#------------------------------------------------------------------------------
#$Date: 2023-05-06 01:56:39 +0300 (Sat, 06 May 2023) $
#$Revision: 283539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712963.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_7712963
loop_
_publ_author_name
'Penki, Venkata Sai Sashankh'
'Chang, Yu-Lun'
'Chen, Hsing-Yin'
'Chu, Yu-Ting'
'Kuo, Yu-Ting'
'Dorairaj, Dorothy Priyanka Priyanka'
'Sudewi, Sri'
'Ding, Shangwu'
'Hsu, Sodio C. N.'
_publ_section_title
;
 Denticity Governs on the Formation of β-Thioketiminato Tri-Copper(I) and
 Mono-Copper(I) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00474K
_journal_year                    2023
_chemical_formula_moiety         'C24 H29 Cu N2 S'
_chemical_formula_sum            'C24 H29 Cu N2 S'
_chemical_formula_weight         441.09
_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_date             2023-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.714(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.3921(2)
_cell_length_b                   72.7477(11)
_cell_length_c                   11.9258(3)
_cell_measurement_reflns_used    25796
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7090
_cell_measurement_theta_min      1.9940
_cell_volume                     6854.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.25   65.49    --   10.60  82.00-129.00  468
  2  ω    -46.00  78.00   0.25   65.49    --  -10.90  41.00  45.00  496
  3  ω    -79.00  31.00   0.25   65.49    --   10.60 -57.00 150.00  440
  4  ω    -13.00  94.00   0.25   65.49    --   10.60  77.00-150.00  428
  5  ω    -41.00  33.00   0.25   65.49    --  -10.90  57.00  60.00  296
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -93
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            63787
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0143P)²+22.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10714
_reflns_number_total             13864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           L2CuCNR
_cod_database_code               7712963
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10), C18(H18), C20(H20), C27(H27), C32(H32), C34(H34),
 C42(H42), C44(H44), C51(H51), C56(H56), C58(H58), C66(H66), C68(H68)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c),
 C14(H14a,H14b,H14c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c), C29(H29a,H29b,H29c), C36(H36a,H36b,H36c), C37(H37a,
 H37b,H37c), C38(H38a,H38b,H38c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c),
 C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C53(H53a,H53b,H53c), C60(H60a,H60b,
 H60c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C70(H70a,H70b,H70c), C71(H71a,
 H71b,H71c), C72(H72a,H72b,H72c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Cu1 Cu 0.14994(7) 0.12568(2) 0.33436(5) 0.02306(14) Uani 1 1 d . . . . .
S1 S -0.08478(16) 0.11109(2) 0.24405(12) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.2740(5) 0.10829(5) 0.4602(3) 0.0231(8) Uani 1 1 d . . . . .
N2 N 0.3250(5) 0.15954(5) 0.2915(3) 0.0251(9) Uani 1 1 d . . . . .
C1 C 0.3450(7) 0.07944(7) 0.5714(5) 0.0339(12) Uani 1 1 d . . . . .
H1A H 0.450151 0.077136 0.555174 0.051 Uiso 1 1 calc R U . . .
H1B H 0.288459 0.067729 0.573728 0.051 Uiso 1 1 calc R U . . .
H1C H 0.371041 0.085672 0.648418 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2299(6) 0.09144(6) 0.4745(4) 0.0263(11) Uani 1 1 d . . . . .
C3 C 0.0758(6) 0.08305(6) 0.4005(4) 0.0272(11) Uani 1 1 d . . . . .
H3 H 0.062960 0.070655 0.421063 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0556(6) 0.08938(6) 0.3068(4) 0.0271(11) Uani 1 1 d . . . . .
C5 C -0.1985(6) 0.07623(7) 0.2455(5) 0.0320(12) Uani 1 1 d . . . . .
H5A H -0.306423 0.081638 0.243318 0.048 Uiso 1 1 calc R U . . .
H5B H -0.180648 0.064604 0.289547 0.048 Uiso 1 1 calc R U . . .
H5C H -0.200736 0.073939 0.164002 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4330(6) 0.11538(6) 0.5366(4) 0.0234(10) Uani 1 1 d . . . . .
C7 C 0.4396(6) 0.12527(6) 0.6378(4) 0.0269(11) Uani 1 1 d . . . . .
C8 C 0.5957(7) 0.13296(7) 0.7053(5) 0.0352(13) Uani 1 1 d . . . . .
H8 H 0.602772 0.139887 0.774393 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7396(7) 0.13082(7) 0.6749(5) 0.0342(12) Uani 1 1 d . . . . .
C10 C 0.7274(6) 0.12105(7) 0.5738(4) 0.0320(12) Uani 1 1 d . . . . .
