#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:40:07 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301075 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063816.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_7063816
loop_
_publ_author_name
'Brocha Silalahi, Rhone P.'
'Kuo, Yu-Te'
'Chiu, Tzu-Hao'
'Pillay, Michael N.'
'Liu, C. W.'
_publ_section_title
;
 Chalcogenide-centered Cu11 clusters heteroleptically passivated by
 dichalcogenolates and iodo ligands
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9965
_journal_page_last               9972
_journal_paper_doi               10.1039/D5NJ01571E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C54 H108 Cu11 I3 N6 S13'
_chemical_formula_weight         2337.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0632(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5271(4)
_cell_length_b                   14.2651(4)
_cell_length_c                   42.8420(11)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.18
_cell_volume                     8204.3(4)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            53741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16673
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+71.7451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14391
_reflns_number_total             16673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01571e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063816--7063818.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063816
_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   0.481
_shelx_estimated_absorpt_t_max   0.650
loop_
_space_group_symop_operation_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_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
C1 C 0.4683(4) 0.6263(5) 0.21079(14) 0.0283(13) Uani 1 1 d . U . . .
C2 C 0.5260(6) 0.6751(5) 0.26517(15) 0.0415(16) Uani 1 1 d . U . . .
H2A H 0.4597 0.6559 0.2704 0.050 Uiso 1 1 calc R U . . .
H2B H 0.5417 0.7374 0.2748 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6036(7) 0.6046(6) 0.27891(17) 0.0515(19) Uani 1 1 d . U . . .
H3A H 0.5838 0.5414 0.2709 0.062 Uiso 1 1 calc R U . . .
H3B H 0.6682 0.6201 0.2716 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6170(10) 0.6023(7) 0.31461(19) 0.077(3) Uani 1 1 d . U . . .
H4A H 0.6379 0.6652 0.3226 0.092 Uiso 1 1 calc R U . . .
H4B H 0.5520 0.5880 0.3219 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6916(13) 0.5320(9) 0.3282(3) 0.119(5) Uani 1 1 d . U . . .
H5A H 0.6703 0.4692 0.3210 0.179 Uiso 1 1 calc R U . . .
H5B H 0.6972 0.5344 0.3512 0.179 Uiso 1 1 calc R U . . .
H5C H 0.7565 0.5462 0.3213 0.179 Uiso 1 1 calc R U . . .
C6 C 0.5874(5) 0.7558(5) 0.22002(15) 0.0343(14) Uani 1 1 d . U . . .
H6A H 0.6105 0.7364 0.1999 0.041 Uiso 1 1 calc R U . . .
H6B H 0.6468 0.7632 0.2358 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5339(5) 0.8501(5) 0.21534(16) 0.0391(15) Uani 1 1 d . U . . .
H7A H 0.4700 0.8412 0.2017 0.047 Uiso 1 1 calc R U . . .
H7B H 0.5187 0.8738 0.2359 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5962(6) 0.9214(6) 0.20060(18) 0.0481(18) Uani 1 1 d . U . . .
H8A H 0.5681 0.9846 0.2033 0.058 Uiso 1 1 calc R U . . .
H8B H 0.6646 0.9205 0.2119 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6015(10) 0.9047(8) 0.1662(2) 0.081(3) Uani 1 1 d . U . . .
H9A H 0.6345 0.8446 0.1634 0.122 Uiso 1 1 calc R U . . .
H9B H 0.6395 0.9553 0.1578 0.122 Uiso 1 1 calc R U . . .
H9C H 0.5340 0.9032 0.1549 0.122 Uiso 1 1 calc R U . . .
C10 C 0.2054(5) 0.8380(5) 0.10002(15) 0.0315(13) Uani 1 1 d . U . . .
C11 C 0.2929(7) 0.9467(8) 0.0688(3) 0.071(3) Uani 1 1 d . U . . .
H11A H 0.3518 0.9371 0.0846 0.086 Uiso 1 1 calc R U . . .
H11B H 0.2864 1.0149 0.0646 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3097(10) 0.8970(12) 0.0386(3) 0.115(4) Uani 1 1 d D U . . .
H12A H 0.3775 0.9129 0.0338 0.138 Uiso 1 1 calc R U . . .
H12B H 0.3084 0.8287 0.0425 0.138 Uiso 1 1 calc R U . . .
C13 C 0.2376(14) 0.917(2) 0.0094(5) 0.238(10) Uani 1 1 d D U . . .
H13A H 0.1891 0.9667 0.0134 0.285 Uiso 1 1 calc R U . . .
H13B H 0.2013 0.8603 0.0014 0.285 Uiso 1 1 calc R U . . .
C14 C 0.310(3) 0.951(3) -0.0130(5) 0.363(19) Uani 1 1 d D U . . .
H14A H 0.2729 0.9675 -0.0334 0.544 Uiso 1 1 calc R U . . .
H14B H 0.3459 1.0068 -0.0040 0.544 Uiso 1 1 calc R U . . .
H14C H 0.3580 0.9015 -0.0159 0.544 Uiso 1 1 calc R U . . .
C15 C 0.1132(7) 0.9733(7) 0.0744(3) 0.071(3) Uani 1 1 d . U . . .
H15A H 0.0530 0.9332 0.0728 0.085 Uiso 1 1 calc R U . . .
H15B H 0.1154 1.0037 0.0537 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1058(9) 1.0487(7) 0.0993(3) 0.090(3) Uani 1 1 d . U . . .
H16A H 0.1682 1.0855 0.1021 0.108 Uiso 1 1 calc R U . . .
H16B H 0.0983 1.0181 0.1197 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0177(10) 1.1150(9) 0.0906(4) 0.121(5) Uani 1 1 d . U . . .
H17A H -0.0434 1.0769 0.0856 0.145 Uiso 1 1 calc R U . . .
H17B H 0.0089 1.1540 0.1091 0.145 Uiso 1 1 calc R U . . .
C18 C 0.0268(14) 1.1762(12) 0.0644(5) 0.167(8) Uani 1 1 d . U . . .
H18A H 0.0784 1.2232 0.0705 0.251 Uiso 1 1 calc R U . . .
H18B H -0.0370 1.2076 0.0582 0.251 Uiso 1 1 calc R U . . .
H18C H 0.0452 1.1394 0.0467 0.251 Uiso 1 1 calc R U . . .
C19 C 0.4052(6) 0.2963(6) 0.13370(17) 0.0456(18) Uani 1 1 d . U . . .
