#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:53:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239658.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_7239658
loop_
_publ_author_name
'Liu, Jin-Hua'
'Zhang, Jing'
'Zhao, Dan'
'Lin, Li-Dan'
'Sun, Yan-Qiong'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 The incorporation of heterovalent copper-oxo and copper-halide clusters
 for the fabrication of three porous cluster organic frameworks:
 syntheses, structures and iodine adsorption/release study
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              821
_journal_page_last               828
_journal_paper_doi               10.1039/C9CE01745C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C112 H80 Cu8 I4 N8 O16'
_chemical_formula_weight         2809.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.5710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   63.596(2)
_cell_length_b                   19.6651(7)
_cell_length_c                   41.5695(14)
_cell_measurement_reflns_used    95942
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      66.77
_cell_measurement_theta_min      3.084
_cell_volume                     39490(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            92426
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.895
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             11038
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.607
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         32917
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.3334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27897
_reflns_number_total             32917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01745c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7239657--7239659.cif.

 Adding full bibliography for 7239657--7239659.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239658
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.4009
_shelx_estimated_absorpt_t_max   0.7528
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.21032(2) -0.28678(6) 0.19348(4) 0.0482(3) Uani 1 1 d . .
Cu2 Cu 0.24806(3) -0.38464(6) 0.22025(4) 0.0499(3) Uani 1 1 d . .
Cu3 Cu 0.21888(3) -0.38534(5) 0.24531(4) 0.0488(3) Uani 1 1 d . .
Cu4 Cu 0.25850(2) -0.29191(6) 0.27430(4) 0.0523(3) Uani 1 1 d . .
Cu5 Cu 0.26064(2) 0.46360(4) 0.03287(2) 0.0252(2) Uani 1 1 d . .
Cu6 Cu 0.00297(2) 0.29966(5) -0.01299(3) 0.0315(2) Uani 1 1 d . .
Cu7 Cu 0.22459(2) 0.53229(4) -0.03854(2) 0.0246(2) Uani 1 1 d . .
Cu8 Cu -0.02340(2) 0.22897(5) 0.00568(3) 0.0302(2) Uani 1 1 d . .
I1 I 0.21340(2) -0.26142(2) 0.26255(2) 0.04583(16) Uani 1 1 d . .
I2 I 0.27677(2) -0.41832(3) 0.30007(2) 0.05018(17) Uani 1 1 d . .
I3 I 0.25519(2) -0.25903(3) 0.20540(2) 0.05275(17) Uani 1 1 d . .
I4 I 0.19034(2) -0.40978(3) 0.16405(2) 0.05100(17) Uani 1 1 d . .
O1 O 0.00006(10) 0.1499(3) 0.01872(17) 0.0440(11) Uani 1 1 d . .
O2 O 0.02179(11) 0.2104(3) 0.0028(2) 0.0541(14) Uani 1 1 d . .
O3 O -0.04332(10) 0.3170(3) -0.01123(17) 0.0453(11) Uani 1 1 d . .
O4 O -0.02041(11) 0.3778(3) -0.02518(19) 0.0520(13) Uani 1 1 d . .
O5 O 0.26177(10) 0.5487(2) 0.05847(13) 0.0372(10) Uani 1 1 d . .
O6 O 0.23787(10) 0.6122(2) -0.00068(14) 0.0370(10) Uani 1 1 d . .
O7 O 0.19940(8) 0.5101(3) -0.02788(14) 0.0376(10) Uani 1 1 d . .
O8 O 0.22759(9) 0.4379(2) 0.02541(14) 0.0341(9) Uani 1 1 d . .
O9 O 0.28558(9) 0.5034(3) 0.02461(15) 0.0434(11) Uani 1 1 d . .
O10 O 0.21960(10) 0.4389(2) -0.06162(14) 0.0392(10) Uani 1 1 d . .
O11 O 0.25437(9) 0.3862(2) -0.00176(13) 0.0356(10) Uani 1 1 d . .
O12 O 0.25394(9) 0.5458(2) -0.04114(14) 0.0362(10) Uani 1 1 d . .
O13 O -0.02657(10) 0.2677(3) -0.07123(15) 0.0507(13) Uani 1 1 d . .
O14 O -0.04814(10) 0.2050(3) -0.05512(15) 0.0477(12) Uani 1 1 d . .
O15 O 0.00561(11) 0.2627(3) 0.06307(15) 0.0492(13) Uani 1 1 d . .
O16 O 0.02705(12) 0.3231(4) 0.04681(16) 0.0696(19) Uani 1 1 d . .
N1 N 0.29595(11) 0.4219(3) 0.09243(17) 0.0371(12) Uani 1 1 d . .
N2 N 0.19119(11) 0.5753(3) -0.09824(17) 0.0343(11) Uani 1 1 d . .
N4 N 0.25691(15) -0.4520(3) 0.1941(2) 0.0478(15) Uani 1 1 d . .
N5 N 0.28928(14) -0.2262(4) 0.3160(2) 0.0569(17) Uani 1 1 d . .
N6 N 0.18145(15) -0.2165(4) 0.1534(2) 0.0538(16) Uani 1 1 d . .
N7 N -0.04745(11) 0.1809(3) 0.01842(19) 0.0418(13) Uani 1 1 d . .
N8 N 0.03026(11) 0.3416(4) -0.0213(2) 0.0470(15) Uani 1 1 d . .
C2 C 0.20464(13) 0.4668(3) -0.0015(2) 0.0321(13) Uani 1 1 d . .
C3 C 0.23574(13) 0.3903(3) -0.0414(2) 0.0332(13) Uani 1 1 d . .
C4 C -0.03930(14) 0.3685(4) -0.0235(2) 0.0428(15) Uani 1 1 d . .
C5 C 0.2861(3) 0.8572(6) 0.1721(4) 0.084(3) Uani 1 1 d . U
H5 H 0.2938 0.8201 0.1903 0.101 Uiso 1 1 calc R U
C6 C 0.18146(14) 0.4479(4) -0.0023(2) 0.0451(17) Uani 1 1 d . .
C7 C 0.01825(13) 0.1572(4) 0.0157(2) 0.0394(15) Uani 1 1 d . .
C9 C 0.25881(14) 0.6674(3) 0.0648(2) 0.0362(14) Uani 1 1 d . .
C10 C 0.0809(3) 0.5998(8) -0.3314(5) 0.116(5) Uani 1 1 d . U
H10 H 0.0914 0.5616 -0.3259 0.139 Uiso 1 1 calc R U
C10A C 0.02414(17) 0.6980(4) -0.4276(2) 0.053(2) Uani 1 1 d . .
C15 C 0.0688(2) 0.6868(6) -0.3094(3) 0.074(3) Uani 1 1 d . .
H15 H 0.0706 0.7103 -0.2883 0.089 Uiso 1 1 calc R U
C16 C 0.26054(15) -0.5557(4) 0.1511(2) 0.0383(14) Uani 1 1 d . .
C18 C 0.30829(16) 0.4576(4) 0.1280(2) 0.0491(18) Uani 1 1 d . .
H18 H 0.3014 0.5005 0.1261 0.059 Uiso 1 1 calc R U
C19 C 0.0595(3) 0.6180(7) -0.3726(4) 0.097(4) Uani 1 1 d . U
H19 H 0.0549 0.5899 -0.3944 0.116 Uiso 1 1 calc R U
C20 C 0.04782(19) 0.7038(6) -0.3507(3) 0.067(3) Uani 1 1 d . .
H20 H 0.0350 0.7364 -0.3571 0.081 Uiso 1 1 calc R U
C21 C 0.15394(17) -0.2305(5) 0.1278(3) 0.055(2) Uani 1 1 d . .