H10 H 0.825678 0.119486 0.552234 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5758(6) 0.11341(6) 0.5024(4) 0.0258(11) Uani 1 1 d . . . . .
C12 C 0.2859(7) 0.12777(7) 0.6730(5) 0.0385(13) Uani 1 1 d . . . . .
H12A H 0.193046 0.132624 0.605281 0.058 Uiso 1 1 calc R U . . .
H12B H 0.311452 0.136412 0.739787 0.058 Uiso 1 1 calc R U . . .
H12C H 0.252664 0.115894 0.697103 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9070(7) 0.13889(8) 0.7534(5) 0.0501(16) Uani 1 1 d . . . . .
H13A H 0.976764 0.129172 0.803215 0.075 Uiso 1 1 calc R U . . .
H13B H 0.885805 0.148468 0.804471 0.075 Uiso 1 1 calc R U . . .
H13C H 0.966559 0.144247 0.703297 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5643(7) 0.10350(7) 0.3896(5) 0.0346(12) Uani 1 1 d . . . . .
H14A H 0.536387 0.090560 0.396279 0.052 Uiso 1 1 calc R U . . .
H14B H 0.673209 0.104323 0.376375 0.052 Uiso 1 1 calc R U . . .
H14C H 0.475869 0.109149 0.322400 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2525(6) 0.14697(6) 0.3094(4) 0.0265(11) Uani 1 1 d . . . . .
C16 C 0.4182(6) 0.17458(6) 0.2712(4) 0.0224(10) Uani 1 1 d . . . . .
C17 C 0.3324(6) 0.19071(6) 0.2267(4) 0.0258(11) Uani 1 1 d . . . . .
C18 C 0.4271(6) 0.20513(6) 0.2054(4) 0.0283(11) Uani 1 1 d . . . . .
H18 H 0.372041 0.216364 0.174451 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6002(6) 0.20355(6) 0.2283(4) 0.0260(11) Uani 1 1 d . . . . .
C20 C 0.6779(6) 0.18706(6) 0.2719(4) 0.0250(10) Uani 1 1 d . . . . .
H20 H 0.795921 0.185905 0.286413 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5915(6) 0.17205(6) 0.2957(4) 0.0238(10) Uani 1 1 d . . . . .
C22 C 0.1453(7) 0.19253(7) 0.2007(5) 0.0399(14) Uani 1 1 d . . . . .
H22A H 0.086695 0.182339 0.149591 0.060 Uiso 1 1 calc R U . . .
H22B H 0.105985 0.204218 0.159867 0.060 Uiso 1 1 calc R U . . .
H22C H 0.121135 0.192217 0.275479 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6995(7) 0.21963(6) 0.2059(5) 0.0353(13) Uani 1 1 d . . . . .
H23A H 0.820243 0.216533 0.233077 0.053 Uiso 1 1 calc R U . . .
H23B H 0.681797 0.230411 0.249504 0.053 Uiso 1 1 calc R U . . .
H23C H 0.660961 0.222374 0.120407 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6781(7) 0.15431(6) 0.3437(5) 0.0326(12) Uani 1 1 d . . . . .
H24A H 0.662336 0.151515 0.419687 0.049 Uiso 1 1 calc R U . . .
H24B H 0.799237 0.155391 0.356144 0.049 Uiso 1 1 calc R U . . .
H24C H 0.629294 0.144407 0.286753 0.049 Uiso 1 1 calc R U . . .
Cu2 Cu 0.80751(7) 0.28552(2) 0.38630(5) 0.02395(14) Uani 1 1 d . . . . .
S2 S 1.02296(16) 0.26733(2) 0.45005(11) 0.0271(3) Uani 1 1 d . . . . .
N3 N 0.7174(5) 0.28075(5) 0.2130(3) 0.0206(8) Uani 1 1 d . . . . .
N4 N 0.6128(5) 0.31546(5) 0.4541(3) 0.0278(9) Uani 1 1 d . . . . .
C25 C 0.7040(7) 0.26834(8) 0.0204(4) 0.0383(13) Uani 1 1 d . . . . .
H25A H 0.616196 0.277745 -0.009030 0.057 Uiso 1 1 calc R U . . .
H25B H 0.653416 0.256121 -0.000151 0.057 Uiso 1 1 calc R U . . .
H25C H 0.791265 0.270106 -0.016320 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7829(6) 0.26995(6) 0.1537(4) 0.0241(10) Uani 1 1 d . . . . .
C27 C 0.9297(6) 0.25864(6) 0.2081(4) 0.0249(10) Uani 1 1 d . . . . .