C20 C 0.5787(15) 0.2962(13) 0.1208(5) 0.073(3) Uani 0.5 1 d D U P A 1
H20A H 0.6104 0.2988 0.1011 0.088 Uiso 0.5 1 calc R U P A 1
H20B H 0.5830 0.3586 0.1309 0.088 Uiso 0.5 1 calc R U P A 1
C21 C 0.6260(19) 0.2201(14) 0.1431(5) 0.092(4) Uani 0.5 1 d D U P A 1
H21A H 0.6878 0.2457 0.1547 0.110 Uiso 0.5 1 calc R U P A 1
H21B H 0.5798 0.2059 0.1587 0.110 Uiso 0.5 1 calc R U P A 1
C22 C 0.652(2) 0.1282(17) 0.1275(7) 0.113(5) Uani 0.5 1 d D U P A 1
H22A H 0.5887 0.0957 0.1304 0.135 Uiso 0.5 1 calc R U P A 1
H22B H 0.6988 0.1055 0.1453 0.135 Uiso 0.5 1 calc R U P A 1
C23 C 0.684(3) 0.058(2) 0.1030(6) 0.232(13) Uani 0.5 1 d D U P A 1
H23A H 0.6819 -0.0063 0.1114 0.348 Uiso 0.5 1 calc R U P A 1
H23B H 0.6383 0.0621 0.0835 0.348 Uiso 0.5 1 calc R U P A 1
H23C H 0.7517 0.0722 0.0988 0.348 Uiso 0.5 1 calc R U P A 1
C24 C 0.4324(15) 0.1922(14) 0.0903(4) 0.066(3) Uani 0.5 1 d D U P A 1
H24A H 0.3745 0.1590 0.0972 0.079 Uiso 0.5 1 calc R U P A 1
H24B H 0.4855 0.1453 0.0888 0.079 Uiso 0.5 1 calc R U P A 1
C25 C 0.4019(14) 0.2334(15) 0.0581(4) 0.073(3) Uani 0.5 1 d D U P A 1
H25A H 0.3518 0.2832 0.0597 0.087 Uiso 0.5 1 calc R U P A 1
H25B H 0.3704 0.1839 0.0440 0.087 Uiso 0.5 1 calc R U P A 1
C26 C 0.4896(14) 0.2741(18) 0.0438(5) 0.087(4) Uani 0.5 1 d D U P A 1
H26A H 0.5446 0.2281 0.0446 0.105 Uiso 0.5 1 calc R U P A 1
H26B H 0.5144 0.3316 0.0552 0.105 Uiso 0.5 1 calc R U P A 1
C27 C 0.448(2) 0.296(3) 0.0101(5) 0.113(6) Uani 0.5 1 d D U P A 1
H27A H 0.3985 0.2492 0.0024 0.170 Uiso 0.5 1 calc R U P A 1
H27B H 0.5026 0.2957 -0.0031 0.170 Uiso 0.5 1 calc R U P A 1
H27C H 0.4173 0.3585 0.0092 0.170 Uiso 0.5 1 calc R U P A 1
C28 C 0.1223(10) 0.5287(14) 0.0368(3) 0.031(3) Uani 0.5 1 d . U P B 1
C29 C 0.0894(12) 0.4235(9) -0.0075(3) 0.052(2) Uani 0.5 1 d D U P B 1
H29A H 0.0651 0.4326 -0.0300 0.062 Uiso 0.5 1 calc R U P B 1
H29B H 0.0330 0.3992 0.0028 0.062 Uiso 0.5 1 calc R U P B 1
C30 C 0.1707(16) 0.3490(13) -0.0049(6) 0.055(3) Uani 0.5 1 d D U P B 1
H30A H 0.2232 0.3751 -0.0165 0.065 Uiso 0.5 1 calc R U P B 1
H30B H 0.1990 0.3493 0.0175 0.065 Uiso 0.5 1 calc R U P B 1
C31 C 0.1644(19) 0.2459(13) -0.0140(6) 0.081(4) Uani 0.5 1 d D U P B 1
H31A H 0.2209 0.2383 -0.0265 0.098 Uiso 0.5 1 calc R U P B 1
H31B H 0.1858 0.2138 0.0062 0.098 Uiso 0.5 1 calc R U P B 1
C32 C 0.0865(19) 0.1796(18) -0.0302(8) 0.116(7) Uani 0.5 1 d D U P B 1
H32A H 0.0330 0.1711 -0.0170 0.174 Uiso 0.5 1 calc R U P B 1
H32B H 0.1174 0.1188 -0.0335 0.174 Uiso 0.5 1 calc R U P B 1
H32C H 0.0590 0.2060 -0.0505 0.174 Uiso 0.5 1 calc R U P B 1
C33 C 0.1265(15) 0.5933(12) -0.0170(4) 0.081(3) Uani 0.5 1 d D U P B 1
H33A H 0.0701 0.5891 -0.0340 0.098 Uiso 0.5 1 calc R U P B 1
H33B H 0.1234 0.6552 -0.0067 0.098 Uiso 0.5 1 calc R U P B 1
C34 C 0.2230(14) 0.5840(11) -0.0306(3) 0.066(3) Uani 0.5 1 d D U P B 1
H34A H 0.2216 0.5267 -0.0436 0.080 Uiso 0.5 1 calc R U P B 1
H34B H 0.2785 0.5781 -0.0133 0.080 Uiso 0.5 1 calc R U P B 1
C35 C 0.240(2) 0.6688(15) -0.0504(7) 0.119(5) Uani 0.5 1 d D U P B 1
H35A H 0.1682 0.6842 -0.0555 0.142 Uiso 0.5 1 calc R U P B 1
H35B H 0.2546 0.6324 -0.0689 0.142 Uiso 0.5 1 calc R U P B 1
C36 C 0.277(3) 0.763(2) -0.0620(10) 0.197(9) Uani 0.5 1 d D U P B 1
H36A H 0.2457 0.7749 -0.0835 0.296 Uiso 0.5 1 calc R U P B 1
H36B H 0.2608 0.8132 -0.0481 0.296 Uiso 0.5 1 calc R U P B 1
H36C H 0.3499 0.7598 -0.0619 0.296 Uiso 0.5 1 calc R U P B 1
C37 C 0.1498(5) 0.3782(5) 0.22860(14) 0.0311(13) Uani 1 1 d . U . . .
C38 C 0.1119(6) 0.2232(5) 0.24878(17) 0.0447(16) Uani 1 1 d . U . . .
H38A H 0.1004 0.2002 0.2698 0.054 Uiso 1 1 calc R U . . .
H38B H 0.1799 0.2042 0.2451 0.054 Uiso 1 1 calc R U . . .
C39 C 0.0358(6) 0.1772(6) 0.2237(2) 0.0520(19) Uani 1 1 d . U . . .
H39A H 0.0569 0.1894 0.2028 0.062 Uiso 1 1 calc R U . . .
H39B H 0.0379 0.1086 0.2271 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0716(8) 0.2098(8) 0.2232(3) 0.076(3) Uani 1 1 d . U . . .
H40A H -0.0739 0.2783 0.2196 0.091 Uiso 1 1 calc R U . . .
H40B H -0.0925 0.1984 0.2443 0.091 Uiso 1 1 calc R U . . .
C41 C -0.1528(10) 0.1595(9) 0.1967(3) 0.093(4) Uani 1 1 d . U . . .
H41A H -0.1348 0.1723 0.1757 0.140 Uiso 1 1 calc R U . . .
H41B H -0.2194 0.1845 0.1983 0.140 Uiso 1 1 calc R U . . .
H41C H -0.1526 0.0916 0.2003 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0474(6) 0.3647(6) 0.27255(17) 0.0465(18) Uani 1 1 d . U . . .
H42A H -0.0062 0.3205 0.2763 0.056 Uiso 1 1 calc R U . . .
H42B H 0.0160 0.4244 0.2648 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1141(7) 0.3822(6) 0.30318(18) 0.053(2) Uani 1 1 d . U . . .
H43A H 0.1648 0.4298 0.2996 0.063 Uiso 1 1 calc R U . . .
H43B H 0.1495 0.3235 0.3099 0.063 Uiso 1 1 calc R U . . .
C44 C 0.0552(8) 0.4159(7) 0.3293(2) 0.070(3) Uani 1 1 d . U . . .
H44A H -0.0012 0.3729 0.3311 0.084 Uiso 1 1 calc R U . . .
H44B H 0.0279 0.4792 0.3241 0.084 Uiso 1 1 calc R U . . .
C45 C 0.1236(9) 0.4190(10) 0.3608(2) 0.101(4) Uani 1 1 d D U . . .
H45A H 0.1487 0.3559 0.3662 0.152 Uiso 1 1 calc R U . . .
H45B H 0.0858 0.4420 0.3774 0.152 Uiso 1 1 calc R U . . .