H21 H 0.1485 -0.2755 0.1249 0.066 Uiso 1 1 calc R U
C22 C 0.25124(19) 0.7305(4) 0.0474(3) 0.0503(18) Uani 1 1 d . .
H22 H 0.2415 0.7355 0.0186 0.060 Uiso 1 1 calc R U
C24 C 0.11990(19) -0.0603(5) 0.0884(3) 0.064(2) Uani 1 1 d . .
H24 H 0.1262 -0.0168 0.0900 0.076 Uiso 1 1 calc R U
C27 C 0.2489(2) -0.4930(5) 0.1327(3) 0.063(2) Uani 1 1 d . .
H27 H 0.2421 -0.4838 0.1054 0.076 Uiso 1 1 calc R U
C28 C 0.13413(19) -0.1819(5) 0.1062(3) 0.061(2) Uani 1 1 d . .
H28 H 0.1156 -0.1946 0.0892 0.073 Uiso 1 1 calc R U
C29 C 0.26941(19) -0.5124(4) 0.2123(3) 0.0508(18) Uani 1 1 d . .
H29 H 0.2769 -0.5194 0.2401 0.061 Uiso 1 1 calc R U
C30 C 0.0452(2) 0.6752(6) -0.3821(3) 0.078(3) Uani 1 1 d . .
C31 C -0.04250(16) 0.1201(5) 0.0357(3) 0.0525(19) Uani 1 1 d . .
H31 H -0.0263 0.0976 0.0461 0.063 Uiso 1 1 calc R U
C32 C 0.34183(17) 0.3722(5) 0.1713(3) 0.060(2) Uani 1 1 d . .
C33 C 0.1684(2) -0.0993(5) 0.1344(4) 0.076(3) Uani 1 1 d . .
H33 H 0.1741 -0.0545 0.1374 0.091 Uiso 1 1 calc R U
C34 C 0.07763(18) 0.0517(5) 0.0412(3) 0.065(3) Uani 1 1 d . .
H34 H 0.0925 0.0570 0.0421 0.078 Uiso 1 1 calc R U
C35 C 0.14053(17) -0.1137(4) 0.1085(3) 0.0526(19) Uani 1 1 d . .
C36 C 0.30768(15) 0.3630(4) 0.0961(2) 0.0470(17) Uani 1 1 d . .
H36 H 0.3000 0.3387 0.0715 0.056 Uiso 1 1 calc R U
C37 C -0.06067(17) 0.0889(5) 0.0387(3) 0.063(2) Uani 1 1 d . .
H37 H -0.0564 0.0464 0.0515 0.075 Uiso 1 1 calc R U
C39 C 0.03692(14) 0.0987(4) 0.0268(2) 0.0447(16) Uani 1 1 d . .
C41 C 0.03281(15) 0.0362(4) 0.0367(3) 0.0506(18) Uani 1 1 d . .
H41 H 0.0177 0.0297 0.0351 0.061 Uiso 1 1 calc R U
C42 C 0.1581(2) 0.5598(5) -0.1727(3) 0.064(2) Uani 1 1 d . .
H42 H 0.1519 0.5338 -0.1962 0.076 Uiso 1 1 calc R U
C44 C -0.07073(18) 0.2110(5) 0.0044(3) 0.061(2) Uani 1 1 d . .
H44 H -0.0745 0.2539 -0.0076 0.073 Uiso 1 1 calc R U
C45 C 0.33060(18) 0.4341(5) 0.1670(3) 0.064(2) Uani 1 1 d . .
H45 H 0.3382 0.4605 0.1909 0.076 Uiso 1 1 calc R U
C47 C 0.37993(19) -0.0843(4) 0.4069(3) 0.057(2) Uani 1 1 d . .
H47 H 0.3858 -0.1271 0.4061 0.068 Uiso 1 1 calc R U
C48 C 0.07518(18) 0.3319(5) -0.0010(3) 0.066(2) Uani 1 1 d . .
H48 H 0.0920 0.3089 0.0145 0.080 Uiso 1 1 calc R U
C49 C 0.05489(16) 0.3127(4) 0.0001(3) 0.055(2) Uani 1 1 d . .
H49 H 0.0588 0.2761 0.0175 0.066 Uiso 1 1 calc R U
C50 C 0.35331(18) -0.0781(4) 0.3897(3) 0.0533(19) Uani 1 1 d . .
H50 H 0.3481 -0.0363 0.3931 0.064 Uiso 1 1 calc R U
C51 C 0.13813(18) 0.4136(6) -0.0037(3) 0.069(3) Uani 1 1 d . .
C52 C 0.2760(2) 0.8469(7) 0.1352(4) 0.091(4) Uani 1 1 d . U
H52 H 0.2707 0.8858 0.1188 0.109 Uiso 1 1 calc R U
C53 C 0.05929(18) 0.1074(5) 0.0288(4) 0.066(3) Uani 1 1 d . .
H53 H 0.0624 0.1493 0.0222 0.079 Uiso 1 1 calc R U
C54 C 0.18106(17) 0.5402(4) -0.1330(2) 0.0499(18) Uani 1 1 d . .
H54 H 0.1900 0.5003 -0.1302 0.060 Uiso 1 1 calc R U
C55 C 0.14410(19) 0.6191(5) -0.1779(2) 0.061(2) Uani 1 1 d . .
C57 C 0.2475(3) -0.4436(4) 0.1553(3) 0.068(3) Uani 1 1 d . .
H57 H 0.2394 -0.4021 0.1422 0.082 Uiso 1 1 calc R U
C58 C 0.18553(17) 0.4033(5) 0.0263(3) 0.060(2) Uani 1 1 d . .
H58 H 0.2028 0.3832 0.0461 0.072 Uiso 1 1 calc R U
C59 C 0.27860(19) 0.7185(5) 0.1312(3) 0.065(3) Uani 1 1 d . .
H59 H 0.2875 0.7142 0.1598 0.078 Uiso 1 1 calc R U
C60 C 0.0871(3) 0.6365(7) -0.2980(3) 0.088(3) Uani 1 1 d . U
C62 C 0.1193(2) 0.6435(6) -0.2197(3) 0.070(3) Uani 1 1 d . .
H62 H 0.1100 0.6810 -0.2207 0.084 Uiso 1 1 calc R U
C63 C 0.16402(19) 0.3871(6) 0.0262(3) 0.070(3) Uani 1 1 d . .
H63 H 0.1674 0.3580 0.0467 0.084 Uiso 1 1 calc R U
C66 C 0.33156(18) -0.1307(4) 0.3660(3) 0.059(2) Uani 1 1 d . .
C68 C 0.18826(19) -0.1510(4) 0.1562(4) 0.073(3) Uani 1 1 d . .
H68 H 0.2069 -0.1394 0.1732 0.087 Uiso 1 1 calc R U
C69 C 0.2846(2) -0.1649(4) 0.3220(4) 0.075(3) Uani 1 1 d . .
H69 H 0.2665 -0.1534 0.3093 0.090 Uiso 1 1 calc R U
C70 C 0.26035(14) -0.6087(3) 0.1258(2) 0.0379(14) Uani 1 1 d . .
H70 H 0.2519 -0.5979 0.0980 0.046 Uiso 1 1 calc R U
C71 C 0.1551(2) 0.6563(5) -0.1425(3) 0.089(4) Uani 1 1 d . .
H71 H 0.1468 0.6970 -0.1446 0.107 Uiso 1 1 calc R U
C72 C 0.27099(16) -0.6696(4) 0.1391(2) 0.0414(15) Uani 1 1 d . .
