 109.0(4) . . ?
O19D C20D H20D 110.0 . . ?
O22D C20D H20D 110.0 . . ?
C21D C20D H20D 110.0 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20C C21C H21G 109.5 . . ?
C20C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C20D C21D H21J 109.5 . . ?
C20D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C20D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
O22A C23A C13A 108.9(4) . . ?
O22A C23A H23A 109.9 . . ?
C13A C23A H23A 109.9 . . ?
O22A C23A H23B 109.9 . . ?
C13A C23A H23B 109.9 . . ?
H23A C23A H23B 108.3 . . ?
O22B C23B C13B 106.8(4) . . ?
O22B C23B H23C 110.4 . . ?
C13B C23B H23C 110.4 . . ?
O22B C23B H23D 110.4 . . ?
C13B C23B H23D 110.4 . . ?
H23C C23B H23D 108.6 . . ?
O22C C23C C13C 108.7(4) . . ?
O22C C23C H23E 110.0 . . ?
C13C C23C H23E 110.0 . . ?
O22C C23C H23F 110.0 . . ?
C13C C23C H23F 110.0 . . ?
H23E C23C H23F 108.3 . . ?
O22D C23D C13D 107.9(4) . . ?
O22D C23D H23G 110.1 . . ?
C13D C23D H23G 110.1 . . ?
O22D C23D H23H 110.1 . . ?
C13D C23D H23H 110.1 . . ?
H23G C23D H23H 108.4 . . ?
C9A N10A C11A 122.3(4) . . ?
C9A N10A Cu1 126.1(3) . . ?
C11A N10A Cu1 111.4(3) . . ?
C9B N10B C11B 123.9(4) . . ?
C9B N10B Cu2 126.8(3) . . ?
C11B N10B Cu2 109.3(3) . . ?
C9C N10C C11C 122.5(4) . . ?
C9C N10C Cu3 127.0(3) . . ?
C11C N10C Cu3 110.5(3) . . ?
C9D N10D C11D 124.4(4) . . ?
C9D N10D Cu4 126.6(3) . . ?
C11D N10D Cu4 108.9(3) . . ?
C2A O1A Cu1 125.7(3) . . ?
C2B O1B Cu2 126.0(3) . . ?
C2C O1C Cu3 126.6(3) . . ?
C2D O1D Cu4 127.0(3) . . ?
C11A O12A C13A 107.8(3) . . ?
C13B O12B C11B 107.8(3) . . ?
C11C O12C C13C 109.6(3) . . ?
C11D O12D C13D 107.4(3) . . ?
C15A O16A H16A 112(5) . . ?
C15B O16B H16B 106(5) . . ?
C15C O16C H16C 108(5) . . ?
C15D O16D H16D 110(4) . . ?
C17A O18A Cu2 131.4(3) . . ?
C17A O18A Cu1 106.1(3) . . ?
Cu2 O18A Cu1 95.67(13) . . ?
C17B O18B Cu1 138.5(3) . . ?
C17B O18B Cu2 109.4(3) . . ?
Cu1 O18B Cu2 97.04(14) . . ?
C17C O18C Cu4 136.2(3) . . ?
C17C O18C Cu3 108.3(3) . . ?
Cu4 O18C Cu3 96.68(14) . . ?
C17D O18D Cu3 140.4(3) . . ?
C17D O18D Cu4 110.0(3) . . ?
Cu3 O18D Cu4 97.59(13) . . ?
C20A O19A C14A 109.1(3) . . ?
C20B O19B C14B 110.6(3) . . ?
C20C O19C C14C 110.4(4) . . ?
C14D O19D C20D 110.4(4) . . ?
C20A O22A C23A 110.6(3) . . ?
C20B O22B C23B 111.1(4) . . ?
C23C O22C C20C 111.8(3) . . ?
C23D O22D C20D 111.3(4) . . ?
O41 C40 H40A 109.5 . . ?
O41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 O41 H41 109.5 . . ?
O51 C50 H50A 109.5 . . ?
O51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50 O51 H51 109.5 . . ?
O61 C60 H60A 109.5 . . ?
O61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C60 O61 H61 109.5 . . ?
O71 C70 H70A 109.5 . . ?
O71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 O71 H71 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1A 1.885(3) . ?
Cu1 O18B 1.915(3) . ?
Cu1 N10A 1.931(3) . ?
Cu1 O18A 1.965(3) . ?
Cu1 Cu2 2.9007(7) . ?
Cu2 O1B 1.911(3) . ?
Cu2 N10B 1.940(3) . ?