H45C H 0.1798 0.4611 0.3589 0.152 Uiso 1 1 calc R U . . .
C46 C -0.1170(4) 0.6098(5) 0.13137(14) 0.0265(12) Uani 1 1 d . U . . .
C47 C -0.2533(4) 0.5999(5) 0.16390(15) 0.0331(14) Uani 1 1 d . U . . .
H47A H -0.3222 0.6245 0.1606 0.040 Uiso 1 1 calc R U . . .
H47B H -0.2126 0.6427 0.1784 0.040 Uiso 1 1 calc R U . . .
C48 C -0.2533(6) 0.5013(6) 0.17854(17) 0.0441(17) Uani 1 1 d . U . . .
H48A H -0.2957 0.4592 0.1642 0.053 Uiso 1 1 calc R U . . .
H48B H -0.1847 0.4759 0.1810 0.053 Uiso 1 1 calc R U . . .
C49 C -0.2912(7) 0.5029(7) 0.20989(19) 0.054(2) Uani 1 1 d . U . . .
H49A H -0.2476 0.5439 0.2243 0.064 Uiso 1 1 calc R U . . .
H49B H -0.3590 0.5302 0.2074 0.064 Uiso 1 1 calc R U . . .
C50 C -0.2946(8) 0.4079(7) 0.2243(2) 0.072(3) Uani 1 1 d . U . . .
H50A H -0.3304 0.3647 0.2091 0.109 Uiso 1 1 calc R U . . .
H50B H -0.3290 0.4115 0.2431 0.109 Uiso 1 1 calc R U . . .
H50C H -0.2265 0.3850 0.2302 0.109 Uiso 1 1 calc R U . . .
C51 C -0.2839(5) 0.5688(5) 0.10616(15) 0.0349(14) Uani 1 1 d . U . . .
H51A H -0.3422 0.5384 0.1138 0.042 Uiso 1 1 calc R U . . .
H51B H -0.2519 0.5221 0.0936 0.042 Uiso 1 1 calc R U . . .
C52 C -0.3197(5) 0.6509(6) 0.08515(16) 0.0418(16) Uani 1 1 d . U . . .
H52A H -0.2615 0.6792 0.0768 0.050 Uiso 1 1 calc R U . . .
H52B H -0.3650 0.6268 0.0670 0.050 Uiso 1 1 calc R U . . .
C53 C -0.3728(6) 0.7260(6) 0.10108(17) 0.0479(18) Uani 1 1 d . U . . .
H53A H -0.3264 0.7535 0.1184 0.058 Uiso 1 1 calc R U . . .
H53B H -0.4291 0.6976 0.1105 0.058 Uiso 1 1 calc R U . . .
C54 C -0.4121(9) 0.8031(9) 0.0787(2) 0.084(4) Uani 1 1 d . U . . .
H54A H -0.3562 0.8354 0.0708 0.126 Uiso 1 1 calc R U . . .
H54B H -0.4502 0.8480 0.0898 0.126 Uiso 1 1 calc R U . . .
H54C H -0.4555 0.7760 0.0610 0.126 Uiso 1 1 calc R U . . .
C20B C 0.5658(13) 0.2294(16) 0.1333(5) 0.073(3) Uani 0.5 1 d D U P C 2
H20C H 0.5931 0.1651 0.1327 0.088 Uiso 0.5 1 calc R U P C 2
H20D H 0.5791 0.2516 0.1553 0.088 Uiso 0.5 1 calc R U P C 2
C21B C 0.6223(14) 0.2916(18) 0.1131(6) 0.092(4) Uani 0.5 1 d D U P C 2
H21C H 0.6081 0.3577 0.1180 0.110 Uiso 0.5 1 calc R U P C 2
H21D H 0.5957 0.2808 0.0908 0.110 Uiso 0.5 1 calc R U P C 2
C22B C 0.7353(14) 0.279(2) 0.1163(7) 0.113(5) Uani 0.5 1 d D U P C 2
H22C H 0.7504 0.2573 0.1384 0.135 Uiso 0.5 1 calc R U P C 2
H22D H 0.7593 0.3445 0.1166 0.135 Uiso 0.5 1 calc R U P C 2
C23B C 0.814(2) 0.227(3) 0.0999(12) 0.232(13) Uani 0.5 1 d D U P C 2
H23D H 0.8807 0.2406 0.1109 0.348 Uiso 0.5 1 calc R U P C 2
H23E H 0.8018 0.1596 0.1003 0.348 Uiso 0.5 1 calc R U P C 2
H23F H 0.8109 0.2486 0.0781 0.348 Uiso 0.5 1 calc R U P C 2
C24B C 0.4320(15) 0.1394(15) 0.1067(4) 0.066(3) Uani 0.5 1 d D U P C 2
H24C H 0.3582 0.1386 0.1037 0.079 Uiso 0.5 1 calc R U P C 2
H24D H 0.4547 0.0832 0.1191 0.079 Uiso 0.5 1 calc R U P C 2
C25B C 0.4680(15) 0.1318(15) 0.0747(4) 0.073(3) Uani 0.5 1 d D U P C 2
H25C H 0.4543 0.0679 0.0663 0.087 Uiso 0.5 1 calc R U P C 2
H25D H 0.5409 0.1419 0.0770 0.087 Uiso 0.5 1 calc R U P C 2
C26B C 0.4176(18) 0.2029(17) 0.0517(4) 0.087(4) Uani 0.5 1 d D U P C 2
H26C H 0.4372 0.2672 0.0587 0.105 Uiso 0.5 1 calc R U P C 2
H26D H 0.3444 0.1974 0.0508 0.105 Uiso 0.5 1 calc R U P C 2
C27B C 0.449(2) 0.184(3) 0.0193(5) 0.113(6) Uani 0.5 1 d D U P C 2
H27D H 0.5170 0.2081 0.0186 0.170 Uiso 0.5 1 calc R U P C 2
H27E H 0.4034 0.2163 0.0032 0.170 Uiso 0.5 1 calc R U P C 2
H27F H 0.4478 0.1168 0.0151 0.170 Uiso 0.5 1 calc R U P C 2
C28B C 0.1633(10) 0.5171(14) 0.0406(3) 0.031(3) Uani 0.5 1 d . U P B 2
C29B C 0.2337(11) 0.3880(10) 0.0088(3) 0.052(2) Uani 0.5 1 d D U P B 2
H29C H 0.2930 0.3834 -0.0025 0.062 Uiso 0.5 1 calc R U P B 2
H29D H 0.2474 0.3533 0.0289 0.062 Uiso 0.5 1 calc R U P B 2
C30B C 0.1444(15) 0.3468(14) -0.0108(6) 0.055(3) Uani 0.5 1 d D U P B 2
H30C H 0.0876 0.3812 -0.0038 0.065 Uiso 0.5 1 calc R U P B 2
H30D H 0.1500 0.3706 -0.0322 0.065 Uiso 0.5 1 calc R U P B 2
C31B C 0.1051(17) 0.2494(12) -0.0165(6) 0.081(4) Uani 0.5 1 d D U P B 2
H31C H 0.0626 0.2461 -0.0370 0.098 Uiso 0.5 1 calc R U P B 2
H31D H 0.0643 0.2313 0.0003 0.098 Uiso 0.5 1 calc R U P B 2
C32B C 0.1923(18) 0.1843(19) -0.0163(8) 0.116(7) Uani 0.5 1 d D U P B 2
H32D H 0.2534 0.2169 -0.0077 0.174 Uiso 0.5 1 calc R U P B 2
H32E H 0.1982 0.1641 -0.0379 0.174 Uiso 0.5 1 calc R U P B 2
H32F H 0.1824 0.1294 -0.0033 0.174 Uiso 0.5 1 calc R U P B 2
C33B C 0.2122(14) 0.5583(14) -0.0116(4) 0.081(3) Uani 0.5 1 d D U P B 2
H33C H 0.1961 0.5279 -0.0324 0.098 Uiso 0.5 1 calc R U P B 2
H33D H 0.1663 0.6115 -0.0097 0.098 Uiso 0.5 1 calc R U P B 2
C34B C 0.3192(12) 0.5873(13) -0.0056(3) 0.066(3) Uani 0.5 1 d D U P B 2
H34C H 0.3382 0.5695 0.0166 0.080 Uiso 0.5 1 calc R U P B 2
H34D H 0.3153 0.6566 -0.0056 0.080 Uiso 0.5 1 calc R U P B 2
C35B C 0.4134(17) 0.569(2) -0.0203(6) 0.119(5) Uani 0.5 1 d D U P B 2
H35C H 0.4085 0.5936 -0.0420 0.142 Uiso 0.5 1 calc R U P B 2
H35D H 0.4289 0.5009 -0.0206 0.142 Uiso 0.5 1 calc R U P B 2
C36B C 0.4900(16) 0.622(3) 0.0017(10) 0.197(9) Uani 0.5 1 d D U P B 2
H36D H 0.5475 0.6369 -0.0093 0.296 Uiso 0.5 1 calc R U P B 2
H36E H 0.5117 0.5830 0.0201 0.296 Uiso 0.5 1 calc R U P B 2
H36F H 0.4603 0.6800 0.0084 0.296 Uiso 0.5 1 calc R U P B 2
Cu1 Cu 0.23335(6) 0.57320(6) 0.19855(2) 0.0372(2) Uani 1 1 d . . . . .
