#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178824 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/78/4107851.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_4107851
loop_
_publ_author_name
'Jai Young Lee'
'So Young Lee'
'Wonbo Sim'
'Ki-Min Park'
'Jineun Kim'
'Shim Sung Lee'
_publ_section_title
;
 Temperature-Dependent 3-D CuI Coordination Polymers of
 Calix[4]-bis-dithiacrown: Crystal-to-Crystal Transformation and
 Photoluminescence Change on Coordinated Solvent Removal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6902
_journal_page_last               6903
_journal_paper_doi               10.1021/ja8008693
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C51 H65 Cl2 Cu3 I3 N O10 S4'
_chemical_formula_weight         1622.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.417(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5197(13)
_cell_length_b                   22.380(2)
_cell_length_c                   17.6378(15)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.24
_cell_volume                     6120.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1356
_diffrn_reflns_av_sigmaI/netI    0.2162
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34124
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
; 
 Ratio of minimum to maximum apparent transmission:  0.559548 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12024
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0752
_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)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                6001
_reflns_number_total             12024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8008693-file003.cif
_cod_data_source_block           1
_cod_original_cell_volume        6120.8(9)
_cod_database_code               4107851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.08519(10) 0.76666(7) -0.09300(9) 0.0374(4) Uani 1 1 d .
Cu2 Cu 0.26822(11) 0.74618(8) -0.05696(10) 0.0477(5) Uani 1 1 d .
Cu3 Cu 0.35553(11) 0.85822(7) -0.05880(10) 0.0412(4) Uani 1 1 d .
I1 I 0.17122(6) 0.67597(4) -0.14511(5) 0.0418(3) Uani 1 1 d .
I2 I 0.41252(6) 0.76262(4) -0.12363(6) 0.0457(3) Uani 1 1 d .
I3 I 0.18601(5) 0.85649(4) -0.03803(5) 0.0366(3) Uani 1 1 d .
Cl1 Cl -0.4672(6) 1.1587(3) 0.3925(7) 0.181(4) Uani 1 1 d .
Cl2 Cl -0.5108(8) 1.0728(4) 0.5071(5) 0.212(5) Uani 1 1 d .
S1 S -0.5938(2) 0.88924(14) 0.06159(19) 0.0358(8) Uani 1 1 d .
S2 S -0.4058(2) 1.06176(18) 0.1315(2) 0.0505(10) Uani 1 1 d .
S3 S 0.0279(2) 0.67984(13) 0.30449(18) 0.0335(8) Uani 1 1 d .
S4 S 0.0324(2) 0.72808(13) 0.01835(19) 0.0332(7) Uani 1 1 d .
O1 O -0.3645(5) 0.8074(4) 0.0967(5) 0.035(2) Uani 1 1 d .
O2 O -0.6398(9) 0.9342(5) 0.2192(6) 0.079(4) Uani 1 1 d .
O3 O -0.5435(10) 1.0417(7) 0.2539(7) 0.096(5) Uani 1 1 d .
O4 O -0.2179(5) 0.9385(4) 0.1504(5) 0.036(2) Uani 1 1 d .
O5 O -0.1686(5) 0.7856(3) 0.2325(4) 0.031(2) Uani 1 1 d .
O6 O -0.0895(6) 0.5754(4) 0.2177(5) 0.039(2) Uani 1 1 d .
O7 O -0.0461(6) 0.5605(4) 0.0479(5) 0.045(2) Uani 1 1 d .
O8 O -0.1746(5) 0.8337(3) 0.0309(4) 0.0280(19) Uani 1 1 d .
N1 N 0.2662(8) 0.7182(5) 0.0516(7) 0.050(3) Uani 1 1 d .
C1 C -0.4551(8) 0.8078(5) 0.0788(8) 0.038(3) Uani 1 1 d .
H1A H -0.4863 0.7837 0.1158 0.046 Uiso 1 1 calc R
H1B H -0.4677 0.7917 0.0272 0.046 Uiso 1 1 calc R
C2 C -0.4814(8) 0.8745(6) 0.0832(8) 0.040(3) Uani 1 1 d .
H2A H -0.4467 0.8975 0.0475 0.048 Uiso 1 1 calc R
H2B H -0.4666 0.8893 0.1350 0.048 Uiso 1 1 calc R
C3 C -0.6477(8) 0.8502(6) 0.1372(7) 0.036(3) Uani 1 1 d .