H27 H 0.962925 0.251527 0.152913 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0299(6) 0.25624(6) 0.3236(4) 0.0222(10) Uani 1 1 d . . . . .
C29 C 1.1667(7) 0.24179(7) 0.3503(5) 0.0340(12) Uani 1 1 d . . . . .
H29A H 1.141920 0.231999 0.398409 0.051 Uiso 1 1 calc R U . . .
H29B H 1.276188 0.247379 0.394306 0.051 Uiso 1 1 calc R U . . .
H29C H 1.170700 0.236608 0.275421 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5664(6) 0.29095(6) 0.1543(4) 0.0211(10) Uani 1 1 d . . . . .
C31 C 0.5800(6) 0.30893(6) 0.1188(4) 0.0267(11) Uani 1 1 d . . . . .
C32 C 0.4353(6) 0.31961(6) 0.0761(4) 0.0276(11) Uani 1 1 d . . . . .
H32 H 0.444783 0.331914 0.052440 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2758(6) 0.31277(7) 0.0668(4) 0.0286(11) Uani 1 1 d . . . . .
C34 C 0.2668(6) 0.29477(7) 0.1002(4) 0.0272(11) Uani 1 1 d . . . . .
H34 H 0.158892 0.289763 0.092005 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4093(6) 0.28356(6) 0.1457(4) 0.0256(10) Uani 1 1 d . . . . .
C36 C 0.7506(7) 0.31684(7) 0.1282(6) 0.0426(14) Uani 1 1 d . . . . .
H36A H 0.798756 0.309792 0.077317 0.064 Uiso 1 1 calc R U . . .
H36B H 0.826608 0.316153 0.211055 0.064 Uiso 1 1 calc R U . . .
H36C H 0.736977 0.329707 0.102337 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1205(7) 0.32473(7) 0.0253(5) 0.0390(13) Uani 1 1 d . . . . .
H37A H 0.023869 0.317424 -0.023540 0.059 Uiso 1 1 calc R U . . .
H37B H 0.140005 0.334927 -0.022209 0.059 Uiso 1 1 calc R U . . .
H37C H 0.096573 0.329618 0.094487 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3954(7) 0.26425(7) 0.1858(5) 0.0426(14) Uani 1 1 d . . . . .
H38A H 0.449470 0.255790 0.145602 0.064 Uiso 1 1 calc R U . . .
H38B H 0.275748 0.260969 0.165729 0.064 Uiso 1 1 calc R U . . .
H38C H 0.451922 0.263376 0.272134 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6928(6) 0.30364(7) 0.4349(4) 0.0290(11) Uani 1 1 d . . . . .
C40 C 0.5227(6) 0.33041(6) 0.4761(4) 0.0231(10) Uani 1 1 d . . . . .
C41 C 0.6086(6) 0.34645(6) 0.5223(4) 0.0262(11) Uani 1 1 d . . . . .
C42 C 0.5168(6) 0.36126(6) 0.5422(4) 0.0274(11) Uani 1 1 d . . . . .
H42 H 0.573620 0.372443 0.572384 0.033 Uiso 1 1 calc R U . . .
C43 C 0.3436(6) 0.35997(6) 0.5185(4) 0.0269(11) Uani 1 1 d . . . . .
C44 C 0.2619(6) 0.34345(6) 0.4737(4) 0.0254(10) Uani 1 1 d . . . . .
H44 H 0.143633 0.342462 0.458496 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3483(6) 0.32842(6) 0.4506(4) 0.0237(10) Uani 1 1 d . . . . .
C46 C 0.7976(7) 0.34781(8) 0.5518(5) 0.0414(14) Uani 1 1 d . . . . .
H46A H 0.829311 0.342395 0.487137 0.062 Uiso 1 1 calc R U . . .
H46B H 0.854598 0.341167 0.626069 0.062 Uiso 1 1 calc R U . . .
H46C H 0.831698 0.360761 0.561549 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2467(7) 0.37604(7) 0.5408(5) 0.0382(13) Uani 1 1 d . . . . .
H47A H 0.140913 0.371711 0.549505 0.057 Uiso 1 1 calc R U . . .
H47B H 0.221042 0.384596 0.473595 0.057 Uiso 1 1 calc R U . . .
H47C H 0.314881 0.382321 0.613981 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2572(7) 0.31099(7) 0.3980(5) 0.0355(12) Uani 1 1 d . . . . .
H48A H 0.138459 0.311886 0.392921 0.053 Uiso 1 1 calc R U . . .
H48B H 0.310624 0.300558 0.448787 0.053 Uiso 1 1 calc R U . . .
H48C H 0.263241 0.309176 0.318132 0.053 Uiso 1 1 calc R U . . .