Cu2 Cu 0.31936(6) 0.70833(7) 0.15597(2) 0.03597(19) Uani 1 1 d . . . . .
Cu3 Cu 0.11864(6) 0.68213(6) 0.15077(2) 0.03282(18) Uani 1 1 d . . . . .
Cu4 Cu 0.34696(6) 0.42548(6) 0.19296(2) 0.03364(18) Uani 1 1 d . . . . .
Cu5 Cu 0.38843(6) 0.52245(6) 0.14336(2) 0.03542(19) Uani 1 1 d . . . . .
Cu6 Cu 0.26628(6) 0.62394(6) 0.09877(2) 0.03537(19) Uani 1 1 d . . . . .
Cu7 Cu 0.06544(6) 0.66493(6) 0.08991(2) 0.03387(19) Uani 1 1 d . . . . .
Cu8 Cu 0.04772(7) 0.50932(7) 0.17690(2) 0.0406(2) Uani 1 1 d . . . . .
Cu9 Cu 0.19029(6) 0.37671(7) 0.15358(2) 0.03552(19) Uani 1 1 d . . . . .
Cu10 Cu 0.06731(6) 0.48857(6) 0.10836(2) 0.03305(18) Uani 1 1 d . . . . .
Cu11 Cu 0.25401(6) 0.42710(7) 0.09693(2) 0.0404(2) Uani 1 1 d . . . . .
I1 I 0.22282(3) 0.76194(3) 0.20185(2) 0.03483(11) Uani 1 1 d . . . . .
I2 I 0.41522(3) 0.51355(3) 0.08160(2) 0.03330(11) Uani 1 1 d . . . . .
I3 I -0.00856(3) 0.35863(3) 0.14481(2) 0.03490(11) Uani 1 1 d . . . . .
N1 N 0.5232(4) 0.6823(4) 0.23049(12) 0.0307(11) Uani 1 1 d . U . . .
N2 N 0.2034(5) 0.9136(5) 0.08190(17) 0.0491(16) Uani 1 1 d . U . . .
N3 N 0.4685(13) 0.2613(13) 0.1144(4) 0.058(4) Uani 0.5 1 d D U P A 1
N4 N 0.1184(8) 0.5168(7) 0.0065(2) 0.035(2) Uani 0.5 1 d D U P B 1
N5 N 0.1055(5) 0.3253(4) 0.24834(13) 0.0383(13) Uani 1 1 d . U . . .
N6 N -0.2125(4) 0.5966(4) 0.13355(11) 0.0285(11) Uani 1 1 d . U . . .
N3B N 0.4662(12) 0.2249(12) 0.1254(3) 0.044(3) Uani 0.5 1 d . U P C 2
N4B N 0.2119(13) 0.4893(8) 0.0152(3) 0.061(3) Uani 0.5 1 d D U P B 2
S1 S 0.39384(12) 0.54385(12) 0.22612(3) 0.0305(3) Uani 1 1 d . . . . .
S2 S 0.47253(11) 0.64168(12) 0.17061(3) 0.0286(3) Uani 1 1 d . . . . .
S3 S 0.09615(12) 0.80488(13) 0.11408(4) 0.0352(4) Uani 1 1 d . . . . .
S4 S 0.31787(12) 0.77951(12) 0.10884(4) 0.0326(3) Uani 1 1 d . . . . .
S5 S 0.45707(12) 0.37641(13) 0.16138(4) 0.0341(4) Uani 1 1 d . . . . .
S6 S 0.27865(13) 0.28501(13) 0.12215(4) 0.0345(4) Uani 1 1 d . . . . .
S7 S 0.15843(12) 0.63742(13) 0.05100(4) 0.0330(4) Uani 1 1 d . . . . .
S8 S 0.11172(13) 0.43156(13) 0.06172(4) 0.0344(4) Uani 1 1 d . . . . .
S9 S 0.23035(12) 0.32392(12) 0.20571(3) 0.0299(3) Uani 1 1 d . . . . .
S10 S 0.12417(12) 0.49766(12) 0.22720(4) 0.0315(3) Uani 1 1 d . . . . .
S11 S -0.07416(11) 0.58708(12) 0.09544(3) 0.0289(3) Uani 1 1 d . . . . .
S12 S -0.03766(11) 0.64497(12) 0.16444(3) 0.0295(3) Uani 1 1 d . . . . .
S13 S 0.21114(11) 0.54246(11) 0.14247(3) 0.0261(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'
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
_geom_angle_publ_flag
N1 C1 S1 118.4(5) . . ?
N1 C1 S2 118.1(5) . . ?
S1 C1 S2 123.5(4) . . ?
N1 C2 C3 111.4(6) . . ?
C4 C3 C2 113.3(8) . . ?
C5 C4 C3 113.5(10) . . ?
N1 C6 C7 112.3(5) . . ?
C8 C7 C6 111.6(6) . . ?
C9 C8 C7 113.6(7) . . ?
N2 C10 S3 118.0(5) . . ?
N2 C10 S4 118.1(5) . . ?
S3 C10 S4 123.9(4) . . ?
N2 C11 C12 113.1(9) . . ?
C13 C12 C11 117.7(17) . . ?
C12 C13 C14 100.3(8) . . ?
N2 C15 C16 111.9(9) . . ?
C15 C16 C17 112.3(12) . . ?
C18 C17 C16 115.3(14) . . ?
N3 C19 S6 117.9(9) . . ?
N3B C19 S6 117.2(9) . . ?
N3 C19 S5 115.2(9) . . ?
N3B C19 S5 117.2(8) . . ?
S6 C19 S5 124.1(4) . . ?
C21 C20 N3 101.5(18) . . ?
C22 C21 C20 115.7(19) . . ?
C21 C22 C23 161(3) . . ?
N3 C24 C25 114.3(17) . . ?
C24 C25 C26 112.2(17) . . ?
C25 C26 C27 104.5(18) . . ?
N4 C28 S7 116.5(13) . . ?