H72 H 0.2805 -0.6791 0.1675 0.050 Uiso 1 1 calc R U
C74 C -0.08973(19) 0.1836(5) 0.0064(3) 0.069(3) Uani 1 1 d . .
H74 H -0.1055 0.2077 -0.0034 0.082 Uiso 1 1 calc R U
C76 C 0.3651(2) 0.3413(6) 0.2128(3) 0.074(3) Uani 1 1 d . .
H76 H 0.3760 0.3080 0.2141 0.089 Uiso 1 1 calc R U
C77 C 0.1094(3) 0.6152(6) -0.2564(3) 0.091(3) Uani 1 1 d . U
H77 H 0.1185 0.5761 -0.2543 0.109 Uiso 1 1 calc R U
C78 C -0.1059(2) 0.0871(6) 0.0226(4) 0.076(3) Uani 1 1 d . .
H78 H -0.1001 0.0543 0.0430 0.091 Uiso 1 1 calc R U
C81 C 0.30515(19) -0.1153(5) 0.3463(3) 0.069(3) Uani 1 1 d . .
H81 H 0.3005 -0.0719 0.3489 0.083 Uiso 1 1 calc R U
C82 C 0.27331(18) 0.6602(4) 0.1079(2) 0.0527(19) Uani 1 1 d . .
H82 H 0.2793 0.6177 0.1208 0.063 Uiso 1 1 calc R U
C85 C 0.06928(18) 0.3890(7) -0.0272(3) 0.082(4) Uani 1 1 d . .
C86 C 0.3157(2) -0.2405(6) 0.3345(4) 0.086(4) Uani 1 1 d . .
H86 H 0.3197 -0.2833 0.3301 0.103 Uiso 1 1 calc R U
C87 C 0.33019(18) 0.3363(5) 0.1336(3) 0.064(2) Uani 1 1 d . .
H87 H 0.3377 0.2952 0.1344 0.076 Uiso 1 1 calc R U
C88 C 0.0899(2) 0.4144(6) -0.0298(4) 0.082(3) Uani 1 1 d . .
H88 H 0.0842 0.4460 -0.0507 0.098 Uiso 1 1 calc R U
C89 C 0.3701(3) 0.3600(7) 0.2460(3) 0.095(4) Uani 1 1 d . .
H89 H 0.3589 0.3946 0.2427 0.114 Uiso 1 1 calc R U
C90 C 0.1334(2) 0.4572(7) -0.0343(4) 0.088(3) Uani 1 1 d . U
H90 H 0.1159 0.4750 -0.0554 0.106 Uiso 1 1 calc R U
C91 C 0.11673(19) 0.3942(6) -0.0033(3) 0.073(3) Uani 1 1 d . .
H91 H 0.1218 0.3638 0.0179 0.088 Uiso 1 1 calc R U
C94 C 0.02512(18) 0.3939(6) -0.0456(4) 0.077(3) Uani 1 1 d . U
H94 H 0.0083 0.4165 -0.0604 0.092 Uiso 1 1 calc R U
C96 C 0.15572(19) 0.4740(7) -0.0328(4) 0.084(4) Uani 1 1 d . .
H96 H 0.1527 0.5033 -0.0530 0.101 Uiso 1 1 calc R U
C97 C 0.0439(3) 0.4163(7) -0.0500(4) 0.097(4) Uani 1 1 d . U
H97 H 0.0388 0.4510 -0.0691 0.117 Uiso 1 1 calc R U
C99 C 0.27108(18) 0.7827(5) 0.1132(3) 0.061(2) Uani 1 1 d . .
C100 C 0.2575(2) 0.7867(4) 0.0713(3) 0.062(2) Uani 1 1 d . .
H100 H 0.2524 0.8292 0.0584 0.074 Uiso 1 1 calc R U
C101 C 0.27181(18) -0.5634(4) 0.1929(3) 0.0471(17) Uani 1 1 d . .
H101 H 0.2809 -0.6033 0.2075 0.057 Uiso 1 1 calc R U
C102 C -0.08491(17) 0.1207(5) 0.0229(3) 0.058(2) Uani 1 1 d . .
C104 C 0.1787(2) 0.6336(5) -0.1031(3) 0.069(3) Uani 1 1 d . .
H104 H 0.1860 0.6600 -0.0794 0.083 Uiso 1 1 calc R U
C106 C 0.3370(2) -0.1957(5) 0.3594(4) 0.089(4) Uani 1 1 d . .
H106 H 0.3549 -0.2084 0.3720 0.107 Uiso 1 1 calc R U
C107 C -0.13276(19) 0.1020(6) -0.0057(3) 0.070(3) Uani 1 1 d . .
H107 H -0.1380 0.1303 -0.0278 0.083 Uiso 1 1 calc R U
C110 C 0.05054(15) -0.0170(4) 0.0488(3) 0.0507(18) Uani 1 1 d . .
H110 H 0.0472 -0.0588 0.0552 0.061 Uiso 1 1 calc R U
C111 C 0.09352(16) -0.0659(5) 0.0683(3) 0.0532(19) Uani 1 1 d . .
H111 H 0.0866 -0.1098 0.0639 0.064 Uiso 1 1 calc R U
C112 C 0.07332(15) -0.0092(4) 0.0517(3) 0.0492(18) Uani 1 1 d . .
C95 C 0.3920(2) 0.3341(7) 0.2908(3) 0.081(3) Uani 1 1 d . .
C80 C 0.4139(2) 0.2928(7) 0.3021(3) 0.086(4) Uani 1 1 d . .
H80 H 0.4147 0.2784 0.2815 0.103 Uiso 1 1 calc R U
C93 C 0.4344(2) 0.2737(6) 0.3436(3) 0.073(3) Uani 1 1 d . .
H93 H 0.4493 0.2476 0.3514 0.087 Uiso 1 1 calc R U
C67 C 0.43269(15) 0.2937(5) 0.3743(2) 0.0507(18) Uani 1 1 d . .
C12 C 0.45464(14) 0.2714(4) 0.4195(2) 0.0415(16) Uani 1 1 d . .
C98 C 0.3908(2) 0.3514(8) 0.3204(3) 0.100(4) Uani 1 1 d . .
H98 H 0.3760 0.3774 0.3130 0.119 Uiso 1 1 calc R U
C84 C 0.4109(2) 0.3318(6) 0.3618(3) 0.074(3) Uani 1 1 d . .
H84 H 0.4094 0.3451 0.3817 0.089 Uiso 1 1 calc R U
C13 C 0.25205(13) 0.6048(3) 0.0386(2) 0.0318(13) Uani 1 1 d . .
C109 C 0.40052(18) -0.0295(4) 0.4269(3) 0.056(2) Uani 1 1 d . .
C108 C 0.4263(2) -0.0419(4) 0.4388(4) 0.063(2) Uani 1 1 d . .
H108 H 0.4308 -0.0856 0.4365 0.076 Uiso 1 1 calc R U
C64 C 0.44538(19) 0.0106(5) 0.4540(3) 0.062(2) Uani 1 1 d . .
H64 H 0.4619 0.0023 0.4596 0.075 Uiso 1 1 calc R U
C14 C 0.44015(16) 0.0740(4) 0.4607(3) 0.0475(17) Uani 1 1 d . .
C56 C 0.41480(17) 0.0858(4) 0.4500(3) 0.054(2) Uani 1 1 d . .
H56 H 0.4108 0.1293 0.4535 0.065 Uiso 1 1 calc R U
C65 C 0.39560(17) 0.0357(4) 0.4346(3) 0.057(2) Uani 1 1 d . .
