#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:45:52 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246057.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_7246057
loop_
_publ_author_name
'Ruduss, Armands'
'Belyakov, Sergey'
'Stucere, Kitija A.'
'Vembris, Aivars'
'Traskovskis, Kaspars'
_publ_section_title
;
 Light emission mechanism in dimers of carbene-metal-amide complexes.
;
_journal_issue                   4
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3220
_journal_page_last               3231
_journal_paper_doi               10.1039/d2cp05237g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '3(C29 H31 Cu N2 O2 S2), C12 H9 N O2 S'
_chemical_formula_sum            'C99 H102 Cu3 N7 O8 S7'
_chemical_formula_weight         1933.06
_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_Int_Tables_number      2
_atom_sites_solution_primary     heavy
_audit_creation_date             2022-02-24
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2022-09-25 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.4120(10)
_cell_angle_beta                 100.8830(10)
_cell_angle_gamma                110.8080(10)
_cell_formula_units_Z            2
_cell_length_a                   12.21430(10)
_cell_length_b                   14.32990(10)
_cell_length_c                   28.98270(10)
_cell_measurement_reflns_used    66945
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      80.1130
_cell_measurement_theta_min      3.2140
_cell_volume                     4599.03(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9807
_diffrn_measured_fraction_theta_max 0.9807
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  21.00   0.50    0.26    --  -49.73  98.00  74.00  200
  2  ω     12.00  76.00   0.50    0.26    --   49.73 -98.00 -32.00  128
  3  ω   -148.00-123.00   0.50    1.05    --  -90.00 -98.00 -32.00   50
  4  ω    -73.00 -48.00   0.50    1.05    --  -90.00  98.00  74.00   50
  5  ω     60.00 105.00   0.50    1.05    --  111.50 -98.00 -32.00   90
  6  ω    106.00 145.00   0.50    1.05    --  111.50  98.00  74.00   78
  7  ω   -119.00 -88.00   0.50    0.26    --  -49.73 -77.00 120.00   62
  8  ω   -122.00 -90.00   0.50    0.26    --  -49.73 -77.00  90.00   64
  9  ω   -118.00 -93.00   0.50    0.26    --  -49.73 -77.00  60.00   50
 10  ω    -43.00  24.00   0.50    0.26    --  -49.73  19.00   0.00  134
 11  ω    -24.00  13.00   0.50    0.26    --  -49.73  57.00  30.00   74
 12  ω   -121.00 -90.00   0.50    0.26    --  -49.73 -77.00  30.00   62
 13  ω    -61.00 -33.00   0.50    0.26    --  -49.73  57.00  30.00   56
 14  ω     -4.00  43.00   0.50    0.26    --   49.73 -38.00  30.00   94
 15  ω    -44.00 -19.00   0.50    1.05    --  -90.00  30.00-120.00   50
 16  ω   -153.00-111.00   0.50    1.05    --  -90.00 -77.00  60.00   84
 17  ω    -46.00 -20.00   0.50    1.05    --  -90.00  15.00 -90.00   52
 18  ω    -44.00 -19.00   0.50    1.05    --  -90.00  30.00-180.00   50
 19  ω     98.00 136.00   0.50    1.05    --  111.50 -85.00 152.40   76
 20  ω     47.00  73.00   0.50    1.05    --  111.50 -85.00 152.40   52
 21  ω     41.00  66.00   0.50    1.05    --  111.50 -77.00-180.00   50
 22  ω     99.00 125.00   0.50    1.05    --  111.50-144.00 105.36   52
 23  ω     63.00  89.00   0.50    1.05    --  111.50-144.00 105.36   52
 24  ω     41.00  66.00   0.50    1.05    --  111.50 -61.00   0.00   50
 25  ω     81.00 106.00   0.50    1.05    --  111.50 -97.00 149.25   50
 26  ω    109.00 178.00   0.50    1.05    --  111.50  30.00  30.00  138
 27  ω     43.00  92.00   0.50    1.05    --  111.50 -94.00  90.00   98
 28  ω    104.00 178.00   0.50    1.05    --  111.50  30.00-120.00  148
 29  ω     41.00  67.00   0.50    1.05    --  111.50 -61.00-180.00   52
 30  ω     47.00 102.00   0.50    1.05    --  111.50-100.00 -55.82  110
 31  ω     41.00  67.00   0.50    1.05    --  111.50 -94.00  60.00   52
 32  ω     41.00 107.00   0.50    1.05    --  111.50-108.00 120.29  132
 33  ω    118.00 177.00   0.50    1.05    --  111.50  45.00  60.00  118
 34  ω     44.00  74.00   0.50    1.05    --  111.50 -77.00-150.00   60
 35  ω     41.00  90.00   0.50    1.05    --  111.50 -77.00  30.00   98
 36  ω    102.00 175.00   0.50    1.05    --  111.50  45.00 120.00  146
 37  ω     72.00 106.00   0.50    1.05    --  111.50-100.00   2.51   68
 38  ω     43.00  68.00   0.50    1.05    --  111.50-100.00   2.51   50
 39  ω     42.00 107.00   0.50    1.05    --  111.50-103.00 -66.66  130
 40  ω     41.00  66.00   0.50    1.05    --  111.50 -61.00-120.00   50
 41  ω     41.00  84.00   0.50    1.05    --  111.50 -94.00-150.00   86
 42  ω    105.00 176.00   0.50    1.05    --  111.50  15.00 -30.00  142
 43  ω     43.00  68.00   0.50    1.05    --  111.50 -61.00  30.00   50
 44  ω     41.00  66.00   0.50    1.05    --  111.50 -61.00 -60.00   50
 45  ω    105.00 163.00   0.50    1.05    --  111.50  30.00 -90.00  116
 46  ω     71.00 106.00   0.50    1.05    --  111.50-102.00  40.76   70
 47  ω     61.00 116.00   0.50    1.05    --  111.50-133.00 133.43  110
 48  ω     46.00  71.00   0.50    1.05    --  111.50 -77.00-120.00   50
 49  ω     59.00 105.00   0.50    1.05    --  111.50 -98.00 173.09   92
 50  ω    119.00 171.00   0.50    1.05    --  111.50  15.00-150.00  104
 51  ω     61.00 101.00   0.50    1.05    --  111.50 -94.00 120.00   80
 52  ω     45.00  72.00   0.50    1.05    --  111.50-115.00  -0.43   54
 53  ω     75.00 109.00   0.50    1.05    --  111.50-115.00  -0.43   68
 54  ω    109.00 135.00   0.50    1.05    --  111.50  30.00  90.00   52
