#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:56:16 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/12/7701259.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_7701259
loop_
_publ_author_name
'Li, Jian-Fang'
'Du, Peng'
'Liu, Ying-Ying'
'Xu, Guo-Hai'
'Ma, Jian-Fang'
_publ_section_title
;
 Three thiacalix[4]arene-based Cu(i) coordination polymers: catalytic
 activities for azide-alkyne cycloaddition reactions and luminescence
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3715
_journal_page_last               3722
_journal_paper_doi               10.1039/c9dt03060c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C64 H71 Cu I N4 O5.50 S4'
_chemical_formula_sum            'C64 H71 Cu I N4 O5.5 S4'
_chemical_formula_weight         1302.92
_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-2018/3
_audit_update_record
;
2019-09-11 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.876(5)
_cell_angle_beta                 111.146(5)
_cell_angle_gamma                90.496(4)
_cell_formula_units_Z            2
_cell_length_a                   15.2820(8)
_cell_length_b                   15.5610(8)
_cell_length_c                   15.8890(9)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1430
_cell_measurement_theta_min      4.0230
_cell_volume                     3365.3(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22019
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0514
_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)+(0.0531P)²+0.7768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7879
_reflns_number_total             11772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03060c2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
'Adding full bibliography for 7701257--7701259.cif.'
_cod_original_cell_volume        3365.3(3)
_cod_original_formula_sum        'C64 H71 Cu I N4 O5.50 S4'
_cod_database_code               7701259
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42745(4) 0.04773(4) -0.00181(3) 0.05247(17) Uani 1 1 d . . . . .
I1 I 0.39660(2) -0.12199(2) -0.10067(2) 0.05790(12) Uani 1 1 d . . . . .
C1 C 0.1888(3) 0.0869(3) -0.5076(3) 0.0419(9) Uani 1 1 d . U . . .
C2 C 0.2274(3) 0.0347(3) -0.5676(3) 0.0429(9) Uani 1 1 d . U . . .
C3 C 0.1694(3) -0.0167(3) -0.6582(3) 0.0488(10) Uani 1 1 d . U . . .
H3 H 0.196756 -0.050465 -0.698107 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0710(3) -0.0190(3) -0.6908(3) 0.0461(10) Uani 1 1 d . U . . .
C5 C 0.0341(3) 0.0371(3) -0.6313(3) 0.0484(10) Uani 1 1 d . U . . .
H5 H -0.030777 0.039385 -0.652207 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0910(3) 0.0898(3) -0.5414(3) 0.0456(10) Uani 1 1 d . U . . .
C7 C 0.0076(3) -0.0812(3) -0.7882(3) 0.0572(12) Uani 1 1 d . U . . .
C8 C 0.0167(5) -0.0465(5) -0.8639(4) 0.120(3) Uani 1 1 d . U . . .
H8A H -0.001820 0.013021 -0.856438 0.181 Uiso 1 1 calc R U . . .
H8B H 0.081117 -0.044850 -0.859203 0.181 Uiso 1 1 calc R U . . .
H8C H -0.023424 -0.085497 -0.924633 0.181 Uiso 1 1 calc R U . . .
C9 C -0.0957(4) -0.0890(5) -0.8005(4) 0.103(2) Uani 1 1 d . U . . .
H9A H -0.102462 -0.111294 -0.752217 0.154 Uiso 1 1 calc R U . . .
H9B H -0.117624 -0.030907 -0.795682 0.154 Uiso 1 1 calc R U . . .
H9C H -0.132461 -0.129853 -0.861498 0.154 Uiso 1 1 calc R U . . .
C10 C 0.0366(5) -0.1755(4) -0.7988(5) 0.137(3) Uani 1 1 d . U . . .
H10A H 0.030459 -0.196971 -0.749778 0.205 Uiso 1 1 calc R U . . .
H10B H -0.003454 -0.214809 -0.859324 0.205 Uiso 1 1 calc R U . . .