H65 H 0.3792 0.0446 0.4292 0.069 Uiso 1 1 calc R U
C73 C 0.26940(15) -0.7242(3) 0.1136(2) 0.0374(14) Uani 1 1 d . .
C17 C 0.28509(18) -0.7829(4) 0.1339(2) 0.0496(18) Uani 1 1 d . .
H17 H 0.2961 -0.7872 0.1631 0.060 Uiso 1 1 calc R U
C75 C 0.25260(15) -0.7204(3) 0.0702(2) 0.0372(14) Uani 1 1 d . .
H75 H 0.2420 -0.6815 0.0565 0.045 Uiso 1 1 calc R U
C26 C 0.28424(16) -0.8350(4) 0.1105(2) 0.0443(16) Uani 1 1 d . .
H26 H 0.2955 -0.8730 0.1243 0.053 Uiso 1 1 calc R U
C25 C 0.26685(13) -0.8307(3) 0.06703(19) 0.0318(12) Uani 1 1 d . .
C1 C 0.25106(14) -0.7724(3) 0.0467(2) 0.0368(14) Uani 1 1 d . .
H1 H 0.2395 -0.7686 0.0174 0.044 Uiso 1 1 calc R U
C38 C 0.2871(2) 0.9238(6) 0.1899(5) 0.086(3) Uani 1 1 d . U
C43 C 0.2944(3) 0.9202(6) 0.2267(6) 0.106(5) Uani 1 1 d . .
H43 H 0.2995 0.8784 0.2404 0.127 Uiso 1 1 calc R U
C46 C 0.2803(2) 0.9938(8) 0.1696(4) 0.092(4) Uani 1 1 d . U
H46 H 0.2751 0.9993 0.1431 0.111 Uiso 1 1 calc R U
C40 C 0.2948(3) 0.9778(5) 0.2466(5) 0.091(4) Uani 1 1 d . .
H40 H 0.2989 0.9721 0.2724 0.109 Uiso 1 1 calc R U
N3 N 0.28963(17) 1.0410(4) 0.2308(3) 0.067(2) Uani 1 1 d . .
C79 C 0.2821(2) 1.0492(6) 0.1921(4) 0.074(3) Uani 1 1 d . .
H79 H 0.2780 1.0925 0.1804 0.088 Uiso 1 1 calc R U
C105 C -0.15512(18) 0.0796(6) -0.0065(3) 0.064(2) Uani 1 1 d . .
C61 C -0.18191(18) 0.0960(6) -0.0409(3) 0.067(3) Uani 1 1 d . .
H61 H -0.1854 0.1195 -0.0634 0.081 Uiso 1 1 calc R U
C92 C -0.15031(18) 0.0424(7) 0.0259(3) 0.078(3) Uani 1 1 d . .
H92 H -0.1324 0.0283 0.0484 0.093 Uiso 1 1 calc R U
C83 C -0.17145(17) 0.0259(6) 0.0255(3) 0.068(3) Uani 1 1 d . .
H83 H -0.1677 0.0025 0.0481 0.082 Uiso 1 1 calc R U
C8 C -0.19878(16) 0.0444(4) -0.0092(3) 0.0488(18) Uani 1 1 d . .
C11 C -0.22151(13) 0.0289(3) -0.0087(2) 0.0354(14) Uani 1 1 d . .
C23 C -0.20357(18) 0.0785(5) -0.0429(3) 0.057(2) Uani 1 1 d . .
H23 H -0.2216 0.0893 -0.0669 0.068 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
N6 Cu1 I3 108.0(2) . .
N6 Cu1 I4 109.9(2) . .
I3 Cu1 I4 114.62(5) . .
N6 Cu1 Cu3 139.4(2) . .
I3 Cu1 Cu3 111.87(5) . .
I4 Cu1 Cu3 59.55(4) . .
N6 Cu1 Cu2 156.9(2) . .
I3 Cu1 Cu2 60.05(4) . .
I4 Cu1 Cu2 64.29(4) . .
Cu3 Cu1 Cu2 59.29(4) . .
N6 Cu1 Cu4 137.6(2) . .
I3 Cu1 Cu4 63.70(4) . .
I4 Cu1 Cu4 110.96(4) . .
Cu3 Cu1 Cu4 59.97(4) . .
Cu2 Cu1 Cu4 58.22(4) . .
N6 Cu1 I1 98.2(2) . .
I3 Cu1 I1 115.43(5) . .
I4 Cu1 I1 109.36(4) . .
Cu3 Cu1 I1 57.34(3) . .
Cu2 Cu1 I1 104.80(4) . .
Cu4 Cu1 I1 57.56(4) . .
N4 Cu2 Cu4 156.5(2) . .
N4 Cu2 I2 107.94(19) . .
Cu4 Cu2 I2 60.81(4) . .
N4 Cu2 Cu3 136.2(2) . .
Cu4 Cu2 Cu3 61.26(4) . .
I2 Cu2 Cu3 65.91(4) . .
N4 Cu2 I3 109.6(2) . .
Cu4 Cu2 I3 64.27(4) . .
I2 Cu2 I3 116.39(5) . .
Cu3 Cu2 I3 111.39(4) . .
N4 Cu2 Cu1 137.3(2) . .
Cu4 Cu2 Cu1 61.13(4) . .
I2 Cu2 Cu1 113.77(5) . .
Cu3 Cu2 Cu1 60.14(4) . .
I3 Cu2 Cu1 58.63(4) . .
N4 Cu2 I4 96.2(2) . .
Cu4 Cu2 I4 107.34(5) . .
I2 Cu2 I4 117.45(5) . .
Cu3 Cu2 I4 57.37(4) . .
I3 Cu2 I4 107.23(4) . .
Cu1 Cu2 I4 56.92(4) . .
N3 Cu3 I1 114.0(3) 4_535 .
N3 Cu3 I4 108.5(3) 4_535 .
I1 Cu3 I4 114.55(5) . .
N3 Cu3 Cu2 132.5(2) 4_535 .
I1 Cu3 Cu2 110.68(4) . .
I4 Cu3 Cu2 64.71(4) . .
N3 Cu3 Cu1 159.4(2) 4_535 .
I1 Cu3 Cu1 63.54(4) . .
I4 Cu3 Cu1 59.41(4) . .
Cu2 Cu3 Cu1 60.57(4) . .
N3 Cu3 Cu4 138.0(3) 4_535 .
I1 Cu3 Cu4 59.71(4) . .
I4 Cu3 Cu4 111.23(5) . .
Cu2 Cu3 Cu4 58.78(4) . .
Cu1 Cu3 Cu4 60.45(5) . .
N3 Cu3 I2 93.6(2) 4_535 .
I1 Cu3 I2 108.80(4) . .
I4 Cu3 I2 115.68(4) . .
Cu2 Cu3 I2 56.59(4) . .
Cu1 Cu3 I2 106.63(5) . .
Cu4 Cu3 I2 56.95(4) . .
N5 Cu4 Cu2 138.0(2) . .
N5 Cu4 I1 110.0(2) . .
Cu2 Cu4 I1 111.08(5) . .
N5 Cu4 I2 109.1(2) . .
Cu2 Cu4 I2 59.70(4) . .
I1 Cu4 I2 115.06(5) . .
N5 Cu4 Cu3 157.4(2) . .
Cu2 Cu4 Cu3 59.96(5) . .
I1 Cu4 Cu3 58.99(4) . .
I2 Cu4 Cu3 65.03(4) . .
N5 Cu4 Cu1 136.4(2) . .
Cu2 Cu4 Cu1 60.66(4) . .
I1 Cu4 Cu1 62.96(4) . .
I2 Cu4 Cu1 112.42(4) . .
