#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:03:17 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181704 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037515.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_7037515
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                109.751(11)
_cell_angle_beta                 93.682(11)
_cell_angle_gamma                116.299(10)
_cell_formula_units_Z            1
_cell_length_a                   14.275(3)
_cell_length_b                   14.778(3)
_cell_length_c                   18.504(3)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.22
_cell_volume                     3186.0(12)
_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 0.986
_diffrn_measured_fraction_theta_max 0.985
_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  0.0773
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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            69740
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_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         3.849
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         12323
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2027
_refine_ls_R_factor_gt           0.1099
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3211
_refine_ls_wR_factor_ref         0.3614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5036
_reflns_number_total             12323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03751d2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7037513--7037515.cif.'
_cod_original_cell_volume        3186.1(10)
_cod_database_code               7037515
_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   0.773
_shelx_estimated_absorpt_t_max   0.931
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 -0.04024(8) -0.15097(8) 0.35803(5) 0.0713(4) Uani 1 1 d . U
I2 I -0.12355(7) -0.36986(8) 0.10277(6) 0.0775(4) Uani 1 1 d . U
Cu1 Cu -0.06336(12) -0.16206(15) 0.21573(9) 0.0659(5) Uani 1 1 d . U
Cu2 Cu -0.09669(13) -0.34754(15) 0.25371(11) 0.0752(6) Uani 1 1 d . U
S1 S 0.0894(2) -0.0429(3) 0.19190(19) 0.0593(9) Uani 1 1 d . U
S2 S -0.2017(2) -0.1300(3) 0.18262(18) 0.0554(8) Uani 1 1 d . U
S3 S -0.0312(3) 0.3978(3) 0.7198(2) 0.0736(11) Uani 1 1 d . U
S4 S 0.2541(3) 0.4788(3) 0.7338(3) 0.0804(12) Uani 1 1 d . U
O1 O -0.4076(6) -0.1398(8) 0.2478(5) 0.073(3) Uani 1 1 d . U
O2 O -0.2946(6) 0.2352(7) 0.6343(5) 0.069(3) Uani 1 1 d . U
O3 O 0.4409(7) 0.4637(8) 0.6517(5) 0.075(3) Uani 1 1 d . U