H10C H 0.101086 -0.174162 -0.793894 0.205 Uiso 1 1 calc R U . . .
C11 C 0.4173(3) 0.1920(3) -0.4999(3) 0.0428(10) Uani 1 1 d . U . . .
C12 C 0.4739(3) 0.2726(3) -0.4435(3) 0.0463(10) Uani 1 1 d . U . . .
C13 C 0.5318(3) 0.2797(3) -0.3504(3) 0.0513(11) Uani 1 1 d . U . . .
H13 H 0.569817 0.333610 -0.312958 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5350(3) 0.2092(3) -0.3110(3) 0.0479(10) Uani 1 1 d . U . . .
C15 C 0.4740(3) 0.1325(3) -0.3673(3) 0.0465(10) Uani 1 1 d . U . . .
H15 H 0.472673 0.085040 -0.342519 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4143(3) 0.1231(3) -0.4597(3) 0.0433(9) Uani 1 1 d . U . . .
C17 C 0.6060(3) 0.2187(3) -0.2101(3) 0.0568(12) Uani 1 1 d . U . . .
C18 C 0.7038(4) 0.2266(6) -0.2103(4) 0.125(3) Uani 1 1 d . U . . .
H18A H 0.712543 0.277047 -0.231358 0.187 Uiso 1 1 calc R U . . .
H18B H 0.749260 0.235103 -0.147532 0.187 Uiso 1 1 calc R U . . .
H18C H 0.712074 0.172548 -0.252160 0.187 Uiso 1 1 calc R U . . .
C19 C 0.5908(5) 0.1403(5) -0.1775(4) 0.137(3) Uani 1 1 d . U . . .
H19A H 0.528013 0.136033 -0.177734 0.205 Uiso 1 1 calc R U . . .
H19B H 0.598734 0.085963 -0.219234 0.205 Uiso 1 1 calc R U . . .
H19C H 0.635920 0.148518 -0.114607 0.205 Uiso 1 1 calc R U . . .
C20 C 0.5966(5) 0.3039(5) -0.1408(4) 0.110(2) Uani 1 1 d . U . . .
H20A H 0.534344 0.300433 -0.139528 0.165 Uiso 1 1 calc R U . . .
H20B H 0.642687 0.310135 -0.078886 0.165 Uiso 1 1 calc R U . . .
H20C H 0.606675 0.355106 -0.160381 0.165 Uiso 1 1 calc R U . . .
C21 C 0.3071(3) 0.4051(3) -0.5209(3) 0.0512(11) Uani 1 1 d . U . . .
C22 C 0.2193(3) 0.4185(3) -0.5801(3) 0.0522(11) Uani 1 1 d . U . . .
C23 C 0.2042(3) 0.4114(3) -0.6743(3) 0.0563(11) Uani 1 1 d . U . . .
H23 H 0.145440 0.420663 -0.713618 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2741(3) 0.3909(3) -0.7113(3) 0.0555(11) Uani 1 1 d . U . . .
C25 C 0.3575(3) 0.3713(3) -0.6533(3) 0.0573(11) Uani 1 1 d . U . . .
H25 H 0.403998 0.353619 -0.677154 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3745(3) 0.3773(3) -0.5597(3) 0.0540(11) Uani 1 1 d . U . . .
C27 C 0.2569(4) 0.3926(4) -0.8125(3) 0.0662(13) Uani 1 1 d . U . . .
