#------------------------------------------------------------------------------
#$Date: 2026-03-04 19:50:04 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304781 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576764.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_1576764
loop_
_publ_author_name
'Zhu, Lin'
'Gao, Pu'
'Du, Jing'
'Shen, Yan'
'Feng, Yan'
'Wu, Mingzai'
'Ding, Yanjun'
'Zhu, Manzhou'
_publ_section_title
;
 Modulating the carbon tails of ligands on AuCu₁₄ nanoclusters
 enables the transition from single to dual emission.
;
_journal_issue                   5
_journal_name_full               Nanoscale
_journal_page_first              2491
_journal_page_last               2495
_journal_paper_doi               10.1039/d5nr05074j
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C192 H174 Au0.6 Cu14 P6 S12, F5.4 Sb0.9'
_chemical_formula_sum            'C192 H174 Au0.6 Cu14 F5.4 P6 S12 Sb0.9'
_chemical_formula_weight         4271.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.9310(10)
_cell_angle_beta                 109.6290(10)
_cell_angle_gamma                98.0240(10)
_cell_formula_units_Z            1
_cell_length_a                   16.5353(2)
_cell_length_b                   16.7733(2)
_cell_length_c                   19.1444(3)
_cell_measurement_reflns_used    35852
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.9150
_cell_measurement_theta_min      2.7040
_cell_volume                     4463.15(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -32.00   0.50    0.70    -- -104.50  61.00-150.00   70
  2  ω    -62.00 -33.00   0.50    0.70    -- -104.50  61.00 -90.00   58
  3  ω    -74.00 -32.00   0.50    0.70    -- -104.50  77.00   0.00   84
  4  ω    -67.00 -32.00   0.50    0.70    -- -104.50  61.00 120.00   70
  5  ω    -68.00 -38.00   0.50    0.70    -- -104.50  61.00  30.00   60
  6  ω    -61.00 -33.00   0.50    0.70    -- -104.50  61.00-180.00   56
  7  ω    -23.00  28.00   0.50    0.40    --  -46.41  19.00 -30.00  102
  8  ω    -14.00  29.00   0.50    0.40    --   46.41 -19.00 150.00   86
  9  ω     36.00  62.00   0.50    0.70    --  106.90 -61.00 150.00   52
 10  ω    -29.00  29.00   0.50    0.40    --   46.41 -19.00  60.00  116
 11  ω     68.00 113.00   0.50    0.40    --   46.41 146.00 141.00   90
 12  ω     93.00 118.00   0.50    0.70    --  106.90 146.00 141.00   50
 13  ω     80.00 118.00   0.50    0.70    --  106.90 125.00 -25.00   76
 14  ω     70.00 117.00   0.50    0.40    --   46.41  57.00 -30.00   94
 15  ω    139.00 175.00   0.50    0.70    --  106.90  30.00 -30.00   72
 16  ω    139.00 169.00   0.50    0.70    --  106.90  15.00  90.00   60
 17  ω    113.00 178.00   0.50    0.70    --  106.90  30.00 150.00  130
 18  ω    100.00 129.00   0.50    0.70    --  106.90  15.00  90.00   58
 19  ω     44.00 102.00   0.50    0.70    --  106.90 -95.00 -90.00  116
 20  ω     37.00 106.00   0.50    0.70    --  106.90-125.00-102.00  138
 21  ω     69.00 111.00   0.50    0.70    --  106.90-125.00-150.00   84
 22  ω     20.00  92.00   0.50    0.40    --   46.41-125.00-102.00  144
 23  ω     37.00  76.00   0.50    0.70    --  106.90-125.00   0.00   78
 24  ω     40.00  83.00   0.50    0.70    --  106.90 -95.00  60.00   86
 25  ω     34.00 126.00   0.50    0.70    --  106.90-146.00  90.00  184
 26  ω     35.00  95.00   0.50    0.70    --  106.90 -95.00  90.00  120
 27  ω     43.00  97.00   0.50    0.70    --  106.90 -95.00 120.00  108
 28  ω     61.00 106.00   0.50    0.40    --   46.41-146.00  90.00   90
 29  ω     71.00 102.00   0.50    0.70    --  106.90 -95.00 -60.00   62
 30  ω     35.00  94.00   0.50    0.70    --  106.90 -95.00-120.00  118
 31  ω    -77.00 -52.00   0.50    0.40    --  -46.41 125.00 -25.00   50
 32  ω    -78.00 -40.00   0.50    0.70    -- -104.50 137.00-120.22   76
 33  ω   -122.00 -97.00   0.50    0.70    -- -104.50 139.00  59.60   50
 34  ω    -90.00 -64.00   0.50    0.40    --  -46.41 146.00 141.00   52