Cu3 Cu4 Cu1 59.58(4) . .
N5 Cu4 I3 96.6(2) . .
Cu2 Cu4 I3 58.45(4) . .
I1 Cu4 I3 113.99(5) . .
I2 Cu4 I3 110.48(4) . .
Cu3 Cu4 I3 105.88(5) . .
Cu1 Cu4 I3 56.69(4) . .
O11 Cu5 O5 170.22(19) . .
O11 Cu5 O8 89.9(2) . .
O5 Cu5 O8 87.9(2) . .
O11 Cu5 O9 89.0(2) . .
O5 Cu5 O9 90.3(2) . .
O8 Cu5 O9 163.32(19) . .
O11 Cu5 N1 96.4(2) . .
O5 Cu5 N1 93.3(2) . .
O8 Cu5 N1 106.89(19) . .
O9 Cu5 N1 89.8(2) . .
O11 Cu5 Cu7 87.62(13) . .
O5 Cu5 Cu7 82.68(13) . .
O8 Cu5 Cu7 84.15(13) . .
O9 Cu5 Cu7 79.18(14) . .
N1 Cu5 Cu7 168.19(16) . .
O16 Cu6 O4 88.8(3) . .
O16 Cu6 O13 167.5(2) . .
O4 Cu6 O13 88.6(3) . .
O16 Cu6 O2 89.0(3) . .
O4 Cu6 O2 166.6(2) . .
O13 Cu6 O2 90.7(3) . .
O16 Cu6 N8 93.8(3) . .
O4 Cu6 N8 102.4(2) . .
O13 Cu6 N8 98.6(2) . .
O2 Cu6 N8 90.9(2) . .
O16 Cu6 Cu8 82.69(17) . .
O4 Cu6 Cu8 88.20(16) . .
O13 Cu6 Cu8 85.05(15) . .
O2 Cu6 Cu8 78.41(14) . .
N8 Cu6 Cu8 168.81(18) . .
O12 Cu7 O7 170.93(19) . .
O12 Cu7 O6 90.4(2) . .
O7 Cu7 O6 89.2(2) . .
O12 Cu7 O10 87.6(2) . .
O7 Cu7 O10 90.3(2) . .
O6 Cu7 O10 164.05(19) . .
O12 Cu7 N2 98.4(2) . .
O7 Cu7 N2 90.56(19) . .
O6 Cu7 N2 101.4(2) . .
O10 Cu7 N2 94.6(2) . .
O12 Cu7 Cu5 88.25(13) . .
O7 Cu7 Cu5 82.70(13) . .
O6 Cu7 Cu5 84.44(13) . .
O10 Cu7 Cu5 79.69(13) . .
N2 Cu7 Cu5 171.06(16) . .
O15 Cu8 O1 89.3(2) . .
O15 Cu8 O14 167.6(2) . .
O1 Cu8 O14 89.6(2) . .
O15 Cu8 O3 90.9(2) . .
O1 Cu8 O3 168.6(2) . .
O14 Cu8 O3 87.8(2) . .
O15 Cu8 N7 96.2(2) . .
O1 Cu8 N7 96.8(2) . .
O14 Cu8 N7 96.2(2) . .
O3 Cu8 N7 94.5(2) . .
O15 Cu8 Cu6 84.52(16) . .
O1 Cu8 Cu6 89.11(14) . .
O14 Cu8 Cu6 83.10(15) . .
O3 Cu8 Cu6 79.56(14) . .
N7 Cu8 Cu6 174.03(17) . .
Cu3 I1 Cu4 61.30(4) . .
Cu3 I1 Cu1 59.12(3) . .
Cu4 I1 Cu1 59.48(4) . .
Cu2 I2 Cu4 59.49(4) . .
Cu2 I2 Cu3 57.49(4) . .
Cu4 I2 Cu3 58.01(3) . .
Cu1 I3 Cu2 61.32(4) . .
Cu1 I3 Cu4 59.61(4) . .
Cu2 I3 Cu4 57.28(3) . .
Cu1 I4 Cu3 61.04(3) . .
Cu1 I4 Cu2 58.79(3) . .
Cu3 I4 Cu2 57.92(4) . .
C7 O1 Cu8 117.8(5) . .
C7 O2 Cu6 129.8(5) . .
C4 O3 Cu8 127.4(5) . .
C4 O4 Cu6 117.6(5) . .
C13 O5 Cu5 123.9(4) . .
C13 O6 Cu7 121.0(4) . .
C2 O7 Cu7 123.8(4) . .
C2 O8 Cu5 121.5(4) . .
C11 O9 Cu5 126.6(4) 3 .
C3 O10 Cu7 125.2(4) . .
C3 O11 Cu5 118.9(4) . .
C11 O12 Cu7 117.6(4) 3 .
C12 O13 Cu6 122.1(4) 8_455 .
C12 O14 Cu8 123.4(4) 8_455 .
C10A O15 Cu8 123.0(5) 6_566 .
C10A O16 Cu6 125.0(5) 6_566 .
C36 N1 C18 116.6(6) . .
C36 N1 Cu5 123.5(5) . .
C18 N1 Cu5 119.8(5) . .
C54 N2 C104 117.5(6) . .
C54 N2 Cu7 118.1(5) . .
C104 N2 Cu7 124.3(5) . .
C57 N4 C29 115.5(6) . .
C57 N4 Cu2 121.1(5) . .
C29 N4 Cu2 122.8(5) . .
C69 N5 C86 116.0(8) . .
C69 N5 Cu4 122.8(6) . .
C86 N5 Cu4 120.6(6) . .
C68 N6 C21 116.2(7) . .
C68 N6 Cu1 121.2(6) . .
C21 N6 Cu1 121.7(6) . .
C31 N7 C44 116.5(6) . .
C31 N7 Cu8 125.3(5) . .
C44 N7 Cu8 117.9(5) . .
C49 N8 C94 116.2(7) . .
C49 N8 Cu6 117.1(5) . .
C94 N8 Cu6 126.7(5) . .
O7 C2 O8 125.6(6) . .
O7 C2 C6 116.9(6) . .
O8 C2 C6 117.6(6) . .
O10 C3 O11 126.4(6) . .
O10 C3 C25 116.9(6) . 7_545
O11 C3 C25 116.7(5) . 7_545
O3 C4 O4 127.0(7) . .
O3 C4 C14 116.0(6) . 8_455
O4 C4 C14 116.9(7) . 8_455
C52 C5 C38 125.6(13) . .
C52 C5 H5 117.2 . .
C38 C5 H5 117.2 . .
C96 C6 C58 119.1(7) . .
C96 C6 C2 119.9(7) . .
C58 C6 C2 121.0(7) . .
O1 C7 O2 124.8(6) . .
O1 C7 C39 118.8(6) . .
O2 C7 C39 116.4(6) . .
C22 C9 C82 119.1(7) . .
C22 C9 C13 121.9(6) . .
C82 C9 C13 119.1(6) . .
C19 C10 C60 121.7(13) . .
C19 C10 H10 119.1 . .
C60 C10 H10 119.2 . .
O15 C10A O16 124.8(6) 6_565 6_565
O15 C10A C30 117.8(7) 6_565 .
O16 C10A C30 117.4(7) 6_565 .
C60 C15 C20 122.1(10) . .
C60 C15 H15 119.0 . .
C20 C15 H15 119.0 . .
C27 C16 C101 116.3(7) . .
C27 C16 C70 118.8(6) . .
C101 C16 C70 124.9(6) . .
N1 C18 C45 123.0(8) . .
N1 C18 H18 118.5 . .
C45 C18 H18 118.5 . .