Cu3 Cu 0.27038(8) 0.54006(2) 0.69047(6) 0.03101(16) Uani 1 1 d . . . . .
S3 S 0.39287(18) 0.55972(2) 0.60866(13) 0.0364(3) Uani 1 1 d . . . . .
N5 N 0.1233(5) 0.55484(5) 0.7510(4) 0.0298(10) Uani 1 1 d . . . . .
N6 N 0.2601(5) 0.49905(5) 0.6893(4) 0.0314(10) Uani 1 1 d . . . . .
C49 C -0.0237(8) 0.58251(7) 0.7824(6) 0.0486(16) Uani 1 1 d . . . . .
H49A H 0.011666 0.581157 0.869158 0.073 Uiso 1 1 calc R U . . .
H49B H -0.136601 0.577176 0.745812 0.073 Uiso 1 1 calc R U . . .
H49C H -0.026701 0.595584 0.761990 0.073 Uiso 1 1 calc R U . . .
C50 C 0.1017(7) 0.57259(7) 0.7363(4) 0.0324(12) Uani 1 1 d . . . . .
C51 C 0.1894(7) 0.58411(7) 0.6779(5) 0.0354(13) Uani 1 1 d . . . . .
H51 H 0.158213 0.596707 0.674250 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3085(7) 0.58037(7) 0.6271(4) 0.0303(11) Uani 1 1 d . . . . .
C53 C 0.3792(8) 0.59660(7) 0.5792(5) 0.0403(14) Uani 1 1 d . . . . .
H53A H 0.343156 0.608070 0.606453 0.060 Uiso 1 1 calc R U . . .
H53B H 0.337093 0.596256 0.491888 0.060 Uiso 1 1 calc R U . . .
H53C H 0.503134 0.595957 0.608148 0.060 Uiso 1 1 calc R U . . .
C54 C 0.0343(7) 0.54513(6) 0.8175(4) 0.0286(11) Uani 1 1 d . . . . .
C55 C 0.1149(7) 0.54311(6) 0.9402(5) 0.0330(12) Uani 1 1 d . . . . .
C56 C 0.0312(7) 0.53326(7) 1.0048(5) 0.0354(13) Uani 1 1 d . . . . .
H56 H 0.085364 0.531570 1.087975 0.043 Uiso 1 1 calc R U . . .
C57 C -0.1281(7) 0.52596(7) 0.9504(5) 0.0360(13) Uani 1 1 d . . . . .
C58 C -0.2013(7) 0.52783(7) 0.8284(5) 0.0342(12) Uani 1 1 d . . . . .
H58 H -0.309290 0.522505 0.789759 0.041 Uiso 1 1 calc R U . . .
C59 C -0.1216(7) 0.53728(7) 0.7602(4) 0.0303(11) Uani 1 1 d . . . . .
C60 C 0.2890(8) 0.55093(8) 1.0009(5) 0.0472(15) Uani 1 1 d . . . . .
H60A H 0.286025 0.564291 0.989810 0.071 Uiso 1 1 calc R U . . .
H60B H 0.368614 0.545491 0.966258 0.071 Uiso 1 1 calc R U . . .
H60C H 0.325599 0.548103 1.086206 0.071 Uiso 1 1 calc R U . . .
C61 C -0.2177(8) 0.51582(8) 1.0225(5) 0.0503(16) Uani 1 1 d . . . . .
H61A H -0.334247 0.513122 0.972104 0.076 Uiso 1 1 calc R U . . .
H61B H -0.218805 0.523478 1.089884 0.076 Uiso 1 1 calc R U . . .
H61C H -0.158039 0.504294 1.052425 0.076 Uiso 1 1 calc R U . . .
C62 C -0.2051(7) 0.53878(8) 0.6282(5) 0.0410(14) Uani 1 1 d . . . . .
H62A H -0.126849 0.534546 0.588449 0.062 Uiso 1 1 calc R U . . .
H62B H -0.235907 0.551616 0.606654 0.062 Uiso 1 1 calc R U . . .
H62C H -0.307342 0.531145 0.602881 0.062 Uiso 1 1 calc R U . . .
C63 C 0.2712(7) 0.51486(7) 0.6967(5) 0.0327(12) Uani 1 1 d . . . . .
C64 C 0.2412(6) 0.47999(6) 0.6738(4) 0.0262(11) Uani 1 1 d . . . . .
C65 C 0.3848(6) 0.46959(7) 0.6861(4) 0.0292(11) Uani 1 1 d . . . . .
C66 C 0.3634(7) 0.45084(7) 0.6695(5) 0.0335(12) Uani 1 1 d . . . . .