 35  ω   -127.00 -78.00   0.50    0.70    -- -104.50 146.00 141.00   98
 36  ω    -59.00 -33.00   0.50    0.70    -- -104.50 139.00  59.60   52
 37  ω   -104.00 -67.00   0.50    0.70    -- -104.50 125.00 -25.00   74
 38  ω   -120.00 -88.00   0.50    0.70    -- -104.50 137.00-120.22   64
 39  ω   -169.00 -90.00   0.50    0.70    -- -104.50 -45.00 -30.00  158
 40  ω   -148.00 -90.00   0.50    0.70    -- -104.50 -45.00 -90.00  116
 41  ω   -117.00 -23.00   0.50    0.40    --  -46.41 -77.00  30.00  188
 42  ω   -161.00-133.00   0.50    0.70    -- -104.50 -45.00 120.00   56
 43  ω   -126.00 -92.00   0.50    0.70    -- -104.50 -45.00 120.00   68
 44  ω    -91.00 -64.00   0.50    0.40    --  -46.41-146.00  90.00   54
 45  ω    -84.00 -59.00   0.50    0.70    -- -104.50-146.00  90.00   50
 46  ω   -115.00 -89.00   0.50    0.70    -- -104.50-146.00  90.00   52
 47  ω   -168.00 -75.00   0.50    0.70    -- -104.50-125.00 -60.00  186
 48  ω   -134.00 -76.00   0.50    0.70    -- -104.50-125.00-102.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252140000
_diffrn_orient_matrix_UB_12      0.1027566000
_diffrn_orient_matrix_UB_13      0.0408235000
_diffrn_orient_matrix_UB_21      -0.0287673000
_diffrn_orient_matrix_UB_22      0.0000457000
_diffrn_orient_matrix_UB_23      -0.0853214000
_diffrn_orient_matrix_UB_31      -0.0961995000
_diffrn_orient_matrix_UB_32      -0.0057632000
_diffrn_orient_matrix_UB_33      -0.0063402000
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.643
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         15529
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0641P)²+66.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14224
_reflns_number_total             15529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr05074j2.cif
_cod_data_source_block           AuCu14
_cod_original_cell_volume        4463.14(11)
_cod_original_formula_sum        'C192 H174 Au0.60 Cu14 F5.40 P6 S12 Sb0.90'
_cod_database_code               1576764
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H P S Cu Au F Sb'
_chemical_oxdiff_usercomment     'Au Cu C P S H'
_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_max   0.340
_shelx_estimated_absorpt_t_min   0.267
_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. Uiso/Uaniso restraints and constraints
C95: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Au1(0.3) Sb1(0.45) F2(0.9) F3(0.9) F1(0.9)
4.a Aromatic/amide H refined with riding coordinates:
 C81(H81), C23(H23), C89(H89), C9(H9), C92(H92), C80(H80), C26(H26), C63(H63),
 C48(H48), C94(H94), C83(H83), C13(H13), C35(H35), C70(H70), C90(H90), C67(H67),
  C40(H40), C12(H12), C55(H55), C39(H39), C43(H43), C2(H2), C53(H53), C14(H14),
 C22(H22), C74(H74), C18(H18), C76(H76), C86(H86), C75(H75), C50(H50), C88(H88),
  C45(H45), C57(H57), C17(H17), C66(H66), C84(H84), C68(H68), C82(H82),
 C56(H56), C28(H28), C96(H96), C58(H58), C7(H7), C69(H69), C64(H64), C25(H25),
 C73(H73), C19(H19), C44(H44), C37(H37), C29(H29), C78(H78), C46(H46), C60(H60),
  C3(H3), C15(H15), C33(H33), C72(H72), C62(H62), C31(H31), C71(H71), C59(H59),
 C65(H65), C41(H41), C77(H77), C87(H87), C47(H47), C85(H85)
4.b Fitted hexagon refined as free rotating group:
 C1(C81,C23,C89,C9,C92), C4(C80,C26,C36,C63,C48), C6(C94,C83,C13,C35,C70),
 C8(C90,C67,C38,C40,C12), C10(C55,C39,C43,C2,C53), C14(C22,C32,C74,C18,C30),
 C16(C76,C86,C51,C75,C50), C20(C88,C45,C79,C57,C17), C24(C66,C84,C68,C82,C56),
 C28(C42,C96,C58,C7,C69), C34(C64,C25,C27,C73,C19), C44(C52,C37,C29,C78,C46),
 C54(C60,C3,C15,C33,C72), C62(C49,C31,C71,C59,C65), C61(C41,C77,C87,C47,C85)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 135Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 42 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 3.556
_oxdiff_exptl_absorpt_empirical_full_min 0.281
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.500000 0.500000 0.500000 0.02054(17) Uani 0.6 2 d S . P . .