C30 C19 C10 121.3(12) . .
C30 C19 H19 119.3 . .
C10 C19 H19 119.4 . .
C30 C20 C15 121.9(9) . .
C30 C20 H20 119.1 . .
C15 C20 H20 119.1 . .
C28 C21 N6 123.0(8) . .
C28 C21 H21 118.5 . .
N6 C21 H21 118.5 . .
C9 C22 C100 121.4(8) . .
C9 C22 H22 119.3 . .
C100 C22 H22 119.3 . .
C111 C24 C35 127.9(9) . .
C111 C24 H24 116.1 . .
C35 C24 H24 116.1 . .
C16 C27 C57 119.5(8) . .
C16 C27 H27 120.3 . .
C57 C27 H27 120.3 . .
C21 C28 C35 122.1(8) . .
C21 C28 H28 118.9 . .
C35 C28 H28 118.9 . .
C101 C29 N4 124.5(7) . .
C101 C29 H29 117.7 . .
N4 C29 H29 117.7 . .
C20 C30 C19 116.2(9) . .
C20 C30 C10A 123.1(8) . .
C19 C30 C10A 120.0(9) . .
N7 C31 C37 122.1(8) . .
N7 C31 H31 118.9 . .
C37 C31 H31 118.9 . .
C45 C32 C87 116.8(7) . .
C45 C32 C76 123.9(10) . .
C87 C32 C76 119.4(9) . .
C35 C33 C68 121.2(9) . .
C35 C33 H33 119.4 . .
C68 C33 H33 119.4 . .
C112 C34 C53 120.1(8) . .
C112 C34 H34 119.9 . .
C53 C34 H34 119.9 . .
C33 C35 C28 115.0(8) . .
C33 C35 C24 121.6(8) . .
C28 C35 C24 123.1(8) . .
N1 C36 C87 124.1(8) . .
N1 C36 H36 118.0 . .
C87 C36 H36 118.0 . .
C102 C37 C31 119.8(8) . .
C102 C37 H37 120.1 . .
C31 C37 H37 120.1 . .
C41 C39 C53 118.8(7) . .
C41 C39 C7 121.0(6) . .
C53 C39 C7 120.2(7) . .
C110 C41 C39 121.5(7) . .
C110 C41 H41 119.3 . .
C39 C41 H41 119.3 . .
C54 C42 C55 119.6(8) . .
C54 C42 H42 120.2 . .
C55 C42 H42 120.2 . .
N7 C44 C74 125.0(8) . .
N7 C44 H44 117.5 . .
C74 C44 H44 117.5 . .
C32 C45 C18 120.6(9) . .
C32 C45 H45 119.7 . .
C18 C45 H45 119.7 . .
C50 C47 C109 125.8(8) . .
C50 C47 H47 117.1 . .
C109 C47 H47 117.1 . .
C49 C48 C85 117.0(8) . .
C49 C48 H48 121.5 . .
C85 C48 H48 121.5 . .
N8 C49 C48 125.8(8) . .
N8 C49 H49 117.1 . .
C48 C49 H49 117.1 . .
C47 C50 C66 126.7(8) . .
C47 C50 H50 116.7 . .
C66 C50 H50 116.7 . .
C63 C51 C90 118.7(8) . .
C63 C51 C91 118.9(9) . .
C90 C51 C91 122.4(9) . .
C5 C52 C99 130.0(15) . .
C5 C52 H52 115.0 . .
C99 C52 H52 115.0 . .
C39 C53 C34 119.6(8) . .
C39 C53 H53 120.2 . .
C34 C53 H53 120.2 . .
N2 C54 C42 123.2(7) . .
N2 C54 H54 118.4 . .
C42 C54 H54 118.4 . .
C71 C55 C42 117.1(7) . .
C71 C55 C62 120.2(9) . .
C42 C55 C62 122.6(8) . .
N4 C57 C27 124.3(8) . .
N4 C57 H57 117.9 . .
C27 C57 H57 117.9 . .
C6 C58 C63 120.8(8) . .
C6 C58 H58 119.6 . .
C63 C58 H58 119.6 . .
C99 C59 C82 122.1(8) . .
C99 C59 H59 118.9 . .
C82 C59 H59 118.9 . .
C15 C60 C10 114.4(10) . .
C15 C60 C77 126.6(11) . .
C10 C60 C77 118.7(11) . .
C77 C62 C55 124.0(9) . .
C77 C62 H62 118.0 . .
C55 C62 H62 118.0 . .
C51 C63 C58 120.9(8) . .
C51 C63 H63 119.5 . .
C58 C63 H63 119.5 . .
C81 C66 C106 117.3(8) . .
C81 C66 C50 120.4(9) . .
C106 C66 C50 122.0(9) . .
N6 C68 C33 122.4(9) . .
N6 C68 H68 118.8 . .
C33 C68 H68 118.8 . .
N5 C69 C81 124.2(9) . .
N5 C69 H69 117.9 . .
C81 C69 H69 117.9 . .
C72 C70 C16 125.9(6) . .
C72 C70 H70 117.1 . .
C16 C70 H70 117.1 . .
C55 C71 C104 120.1(8) . .
C55 C71 H71 120.0 . .
C104 C71 H71 120.0 . .
C70 C72 C73 126.5(6) . .
C70 C72 H72 116.8 . .
C73 C72 H72 116.8 . .
C102 C74 C44 118.2(8) . .
C102 C74 H74 120.9 . .
C44 C74 H74 120.9 . .
C89 C76 C32 120.3(11) . .
C89 C76 H76 119.9 . .
C32 C76 H76 119.9 . .
C62 C77 C60 128.8(11) . .
C62 C77 H77 115.6 . .
C60 C77 H77 115.6 . .
C107 C78 C102 122.6(9) . .
C107 C78 H78 118.7 . .
C102 C78 H78 118.7 . .
C66 C81 C69 119.4(9) . .
C66 C81 H81 120.3 . .
C69 C81 H81 120.3 . .
C9 C82 C59 118.1(8) . .
C9 C82 H82 121.0 . .
C59 C82 H82 121.0 . .
C97 C85 C48 116.8(8) . .
C97 C85 C88 122.1(10) . .
C48 C85 C88 121.0(9) . .
N5 C86 C106 123.5(10) . .
N5 C86 H86 118.2 . .
C106 C86 H86 118.2 . .
C36 C87 C32 118.6(9) . .
C36 C87 H87 120.7 . .
C32 C87 H87 120.7 . .
C91 C88 C85 123.6(10) . .
C91 C88 H88 118.2 . .
C85 C88 H88 118.2 . .
C76 C89 C95 128.9(11) . .
C76 C89 H89 115.6 . .
C95 C89 H89 115.6 . .
C51 C90 C96 119.2(10) . .
C51 C90 H90 120.4 . .
C96 C90 H90 120.4 . .
C88 C91 C51 128.3(10) . .
C88 C91 H91 115.9 . .
C51 C91 H91 115.9 . .
N8 C94 C97 122.6(9) . .
N8 C94 H94 118.7 . .
C97 C94 H94 118.7 . .
C6 C96 C90 121.1(9) . .
C6 C96 H96 119.4 . .
C90 C96 H96 119.4 . .
C85 C97 C94 121.3(11) . .
C85 C97 H97 119.3 . .
C94 C97 H97 119.3 . .
C100 C99 C59 117.1(7) . .
C100 C99 C52 116.9(10) . .
C59 C99 C52 126.0(11) . .
C99 C100 C22 122.1(9) . .
C99 C100 H100 118.9 . .
C22 C100 H100 118.9 . .
C29 C101 C16 119.8(7) . .