N4 C28 S8 120.2(14) . . ?
S7 C28 S8 122.4(8) . . ?
N4 C29 C30 116.2(13) . . ?
C31 C30 C29 129.7(18) . . ?
C32 C31 C30 137(2) . . ?
C34 C33 N4 109.6(13) . . ?
C33 C34 C35 110.2(15) . . ?
C34 C35 C36 163(3) . . ?
N5 C37 S9 118.0(5) . . ?
N5 C37 S10 118.3(5) . . ?
S9 C37 S10 123.7(4) . . ?
N5 C38 C39 112.5(7) . . ?
C40 C39 C38 115.8(8) . . ?
C39 C40 C41 115.5(9) . . ?
N5 C42 C43 110.9(7) . . ?
C42 C43 C44 112.1(8) . . ?
C43 C44 C45 109.9(9) . . ?
N6 C46 S11 118.1(4) . . ?
N6 C46 S12 119.6(4) . . ?
S11 C46 S12 122.3(3) . . ?
N6 C47 C48 110.4(6) . . ?
C49 C48 C47 111.7(7) . . ?
C50 C49 C48 112.9(8) . . ?
N6 C51 C52 113.1(6) . . ?
C53 C52 C51 114.6(6) . . ?
C52 C53 C54 112.5(7) . . ?
N3B C20B C21B 116.3(18) . . ?
C20B C21B C22B 117(2) . . ?
C21B C22B C23B 139(3) . . ?
N3B C24B C25B 115.4(16) . . ?
C24B C25B C26B 111.8(16) . . ?
C25B C26B C27B 108.7(19) . . ?
N4B C28B S8 118.0(14) . . ?
N4B C28B S7 120.5(13) . . ?
S8 C28B S7 121.5(9) . . ?
C30B C29B N4B 108.4(14) . . ?
C31B C30B C29B 134.3(18) . . ?
C30B C31B C32B 108(2) . . ?
C34B C33B N4B 98.2(14) . . ?
C33B C34B C35B 136.6(17) . . ?
C34B C35B C36B 101.5(9) . . ?
S10 Cu1 S1 105.03(7) . . ?
S10 Cu1 S13 115.76(6) . . ?
S1 Cu1 S13 117.05(6) . . ?
S10 Cu1 Cu4 95.38(6) . . ?
S1 Cu1 Cu4 52.95(5) . . ?
S13 Cu1 Cu4 76.58(5) . . ?
S10 Cu1 I1 113.42(5) . . ?
S1 Cu1 I1 101.55(5) . . ?
S13 Cu1 I1 103.38(5) . . ?
Cu4 Cu1 I1 146.79(4) . . ?
S10 Cu1 Cu8 53.12(5) . . ?
S1 Cu1 Cu8 149.01(6) . . ?
S13 Cu1 Cu8 66.76(4) . . ?
Cu4 Cu1 Cu8 103.00(4) . . ?
I1 Cu1 Cu8 107.39(4) . . ?
S10 Cu1 Cu3 107.94(5) . . ?
S1 Cu1 Cu3 146.15(6) . . ?
S13 Cu1 Cu3 53.18(4) . . ?
Cu4 Cu1 Cu3 129.66(4) . . ?
I1 Cu1 Cu3 58.00(3) . . ?
Cu8 Cu1 Cu3 62.82(3) . . ?
S10 Cu1 Cu2 162.16(6) . . ?
S1 Cu1 Cu2 90.95(5) . . ?
S13 Cu1 Cu2 61.41(4) . . ?
Cu4 Cu1 Cu2 100.67(4) . . ?
I1 Cu1 Cu2 54.24(3) . . ?
Cu8 Cu1 Cu2 114.83(4) . . ?
Cu3 Cu1 Cu2 55.37(3) . . ?
S4 Cu2 S2 109.82(6) . . ?
S4 Cu2 I1 126.34(6) . . ?
S2 Cu2 I1 115.77(5) . . ?
S4 Cu2 Cu3 95.13(5) . . ?
S2 Cu2 Cu3 145.38(6) . . ?
I1 Cu2 Cu3 60.96(3) . . ?
S4 Cu2 Cu6 55.00(5) . . ?
S2 Cu2 Cu6 100.98(5) . . ?
I1 Cu2 Cu6 134.59(4) . . ?
Cu3 Cu2 Cu6 73.62(3) . . ?
S4 Cu2 S13 104.35(6) . . ?
S2 Cu2 S13 97.91(6) . . ?
I1 Cu2 S13 96.08(4) . . ?
Cu3 Cu2 S13 51.50(4) . . ?
Cu6 Cu2 S13 51.20(4) . . ?
S4 Cu2 Cu5 102.33(5) . . ?
S2 Cu2 Cu5 50.82(5) . . ?
I1 Cu2 Cu5 127.96(4) . . ?
Cu3 Cu2 Cu5 101.61(4) . . ?
Cu6 Cu2 Cu5 59.00(3) . . ?
S13 Cu2 Cu5 50.11(4) . . ?
S4 Cu2 Cu1 151.07(6) . . ?
S2 Cu2 Cu1 88.40(5) . . ?
I1 Cu2 Cu1 57.28(3) . . ?
Cu3 Cu2 Cu1 60.12(3) . . ?
Cu6 Cu2 Cu1 100.57(4) . . ?
S13 Cu2 Cu1 49.37(4) . . ?
Cu5 Cu2 Cu1 71.36(3) . . ?
S12 Cu3 S3 106.97(7) . . ?
S12 Cu3 S13 110.78(6) . . ?
S3 Cu3 S13 123.12(6) . . ?
S12 Cu3 Cu7 94.71(5) . . ?
S3 Cu3 Cu7 53.74(5) . . ?
S13 Cu3 Cu7 81.94(5) . . ?
S12 Cu3 I1 106.97(5) . . ?
S3 Cu3 I1 103.86(6) . . ?
S13 Cu3 I1 103.88(5) . . ?
Cu7 Cu3 I1 153.32(4) . . ?
S12 Cu3 Cu2 160.03(5) . . ?
S3 Cu3 Cu2 89.90(5) . . ?
S13 Cu3 Cu2 66.02(4) . . ?
Cu7 Cu3 Cu2 104.03(4) . . ?
I1 Cu3 Cu2 57.37(2) . . ?
S12 Cu3 Cu1 97.22(5) . . ?
S3 Cu3 Cu1 153.62(6) . . ?
S13 Cu3 Cu1 53.88(4) . . ?
Cu7 Cu3 Cu1 135.64(4) . . ?
I1 Cu3 Cu1 57.88(3) . . ?
Cu2 Cu3 Cu1 64.50(3) . . ?
S12 Cu3 Cu8 50.08(5) . . ?
S3 Cu3 Cu8 149.92(6) . . ?
S13 Cu3 Cu8 63.77(4) . . ?
Cu7 Cu3 Cu8 103.81(4) . . ?
I1 Cu3 Cu8 102.03(3) . . ?
Cu2 Cu3 Cu8 117.14(4) . . ?
Cu1 Cu3 Cu8 56.17(3) . . ?
S5 Cu4 S1 117.32(7) . . ?
S5 Cu4 S9 118.75(7) . . ?
S1 Cu4 S9 118.71(6) . . ?
S5 Cu4 Cu9 94.18(5) . . ?
S1 Cu4 Cu9 138.19(6) . . ?
S9 Cu4 Cu9 56.95(5) . . ?
S5 Cu4 Cu1 137.88(6) . . ?
S1 Cu4 Cu1 57.61(5) . . ?
S9 Cu4 Cu1 93.35(5) . . ?
Cu9 Cu4 Cu1 80.63(4) . . ?