Sb1 Sb 1.000000 1.000000 1.000000 0.0358(2) Uani 0.9 2 d S . P . .
Cu3 Cu 0.53297(7) 0.28245(7) 0.28526(6) 0.0232(2) Uani 1 1 d . . . . .
Cu1 Cu 0.67840(7) 0.74528(8) 0.50152(7) 0.0238(2) Uani 1 1 d . . . . .
Cu4 Cu 0.54774(7) 0.34861(8) 0.50585(7) 0.0276(3) Uani 1 1 d . . . . .
Cu5 Cu 0.65496(7) 0.50554(8) 0.49397(7) 0.0242(3) Uani 1 1 d . . . . .
Cu7 Cu 0.75107(7) 0.48976(8) 0.70291(6) 0.0257(3) Uani 1 1 d . . . . .
Cu2 Cu 0.50031(7) 0.51126(8) 0.35878(7) 0.0281(3) Uani 1 1 d . . . . .
Cu6 Cu 0.62694(8) 0.63828(8) 0.63250(7) 0.0279(3) Uani 1 1 d . . . . .
S1 S 0.64962(12) 0.56598(13) 0.71391(11) 0.0250(4) Uani 1 1 d . . . . .
S2 S 0.69782(12) 0.42168(13) 0.56488(11) 0.0243(4) Uani 1 1 d . . . . .
S5 S 0.60052(12) 0.43165(13) 0.35337(11) 0.0246(4) Uani 1 1 d . . . . .
S6 S 0.53166(12) 0.66282(13) 0.41859(11) 0.0242(4) Uani 1 1 d . . . . .
P3 P 0.75887(13) 0.86118(14) 0.50011(12) 0.0250(4) Uani 1 1 d . . . . .
S4 S 0.46611(12) 0.27134(13) 0.36758(11) 0.0255(4) Uani 1 1 d . . . . .
S3 S 0.71454(12) 0.65728(13) 0.56567(11) 0.0254(4) Uani 1 1 d . . . . .
P1 P 0.85118(13) 0.48455(15) 0.81074(12) 0.0269(4) Uani 1 1 d . . . . .
P2 P 0.52927(14) 0.17288(14) 0.17684(12) 0.0256(4) Uani 1 1 d . . . . .
F2 F 0.9133(4) 0.8942(5) 0.9162(4) 0.0521(16) Uani 0.9 1 d . . P . .
F3 F 0.9274(4) 1.0661(5) 0.9642(5) 0.0618(19) Uani 0.9 1 d . . P . .
F1 F 0.9479(4) 0.9970(6) 1.0721(4) 0.064(2) Uani 0.9 1 d . . P . .
C1 C 0.7818(4) 0.8210(4) 0.4082(3) 0.0295(17) Uani 1 1 d G . . . .
C81 C 0.8463(4) 0.7758(4) 0.4099(3) 0.043(2) Uani 1 1 d G . . . .
H81 H 0.877735 0.768896 0.457969 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8647(4) 0.7408(4) 0.3413(4) 0.049(3) Uani 1 1 d G . . . .
H23 H 0.908754 0.709899 0.342422 0.058 Uiso 1 1 calc R U . . .
C89 C 0.8186(5) 0.7509(5) 0.2710(3) 0.051(3) Uani 1 1 d G . . . .
H89 H 0.831223 0.726961 0.224040 0.062 Uiso 1 1 calc R U . . .
C9 C 0.7541(4) 0.7961(5) 0.2693(3) 0.049(3) Uani 1 1 d G . . . .
H9 H 0.722672 0.803020 0.221204 0.059 Uiso 1 1 calc R U . . .
C92 C 0.7357(4) 0.8311(4) 0.3379(3) 0.041(2) Uani 1 1 d G . . . .
H92 H 0.691651 0.862017 0.336750 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3877(3) 0.1653(3) 0.3304(3) 0.0278(17) Uani 1 1 d G . . . .
C80 C 0.3988(3) 0.1135(3) 0.3737(3) 0.0307(18) Uani 1 1 d G . . . .
H80 H 0.448842 0.134745 0.425204 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3367(4) 0.0306(3) 0.3416(3) 0.0349(19) Uani 1 1 d G . . . .
H26 H 0.344334 -0.004810 0.371192 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2635(3) -0.0005(3) 0.2662(3) 0.037(2) Uani 1 1 d G . . . .
C63 C 0.2524(3) 0.0513(4) 0.2229(3) 0.039(2) Uani 1 1 d G . . . .