C28 C 0.1590(9) 0.3452(9) -0.8822(7) 0.102(3) Uani 0.606(8) 1 d . U P A 1
H28A H 0.111354 0.373839 -0.862407 0.153 Uiso 0.606(8) 1 calc R U P A 1
H28B H 0.149674 0.348898 -0.944155 0.153 Uiso 0.606(8) 1 calc R U P A 1
H28C H 0.154498 0.283145 -0.883840 0.153 Uiso 0.606(8) 1 calc R U P A 1
C29 C 0.2607(10) 0.4924(7) -0.8076(7) 0.105(3) Uani 0.606(8) 1 d . U P A 1
H29A H 0.213519 0.518935 -0.785579 0.157 Uiso 0.606(8) 1 calc R U P A 1
H29B H 0.322084 0.522872 -0.764833 0.157 Uiso 0.606(8) 1 calc R U P A 1
H29C H 0.248988 0.498013 -0.869342 0.157 Uiso 0.606(8) 1 calc R U P A 1
C30 C 0.3295(9) 0.3450(9) -0.8468(7) 0.103(3) Uani 0.606(8) 1 d . U P A 1
H30A H 0.323868 0.282999 -0.848472 0.154 Uiso 0.606(8) 1 calc R U P A 1
H30B H 0.318730 0.348497 -0.909118 0.154 Uiso 0.606(8) 1 calc R U P A 1
H30C H 0.391826 0.373356 -0.804609 0.154 Uiso 0.606(8) 1 calc R U P A 1
C29' C 0.3375(14) 0.4510(14) -0.8087(11) 0.106(4) Uani 0.394(8) 1 d . U P A 2
H29D H 0.327980 0.452757 -0.871325 0.158 Uiso 0.394(8) 1 calc R U P A 2
H29E H 0.340617 0.510751 -0.769124 0.158 Uiso 0.394(8) 1 calc R U P A 2
H29F H 0.395531 0.426768 -0.783376 0.158 Uiso 0.394(8) 1 calc R U P A 2
C28' C 0.1562(13) 0.4157(15) -0.8650(12) 0.103(4) Uani 0.394(8) 1 d . U P A 2
H28D H 0.109431 0.375018 -0.863825 0.155 Uiso 0.394(8) 1 calc R U P A 2
H28E H 0.150033 0.476328 -0.834093 0.155 Uiso 0.394(8) 1 calc R U P A 2
H28F H 0.147415 0.410020 -0.929334 0.155 Uiso 0.394(8) 1 calc R U P A 2
C30' C 0.2531(15) 0.2964(12) -0.8751(11) 0.099(4) Uani 0.394(8) 1 d . U P A 2
H30D H 0.201465 0.258770 -0.877718 0.149 Uiso 0.394(8) 1 calc R U P A 2
H30E H 0.244030 0.297706 -0.937763 0.149 Uiso 0.394(8) 1 calc R U P A 2
H30F H 0.311261 0.272777 -0.848954 0.149 Uiso 0.394(8) 1 calc R U P A 2
C31 C 0.0929(3) 0.3088(3) -0.4941(3) 0.0479(10) Uani 1 1 d . U . . .
C32 C 0.0805(3) 0.2653(3) -0.4325(3) 0.0503(10) Uani 1 1 d . U . . .
C33 C 0.0917(3) 0.3167(3) -0.3420(3) 0.0530(11) Uani 1 1 d . U . . .
H33 H 0.084572 0.287329 -0.300691 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1127(3) 0.4090(3) -0.3102(3) 0.0584(11) Uani 1 1 d . U . . .
C35 C 0.1297(3) 0.4496(3) -0.3708(3) 0.0583(11) Uani 1 1 d . U . . .
H35 H 0.147373 0.511451 -0.350228 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1212(3) 0.4014(3) -0.4618(3) 0.0545(11) Uani 1 1 d . U . . .
C37 C 0.1157(4) 0.4623(3) -0.2121(3) 0.0672(13) Uani 1 1 d . U . . .
C38 C 0.1869(5) 0.4325(5) -0.1360(4) 0.131(3) Uani 1 1 d . U . . .
H38A H 0.174572 0.368679 -0.149186 0.197 Uiso 1 1 calc R U . . .
H38B H 0.249084 0.447185 -0.133621 0.197 Uiso 1 1 calc R U . . .
H38C H 0.182880 0.462631 -0.076365 0.197 Uiso 1 1 calc R U . . .
C39 C 0.0168(5) 0.4440(5) -0.2110(5) 0.119(2) Uani 1 1 d . U . . .