S5 Cu4 Cu5 57.20(5) . . ?
S1 Cu4 Cu5 92.49(5) . . ?
S9 Cu4 Cu5 138.71(5) . . ?
Cu9 Cu4 Cu5 81.81(3) . . ?
Cu1 Cu4 Cu5 80.73(4) . . ?
S2 Cu5 S5 109.71(7) . . ?
S2 Cu5 S13 110.60(6) . . ?
S5 Cu5 S13 117.27(7) . . ?
S2 Cu5 Cu4 96.90(5) . . ?
S5 Cu5 Cu4 52.70(5) . . ?
S13 Cu5 Cu4 76.50(5) . . ?
S2 Cu5 I2 114.48(5) . . ?
S5 Cu5 I2 100.49(5) . . ?
S13 Cu5 I2 103.98(4) . . ?
Cu4 Cu5 I2 145.31(4) . . ?
S2 Cu5 Cu6 100.38(5) . . ?
S5 Cu5 Cu6 149.18(6) . . ?
S13 Cu5 Cu6 54.57(4) . . ?
Cu4 Cu5 Cu6 131.07(4) . . ?
I2 Cu5 Cu6 59.56(3) . . ?
S2 Cu5 Cu11 160.15(6) . . ?
S5 Cu5 Cu11 89.92(5) . . ?
S13 Cu5 Cu11 60.03(4) . . ?
Cu4 Cu5 Cu11 97.46(4) . . ?
I2 Cu5 Cu11 56.73(2) . . ?
Cu6 Cu5 Cu11 59.79(3) . . ?
S2 Cu5 Cu2 51.14(5) . . ?
S5 Cu5 Cu2 150.43(5) . . ?
S13 Cu5 Cu2 63.23(5) . . ?
Cu4 Cu5 Cu2 102.96(4) . . ?
I2 Cu5 Cu2 108.08(3) . . ?
Cu6 Cu5 Cu2 58.00(3) . . ?
Cu11 Cu5 Cu2 111.93(4) . . ?
S4 Cu6 S7 102.66(7) . . ?
S4 Cu6 S13 115.35(6) . . ?
S7 Cu6 S13 119.71(6) . . ?
S4 Cu6 I2 112.46(5) . . ?
S7 Cu6 I2 102.15(5) . . ?
S13 Cu6 I2 103.97(5) . . ?
S4 Cu6 Cu2 51.90(5) . . ?
S7 Cu6 Cu2 143.20(6) . . ?
S13 Cu6 Cu2 65.69(5) . . ?
I2 Cu6 Cu2 111.90(3) . . ?
S4 Cu6 Cu7 95.18(5) . . ?
S7 Cu6 Cu7 51.17(5) . . ?
S13 Cu6 Cu7 79.32(5) . . ?
I2 Cu6 Cu7 146.34(4) . . ?
Cu2 Cu6 Cu7 100.08(4) . . ?
S4 Cu6 Cu5 103.18(5) . . ?
S7 Cu6 Cu5 152.60(6) . . ?
S13 Cu6 Cu5 54.96(4) . . ?
I2 Cu6 Cu5 59.17(3) . . ?
Cu2 Cu6 Cu5 63.00(3) . . ?
Cu7 Cu6 Cu5 134.28(4) . . ?
S4 Cu6 Cu11 164.31(6) . . ?
S7 Cu6 Cu11 91.65(5) . . ?
S13 Cu6 Cu11 61.02(5) . . ?
I2 Cu6 Cu11 57.27(3) . . ?
Cu2 Cu6 Cu11 118.09(4) . . ?
Cu7 Cu6 Cu11 98.86(4) . . ?
Cu5 Cu6 Cu11 61.75(3) . . ?
S11 Cu7 S7 123.50(7) . . ?
S11 Cu7 S3 120.07(7) . . ?
S7 Cu7 S3 113.97(7) . . ?
S11 Cu7 Cu3 94.20(5) . . ?
S7 Cu7 Cu3 130.02(6) . . ?
S3 Cu7 Cu3 56.75(5) . . ?
S11 Cu7 Cu10 57.96(5) . . ?
S7 Cu7 Cu10 94.03(6) . . ?
S3 Cu7 Cu10 135.23(6) . . ?
Cu3 Cu7 Cu10 78.48(3) . . ?
S11 Cu7 Cu6 135.45(6) . . ?
S7 Cu7 Cu6 55.42(5) . . ?
S3 Cu7 Cu6 90.10(5) . . ?
Cu3 Cu7 Cu6 74.84(3) . . ?
Cu10 Cu7 Cu6 77.50(3) . . ?
S10 Cu8 S12 116.14(7) . . ?
S10 Cu8 I3 120.41(6) . . ?
S12 Cu8 I3 117.90(5) . . ?
S10 Cu8 Cu1 53.87(5) . . ?
S12 Cu8 Cu1 102.40(6) . . ?
I3 Cu8 Cu1 130.59(4) . . ?
S10 Cu8 Cu3 106.98(6) . . ?
S12 Cu8 Cu3 51.32(5) . . ?
I3 Cu8 Cu3 125.54(4) . . ?
Cu1 Cu8 Cu3 61.01(3) . . ?
S10 Cu8 Cu9 91.93(5) . . ?
S12 Cu8 Cu9 142.60(6) . . ?
I3 Cu8 Cu9 57.11(3) . . ?
Cu1 Cu8 Cu9 73.58(3) . . ?
Cu3 Cu8 Cu9 98.73(4) . . ?
S10 Cu8 Cu10 146.65(6) . . ?
S12 Cu8 Cu10 87.58(5) . . ?
I3 Cu8 Cu10 57.20(3) . . ?
Cu1 Cu8 Cu10 100.24(4) . . ?
Cu3 Cu8 Cu10 68.56(3) . . ?
Cu9 Cu8 Cu10 57.75(3) . . ?
S6 Cu9 S9 107.22(7) . . ?
S6 Cu9 S13 110.78(6) . . ?
S9 Cu9 S13 118.49(6) . . ?
S6 Cu9 Cu4 95.14(5) . . ?
S9 Cu9 Cu4 53.44(5) . . ?
S13 Cu9 Cu4 76.43(5) . . ?
S6 Cu9 I3 116.43(5) . . ?
S9 Cu9 I3 102.23(5) . . ?
S13 Cu9 I3 101.78(5) . . ?
Cu4 Cu9 I3 145.99(4) . . ?
S6 Cu9 Cu11 52.95(5) . . ?
S9 Cu9 Cu11 148.64(6) . . ?
S13 Cu9 Cu11 61.34(4) . . ?
Cu4 Cu9 Cu11 100.38(4) . . ?
I3 Cu9 Cu11 108.49(3) . . ?
S6 Cu9 Cu10 102.66(5) . . ?
S9 Cu9 Cu10 149.57(5) . . ?
S13 Cu9 Cu10 53.20(4) . . ?
Cu4 Cu9 Cu10 129.63(4) . . ?
I3 Cu9 Cu10 58.13(2) . . ?
Cu11 Cu9 Cu10 58.81(3) . . ?
S6 Cu9 Cu8 164.22(6) . . ?
S9 Cu9 Cu8 88.16(5) . . ?
S13 Cu9 Cu8 62.72(4) . . ?
Cu4 Cu9 Cu8 96.97(4) . . ?
I3 Cu9 Cu8 54.91(3) . . ?
Cu11 Cu9 Cu8 114.56(4) . . ?
Cu10 Cu9 Cu8 61.71(3) . . ?
S8 Cu10 S11 107.10(7) . . ?
S8 Cu10 S13 111.16(6) . . ?
S11 Cu10 S13 121.18(7) . . ?
