#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315343.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_4315343
loop_
_publ_author_name
'Ashutosh Kumar Mishra'
'Sandeep Verma'
_publ_section_title
;
 Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3691
_journal_page_last               3693
_journal_paper_doi               10.1021/ic100254t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C144 H176 Cl16 Cu10 N60 O2, 2(H4 O), 4(O)'
_chemical_formula_sum            'C144 H184 Cl16 Cu10 N60 O8'
_chemical_formula_weight         4086.11
_chemical_name_common            'Trisadenine copper complex 2'
_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                 101.298(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.558(5)
_cell_length_b                   24.321(5)
_cell_length_c                   32.852(8)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.0
_cell_volume                     17674(7)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            57958
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8653
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         21998
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0922
_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)+(0.1156P)²+94.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                11210
_reflns_number_total             21998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100254t_si_003_2.cif
_cod_data_source_block           Trisadenine_copper_2
_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_original_cell_volume        17675(7)
_cod_database_code               4315343
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 0.17729(4) 0.24593(4) 0.61871(3) 0.024 Uani 1 1 d . . .
Cu2 Cu 0.12209(4) 0.22789(4) 0.52382(3) 0.027 Uani 1 1 d . . .
Cu3 Cu 0.30212(4) 0.21093(4) 0.90322(3) 0.026 Uani 1 1 d . . .
Cu4 Cu 0.10375(4) 0.13637(4) 0.58749(3) 0.026 Uani 1 1 d . . .
Cu5 Cu 0.23080(4) 0.15641(4) 0.56693(3) 0.027 Uani 1 1 d . . .
Cl1 Cl 0.28070(9) 0.22510(8) 0.61161(6) 0.031 Uani 1 1 d . . .
Cl8 Cl 0.12609(9) 0.18609(8) 0.65626(6) 0.028 Uani 1 1 d . . .
Cl6 Cl 0.28224(9) 0.17586(8) 0.96160(6) 0.031 Uani 1 1 d . . .
Cl4 Cl 0.03207(9) 0.18361(8) 0.53963(7) 0.035 Uani 1 1 d . . .
Cl5 Cl 0.13739(9) 0.31078(8) 0.56558(6) 0.031 Uani 1 1 d . . .
Cl7 Cl 0.37065(10) 0.24789(9) 0.87217(7) 0.038 Uani 1 1 d . . .
Cl2 Cl 0.18580(10) 0.07637(8) 0.59204(7) 0.034 Uani 1 1 d . . .
Cl3 Cl 0.19168(14) 0.17566(14) 0.49515(7) 0.071 Uani 1 1 d . . .
N3B N -0.0039(3) 0.3524(3) 0.3968(2) 0.038 Uani 1 1 d . . .
N9B N 0.0674(3) 0.2781(3) 0.4021(2) 0.036 Uani 1 1 d . B .
N6C N 0.0726(3) 0.2977(3) 0.6818(2) 0.028 Uani 1 1 d . . .
H6C H 0.0836 0.2696 0.6692 0.034 Uiso 1 1 calc R . .
N1C N 0.0981(3) 0.3793(3) 0.71814(18) 0.026 Uani 1 1 d . . .
N6B N -0.0104(3) 0.3149(3) 0.5185(2) 0.029 Uani 1 1 d . . .
H6B H 0.0162 0.2946 0.5340 0.035 Uiso 1 1 calc R . .
N3D N -0.2230(3) 0.0166(3) 0.6706(2) 0.034 Uani 1 1 d . . .
N9D N -0.3140(3) 0.0716(3) 0.66768(19) 0.026 Uani 1 1 d . . .
N3A N 0.4253(3) 0.0195(3) 0.5782(2) 0.033 Uani 1 1 d . . .
N1D N -0.1495(3) 0.0619(3) 0.6372(2) 0.033 Uani 1 1 d . . .
N9E N 0.2078(3) 0.3531(3) 0.9209(2) 0.027 Uani 1 1 d . . .
N6E N 0.2323(3) 0.2452(3) 0.8092(2) 0.030 Uani 1 1 d . . .
H6E H 0.2567 0.2240 0.8255 0.036 Uiso 1 1 calc R . .
N6F N 0.1286(3) 0.0542(3) 0.6844(2) 0.033 Uani 1 1 d . . .
H6F H 0.1416 0.0787 0.6694 0.040 Uiso 1 1 calc R . .
N3C N 0.2005(3) 0.4149(3) 0.7328(2) 0.032 Uani 1 1 d . . .
N9F N -0.0377(3) 0.0258(3) 0.5796(2) 0.032 Uani 1 1 d . . .
N9C N 0.2680(3) 0.3637(3) 0.6988(2) 0.030 Uani 1 1 d . . .
N9A N 0.3606(3) 0.0694(3) 0.5227(2) 0.034 Uani 1 1 d . . .
N7D N -0.2912(3) 0.1414(3) 0.6301(2) 0.026 Uani 1 1 d . . .
N6A N 0.3434(3) 0.1158(3) 0.65679(19) 0.033 Uani 1 1 d . . .
H6A H 0.3151 0.1384 0.6466 0.039 Uiso 1 1 calc R . .
N1F N 0.0564(3) -0.0100(3) 0.6928(2) 0.040 Uani 1 1 d . . .
N1E N 0.1593(3) 0.3145(3) 0.80037(19) 0.029 Uani 1 1 d . . .
N3E N 0.1459(3) 0.3769(3) 0.8550(2) 0.027 Uani 1 1 d . . .
N6D N -0.1654(3) 0.1484(3) 0.6066(2) 0.031 Uani 1 1 d . . .
H6D H -0.1887 0.1763 0.5998 0.037 Uiso 1 1 calc R . .
N7B N 0.0816(3) 0.2607(3) 0.4695(2) 0.033 Uani 1 1 d . . .
N7A N 0.3057(3) 0.1178(3) 0.55938(19) 0.025 Uani 1 1 d . . .