C29 C101 H101 120.1 . .
C16 C101 H101 120.1 . .
C74 C102 C37 118.4(7) . .
C74 C102 C78 119.9(8) . .
C37 C102 C78 121.7(9) . .
N2 C104 C71 122.4(8) . .
N2 C104 H104 118.8 . .
C71 C104 H104 118.8 . .
C86 C106 C66 119.5(10) . .
C86 C106 H106 120.2 . .
C66 C106 H106 120.3 . .
C78 C107 C105 128.3(9) . .
C78 C107 H107 115.8 . .
C105 C107 H107 115.8 . .
C41 C110 C112 120.8(7) . .
C41 C110 H110 119.6 . .
C112 C110 H110 119.6 . .
C24 C111 C112 126.6(9) . .
C24 C111 H111 116.7 . .
C112 C111 H111 116.7 . .
C34 C112 C110 119.2(7) . .
C34 C112 C111 121.0(7) . .
C110 C112 C111 119.7(7) . .
C98 C95 C80 118.8(9) . .
C98 C95 C89 119.6(10) . .
C80 C95 C89 121.6(10) . .
C93 C80 C95 119.9(10) . .
C93 C80 H80 120.0 . .
C95 C80 H80 120.0 . .
C80 C93 C67 119.7(9) . .
C80 C93 H93 120.1 . .
C67 C93 H93 120.1 . .
C84 C67 C93 118.2(8) . .
C84 C67 C12 122.1(8) . .
C93 C67 C12 119.6(7) . .
O13 C12 O14 126.2(6) 8_556 8_556
O13 C12 C67 119.3(7) 8_556 .
O14 C12 C67 114.4(6) 8_556 .
C95 C98 C84 121.7(11) . .
C95 C98 H98 119.2 . .
C84 C98 H98 119.2 . .
C67 C84 C98 121.6(10) . .
C67 C84 H84 119.2 . .
C98 C84 H84 119.2 . .
O6 C13 O5 125.2(6) . .
O6 C13 C9 118.0(6) . .
O5 C13 C9 116.8(5) . .
C108 C109 C65 117.7(8) . .
C108 C109 C47 119.0(8) . .
C65 C109 C47 123.4(8) . .
C109 C108 C64 120.6(8) . .
C109 C108 H108 119.7 . .
C64 C108 H108 119.7 . .
C14 C64 C108 120.9(8) . .
C14 C64 H64 119.6 . .
C108 C64 H64 119.6 . .
C64 C14 C56 118.4(7) . .
C64 C14 C4 120.9(7) . 8_556
C56 C14 C4 120.6(7) . 8_556
C65 C56 C14 121.9(8) . .
C65 C56 H56 119.0 . .
C14 C56 H56 119.0 . .
C56 C65 C109 120.2(8) . .
C56 C65 H65 119.9 . .
C109 C65 H65 119.9 . .
C75 C73 C17 118.6(6) . .
C75 C73 C72 122.4(6) . .
C17 C73 C72 119.0(6) . .
C26 C17 C73 120.1(7) . .
C26 C17 H17 120.0 . .
C73 C17 H17 120.0 . .
C1 C75 C73 121.8(6) . .
C1 C75 H75 119.1 . .
C73 C75 H75 119.1 . .
C25 C26 C17 120.4(6) . .
C25 C26 H26 119.8 . .
C17 C26 H26 119.8 . .
C26 C25 C1 119.5(6) . .
C26 C25 C3 120.2(6) . 7_545
C1 C25 C3 120.3(6) . 7_545
C75 C1 C25 119.6(6) . .
C75 C1 H1 120.2 . .
C25 C1 H1 120.2 . .
C43 C38 C5 114.4(12) . .
C43 C38 C46 117.5(10) . .
C5 C38 C46 128.1(13) . .
C38 C43 C40 121.2(15) . .
C38 C43 H43 119.4 . .
C40 C43 H43 119.4 . .
C79 C46 C38 117.8(12) . .
C79 C46 H46 121.1 . .
C38 C46 H46 121.1 . .
N3 C40 C43 123.9(14) . .
N3 C40 H40 118.0 . .
C43 C40 H40 118.0 . .
C40 N3 C79 118.4(9) . .
C40 N3 Cu3 118.9(7) . 4_565
C79 N3 Cu3 119.8(7) . 4_565
N3 C79 C46 121.0(12) . .
N3 C79 H79 119.5 . .
C46 C79 H79 119.5 . .
C61 C105 C92 118.6(8) . .
C61 C105 C107 118.7(8) . .
C92 C105 C107 122.7(8) . .
C23 C61 C105 121.5(8) . .
C23 C61 H61 119.3 . .
C105 C61 H61 119.3 . .
C83 C92 C105 121.3(9) . .
C83 C92 H92 119.4 . .
C105 C92 H92 119.4 . .
C92 C83 C8 120.1(8) . .
C92 C83 H83 120.0 . .
C8 C83 H83 120.0 . .
C23 C8 C83 118.0(7) . .
C23 C8 C11 122.1(7) . .
C83 C8 C11 119.9(7) . .
O9 C11 O12 125.9(6) 3_445 3_445
O9 C11 C8 116.3(6) 3_445 .
O12 C11 C8 117.7(6) 3_445 .
C61 C23 C8 120.4(8) . .
C61 C23 H23 119.8 . .
C8 C23 H23 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.019(7) .
Cu1 I3 2.6169(12) .
Cu1 I4 2.6343(13) .
Cu1 Cu3 2.6776(15) .
Cu1 Cu2 2.6889(15) .
Cu1 Cu4 2.7011(18) .
Cu1 I1 2.7930(13) .
Cu2 N4 2.012(6) .
Cu2 Cu4 2.6220(15) .
Cu2 I2 2.6274(12) .
Cu2 Cu3 2.6543(17) .
Cu2 I3 2.6556(13) .
Cu2 I4 2.8325(14) .
Cu3 N3 2.019(7) 4_535
Cu3 I1 2.6266(12) .
Cu3 I4 2.6383(12) .
Cu3 Cu4 2.6883(16) .
Cu3 I2 2.8732(14) .
Cu4 N5 2.024(7) .
Cu4 I1 2.6464(13) .
Cu4 I2 2.6568(13) .
Cu4 I3 2.8073(14) .
Cu5 O11 1.950(4) .
Cu5 O5 1.960(4) .
Cu5 O8 1.980(4) .
Cu5 O9 1.988(4) .
Cu5 N1 2.147(5) .
Cu5 Cu7 2.6536(11) .
Cu6 O16 1.946(5) .
Cu6 O4 1.961(5) .
Cu6 O13 1.967(5) .
Cu6 O2 1.981(5) .
Cu6 N8 2.141(6) .
Cu6 Cu8 2.6534(12) .
Cu7 O12 1.957(4) .
Cu7 O7 1.968(4) .
Cu7 O6 1.982(4) .
Cu7 O10 2.000(5) .
Cu7 N2 2.128(5) .
Cu8 O15 1.952(5) .
Cu8 O1 1.972(5) .
Cu8 O14 1.978(5) .
Cu8 O3 1.984(5) .
Cu8 N7 2.137(6) .
O1 C7 1.250(8) .
O2 C7 1.261(9) .
O3 C4 1.235(9) .
O4 C4 1.260(9) .
O5 C13 1.271(8) .
O6 C13 1.260(8) .
O7 C2 1.250(8) .
O8 C2 1.258(8) .
O9 C11 1.250(8) 3
O10 C3 1.246(8) .
O11 C3 1.259(8) .