S8 Cu10 Cu7 94.05(5) . . ?
S11 Cu10 Cu7 52.41(5) . . ?
S13 Cu10 Cu7 81.65(5) . . ?
S8 Cu10 I3 114.62(6) . . ?
S11 Cu10 I3 100.79(5) . . ?
S13 Cu10 I3 101.76(5) . . ?
Cu7 Cu10 I3 146.77(4) . . ?
S8 Cu10 Cu11 52.78(5) . . ?
S11 Cu10 Cu11 150.21(5) . . ?
S13 Cu10 Cu11 61.53(4) . . ?
Cu7 Cu10 Cu11 102.95(4) . . ?
I3 Cu10 Cu11 107.67(4) . . ?
S8 Cu10 Cu9 101.39(6) . . ?
S11 Cu10 Cu9 149.84(5) . . ?
S13 Cu10 Cu9 53.98(5) . . ?
Cu7 Cu10 Cu9 135.62(4) . . ?
I3 Cu10 Cu9 57.34(3) . . ?
Cu11 Cu10 Cu9 58.65(3) . . ?
S8 Cu10 Cu8 161.60(6) . . ?
S11 Cu10 Cu8 90.23(5) . . ?
S13 Cu10 Cu8 62.38(4) . . ?
Cu7 Cu10 Cu8 101.59(4) . . ?
I3 Cu10 Cu8 54.30(2) . . ?
Cu11 Cu10 Cu8 113.37(4) . . ?
Cu9 Cu10 Cu8 60.54(3) . . ?
S8 Cu11 S6 113.21(7) . . ?
S8 Cu11 I2 118.17(5) . . ?
S6 Cu11 I2 116.67(6) . . ?
S8 Cu11 S13 102.90(6) . . ?
S6 Cu11 S13 103.39(6) . . ?
I2 Cu11 S13 98.81(4) . . ?
S8 Cu11 Cu9 104.89(5) . . ?
S6 Cu11 Cu9 53.31(5) . . ?
I2 Cu11 Cu9 133.68(4) . . ?
S13 Cu11 Cu9 53.16(4) . . ?
S8 Cu11 Cu10 53.07(5) . . ?
S6 Cu11 Cu10 106.13(5) . . ?
I2 Cu11 Cu10 133.62(4) . . ?
S13 Cu11 Cu10 52.54(4) . . ?
Cu9 Cu11 Cu10 62.54(3) . . ?
S8 Cu11 Cu6 91.87(6) . . ?
S6 Cu11 Cu6 149.43(6) . . ?
I2 Cu11 Cu6 59.76(3) . . ?
S13 Cu11 Cu6 51.81(4) . . ?
Cu9 Cu11 Cu6 104.96(4) . . ?
Cu10 Cu11 Cu6 74.41(4) . . ?
S8 Cu11 Cu5 148.38(6) . . ?
S6 Cu11 Cu5 92.81(5) . . ?
I2 Cu11 Cu5 58.78(3) . . ?
S13 Cu11 Cu5 51.46(4) . . ?
Cu9 Cu11 Cu5 75.77(3) . . ?
Cu10 Cu11 Cu5 103.94(4) . . ?
Cu6 Cu11 Cu5 58.46(3) . . ?
Cu2 I1 Cu1 68.48(3) . . ?
Cu2 I1 Cu3 61.67(3) . . ?
Cu1 I1 Cu3 64.12(3) . . ?
Cu11 I2 Cu5 64.49(3) . . ?
Cu11 I2 Cu6 62.97(3) . . ?
Cu5 I2 Cu6 61.26(3) . . ?
Cu8 I3 Cu9 67.98(3) . . ?
Cu8 I3 Cu10 68.50(3) . . ?
Cu9 I3 Cu10 64.53(3) . . ?
C1 N1 C6 122.9(5) . . ?
C1 N1 C2 122.8(6) . . ?
C6 N1 C2 114.3(5) . . ?
C10 N2 C11 121.7(7) . . ?
C10 N2 C15 123.2(7) . . ?
C11 N2 C15 115.0(7) . . ?
C19 N3 C24 119.6(15) . . ?
C19 N3 C20 115.9(14) . . ?
C24 N3 C20 124.4(15) . . ?
C28 N4 C29 119.4(12) . . ?
C28 N4 C33 125.3(14) . . ?
C29 N4 C33 114.7(12) . . ?
C37 N5 C38 122.9(6) . . ?
C37 N5 C42 123.2(6) . . ?
C38 N5 C42 113.8(6) . . ?
C46 N6 C47 122.3(5) . . ?
C46 N6 C51 122.1(5) . . ?
C47 N6 C51 115.4(5) . . ?
C20B N3B C19 120.6(15) . . ?
C20B N3B C24B 113.9(16) . . ?
C19 N3B C24B 125.5(14) . . ?
C28B N4B C29B 122.4(13) . . ?
C28B N4B C33B 116.8(14) . . ?
C29B N4B C33B 117.9(13) . . ?
C1 S1 Cu4 113.8(2) . . ?
C1 S1 Cu1 103.3(2) . . ?
Cu4 S1 Cu1 69.44(5) . . ?
C1 S2 Cu5 109.6(2) . . ?
C1 S2 Cu2 100.6(2) . . ?
Cu5 S2 Cu2 78.04(5) . . ?
C10 S3 Cu7 101.4(2) . . ?
C10 S3 Cu3 113.0(2) . . ?
Cu7 S3 Cu3 69.51(6) . . ?
C10 S4 Cu2 108.8(2) . . ?
C10 S4 Cu6 100.4(2) . . ?
Cu2 S4 Cu6 73.10(6) . . ?
C19 S5 Cu4 112.0(3) . . ?
C19 S5 Cu5 104.3(3) . . ?
Cu4 S5 Cu5 70.10(6) . . ?
C19 S6 Cu11 97.7(3) . . ?
C19 S6 Cu9 110.2(2) . . ?
Cu11 S6 Cu9 73.74(6) . . ?
C28 S7 Cu7 105.1(5) . . ?
C28B S7 Cu7 113.5(5) . . ?
C28 S7 Cu6 110.6(5) . . ?
C28B S7 Cu6 95.8(5) . . ?
Cu7 S7 Cu6 73.41(5) . . ?
C28B S8 Cu11 90.2(4) . . ?
C28 S8 Cu11 107.2(4) . . ?
C28B S8 Cu10 111.9(6) . . ?
C28 S8 Cu10 107.2(5) . . ?
Cu11 S8 Cu10 74.15(5) . . ?
C37 S9 Cu4 110.9(2) . . ?
C37 S9 Cu9 107.8(2) . . ?
Cu4 S9 Cu9 69.61(5) . . ?
C37 S10 Cu8 99.8(2) . . ?
C37 S10 Cu1 109.8(2) . . ?
Cu8 S10 Cu1 73.00(6) . . ?
C46 S11 Cu7 112.3(2) . . ?
C46 S11 Cu10 104.4(2) . . ?
Cu7 S11 Cu10 69.63(5) . . ?
C46 S12 Cu8 100.9(2) . . ?
C46 S12 Cu3 110.4(2) . . ?
Cu8 S12 Cu3 78.61(6) . . ?
Cu6 S13 Cu3 86.06(6) . . ?
Cu6 S13 Cu5 70.47(5) . . ?
Cu3 S13 Cu5 129.13(7) . . ?
Cu6 S13 Cu10 89.24(6) . . ?
Cu3 S13 Cu10 87.59(6) . . ?
Cu5 S13 Cu10 134.35(7) . . ?
Cu6 S13 Cu1 132.31(7) . . ?
Cu3 S13 Cu1 72.94(5) . . ?