Cu2 O18A 1.948(3) . ?
Cu2 O18B 1.957(3) . ?
Cu3 O1C 1.908(3) . ?
Cu3 N10C 1.932(3) . ?
Cu3 O18D 1.938(3) . ?
Cu3 O18C 1.986(3) . ?
Cu3 Cu4 2.9189(7) . ?
Cu4 O1D 1.877(3) . ?
Cu4 O18C 1.921(3) . ?
Cu4 O18D 1.941(3) . ?
Cu4 N10D 1.942(3) . ?
C2A O1A 1.328(5) . ?
C2A C3A 1.407(7) . ?
C2A C8A 1.421(6) . ?
C2B O1B 1.333(6) . ?
C2B C3B 1.411(7) . ?
C2B C8B 1.425(6) . ?
C2C O1C 1.323(5) . ?
C2C C8C 1.406(6) . ?
C2C C3C 1.409(7) . ?
C2D O1D 1.328(5) . ?
C2D C3D 1.397(7) . ?
C2D C8D 1.419(6) . ?
C3A C4A 1.382(6) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.384(7) . ?
C3B H3B 0.9500 . ?
C3C C4C 1.364(7) . ?
C3C H3C 0.9500 . ?
C3D C4D 1.375(7) . ?
C3D H3D 0.9500 . ?
C4A C5A 1.398(7) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.391(6) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.389(7) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.394(7) . ?
C4D H4D 0.9500 . ?
C5A C7A 1.359(7) . ?
C5A Br6A 1.901(4) . ?
C5B C7B 1.364(7) . ?
C5B Br6B 1.908(4) . ?
C5C C7C 1.359(7) . ?
C5C Br6C 1.911(4) . ?
C5D C7D 1.364(7) . ?
C5D Br6D 1.909(4) . ?
C7A C8A 1.437(6) . ?
C7A H7A 0.9500 . ?
C7B C8B 1.396(6) . ?
C7B H7B 0.9500 . ?
C7C C8C 1.430(6) . ?
C7C H7C 0.9500 . ?
C7D C8D 1.426(6) . ?
C7D H7D 0.9500 . ?
C8A C9A 1.425(6) . ?
C8B C9B 1.446(6) . ?
C8C C9C 1.444(6) . ?
C8D C9D 1.435(7) . ?
C9A N10A 1.295(6) . ?
C9A H9A 0.9500 . ?
C9B N10B 1.277(6) . ?
C9B H9B 0.9500 . ?
C9C N10C 1.277(6) . ?
C9C H9C 0.9500 . ?
C9D N10D 1.270(6) . ?
C9D H9D 0.9500 . ?
C11A O12A 1.409(5) . ?
C11A N10A 1.458(6) . ?
C11A C17A 1.545(6) . ?
C11A H11A 1.0000 . ?
C11B O12B 1.430(5) . ?
C11B N10B 1.437(6) . ?
C11B C17B 1.528(6) . ?
C11B H11B 1.0000 . ?
C11C O12C 1.416(5) . ?
C11C N10C 1.448(6) . ?
C11C C17C 1.555(6) . ?
C11C H11C 1.0000 . ?
C11D O12D 1.422(5) . ?
C11D N10D 1.462(6) . ?
C11D C17D 1.529(6) . ?
C11D H11D 1.0000 . ?
C13A O12A 1.442(5) . ?
C13A C23A 1.518(6) . ?
C13A C14A 1.536(6) . ?
C13A H13A 1.0000 . ?
C13B O12B 1.429(5) . ?
C13B C23B 1.517(6) . ?
C13B C14B 1.527(6) . ?
C13B H13B 1.0000 . ?
C13C O12C 1.424(5) . ?
C13C C23C 1.516(6) . ?
C13C C14C 1.535(6) . ?
C13C H13C 1.0000 . ?
C13D O12D 1.440(6) . ?
C13D C14D 1.535(6) . ?
C13D C23D 1.535(6) . ?
C13D H13D 1.0000 . ?
C14A O19A 1.430(5) . ?
C14A C15A 1.511(6) . ?
C14A H14A 1.0000 . ?
C14B O19B 1.429(5) . ?
C14B C15B 1.514(6) . ?
C14B H14B 1.0000 . ?
C14C O19C 1.430(6) . ?
C14C C15C 1.530(6) . ?
C14C H14C 1.0000 . ?
C14D O19D 1.418(6) . ?
C14D C15D 1.521(6) . ?
C14D H14D 1.0000 . ?
C15A O16A 1.402(5) . ?