O12 C11 1.276(8) 3
O13 C12 1.253(9) 8_455
O14 C12 1.267(9) 8_455
O15 C10A 1.242(9) 6_566
O16 C10A 1.264(10) 6_566
N1 C36 1.332(10) .
N1 C18 1.337(10) .
N2 C54 1.331(9) .
N2 C104 1.333(10) .
N4 C57 1.314(11) .
N4 C29 1.354(10) .
N5 C69 1.303(11) .
N5 C86 1.347(12) .
N6 C68 1.341(12) .
N6 C21 1.359(11) .
N7 C31 1.323(10) .
N7 C44 1.326(10) .
N8 C49 1.325(10) .
N8 C94 1.327(11) .
C2 C6 1.500(9) .
C3 C25 1.518(8) 7_545
C4 C14 1.517(10) 8_455
C5 C52 1.234(16) .
C5 C38 1.484(16) .
C5 H5 0.9300 .
C6 C96 1.360(12) .
C6 C58 1.360(11) .
C7 C39 1.495(10) .
C9 C22 1.358(10) .
C9 C82 1.392(10) .
C9 C13 1.507(9) .
C10 C19 1.371(19) .
C10 C60 1.375(18) .
C10 H10 0.9300 .
C10A O15 1.242(9) 6_565
C10A O16 1.263(10) 6_565
C10A C30 1.509(10) .
C15 C60 1.357(15) .
C15 C20 1.366(12) .
C15 H15 0.9300 .
C16 C27 1.384(11) .
C16 C101 1.393(10) .
C16 C70 1.475(9) .
C18 C45 1.366(11) .
C18 H18 0.9300 .
C19 C30 1.334(16) .
C19 H19 0.9300 .
C20 C30 1.328(13) .
C20 H20 0.9300 .
C21 C28 1.355(12) .
C21 H21 0.9300 .
C22 C100 1.359(11) .
C22 H22 0.9300 .
C24 C111 1.304(12) .
C24 C35 1.447(12) .
C24 H24 0.9300 .
C27 C57 1.394(11) .
C27 H27 0.9300 .
C28 C35 1.386(13) .
C28 H28 0.9300 .
C29 C101 1.356(10) .
C29 H29 0.9300 .
C31 C37 1.386(11) .
C31 H31 0.9300 .
C32 C45 1.363(14) .
C32 C87 1.412(14) .
C32 C76 1.488(11) .
C33 C35 1.377(13) .
C33 C68 1.400(12) .
C33 H33 0.9300 .
C34 C112 1.360(12) .
C34 C53 1.431(11) .
C34 H34 0.9300 .
C36 C87 1.362(11) .
C36 H36 0.9300 .
C37 C102 1.372(13) .
C37 H37 0.9300 .
C39 C41 1.373(11) .
C39 C53 1.381(11) .
C41 C110 1.371(11) .
C41 H41 0.9300 .
C42 C54 1.368(11) .
C42 C55 1.397(13) .
C42 H42 0.9300 .
C44 C74 1.373(11) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C47 C50 1.348(13) .
C47 C109 1.466(11) .
C47 H47 0.9300 .
C48 C49 1.375(11) .
C48 C85 1.433(14) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C66 1.478(11) .
C50 H50 0.9300 .
C51 C63 1.366(13) .
C51 C90 1.394(14) .
C51 C91 1.425(11) .
C52 C99 1.467(13) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C71 1.361(13) .
C55 C62 1.474(11) .
C57 H57 0.9300 .
C58 C63 1.401(11) .
C58 H58 0.9300 .
C59 C99 1.385(15) .
C59 C82 1.394(11) .
C59 H59 0.9300 .
C60 C77 1.410(15) .
C62 C77 1.336(15) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C66 C81 1.340(13) .
C66 C106 1.396(14) .
C68 H68 0.9300 .
C69 C81 1.400(12) .
C69 H69 0.9300 .
C70 C72 1.308(10) .
C70 H70 0.9300 .
C71 C104 1.391(12) .
C71 H71 0.9300 .
C72 C73 1.464(9) .
C72 H72 0.9300 .
C74 C102 1.349(13) .
C74 H74 0.9300 .
C76 C89 1.254(16) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C107 1.330(14) .
C78 C102 1.485(11) .
C78 H78 0.9300 .
C81 H81 0.9300 .
C82 H82 0.9300 .
C85 C97 1.342(16) .
C85 C88 1.470(11) .
C86 C106 1.360(14) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 C91 1.356(14) .
C88 H88 0.9300 .
C89 C95 1.514(13) .
C89 H89 0.9300 .
C90 C96 1.416(12) .
C90 H90 0.9300 .
C91 H91 0.9300 .
C94 C97 1.393(13) .
C94 H94 0.9300 .
C96 H96 0.9300 .
C97 H97 0.9300 .
C99 C100 1.353(14) .
C100 H100 0.9300 .
C101 H101 0.9300 .
C104 H104 0.9300 .
C106 H106 0.9300 .
C107 C105 1.468(11) .
C107 H107 0.9300 .
C110 C112 1.383(11) .
C110 H110 0.9300 .
C111 C112 1.490(11) .
C111 H111 0.9300 .
C95 C98 1.327(16) .
C95 C80 1.406(15) .
C80 C93 1.376(13) .
C80 H80 0.9300 .
C93 C67 1.406(12) .
C93 H93 0.9300 .
C67 C84 1.348(13) .
C67 C12 1.502(9) .
C12 O13 1.253(9) 8_556
C12 O14 1.267(9) 8_556
C98 C84 1.371(13) .
C98 H98 0.9300 .
C84 H84 0.9300 .
C109 C108 1.391(12) .
C109 C65 1.405(12) .
C108 C64 1.393(12) .
C108 H108 0.9300 .
C64 C14 1.366(12) .
C64 H64 0.9300 .
C14 C56 1.385(12) .
C14 C4 1.517(10) 8_556
C56 C65 1.363(11) .
C56 H56 0.9300 .
C65 H65 0.9300 .
C73 C75 1.377(10) .
C73 C17 1.394(10) .
C17 C26 1.389(10) .
C17 H17 0.9300 .
C75 C1 1.373(9) .
C75 H75 0.9300 .
C26 C25 1.378(9) .
C26 H26 0.9300 .
C25 C1 1.391(9) .
C25 C3 1.518(8) 7_545
C1 H1 0.9300 .
C38 C43 1.28(2) .
C38 C46 1.52(2) .
C43 C40 1.393(14) .
C43 H43 0.9300 .
C46 C79 1.392(14) .
C46 H46 0.9300 .
C40 N3 1.342(15) .
C40 H40 0.9300 .
N3 C79 1.357(14) .
N3 Cu3 2.019(7) 4_565
C79 H79 0.9300 .
C105 C61 1.372(13) .
C105 C92 1.380(13) .
C61 C23 1.369(11) .
C61 H61 0.9300 .
C92 C83 1.372(11) .
C92 H92 0.9300 .
C83 C8 1.404(12) .
C83 H83 0.9300 .
C8 C23 1.398(11) .
C8 C11 1.489(9) .
C11 O9 1.250(8) 3_445
C11 O12 1.276(8) 3_445
C23 H23 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.123 -0.040 11100.8 2815.4
2 0.500 0.382 0.101 11100.9 2815.5
3 0.250 0.920 0.242 10.5 -0.3
4 0.750 0.420 0.242 10.5 -0.3
5 0.250 0.420 0.258 10.5 -1.0
6 0.750 0.920 0.258 10.5 -1.0
7 0.250 0.080 0.742 10.5 -0.6
8 0.750 0.580 0.742 10.5 -0.6
9 0.250 0.580 0.758 10.5 -1.3
10 0.750 0.080 0.758 10.5 -1.3