H3A H -0.7108 0.8516 0.1262 0.043 Uiso 1 1 calc R
H3B H -0.6299 0.8077 0.1370 0.043 Uiso 1 1 calc R
C4 C -0.6295(12) 0.8747(8) 0.2132(10) 0.075(5) Uani 1 1 d .
H4A H -0.6677 0.8548 0.2490 0.090 Uiso 1 1 calc R
H4B H -0.5692 0.8646 0.2290 0.090 Uiso 1 1 calc R
C5 C -0.6339(18) 0.9574(8) 0.2905(11) 0.128(10) Uani 1 1 d D
H5A H -0.5925 0.9326 0.3210 0.154 Uiso 1 1 calc R
H5B H -0.6909 0.9528 0.3130 0.154 Uiso 1 1 calc R
C6 C -0.6079(16) 1.0190(9) 0.2993(13) 0.126(10) Uani 1 1 d D
H6A H -0.6600 1.0440 0.2904 0.151 Uiso 1 1 calc R
H6B H -0.5884 1.0248 0.3529 0.151 Uiso 1 1 calc R
C7 C -0.4641(13) 1.0363(8) 0.2738(10) 0.075(6) Uani 1 1 d .
H7A H -0.4459 0.9945 0.2656 0.091 Uiso 1 1 calc R
H7B H -0.4562 1.0452 0.3286 0.091 Uiso 1 1 calc R
C8 C -0.4069(10) 1.0784(7) 0.2288(8) 0.057(4) Uani 1 1 d .
H8A H -0.3471 1.0763 0.2507 0.068 Uiso 1 1 calc R
H8B H -0.4275 1.1199 0.2350 0.068 Uiso 1 1 calc R
C9 C -0.3431(9) 0.9954(6) 0.1318(9) 0.052(4) Uani 1 1 d .
H9A H -0.3703 0.9666 0.1660 0.062 Uiso 1 1 calc R
H9B H -0.3481 0.9783 0.0800 0.062 Uiso 1 1 calc R
C10 C -0.2497(10) 0.9983(6) 0.1544(9) 0.052(4) Uani 1 1 d .
H10A H -0.2188 1.0246 0.1194 0.062 Uiso 1 1 calc R
H10B H -0.2415 1.0141 0.2066 0.062 Uiso 1 1 calc R
C11 C -0.1298(8) 0.9289(5) 0.1559(7) 0.032(3) Uani 1 1 d .
C12 C -0.0914(9) 0.9081(5) 0.2238(7) 0.034(3) Uani 1 1 d .
C13 C -0.0073(9) 0.8929(6) 0.2267(9) 0.047(4) Uani 1 1 d .
H13A H 0.0188 0.8777 0.2724 0.057 Uiso 1 1 calc R
C14 C 0.0418(10) 0.8994(6) 0.1617(10) 0.052(4) Uani 1 1 d .
H14A H 0.1013 0.8892 0.1641 0.062 Uiso 1 1 calc R
C15 C 0.0048(9) 0.9200(6) 0.0960(10) 0.049(4) Uani 1 1 d .
H15A H 0.0395 0.9247 0.0534 0.059 Uiso 1 1 calc R
C16 C -0.0818(9) 0.9345(5) 0.0887(8) 0.040(3) Uani 1 1 d .
C17 C -0.1216(9) 0.9585(5) 0.0160(8) 0.042(4) Uani 1 1 d .
H17A H -0.0777 0.9550 -0.0228 0.050 Uiso 1 1 calc R
H17B H -0.1315 1.0017 0.0238 0.050 Uiso 1 1 calc R
C18 C -0.2045(9) 0.9327(6) -0.0181(7) 0.041(3) Uani 1 1 d .
C19 C -0.2618(10) 0.9694(6) -0.0602(8) 0.046(4) Uani 1 1 d .
H19A H -0.2496 1.0108 -0.0647 0.055 Uiso 1 1 calc R
C20 C -0.3350(12) 0.9466(7) -0.0949(9) 0.062(5) Uani 1 1 d .
H20A H -0.3743 0.9728 -0.1208 0.075 Uiso 1 1 calc R
C21 C -0.3531(11) 0.8871(7) -0.0931(8) 0.052(4) Uani 1 1 d .