C15A C17A 1.529(6) . ?
C15A H15A 1.0000 . ?
C15B O16B 1.433(6) . ?
C15B C17B 1.527(6) . ?
C15B H15B 1.0000 . ?
C15C O16C 1.418(6) . ?
C15C C17C 1.520(6) . ?
C15C H15C 1.0000 . ?
C15D O16D 1.415(6) . ?
C15D C17D 1.537(7) . ?
C15D H15D 1.0000 . ?
C17A O18A 1.408(5) . ?
C17A H17A 1.0000 . ?
C17B O18B 1.417(5) . ?
C17B H17B 1.0000 . ?
C17C O18C 1.411(5) . ?
C17C H17C 1.0000 . ?
C17D O18D 1.412(5) . ?
C17D H17D 1.0000 . ?
C20A O19A 1.410(6) . ?
C20A O22A 1.424(5) . ?
C20A C21A 1.527(6) . ?
C20A H20A 1.0000 . ?
C20B O22B 1.406(6) . ?
C20B O19B 1.428(5) . ?
C20B C21B 1.496(7) . ?
C20B H20B 1.0000 . ?
C20C O19C 1.411(6) . ?
C20C O22C 1.422(5) . ?
C20C C21C 1.498(7) . ?
C20C H20C 1.0000 . ?
C20D O19D 1.426(5) . ?
C20D O22D 1.430(6) . ?
C20D C21D 1.501(7) . ?
C20D H20D 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C23A O22A 1.442(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B O22B 1.436(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23C O22C 1.418(6) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C23D O22D 1.424(6) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
O16A H16A 0.839(10) . ?
O16B H16B 0.839(10) . ?
O16C H16C 0.836(10) . ?
O16D H16D 0.834(10) . ?
C40 O41 1.445(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 H41 0.8400 . ?
C50 O51 1.456(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 H51 0.8400 . ?
C60 O61 1.436(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O61 H61 0.8400 . ?
C70 O71 1.414(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O71 H71 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16A H16A O1B 0.839(10) 1.903(19) 2.728(5) 167(7) .
O16B H16B O1A 0.839(10) 1.89(3) 2.690(4) 160(6) .
O16C H16C O1D 0.836(10) 1.87(3) 2.661(4) 156(6) .
O16D H16D O1C 0.834(10) 1.88(2) 2.691(4) 163(6) .
O16D H16D O18D 0.834(10) 2.69(6) 3.061(5) 108(5) .
O41 H41 O51 0.84 2.21 2.772(7) 124.6 .
O51 H51 O41 0.84 1.96 2.772(7) 163.9 .
O61 H61 O71 0.84 1.96 2.782(5) 164.8 .
O71 H71 O16B 0.84 1.86 2.692(6) 171.7 1_545
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
O1A Cu1 Cu2 O1B 179.6(3) . . . . ?
O18B Cu1 Cu2 O1B -164.3(3) . . . . ?
N10A Cu1 Cu2 O1B 12.1(3) . . . . ?
O18A Cu1 Cu2 O1B -3.6(2) . . . . ?
O1A Cu1 Cu2 N10B -4.8(2) . . . . ?
O18B Cu1 Cu2 N10B 11.3(2) . . . . ?
N10A Cu1 Cu2 N10B -172.3(2) . . . . ?
O18A Cu1 Cu2 N10B 172.0(2) . . . . ?
O1A Cu1 Cu2 O18A -176.8(2) . . . . ?
O18B Cu1 Cu2 O18A -160.7(2) . . . . ?
N10A Cu1 Cu2 O18A 15.7(2) . . . . ?
O1A Cu1 Cu2 O18B -16.1(2) . . . . ?
N10A Cu1 Cu2 O18B 176.4(2) . . . . ?
O18A Cu1 Cu2 O18B 160.7(2) . . . . ?
O1C Cu3 Cu4 O1D 148.2(3) . . . . ?
N10C Cu3 Cu4 O1D -1.4(2) . . . . ?
O18D Cu3 Cu4 O1D 175.5(3) . . . . ?
O18C Cu3 Cu4 O1D -16.6(2) . . . . ?
O1C Cu3 Cu4 O18C 164.8(2) . . . . ?
N10C Cu3 Cu4 O18C 15.2(2) . . . . ?
O18D Cu3 Cu4 O18C -168.0(2) . . . . ?
O1C Cu3 Cu4 O18D -27.3(2) . . . . ?
N10C Cu3 Cu4 O18D -176.8(2) . . . . ?