N1A N 0.4105(3) 0.0480(3) 0.6457(2) 0.031 Uani 1 1 d . . .
N1B N -0.0360(3) 0.3701(3) 0.4616(2) 0.037 Uani 1 1 d . . .
N7F N 0.0449(3) 0.0780(3) 0.5973(2) 0.029 Uani 1 1 d . . .
N7C N 0.2040(3) 0.3020(3) 0.66389(19) 0.026 Uani 1 1 d . . .
C43 C 0.2973(4) 0.1715(3) 0.7399(2) 0.027 Uani 1 1 d . . .
C6B C -0.0021(4) 0.3294(3) 0.4811(3) 0.029 Uani 1 1 d . . .
C4C C 0.2122(4) 0.3738(3) 0.7084(2) 0.026 Uani 1 1 d . . .
N7E N 0.2525(3) 0.2778(2) 0.9026(2) 0.026 Uani 1 1 d . . .
N3F N -0.0315(3) -0.0297(3) 0.6411(2) 0.041 Uani 1 1 d . . .
C19 C -0.0283(4) 0.2804(3) 0.6454(2) 0.028 Uani 1 1 d . . .
C5F C 0.0397(4) 0.0413(3) 0.6297(3) 0.031 Uani 1 1 d . . .
C5C C 0.1730(4) 0.3351(3) 0.6882(2) 0.028 Uani 1 1 d . . .
C41 C 0.2653(4) 0.0783(3) 0.7178(2) 0.030 Uani 1 1 d . . .
C4F C -0.0114(4) 0.0092(3) 0.6188(3) 0.031 Uani 1 1 d . . .
C40 C 0.2127(4) 0.0855(3) 0.7335(2) 0.029 Uani 1 1 d . . .
C6C C 0.1142(4) 0.3363(3) 0.6953(2) 0.023 Uani 1 1 d . . .
C42 C 0.3075(4) 0.1217(3) 0.7214(2) 0.028 Uani 1 1 d . . .
C5D C -0.2442(3) 0.1046(3) 0.6352(2) 0.025 Uani 1 1 d . . .
C22 C -0.0808(4) 0.2085(3) 0.6026(2) 0.029 Uani 1 1 d . . .
C4B C 0.0320(4) 0.3136(4) 0.4179(2) 0.031 Uani 1 1 d . . .
C8C C 0.2596(4) 0.3210(3) 0.6708(3) 0.032 Uani 1 1 d . . .
H8C H 0.2899 0.3072 0.6581 0.038 Uiso 1 1 calc R . .
C23 C -0.0898(3) 0.2442(3) 0.5681(2) 0.026 Uani 1 1 d . . .
C39 C 0.2007(4) 0.1358(3) 0.7506(2) 0.027 Uani 1 1 d . . .
C5B C 0.0392(4) 0.3029(3) 0.4601(2) 0.029 Uani 1 1 d . . .
C38 C 0.2413(4) 0.1799(3) 0.7528(2) 0.028 Uani 1 1 d . . .
C4D C -0.2588(4) 0.0605(3) 0.6582(2) 0.027 Uani 1 1 d . . .
C24 C -0.0653(4) 0.2973(3) 0.5726(3) 0.029 Uani 1 1 d . . .
C37 C 0.2227(4) 0.2367(3) 0.7638(2) 0.030 Uani 1 1 d . . .
H37A H 0.2458 0.2638 0.7519 0.036 Uiso 1 1 calc R . .
H37B H 0.1802 0.2422 0.7519 0.036 Uiso 1 1 calc R . .
C8D C -0.3324(4) 0.1210(3) 0.6503(2) 0.028 Uani 1 1 d . . .
H8D H -0.3687 0.1382 0.6521 0.033 Uiso 1 1 calc R . .
C29 C -0.1039(3) 0.1499(3) 0.5968(2) 0.028 Uani 1 1 d . . .
H29A H -0.1053 0.1381 0.5684 0.033 Uiso 1 1 calc R . .
H29B H -0.0771 0.1254 0.6152 0.033 Uiso 1 1 calc R . .
C2D C -0.1696(4) 0.0199(4) 0.6589(3) 0.034 Uani 1 1 d . . .
H2D H -0.1433 -0.0095 0.6662 0.041 Uiso 1 1 calc R . .
C4E C 0.1860(3) 0.3458(3) 0.8788(2) 0.025 Uani 1 1 d . . .
C26 C -0.1235(4) 0.2245(3) 0.5259(2) 0.033 Uani 1 1 d . . .
H26A H -0.1292 0.2548 0.5068 0.049 Uiso 1 1 calc R . .
H26B H -0.1621 0.2100 0.5286 0.049 Uiso 1 1 calc R . .
H26C H -0.1004 0.1963 0.5158 0.049 Uiso 1 1 calc R . .
C6D C -0.1869(4) 0.1057(3) 0.6255(2) 0.027 Uani 1 1 d . . .
C36 C 0.1651(4) 0.0417(4) 0.7257(2) 0.036 Uani 1 1 d . . .
H36A H 0.1834 0.0056 0.7260 0.043 Uiso 1 1 calc R . .
H36B H 0.1403 0.0429 0.7467 0.043 Uiso 1 1 calc R . .
C21 C -0.0505(3) 0.2269(3) 0.6412(2) 0.027 Uani 1 1 d . . .
C31 C 0.0097(3) 0.2999(4) 0.6869(3) 0.035 Uani 1 1 d . . .
H31A H -0.0013 0.3371 0.6930 0.043 Uiso 1 1 calc R . .
H31B H 0.0035 0.2759 0.7093 0.043 Uiso 1 1 calc R . .
O1 O 0.1584(2) 0.1923(2) 0.57509(14) 0.021 Uani 1 1 d . . .
C6F C 0.0766(4) 0.0291(4) 0.6693(2) 0.033 Uani 1 1 d . . .
C6E C 0.2032(3) 0.2859(3) 0.8252(2) 0.025 Uani 1 1 d . . .