H66 H 0.459973 0.443363 0.679256 0.040 Uiso 1 1 calc R U . . .
C67 C 0.2058(7) 0.44259(7) 0.6392(4) 0.0342(12) Uani 1 1 d . . . . .
C68 C 0.0666(7) 0.45376(7) 0.6274(4) 0.0344(12) Uani 1 1 d . . . . .
H68 H -0.042166 0.448259 0.606724 0.041 Uiso 1 1 calc R U . . .
C69 C 0.0804(7) 0.47254(7) 0.6444(4) 0.0305(11) Uani 1 1 d . . . . .
C70 C 0.5553(7) 0.47867(8) 0.7132(6) 0.0482(15) Uani 1 1 d . . . . .
H70A H 0.589121 0.484269 0.792543 0.072 Uiso 1 1 calc R U . . .
H70B H 0.548265 0.488191 0.653607 0.072 Uiso 1 1 calc R U . . .
H70C H 0.639320 0.469440 0.711084 0.072 Uiso 1 1 calc R U . . .
C71 C 0.1872(8) 0.42236(7) 0.6163(5) 0.0485(15) Uani 1 1 d . . . . .
H71A H 0.187472 0.416012 0.688827 0.073 Uiso 1 1 calc R U . . .
H71B H 0.281622 0.417896 0.592916 0.073 Uiso 1 1 calc R U . . .
H71C H 0.080183 0.419916 0.552056 0.073 Uiso 1 1 calc R U . . .
C72 C -0.0719(7) 0.48459(8) 0.6284(5) 0.0455(15) Uani 1 1 d . . . . .
H72A H -0.067727 0.489497 0.705857 0.068 Uiso 1 1 calc R U . . .
H72B H -0.175329 0.477325 0.594215 0.068 Uiso 1 1 calc R U . . .
H72C H -0.071573 0.494778 0.574701 0.068 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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 S1 102.79(12) . . ?
C15 Cu1 S1 136.35(15) . . ?
C15 Cu1 N1 120.44(19) . . ?
C4 S1 Cu1 104.99(18) . . ?
C2 N1 Cu1 126.9(3) . . ?
C2 N1 C6 119.8(4) . . ?
C6 N1 Cu1 113.1(3) . . ?
C15 N2 C16 178.2(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.4(4) . . ?
N1 C2 C3 123.7(4) . . ?
C3 C2 C1 115.9(4) . . ?
C2 C3 H3 113.8 . . ?
C4 C3 C2 132.5(4) . . ?
C4 C3 H3 113.8 . . ?
C3 C4 S1 128.5(4) . . ?
C3 C4 C5 118.3(4) . . ?
C5 C4 S1 113.2(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.6(4) . . ?
C7 C6 C11 121.3(4) . . ?
C11 C6 N1 118.9(4) . . ?
C6 C7 C8 117.5(5) . . ?
C6 C7 C12 121.4(4) . . ?
C8 C7 C12 121.1(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.3(5) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C13 120.2(5) . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 C13 121.4(5) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C14 120.6(4) . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 C14 120.8(5) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 Cu1 175.1(4) . . ?
C17 C16 N2 118.4(4) . . ?
C17 C16 C21 124.2(4) . . ?
C21 C16 N2 117.4(4) . . ?
C16 C17 C18 117.0(4) . . ?
C16 C17 C22 121.8(4) . . ?
C18 C17 C22 121.2(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C23 120.2(4) . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 C23 121.4(5) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.1(5) . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C24 122.0(4) . . ?
C20 C21 C16 115.6(4) . . ?
C20 C21 C24 122.4(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 Cu2 S2 103.87(11) . . ?
C39 Cu2 S2 142.51(16) . . ?
C39 Cu2 N3 113.54(19) . . ?
C28 S2 Cu2 104.43(16) . . ?
C26 N3 Cu2 126.4(3) . . ?
C26 N3 C30 121.1(4) . . ?
C30 N3 Cu2 112.5(3) . . ?
C39 N4 C40 176.8(5) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N3 C26 C25 120.4(4) . . ?
N3 C26 C27 123.8(4) . . ?
C27 C26 C25 115.8(4) . . ?
C26 C27 H27 113.9 . . ?
C28 C27 C26 132.2(4) . . ?
C28 C27 H27 113.9 . . ?
C27 C28 S2 129.2(4) . . ?
C27 C28 C29 118.0(4) . . ?
C29 C28 S2 112.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 119.1(4) . . ?
C31 C30 C35 120.8(4) . . ?
C35 C30 N3 119.7(4) . . ?
C30 C31 C36 120.5(4) . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 C36 120.3(4) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C37 121.3(5) . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C37 121.3(5) . . ?
