#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:03:17 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181704 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037514.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_7037514
loop_
_publ_author_name
'Kang, Yunji'
'Park, In-Hyeok'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 A double decker type complex: copper(i) iodide complexation with mixed
 donor macrocycles via [1 : 1] and [2 : 2]
 cyclisations.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4528
_journal_page_last               4533
_journal_paper_doi               10.1039/c5dt03751d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C116 H108 Cu4 I4 N4 O8 S8'
_chemical_formula_weight         2704.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-26 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.408(10)
_cell_angle_beta                 96.873(9)
_cell_angle_gamma                118.076(8)
_cell_formula_units_Z            1
_cell_length_a                   14.5063(18)
_cell_length_b                   15.144(2)
_cell_length_c                   18.221(3)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.19
_cell_volume                     3411.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.2390
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40212
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.157
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.9352
_exptl_absorpt_correction_T_min  0.7849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         13118
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2566
_refine_ls_R_factor_gt           0.1437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1935P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3599
_refine_ls_wR_factor_ref         0.3946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4583
_reflns_number_total             13118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03751d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7037513--7037515.cif.'
_cod_original_cell_volume        3411.4(8)
_cod_database_code               7037514
_shelx_shelxl_version_number     2014/7
_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   0.786
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 0.46562(9) -0.12262(9) 0.37397(7) 0.0604(4) Uani 1 1 d . U
I2 I 0.40042(9) -0.29359(10) 0.14027(8) 0.0655(5) Uani 1 1 d . U
Cu1 Cu 0.45172(16) -0.11350(17) 0.23277(12) 0.0561(6) Uani 1 1 d . U
Cu2 Cu 0.42026(15) -0.29849(16) 0.28782(14) 0.0606(7) Uani 1 1 d . U
S1 S 0.6103(3) 0.0088(3) 0.2056(3) 0.0493(11) Uani 1 1 d . U
S2 S 0.3194(3) -0.0765(3) 0.1877(3) 0.0503(11) Uani 1 1 d . U