 55  ω    144.00 170.00   0.50    1.05    --  111.50  30.00  90.00   52
 56  ω     44.00  78.00   0.50    1.05    --  111.50 -94.00   0.00   68
 57  ω    130.00 156.00   0.50    1.05    --  111.50 125.00   0.00   52
 58  ω     74.00  99.00   0.50    1.05    --  111.50 -94.00  60.00   50
 59  ω     41.00  66.00   0.50    1.05    --  111.50 -77.00 -60.00   50
 60  ω     48.00  73.00   0.50    1.05    --  111.50 -77.00  60.00   50
 61  ω    104.00 139.00   0.50    1.05    --  111.50  45.00   0.00   70
 62  ω     43.00  70.00   0.50    1.05    --  111.50 -94.00-180.00   54
 63  ω     52.00  77.00   0.50    1.05    --  111.50 -94.00 -90.00   50
 64  ω     82.00 107.00   0.50    1.05    --  111.50-102.00 129.26   50
 65  ω     42.00  93.00   0.50    1.05    --  111.50-125.00  60.00  102
 66  ω    123.00 149.00   0.50    1.05    --  111.50  15.00-120.00   52
 67  ω     73.00  98.00   0.50    1.05    --  111.50 -94.00-120.00   50
 68  ω     43.00  68.00   0.50    1.05    --  111.50-125.00-180.00   50
 69  ω     63.00 111.00   0.50    1.05    --  111.50-125.00 -90.00   96
 70  ω     86.00 111.00   0.50    1.05    --  111.50-125.00-120.00   50
 71  ω    106.00 168.00   0.50    1.05    --  111.50  15.00-180.00  124
 72  ω     43.00  71.00   0.50    1.05    --  111.50 -97.00 149.25   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0499301000
_diffrn_orient_matrix_UB_12      0.0703921000
_diffrn_orient_matrix_UB_13      0.0483137000
_diffrn_orient_matrix_UB_21      0.0704418000
_diffrn_orient_matrix_UB_22      -0.0651180000
_diffrn_orient_matrix_UB_23      0.0185625000
_diffrn_orient_matrix_UB_31      0.1085592000
_diffrn_orient_matrix_UB_32      0.0660691000
_diffrn_orient_matrix_UB_33      -0.0180270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            92885
_diffrn_reflns_theta_full        80.5287
_diffrn_reflns_theta_max         80.53
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  0.87431
_exptl_absorpt_correction_T_min  0.76053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.3958
_exptl_crystal_description       'Block '
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.3618
_refine_diff_density_min         -0.4962
_refine_diff_density_rms         0.0567
_refine_ls_d_res_high            0.7816
_refine_ls_d_res_low             14.0545
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    166
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         19798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0354
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+2.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                18782
_reflns_number_total             19798
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cp05237g2.cif
_cod_data_source_block           PK14
_cod_depositor_comments
'Adding full bibliography for 7246057--7246058.cif.'
_cod_database_code               7246057
_chemical_oxdiff_formula         'C198 H204 Cu6 N14 O16 S14 '
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
010f8d4af4756da0a76a5595819ed0993a000406bc7
;
_diffrn_oxdiff_digest_hkl
;
01a21f8abd0335e5413373a08a1018a86117b6
;
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_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 Ternary CH refined with riding coordinates:
 C25(H25), C55(H55), C82(H82), C52(H52), C22(H22), C85(H85)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C39(H39), C50(H50), C18(H18), C19(H19), C78(H78), C99(H99),
 C66(H66), C1(H1), C38(H38), C9(H9), C69(H69), C98(H98), C94(H94), C49(H49),
 C64(H64), C67(H67), C68(H68), C48(H48), C96(H96), C31(H31), C80(H80), C61(H61),
  C2(H2), C3(H3), C97(H97), C6(H6), C91(H91), C37(H37), C62(H62), C79(H79),
 C63(H63), C34(H34), C4(H4), C5(H5), C8(H8), C32(H32), C92(H92), C33(H33),
 C93(H93), C7(H7)
2.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C58(H58a,H58b,H58c), C88(H88a,H88b,H88c), C59(H59a,H59b,
 H59c), C26(H26a,H26b,H26c), C89(H89a,H89b,H89c), C29(H29a,H29b,H29c), C23(H23a,
 H23b,H23c), C56(H56a,H56b,H56c), C54(H54a,H54b,H54c), C84(H84a,H84b,H84c),
 C83(H83a,H83b,H83c), C86(H86a,H86b,H86c), C57(H57a,H57b,H57c), C87(H87a,H87b,
 H87c), C53(H53a,H53b,H53c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.684
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cu1 Cu 1.172106(19) 1.021681(15) 0.475868(8) 0.02463(6) Uani 1.000000 .
Cu3 Cu 0.444229(18) 0.354048(16) 0.116282(8) 0.02540(6) Uani 1.000000 .
Cu2 Cu 0.554859(19) 0.323923(16) 0.265436(9) 0.02782(6) Uani 1.000000 .
S11 S 1.11937(3) 1.22305(3) 0.463199(13) 0.02727(8) Uani 1.000000 .
S35 S 0.74545(3) 0.07544(3) 0.249123(13) 0.02936(8) Uani 1.000000 .
S41 S 0.55518(3) 0.54648(3) 0.262742(14) 0.02895(8) Uani 1.000000 .
S71 S 0.46097(3) 0.13731(3) 0.124426(14) 0.02855(8) Uani 1.000000 .
S65 S 0.24543(3) 0.58738(3) 0.138104(15) 0.03212(8) Uani 1.000000 .
S5 S 1.07244(3) 0.66588(3) 0.421139(15) 0.03282(9) Uani 1.000000 .
S95 S -0.05582(3) 0.93462(3) 0.090830(14) 0.03135(8) Uani 1.000000 .
O3 O 0.76919(12) 0.09334(11) 0.20301(4) 0.0411(3) Uani 1.000000 .
O6 O -0.15151(11) 0.85151(10) 0.05865(5) 0.0420(3) Uani 1.000000 .
N43 N 0.38302(10) 0.41093(8) 0.27979(4) 0.0216(2) Uani 1.000000 .
N73 N 0.62786(10) 0.27823(9) 0.10745(4) 0.0221(2) Uani 1.000000 .
O5 O -0.06910(13) 1.03024(10) 0.09620(5) 0.0433(3) Uani 1.000000 .
N10 N 1.17417(11) 0.89399(9) 0.45761(4) 0.0238(2) Uani 1.000000 .
N13 N 1.25027(10) 1.21060(9) 0.53650(4) 0.0223(2) Uani 1.000000 .
O4 O 0.78290(13) -0.00094(11) 0.26907(5) 0.0457(3) Uani 1.000000 .
O1 O 0.94528(11) 0.64697(11) 0.40831(5) 0.0465(3) Uani 1.000000 .
O2 O 1.10514(13) 0.57940(9) 0.41332(6) 0.0493(3) Uani 1.000000 .