H21A H -0.4033 0.8723 -0.1195 0.063 Uiso 1 1 calc R
C22 C -0.2997(9) 0.8485(6) -0.0538(7) 0.038(3) Uani 1 1 d .
C23 C -0.2257(8) 0.8708(6) -0.0150(7) 0.033(3) Uani 1 1 d .
C24 C -0.3212(9) 0.7815(6) -0.0579(7) 0.039(3) Uani 1 1 d .
H24A H -0.3839 0.7781 -0.0699 0.047 Uiso 1 1 calc R
H24B H -0.2915 0.7650 -0.1019 0.047 Uiso 1 1 calc R
C25 C -0.3008(8) 0.7409(5) 0.0083(7) 0.031(3) Uani 1 1 d .
C26 C -0.2588(9) 0.6870(5) -0.0052(8) 0.042(3) Uani 1 1 d .
H26A H -0.2443 0.6769 -0.0554 0.050 Uiso 1 1 calc R
C27 C -0.2379(9) 0.6479(6) 0.0544(9) 0.048(4) Uani 1 1 d .
H27A H -0.2082 0.6118 0.0445 0.057 Uiso 1 1 calc R
C28 C -0.2599(9) 0.6611(6) 0.1270(8) 0.045(4) Uani 1 1 d .
H28A H -0.2452 0.6342 0.1672 0.054 Uiso 1 1 calc R
C29 C -0.3048(8) 0.7151(5) 0.1423(7) 0.035(3) Uani 1 1 d .
C30 C -0.3252(8) 0.7537(5) 0.0829(7) 0.034(3) Uani 1 1 d .
C31 C -0.3334(9) 0.7257(6) 0.2215(7) 0.039(3) Uani 1 1 d .
H31A H -0.3029 0.6968 0.2556 0.047 Uiso 1 1 calc R
H31B H -0.3958 0.7164 0.2223 0.047 Uiso 1 1 calc R
C32 C -0.3197(9) 0.7877(6) 0.2546(7) 0.038(3) Uani 1 1 d .
C33 C -0.3888(10) 0.8185(7) 0.2828(8) 0.049(4) Uani 1 1 d .
H33A H -0.4440 0.8002 0.2801 0.059 Uiso 1 1 calc R
C34 C -0.3809(10) 0.8739(7) 0.3142(9) 0.056(4) Uani 1 1 d .
H34A H -0.4295 0.8937 0.3336 0.068 Uiso 1 1 calc R
C35 C -0.3012(11) 0.9003(6) 0.3171(8) 0.054(4) Uani 1 1 d .
H35A H -0.2953 0.9391 0.3384 0.064 Uiso 1 1 calc R
C36 C -0.2282(9) 0.8723(6) 0.2898(6) 0.038(3) Uani 1 1 d .
C37 C -0.2404(8) 0.8150(5) 0.2611(7) 0.034(3) Uani 1 1 d .
C38 C -0.1418(9) 0.9035(6) 0.2934(8) 0.043(3) Uani 1 1 d .
H38A H -0.1513 0.9446 0.3120 0.052 Uiso 1 1 calc R
H38B H -0.1050 0.8829 0.3325 0.052 Uiso 1 1 calc R
C39 C -0.1194(9) 0.7532(6) 0.2896(7) 0.039(3) Uani 1 1 d .
H39A H -0.1566 0.7244 0.3156 0.047 Uiso 1 1 calc R
H39B H -0.0933 0.7808 0.3278 0.047 Uiso 1 1 calc R
C40 C -0.0500(7) 0.7206(6) 0.2481(7) 0.034(3) Uani 1 1 d .
H40A H -0.0189 0.7504 0.2179 0.041 Uiso 1 1 calc R
H40B H -0.0786 0.6925 0.2118 0.041 Uiso 1 1 calc R
C41 C -0.0285(9) 0.6125(5) 0.3336(8) 0.041(3) Uani 1 1 d .
H41A H -0.0008 0.5981 0.3817 0.049 Uiso 1 1 calc R
H41B H -0.0886 0.6236 0.3442 0.049 Uiso 1 1 calc R
C42 C -0.0310(9) 0.5624(5) 0.2785(7) 0.042(3) Uani 1 1 d .