C2C C 0.1410(3) 0.4153(3) 0.7346(2) 0.027 Uani 1 1 d . . .
H2C H 0.1283 0.4443 0.7492 0.032 Uiso 1 1 calc R . .
C8E C 0.2465(3) 0.3103(3) 0.9339(2) 0.024 Uani 1 1 d . . .
H8E H 0.2661 0.3048 0.9613 0.029 Uiso 1 1 calc R . .
C2B C -0.0331(4) 0.3796(4) 0.4214(3) 0.038 Uani 1 1 d . . .
H2B H -0.0551 0.4098 0.4093 0.045 Uiso 1 1 calc R . .
C4A C 0.3823(4) 0.0563(3) 0.5641(2) 0.030 Uani 1 1 d . . .
C2E C 0.1326(4) 0.3572(3) 0.8165(2) 0.027 Uani 1 1 d . . .
H2E H 0.1013 0.3747 0.7985 0.032 Uiso 1 1 calc R . .
C25 C -0.0341(4) 0.3154(3) 0.6113(3) 0.030 Uani 1 1 d . . .
C30 C -0.0638(4) 0.3328(3) 0.5341(2) 0.027 Uani 1 1 d . . .
H30A H -0.1001 0.3272 0.5132 0.032 Uiso 1 1 calc R . .
H30B H -0.0607 0.3715 0.5415 0.032 Uiso 1 1 calc R . .
C2A C 0.4365(4) 0.0179(3) 0.6192(3) 0.032 Uani 1 1 d . . .
H2A H 0.4659 -0.0071 0.6315 0.038 Uiso 1 1 calc R . .
C27 C -0.0064(4) 0.3732(3) 0.6149(3) 0.037 Uani 1 1 d . . .
H27A H 0.0003 0.3850 0.6433 0.055 Uiso 1 1 calc R . .
H27B H -0.0336 0.3982 0.5980 0.055 Uiso 1 1 calc R . .
H27C H 0.0313 0.3725 0.6056 0.055 Uiso 1 1 calc R . .
C5A C 0.3488(4) 0.0877(3) 0.5867(2) 0.027 Uani 1 1 d . . .
C8B C 0.0973(4) 0.2466(4) 0.4347(2) 0.036 Uani 1 1 d . . .
H8B H 0.1250 0.2191 0.4322 0.043 Uiso 1 1 calc R . .
C34 C 0.2754(4) 0.0243(3) 0.6956(2) 0.035 Uani 1 1 d . . .
H34A H 0.2658 -0.0064 0.7116 0.053 Uiso 1 1 calc R . .
H34B H 0.3168 0.0219 0.6928 0.053 Uiso 1 1 calc R . .
H34C H 0.2497 0.0236 0.6686 0.053 Uiso 1 1 calc R . .
C5E C 0.2158(3) 0.2999(3) 0.8679(2) 0.021 Uani 1 1 d . . .
C8A C 0.3159(4) 0.1061(3) 0.5215(3) 0.033 Uani 1 1 d . . .
H8A H 0.2945 0.1217 0.4972 0.040 Uiso 1 1 calc R . .
C32 C 0.3459(4) 0.2164(4) 0.7464(3) 0.037 Uani 1 1 d . . .
H32A H 0.3828 0.2019 0.7624 0.055 Uiso 1 1 calc R . .
H32B H 0.3326 0.2469 0.7608 0.055 Uiso 1 1 calc R . .
H32C H 0.3528 0.2286 0.7199 0.055 Uiso 1 1 calc R . .
C28 C -0.0375(4) 0.1876(4) 0.6786(3) 0.043 Uani 1 1 d . . .
H28A H -0.0637 0.1563 0.6733 0.064 Uiso 1 1 calc R . .
H28B H -0.0444 0.2064 0.7029 0.064 Uiso 1 1 calc R . .
H28C H 0.0039 0.1757 0.6829 0.064 Uiso 1 1 calc R . .
C6A C 0.3669(3) 0.0842(3) 0.6305(2) 0.023 Uani 1 1 d . . .
C33 C 0.1420(4) 0.1443(4) 0.7662(3) 0.037 Uani 1 1 d . . .
H33A H 0.1115 0.1582 0.7441 0.055 Uiso 1 1 calc R . .
H33B H 0.1487 0.1701 0.7888 0.055 Uiso 1 1 calc R . .
H33C H 0.1290 0.1098 0.7757 0.055 Uiso 1 1 calc R . .
C35 C 0.3635(4) 0.1140(4) 0.7022(2) 0.033 Uani 1 1 d . . .
H35A H 0.3925 0.1430 0.7113 0.040 Uiso 1 1 calc R . .
H35B H 0.3825 0.0789 0.7106 0.040 Uiso 1 1 calc R . .
C2F C 0.0053(4) -0.0363(4) 0.6780(3) 0.047 Uani 1 1 d . . .
H2F H -0.0064 -0.0626 0.6953 0.056 Uiso 1 1 calc R . .
C8F C -0.0026(4) 0.0677(3) 0.5683(3) 0.036 Uani 1 1 d . . .
H8F H -0.0117 0.0862 0.5432 0.043 Uiso 1 1 calc R . .
C1 C 0.3836(5) 0.0480(4) 0.4863(3) 0.050 Uani 1 1 d D . .
H1A H 0.4273 0.0449 0.4931 0.060 Uiso 1 1 calc R . .
H1B H 0.3729 0.0730 0.4630 0.060 Uiso 1 1 calc R . .
C4 C 0.0663(5) 0.2692(4) 0.3580(3) 0.050 Uani 1 1 d U . .
H4A H 0.1033 0.2507 0.3550 0.060 Uiso 1 1 calc R A 1
H4B H 0.0655 0.3046 0.3443 0.060 Uiso 1 1 calc R A 1
C2 C 0.3539(4) -0.0114(4) 0.4743(3) 0.050 Uani 1 1 d D . .
H2A' H 0.3726 -0.0276 0.4530 0.060 Uiso 1 1 calc R . .