N40 N 0.62360(11) 0.22518(9) 0.26862(5) 0.0260(2) Uani 1.000000 .
N70 N 0.37211(11) 0.45035(9) 0.11048(5) 0.0253(2) Uani 1.000000 .
O91 O 0.22523(12) 0.55382(12) 0.18255(5) 0.0515(4) Uani 1.000000 .
O92 O 0.20309(13) 0.66643(11) 0.12532(7) 0.0571(4) Uani 1.000000 .
N100 N 0.09127(13) 0.81126(10) 0.11734(5) 0.0320(3) Uani 1.000000 .
H100 H 0.125(2) 0.7714(18) 0.1217(8) 0.042(6) Uiso 1.000000 .
C9A C 1.16707(12) 0.82887(11) 0.49082(5) 0.0232(3) Uani 1.000000 .
C99A C 0.03335(13) 0.83038(11) 0.15133(6) 0.0271(3) Uani 1.000000 .
C65A C 0.39710(13) 0.62552(11) 0.13890(5) 0.0257(3) Uani 1.000000 .
C46 C 0.30699(12) 0.31295(10) 0.28842(5) 0.0227(3) Uani 1.000000 .
C10A C 1.18017(13) 0.86259(11) 0.41239(5) 0.0244(3) Uani 1.000000 .
C39A C 0.55167(13) 0.12469(11) 0.25361(5) 0.0230(3) Uani 1.000000 .
C51 C 0.21683(13) 0.24723(11) 0.25060(6) 0.0257(3) Uani 1.000000 .
C69A C 0.44201(13) 0.55049(11) 0.12852(5) 0.0230(3) Uani 1.000000 .
C21 C 1.27027(13) 1.13268(11) 0.60846(5) 0.0256(3) Uani 1.000000 .
C44 C 0.35402(13) 0.49684(11) 0.28468(5) 0.0249(3) Uani 1.000000 .
C16 C 1.31825(12) 1.17051(10) 0.57055(5) 0.0232(3) Uani 1.000000 .
C75 C 0.58022(14) 0.11073(11) 0.11113(5) 0.0285(3) Uani 1.000000 .
C36 C 0.74460(13) 0.25257(11) 0.28886(5) 0.0261(3) Uani 1.000000 .
C95A C -0.02986(13) 0.89535(11) 0.14596(6) 0.0277(3) Uani 1.000000 .
C17 C 1.42800(13) 1.16976(11) 0.56281(5) 0.0263(3) Uani 1.000000 .
C5A C 1.13178(13) 0.72389(11) 0.47977(6) 0.0277(3) Uani 1.000000 .
C20 C 1.33609(14) 1.09132(12) 0.63958(5) 0.0291(3) Uani 1.000000 .
H20 H 1.30602(14) 1.06436(12) 0.66562(5) 0.0349(4) Uiso 1.000000 R
C45 C 0.44139(14) 0.57932(11) 0.27680(5) 0.0268(3) Uani 1.000000 .
C81 C 0.65987(14) 0.39292(11) 0.04882(5) 0.0273(3) Uani 1.000000 .
C72 C 0.52054(13) 0.26106(11) 0.11818(5) 0.0243(3) Uani 1.000000 .
C77 C 0.78585(13) 0.44834(11) 0.13029(5) 0.0257(3) Uani 1.000000 .
C4A C 1.14858(14) 0.76135(12) 0.39222(5) 0.0289(3) Uani 1.000000 .
C76 C 0.69409(12) 0.37579(11) 0.09538(5) 0.0235(3) Uani 1.000000 .
C74 C 0.66398(13) 0.19595(11) 0.10342(5) 0.0259(3) Uani 1.000000 .
C39 C 0.42497(13) 0.09508(11) 0.24525(6) 0.0281(3) Uani 1.000000 .
H39 H 0.39225(13) 0.14537(11) 0.24934(6) 0.0337(3) Uiso 1.000000 R
C47 C 0.32938(13) 0.28877(11) 0.33422(6) 0.0274(3) Uani 1.000000 .
C64A C 0.18504(13) 0.48464(12) 0.09278(6) 0.0268(3) Uani 1.000000 .
C12 C 1.18041(12) 1.15163(11) 0.49542(5) 0.0236(3) Uani 1.000000 .
C50 C 0.14721(13) 0.15265(11) 0.25995(6) 0.0302(3) Uani 1.000000 .
H50 H 0.08542(13) 0.10571(11) 0.23503(6) 0.0363(4) Uiso 1.000000 R
C14 C 1.25882(13) 1.31093(10) 0.54299(6) 0.0262(3) Uani 1.000000 .
C34A C 0.80899(13) 0.18841(12) 0.28766(5) 0.0286(3) Uani 1.000000 .
C18 C 1.49003(14) 1.12809(13) 0.59520(6) 0.0311(3) Uani 1.000000 .
H18 H 1.56483(14) 1.12643(13) 0.59127(6) 0.0373(4) Uiso 1.000000 R
C19 C 1.44466(14) 1.08920(13) 0.63288(6) 0.0316(3) Uani 1.000000 .
H19 H 1.48822(14) 1.06083(13) 0.65433(6) 0.0380(4) Uiso 1.000000 R
C78 C 0.84535(14) 0.54187(12) 0.11729(6) 0.0314(3) Uani 1.000000 .
H78 H 0.90838(14) 0.59308(12) 0.14019(6) 0.0377(4) Uiso 1.000000 R
C100 C 0.12883(14) 0.87595(12) 0.08541(6) 0.0307(3) Uani 1.000000 .
C70A C 0.25250(13) 0.42392(11) 0.08824(5) 0.0248(3) Uani 1.000000 .
C99 C 0.03897(14) 0.78736(12) 0.19303(6) 0.0308(3) Uani 1.000000 .
H99 H 0.07955(14) 0.74197(12) 0.19733(6) 0.0370(4) Uiso 1.000000 R
C94A C 0.07779(15) 0.94680(12) 0.07392(6) 0.0319(3) Uani 1.000000 .
C66 C 0.47179(15) 0.72754(12) 0.15268(6) 0.0323(3) Uani 1.000000 .
H66 H 0.43775(15) 0.77648(12) 0.15795(6) 0.0388(4) Uiso 1.000000 R
C1 C 1.22748(14) 0.93641(13) 0.38403(6) 0.0320(3) Uani 1.000000 .
H1 H 1.24774(14) 1.00569(13) 0.39561(6) 0.0384(4) Uiso 1.000000 R
C42 C 0.48809(13) 0.42274(11) 0.26822(5) 0.0250(3) Uani 1.000000 .
C15 C 1.19244(13) 1.33086(11) 0.50495(6) 0.0286(3) Uani 1.000000 .
C25 C 1.14971(14) 1.13134(13) 0.61581(6) 0.0301(3) Uani 1.000000 .