H39A H -0.029486 0.462944 -0.259818 0.178 Uiso 1 1 calc R U . . .
H39B H 0.002445 0.380752 -0.221884 0.178 Uiso 1 1 calc R U . . .
H39C H 0.015847 0.476809 -0.150723 0.178 Uiso 1 1 calc R U . . .
C40 C 0.1319(6) 0.5623(4) -0.1948(5) 0.127(3) Uani 1 1 d . U . . .
H40A H 0.085026 0.579186 -0.244833 0.191 Uiso 1 1 calc R U . . .
H40B H 0.127447 0.593487 -0.135575 0.191 Uiso 1 1 calc R U . . .
H40C H 0.193650 0.578041 -0.192831 0.191 Uiso 1 1 calc R U . . .
C41 C 0.2520(3) 0.0751(3) -0.3563(3) 0.0532(11) Uani 1 1 d . U . . .
H41A H 0.289279 0.027491 -0.371646 0.064 Uiso 1 1 calc R U . . .
H41B H 0.189975 0.047639 -0.367789 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2989(3) 0.1288(3) -0.2546(3) 0.0421(9) Uani 1 1 d . U . . .
C43 C 0.3311(3) 0.0824(3) -0.1887(3) 0.0467(10) Uani 1 1 d . U . . .
H43 H 0.324416 0.019908 -0.210954 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3793(3) 0.2097(3) -0.0657(3) 0.0565(11) Uani 1 1 d . U . . .
H44 H 0.405749 0.237981 -0.000941 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3512(3) 0.2625(3) -0.1250(3) 0.0634(12) Uani 1 1 d . U . . .
H45 H 0.360055 0.324916 -0.101121 0.076 Uiso 1 1 calc R U . . .
C46 C 0.3094(3) 0.2203(3) -0.2213(3) 0.0561(11) Uani 1 1 d . U . . .
H46 H 0.288516 0.254326 -0.263057 0.067 Uiso 1 1 calc R U . . .
C47 C -0.0241(3) 0.2573(4) -0.6432(3) 0.0681(13) Uani 1 1 d . U . . .
H47A H -0.044896 0.316367 -0.628316 0.082 Uiso 1 1 calc R U . . .
H47B H -0.060057 0.216678 -0.627659 0.082 Uiso 1 1 calc R U . . .
C48 C -0.0426(3) 0.2247(3) -0.7466(3) 0.0569(11) Uani 1 1 d . U . . .
C49 C -0.1333(4) 0.2050(4) -0.8095(4) 0.0783(16) Uani 1 1 d . U . . .
H49 H -0.182210 0.209333 -0.787361 0.094 Uiso 1 1 calc R U . . .
C50 C -0.0772(5) 0.1736(5) -0.9328(4) 0.105(2) Uani 1 1 d . U . . .
H50 H -0.089081 0.156654 -0.997135 0.127 Uiso 1 1 calc R U . . .
C51 C 0.0104(4) 0.1911(4) -0.8741(3) 0.0823(16) Uani 1 1 d . U . . .
H51 H 0.059806 0.186315 -0.895520 0.099 Uiso 1 1 calc R U . . .
C52 C 0.0266(4) 0.2159(4) -0.7828(4) 0.0786(15) Uani 1 1 d . U . . .
H52 H 0.089154 0.228081 -0.740430 0.094 Uiso 1 1 calc R U . . .
C53 C 0.3632(4) 0.5121(3) -0.3746(3) 0.0753(15) Uani 1 1 d . U . . .
H53A H 0.315838 0.550229 -0.396926 0.090 Uiso 1 1 calc R U . . .
H53B H 0.418940 0.528247 -0.385292 0.090 Uiso 1 1 calc R U . . .
C54 C 0.3880(3) 0.5268(3) -0.2709(3) 0.0592(12) Uani 1 1 d . U . . .