H63 H 0.202347 0.030019 0.171421 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3145(3) 0.1342(3) 0.2550(3) 0.0343(19) Uani 1 1 d G . . . .
H48 H 0.306854 0.169574 0.225432 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8720(3) 0.9212(4) 0.5819(3) 0.0286(17) Uani 1 1 d G . . . .
C94 C 0.8885(3) 0.9229(4) 0.6586(3) 0.040(2) Uani 1 1 d G . . . .
H94 H 0.842415 0.891761 0.666629 0.048 Uiso 1 1 calc R U . . .
C83 C 0.9725(4) 0.9702(5) 0.7236(3) 0.055(3) Uani 1 1 d G . . . .
H83 H 0.983779 0.971378 0.776055 0.066 Uiso 1 1 calc R U . . .
C13 C 1.0399(3) 1.0158(4) 0.7119(3) 0.047(3) Uani 1 1 d G . . . .
H13 H 1.097325 1.048101 0.756280 0.057 Uiso 1 1 calc R U . . .
C35 C 1.0234(3) 1.0141(4) 0.6351(4) 0.047(2) Uani 1 1 d G . . . .
H35 H 1.069506 1.045210 0.627080 0.056 Uiso 1 1 calc R U . . .
C70 C 0.9394(4) 0.9668(4) 0.5701(3) 0.037(2) Uani 1 1 d G . . . .
H70 H 0.928142 0.965594 0.517654 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6876(3) 0.4684(4) 0.3262(3) 0.0251(16) Uani 1 1 d G . . . .
C90 C 0.7688(3) 0.4504(4) 0.3549(3) 0.0338(19) Uani 1 1 d G . . . .
H90 H 0.779387 0.424330 0.392591 0.041 Uiso 1 1 calc R U . . .
C67 C 0.8344(3) 0.4704(4) 0.3286(4) 0.043(2) Uani 1 1 d G . . . .
H67 H 0.889860 0.458091 0.348235 0.051 Uiso 1 1 calc R U . . .
C38 C 0.8188(3) 0.5086(4) 0.2735(4) 0.040(2) Uani 1 1 d G . . . .
C40 C 0.7377(4) 0.5266(4) 0.2448(3) 0.039(2) Uani 1 1 d G . . . .
H40 H 0.727066 0.552674 0.207156 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6721(3) 0.5066(4) 0.2711(3) 0.0348(19) Uani 1 1 d G . . . .
H12 H 0.616592 0.518914 0.251512 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8847(4) 0.3818(3) 0.7919(3) 0.0284(17) Uani 1 1 d G . . . .
C55 C 0.9166(4) 0.3534(4) 0.8531(3) 0.038(2) Uani 1 1 d G . . . .
H55 H 0.913900 0.382803 0.904544 0.046 Uiso 1 1 calc R U . . .
C39 C 0.9524(4) 0.2820(4) 0.8391(3) 0.048(2) Uani 1 1 d G . . . .
H39 H 0.974232 0.262634 0.880956 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9564(4) 0.2391(4) 0.7639(4) 0.046(2) Uani 1 1 d G . . . .
H43 H 0.980848 0.190271 0.754320 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9244(4) 0.2675(4) 0.7027(3) 0.044(2) Uani 1 1 d G . . . .
H2 H 0.927131 0.238074 0.651271 0.053 Uiso 1 1 calc R U . . .
C53 C 0.8886(4) 0.3388(4) 0.7167(3) 0.041(2) Uani 1 1 d G . . . .
H53 H 0.866799 0.358242 0.674858 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5150(3) 0.7064(4) 0.2900(3) 0.0298(17) Uani 1 1 d G . . . .
H14 H 0.561437 0.679822 0.286376 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4834(4) 0.7487(4) 0.2404(3) 0.036(2) Uani 1 1 d G . . . .
H22 H 0.508284 0.751027 0.202755 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4155(4) 0.7877(4) 0.2457(3) 0.036(2) Uani 1 1 d G . . . .
C74 C 0.3792(3) 0.7843(4) 0.3007(3) 0.0352(19) Uani 1 1 d G . . . .
H74 H 0.332788 0.810902 0.304393 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4108(3) 0.7420(4) 0.3504(3) 0.0302(18) Uani 1 1 d G . . . .
H18 H 0.385940 0.739697 0.388014 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4787(3) 0.7031(4) 0.3451(3) 0.0247(16) Uani 1 1 d G . . . .
C16 C 0.7652(3) 0.3638(3) 0.5214(3) 0.0249(16) Uani 1 1 d G . . . .
C76 C 0.8581(3) 0.4004(3) 0.5584(3) 0.039(2) Uani 1 1 d G . . . .