H25 H 1.11406(14) 1.16011(13) 0.58930(6) 0.0361(4) Uiso 1.000000 R
C35A C 0.59379(14) 0.04622(11) 0.24698(5) 0.0260(3) Uani 1.000000 .
C38 C 0.34804(15) -0.00429(13) 0.23138(6) 0.0334(3) Uani 1.000000 .
H38 H 0.26353(15) -0.02114(13) 0.22528(6) 0.0401(4) Uiso 1.000000 R
C9 C 1.20383(14) 0.86969(13) 0.53968(6) 0.0307(3) Uani 1.000000 .
H9 H 1.22681(14) 0.94033(13) 0.54881(6) 0.0369(4) Uiso 1.000000 R
C69 C 0.56863(13) 0.58387(11) 0.13521(6) 0.0275(3) Uani 1.000000 .
H69 H 0.60366(13) 0.53592(11) 0.12934(6) 0.0330(3) Uiso 1.000000 R
C55 C 0.19541(14) 0.27312(12) 0.20067(6) 0.0316(3) Uani 1.000000 .
H55 H 0.24662(14) 0.34574(12) 0.20178(6) 0.0379(4) Uiso 1.000000 R
C98 C -0.01425(14) 0.81060(13) 0.22795(6) 0.0343(3) Uani 1.000000 .
H98 H -0.01110(14) 0.77990(13) 0.25582(6) 0.0412(4) Uiso 1.000000 R
C82 C 0.81594(14) 0.43085(12) 0.18145(6) 0.0303(3) Uani 1.000000 .
H82 H 0.78226(14) 0.35640(12) 0.18193(6) 0.0364(4) Uiso 1.000000 R
C94 C 0.12283(16) 1.01693(14) 0.04445(6) 0.0383(4) Uani 1.000000 .
H94 H 0.09003(16) 1.06697(14) 0.03840(6) 0.0459(4) Uiso 1.000000 R
C49 C 0.16666(15) 0.12624(12) 0.30477(7) 0.0342(3) Uani 1.000000 .
H49 H 0.11822(15) 0.06169(12) 0.31038(7) 0.0411(4) Uiso 1.000000 R
C64 C 0.06837(14) 0.45968(14) 0.06511(6) 0.0346(3) Uani 1.000000 .
H64 H 0.02662(14) 0.50363(14) 0.06834(6) 0.0415(4) Uiso 1.000000 R
C67 C 0.59397(15) 0.75719(12) 0.15861(6) 0.0345(3) Uani 1.000000 .
H67 H 0.64514(15) 0.82633(12) 0.16841(6) 0.0414(4) Uiso 1.000000 R
C68 C 0.64232(14) 0.68409(12) 0.15002(6) 0.0322(3) Uani 1.000000 .
H68 H 0.72700(14) 0.70389(12) 0.15447(6) 0.0386(4) Uiso 1.000000 R
C48 C 0.25654(15) 0.19356(12) 0.34158(6) 0.0337(3) Uani 1.000000 .
H48 H 0.26881(15) 0.17469(12) 0.37228(6) 0.0405(4) Uiso 1.000000 R
C96 C -0.08038(13) 0.92064(12) 0.18195(6) 0.0312(3) Uani 1.000000 .
H96 H -0.12003(13) 0.96679(12) 0.17817(6) 0.0375(4) Uiso 1.000000 R
C52 C 0.43081(15) 0.35988(12) 0.37460(6) 0.0328(3) Uani 1.000000 .
H52 H 0.46999(15) 0.42415(12) 0.36251(6) 0.0393(4) Uiso 1.000000 R
C31 C 0.81041(16) 0.35044(13) 0.31490(6) 0.0356(3) Uani 1.000000 .
H31 H 0.77178(16) 0.39726(13) 0.31629(6) 0.0427(4) Uiso 1.000000 R
C80 C 0.72271(16) 0.48759(13) 0.03777(6) 0.0336(3) Uani 1.000000 .
H80 H 0.70234(16) 0.50158(13) 0.00648(6) 0.0404(4) Uiso 1.000000 R
C61 C 0.19262(14) 0.33238(12) 0.05590(6) 0.0311(3) Uani 1.000000 .
H61 H 0.23312(14) 0.28755(12) 0.05240(6) 0.0374(4) Uiso 1.000000 R
C28 C 1.33136(16) 1.38155(12) 0.58783(7) 0.0367(4) Uani 1.000000 .
H28a H 1.2819(4) 1.3745(8) 0.61131(19) 0.0551(5) Uiso 1.000000 GR
H28b H 1.4017(7) 1.3654(7) 0.6004(3) 0.0551(5) Uiso 1.000000 GR
H28c H 1.3581(11) 1.45120(15) 0.58126(12) 0.0551(5) Uiso 1.000000 GR
C2 C 1.24479(16) 0.90999(17) 0.34003(6) 0.0407(4) Uani 1.000000 .
H2 H 1.27632(16) 0.96128(17) 0.32182(6) 0.0489(5) Uiso 1.000000 R
C3 C 0.51508(16) -0.05529(12) 0.23434(6) 0.0336(3) Uani 1.000000 .
H3 H 0.54658(16) -0.10671(12) 0.23141(6) 0.0403(4) Uiso 1.000000 R
C97 C -0.07264(15) 0.87853(13) 0.22296(6) 0.0349(3) Uani 1.000000 .
H97 H -0.10669(15) 0.89551(13) 0.24767(6) 0.0419(4) Uiso 1.000000 R
C22 C 1.48018(14) 1.21283(13) 0.52186(6) 0.0329(3) Uani 1.000000 .
H22 H 1.41591(14) 1.22559(13) 0.49943(6) 0.0394(4) Uiso 1.000000 R
C6 C 1.13715(17) 0.66322(14) 0.51517(7) 0.0400(4) Uani 1.000000 .
H6 H 1.11457(17) 0.59247(14) 0.50655(7) 0.0480(5) Uiso 1.000000 R
C85 C 0.55970(16) 0.31294(13) 0.01121(6) 0.0344(3) Uani 1.000000 .
H85 H 0.52003(16) 0.25448(13) 0.02698(6) 0.0413(4) Uiso 1.000000 R
C91 C 0.22242(16) 0.87274(14) 0.06444(6) 0.0372(4) Uani 1.000000 .
H91 H 0.25784(16) 0.82461(14) 0.07126(6) 0.0447(4) Uiso 1.000000 R
C37 C 0.39280(16) -0.08091(12) 0.22616(6) 0.0370(4) Uani 1.000000 .
H37 H 0.33938(16) -0.14958(12) 0.21710(6) 0.0443(4) Uiso 1.000000 R
C62 C 0.07699(15) 0.30680(14) 0.02938(6) 0.0366(4) Uani 1.000000 .