C55 C 0.4125(4) 0.4598(3) -0.2289(3) 0.0721(14) Uani 1 1 d . U . . .
H55 H 0.411279 0.402472 -0.267469 0.087 Uiso 1 1 calc R U . . .
N3 N 0.4378(4) 0.4712(3) -0.1367(3) 0.0913(15) Uani 1 1 d . . . . .
C57 C 0.4392(4) 0.5547(4) -0.0839(4) 0.0837(16) Uani 1 1 d . U . . .
H57 H 0.456886 0.564898 -0.019203 0.100 Uiso 1 1 calc R U . . .
C58 C 0.3897(4) 0.6110(3) -0.2138(3) 0.0739(14) Uani 1 1 d . U . . .
H58 H 0.372780 0.658094 -0.239667 0.089 Uiso 1 1 calc R U . . .
C59 C 0.4198(3) 0.1460(4) -0.6491(3) 0.0618(13) Uani 1 1 d . U . . .
H59A H 0.448874 0.094765 -0.632293 0.074 Uiso 1 1 calc R U . . .
H59B H 0.469757 0.192507 -0.635654 0.074 Uiso 1 1 calc R U . . .
C60 C 0.3593(3) 0.1184(3) -0.7523(3) 0.0497(10) Uani 1 1 d . U . . .
C61 C 0.2629(3) 0.1080(4) -0.7869(3) 0.0688(14) Uani 1 1 d . U . . .
H61 H 0.230532 0.119186 -0.746148 0.083 Uiso 1 1 calc R U . . .
C62 C 0.2137(3) 0.0800(4) -0.8848(3) 0.0758(15) Uani 1 1 d . U . . .
H62 H 0.147955 0.073872 -0.910293 0.091 Uiso 1 1 calc R U . . .
C63 C 0.2634(3) 0.0620(4) -0.9424(3) 0.0659(14) Uani 1 1 d . U . . .
H63 H 0.230067 0.042027 -1.007425 0.079 Uiso 1 1 calc R U . . .
C64 C 0.4027(3) 0.1002(3) -0.8163(3) 0.0494(11) Uani 1 1 d . U . . .
H64 H 0.468399 0.108434 -0.792748 0.059 Uiso 1 1 calc R U . . .
N1 N 0.3709(2) 0.1204(2) -0.0956(2) 0.0479(9) Uani 1 1 d . . . . .
N2 N -0.1543(4) 0.1787(5) -0.9055(4) 0.132(2) Uani 1 1 d . . . . .
C56 C 0.4166(4) 0.6257(3) -0.1184(3) 0.0766(15) Uani 1 1 d . U . . .
H56 H 0.419228 0.682700 -0.078460 0.092 Uiso 1 1 calc R U . . .
N4 N 0.3573(2) 0.0716(2) -0.9100(2) 0.0496(9) Uani 1 1 d . . . . .
O1 O 0.24312(18) 0.13301(17) -0.41519(16) 0.0443(7) Uani 1 1 d . . . . .
O2 O 0.07456(19) 0.2624(2) -0.58765(18) 0.0518(7) Uani 1 1 d . . . . .
O3 O 0.3276(2) 0.41949(19) -0.42616(18) 0.0554(8) Uani 1 1 d . . . . .
O4 O 0.36485(18) 0.1788(2) -0.59434(17) 0.0489(7) Uani 1 1 d . . . . .
S1 S 0.03527(9) 0.15039(8) -0.46686(8) 0.0589(3) Uani 1 1 d . . . . .
S2 S 0.12918(10) 0.46096(9) -0.53950(9) 0.0672(4) Uani 1 1 d . . . . .
S3 S 0.48949(8) 0.36298(9) -0.48707(8) 0.0637(4) Uani 1 1 d . . . . .
S4 S 0.34896(8) 0.01683(8) -0.53061(8) 0.0548(3) 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'
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
N1 Cu1 N4 106.89(14) . 1_556
N1 Cu1 I1 107.11(10) . .
N4 Cu1 I1 111.05(10) 1_556 .