O4 O 0.4367(10) 0.1430(12) 0.3485(8) 0.140(5) Uani 1 1 d . U
N1 N -0.3928(4) 0.0585(7) 0.4314(4) 0.062(3) Uani 1 1 d G U
C1 C -0.3602(6) 0.0021(7) 0.3712(4) 0.056(3) Uani 1 1 d G U
C2 C -0.2558(6) 0.0185(8) 0.3852(4) 0.083(5) Uani 1 1 d G U
H2A H -0.2335 -0.0200 0.3441 0.100 Uiso 1 1 calc R U
C3 C -0.1840(5) 0.0914(9) 0.4592(5) 0.114(7) Uani 1 1 d G U
H3A H -0.1127 0.1026 0.4688 0.137 Uiso 1 1 calc R U
C4 C -0.2166(5) 0.1478(8) 0.5194(4) 0.080(4) Uani 1 1 d G U
H4A H -0.1676 0.1976 0.5700 0.096 Uiso 1 1 calc R U
C5 C -0.3210(6) 0.1313(7) 0.5054(4) 0.057(3) Uani 1 1 d G U
C6 C -0.3674(10) 0.1827(12) 0.5613(7) 0.066(4) Uani 1 1 d . U
H6A H -0.3779 0.2368 0.5468 0.079 Uiso 1 1 calc R U
H6B H -0.4381 0.1263 0.5622 0.079 Uiso 1 1 calc R U
C7 C -0.3048(6) 0.3108(7) 0.6965(4) 0.057(3) Uani 1 1 d G U
C8 C -0.3895(6) 0.3331(8) 0.6927(4) 0.066(3) Uani 1 1 d G U
H8A H -0.4467 0.2925 0.6459 0.079 Uiso 1 1 calc R U
C9 C -0.3904(7) 0.4148(8) 0.7575(6) 0.088(4) Uani 1 1 d G U
H9A H -0.4483 0.4300 0.7549 0.105 Uiso 1 1 calc R U
C10 C -0.3066(8) 0.4742(8) 0.8260(5) 0.090(5) Uani 1 1 d G U
H10A H -0.3073 0.5301 0.8703 0.108 Uiso 1 1 calc R U
C11 C -0.2220(7) 0.4520(8) 0.8298(4) 0.089(5) Uani 1 1 d G U
H11A H -0.1647 0.4926 0.8767 0.107 Uiso 1 1 calc R U
C12 C -0.2210(6) 0.3703(7) 0.7651(5) 0.059(3) Uani 1 1 d G U
C13 C -0.1319(10) 0.3452(11) 0.7710(7) 0.066(3) Uani 1 1 d . U
H13A H -0.1635 0.2639 0.7498 0.079 Uiso 1 1 calc R U
H13B H -0.0956 0.3758 0.8278 0.079 Uiso 1 1 calc R U
C14 C 0.0258(13) 0.5425(13) 0.7839(11) 0.103(5) Uani 1 1 d . U
H14A H -0.0328 0.5604 0.7931 0.123 Uiso 1 1 calc R U
H14B H 0.0682 0.5595 0.8358 0.123 Uiso 1 1 calc R U
C15 C 0.1004(10) 0.6131(11) 0.7430(9) 0.117(5) Uani 1 1 d G U
C16 C 0.0522(9) 0.6461(14) 0.6972(10) 0.153(8) Uani 1 1 d G U
H16A H -0.0211 0.6279 0.6939 0.183 Uiso 1 1 calc R U
C17 C 0.1112(14) 0.7058(17) 0.6564(11) 0.234(17) Uani 1 1 d G U
H17A H 0.0783 0.7283 0.6251 0.281 Uiso 1 1 calc R U
C18 C 0.2185(14) 0.7324(16) 0.6613(12) 0.215(14) Uani 1 1 d G U
H18A H 0.2589 0.7731 0.6334 0.258 Uiso 1 1 calc R U
C19 C 0.2667(9) 0.6994(14) 0.7071(11) 0.185(11) Uani 1 1 d G U
H19A H 0.3400 0.7176 0.7105 0.222 Uiso 1 1 calc R U
C20 C 0.2077(11) 0.6398(12) 0.7480(9) 0.119(5) Uani 1 1 d G U
C21 C 0.2616(13) 0.6112(13) 0.8028(11) 0.104(5) Uani 1 1 d . U
H21A H 0.2224 0.5994 0.8439 0.124 Uiso 1 1 calc R U
H21B H 0.3375 0.6703 0.8290 0.124 Uiso 1 1 calc R U
C22 C 0.3716(10) 0.4869(12) 0.7843(8) 0.071(3) Uani 1 1 d . U
H22A H 0.3693 0.4986 0.8399 0.086 Uiso 1 1 calc R U
H22B H 0.3714 0.4163 0.7581 0.086 Uiso 1 1 calc R U