H62 H 0.03912(15) 0.24453(14) 0.00819(6) 0.0440(4) Uiso 1.000000 R
C58 C 0.23816(15) 0.49082(13) 0.29621(7) 0.0375(4) Uani 1.000000 .
H58a H 0.1742(3) 0.4266(5) 0.2801(4) 0.0563(6) Uiso 1.000000 GR
H58b H 0.2463(4) 0.4949(11) 0.33067(9) 0.0563(6) Uiso 1.000000 GR
H58c H 0.2177(7) 0.5470(7) 0.2855(5) 0.0563(6) Uiso 1.000000 GR
C88 C 0.78301(15) 0.20923(14) 0.09277(7) 0.0366(4) Uani 1.000000 .
H88a H 0.7975(6) 0.1465(4) 0.0951(5) 0.0549(5) Uiso 1.000000 GR
H88b H 0.7830(5) 0.2254(11) 0.0605(2) 0.0549(5) Uiso 1.000000 GR
H88c H 0.8467(2) 0.2645(8) 0.1157(3) 0.0549(5) Uiso 1.000000 GR
C59 C 0.44424(18) 0.68480(12) 0.27822(7) 0.0391(4) Uani 1.000000 .
H59a H 0.5217(6) 0.7296(2) 0.2733(5) 0.0586(6) Uiso 1.000000 GR
H59b H 0.3789(9) 0.6858(2) 0.2530(4) 0.0586(6) Uiso 1.000000 GR
H59c H 0.4340(14) 0.7080(4) 0.3092(2) 0.0586(6) Uiso 1.000000 GR
C79 C 0.81383(16) 0.56107(13) 0.07152(6) 0.0351(3) Uani 1.000000 .
H79 H 0.85517(16) 0.62513(13) 0.06337(6) 0.0421(4) Uiso 1.000000 R
C63 C 0.01450(15) 0.37089(15) 0.03314(7) 0.0389(4) Uani 1.000000 .
H63 H -0.06417(15) 0.35353(15) 0.01391(7) 0.0467(4) Uiso 1.000000 R
C34 C 0.92902(15) 0.21780(16) 0.31292(6) 0.0400(4) Uani 1.000000 .
H34 H 0.96870(15) 0.17161(16) 0.31236(6) 0.0480(5) Uiso 1.000000 R
C26 C 1.06415(15) 1.02237(14) 0.61388(7) 0.0399(4) Uani 1.000000 .
H26a H 1.0965(7) 0.9936(4) 0.6402(3) 0.0599(6) Uiso 1.000000 GR
H26b H 0.9850(4) 1.02147(18) 0.6166(6) 0.0599(6) Uiso 1.000000 GR
H26c H 1.0561(11) 0.9823(3) 0.5836(2) 0.0599(6) Uiso 1.000000 GR
C4 C 1.21691(18) 0.80957(18) 0.32183(6) 0.0454(5) Uani 1.000000 .
H4 H 1.23140(18) 0.79251(18) 0.29184(6) 0.0544(6) Uiso 1.000000 R
C5 C 1.16810(16) 0.73504(16) 0.34766(6) 0.0399(4) Uani 1.000000 .
H5 H 1.14771(16) 0.66609(16) 0.33538(6) 0.0479(5) Uiso 1.000000 R
C89 C 0.58095(18) 0.00606(13) 0.10823(7) 0.0405(4) Uani 1.000000 .
H89a H 0.5423(13) -0.0303(4) 0.07580(15) 0.0607(6) Uiso 1.000000 GR
H89b H 0.66424(18) 0.01000(13) 0.1165(5) 0.0607(6) Uiso 1.000000 GR
H89c H 0.5368(12) -0.0299(4) 0.1305(4) 0.0607(6) Uiso 1.000000 GR
C29 C 1.17974(17) 1.42929(13) 0.49810(8) 0.0409(4) Uani 1.000000 .
H29a H 1.2576(4) 1.4794(3) 0.4965(6) 0.0613(6) Uiso 1.000000 GR
H29b H 1.1203(10) 1.4199(3) 0.4685(3) 0.0613(6) Uiso 1.000000 GR
H29c H 1.1530(14) 1.4530(6) 0.5249(3) 0.0613(6) Uiso 1.000000 GR
C23 C 1.51752(18) 1.13866(16) 0.49444(7) 0.0426(4) Uani 1.000000 .
H23a H 1.5811(10) 1.1253(10) 0.51560(17) 0.0639(6) Uiso 1.000000 GR
H23b H 1.4478(4) 1.0753(5) 0.4824(5) 0.0639(6) Uiso 1.000000 GR
H23c H 1.5476(14) 1.1677(5) 0.4676(3) 0.0639(6) Uiso 1.000000 GR
C8 C 1.20723(17) 0.80989(16) 0.57435(6) 0.0410(4) Uani 1.000000 .
H8 H 1.23178(17) 0.83963(16) 0.60691(6) 0.0492(5) Uiso 1.000000 R
C56 C 0.23315(18) 0.20858(16) 0.16746(7) 0.0426(4) Uani 1.000000 .
H56a H 0.1865(11) 0.13690(16) 0.1671(5) 0.0639(6) Uiso 1.000000 GR
H56b H 0.2181(14) 0.2249(9) 0.13523(14) 0.0639(6) Uiso 1.000000 GR
H56c H 0.3191(4) 0.2225(9) 0.1787(3) 0.0639(6) Uiso 1.000000 GR
C32 C 0.92977(17) 0.37990(16) 0.33845(7) 0.0461(5) Uani 1.000000 .
H32 H 0.97211(17) 0.44694(16) 0.35498(7) 0.0553(5) Uiso 1.000000 R
C92 C 0.26280(17) 0.93963(16) 0.03391(6) 0.0432(4) Uani 1.000000 .
H92 H 0.32446(17) 0.93557(16) 0.01915(6) 0.0518(5) Uiso 1.000000 R
C54 C 0.3843(2) 0.38586(17) 0.41713(7) 0.0505(5) Uani 1.000000 .
H54a H 0.3444(15) 0.3239(2) 0.4295(4) 0.0758(7) Uiso 1.000000 GR
H54b H 0.4519(3) 0.4326(11) 0.4421(3) 0.0758(7) Uiso 1.000000 GR
H54c H 0.3267(13) 0.4178(13) 0.40718(16) 0.0758(7) Uiso 1.000000 GR
C33 C 0.98874(16) 0.31291(18) 0.33830(7) 0.0485(5) Uani 1.000000 .
H33 H 1.06975(16) 0.33304(18) 0.35567(7) 0.0581(6) Uiso 1.000000 R
C84 C 0.95127(16) 0.47088(17) 0.20311(8) 0.0463(4) Uani 1.000000 .