N1 Cu1 I1 106.41(10) . 2_655
N4 Cu1 I1 105.84(9) 1_556 2_655
I1 Cu1 I1 118.90(2) . 2_655
N1 Cu1 Cu1 124.56(10) . 2_655
N4 Cu1 Cu1 128.41(11) 1_556 2_655
I1 Cu1 Cu1 59.92(2) . 2_655
I1 Cu1 Cu1 58.98(2) 2_655 2_655
Cu1 I1 Cu1 61.10(2) . 2_655
O1 C1 C2 121.8(4) . .
O1 C1 C6 119.5(4) . .
C2 C1 C6 118.7(4) . .
C1 C2 C3 120.3(4) . .
C1 C2 S4 123.2(3) . .
C3 C2 S4 116.0(3) . .
C2 C3 C4 121.7(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 116.9(4) . .
C5 C4 C7 122.0(4) . .
C3 C4 C7 121.1(4) . .
C6 C5 C4 122.0(4) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C1 120.2(4) . .
C5 C6 S1 118.1(3) . .
C1 C6 S1 121.3(3) . .
C8 C7 C10 110.3(6) . .
C8 C7 C9 108.7(5) . .
C10 C7 C9 106.5(5) . .
C8 C7 C4 109.8(4) . .
C10 C7 C4 109.2(4) . .
C9 C7 C4 112.3(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 C12 121.4(3) . .
O4 C11 C16 119.6(3) . .
C12 C11 C16 119.0(3) . .
C11 C12 C13 118.9(4) . .
C11 C12 S3 123.6(3) . .
C13 C12 S3 116.9(3) . .
C14 C13 C12 122.8(4) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C15 C14 C13 116.5(4) . .
C15 C14 C17 123.2(4) . .
C13 C14 C17 120.3(4) . .
C14 C15 C16 122.5(4) . .
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C15 C16 C11 119.9(4) . .
C15 C16 S4 118.8(3) . .
C11 C16 S4 120.6(3) . .
C18 C17 C19 110.4(5) . .
C18 C17 C20 108.0(5) . .
C19 C17 C20 108.3(5) . .
C18 C17 C14 108.0(4) . .
C19 C17 C14 111.7(4) . .
C20 C17 C14 110.4(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 121.0(4) . .
O3 C21 C26 120.6(4) . .
C22 C21 C26 118.5(4) . .
C21 C22 C23 119.1(4) . .
C21 C22 S2 123.5(3) . .
C23 C22 S2 116.7(4) . .
C24 C23 C22 122.5(4) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C23 117.1(4) . .
C25 C24 C27 122.6(4) . .
C23 C24 C27 120.3(4) . .
C24 C25 C26 121.7(4) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C21 120.7(4) . .
C25 C26 S3 118.0(4) . .
C21 C26 S3 120.7(3) . .
C30 C27 C29 113.2(7) . .
C30 C27 C28 107.5(8) . .
C29 C27 C28 108.5(8) . .
C29' C27 C24 108.3(7) . .
C30 C27 C24 110.9(5) . .
C29 C27 C24 105.4(5) . .
C28 C27 C24 111.4(5) . .
C29' C27 C30' 109.2(11) . .
C24 C27 C30' 109.5(7) . .
C29' C27 C28' 115.4(11) . .
C24 C27 C28' 113.2(7) . .
C30' C27 C28' 100.8(10) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C29' H29D 109.5 . .
C27 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C27 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C27 C28' H28D 109.5 . .
C27 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C27 C30' H30D 109.5 . .
C27 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C27 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
O2 C31 C32 121.2(4) . .
O2 C31 C36 119.3(4) . .
C32 C31 C36 119.4(4) . .
C33 C32 C31 118.6(4) . .
C33 C32 S1 116.8(3) . .
C31 C32 S1 124.0(3) . .
C34 C33 C32 123.3(4) . .
C34 C33 H33 118.4 . .
C32 C33 H33 118.4 . .