C23 C 0.4738(6) 0.5808(7) 0.7831(5) 0.068(3) Uani 1 1 d G U
C24 C 0.5355(7) 0.6801(8) 0.8494(4) 0.087(4) Uani 1 1 d G U
H24A H 0.5147 0.6903 0.8980 0.104 Uiso 1 1 calc R U
C25 C 0.6278(7) 0.7644(6) 0.8446(5) 0.081(4) Uani 1 1 d G U
H25A H 0.6700 0.8322 0.8899 0.097 Uiso 1 1 calc R U
C26 C 0.6583(6) 0.7495(7) 0.7735(6) 0.080(4) Uani 1 1 d G U
H26A H 0.7214 0.8072 0.7702 0.097 Uiso 1 1 calc R U
C27 C 0.5966(7) 0.6503(8) 0.7072(5) 0.086(4) Uani 1 1 d G U
H27A H 0.6174 0.6401 0.6586 0.103 Uiso 1 1 calc R U
C28 C 0.5043(7) 0.5659(6) 0.7120(5) 0.069(3) Uani 1 1 d G U
C29A C 0.4726(12) 0.4439(13) 0.5807(8) 0.080(4) Uani 1 1 d . U
H29A H 0.5501 0.4657 0.5908 0.096 Uiso 1 1 calc R U
H29B H 0.4602 0.4860 0.5530 0.096 Uiso 1 1 calc R U
N2 N 0.4401(6) 0.2845(7) 0.4672(5) 0.068(3) Uani 1 1 d G U
C30 C 0.4046(7) 0.3235(6) 0.5329(5) 0.082(4) Uani 1 1 d G U
C31 C 0.3138(8) 0.2508(9) 0.5481(5) 0.094(5) Uani 1 1 d G U
H31A H 0.2895 0.2775 0.5930 0.113 Uiso 1 1 calc R U
C32 C 0.2585(8) 0.1390(8) 0.4976(7) 0.159(10) Uani 1 1 d G U
H32A H 0.1964 0.0893 0.5080 0.191 Uiso 1 1 calc R U
C33 C 0.2940(8) 0.0999(6) 0.4319(6) 0.112(6) Uani 1 1 d G U
H33A H 0.2562 0.0235 0.3974 0.134 Uiso 1 1 calc R U
C34 C 0.3848(7) 0.1727(8) 0.4167(4) 0.074(3) Uani 1 1 d G U
C35 C 0.3437(8) 0.0489(9) 0.2862(6) 0.037(2) Uani 1 1 d . U
H35A H 0.3199 -0.0149 0.3010 0.045 Uiso 1 1 calc R U
H35B H 0.2844 0.0663 0.2852 0.045 Uiso 1 1 calc R U
C36 C 0.3569(7) 0.0171(8) 0.2124(4) 0.071(4) Uani 1 1 d G U
C37 C 0.4560(6) 0.0674(8) 0.1956(5) 0.087(4) Uani 1 1 d G U
H37A H 0.5181 0.1242 0.2375 0.104 Uiso 1 1 calc R U
C38 C 0.4643(7) 0.0345(10) 0.1176(6) 0.114(6) Uani 1 1 d G U
H38A H 0.5321 0.0689 0.1062 0.137 Uiso 1 1 calc R U
C39 C 0.3735(9) -0.0487(11) 0.0565(5) 0.138(7) Uani 1 1 d G U
H39A H 0.3792 -0.0711 0.0031 0.166 Uiso 1 1 calc R U
C40 C 0.2744(7) -0.0989(9) 0.0733(5) 0.108(5) Uani 1 1 d G U
H40A H 0.2123 -0.1558 0.0314 0.129 Uiso 1 1 calc R U
C41 C 0.2661(6) -0.0661(8) 0.1513(6) 0.064(3) Uani 1 1 d G U
C42 C 0.1603(10) -0.1196(11) 0.1724(8) 0.067(3) Uani 1 1 d . U
H42A H 0.1747 -0.1326 0.2200 0.080 Uiso 1 1 calc R U
H42B H 0.1122 -0.1928 0.1284 0.080 Uiso 1 1 calc R U
C43 C 0.0398(11) -0.0609(12) 0.0912(8) 0.070(3) Uani 1 1 d . U
H43A H 0.0999 -0.0417 0.0651 0.084 Uiso 1 1 calc R U
H43B H -0.0162 -0.1389 0.0590 0.084 Uiso 1 1 calc R U
C44 C -0.0077(7) 0.0146(7) 0.0972(5) 0.058(3) Uani 1 1 d G U
C45 C 0.0610(6) 0.1230(8) 0.1083(6) 0.077(4) Uani 1 1 d G U
H45A H 0.1358 0.1485 0.1122 0.092 Uiso 1 1 calc R U