Cu5 S13 Cu1 90.22(6) . . ?
Cu10 S13 Cu1 130.59(7) . . ?
Cu6 S13 Cu9 132.66(7) . . ?
Cu3 S13 Cu9 134.53(7) . . ?
Cu5 S13 Cu9 91.19(6) . . ?
Cu10 S13 Cu9 72.82(5) . . ?
Cu1 S13 Cu9 89.14(6) . . ?
Cu6 S13 Cu11 67.18(5) . . ?
Cu3 S13 Cu11 141.56(7) . . ?
Cu5 S13 Cu11 68.51(5) . . ?
Cu10 S13 Cu11 65.94(4) . . ?
Cu1 S13 Cu11 145.49(7) . . ?
Cu9 S13 Cu11 65.50(5) . . ?
Cu6 S13 Cu2 63.11(4) . . ?
Cu3 S13 Cu2 62.48(4) . . ?
Cu5 S13 Cu2 66.65(4) . . ?
Cu10 S13 Cu2 139.09(7) . . ?
Cu1 S13 Cu2 69.22(5) . . ?
Cu9 S13 Cu2 148.08(7) . . ?
Cu11 S13 Cu2 121.06(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.322(8) . ?
C1 S1 1.730(7) . ?
C1 S2 1.743(6) . ?
C2 N1 1.485(8) . ?
C2 C3 1.519(12) . ?
C3 C4 1.518(11) . ?
C4 C5 1.490(16) . ?
C6 N1 1.467(9) . ?
C6 C7 1.528(10) . ?
C7 C8 1.509(10) . ?
C8 C9 1.505(11) . ?
C10 N2 1.328(9) . ?
C10 S3 1.729(7) . ?
C10 S4 1.735(7) . ?
C11 N2 1.473(10) . ?
C11 C12 1.517(17) . ?
C12 C13 1.514(10) . ?
C13 C14 1.535(10) . ?
C15 N2 1.491(11) . ?
C15 C16 1.529(16) . ?
C16 C17 1.532(15) . ?
C17 C18 1.44(2) . ?
C19 N3 1.357(17) . ?
C19 N3B 1.385(17) . ?
C19 S6 1.730(8) . ?
C19 S5 1.732(7) . ?
C20 C21 1.533(10) . ?
C20 N3 1.56(3) . ?
C21 C22 1.530(10) . ?
C22 C23 1.554(10) . ?
C24 N3 1.47(2) . ?
C24 C25 1.511(10) . ?
C25 C26 1.515(10) . ?
C26 C27 1.518(10) . ?
C28 N4 1.303(17) . ?
C28 S7 1.715(19) . ?
C28 S8 1.766(19) . ?
C29 N4 1.493(11) . ?
C29 C30 1.523(10) . ?
C30 C31 1.520(10) . ?
C31 C32 1.519(10) . ?
C33 C34 1.498(10) . ?
C33 N4 1.498(11) . ?
C34 C35 1.512(10) . ?
C35 C36 1.537(10) . ?
C37 N5 1.330(8) . ?
C37 S9 1.735(7) . ?
C37 S10 1.739(7) . ?
C38 N5 1.458(10) . ?
C38 C39 1.539(11) . ?
C39 C40 1.522(13) . ?
C40 C41 1.646(16) . ?
C42 N5 1.487(9) . ?
C42 C43 1.519(12) . ?
C43 C44 1.530(11) . ?
C44 C45 1.540(15) . ?
C46 N6 1.320(8) . ?
C46 S11 1.740(6) . ?
C46 S12 1.743(6) . ?
C47 N6 1.474(7) . ?
C47 C48 1.540(11) . ?
C48 C49 1.495(10) . ?
C49 C50 1.492(12) . ?
C51 N6 1.480(8) . ?
C51 C52 1.519(10) . ?
C52 C53 1.501(11) . ?
C53 C54 1.512(12) . ?
C20B N3B 1.35(2) . ?
C20B C21B 1.513(10) . ?
C21B C22B 1.528(10) . ?
C22B C23B 1.539(10) . ?
C24B N3B 1.50(2) . ?
C24B C25B 1.513(10) . ?
C25B C26B 1.515(10) . ?
C26B C27B 1.528(10) . ?
C28B N4B 1.395(19) . ?
C28B S8 1.719(18) . ?
C28B S7 1.78(2) . ?
C29B C30B 1.504(9) . ?
C29B N4B 1.505(11) . ?
C30B C31B 1.496(10) . ?
C31B C32B 1.502(10) . ?
C33B C34B 1.497(10) . ?
C33B N4B 1.514(11) . ?
C34B C35B 1.512(10) . ?
C35B C36B 1.516(10) . ?
Cu1 S10 2.3011(17) . ?
Cu1 S1 2.3775(17) . ?
Cu1 S13 2.4244(17) . ?
Cu1 Cu4 2.6363(12) . ?
Cu1 I1 2.7008(10) . ?
Cu1 Cu8 2.7246(12) . ?
Cu1 Cu3 2.8690(12) . ?
Cu1 Cu2 2.9865(12) . ?
Cu2 S4 2.2578(19) . ?
Cu2 S2 2.2958(17) . ?
Cu2 I1 2.6049(9) . ?
Cu2 Cu3 2.7226(11) . ?
Cu2 Cu6 2.7452(12) . ?
Cu2 S13 2.8050(18) . ?
Cu2 Cu5 2.8844(13) . ?
Cu3 S12 2.3235(17) . ?
Cu3 S3 2.3476(19) . ?
Cu3 S13 2.4024(18) . ?
Cu3 Cu7 2.6296(11) . ?
Cu3 I1 2.7043(9) . ?
Cu3 Cu8 2.9179(13) . ?
Cu4 S5 2.2438(17) . ?
Cu4 S1 2.2471(18) . ?
Cu4 S9 2.2579(18) . ?
Cu4 Cu9 2.6347(11) . ?
Cu4 Cu5 2.6524(12) . ?
Cu5 S2 2.2853(18) . ?
Cu5 S5 2.371(2) . ?
Cu5 S13 2.4106(17) . ?
Cu5 I2 2.7175(9) . ?
Cu5 Cu6 2.7747(12) . ?
Cu5 Cu11 2.8678(12) . ?
Cu6 S4 2.3503(19) . ?
Cu6 S7 2.3705(17) . ?
Cu6 S13 2.3988(17) . ?
Cu6 I2 2.7285(10) . ?
Cu6 Cu7 2.7592(12) . ?
Cu6 Cu11 2.8133(13) . ?
Cu7 S11 2.2284(17) . ?
Cu7 S7 2.2429(18) . ?
Cu7 S3 2.264(2) . ?
Cu7 Cu10 2.6363(12) . ?
Cu8 S10 2.2790(18) . ?
Cu8 S12 2.2828(19) . ?
Cu8 I3 2.6139(10) . ?
Cu8 Cu9 2.9613(13) . ?
Cu8 Cu10 2.9950(12) . ?
Cu9 S6 2.3128(18) . ?
Cu9 S9 2.3560(17) . ?
Cu9 S13 2.4352(19) . ?
Cu9 I3 2.6823(9) . ?
Cu9 Cu11 2.7688(12) . ?
Cu9 Cu10 2.8766(12) . ?
Cu10 S8 2.3045(17) . ?
Cu10 S11 2.3839(18) . ?
Cu10 S13 2.4109(17) . ?
Cu10 I3 2.7059(9) . ?
Cu10 Cu11 2.7733(12) . ?
Cu11 S8 2.2956(19) . ?
Cu11 S6 2.302(2) . ?
Cu11 I2 2.6569(10) . ?
Cu11 S13 2.6700(17) . ?