C35 C34 C33 116.7(4) . .
C35 C34 C37 122.9(4) . .
C33 C34 C37 120.4(4) . .
C34 C35 C36 122.4(4) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C35 C36 C31 119.3(4) . .
C35 C36 S2 118.9(4) . .
C31 C36 S2 121.1(3) . .
C38 C37 C40 111.6(5) . .
C38 C37 C34 111.3(4) . .
C40 C37 C34 111.7(4) . .
C38 C37 C39 109.0(5) . .
C40 C37 C39 105.7(5) . .
C34 C37 C39 107.2(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O1 C41 C42 109.7(3) . .
O1 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O1 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C46 C42 C43 117.1(4) . .
C46 C42 C41 125.0(4) . .
C43 C42 C41 117.9(4) . .
N1 C43 C42 124.9(4) . .
N1 C43 H43 117.5 . .
C42 C43 H43 117.5 . .
N1 C44 C45 123.7(4) . .
N1 C44 H44 118.2 . .
C45 C44 H44 118.2 . .
C44 C45 C46 118.2(4) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C42 C46 C45 119.7(4) . .
C42 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
O2 C47 C48 111.0(4) . .
O2 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
O2 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C49 C48 C52 117.0(4) . .
C49 C48 C47 118.9(4) . .
C52 C48 C47 124.0(4) . .
C48 C49 N2 121.3(5) . .
C48 C49 H49 119.4 . .
N2 C49 H49 119.4 . .
C51 C50 N2 124.1(6) . .
C51 C50 H50 117.9 . .
N2 C50 H50 117.9 . .
C50 C51 C52 117.6(5) . .
C50 C51 H51 121.2 . .
C52 C51 H51 121.2 . .
C51 C52 C48 124.1(5) . .
C51 C52 H52 117.9 . .
C48 C52 H52 117.9 . .
O3 C53 C54 110.2(4) . .
O3 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
O3 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C58 C54 C55 117.4(4) . .
C58 C54 C53 119.7(4) . .
C55 C54 C53 122.9(4) . .
N3 C55 C54 124.6(5) . .
N3 C55 H55 117.7 . .
C54 C55 H55 117.7 . .
C55 N3 C57 115.7(4) . .
N3 C57 C56 124.3(5) . .
N3 C57 H57 117.8 . .
C56 C57 H57 117.8 . .
C54 C58 C56 119.9(5) . .
C54 C58 H58 120.1 . .
C56 C58 H58 120.1 . .
O4 C59 C60 110.5(3) . .
O4 C59 H59A 109.5 . .
C60 C59 H59A 109.5 . .
O4 C59 H59B 109.5 . .
C60 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
C61 C60 C64 117.7(4) . .
C61 C60 C59 123.7(4) . .
C64 C60 C59 118.6(4) . .
C60 C61 C62 118.7(4) . .
C60 C61 H61 120.6 . .
C62 C61 H61 120.6 . .
C63 C62 C61 119.0(4) . .
C63 C62 H62 120.5 . .
C61 C62 H62 120.5 . .
N4 C63 C62 123.1(4) . .
N4 C63 H63 118.5 . .
C62 C63 H63 118.5 . .
N4 C64 C60 124.7(4) . .
N4 C64 H64 117.7 . .
C60 C64 H64 117.7 . .
C44 N1 C43 116.3(4) . .
C44 N1 Cu1 120.7(3) . .
C43 N1 Cu1 122.9(3) . .
C49 N2 C50 115.9(5) . .
C57 C56 C58 118.1(5) . .
C57 C56 H56 120.9 . .
C58 C56 H56 120.9 . .
C63 N4 C64 116.8(4) . .
C63 N4 Cu1 120.8(3) . 1_554
C64 N4 Cu1 122.4(3) . 1_554
C1 O1 C41 109.8(3) . .
C31 O2 C47 109.9(3) . .
C21 O3 C53 110.5(3) . .
C11 O4 C59 110.3(3) . .