C46 C 0.0202(8) 0.1941(6) 0.1136(6) 0.099(5) Uani 1 1 d G U
H46A H 0.0672 0.2682 0.1211 0.119 Uiso 1 1 calc R U
C47 C -0.0892(9) 0.1568(8) 0.1078(6) 0.086(4) Uani 1 1 d G U
H47A H -0.1171 0.2053 0.1114 0.103 Uiso 1 1 calc R U
C48 C -0.1579(6) 0.0483(8) 0.0968(5) 0.077(4) Uani 1 1 d G U
H48A H -0.2327 0.0228 0.0928 0.092 Uiso 1 1 calc R U
C49 C -0.1171(6) -0.0228(6) 0.0915(5) 0.064(3) Uani 1 1 d G U
C50 C -0.1989(11) -0.1373(11) 0.0803(8) 0.069(3) Uani 1 1 d . U
H50A H -0.1773 -0.1917 0.0512 0.083 Uiso 1 1 calc R U
H50B H -0.2709 -0.1590 0.0503 0.083 Uiso 1 1 calc R U
C51 C -0.3224(9) -0.2620(11) 0.1661(8) 0.066(3) Uani 1 1 d . U
H51A H -0.3137 -0.3243 0.1320 0.080 Uiso 1 1 calc R U
H51B H -0.3285 -0.2674 0.2176 0.080 Uiso 1 1 calc R U
C52 C -0.4268(6) -0.2720(8) 0.1265(5) 0.069(4) Uani 1 1 d G U
C53 C -0.4850(7) -0.3501(7) 0.0497(5) 0.074(4) Uani 1 1 d G U
H53A H -0.4568 -0.3932 0.0189 0.089 Uiso 1 1 calc R U
C54 C -0.5843(7) -0.3652(8) 0.0179(4) 0.085(4) Uani 1 1 d G U
H54A H -0.6241 -0.4186 -0.0346 0.102 Uiso 1 1 calc R U
C55 C -0.6256(6) -0.3022(9) 0.0630(5) 0.118(7) Uani 1 1 d G U
H55A H -0.6935 -0.3125 0.0412 0.142 Uiso 1 1 calc R U
C56 C -0.5674(7) -0.2241(8) 0.1398(5) 0.092(5) Uani 1 1 d G U
H56A H -0.5956 -0.1810 0.1705 0.111 Uiso 1 1 calc R U
C57 C -0.4680(7) -0.2090(8) 0.1715(4) 0.065(3) Uani 1 1 d G U
C59 C -0.4402(10) -0.0692(12) 0.2951(8) 0.070(4) Uani 1 1 d . U
H59A H -0.5115 -0.1129 0.3033 0.084 Uiso 1 1 calc R U
H59B H -0.4471 -0.0236 0.2685 0.084 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 68.29(7) . .
Cu2 I2 Cu1 64.42(6) . .
S1 Cu1 S2 108.09(13) . .
S1 Cu1 I1 114.66(10) . .
S2 Cu1 I1 111.18(10) . .
S1 Cu1 I2 105.20(10) . .
S2 Cu1 I2 104.32(10) . .
I1 Cu1 I2 112.69(7) . .
S1 Cu1 Cu2 127.78(11) . .
S2 Cu1 Cu2 123.34(11) . .
I1 Cu1 Cu2 56.28(5) . .
I2 Cu1 Cu2 56.42(6) . .
S4 Cu2 S3 103.86(15) 2_556 2_556
S4 Cu2 I1 110.52(12) 2_556 .
S3 Cu2 I1 109.97(11) 2_556 .
S4 Cu2 I2 108.81(13) 2_556 .
S3 Cu2 I2 108.52(12) 2_556 .
I1 Cu2 I2 114.60(8) . .
S4 Cu2 Cu1 128.57(12) 2_556 .
S3 Cu2 Cu1 127.57(12) 2_556 .
I1 Cu2 Cu1 55.44(5) . .
I2 Cu2 Cu1 59.16(6) . .
C42 S1 C43 100.9(6) . .
C42 S1 Cu1 101.2(5) . .
C43 S1 Cu1 102.7(5) . .
C51 S2 C50 103.3(6) . .
C51 S2 Cu1 101.6(4) . .
C50 S2 Cu1 103.0(4) . .
C13 S3 C14 96.7(7) . .
C13 S3 Cu2 105.6(5) . 2_556
C14 S3 Cu2 106.6(5) . 2_556
C22 S4 C21 101.3(7) . .
C22 S4 Cu2 111.3(5) . 2_556
C21 S4 Cu2 101.0(6) . 2_556
C57 O1 C59 118.4(8) . .
C7 O2 C6 119.4(8) . .
C28 O3 C29A 116.8(10) . .
C35 O4 C34 102.0(9) . .
C1 N1 C5 120.0 . .
C2 C1 N1 120.0 . .
C2 C1 C59 124.3(7) . .