O18C Cu3 Cu4 O18D 168.0(2) . . . . ?
O1C Cu3 Cu4 N10D -17.6(2) . . . . ?
N10C Cu3 Cu4 N10D -167.2(2) . . . . ?
O18D Cu3 Cu4 N10D 9.7(2) . . . . ?
O18C Cu3 Cu4 N10D 177.6(2) . . . . ?
O1A C2A C3A C4A 176.7(5) . . . . ?
C8A C2A C3A C4A -4.4(8) . . . . ?
O1B C2B C3B C4B -178.1(5) . . . . ?
C8B C2B C3B C4B 2.9(8) . . . . ?
O1C C2C C3C C4C 175.0(5) . . . . ?
C8C C2C C3C C4C -4.4(8) . . . . ?
O1D C2D C3D C4D -176.0(5) . . . . ?
C8D C2D C3D C4D 2.7(8) . . . . ?
C2A C3A C4A C5A 0.8(8) . . . . ?
C2B C3B C4B C5B -1.9(9) . . . . ?
C2C C3C C4C C5C 1.5(9) . . . . ?
C2D C3D C4D C5D 0.1(9) . . . . ?
C3A C4A C5A C7A 3.4(8) . . . . ?
C3A C4A C5A Br6A -171.9(4) . . . . ?
C3B C4B C5B C7B 0.7(8) . . . . ?
C3B C4B C5B Br6B 179.3(4) . . . . ?
C3C C4C C5C C7C 2.1(9) . . . . ?
C3C C4C C5C Br6C -174.6(4) . . . . ?
C3D C4D C5D C7D -2.9(8) . . . . ?
C3D C4D C5D Br6D 174.8(4) . . . . ?
C4A C5A C7A C8A -3.7(8) . . . . ?
Br6A C5A C7A C8A 171.6(4) . . . . ?
C4B C5B C7B C8B -0.5(8) . . . . ?
Br6B C5B C7B C8B -179.2(4) . . . . ?
C4C C5C C7C C8C -2.5(8) . . . . ?
Br6C C5C C7C C8C 174.2(4) . . . . ?
C4D C5D C7D C8D 2.7(8) . . . . ?
Br6D C5D C7D C8D -174.9(4) . . . . ?
O1A C2A C8A C9A -5.9(8) . . . . ?
C3A C2A C8A C9A 175.2(5) . . . . ?
O1A C2A C8A C7A -177.2(5) . . . . ?
C3A C2A C8A C7A 4.0(7) . . . . ?
C5A C7A C8A C2A 0.0(7) . . . . ?
C5A C7A C8A C9A -172.0(5) . . . . ?
C5B C7B C8B C2B 1.6(8) . . . . ?
C5B C7B C8B C9B -175.7(5) . . . . ?
O1B C2B C8B C7B 178.3(5) . . . . ?
C3B C2B C8B C7B -2.7(8) . . . . ?
O1B C2B C8B C9B -4.6(9) . . . . ?
C3B C2B C8B C9B 174.4(5) . . . . ?
O1C C2C C8C C7C -175.4(5) . . . . ?
C3C C2C C8C C7C 3.9(7) . . . . ?
O1C C2C C8C C9C 1.1(8) . . . . ?
C3C C2C C8C C9C -179.5(5) . . . . ?
C5C C7C C8C C2C -0.6(7) . . . . ?
C5C C7C C8C C9C -177.5(5) . . . . ?
O1D C2D C8D C7D 175.8(5) . . . . ?
C3D C2D C8D C7D -2.8(8) . . . . ?
O1D C2D C8D C9D -6.3(8) . . . . ?
C3D C2D C8D C9D 175.0(5) . . . . ?
C5D C7D C8D C2D 0.2(8) . . . . ?
C5D C7D C8D C9D -177.9(5) . . . . ?
C2A C8A C9A N10A -4.8(8) . . . . ?
C7A C8A C9A N10A 166.5(5) . . . . ?
C7B C8B C9B N10B -177.9(5) . . . . ?
C2B C8B C9B N10B 5.0(8) . . . . ?
C2C C8C C9C N10C -5.2(8) . . . . ?
C7C C8C C9C N10C 171.6(5) . . . . ?
C2D C8D C9D N10D 1.3(8) . . . . ?
C7D C8D C9D N10D 179.2(5) . . . . ?
O12A C13A C14A O19A 177.0(4) . . . . ?
C23A C13A C14A O19A 59.0(5) . . . . ?
O12A C13A C14A C15A -61.1(5) . . . . ?
C23A C13A C14A C15A -179.1(4) . . . . ?