H84a H 0.9839(3) 0.54491(17) 0.2075(6) 0.0695(7) Uiso 1.000000 GR
H84b H 0.96579(18) 0.4485(11) 0.2340(3) 0.0695(7) Uiso 1.000000 GR
H84c H 0.9909(3) 0.4449(11) 0.1818(3) 0.0695(7) Uiso 1.000000 GR
C93 C 0.21502(17) 1.01312(16) 0.02423(7) 0.0444(4) Uani 1.000000 .
H93 H 0.24567(17) 1.06001(16) 0.00395(7) 0.0533(5) Uiso 1.000000 R
C7 C 1.17500(19) 0.70589(17) 0.56227(7) 0.0465(5) Uani 1.000000 .
H7 H 1.17923(19) 0.66513(17) 0.58637(7) 0.0558(5) Uiso 1.000000 R
C83 C 0.75535(19) 0.48003(19) 0.21113(7) 0.0473(5) Uani 1.000000 .
H83a H 0.7737(13) 0.4684(11) 0.24409(15) 0.0710(7) Uiso 1.000000 GR
H83b H 0.7852(12) 0.5529(3) 0.2102(5) 0.0710(7) Uiso 1.000000 GR
H83c H 0.6680(2) 0.4506(9) 0.1982(4) 0.0710(7) Uiso 1.000000 GR
C86 C 0.46377(19) 0.35238(16) -0.01119(7) 0.0471(4) Uani 1.000000 .
H86a H 0.4341(11) 0.3788(12) 0.01393(8) 0.0707(7) Uiso 1.000000 GR
H86b H 0.4992(4) 0.4064(9) -0.0290(5) 0.0707(7) Uiso 1.000000 GR
H86c H 0.3968(7) 0.2971(3) -0.0328(5) 0.0707(7) Uiso 1.000000 GR
C57 C 0.06418(17) 0.25843(17) 0.18147(8) 0.0477(5) Uani 1.000000 .
H57a H 0.0565(3) 0.2862(12) 0.1517(3) 0.0716(7) Uiso 1.000000 GR
H57b H 0.0139(3) 0.18614(19) 0.1755(6) 0.0716(7) Uiso 1.000000 GR
H57c H 0.0378(5) 0.2935(11) 0.2049(3) 0.0716(7) Uiso 1.000000 GR
C87 C 0.6131(2) 0.27537(18) -0.02659(7) 0.0552(5) Uani 1.000000 .
H87a H 0.6558(15) 0.3322(3) -0.0415(5) 0.0827(8) Uiso 1.000000 GR
H87b H 0.6694(14) 0.2460(14) -0.01161(14) 0.0827(8) Uiso 1.000000 GR
H87c H 0.5482(3) 0.2239(11) -0.0508(4) 0.0827(8) Uiso 1.000000 GR
C53 C 0.52642(19) 0.31491(18) 0.38943(8) 0.0510(5) Uani 1.000000 .
H53a H 0.5929(8) 0.3631(6) 0.4143(5) 0.0765(7) Uiso 1.000000 GR
H53b H 0.4905(5) 0.2519(7) 0.4016(6) 0.0765(7) Uiso 1.000000 GR
H53c H 0.5570(12) 0.3010(13) 0.36181(17) 0.0765(7) Uiso 1.000000 GR
C27 C 1.16401(19) 1.19533(16) 0.66283(7) 0.0452(4) Uani 1.000000 .
H27a H 1.0847(2) 1.1916(10) 0.6668(3) 0.0678(6) Uiso 1.000000 GR
H27b H 1.2017(14) 1.1697(8) 0.68919(8) 0.0678(6) Uiso 1.000000 GR
H27c H 1.2148(13) 1.2658(3) 0.6627(2) 0.0678(6) Uiso 1.000000 GR
C24 C 1.58534(19) 1.31382(15) 0.54011(9) 0.0522(5) Uani 1.000000 .
H24a H 1.5567(4) 1.3623(4) 0.5545(6) 0.0784(8) Uiso 1.000000 GR
H24b H 1.6472(8) 1.3043(3) 0.5640(5) 0.0784(8) Uiso 1.000000 GR
H24c H 1.6196(11) 1.3397(7) 0.51355(14) 0.0784(8) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C12 Cu1 N10 176.44(6) . . ?
C72 Cu3 N70 175.82(6) . . ?
C42 Cu2 N40 174.83(6) . . ?
C15 S11 C12 94.17(7) . . ?
O4 S35 O3 115.22(8) . . ?
C34A S35 O3 109.02(8) . . ?
C34A S35 O4 110.94(8) . . ?
C35A S35 O3 109.98(7) . . ?
C35A S35 O4 109.93(8) . . ?
C35A S35 C34A 100.80(7) . . ?
C42 S41 C45 94.20(7) . . ?
C72 S71 C75 94.19(7) . . ?
O92 S65 O91 115.54(10) . . ?
C65A S65 O91 109.38(8) . . ?
C65A S65 O92 109.76(8) . . ?
C64A S65 O91 109.67(8) . . ?
C64A S65 O92 110.55(9) . . ?
C64A S65 C65A 100.94(7) . . ?
O2 S5 O1 116.24(9) . . ?
C5A S5 O1 109.76(8) . . ?
C5A S5 O2 109.76(8) . . ?
C4A S5 O1 109.04(8) . . ?
C4A S5 O2 110.35(8) . . ?
C4A S5 C5A 100.54(7) . . ?
O5 S95 O6 117.86(8) . . ?
C95A S95 O6 107.95(8) . . ?
C95A S95 O5 110.62(8) . . ?
C94A S95 O6 107.29(8) . . ?
C94A S95 O5 111.03(8) . . ?
C94A S95 C95A 100.66(7) . . ?
C44 N43 C46 122.75(11) . . ?
C42 N43 C46 120.00(11) . . ?
C42 N43 C44 117.21(12) . . ?
C76 N73 C72 119.59(11) . . ?
C74 N73 C72 117.24(12) . . ?
C74 N73 C76 122.78(12) . . ?
C9A N10 Cu1 118.33(10) . . ?
C10A N10 Cu1 122.35(10) . . ?
C10A N10 C9A 119.31(12) . . ?
C12 N13 C16 119.62(11) . . ?
C14 N13 C16 122.97(12) . . ?
C14 N13 C12 117.30(12) . . ?
C39A N40 Cu2 119.94(10) . . ?
C36 N40 Cu2 120.17(10) . . ?
C36 N40 C39A 119.75(12) . . ?
C69A N70 Cu3 118.65(9) . . ?
C70A N70 Cu3 122.03(10) . . ?
C70A N70 C69A 119.31(12) . . ?
C100 N100 C99A 123.45(13) . . ?
C5A C9A N10 124.72(13) . . ?
C9 C9A N10 118.90(13) . . ?
C9 C9A C5A 116.29(13) . . ?
C95A C99A N100 121.47(14) . . ?