C33 C34 H34 118.5 . . ?
C33 C34 C35 122.9(5) . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C34 117.9(4) . . ?
C30 C35 C38 120.7(4) . . ?
C34 C35 C38 121.4(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 Cu2 173.4(4) . . ?
N4 C40 C45 118.1(4) . . ?
C41 C40 N4 119.2(4) . . ?
C41 C40 C45 122.7(4) . . ?
C40 C41 C42 118.5(5) . . ?
C40 C41 C46 120.9(4) . . ?
C42 C41 C46 120.6(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.8(4) . . ?
C42 C43 C47 120.3(5) . . ?
C44 C43 C47 120.9(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(5) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C48 121.7(4) . . ?
C44 C45 C40 116.9(4) . . ?
C44 C45 C48 121.4(5) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 Cu3 S3 104.90(12) . . ?
C63 Cu3 S3 132.80(17) . . ?
C63 Cu3 N5 122.0(2) . . ?
C52 S3 Cu3 103.98(19) . . ?
C50 N5 Cu3 124.9(3) . . ?
C50 N5 C54 118.8(4) . . ?
C54 N5 Cu3 116.3(3) . . ?
C63 N6 C64 176.9(5) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N5 C50 C49 120.1(5) . . ?
N5 C50 C51 124.6(5) . . ?
C51 C50 C49 115.3(4) . . ?
C50 C51 H51 113.9 . . ?
C52 C51 C50 132.2(5) . . ?
C52 C51 H51 113.9 . . ?
C51 C52 S3 129.3(4) . . ?
C51 C52 C53 116.9(5) . . ?
C53 C52 S3 113.8(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N5 118.0(5) . . ?
C59 C54 N5 120.7(4) . . ?
C59 C54 C55 121.3(5) . . ?
C54 C55 C56 118.2(5) . . ?
C54 C55 C60 120.8(5) . . ?
C56 C55 C60 120.9(5) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(5) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 118.2(5) . . ?
C56 C57 C61 120.6(5) . . ?
C58 C57 C61 121.2(5) . . ?
C57 C58 H58 118.9 . . ?
C57 C58 C59 122.1(5) . . ?
C59 C58 H58 118.9 . . ?
C54 C59 C58 118.4(5) . . ?
C54 C59 C62 121.4(5) . . ?
C58 C59 C62 120.2(5) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 Cu3 173.2(5) . . ?
C65 C64 N6 118.1(4) . . ?
C69 C64 N6 118.5(4) . . ?
C69 C64 C65 123.4(4) . . ?
C64 C65 C70 120.7(4) . . ?
C66 C65 C64 117.2(5) . . ?
C66 C65 C70 122.0(5) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.1(5) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C68 118.0(5) . . ?
C66 C67 C71 120.4(5) . . ?
C68 C67 C71 121.6(5) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.5(5) . . ?
C69 C68 H68 118.7 . . ?
C64 C69 C72 121.1(5) . . ?
C68 C69 C64 116.8(5) . . ?
C68 C69 C72 122.1(5) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
Cu1 S1 2.1758(13) . ?
Cu1 N1 1.970(4) . ?
Cu1 C15 1.844(5) . ?
S1 C4 1.730(5) . ?
N1 C2 1.308(6) . ?
N1 C6 1.434(6) . ?
N2 C15 1.157(6) . ?
N2 C16 1.413(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(7) . ?
C2 C3 1.433(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(7) . ?
C4 C5 1.515(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(6) . ?
C6 C11 1.398(6) . ?
C7 C8 1.402(7) . ?
C7 C12 1.496(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(7) . ?
C9 C10 1.373(7) . ?
C9 C13 1.520(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 C14 1.500(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.385(6) . ?
C16 C21 1.396(7) . ?
C17 C18 1.390(6) . ?
C17 C22 1.500(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 C20 1.380(6) . ?
C19 C23 1.512(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(6) . ?
C21 C24 1.497(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cu2 S2 2.1611(13) . ?
Cu2 N3 1.977(4) . ?
Cu2 C39 1.837(5) . ?
S2 C28 1.729(5) . ?
N3 C26 1.297(6) . ?
N3 C30 1.431(6) . ?
N4 C39 1.161(6) . ?
N4 C40 1.398(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.507(6) . ?
C26 C27 1.441(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(6) . ?
C28 C29 1.509(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(6) . ?
C30 C35 1.395(6) . ?
C31 C32 1.386(7) . ?
C31 C36 1.511(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(7) . ?
C33 C34 1.378(7) . ?
C33 C37 1.505(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(7) . ?