H76 H 0.885250 0.457595 0.604006 0.046 Uiso 1 1 calc R U . . .
C86 C 0.9113(2) 0.3531(4) 0.5288(4) 0.045(2) Uani 1 1 d G . . . .
H86 H 0.974783 0.378049 0.554106 0.055 Uiso 1 1 calc R U . . .
C51 C 0.8716(3) 0.2693(4) 0.4621(4) 0.043(2) Uani 1 1 d G . . . .
C75 C 0.7787(4) 0.2328(3) 0.4251(3) 0.047(2) Uani 1 1 d G . . . .
H75 H 0.751591 0.175597 0.379536 0.057 Uiso 1 1 calc R U . . .
C50 C 0.7255(2) 0.2801(3) 0.4547(3) 0.036(2) Uani 1 1 d G . . . .
H50 H 0.662056 0.255142 0.429435 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6766(4) 0.6392(4) 0.8184(2) 0.0294(17) Uani 1 1 d G U . . .
C88 C 0.6186(3) 0.6275(4) 0.8546(3) 0.044(2) Uani 1 1 d G . . . .
H88 H 0.560992 0.584579 0.822312 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6449(4) 0.6785(5) 0.9382(3) 0.057(3) Uani 1 1 d G U . . .
H45 H 0.605262 0.670517 0.963009 0.069 Uiso 1 1 calc R U . . .
C79 C 0.7292(5) 0.7413(4) 0.9855(2) 0.052(3) Uani 1 1 d G U . . .
C57 C 0.7871(3) 0.7531(4) 0.9493(3) 0.048(3) Uani 1 1 d G U . . .
H57 H 0.844725 0.795997 0.981593 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7608(3) 0.7020(4) 0.8657(3) 0.043(2) Uani 1 1 d G . . . .
H17 H 0.800457 0.710060 0.840896 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4218(3) 0.0863(3) 0.1089(3) 0.0296(17) Uani 1 1 d G . . . .
C66 C 0.3458(3) 0.1146(3) 0.0879(4) 0.037(2) Uani 1 1 d G . . . .
H66 H 0.350970 0.176583 0.109758 0.044 Uiso 1 1 calc R U . . .
C84 C 0.2621(3) 0.0523(4) 0.0348(4) 0.043(2) Uani 1 1 d G . . . .
H84 H 0.210134 0.071628 0.020440 0.051 Uiso 1 1 calc R U . . .
C68 C 0.2545(3) -0.0384(3) 0.0028(4) 0.041(2) Uani 1 1 d G . . . .
H68 H 0.197341 -0.080963 -0.033482 0.049 Uiso 1 1 calc R U . . .
C82 C 0.3306(4) -0.0666(3) 0.0238(4) 0.040(2) Uani 1 1 d G . . . .
H82 H 0.325385 -0.128599 0.001914 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4142(3) -0.0043(3) 0.0769(3) 0.038(2) Uani 1 1 d G . . . .
H56 H 0.466223 -0.023645 0.091232 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6655(4) 0.0880(4) 0.1729(4) 0.037(2) Uani 1 1 d G . . . .
H28 H 0.674859 0.113178 0.138028 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6015(4) 0.1057(4) 0.2036(3) 0.0288(17) Uani 1 1 d G . . . .
C96 C 0.5878(4) 0.0689(4) 0.2547(4) 0.037(2) Uani 1 1 d G . . . .
H96 H 0.544067 0.081007 0.275638 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6380(4) 0.0142(4) 0.2751(4) 0.043(2) Uani 1 1 d G . . . .
H58 H 0.628603 -0.010971 0.309976 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7019(4) -0.0035(4) 0.2444(4) 0.047(2) Uani 1 1 d G . . . .
H7 H 0.736268 -0.040875 0.258341 0.056 Uiso 1 1 calc R U . . .
C69 C 0.7157(4) 0.0333(4) 0.1933(4) 0.047(2) Uani 1 1 d G . . . .
H69 H 0.759397 0.021198 0.172366 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8318(2) 0.6812(4) 0.6265(3) 0.0277(17) Uani 1 1 d G . . . .
C64 C 0.8737(3) 0.7491(4) 0.7062(3) 0.038(2) Uani 1 1 d G . . . .
H64 H 0.839280 0.780706 0.730239 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9658(3) 0.7707(4) 0.7506(3) 0.042(2) Uani 1 1 d G . . . .
H25 H 0.994439 0.817115 0.805059 0.050 Uiso 1 1 calc R U . . .
C27 C 1.0161(2) 0.7244(4) 0.7154(3) 0.044(2) Uani 1 1 d G . . . .
C73 C 0.9743(3) 0.6565(4) 0.6357(4) 0.048(3) Uani 1 1 d G . . . .