H42A H 0.0272 0.5559 0.2591 0.050 Uiso 1 1 calc R
H42B H -0.0489 0.5253 0.3040 0.050 Uiso 1 1 calc R
C43 C -0.1037(9) 0.5256(5) 0.1667(8) 0.041(3) Uani 1 1 d .
H43A H -0.1609 0.5305 0.1405 0.049 Uiso 1 1 calc R
H43B H -0.1055 0.4885 0.1971 0.049 Uiso 1 1 calc R
C44 C -0.0385(11) 0.5183(6) 0.1089(8) 0.052(4) Uani 1 1 d .
H44A H 0.0196 0.5222 0.1339 0.062 Uiso 1 1 calc R
H44B H -0.0433 0.4775 0.0876 0.062 Uiso 1 1 calc R
C45 C -0.0142(9) 0.6181(5) 0.0680(7) 0.039(3) Uani 1 1 d .
H45A H 0.0447 0.6147 0.0914 0.046 Uiso 1 1 calc R
H45B H -0.0518 0.6368 0.1052 0.046 Uiso 1 1 calc R
C46 C -0.0128(8) 0.6559(5) -0.0032(7) 0.034(3) Uani 1 1 d .
H46A H -0.0723 0.6607 -0.0249 0.041 Uiso 1 1 calc R
H46B H 0.0219 0.6357 -0.0414 0.041 Uiso 1 1 calc R
C47 C -0.0592(8) 0.7680(5) 0.0548(7) 0.031(3) Uani 1 1 d .
H47A H -0.1002 0.7389 0.0754 0.037 Uiso 1 1 calc R
H47B H -0.0390 0.7946 0.0967 0.037 Uiso 1 1 calc R
C48 C -0.1049(8) 0.8046(5) -0.0062(7) 0.034(3) Uani 1 1 d .
H48A H -0.0653 0.8345 -0.0271 0.041 Uiso 1 1 calc R
H48B H -0.1274 0.7787 -0.0480 0.041 Uiso 1 1 calc R
C49 C 0.2506(9) 0.7122(7) 0.1126(8) 0.047(4) Uani 1 1 d .
C50 C 0.2330(12) 0.7053(8) 0.1922(9) 0.073(5) Uani 1 1 d .
H50A H 0.2872 0.6983 0.2214 0.109 Uiso 1 1 calc R
H50B H 0.1942 0.6713 0.1984 0.109 Uiso 1 1 calc R
H50C H 0.2056 0.7417 0.2105 0.109 Uiso 1 1 calc R
C51 C -0.5197(15) 1.1425(9) 0.4822(13) 0.097(7) Uani 1 1 d .
H51A H -0.4934 1.1678 0.5229 0.116 Uiso 1 1 calc R
H51B H -0.5816 1.1530 0.4764 0.116 Uiso 1 1 calc R
O9W O 0.2168(6) 0.5610(4) 0.1177(8) 0.080(4) Uani 1 1 d .
O10W O 0.2752(16) 0.5249(11) -0.0002(9) 0.215(12) Uani 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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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
S3 Cu1 S4 135.60(13) 4_575 .
S3 Cu1 I1 108.16(10) 4_575 .
S4 Cu1 I1 102.22(9) . .
S3 Cu1 I3 95.33(9) 4_575 .
S4 Cu1 I3 101.09(10) . .
I1 Cu1 I3 114.00(6) . .
S3 Cu1 Cu2 126.09(11) 4_575 .
S4 Cu1 Cu2 97.57(10) . .
I1 Cu1 Cu2 56.56(5) . .
I3 Cu1 Cu2 59.70(5) . .
N1 Cu2 I2 121.5(4) . .
N1 Cu2 I1 110.1(4) . .
I2 Cu2 I1 107.39(7) . .
N1 Cu2 I3 97.7(3) . .
I2 Cu2 I3 109.52(7) . .
I1 Cu2 I3 110.08(7) . .
N1 Cu2 Cu3 108.1(4) . .
I2 Cu2 Cu3 56.72(5) . .
I1 Cu2 Cu3 140.99(8) . .
I3 Cu2 Cu3 56.37(5) . .
N1 Cu2 Cu1 101.6(4) . .
I2 Cu2 Cu1 136.72(8) . .
I1 Cu2 Cu1 55.91(5) . .