C35 C38 1.501(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.384(6) . ?
C40 C45 1.399(7) . ?
C41 C42 1.391(6) . ?
C41 C46 1.507(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 C44 1.397(7) . ?
C43 C47 1.498(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(6) . ?
C45 C48 1.504(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cu3 S3 2.1750(15) . ?
Cu3 N5 1.950(4) . ?
Cu3 C63 1.835(5) . ?
S3 C52 1.706(5) . ?
N5 C50 1.307(6) . ?
N5 C54 1.445(6) . ?
N6 C63 1.155(6) . ?
N6 C64 1.401(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.523(7) . ?
C50 C51 1.441(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.359(7) . ?
C52 C53 1.518(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.397(7) . ?
C54 C59 1.379(7) . ?
C55 C56 1.402(7) . ?
C55 C60 1.506(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(8) . ?
C57 C58 1.381(7) . ?
C57 C61 1.512(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.396(7) . ?
C59 C62 1.496(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 C65 1.387(7) . ?
C64 C69 1.385(7) . ?
C65 C66 1.381(7) . ?
C65 C70 1.509(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(7) . ?
C67 C68 1.391(7) . ?
C67 C71 1.495(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(7) . ?
C69 C72 1.508(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C4 C3 6.4(5) . . . . ?
Cu1 S1 C4 C5 -173.3(3) . . . . ?
Cu1 N1 C2 C1 176.2(3) . . . . ?
Cu1 N1 C2 C3 -2.6(7) . . . . ?
Cu1 N1 C6 C7 89.3(4) . . . . ?
Cu1 N1 C6 C11 -85.6(4) . . . . ?
N1 C2 C3 C4 -1.3(9) . . . . ?
N1 C6 C7 C8 -175.8(4) . . . . ?
N1 C6 C7 C12 3.7(7) . . . . ?
N1 C6 C11 C10 177.0(4) . . . . ?
N1 C6 C11 C14 -2.0(6) . . . . ?
N2 C16 C17 C18 -178.7(4) . . . . ?
N2 C16 C17 C22 0.3(7) . . . . ?
N2 C16 C21 C20 178.6(4) . . . . ?
N2 C16 C21 C24 -1.1(6) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 N1 C6 C7 -94.3(5) . . . . ?
C2 N1 C6 C11 90.7(5) . . . . ?
C2 C3 C4 S1 -1.8(8) . . . . ?
C2 C3 C4 C5 177.9(5) . . . . ?
C6 N1 C2 C1 0.4(7) . . . . ?
C6 N1 C2 C3 -178.4(4) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C7 C6 C11 C10 2.2(7) . . . . ?
C7 C6 C11 C14 -176.9(4) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C7 C8 C9 C13 -178.0(5) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C6 -1.7(7) . . . . ?
C9 C10 C11 C14 177.4(5) . . . . ?
C11 C6 C7 C8 -1.0(7) . . . . ?
C11 C6 C7 C12 178.5(4) . . . . ?
C12 C7 C8 C9 179.8(5) . . . . ?
C13 C9 C10 C11 179.1(5) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C17 C16 C21 C20 -0.3(7) . . . . ?
C17 C16 C21 C24 -180.0(4) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C17 C18 C19 C23 -179.1(5) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C16 0.7(7) . . . . ?
C19 C20 C21 C24 -179.6(4) . . . . ?
C21 C16 C17 C18 0.1(7) . . . . ?
C21 C16 C17 C22 179.2(5) . . . . ?
C22 C17 C18 C19 -179.5(5) . . . . ?
C23 C19 C20 C21 178.9(4) . . . . ?
Cu2 S2 C28 C27 2.8(5) . . . . ?
Cu2 S2 C28 C29 -176.2(3) . . . . ?
Cu2 N3 C26 C25 -177.1(3) . . . . ?
Cu2 N3 C26 C27 4.0(6) . . . . ?
Cu2 N3 C30 C31 84.6(4) . . . . ?
Cu2 N3 C30 C35 -88.2(4) . . . . ?
N3 C26 C27 C28 0.3(8) . . . . ?
N3 C30 C31 C32 -171.8(4) . . . . ?
N3 C30 C31 C36 7.4(7) . . . . ?
N3 C30 C35 C34 172.7(4) . . . . ?
N3 C30 C35 C38 -6.4(7) . . . . ?
N4 C40 C41 C42 179.2(4) . . . . ?
N4 C40 C41 C46 -1.5(7) . . . . ?
N4 C40 C45 C44 179.7(4) . . . . ?
N4 C40 C45 C48 -1.6(7) . . . . ?
C25 C26 C27 C28 -178.6(5) . . . . ?