S3 S 0.4517(3) 0.3458(3) 0.6778(3) 0.0645(14) Uani 1 1 d . U
S4 S 0.7423(3) 0.4269(3) 0.6995(3) 0.0586(13) Uani 1 1 d . U
O1 O 0.1090(9) -0.0895(10) 0.2440(7) 0.067(3) Uani 1 1 d . U
O2 O 0.1976(9) 0.1963(10) 0.6068(8) 0.080(4) Uani 1 1 d . U
O3 O 0.9449(8) 0.4315(9) 0.6496(7) 0.057(3) Uani 1 1 d . U
O4 O 0.8639(9) 0.1043(10) 0.3013(7) 0.071(3) Uani 1 1 d . U
N1 N 0.1078(6) 0.0566(8) 0.4150(7) 0.061(3) Uani 1 1 d G U
C1 C 0.1451(8) 0.0146(9) 0.3610(6) 0.061(4) Uani 1 1 d G U
C2 C 0.2453(9) 0.0235(11) 0.3796(7) 0.102(8) Uani 1 1 d G U
H2A H 0.2708 -0.0051 0.3427 0.122 Uiso 1 1 calc R U
C3 C 0.3083(7) 0.0743(11) 0.4523(8) 0.083(6) Uani 1 1 d G U
H3A H 0.3768 0.0804 0.4651 0.100 Uiso 1 1 calc R U
C4 C 0.2711(9) 0.1162(10) 0.5064(6) 0.084(6) Uani 1 1 d G U
H4A H 0.3141 0.1510 0.5560 0.101 Uiso 1 1 calc R U
C5 C 0.1708(9) 0.1074(9) 0.4877(6) 0.074(5) Uani 1 1 d G U
C6 C 0.1245(14) 0.1481(14) 0.5346(11) 0.068(4) Uani 1 1 d . U
H6A H 0.0549 0.0928 0.5399 0.082 Uiso 1 1 calc R U
H6B H 0.1123 0.1990 0.5131 0.082 Uiso 1 1 calc R U
C7 C 0.1812(9) 0.2536(8) 0.6640(6) 0.062(4) Uani 1 1 d G U
C8 C 0.0910(8) 0.2648(9) 0.6575(6) 0.060(4) Uani 1 1 d G U
H8A H 0.0369 0.2314 0.6122 0.072 Uiso 1 1 calc R U
C9 C 0.0800(8) 0.3250(10) 0.7173(8) 0.076(5) Uani 1 1 d G U
H9A H 0.0184 0.3327 0.7129 0.091 Uiso 1 1 calc R U
C10 C 0.1592(11) 0.3740(10) 0.7836(7) 0.096(7) Uani 1 1 d G U
H10A H 0.1516 0.4151 0.8245 0.115 Uiso 1 1 calc R U
C11 C 0.2493(9) 0.3627(10) 0.7901(6) 0.084(6) Uani 1 1 d G U
H11A H 0.3034 0.3961 0.8354 0.101 Uiso 1 1 calc R U
C12 C 0.2603(7) 0.3025(9) 0.7303(7) 0.055(4) Uani 1 1 d G U
C13 C 0.3559(13) 0.2891(14) 0.7378(11) 0.066(4) Uani 1 1 d . U
H13A H 0.3304 0.2144 0.7272 0.079 Uiso 1 1 calc R U
H13B H 0.3952 0.3183 0.7915 0.079 Uiso 1 1 calc R U
C14 C 0.5123(14) 0.4839(13) 0.7259(13) 0.080(5) Uani 1 1 d . U
H14A H 0.4559 0.5018 0.7324 0.096 Uiso 1 1 calc R U
H14B H 0.5570 0.4989 0.7766 0.096 Uiso 1 1 calc R U
C15 C 0.5822(9) 0.5461(10) 0.6734(8) 0.082(5) Uani 1 1 d G U
C16 C 0.5359(8) 0.5726(11) 0.6155(9) 0.106(7) Uani 1 1 d G U
H16A H 0.4623 0.5528 0.6083 0.127 Uiso 1 1 calc R U
C17 C 0.5974(12) 0.6280(13) 0.5683(8) 0.122(8) Uani 1 1 d G U
H17A H 0.5658 0.6461 0.5287 0.147 Uiso 1 1 calc R U
C18 C 0.7052(12) 0.6570(12) 0.5789(9) 0.123(8) Uani 1 1 d G U
H18A H 0.7473 0.6949 0.5466 0.148 Uiso 1 1 calc R U
C19 C 0.7515(8) 0.6305(11) 0.6368(10) 0.118(8) Uani 1 1 d G U
H19A H 0.8252 0.6503 0.6441 0.142 Uiso 1 1 calc R U
C20 C 0.6900(10) 0.5751(11) 0.6841(8) 0.082(5) Uani 1 1 d G U
C21 C 0.7431(14) 0.5464(14) 0.7436(13) 0.082(5) Uani 1 1 d . U
H21A H 0.7043 0.5344 0.7855 0.099 Uiso 1 1 calc R U