I3 Cu2 Cu1 56.28(5) . .
Cu3 Cu2 Cu1 108.54(7) . .
S1 Cu3 S2 99.34(14) 1_655 3_575
S1 Cu3 I2 122.43(11) 1_655 .
S2 Cu3 I2 105.06(11) 3_575 .
S1 Cu3 I3 100.09(10) 1_655 .
S2 Cu3 I3 115.87(11) 3_575 .
I2 Cu3 I3 113.82(7) . .
S1 Cu3 Cu2 113.12(11) 1_655 .
S2 Cu3 Cu2 147.52(13) 3_575 .
I2 Cu3 Cu2 56.75(5) . .
I3 Cu3 Cu2 60.95(5) . .
Cu1 I1 Cu2 67.53(6) . .
Cu3 I2 Cu2 66.53(6) . .
Cu3 I3 Cu1 121.34(6) . .
Cu3 I3 Cu2 62.68(5) . .
Cu1 I3 Cu2 64.02(5) . .
C2 S1 C3 103.1(6) . .
C2 S1 Cu3 115.1(5) . 1_455
C3 S1 Cu3 112.0(4) . 1_455
C8 S2 C9 101.7(7) . .
C8 S2 Cu3 112.8(6) . 3_575
C9 S2 Cu3 116.3(5) . 3_575
C40 S3 C41 104.9(6) . .
C40 S3 Cu1 113.6(4) . 4_576
C41 S3 Cu1 112.3(4) . 4_576
C46 S4 C47 102.2(6) . .
C46 S4 Cu1 107.7(4) . .
C47 S4 Cu1 115.1(4) . .
C30 O1 C1 114.0(9) . .
C4 O2 C5 116.5(15) . .
C7 O3 C6 120.9(19) . .
C11 O4 C10 119.0(10) . .
C37 O5 C39 113.1(9) . .
C42 O6 C43 113.1(10) . .
C45 O7 C44 113.1(10) . .
C23 O8 C48 115.2(9) . .
C49 N1 Cu2 164.1(13) . .
O1 C1 C2 104.7(10) . .
C1 C2 S1 114.9(9) . .
C4 C3 S1 114.3(10) . .
O2 C4 C3 115.1(15) . .
O2 C5 C6 118.1(17) . .
O3 C6 C5 119.2(18) . .
O3 C7 C8 112.0(15) . .
C7 C8 S2 113.8(12) . .
C10 C9 S2 119.5(11) . .
O4 C10 C9 106.3(12) . .
O4 C11 C12 119.9(11) . .
O4 C11 C16 118.4(11) . .
C12 C11 C16 121.4(12) . .
C13 C12 C11 119.7(13) . .
C13 C12 C38 119.6(13) . .
C11 C12 C38 120.7(12) . .
C12 C13 C14 119.9(14) . .
C15 C14 C13 120.4(14) . .
C14 C15 C16 122.5(15) . .
C15 C16 C11 116.0(13) . .
C15 C16 C17 121.9(13) . .
C11 C16 C17 121.9(12) . .
C16 C17 C18 121.2(11) . .
C19 C18 C23 116.6(13) . .
C19 C18 C17 119.9(12) . .
C23 C18 C17 123.4(12) . .
C20 C19 C18 121.0(13) . .
C21 C20 C19 121.6(14) . .
C20 C21 C22 120.6(16) . .
C21 C22 C23 119.2(13) . .
C21 C22 C24 117.9(13) . .
C23 C22 C24 122.8(11) . .
O8 C23 C22 120.5(11) . .
O8 C23 C18 118.5(12) . .
C22 C23 C18 120.9(12) . .
C25 C24 C22 121.0(11) . .
C26 C25 C30 118.7(12) . .
C26 C25 C24 118.3(11) . .
C30 C25 C24 122.9(11) . .
C25 C26 C27 120.6(13) . .
C28 C27 C26 120.6(13) . .
C27 C28 C29 120.1(13) . .
C30 C29 C28 118.9(12) . .
C30 C29 C31 122.5(12) . .
C28 C29 C31 118.4(11) . .
O1 C30 C29 120.1(11) . .
O1 C30 C25 118.8(11) . .
C29 C30 C25 121.0(12) . .
C29 C31 C32 117.4(10) . .
C37 C32 C33 116.9(13) . .