H2B' H 0.3627 -0.0350 0.4985 0.060 Uiso 1 1 calc R . .
C5 C 0.0127(5) 0.2354(4) 0.3364(3) 0.050 Uani 1 1 d U B 1
C6 C 0.0109(9) 0.1856(8) 0.3516(6) 0.050 Uani 0.50 1 d PU B 1
H6G H -0.0289 0.1706 0.3428 0.075 Uiso 0.50 1 calc PR B 1
H6H H 0.0206 0.1871 0.3814 0.075 Uiso 0.50 1 calc PR B 1
H6I H 0.0397 0.1627 0.3417 0.075 Uiso 0.50 1 calc PR B 1
C3 C 0.2878(4) -0.0096(4) 0.4592(3) 0.050 Uani 1 1 d . . .
H3A H 0.2729 -0.0462 0.4526 0.075 Uiso 1 1 calc R . .
H3B H 0.2787 0.0130 0.4348 0.075 Uiso 1 1 calc R . .
H3C H 0.2688 0.0056 0.4804 0.075 Uiso 1 1 calc R . .
C7 C 0.0124(9) 0.2231(9) 0.2932(6) 0.050 Uani 0.50 1 d PU . .
H7A H 0.0499 0.2059 0.2909 0.075 Uiso 0.50 1 calc PR B 1
H7B H 0.0077 0.2566 0.2774 0.075 Uiso 0.50 1 calc PR B 1
H7C H -0.0205 0.1987 0.2827 0.075 Uiso 0.50 1 calc PR B 1
C11 C -0.3501(5) 0.0348(4) 0.6902(3) 0.050 Uani 1 1 d . . .
H11A H -0.3655 0.0563 0.7107 0.060 Uiso 1 1 calc R . .
H11B H -0.3237 0.0067 0.7048 0.060 Uiso 1 1 calc R . .
C12 C -0.4021(5) 0.0076(4) 0.6619(3) 0.050 Uani 1 1 d . . .
H12A H -0.4293 0.0355 0.6478 0.060 Uiso 1 1 calc R . .
H12B H -0.4244 -0.0147 0.6782 0.060 Uiso 1 1 calc R . .
C13 C -0.3798(5) -0.0295(4) 0.6289(3) 0.050 Uani 1 1 d . . .
H13A H -0.4140 -0.0463 0.6113 0.075 Uiso 1 1 calc R . .
H13B H -0.3534 -0.0576 0.6428 0.075 Uiso 1 1 calc R . .
H13C H -0.3583 -0.0073 0.6124 0.075 Uiso 1 1 calc R . .
C8 C 0.3230(5) 0.3946(4) 0.7125(3) 0.050 Uani 1 1 d . . .
H8A' H 0.3128 0.4323 0.7179 0.060 Uiso 1 1 calc R . .
H8B' H 0.3462 0.3950 0.6906 0.060 Uiso 1 1 calc R . .
C9 C 0.3619(5) 0.3701(4) 0.7520(3) 0.050 Uani 1 1 d . . .
H9A H 0.3721 0.3326 0.7461 0.060 Uiso 1 1 calc R . .
H9B H 0.3994 0.3907 0.7585 0.060 Uiso 1 1 calc R . .
C10 C 0.3334(5) 0.3698(4) 0.7896(3) 0.050 Uani 1 1 d . . .
H10A H 0.3609 0.3538 0.8126 0.075 Uiso 1 1 calc R . .
H10B H 0.2968 0.3485 0.7839 0.075 Uiso 1 1 calc R . .
H10C H 0.3242 0.4068 0.7964 0.075 Uiso 1 1 calc R . .
C14 C 0.1972(5) 0.4016(4) 0.9451(3) 0.050 Uani 1 1 d . . .
H14A H 0.2055 0.3929 0.9745 0.060 Uiso 1 1 calc R . .
H14B H 0.1553 0.4131 0.9373 0.060 Uiso 1 1 calc R . .
C15 C 0.2396(4) 0.4485(4) 0.9362(3) 0.050 Uani 1 1 d . . .
H15A H 0.2321 0.4558 0.9066 0.060 Uiso 1 1 calc R . .
H15B H 0.2306 0.4818 0.9501 0.060 Uiso 1 1 calc R . .
C17 C -0.0936(5) 0.0025(4) 0.5540(3) 0.050 Uani 1 1 d . . .
H17A H -0.1171 0.0318 0.5386 0.060 Uiso 1 1 calc R . .
H17B H -0.1179 -0.0143 0.5720 0.060 Uiso 1 1 calc R . .
C18 C -0.0785(5) -0.0403(4) 0.5239(3) 0.050 Uani 1 1 d . . .
H18A H -0.0577 -0.0224 0.5043 0.060 Uiso 1 1 calc R . .
H18B H -0.1158 -0.0556 0.5083 0.060 Uiso 1 1 calc R . .
C16 C 0.3040(4) 0.4342(4) 0.9505(3) 0.050 Uani 1 1 d . . .
H16A H 0.3288 0.4640 0.9445 0.075 Uiso 1 1 calc R . .
H16B H 0.3132 0.4017 0.9364 0.075 Uiso 1 1 calc R . .
H16C H 0.3118 0.4276 0.9799 0.075 Uiso 1 1 calc R . .
C119 C -0.0390(5) -0.0871(4) 0.5453(3) 0.050 Uani 1 1 d . . .
H11C H -0.0310 -0.1127 0.5248 0.075 Uiso 1 1 calc R . .
H11D H -0.0597 -0.1056 0.5643 0.075 Uiso 1 1 calc R . .
H11E H -0.0015 -0.0724 0.5603 0.075 Uiso 1 1 calc R . .
O2 O 0.0000 0.4276(4) 0.7500 0.050 Uani 1 2 d S . .
O3 O 0.4584(3) 0.1281(3) 0.8044(2) 0.050 Uani 1 1 d . . .