H21B H 0.8176 0.6027 0.7647 0.099 Uiso 1 1 calc R U
C22 C 0.8463(12) 0.4303(14) 0.7679(11) 0.066(4) Uani 1 1 d . U
H22A H 0.8317 0.4382 0.8194 0.079 Uiso 1 1 calc R U
H22B H 0.8475 0.3650 0.7552 0.079 Uiso 1 1 calc R U
C23 C 0.9554(6) 0.5214(7) 0.7662(7) 0.053(4) Uani 1 1 d G U
C24 C 1.0077(9) 0.6071(9) 0.8267(6) 0.063(4) Uani 1 1 d G U
H24A H 0.9774 0.6086 0.8700 0.076 Uiso 1 1 calc R U
C25 C 1.1043(9) 0.6906(7) 0.8240(6) 0.085(6) Uani 1 1 d G U
H25A H 1.1400 0.7492 0.8655 0.102 Uiso 1 1 calc R U
C26 C 1.1486(7) 0.6884(7) 0.7607(7) 0.072(5) Uani 1 1 d G U
H26A H 1.2147 0.7455 0.7589 0.086 Uiso 1 1 calc R U
C27 C 1.0964(8) 0.6027(9) 0.7001(6) 0.070(5) Uani 1 1 d G U
H27A H 1.1267 0.6012 0.6569 0.084 Uiso 1 1 calc R U
C28 C 0.9998(8) 0.5192(7) 0.7029(6) 0.051(3) Uani 1 1 d G U
C29 C 0.9767(15) 0.4268(15) 0.5785(11) 0.075(5) Uani 1 1 d . U
H29A H 0.9656 0.4745 0.5517 0.090 Uiso 1 1 calc R U
H29B H 1.0536 0.4479 0.5873 0.090 Uiso 1 1 calc R U
N2 N 0.9543(6) 0.2977(7) 0.4732(6) 0.059(4) Uani 1 1 d G U
C30 C 0.9146(8) 0.3241(7) 0.5333(6) 0.059(4) Uani 1 1 d G U
C31 C 0.8146(8) 0.2546(9) 0.5435(6) 0.066(5) Uani 1 1 d G U
H31A H 0.7875 0.2727 0.5846 0.079 Uiso 1 1 calc R U
C32 C 0.7543(7) 0.1586(8) 0.4936(7) 0.086(6) Uani 1 1 d G U
H32A H 0.6859 0.1110 0.5006 0.103 Uiso 1 1 calc R U
C33 C 0.7940(8) 0.1321(7) 0.4335(6) 0.073(5) Uani 1 1 d G U
H33A H 0.7528 0.0665 0.3994 0.088 Uiso 1 1 calc R U
C34 C 0.8940(8) 0.2017(8) 0.4233(5) 0.056(4) Uani 1 1 d G U
C35 C 0.9436(13) 0.1911(15) 0.3604(10) 0.067(5) Uani 1 1 d . U
H35A H 0.9717 0.2545 0.3408 0.080 Uiso 1 1 calc R U
H35B H 1.0040 0.1801 0.3776 0.080 Uiso 1 1 calc R U
C36 C 0.8825(9) 0.0860(9) 0.2330(5) 0.054(4) Uani 1 1 d G U
C37 C 0.9798(7) 0.1396(8) 0.2124(7) 0.074(5) Uani 1 1 d G U
H37A H 1.0403 0.1926 0.2492 0.088 Uiso 1 1 calc R U
C38 C 0.9887(8) 0.1158(10) 0.1379(7) 0.090(6) Uani 1 1 d G U
H38A H 1.0552 0.1524 0.1238 0.108 Uiso 1 1 calc R U
C39 C 0.9002(10) 0.0383(10) 0.0840(5) 0.086(6) Uani 1 1 d G U
H39A H 0.9063 0.0220 0.0331 0.104 Uiso 1 1 calc R U
C40 C 0.8029(8) -0.0154(9) 0.1046(6) 0.070(5) Uani 1 1 d G U
H40A H 0.7424 -0.0683 0.0678 0.084 Uiso 1 1 calc R U
C41 C 0.7940(7) 0.0085(9) 0.1792(7) 0.067(4) Uani 1 1 d G U
C42 C 0.6872(12) -0.0578(13) 0.2014(10) 0.054(4) Uani 1 1 d . U
H42A H 0.7016 -0.0721 0.2516 0.065 Uiso 1 1 calc R U
H42B H 0.6453 -0.1244 0.1636 0.065 Uiso 1 1 calc R U
C43 C 0.5651(13) -0.0040(14) 0.1014(10) 0.059(4) Uani 1 1 d . U
H43A H 0.6257 0.0127 0.0757 0.071 Uiso 1 1 calc R U
H43B H 0.5079 -0.0754 0.0773 0.071 Uiso 1 1 calc R U
C44 C 0.5255(9) 0.0665(9) 0.0945(7) 0.060(4) Uani 1 1 d G U
C45 C 0.5968(7) 0.1661(9) 0.0905(8) 0.089(7) Uani 1 1 d G U