O12B C13B C14B O19B 177.2(4) . . . . ?
C23B C13B C14B O19B 57.6(5) . . . . ?
O12B C13B C14B C15B -60.8(5) . . . . ?
C23B C13B C14B C15B 179.6(4) . . . . ?
O12C C13C C14C O19C 178.0(4) . . . . ?
C23C C13C C14C O19C 59.0(5) . . . . ?
O12C C13C C14C C15C -60.8(5) . . . . ?
C23C C13C C14C C15C -179.8(4) . . . . ?
O12D C13D C14D O19D 175.5(4) . . . . ?
C23D C13D C14D O19D 56.9(5) . . . . ?
O12D C13D C14D C15D -63.8(5) . . . . ?
C23D C13D C14D C15D 177.6(4) . . . . ?
O19A C14A C15A O16A -63.1(5) . . . . ?
C13A C14A C15A O16A 177.1(4) . . . . ?
O19A C14A C15A C17A 176.2(4) . . . . ?
C13A C14A C15A C17A 56.5(5) . . . . ?
O19B C14B C15B O16B -61.5(5) . . . . ?
C13B C14B C15B O16B 178.2(4) . . . . ?
O19B C14B C15B C17B 176.8(4) . . . . ?
C13B C14B C15B C17B 56.5(5) . . . . ?
O19C C14C C15C O16C -60.6(5) . . . . ?
C13C C14C C15C O16C -179.9(4) . . . . ?
O19C C14C C15C C17C 176.9(4) . . . . ?
C13C C14C C15C C17C 57.6(5) . . . . ?
O19D C14D C15D O16D -61.1(5) . . . . ?
C13D C14D C15D O16D 179.1(4) . . . . ?
O19D C14D C15D C17D 178.3(4) . . . . ?
C13D C14D C15D C17D 58.5(5) . . . . ?
O16A C15A C17A O18A 69.3(5) . . . . ?
C14A C15A C17A O18A -172.8(4) . . . . ?
O16A C15A C17A C11A -172.3(4) . . . . ?
C14A C15A C17A C11A -54.4(5) . . . . ?
O12A C11A C17A O18A -174.7(3) . . . . ?
N10A C11A C17A O18A -50.5(5) . . . . ?
O12A C11A C17A C15A 61.4(5) . . . . ?
N10A C11A C17A C15A -174.4(4) . . . . ?
O16B C15B C17B O18B 70.8(6) . . . . ?
C14B C15B C17B O18B -170.9(4) . . . . ?
O16B C15B C17B C11B -173.8(4) . . . . ?
C14B C15B C17B C11B -55.4(5) . . . . ?
O12B C11B C17B O18B -175.8(4) . . . . ?
N10B C11B C17B O18B -51.4(5) . . . . ?
O12B C11B C17B C15B 62.1(5) . . . . ?
N10B C11B C17B C15B -173.5(4) . . . . ?
O16C C15C C17C O18C 69.5(6) . . . . ?
C14C C15C C17C O18C -172.2(4) . . . . ?
O16C C15C C17C C11C -173.6(4) . . . . ?
C14C C15C C17C C11C -55.3(5) . . . . ?
O12C C11C C17C O18C -176.4(4) . . . . ?
N10C C11C C17C O18C -53.3(5) . . . . ?
O12C C11C C17C C15C 59.8(5) . . . . ?
N10C C11C C17C C15C -177.0(4) . . . . ?
O12D C11D C17D O18D -175.6(4) . . . . ?
N10D C11D C17D O18D -52.6(5) . . . . ?
O12D C11D C17D C15D 60.6(5) . . . . ?
N10D C11D C17D C15D -176.4(4) . . . . ?
O16D C15D C17D O18D 69.5(6) . . . . ?
C14D C15D C17D O18D -173.4(4) . . . . ?
O16D C15D C17D C11D -173.0(4) . . . . ?
C14D C15D C17D C11D -55.9(5) . . . . ?
O12A C13A C23A O22A -174.8(3) . . . . ?
C14A C13A C23A O22A -55.8(5) . . . . ?
O12B C13B C23B O22B -178.0(4) . . . . ?
C14B C13B C23B O22B -57.9(5) . . . . ?
O12C C13C C23C O22C -176.9(4) . . . . ?
C14C C13C C23C O22C -57.2(5) . . . . ?
O12D C13D C23D O22D -175.7(4) . . . . ?
C14D C13D C23D O22D -56.0(6) . . . . ?
C8A C9A N10A C11A -170.7(4) . . . . ?