O4 O 0.3801(7) 0.3738(6) 0.6279(5) 0.050 Uani 0.50 1 d P . .
O6 O 0.2347(7) 0.1228(6) 0.4172(5) 0.050 Uani 0.50 1 d P . .
O5 O 0.4895(6) 0.0394(5) 0.7295(4) 0.050 Uani 0.50 1 d P . .
H1O6 H 0.264(4) 0.132(4) 0.406(3) 0.050 Uiso 1 1 d . . .
H2O6 H 0.244(4) 0.132(4) 0.443(3) 0.050 Uiso 1 1 d . . .
H1O4 H 0.400(4) 0.404(4) 0.629(3) 0.050 Uiso 1 1 d . . .
H2O4 H 0.354(4) 0.375(4) 0.606(3) 0.050 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
O1 Cu1 N7C 175.4(2) . . ?
O1 Cu1 Cl8 84.94(15) . . ?
N7C Cu1 Cl8 97.97(19) . . ?
O1 Cu1 Cl5 84.63(15) . . ?
N7C Cu1 Cl5 96.12(19) . . ?
Cl8 Cu1 Cl5 129.58(8) . . ?
O1 Cu1 Cl1 82.20(15) . . ?
N7C Cu1 Cl1 93.28(19) . . ?
Cl8 Cu1 Cl1 119.87(8) . . ?
Cl5 Cu1 Cl1 107.26(8) . . ?
O1 Cu2 N7B 176.6(3) . . ?
O1 Cu2 Cl3 84.54(16) . . ?
N7B Cu2 Cl3 94.7(2) . . ?
O1 Cu2 Cl5 83.65(16) . . ?
N7B Cu2 Cl5 99.3(2) . . ?
Cl3 Cu2 Cl5 129.99(11) . . ?
O1 Cu2 Cl4 81.10(15) . . ?
N7B Cu2 Cl4 96.4(2) . . ?
Cl3 Cu2 Cl4 119.63(12) . . ?
Cl5 Cu2 Cl4 106.16(8) . . ?
N7E Cu3 N7D 133.0(3) . 2_556 ?
N7E Cu3 Cl7 96.2(2) . . ?
N7D Cu3 Cl7 96.49(19) 2_556 . ?
N7E Cu3 Cl6 96.58(19) . . ?
N7D Cu3 Cl6 97.11(19) 2_556 . ?
Cl7 Cu3 Cl6 146.52(9) . . ?
O1 Cu4 N7F 177.1(2) . . ?
O1 Cu4 Cl4 84.11(15) . . ?
N7F Cu4 Cl4 93.6(2) . . ?
O1 Cu4 Cl2 85.60(16) . . ?
N7F Cu4 Cl2 95.10(19) . . ?
Cl4 Cu4 Cl2 142.01(9) . . ?
O1 Cu4 Cl8 80.07(15) . . ?
N7F Cu4 Cl8 102.5(2) . . ?
Cl4 Cu4 Cl8 111.03(8) . . ?
Cl2 Cu4 Cl8 103.00(8) . . ?
O1 Cu5 N7A 178.7(2) . . ?
O1 Cu5 Cl1 84.60(16) . . ?
N7A Cu5 Cl1 95.65(19) . . ?
O1 Cu5 Cl3 83.62(15) . . ?
N7A Cu5 Cl3 97.31(19) . . ?
Cl1 Cu5 Cl3 120.84(11) . . ?
O1 Cu5 Cl2 83.86(16) . . ?
N7A Cu5 Cl2 94.9(2) . . ?
Cl1 Cu5 Cl2 122.67(8) . . ?
Cl3 Cu5 Cl2 113.28(11) . . ?
Cu5 Cl1 Cu1 81.84(7) . . ?
Cu1 Cl8 Cu4 81.92(7) . . ?
Cu4 Cl4 Cu2 82.23(7) . . ?
Cu1 Cl5 Cu2 81.73(7) . . ?
Cu4 Cl2 Cu5 81.69(7) . . ?
Cu2 Cl3 Cu5 81.82(8) . . ?
C2B N3B C4B 111.1(7) . . ?
C4B N9B C8B 107.0(7) . . ?
C4B N9B C4 125.5(7) . . ?
C8B N9B C4 126.7(8) . . ?
C6C N6C C31 124.7(7) . . ?
C6C N6C H6C 117.6 . . ?
C31 N6C H6C 117.6 . . ?
C2C N1C C6C 118.1(7) . . ?
C6B N6B C30 121.3(7) . . ?
C6B N6B H6B 119.3 . . ?
C30 N6B H6B 119.3 . . ?
C2D N3D C4D 112.6(7) . . ?
C8D N9D C4D 107.3(6) . . ?
C8D N9D C11 125.7(7) . . ?
C4D N9D C11 126.9(7) . . ?
C2A N3A C4A 110.8(7) . . ?
C6D N1D C2D 118.6(7) . . ?
C8E N9E C4E 107.2(6) . . ?
C8E N9E C14 127.0(7) . . ?
C4E N9E C14 125.4(7) . . ?
C6E N6E C37 120.5(7) . . ?
C6E N6E H6E 119.7 . . ?
C37 N6E H6E 119.7 . . ?
C6F N6F C36 122.7(7) . . ?
C6F N6F H6F 118.6 . . ?
C36 N6F H6F 118.6 . . ?
C4C N3C C2C 110.1(7) . . ?
C4F N9F C8F 107.7(7) . . ?
C4F N9F C17 125.8(7) . . ?
C8F N9F C17 126.5(7) . . ?
C8C N9C C4C 106.0(6) . . ?
C8C N9C C8 126.8(7) . . ?
C4C N9C C8 127.0(7) . . ?
C8A N9A C4A 107.4(7) . . ?
C8A N9A C1 126.0(8) . . ?
C4A N9A C1 126.5(7) . . ?
C8D N7D C5D 107.1(7) . . ?
C8D N7D Cu3 124.1(5) . 2_556 ?