N1 C1 C59 115.7(7) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 C6 126.8(7) . .
N1 C5 C6 113.2(7) . .
O2 C6 C5 106.0(9) . .
O2 C7 C8 124.0(6) . .
O2 C7 C12 115.9(6) . .
C8 C7 C12 120.0 . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 C13 119.3(7) . .
C7 C12 C13 120.6(7) . .
C12 C13 S3 115.7(9) . .
C15 C14 S3 108.7(12) . .
C16 C15 C20 120.0 . .
C16 C15 C14 116.0(11) . .
C20 C15 C14 124.0(11) . .
C17 C16 C15 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 120.4(12) . .
C15 C20 C21 119.5(12) . .
C20 C21 S4 103.3(12) . .
C23 C22 S4 110.7(9) . .
C24 C23 C28 120.0 . .
C24 C23 C22 122.4(8) . .
C28 C23 C22 117.6(8) . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C27 120.0 . .
C26 C27 C28 120.0 . .
O3 C28 C27 124.7(7) . .
O3 C28 C23 115.3(7) . .
C27 C28 C23 120.0 . .
O3 C29A C30 105.2(11) . .
C30 N2 C34 120.0 . .
C31 C30 N2 120.0 . .
C31 C30 C29A 126.8(8) . .
N2 C30 C29A 113.2(8) . .
C32 C31 C30 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 N2 120.0 . .
C33 C34 O4 126.7(8) . .
N2 C34 O4 113.3(8) . .
C36 C35 O4 117.2(10) . .
C35 C36 C37 122.3(7) . .
C35 C36 C41 117.7(7) . .
C37 C36 C41 120.0 . .
C38 C37 C36 120.0 . .
C37 C38 C39 120.0 . .
C38 C39 C40 120.0 . .
C41 C40 C39 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 C42 121.8(8) . .
C36 C41 C42 118.2(8) . .
C41 C42 S1 115.8(9) . .
C44 C43 S1 108.4(8) . .
C45 C44 C49 120.0 . .
C45 C44 C43 118.4(8) . .
C49 C44 C43 121.6(8) . .
C46 C45 C44 120.0 . .
C47 C46 C45 120.0 . .
C46 C47 C48 120.0 . .
C49 C48 C47 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 C50 115.0(8) . .
C44 C49 C50 125.0(8) . .
C49 C50 S2 105.1(8) . .
C52 C51 S2 112.1(9) . .
C53 C52 C57 120.0 . .
C53 C52 C51 120.9(7) . .
C57 C52 C51 118.8(7) . .
C52 C53 C54 120.0 . .
C55 C54 C53 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C57 120.0 . .
O1 C57 C56 124.8(6) . .
O1 C57 C52 115.1(6) . .
C56 C57 C52 120.0 . .
O1 C59 C1 108.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5724(18) .
I1 Cu2 2.598(2) .
I2 Cu2 2.680(2) .
I2 Cu1 2.762(2) .
Cu1 S1 2.301(4) .
Cu1 S2 2.317(3) .
Cu1 Cu2 2.902(3) .
Cu2 S4 2.317(4) 2_556
Cu2 S3 2.335(4) 2_556
S1 C42 1.796(13) .
S1 C43 1.838(13) .
S2 C51 1.848(13) .
S2 C50 1.863(13) .
S3 C13 1.803(14) .
S3 C14 1.807(16) .
S3 Cu2 2.335(4) 2_556
S4 C22 1.801(14) .
S4 C21 1.892(16) .
S4 Cu2 2.317(4) 2_556
O1 C57 1.367(10) .
O1 C59 1.392(14) .
O2 C7 1.375(10) .
O2 C6 1.380(13) .
O3 C28 1.366(11) .
O3 C29A 1.397(15) .
O4 C35 1.452(15) .
O4 C34 1.538(14) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 C59 1.458(13) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.445(13) .
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 1.481(13) .
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 1.51(2) .
C22 C23 1.512(15) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C29A C30 1.478(16) .
N2 C30 1.3900 .
N2 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C35 C36 1.341(12) .
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 1.513(14) .
C43 C44 1.519(14) .
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 1.501(15) .
C51 C52 1.539(13) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