C6 S1 C32 106.70(19) . .
C36 S2 C22 107.0(2) . .
C26 S3 C12 105.79(19) . .
C16 S4 C2 106.25(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.063(3) .
Cu1 N4 2.062(3) 1_556
Cu1 I1 2.6152(7) .
Cu1 I1 2.6409(6) 2_655
Cu1 Cu1 2.6718(11) 2_655
C1 O1 1.377(4) .
C1 C2 1.381(5) .
C1 C6 1.400(6) .
C2 C3 1.392(5) .
C2 S4 1.784(4) .
C3 C4 1.400(6) .
C3 H3 0.9300 .
C4 C5 1.384(6) .
C4 C7 1.533(5) .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C6 S1 1.773(4) .
C7 C8 1.493(7) .
C7 C10 1.518(8) .
C7 C9 1.519(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O4 1.377(4) .
C11 C12 1.389(5) .
C11 C16 1.399(6) .
C12 C13 1.396(5) .
C12 S3 1.778(4) .
C13 C14 1.397(6) .
C13 H13 0.9300 .
C14 C15 1.375(6) .
C14 C17 1.543(5) .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 S4 1.772(4) .
C17 C18 1.498(7) .
C17 C19 1.497(7) .
C17 C20 1.521(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O3 1.374(5) .
C21 C22 1.389(6) .
C21 C26 1.396(6) .
C22 C23 1.403(6) .
C22 S2 1.781(5) .
C23 C24 1.393(6) .
C23 H23 0.9300 .
C24 C25 1.372(6) .
C24 C27 1.541(6) .
C25 C26 1.390(6) .
C25 H25 0.9300 .
C26 S3 1.775(5) .
C27 C29' 1.497(15) .
C27 C30 1.518(11) .
C27 C29 1.534(11) .
C27 C28 1.533(12) .
C27 C30' 1.541(17) .
C27 C28' 1.562(19) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31 O2 1.385(5) .
C31 C32 1.395(6) .
C31 C36 1.397(6) .
C32 C33 1.388(6) .
C32 S1 1.774(5) .
C33 C34 1.379(6) .
C33 H33 0.9300 .
C34 C35 1.380(6) .
C34 C37 1.537(6) .
C35 C36 1.392(6) .
C35 H35 0.9300 .
C36 S2 1.770(4) .
C37 C38 1.491(8) .
C37 C40 1.507(8) .
C37 C39 1.542(8) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 O1 1.441(4) .
C41 C42 1.496(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C46 1.363(6) .
C42 C43 1.381(5) .
C43 N1 1.331(5) .
C43 H43 0.9300 .
C44 N1 1.328(6) .
C44 C45 1.373(6) .
C44 H44 0.9300 .
C45 C46 1.385(6) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 O2 1.435(5) .
C47 C48 1.498(6) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.355(6) .
C48 C52 1.366(6) .
C49 N2 1.379(7) .
C49 H49 0.9300 .
C50 C51 1.300(7) .
C50 N2 1.391(8) .
C50 H50 0.9300 .
C51 C52 1.322(6) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 O3 1.436(5) .
C53 C54 1.500(6) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C58 1.367(6) .
C54 C55 1.371(6) .
C55 N3 1.332(6) .
C55 H55 0.9300 .
N3 C57 1.336(6) .
C57 C56 1.357(7) .
C57 H57 0.9300 .
C58 C56 1.371(6) .
C58 H58 0.9300 .
C59 O4 1.420(5) .
C59 C60 1.497(6) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.365(6) .
C60 C64 1.374(6) .
C61 C62 1.398(6) .
C61 H61 0.9300 .
C62 C63 1.363(6) .
C62 H62 0.9300 .
C63 N4 1.330(5) .
C63 H63 0.9300 .
C64 N4 1.334(5) .
C64 H64 0.9300 .
C56 H56 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C57 H57 N3 0.93 2.64 3.467(7) 149.2 2_665 yes