H45A H 0.6707 0.1878 0.0952 0.107 Uiso 1 1 calc R U
C46 C 0.5600(10) 0.2340(8) 0.0797(9) 0.103(8) Uani 1 1 d G U
H46A H 0.6087 0.3021 0.0770 0.124 Uiso 1 1 calc R U
C47 C 0.4519(11) 0.2023(9) 0.0730(9) 0.087(6) Uani 1 1 d G U
H47A H 0.4267 0.2487 0.0656 0.104 Uiso 1 1 calc R U
C48 C 0.3806(7) 0.1027(10) 0.0770(8) 0.078(6) Uani 1 1 d G U
H48A H 0.3067 0.0810 0.0723 0.094 Uiso 1 1 calc R U
C49 C 0.4174(8) 0.0348(7) 0.0877(7) 0.056(4) Uani 1 1 d G U
C50 C 0.3330(13) -0.0731(13) 0.0873(10) 0.057(4) Uani 1 1 d . U
H50A H 0.3546 -0.1232 0.0670 0.068 Uiso 1 1 calc R U
H50B H 0.2640 -0.0909 0.0550 0.068 Uiso 1 1 calc R U
C51 C 0.1966(12) -0.1963(13) 0.1730(11) 0.059(4) Uani 1 1 d . U
H51A H 0.2035 -0.2514 0.1421 0.071 Uiso 1 1 calc R U
H51B H 0.1856 -0.2132 0.2229 0.071 Uiso 1 1 calc R U
C52 C 0.0975(8) -0.1953(10) 0.1333(7) 0.058(4) Uani 1 1 d G U
C53 C 0.0499(10) -0.2523(10) 0.0589(7) 0.093(7) Uani 1 1 d G U
H53A H 0.0799 -0.2887 0.0337 0.111 Uiso 1 1 calc R U
C54 C -0.0416(10) -0.2561(11) 0.0213(6) 0.091(6) Uani 1 1 d G U
H54A H -0.0741 -0.2951 -0.0295 0.109 Uiso 1 1 calc R U
C55 C -0.0855(8) -0.2029(11) 0.0581(7) 0.084(6) Uani 1 1 d G U
H55A H -0.1480 -0.2055 0.0324 0.100 Uiso 1 1 calc R U
C56 C -0.0379(9) -0.1459(10) 0.1325(7) 0.081(6) Uani 1 1 d G U
H56A H -0.0679 -0.1096 0.1577 0.097 Uiso 1 1 calc R U
C57 C 0.0536(9) -0.1421(10) 0.1701(6) 0.064(4) Uani 1 1 d G U
C58 C 0.0672(14) -0.0358(15) 0.2847(11) 0.073(5) Uani 1 1 d . U
H58A H -0.0056 -0.0834 0.2906 0.087 Uiso 1 1 calc R U
H58B H 0.0645 0.0164 0.2590 0.087 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 0.0033 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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
Cu1 I1 Cu2 69.41(8) . .
Cu2 I2 Cu1 66.84(7) . .
S2 Cu1 S1 106.25(17) . .
S2 Cu1 I1 113.14(13) . .
S1 Cu1 I1 114.31(14) . .
S2 Cu1 I2 105.03(14) . .
S1 Cu1 I2 105.10(13) . .
I1 Cu1 I2 112.23(9) . .
S2 Cu1 Cu2 126.97(13) . .
S1 Cu1 Cu2 125.95(13) . .
I1 Cu1 Cu2 55.86(7) . .
I2 Cu1 Cu2 56.38(7) . .
S4 Cu2 S3 107.34(18) 2_656 2_656
S4 Cu2 I1 109.56(14) 2_656 .
S3 Cu2 I1 111.91(15) 2_656 .
S4 Cu2 I2 106.72(15) 2_656 .
S3 Cu2 I2 109.61(15) 2_656 .
I1 Cu2 I2 111.49(9) . .
S4 Cu2 Cu1 124.73(14) 2_656 .
S3 Cu2 Cu1 127.90(14) 2_656 .
I1 Cu2 Cu1 54.73(6) . .
I2 Cu2 Cu1 56.78(7) . .
C42 S1 C43 100.7(8) . .
C42 S1 Cu1 102.0(5) . .
C43 S1 Cu1 100.9(5) . .
C51 S2 C50 100.5(8) . .
C51 S2 Cu1 104.1(5) . .
C50 S2 Cu1 101.9(5) . .
C13 S3 C14 98.9(9) . .
C13 S3 Cu2 102.7(6) . 2_656
C14 S3 Cu2 106.1(6) . 2_656
C22 S4 C21 101.2(9) . .
C22 S4 Cu2 107.6(6) . 2_656
C21 S4 Cu2 102.7(6) . 2_656
C57 O1 C58 116.2(12) . .
C7 O2 C6 121.5(12) . .
C28 O3 C29 118.6(12) . .