H73 H 1.008633 0.624884 0.611648 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8821(3) 0.6349(4) 0.5913(3) 0.041(2) Uani 1 1 d G . . . .
H19 H 0.853473 0.588474 0.536826 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6158(3) 0.9276(3) 0.4516(3) 0.0305(18) Uani 1 1 d G . . . .
H44 H 0.580609 0.866980 0.427068 0.037 Uiso 1 1 calc R U . . .
C52 C 0.7085(3) 0.9509(3) 0.4940(3) 0.0272(17) Uani 1 1 d G . . . .
C37 C 0.7599(2) 1.0396(3) 0.5300(4) 0.040(2) Uani 1 1 d G . . . .
H37 H 0.823284 1.055587 0.558924 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7186(3) 1.1050(3) 0.5236(4) 0.047(2) Uani 1 1 d G . . . .
H29 H 0.753750 1.165617 0.548158 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6259(4) 1.0817(3) 0.4812(4) 0.042(2) Uani 1 1 d G . . . .
H78 H 0.597645 1.126330 0.476847 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5744(2) 0.9930(4) 0.4453(4) 0.037(2) Uani 1 1 d G . . . .
H46 H 0.511074 0.977012 0.416302 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5596(4) 0.2084(4) 0.1062(3) 0.0318(18) Uani 1 1 d G . . . .
C60 C 0.5012(3) 0.1763(4) 0.0239(3) 0.039(2) Uani 1 1 d G . . . .
H60 H 0.446116 0.131019 0.001643 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5232(4) 0.2105(4) -0.0258(3) 0.047(2) Uani 1 1 d G . . . .
H3 H 0.483268 0.188597 -0.082013 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6038(5) 0.2768(4) 0.0068(3) 0.049(3) Uani 1 1 d G . . . .
H15 H 0.618850 0.300221 -0.027126 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6622(4) 0.3090(4) 0.0891(4) 0.049(3) Uani 1 1 d G . . . .
H33 H 0.717282 0.354270 0.111418 0.059 Uiso 1 1 calc R U . . .
C72 C 0.6402(4) 0.2748(4) 0.1388(3) 0.039(2) Uani 1 1 d G . . . .
H72 H 0.680132 0.296693 0.195076 0.047 Uiso 1 1 calc R U . . .
C62 C 0.8562(3) 0.5600(4) 0.9709(3) 0.0343(19) Uani 1 1 d G . . . .
H62 H 0.914254 0.597821 0.987934 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8085(3) 0.4968(4) 0.8896(3) 0.0313(18) Uani 1 1 d G . . . .
C31 C 0.7235(3) 0.4415(4) 0.8648(2) 0.040(2) Uani 1 1 d G . . . .
H31 H 0.690933 0.398241 0.809186 0.048 Uiso 1 1 calc R U . . .
C71 C 0.6862(3) 0.4494(4) 0.9212(3) 0.044(2) Uani 1 1 d G . . . .
H71 H 0.628166 0.411652 0.904174 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7339(4) 0.5127(5) 1.0025(3) 0.045(2) Uani 1 1 d G . . . .
H59 H 0.708443 0.518147 1.041042 0.054 Uiso 1 1 calc R U . . .
C65 C 0.8189(4) 0.5680(4) 1.0274(2) 0.040(2) Uani 1 1 d G . . . .
H65 H 0.851487 0.611232 1.082923 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9617(3) 0.5720(4) 0.8679(4) 0.0346(19) Uani 1 1 d G . . . .
C41 C 1.0380(4) 0.5598(3) 0.9170(4) 0.039(2) Uani 1 1 d G . . . .
H41 H 1.036448 0.503009 0.917209 0.046 Uiso 1 1 calc R U . . .
C77 C 1.1165(3) 0.6306(4) 0.9659(4) 0.044(2) Uani 1 1 d G . . . .
H77 H 1.168671 0.622233 0.999527 0.053 Uiso 1 1 calc R U . . .
C87 C 1.1187(3) 0.7136(4) 0.9657(4) 0.050(2) Uani 1 1 d G . . . .
H87 H 1.172428 0.762022 0.999083 0.059 Uiso 1 1 calc R U . . .
C47 C 1.0424(4) 0.7258(3) 0.9165(5) 0.066(4) Uani 1 1 d G . . . .
H47 H 1.043961 0.782587 0.916321 0.080 Uiso 1 1 calc R U . . .
C85 C 0.9639(3) 0.6550(4) 0.8676(4) 0.062(3) Uani 1 1 d G . . . .