C8A C9A N10A Cu1 2.8(7) . . . . ?
O12A C11A N10A C9A -36.4(6) . . . . ?
C17A C11A N10A C9A -160.8(4) . . . . ?
O12A C11A N10A Cu1 149.3(3) . . . . ?
C17A C11A N10A Cu1 24.9(4) . . . . ?
O1A Cu1 N10A C9A 5.6(4) . . . . ?
O18B Cu1 N10A C9A -171.7(6) . . . . ?
O18A Cu1 N10A C9A -172.1(4) . . . . ?
Cu2 Cu1 N10A C9A 177.4(3) . . . . ?
O1A Cu1 N10A C11A 179.6(3) . . . . ?
O18B Cu1 N10A C11A 2.3(9) . . . . ?
O18A Cu1 N10A C11A 2.0(3) . . . . ?
Cu2 Cu1 N10A C11A -8.5(4) . . . . ?
C8B C9B N10B C11B -171.4(5) . . . . ?
C8B C9B N10B Cu2 9.4(8) . . . . ?
O12B C11B N10B C9B -21.3(7) . . . . ?
C17B C11B N10B C9B -146.0(5) . . . . ?
O12B C11B N10B Cu2 157.9(3) . . . . ?
C17B C11B N10B Cu2 33.3(5) . . . . ?
O1B Cu2 N10B C9B -17.5(5) . . . . ?
O18A Cu2 N10B C9B -171.7(6) . . . . ?
O18B Cu2 N10B C9B 172.6(5) . . . . ?
Cu1 Cu2 N10B C9B 165.2(4) . . . . ?
O1B Cu2 N10B C11B 163.2(3) . . . . ?
O18A Cu2 N10B C11B 9.0(9) . . . . ?
O18B Cu2 N10B C11B -6.7(3) . . . . ?
Cu1 Cu2 N10B C11B -14.1(4) . . . . ?
C8C C9C N10C C11C -176.8(4) . . . . ?
C8C C9C N10C Cu3 0.6(7) . . . . ?
O12C C11C N10C C9C -24.0(6) . . . . ?
C17C C11C N10C C9C -147.9(4) . . . . ?
O12C C11C N10C Cu3 158.2(3) . . . . ?
C17C C11C N10C Cu3 34.2(4) . . . . ?
O1C Cu3 N10C C9C 4.9(4) . . . . ?
O18D Cu3 N10C C9C 156.7(6) . . . . ?
O18C Cu3 N10C C9C 174.9(4) . . . . ?
Cu4 Cu3 N10C C9C 165.0(4) . . . . ?
O1C Cu3 N10C C11C -177.4(3) . . . . ?
O18D Cu3 N10C C11C -25.6(8) . . . . ?
O18C Cu3 N10C C11C -7.4(3) . . . . ?
Cu4 Cu3 N10C C11C -17.3(4) . . . . ?
C8D C9D N10D C11D -175.8(5) . . . . ?
C8D C9D N10D Cu4 8.3(7) . . . . ?
O12D C11D N10D C9D -16.4(7) . . . . ?
C17D C11D N10D C9D -140.6(5) . . . . ?
O12D C11D N10D Cu4 160.2(3) . . . . ?
C17D C11D N10D Cu4 35.9(4) . . . . ?
O1D Cu4 N10D C9D -10.3(4) . . . . ?
O18C Cu4 N10D C9D 168.3(7) . . . . ?
O18D Cu4 N10D C9D 166.8(4) . . . . ?
Cu3 Cu4 N10D C9D 160.5(4) . . . . ?
O1D Cu4 N10D C11D 173.3(3) . . . . ?
O18C Cu4 N10D C11D -8.1(10) . . . . ?
O18D Cu4 N10D C11D -9.6(3) . . . . ?
Cu3 Cu4 N10D C11D -15.9(4) . . . . ?
C3A C2A O1A Cu1 -163.5(4) . . . . ?
C8A C2A O1A Cu1 17.7(7) . . . . ?
O18B Cu1 O1A C2A 163.8(4) . . . . ?
N10A Cu1 O1A C2A -15.6(4) . . . . ?
O18A Cu1 O1A C2A 51(3) . . . . ?
Cu2 Cu1 O1A C2A 174.7(3) . . . . ?
C3B C2B O1B Cu2 170.8(4) . . . . ?
C8B C2B O1B Cu2 -10.2(8) . . . . ?
N10B Cu2 O1B C2B 17.6(5) . . . . ?
O18A Cu2 O1B C2B -168.4(4) . . . . ?