C5D N7D Cu3 128.7(5) . 2_556 ?
C6A N6A C35 123.7(7) . . ?
C6A N6A H6A 118.2 . . ?
C35 N6A H6A 118.2 . . ?
C2F N1F C6F 119.6(8) . . ?
C6E N1E C2E 119.3(7) . . ?
C4E N3E C2E 111.0(7) . . ?
C6D N6D C29 123.6(7) . . ?
C6D N6D H6D 118.2 . . ?
C29 N6D H6D 118.2 . . ?
C8B N7B C5B 106.9(7) . . ?
C8B N7B Cu2 121.3(6) . . ?
C5B N7B Cu2 131.6(6) . . ?
C8A N7A C5A 105.1(6) . . ?
C8A N7A Cu5 121.5(6) . . ?
C5A N7A Cu5 132.0(5) . . ?
C6A N1A C2A 119.5(7) . . ?
C6B N1B C2B 117.5(8) . . ?
C8F N7F C5F 104.4(7) . . ?
C8F N7F Cu4 119.4(6) . . ?
C5F N7F Cu4 136.2(6) . . ?
C8C N7C C5C 105.2(7) . . ?
C8C N7C Cu1 120.1(5) . . ?
C5C N7C Cu1 133.8(5) . . ?
C42 C43 C38 119.2(7) . . ?
C42 C43 C32 120.2(7) . . ?
C38 C43 C32 120.6(7) . . ?
N6B C6B N1B 118.1(8) . . ?
N6B C6B C5B 123.7(7) . . ?
N1B C6B C5B 118.2(7) . . ?
N3C C4C C5C 128.2(7) . . ?
N3C C4C N9C 124.5(7) . . ?
C5C C4C N9C 107.4(7) . . ?
C8E N7E C5E 105.9(6) . . ?
C8E N7E Cu3 128.9(5) . . ?
C5E N7E Cu3 125.2(5) . . ?
C4F N3F C2F 111.4(7) . . ?
C25 C19 C21 121.2(7) . . ?
C25 C19 C31 118.2(7) . . ?
C21 C19 C31 120.3(7) . . ?
C4F C5F N7F 110.5(7) . . ?
C4F C5F C6F 115.2(8) . . ?
N7F C5F C6F 134.2(8) . . ?
C4C C5C C6C 116.9(7) . . ?
C4C C5C N7C 108.8(7) . . ?
C6C C5C N7C 134.4(7) . . ?
C40 C41 C42 119.0(7) . . ?
C40 C41 C34 119.8(7) . . ?
C42 C41 C34 121.2(8) . . ?
N3F C4F N9F 126.6(8) . . ?
N3F C4F C5F 128.1(8) . . ?
N9F C4F C5F 105.3(7) . . ?
C39 C40 C41 120.3(7) . . ?
C39 C40 C36 120.2(8) . . ?
C41 C40 C36 118.8(8) . . ?
N6C C6C N1C 118.0(7) . . ?
N6C C6C C5C 124.1(7) . . ?
N1C C6C C5C 117.9(7) . . ?
C43 C42 C41 121.2(8) . . ?
C43 C42 C35 120.6(8) . . ?
C41 C42 C35 118.1(7) . . ?
N7D C5D C4D 108.0(7) . . ?
N7D C5D C6D 133.6(7) . . ?
C4D C5D C6D 118.0(7) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 C29 120.8(7) . . ?
C23 C22 C29 119.2(7) . . ?
N3B C4B N9B 126.4(7) . . ?
N3B C4B C5B 125.9(8) . . ?
N9B C4B C5B 107.6(7) . . ?
N7C C8C N9C 112.5(7) . . ?
N7C C8C H8C 123.7 . . ?
N9C C8C H8C 123.7 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 C26 120.2(7) . . ?
C22 C23 C26 120.3(7) . . ?
C40 C39 C38 121.1(7) . . ?
C40 C39 C33 120.2(8) . . ?
C38 C39 C33 118.7(7) . . ?
C4B C5B N7B 107.4(7) . . ?
C4B C5B C6B 116.2(7) . . ?
N7B C5B C6B 135.6(7) . . ?
C39 C38 C43 118.9(7) . . ?
C39 C38 C37 120.2(7) . . ?
C43 C38 C37 120.5(7) . . ?
N3D C4D N9D 127.2(7) . . ?
N3D C4D C5D 125.6(7) . . ?
N9D C4D C5D 107.1(7) . . ?
C25 C24 C23 120.3(8) . . ?
C25 C24 C30 118.9(7) . . ?
C23 C24 C30 120.1(7) . . ?
N6E C37 C38 112.2(6) . . ?
N6E C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N6E C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N7D C8D N9D 110.5(7) . . ?
N7D C8D H8D 124.8 . . ?
N9D C8D H8D 124.8 . . ?
N6D C29 C22 107.9(6) . . ?
N6D C29 H29A 110.1 . . ?
C22 C29 H29A 110.1 . . ?
N6D C29 H29B 110.1 . . ?
C22 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N3D C2D N1D 127.0(8) . . ?
N3D C2D H2D 116.5 . . ?
N1D C2D H2D 116.5 . . ?
N3E C4E N9E 126.1(7) . . ?
N3E C4E C5E 128.7(7) . . ?
N9E C4E C5E 105.3(7) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6D C6D N1D 118.3(7) . . ?
N6D C6D C5D 123.7(8) . . ?
N1D C6D C5D 118.0(7) . . ?
N6F C36 C40 105.2(6) . . ?
N6F C36 H36A 110.7 . . ?
C40 C36 H36A 110.7 . . ?
N6F C36 H36B 110.7 . . ?
C40 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C22 C21 C19 119.7(7) . . ?
C22 C21 C28 120.8(7) . . ?
C19 C21 C28 119.4(7) . . ?
N6C C31 C19 105.8(6) . . ?
N6C C31 H31A 110.6 . . ?
C19 C31 H31A 110.6 . . ?
N6C C31 H31B 110.6 . . ?