C37 C32 C31 123.3(12) . .
C33 C32 C31 119.7(13) . .
C34 C33 C32 122.9(15) . .
C33 C34 C35 118.2(14) . .
C34 C35 C36 122.5(14) . .
C37 C36 C35 116.1(13) . .
C37 C36 C38 123.3(12) . .
C35 C36 C38 120.6(12) . .
C32 C37 C36 123.3(12) . .
C32 C37 O5 118.9(11) . .
C36 C37 O5 117.7(11) . .
C12 C38 C36 119.7(11) . .
O5 C39 C40 105.9(10) . .
C39 C40 S3 117.1(9) . .
C42 C41 S3 116.1(10) . .
O6 C42 C41 109.9(10) . .
O6 C43 C44 115.1(11) . .
O7 C44 C43 114.1(12) . .
O7 C45 C46 108.5(10) . .
C45 C46 S4 110.3(9) . .
C48 C47 S4 111.5(8) . .
O8 C48 C47 105.1(9) . .
N1 C49 C50 178.2(17) . .
Cl2 C51 Cl1 112.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S3 2.315(4) 4_575
Cu1 S4 2.326(3) .
Cu1 I1 2.6172(18) .
Cu1 I3 2.7022(18) .
Cu1 Cu2 2.921(2) .
Cu2 N1 2.017(12) .
Cu2 I2 2.599(2) .
Cu2 I1 2.637(2) .
Cu2 I3 2.8053(19) .
Cu2 Cu3 2.851(2) .
Cu3 S1 2.339(4) 1_655
Cu3 S2 2.355(4) 3_575
Cu3 I2 2.5984(18) .
Cu3 I3 2.6718(18) .
Cl1 C51 1.84(2) .
Cl2 C51 1.62(2) .
S1 C2 1.801(13) .
S1 C3 1.827(12) .
S1 Cu3 2.339(4) 1_455
S2 C8 1.757(14) .
S2 C9 1.774(15) .
S2 Cu3 2.355(4) 3_575
S3 C40 1.784(12) .
S3 C41 1.827(13) .
S3 Cu1 2.315(4) 4_576
S4 C46 1.795(12) .
S4 C47 1.820(12) .
O1 C30 1.374(14) .
O1 C1 1.427(14) .
O2 C4 1.347(19) .
O2 C5 1.36(2) .
O3 C7 1.273(19) .
O3 C6 1.40(2) .
O4 C11 1.384(14) .
O4 C10 1.428(15) .
O5 C37 1.405(13) .
O5 C39 1.435(14) .
O6 C42 1.405(15) .
O6 C43 1.442(14) .
O7 C45 1.420(14) .
O7 C44 1.434(15) .
O8 C23 1.386(14) .
O8 C48 1.444(13) .
N1 C49 1.121(17) .
C1 C2 1.550(16) .
C3 C4 1.46(2) .
C5 C6 1.442(7) .
C7 C8 1.54(2) .
C9 C10 1.49(2) .
C11 C12 1.394(17) .
C11 C16 1.434(17) .
C12 C13 1.347(18) .
C12 C38 1.488(18) .
C13 C14 1.41(2) .
C14 C15 1.35(2) .
C15 C16 1.382(19) .
C16 C17 1.498(19) .
C17 C18 1.512(19) .
C18 C19 1.401(18) .
C18 C23 1.425(17) .
C19 C20 1.37(2) .
C20 C21 1.36(2) .
C21 C22 1.367(18) .
C22 C23 1.403(18) .
C22 C24 1.537(18) .
C24 C25 1.504(17) .
C25 C26 1.395(17) .
C25 C30 1.413(16) .
C26 C27 1.395(19) .
C27 C28 1.372(19) .
C28 C29 1.428(18) .
C29 C30 1.385(16) .
C29 C31 1.502(17) .
C31 C32 1.517(18) .
C32 C37 1.374(17) .
C32 C33 1.385(18) .
C33 C34 1.36(2) .
C34 C35 1.37(2) .
C35 C36 1.398(19) .
C36 C37 1.388(17) .
C36 C38 1.511(19) .
C39 C40 1.515(16) .
C41 C42 1.485(17) .
C43 C44 1.477(19) .
C45 C46 1.515(16) .
C47 C48 1.505(16) .
C49 C50 1.45(2) .