O18B Cu2 O1B C2B 93.9(8) . . . . ?
Cu1 Cu2 O1B C2B -165.9(3) . . . . ?
C8C C2C O1C Cu3 6.9(7) . . . . ?
C3C C2C O1C Cu3 -172.4(4) . . . . ?
N10C Cu3 O1C C2C -8.6(4) . . . . ?
O18D Cu3 O1C C2C 178.3(4) . . . . ?
O18C Cu3 O1C C2C -87.5(8) . . . . ?
Cu4 Cu3 O1C C2C -163.8(3) . . . . ?
C3D C2D O1D Cu4 179.6(4) . . . . ?
C8D C2D O1D Cu4 1.0(7) . . . . ?
O18C Cu4 O1D C2D -174.1(4) . . . . ?
O18D Cu4 O1D C2D -64(3) . . . . ?
N10D Cu4 O1D C2D 5.6(4) . . . . ?
Cu3 Cu4 O1D C2D -162.9(3) . . . . ?
N10A C11A O12A C13A 175.8(3) . . . . ?
C17A C11A O12A C13A -63.3(4) . . . . ?
C23A C13A O12A C11A 179.5(4) . . . . ?
C14A C13A O12A C11A 61.4(5) . . . . ?
C23B C13B O12B C11B -178.1(4) . . . . ?
C14B C13B O12B C11B 62.2(5) . . . . ?
N10B C11B O12B C13B 172.3(4) . . . . ?
C17B C11B O12B C13B -64.7(5) . . . . ?
N10C C11C O12C C13C 178.1(3) . . . . ?
C17C C11C O12C C13C -61.4(5) . . . . ?
C23C C13C O12C C11C 178.8(4) . . . . ?
C14C C13C O12C C11C 60.5(5) . . . . ?
N10D C11D O12D C13D 177.3(4) . . . . ?
C17D C11D O12D C13D -61.9(5) . . . . ?
C14D C13D O12D C11D 62.2(5) . . . . ?
C23D C13D O12D C11D -179.3(4) . . . . ?
C15A C17A O18A Cu2 -75.4(5) . . . . ?
C11A C17A O18A Cu2 164.5(3) . . . . ?
C15A C17A O18A Cu1 171.6(3) . . . . ?
C11A C17A O18A Cu1 51.5(4) . . . . ?
O1B Cu2 O18A C17A 60.5(4) . . . . ?
N10B Cu2 O18A C17A -145.7(7) . . . . ?
O18B Cu2 O18A C17A -129.9(4) . . . . ?
Cu1 Cu2 O18A C17A -117.3(4) . . . . ?
O1B Cu2 O18A Cu1 177.75(15) . . . . ?
N10B Cu2 O18A Cu1 -28.4(8) . . . . ?
O18B Cu2 O18A Cu1 -12.63(16) . . . . ?
O1A Cu1 O18A C17A -98(3) . . . . ?
O18B Cu1 O18A C17A 148.9(3) . . . . ?
N10A Cu1 O18A C17A -31.1(3) . . . . ?
Cu2 Cu1 O18A C17A 136.0(3) . . . . ?
O1A Cu1 O18A Cu2 126(3) . . . . ?
O18B Cu1 O18A Cu2 12.89(16) . . . . ?
N10A Cu1 O18A Cu2 -167.20(17) . . . . ?
C15B C17B O18B Cu1 -71.1(6) . . . . ?
C11B C17B O18B Cu1 171.3(3) . . . . ?
C15B C17B O18B Cu2 162.6(3) . . . . ?
C11B C17B O18B Cu2 44.9(4) . . . . ?
O1A Cu1 O18B C17B 39.4(5) . . . . ?
N10A Cu1 O18B C17B -143.3(7) . . . . ?
O18A Cu1 O18B C17B -142.9(5) . . . . ?
Cu2 Cu1 O18B C17B -130.1(5) . . . . ?
O1A Cu1 O18B Cu2 169.51(16) . . . . ?
N10A Cu1 O18B Cu2 -13.3(8) . . . . ?
O18A Cu1 O18B Cu2 -12.87(16) . . . . ?
O1B Cu2 O18B C17B -100.2(7) . . . . ?
N10B Cu2 O18B C17B -23.3(3) . . . . ?
O18A Cu2 O18B C17B 160.5(3) . . . . ?
Cu1 Cu2 O18B C17B 147.5(4) . . . . ?
O1B Cu2 O18B Cu1 112.3(7) . . . . ?