C26 N3 C30 C31 -94.6(5) . . . . ?
C26 N3 C30 C35 92.6(5) . . . . ?
C26 C27 C28 S2 -4.3(8) . . . . ?
C26 C27 C28 C29 174.6(5) . . . . ?
C30 N3 C26 C25 1.9(7) . . . . ?
C30 N3 C26 C27 -176.9(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C30 C35 C34 0.0(7) . . . . ?
C31 C30 C35 C38 -179.1(5) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C31 C32 C33 C37 177.3(5) . . . . ?
C32 C33 C34 C35 2.1(7) . . . . ?
C33 C34 C35 C30 -1.6(7) . . . . ?
C33 C34 C35 C38 177.5(5) . . . . ?
C35 C30 C31 C32 1.0(7) . . . . ?
C35 C30 C31 C36 -179.8(5) . . . . ?
C36 C31 C32 C33 -179.7(5) . . . . ?
C37 C33 C34 C35 -176.2(5) . . . . ?
C40 C41 C42 C43 1.2(7) . . . . ?
C41 C40 C45 C44 0.1(7) . . . . ?
C41 C40 C45 C48 178.7(4) . . . . ?
C41 C42 C43 C44 -0.2(7) . . . . ?
C41 C42 C43 C47 179.8(4) . . . . ?
C42 C43 C44 C45 -0.9(7) . . . . ?
C43 C44 C45 C40 1.0(7) . . . . ?
C43 C44 C45 C48 -177.7(4) . . . . ?
C45 C40 C41 C42 -1.2(7) . . . . ?
C45 C40 C41 C46 178.2(5) . . . . ?
C46 C41 C42 C43 -178.1(5) . . . . ?
C47 C43 C44 C45 179.1(4) . . . . ?
Cu3 S3 C52 C51 -1.4(5) . . . . ?
Cu3 S3 C52 C53 178.4(3) . . . . ?
Cu3 N5 C50 C49 176.9(4) . . . . ?
Cu3 N5 C50 C51 -3.1(8) . . . . ?
Cu3 N5 C54 C55 88.5(5) . . . . ?
Cu3 N5 C54 C59 -88.2(5) . . . . ?
N5 C50 C51 C52 -0.5(10) . . . . ?
N5 C54 C55 C56 -178.3(4) . . . . ?
N5 C54 C55 C60 0.3(7) . . . . ?
N5 C54 C59 C58 179.1(4) . . . . ?
N5 C54 C59 C62 -1.0(7) . . . . ?
N6 C64 C65 C66 -179.5(4) . . . . ?
N6 C64 C65 C70 -1.1(7) . . . . ?
N6 C64 C69 C68 178.6(4) . . . . ?
N6 C64 C69 C72 0.4(7) . . . . ?
C49 C50 C51 C52 179.6(6) . . . . ?
C50 N5 C54 C55 -91.0(6) . . . . ?
C50 N5 C54 C59 92.3(6) . . . . ?
C50 C51 C52 S3 3.1(9) . . . . ?
C50 C51 C52 C53 -176.8(6) . . . . ?
C54 N5 C50 C49 -3.7(8) . . . . ?
C54 N5 C50 C51 176.4(5) . . . . ?
C54 C55 C56 C57 -1.2(8) . . . . ?
C55 C54 C59 C58 2.6(7) . . . . ?
C55 C54 C59 C62 -177.5(5) . . . . ?
C55 C56 C57 C58 3.0(8) . . . . ?
C55 C56 C57 C61 -178.4(5) . . . . ?
C56 C57 C58 C59 -2.0(8) . . . . ?
C57 C58 C59 C54 -0.7(8) . . . . ?
C57 C58 C59 C62 179.4(5) . . . . ?
C59 C54 C55 C56 -1.7(7) . . . . ?
C59 C54 C55 C60 176.9(5) . . . . ?
C60 C55 C56 C57 -179.8(5) . . . . ?
C61 C57 C58 C59 179.4(5) . . . . ?
C64 C65 C66 C67 1.4(7) . . . . ?
C65 C64 C69 C68 0.2(7) . . . . ?
C65 C64 C69 C72 -178.0(5) . . . . ?
C65 C66 C67 C68 -1.0(8) . . . . ?
C65 C66 C67 C71 177.0(5) . . . . ?
C66 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C64 0.3(7) . . . . ?
C67 C68 C69 C72 178.5(5) . . . . ?
C69 C64 C65 C66 -1.0(7) . . . . ?
C69 C64 C65 C70 177.4(5) . . . . ?
C70 C65 C66 C67 -176.9(5) . . . . ?
C71 C67 C68 C69 -177.9(5) . . . . ?