C99 C99A N100 120.53(14) . . ?
C99 C99A C95A 117.97(14) . . ?
C69A C65A S65 117.93(11) . . ?
C66 C65A S65 119.64(11) . . ?
C66 C65A C69A 122.29(13) . . ?
C51 C46 N43 118.57(13) . . ?
C47 C46 N43 118.06(13) . . ?
C47 C46 C51 123.36(13) . . ?
C4A C10A N10 125.06(14) . . ?
C1 C10A N10 118.85(14) . . ?
C1 C10A C4A 116.00(14) . . ?
C39 C39A N40 118.92(13) . . ?
C35A C39A N40 125.11(13) . . ?
C35A C39A C39 115.94(13) . . ?
C50 C51 C46 116.99(14) . . ?
C55 C51 C46 122.95(13) . . ?
C55 C51 C50 120.03(14) . . ?
C65A C69A N70 125.01(13) . . ?
C69 C69A N70 119.07(12) . . ?
C69 C69A C65A 115.84(13) . . ?
C20 C21 C16 117.17(13) . . ?
C25 C21 C16 123.06(13) . . ?
C25 C21 C20 119.73(13) . . ?
C45 C44 N43 111.43(13) . . ?
C58 C44 N43 121.17(13) . . ?
C58 C44 C45 127.39(13) . . ?
C21 C16 N13 118.74(12) . . ?
C17 C16 N13 117.80(13) . . ?
C17 C16 C21 123.45(13) . . ?
C74 C75 S71 109.55(11) . . ?
C89 C75 S71 121.88(13) . . ?
C89 C75 C74 128.56(15) . . ?
C34A C36 N40 125.12(14) . . ?
C31 C36 N40 119.08(14) . . ?
C31 C36 C34A 115.73(14) . . ?
C99A C95A S95 118.11(12) . . ?
C96 C95A S95 120.30(12) . . ?
C96 C95A C99A 121.33(15) . . ?
C18 C17 C16 116.79(14) . . ?
C22 C17 C16 122.88(13) . . ?
C22 C17 C18 120.32(13) . . ?
C9A C5A S5 119.48(11) . . ?
C6 C5A S5 118.55(13) . . ?
C6 C5A C9A 121.88(15) . . ?
C19 C20 C21 120.82(14) . . ?
C44 C45 S41 109.73(11) . . ?
C59 C45 S41 122.34(12) . . ?
C59 C45 C44 127.92(15) . . ?
C80 C81 C76 117.22(14) . . ?
C85 C81 C76 122.40(13) . . ?
C85 C81 C80 120.38(14) . . ?
S71 C72 Cu3 127.44(8) . . ?
N73 C72 Cu3 124.31(10) . . ?
N73 C72 S71 107.56(10) . . ?
C78 C77 C76 117.22(14) . . ?
C82 C77 C76 122.28(13) . . ?
C82 C77 C78 120.37(14) . . ?
C10A C4A S5 118.83(11) . . ?
C5 C4A S5 118.81(13) . . ?
C5 C4A C10A 122.16(16) . . ?
C81 C76 N73 117.62(13) . . ?
C77 C76 N73 119.26(13) . . ?
C77 C76 C81 123.10(13) . . ?
C75 C74 N73 111.44(13) . . ?
C88 C74 N73 120.56(14) . . ?
C88 C74 C75 127.99(14) . . ?
C38 C39 C39A 121.94(14) . . ?
C48 C47 C46 117.17(14) . . ?
C52 C47 C46 122.66(13) . . ?
C52 C47 C48 120.14(14) . . ?
C70A C64A S65 117.63(11) . . ?
C64 C64A S65 119.62(12) . . ?
C64 C64A C70A 122.50(15) . . ?
S11 C12 Cu1 127.71(9) . . ?
N13 C12 Cu1 124.42(10) . . ?
N13 C12 S11 107.38(10) . . ?
C49 C50 C51 121.23(15) . . ?
C15 C14 N13 111.39(13) . . ?
C28 C14 N13 121.37(13) . . ?
C28 C14 C15 127.21(14) . . ?
C36 C34A S35 119.43(12) . . ?
C34 C34A S35 117.95(13) . . ?
C34 C34A C36 122.25(16) . . ?
C19 C18 C17 121.27(14) . . ?
C18 C19 C20 120.49(14) . . ?
C79 C78 C77 121.06(15) . . ?
C94A C100 N100 121.80(15) . . ?
C91 C100 N100 119.83(15) . . ?
C91 C100 C94A 118.36(16) . . ?
C64A C70A N70 124.89(13) . . ?
C61 C70A N70 119.09(13) . . ?
C61 C70A C64A 115.90(13) . . ?
C98 C99 C99A 120.29(15) . . ?
C100 C94A S95 117.83(13) . . ?
C94 C94A S95 120.46(13) . . ?
C94 C94A C100 121.18(16) . . ?
C67 C66 C65A 120.21(14) . . ?
C2 C1 C10A 121.50(17) . . ?
S41 C42 Cu2 126.59(8) . . ?
N43 C42 Cu2 125.66(10) . . ?
N43 C42 S41 107.43(10) . . ?
C14 C15 S11 109.72(11) . . ?
C29 C15 S11 122.85(13) . . ?
C29 C15 C14 127.43(16) . . ?
C26 C25 C21 109.73(13) . . ?
C27 C25 C21 111.61(14) . . ?
C27 C25 C26 110.43(15) . . ?
C39A C35A S35 119.59(11) . . ?
C3 C35A S35 118.32(12) . . ?
C3 C35A C39A 121.83(14) . . ?
C37 C38 C39 120.77(15) . . ?
C8 C9 C9A 121.71(16) . . ?
C68 C69 C69A 121.69(14) . . ?
C56 C55 C51 109.80(13) . . ?
C57 C55 C51 111.91(15) . . ?
C57 C55 C56 110.06(15) . . ?
C97 C98 C99 121.09(16) . . ?
C84 C82 C77 112.98(14) . . ?
C83 C82 C77 109.03(13) . . ?
C83 C82 C84 110.05(16) . . ?
C93 C94 C94A 119.75(17) . . ?
C48 C49 C50 120.26(14) . . ?
C63 C64 C64A 119.60(15) . . ?
C68 C67 C66 119.05(15) . . ?
C67 C68 C69 120.85(14) . . ?
C49 C48 C47 120.99(15) . . ?
C97 C96 C95A 119.80(15) . . ?
C54 C52 C47 111.94(14) . . ?
C53 C52 C47 110.57(15) . . ?
C53 C52 C54 110.93(16) . . ?
C32 C31 C36 121.62(18) . . ?
C79 C80 C81 121.09(15) . . ?
C62 C61 C70A 121.55(15) . . ?
C4 C2 C1 121.13(17) . . ?