H85 H 0.911737 0.663364 0.834003 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8884(8) 0.5233(8) 0.2401(8) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.891853 0.465380 0.205996 0.088 Uiso 1 1 calc R U . . .
H5B H 0.947239 0.558032 0.286067 0.088 Uiso 1 1 calc R U . . .
H5C H 0.870871 0.555919 0.206782 0.088 Uiso 1 1 calc R U . . .
C21 C 0.1940(7) -0.0902(7) 0.2313(7) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.194474 -0.130818 0.179903 0.075 Uiso 1 1 calc R U . . .
H21B H 0.134262 -0.081731 0.220382 0.075 Uiso 1 1 calc R U . . .
H21C H 0.208406 -0.115729 0.271066 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3839(8) 0.8375(8) 0.1934(6) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.430737 0.854991 0.176538 0.081 Uiso 1 1 calc R U . . .
H11B H 0.372082 0.890998 0.225679 0.081 Uiso 1 1 calc R U . . .
H11C H 0.328775 0.798393 0.144387 0.081 Uiso 1 1 calc R U . . .
C91 C 1.1186(7) 0.7495(10) 0.7634(8) 0.072(4) Uani 1 1 d . . . . .
H91A H 1.142745 0.814322 0.796913 0.108 Uiso 1 1 calc R U . . .
H91B H 1.146229 0.731199 0.724590 0.108 Uiso 1 1 calc R U . . .
H91C H 1.131898 0.719107 0.799242 0.108 Uiso 1 1 calc R U . . .
C93 C 0.9295(8) 0.2112(9) 0.4346(7) 0.059(3) Uani 1 1 d . . . . .
H93A H 0.931948 0.167619 0.457714 0.089 Uiso 1 1 calc R U . . .
H93B H 0.990394 0.249375 0.454127 0.089 Uiso 1 1 calc R U . . .
H93C H 0.902809 0.179719 0.374375 0.089 Uiso 1 1 calc R U . . .
C95 C 0.7595(12) 0.7964(11) 1.0777(7) 0.091(5) Uani 1 1 d . U . . .
H95A H 0.811480 0.782049 1.108282 0.136 Uiso 1 1 calc R U . . .
H95B H 0.710301 0.782472 1.093047 0.136 Uiso 1 1 calc R U . . .
H95C H 0.776258 0.860163 1.090895 0.136 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 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
Cu4 Au1 Cu4 180.0 2_666 . ?
Cu5 Au1 Cu4 69.81(3) 2_666 2_666 ?
Cu5 Au1 Cu4 110.19(3) 2_666 . ?
Cu5 Au1 Cu4 110.19(3) . 2_666 ?
Cu5 Au1 Cu4 69.81(3) . . ?
Cu5 Au1 Cu5 180.0 2_666 . ?
Cu5 Au1 Cu2 67.99(3) 2_666 2_666 ?
Cu5 Au1 Cu2 112.01(3) 2_666 . ?
Cu5 Au1 Cu2 67.99(3) . . ?
Cu5 Au1 Cu2 112.01(3) . 2_666 ?
Cu5 Au1 Cu6 70.06(3) . . ?
Cu5 Au1 Cu6 109.94(3) 2_666 . ?
Cu5 Au1 Cu6 70.06(3) 2_666 2_666 ?
Cu5 Au1 Cu6 109.94(3) . 2_666 ?
Cu2 Au1 Cu4 109.13(3) . . ?
Cu2 Au1 Cu4 70.87(3) . 2_666 ?
Cu2 Au1 Cu4 70.87(3) 2_666 . ?
Cu2 Au1 Cu4 109.13(3) 2_666 2_666 ?
Cu2 Au1 Cu2 180.0 . 2_666 ?
Cu6 Au1 Cu4 74.35(3) 2_666 . ?
Cu6 Au1 Cu4 105.65(3) 2_666 2_666 ?
Cu6 Au1 Cu4 74.35(3) . 2_666 ?
Cu6 Au1 Cu4 105.65(3) . . ?
Cu6 Au1 Cu2 70.27(3) . 2_666 ?
Cu6 Au1 Cu2 70.27(3) 2_666 . ?
Cu6 Au1 Cu2 109.73(3) . . ?
Cu6 Au1 Cu2 109.73(3) 2_666 2_666 ?
Cu6 Au1 Cu6 180.00(5) . 2_666 ?
F2 Sb1 F2 180.0 . 2_777 ?
F2 Sb1 F3 90.0(3) . . ?
F2 Sb1 F3 90.0(3) . 2_777 ?
F2 Sb1 F3 90.0(3) 2_777 . ?
F2 Sb1 F3 90.0(3) 2_777 2_777 ?
F3 Sb1 F3 180.0(4) . 2_777 ?