C19 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
Cu5 O1 Cu1 110.1(2) . . ?
Cu5 O1 Cu2 108.1(2) . . ?
Cu1 O1 Cu2 110.0(2) . . ?
Cu5 O1 Cu4 107.7(2) . . ?
Cu1 O1 Cu4 112.2(2) . . ?
Cu2 O1 Cu4 108.7(2) . . ?
N6F C6F N1F 118.7(7) . . ?
N6F C6F C5F 123.8(8) . . ?
N1F C6F C5F 117.5(8) . . ?
N1E C6E N6E 119.9(7) . . ?
N1E C6E C5E 117.2(7) . . ?
N6E C6E C5E 122.9(7) . . ?
N1C C2C N3C 128.4(7) . . ?
N1C C2C H2C 115.8 . . ?
N3C C2C H2C 115.8 . . ?
N7E C8E N9E 111.4(7) . . ?
N7E C8E H8E 124.3 . . ?
N9E C8E H8E 124.3 . . ?
N3B C2B N1B 129.6(8) . . ?
N3B C2B H2B 115.2 . . ?
N1B C2B H2B 115.2 . . ?
N3A C4A N9A 125.9(7) . . ?
N3A C4A C5A 128.1(8) . . ?
N9A C4A C5A 105.9(7) . . ?
N3E C2E N1E 127.6(7) . . ?
N3E C2E H2E 116.2 . . ?
N1E C2E H2E 116.2 . . ?
C19 C25 C24 119.3(8) . . ?
C19 C25 C27 121.8(7) . . ?
C24 C25 C27 118.8(8) . . ?
N6B C30 C24 106.0(6) . . ?
N6B C30 H30A 110.5 . . ?
C24 C30 H30A 110.5 . . ?
N6B C30 H30B 110.5 . . ?
C24 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N3A C2A N1A 128.2(8) . . ?
N3A C2A H2A 115.9 . . ?
N1A C2A H2A 115.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4A C5A N7A 109.1(7) . . ?
C4A C5A C6A 115.6(7) . . ?
N7A C5A C6A 135.3(7) . . ?
N7B C8B N9B 111.0(8) . . ?
N7B C8B H8B 124.5 . . ?
N9B C8B H8B 124.5 . . ?
C41 C34 H34A 109.5 . . ?
C41 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C41 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7E C5E C4E 110.1(6) . . ?
N7E C5E C6E 134.1(7) . . ?
C4E C5E C6E 115.7(7) . . ?
N7A C8A N9A 112.4(8) . . ?
N7A C8A H8A 123.8 . . ?
N9A C8A H8A 123.8 . . ?
C43 C32 H32A 109.5 . . ?
C43 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C43 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6A C6A N1A 119.3(7) . . ?
N6A C6A C5A 123.2(7) . . ?
N1A C6A C5A 117.5(7) . . ?
C39 C33 H33A 109.5 . . ?
C39 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C39 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6A C35 C42 107.5(6) . . ?
N6A C35 H35A 110.2 . . ?
C42 C35 H35A 110.2 . . ?
N6A C35 H35B 110.2 . . ?
C42 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
N1F C2F N3F 128.1(9) . . ?
N1F C2F H2F 116.0 . . ?
N3F C2F H2F 116.0 . . ?
N7F C8F N9F 112.0(7) . . ?
N7F C8F H8F 124.0 . . ?
N9F C8F H8F 124.0 . . ?
N9A C1 C2 108.5(8) . . ?
N9A C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N9A C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N9B C4 C5 113.7(8) . . ?
N9B C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
N9B C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C3 C2 C1 113.6(8) . . ?
C3 C2 H2A' 108.8 . . ?
C1 C2 H2A' 108.8 . . ?
C3 C2 H2B' 108.8 . . ?
C1 C2 H2B' 108.8 . . ?
H2A' C2 H2B' 107.7 . . ?
C6 C5 C7 100.8(14) . . ?
C6 C5 C4 113.7(13) . . ?
C7 C5 C4 114.8(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N9D C11 C12 113.1(8) . . ?
N9D C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N9D C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.4(8) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9C C8 C9 112.0(8) . . ?
N9C C8 H8A' 109.2 . . ?
C9 C8 H8A' 109.2 . . ?
N9C C8 H8B' 109.2 . . ?
C9 C8 H8B' 109.2 . . ?
H8A' C8 H8B' 107.9 . . ?
C10 C9 C8 115.5(9) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N9E C14 C15 108.5(8) . . ?
N9E C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N9E C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C14 111.8(9) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N9F C17 C18 110.9(8) . . ?
N9F C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N9F C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C119 113.3(9) . . ?
C17 C18 H18A 108.9 . . ?
C119 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C119 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C119 H11C 109.5 . . ?
C18 C119 H11D 109.5 . . ?
H11C C119 H11D 109.5 . . ?
C18 C119 H11E 109.5 . . ?
H11C C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H1O4 O4 H2O4 108(9) . . ?
H1O6 O6 H2O6 108(9) . . ?
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 1.922(5) . ?
Cu1 N7C 2.018(6) . ?
Cu1 Cl8 2.352(2) . ?
Cu1 Cl5 2.393(2) . ?
Cu1 Cl1 2.443(2) . ?
Cu2 O1 1.928(5) . ?
Cu2 N7B 2.003(7) . ?
Cu2 Cl3 2.355(3) . ?
Cu2 Cl5 2.425(2) . ?
Cu2 Cl4 2.443(2) . ?
Cu3 N7E 1.972(6) . ?
Cu3 N7D 2.004(6) 2_556 ?
Cu3 Cl7 2.204(2) . ?
Cu3 Cl6 2.223(2) . ?
Cu4 O1 1.933(5) . ?
Cu4 N7F 2.012(7) . ?
Cu4 Cl4 2.326(2) . ?
Cu4 Cl2 2.339(2) . ?
Cu4 Cl8 2.525(2) . ?
Cu5 O1 1.917(5) . ?