C36 O4 C35 121.2(12) . .
C1 N1 C5 120.0 . .
N1 C1 C2 120.0 . .
N1 C1 C58 112.8(10) . .
C2 C1 C58 127.2(10) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 C6 126.6(11) . .
N1 C5 C6 113.4(11) . .
C5 C6 O2 106.7(14) . .
O2 C7 C8 123.0(9) . .
O2 C7 C12 117.0(9) . .
C8 C7 C12 120.0 . .
C9 C8 C7 120.0 . .
C10 C9 C8 120.0 . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 C13 120.0(11) . .
C7 C12 C13 120.0(11) . .
C12 C13 S3 118.0(12) . .
C15 C14 S3 106.0(13) . .
C16 C15 C20 120.0 . .
C16 C15 C14 119.5(11) . .
C20 C15 C14 120.5(11) . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C20 C19 C18 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 C21 117.6(12) . .
C15 C20 C21 122.4(12) . .
C20 C21 S4 108.3(14) . .
C23 C22 S4 109.2(12) . .
C24 C23 C28 120.0 . .
C24 C23 C22 120.1(10) . .
C28 C23 C22 119.9(10) . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
O3 C28 C27 125.2(9) . .
O3 C28 C23 114.7(9) . .
C27 C28 C23 120.0 . .
C30 C29 O3 109.2(14) . .
C30 N2 C34 120.0 . .
C31 C30 N2 120.0 . .
C31 C30 C29 122.8(10) . .
N2 C30 C29 117.0(10) . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 N2 120.0 . .
C33 C34 C35 127.5(10) . .
N2 C34 C35 112.3(10) . .
O4 C35 C34 108.3(13) . .
O4 C36 C37 125.2(9) . .
O4 C36 C41 114.8(9) . .
C37 C36 C41 120.0 . .
C36 C37 C38 120.0 . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C39 C40 C41 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 C42 118.6(10) . .
C36 C41 C42 121.3(10) . .
C41 C42 S1 110.3(11) . .
C44 C43 S1 107.9(11) . .
C45 C44 C49 120.0 . .
C45 C44 C43 118.7(10) . .
C49 C44 C43 121.2(10) . .
C44 C45 C46 120.0 . .
C47 C46 C45 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C49 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 C50 115.9(10) . .
C44 C49 C50 124.0(10) . .
C49 C50 S2 107.2(11) . .
C52 C51 S2 113.9(11) . .
C53 C52 C57 120.0 . .
C53 C52 C51 117.9(10) . .
C57 C52 C51 122.1(10) . .
C52 C53 C54 120.0 . .
C55 C54 C53 120.0 . .
C54 C55 C56 120.0 . .
C57 C56 C55 120.0 . .
O1 C57 C56 126.5(9) . .
O1 C57 C52 113.5(9) . .
C56 C57 C52 120.0 . .
O1 C58 C1 103.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.586(2) .
I1 Cu2 2.621(2) .
I2 Cu2 2.685(3) .
I2 Cu1 2.698(3) .
Cu1 S2 2.333(4) .
Cu1 S1 2.345(4) .
Cu1 Cu2 2.965(3) .
Cu2 S4 2.311(5) 2_656
Cu2 S3 2.337(5) 2_656
S1 C42 1.823(15) .
S1 C43 1.883(17) .
S2 C51 1.799(17) .
S2 C50 1.868(17) .
S3 C13 1.839(18) .
S3 C14 1.862(19) .
S3 Cu2 2.337(5) 2_656
S4 C22 1.813(17) .
S4 C21 1.864(18) .
S4 Cu2 2.311(5) 2_656
O1 C57 1.386(15) .
O1 C58 1.405(19) .
O2 C7 1.374(15) .
O2 C6 1.43(2) .
O3 C28 1.336(13) .
O3 C29 1.43(2) .
O4 C36 1.322(14) .
O4 C35 1.44(2) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 C58 1.51(2) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.391(19) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.487(17) .
C14 C15 1.56(2) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.49(2) .
C22 C23 1.543(18) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C29 C30 1.427(19) .
N2 C30 1.3900 .
N2 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.452(19) .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C40 C41 1.3900 .
C41 C42 1.542(17) .
C43 C44 1.444(18) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.510(18) .
C51 C52 1.538(17) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