N10B Cu2 O18B Cu1 -170.73(18) . . . . ?
O18A Cu2 O18B Cu1 13.00(16) . . . . ?
C15C C17C O18C Cu4 -72.7(6) . . . . ?
C11C C17C O18C Cu4 168.1(3) . . . . ?
C15C C17C O18C Cu3 165.9(3) . . . . ?
C11C C17C O18C Cu3 46.7(4) . . . . ?
O1D Cu4 O18C C17C 43.9(5) . . . . ?
O18D Cu4 O18C C17C -133.3(4) . . . . ?
N10D Cu4 O18C C17C -134.8(8) . . . . ?
Cu3 Cu4 O18C C17C -125.3(5) . . . . ?
O1D Cu4 O18C Cu3 169.20(15) . . . . ?
O18D Cu4 O18C Cu3 -7.95(16) . . . . ?
N10D Cu4 O18C Cu3 -9.5(9) . . . . ?
O1C Cu3 O18C C17C 55.7(8) . . . . ?
N10C Cu3 O18C C17C -24.0(3) . . . . ?
O18D Cu3 O18C C17C 151.5(3) . . . . ?
Cu4 Cu3 O18C C17C 143.5(4) . . . . ?
O1C Cu3 O18C Cu4 -87.8(7) . . . . ?
N10C Cu3 O18C Cu4 -167.44(17) . . . . ?
O18D Cu3 O18C Cu4 7.99(16) . . . . ?
C11D C17D O18D Cu3 175.8(4) . . . . ?
C15D C17D O18D Cu3 -64.2(6) . . . . ?
C11D C17D O18D Cu4 44.7(4) . . . . ?
C15D C17D O18D Cu4 164.6(3) . . . . ?
O1C Cu3 O18D C17D 27.4(5) . . . . ?
N10C Cu3 O18D C17D -124.1(7) . . . . ?
O18C Cu3 O18D C17D -142.4(5) . . . . ?
Cu4 Cu3 O18D C17D -134.4(6) . . . . ?
O1C Cu3 O18D Cu4 161.81(16) . . . . ?
N10C Cu3 O18D Cu4 10.4(7) . . . . ?
O18C Cu3 O18D Cu4 -7.93(16) . . . . ?
O1D Cu4 O18D C17D 49(3) . . . . ?
O18C Cu4 O18D C17D 159.2(3) . . . . ?
N10D Cu4 O18D C17D -21.1(3) . . . . ?
Cu3 Cu4 O18D C17D 151.0(4) . . . . ?
O1D Cu4 O18D Cu3 -102(3) . . . . ?
O18C Cu4 O18D Cu3 8.16(16) . . . . ?
N10D Cu4 O18D Cu3 -172.15(18) . . . . ?
O22A C20A O19A C14A 65.7(5) . . . . ?
C21A C20A O19A C14A -175.5(4) . . . . ?
C15A C14A O19A C20A 174.1(4) . . . . ?
C13A C14A O19A C20A -63.2(5) . . . . ?
O22B C20B O19B C14B 61.7(5) . . . . ?
C21B C20B O19B C14B -179.2(4) . . . . ?
C15B C14B O19B C20B 179.6(4) . . . . ?
C13B C14B O19B C20B -58.2(5) . . . . ?
O22C C20C O19C C14C 62.2(5) . . . . ?
C21C C20C O19C C14C -179.5(4) . . . . ?
C15C C14C O19C C20C 177.0(4) . . . . ?
C13C C14C O19C C20C -61.4(5) . . . . ?
C15D C14D O19D C20D 178.8(4) . . . . ?
C13D C14D O19D C20D -60.5(5) . . . . ?
O22D C20D O19D C14D 63.4(5) . . . . ?
C21D C20D O19D C14D -177.8(4) . . . . ?
O19A C20A O22A C23A -62.0(5) . . . . ?
C21A C20A O22A C23A 179.5(4) . . . . ?
C13A C23A O22A C20A 56.7(5) . . . . ?
O19B C20B O22B C23B -63.2(5) . . . . ?
C21B C20B O22B C23B 177.8(4) . . . . ?
C13B C23B O22B C20B 60.6(5) . . . . ?
C13C C23C O22C C20C 57.9(5) . . . . ?
O19C C20C O22C C23C -60.5(5) . . . . ?
C21C C20C O22C C23C -179.3(4) . . . . ?
C13D C23D O22D C20D 59.6(5) . . . . ?
O19D C20D O22D C23D -63.4(5) . . . . ?
C21D C20D O22D C23D 178.5(4) . . . . ?