Cu5 N7A 1.989(6) . ?
Cu5 Cl1 2.359(2) . ?
Cu5 Cl3 2.397(3) . ?
Cu5 Cl2 2.414(2) . ?
N3B C2B 1.316(11) . ?
N3B C4B 1.343(11) . ?
N9B C4B 1.348(11) . ?
N9B C8B 1.379(11) . ?
N9B C4 1.460(11) . ?
N6C C6C 1.340(10) . ?
N6C C31 1.462(9) . ?
N6C H6C 0.8600 . ?
N1C C2C 1.338(10) . ?
N1C C6C 1.377(9) . ?
N6B C6B 1.326(10) . ?
N6B C30 1.464(10) . ?
N6B H6B 0.8600 . ?
N3D C2D 1.337(10) . ?
N3D C4D 1.352(10) . ?
N9D C8D 1.360(10) . ?
N9D C4D 1.367(10) . ?
N9D C11 1.500(11) . ?
N3A C2A 1.324(10) . ?
N3A C4A 1.334(10) . ?
N1D C6D 1.367(10) . ?
N1D C2D 1.371(10) . ?
N9E C8E 1.372(10) . ?
N9E C4E 1.386(10) . ?
N9E C14 1.469(11) . ?
N6E C6E 1.351(10) . ?
N6E C37 1.477(9) . ?
N6E H6E 0.8600 . ?
N6F C6F 1.330(11) . ?
N6F C36 1.476(10) . ?
N6F H6F 0.8600 . ?
N3C C4C 1.342(10) . ?
N3C C2C 1.355(10) . ?
N9F C4F 1.367(10) . ?
N9F C8F 1.384(10) . ?
N9F C17 1.486(12) . ?
N9C C8C 1.375(10) . ?
N9C C4C 1.379(10) . ?
N9C C8 1.446(12) . ?
N9A C8A 1.340(10) . ?
N9A C4A 1.388(10) . ?
N9A C1 1.488(11) . ?
N7D C8D 1.337(10) . ?
N7D C5D 1.373(10) . ?
N7D Cu3 2.004(6) 2_556 ?
N6A C6A 1.341(9) . ?
N6A C35 1.471(10) . ?
N6A H6A 0.8600 . ?
N1F C2F 1.324(11) . ?
N1F C6F 1.357(10) . ?
N1E C6E 1.346(10) . ?
N1E C2E 1.358(10) . ?
N3E C4E 1.311(10) . ?
N3E C2E 1.334(9) . ?
N6D C6D 1.347(10) . ?
N6D C29 1.486(10) . ?
N6D H6D 0.8600 . ?
N7B C8B 1.310(10) . ?
N7B C5B 1.395(10) . ?
N7A C8A 1.339(10) . ?
N7A C5A 1.396(10) . ?
N1A C6A 1.342(10) . ?
N1A C2A 1.354(10) . ?
N1B C6B 1.336(10) . ?
N1B C2B 1.355(10) . ?
N7F C8F 1.311(11) . ?
N7F C5F 1.411(10) . ?
N7C C8C 1.314(10) . ?
N7C C5C 1.413(10) . ?
C43 C42 1.395(11) . ?
C43 C38 1.423(11) . ?
C43 C32 1.534(11) . ?
C6B C5B 1.418(11) . ?
C4C C5C 1.369(11) . ?
N7E C8E 1.324(9) . ?
N7E C5E 1.380(9) . ?
N3F C4F 1.330(10) . ?
N3F C2F 1.338(12) . ?
C19 C25 1.391(11) . ?
C19 C21 1.392(11) . ?
C19 C31 1.537(11) . ?
C5F C4F 1.379(11) . ?
C5F C6F 1.432(12) . ?
C5C C6C 1.390(10) . ?
C41 C40 1.395(11) . ?
C41 C42 1.411(12) . ?
C41 C34 1.541(11) . ?
C40 C39 1.394(11) . ?
C40 C36 1.498(11) . ?
C42 C35 1.529(11) . ?
C5D C4D 1.388(10) . ?
C5D C6D 1.392(11) . ?
C22 C21 1.391(11) . ?
C22 C23 1.410(11) . ?
C22 C29 1.516(11) . ?
C4B C5B 1.390(10) . ?
C8C H8C 0.9300 . ?
C23 C24 1.402(11) . ?
C23 C26 1.522(11) . ?
C39 C38 1.402(11) . ?
C39 C33 1.526(11) . ?
C38 C37 1.509(11) . ?
C24 C25 1.398(11) . ?
C24 C30 1.537(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C8D H8D 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C2D H2D 0.9300 . ?
C4E C5E 1.386(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C21 C28 1.538(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C6E C5E 1.418(10) . ?
C2C H2C 0.9300 . ?
C8E H8E 0.9300 . ?
C2B H2B 0.9300 . ?
C4A C5A 1.389(11) . ?
C2E H2E 0.9300 . ?
C25 C27 1.533(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C2A H2A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5A C6A 1.417(10) . ?
C8B H8B 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C8A H8A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2F H2F 0.9300 . ?
C8F H8F 0.9300 . ?
C1 C2 1.609(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C4 C5 1.518(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C3 1.477(14) . ?
C2 H2A' 0.9700 . ?
C2 H2B' 0.9700 . ?
C5 C6 1.31(2) . ?
C5 C7 1.45(2) . ?
C6 H6G 0.9600 . ?
C6 H6H 0.9600 . ?
C6 H6I 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.500(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.567(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 C9 1.537(14) . ?
C8 H8A' 0.9700 . ?
C8 H8B' 0.9700 . ?
C9 C10 1.500(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 C15 1.553(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.478(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.520(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C119 1.529(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C119 H11C 0.9600 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
O4 H1O4 0.85(10) . ?
O4 H2O4 0.85(10) . ?
O6 H1O6 0.85(10) . ?
O6 H2O6 0.85(10) . ?
O5 O5 1.34(2) 2_656 ?