C37 C3 C35A 120.48(15) . . ?
C96 C97 C98 119.43(15) . . ?
C23 C22 C17 111.71(13) . . ?
C24 C22 C17 110.32(16) . . ?
C24 C22 C23 111.27(15) . . ?
C7 C6 C5A 120.08(17) . . ?
C86 C85 C81 111.69(14) . . ?
C87 C85 C81 109.71(16) . . ?
C87 C85 C86 111.32(16) . . ?
C92 C91 C100 119.87(17) . . ?
C3 C37 C38 118.98(15) . . ?
C63 C62 C61 121.11(16) . . ?
C80 C79 C78 120.30(15) . . ?
C62 C63 C64 119.24(15) . . ?
C33 C34 C34A 119.95(18) . . ?
C5 C4 C2 119.40(16) . . ?
C4 C5 C4A 119.74(17) . . ?
C7 C8 C9 120.74(17) . . ?
C33 C32 C31 121.00(18) . . ?
C93 C92 C91 121.44(18) . . ?
C32 C33 C34 119.34(16) . . ?
C92 C93 C94 119.28(18) . . ?
C8 C7 C6 119.24(16) . . ?
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 N10 1.8755(12) . ?
Cu1 C12 1.8657(14) . ?
Cu3 N70 1.8846(12) . ?
Cu3 C72 1.8766(14) . ?
Cu2 N40 1.8843(12) . ?
Cu2 C42 1.8720(14) . ?
S11 C12 1.7035(14) . ?
S11 C15 1.7240(16) . ?
S35 O3 1.4429(12) . ?
S35 O4 1.4473(12) . ?
S35 C34A 1.7240(17) . ?
S35 C35A 1.7355(15) . ?
S41 C45 1.7228(16) . ?
S41 C42 1.7033(14) . ?
S71 C75 1.7316(16) . ?
S71 C72 1.6998(15) . ?
S65 O91 1.4429(15) . ?
S65 O92 1.4480(14) . ?
S65 C65A 1.7302(15) . ?
S65 C64A 1.7326(16) . ?
S5 O1 1.4461(13) . ?
S5 O2 1.4454(13) . ?
S5 C5A 1.7302(17) . ?
S5 C4A 1.7337(17) . ?
S95 O6 1.4432(13) . ?
S95 O5 1.4363(12) . ?
S95 C95A 1.7448(16) . ?
S95 C94A 1.7455(17) . ?
N43 C46 1.4531(17) . ?
N43 C44 1.4012(17) . ?
N43 C42 1.3435(18) . ?
N73 C72 1.3462(19) . ?
N73 C76 1.4525(18) . ?
N73 C74 1.4023(17) . ?
N10 C9A 1.3847(18) . ?
N10 C10A 1.3763(19) . ?
N13 C16 1.4526(17) . ?
N13 C12 1.3449(19) . ?
N13 C14 1.3992(17) . ?
N40 C39A 1.3767(18) . ?
N40 C36 1.3812(19) . ?
N70 C69A 1.3810(19) . ?
N70 C70A 1.3810(18) . ?
N100 C99A 1.380(2) . ?
N100 C100 1.384(2) . ?
C9A C5A 1.402(2) . ?
C9A C9 1.412(2) . ?
C99A C95A 1.405(2) . ?
C99A C99 1.399(2) . ?
C65A C69A 1.4068(19) . ?
C65A C66 1.398(2) . ?
C46 C51 1.396(2) . ?
C46 C47 1.399(2) . ?
C10A C4A 1.408(2) . ?
C10A C1 1.417(2) . ?
C39A C39 1.418(2) . ?
C39A C35A 1.4075(19) . ?
C51 C50 1.399(2) . ?
C51 C55 1.519(2) . ?
C69A C69 1.416(2) . ?
C21 C16 1.398(2) . ?
C21 C20 1.399(2) . ?
C21 C25 1.521(2) . ?
C44 C45 1.351(2) . ?
C44 C58 1.489(2) . ?
C16 C17 1.404(2) . ?
C75 C74 1.352(2) . ?
C75 C89 1.499(2) . ?
C36 C34A 1.409(2) . ?
C36 C31 1.411(2) . ?
C95A C96 1.394(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.521(2) . ?
C5A C6 1.402(2) . ?
C20 C19 1.386(2) . ?
C45 C59 1.497(2) . ?
C81 C76 1.403(2) . ?
C81 C80 1.397(2) . ?
C81 C85 1.519(2) . ?
C77 C76 1.394(2) . ?
C77 C78 1.398(2) . ?
C77 C82 1.521(2) . ?
C4A C5 1.404(2) . ?
C74 C88 1.492(2) . ?
C39 C38 1.375(2) . ?
C47 C48 1.397(2) . ?
C47 C52 1.522(2) . ?
C64A C70A 1.409(2) . ?
C64A C64 1.402(2) . ?
C50 C49 1.382(2) . ?
C14 C15 1.353(2) . ?
C14 C28 1.491(2) . ?
C34A C34 1.404(2) . ?
C18 C19 1.383(2) . ?
C78 C79 1.386(2) . ?
C100 C94A 1.398(2) . ?
C100 C91 1.405(2) . ?
C70A C61 1.416(2) . ?
C99 C98 1.381(2) . ?
C94A C94 1.399(3) . ?
C66 C67 1.371(2) . ?
C1 C2 1.378(2) . ?
C15 C29 1.497(2) . ?
C25 C26 1.529(2) . ?
C25 C27 1.527(2) . ?
C35A C3 1.402(2) . ?
C38 C37 1.400(3) . ?
C9 C8 1.374(2) . ?
C69 C68 1.378(2) . ?
C55 C56 1.526(3) . ?
C55 C57 1.526(2) . ?
C98 C97 1.398(2) . ?
C82 C84 1.528(2) . ?
C82 C83 1.517(2) . ?
C94 C93 1.379(3) . ?
C49 C48 1.386(3) . ?
C64 C63 1.380(3) . ?
C67 C68 1.401(2) . ?
C96 C97 1.376(3) . ?
C52 C54 1.525(3) . ?
C52 C53 1.533(3) . ?
C31 C32 1.383(3) . ?
C80 C79 1.379(3) . ?
C61 C62 1.378(2) . ?
C2 C4 1.390(3) . ?
C3 C37 1.373(3) . ?
C22 C23 1.523(2) . ?
C22 C24 1.526(3) . ?
C6 C7 1.372(3) . ?
C85 C86 1.534(3) . ?
C85 C87 1.531(3) . ?
C91 C92 1.380(3) . ?
C62 C63 1.397(3) . ?
C34 C33 1.367(3) . ?
C4 C5 1.377(3) . ?
C8 C7 1.396(3) . ?
C32 C33 1.390(3) . ?
C92 C93 1.396(3) . ?