F1 Sb1 F2 88.9(3) . 2_777 ?
F1 Sb1 F2 88.9(3) 2_777 . ?
F1 Sb1 F2 91.1(3) 2_777 2_777 ?
F1 Sb1 F2 91.1(3) . . ?
F1 Sb1 F3 90.7(4) . . ?
F1 Sb1 F3 89.3(4) . 2_777 ?
F1 Sb1 F3 90.7(4) 2_777 2_777 ?
F1 Sb1 F3 89.3(4) 2_777 . ?
F1 Sb1 F1 180.0 2_777 . ?
S4 Cu3 S5 97.45(8) . . ?
P2 Cu3 S5 135.43(9) . . ?
P2 Cu3 S4 127.09(9) . . ?
P3 Cu1 S6 129.01(8) . . ?
P3 Cu1 S3 133.04(8) . . ?
S3 Cu1 S6 97.27(8) . . ?
S2 Cu4 Au1 92.71(6) . . ?
S2 Cu4 S6 122.73(8) . 2_666 ?
S6 Cu4 Au1 91.37(6) 2_666 . ?
S4 Cu4 Au1 89.97(6) . . ?
S4 Cu4 S2 123.28(8) . . ?
S4 Cu4 S6 113.82(8) . 2_666 ?
Au1 Cu5 Cu2 58.92(3) . . ?
Au1 Cu5 Cu6 56.01(3) . . ?
Cu2 Cu5 Cu6 95.20(4) . . ?
S2 Cu5 Au1 97.47(6) . . ?
S2 Cu5 Cu2 142.95(7) . . ?
S2 Cu5 Cu6 92.79(6) . . ?
S5 Cu5 Au1 96.40(6) . . ?
S5 Cu5 Cu2 48.54(5) . . ?
S5 Cu5 Cu6 143.74(7) . . ?
S5 Cu5 S2 115.78(8) . . ?
S3 Cu5 Au1 95.76(6) . . ?
S3 Cu5 Cu2 94.93(6) . . ?
S3 Cu5 Cu6 48.82(6) . . ?
S3 Cu5 S2 117.04(8) . . ?
S3 Cu5 S5 123.35(8) . . ?
S2 Cu7 S1 98.84(8) . . ?
P1 Cu7 S1 122.08(8) . . ?
P1 Cu7 S2 138.43(9) . . ?
Au1 Cu2 Cu5 53.09(3) . . ?
S1 Cu2 Au1 91.48(6) 2_666 . ?
S1 Cu2 Cu5 135.12(7) 2_666 . ?
S5 Cu2 Au1 91.96(6) . . ?
S5 Cu2 Cu5 49.14(5) . . ?
S5 Cu2 S1 117.64(8) . 2_666 ?
S5 Cu2 S6 127.06(8) . . ?
S6 Cu2 Au1 91.97(6) . . ?
S6 Cu2 Cu5 95.03(6) . . ?
S6 Cu2 S1 114.99(8) . 2_666 ?
Au1 Cu6 Cu5 53.93(3) . . ?
S1 Cu6 Au1 95.25(6) . . ?
S1 Cu6 Cu5 97.43(6) . . ?
S1 Cu6 S4 122.39(8) . 2_666 ?
S1 Cu6 S3 124.52(8) . . ?
S4 Cu6 Au1 92.58(6) 2_666 . ?
S4 Cu6 Cu5 131.35(7) 2_666 . ?
S3 Cu6 Au1 93.87(6) . . ?
S3 Cu6 Cu5 48.72(6) . . ?
S3 Cu6 S4 111.66(8) . 2_666 ?
Cu7 S1 Cu2 118.41(9) . 2_666 ?
Cu6 S1 Cu7 112.59(9) . . ?
Cu6 S1 Cu2 86.82(7) . 2_666 ?
C20 S1 Cu7 112.4(2) . . ?
C20 S1 Cu2 112.4(2) . 2_666 ?
C20 S1 Cu6 111.8(2) . . ?
Cu4 S2 Cu5 84.47(7) . . ?
Cu7 S2 Cu4 111.34(8) . . ?
Cu7 S2 Cu5 117.65(9) . . ?
C16 S2 Cu4 116.18(19) . . ?
C16 S2 Cu5 105.1(2) . . ?
C16 S2 Cu7 117.61(19) . . ?
Cu3 S5 Cu5 121.60(9) . . ?
Cu3 S5 Cu2 112.49(9) . . ?
Cu2 S5 Cu5 82.32(7) . . ?
C8 S5 Cu3 113.5(2) . . ?
C8 S5 Cu5 106.6(2) . . ?
C8 S5 Cu2 117.09(19) . . ?
Cu1 S6 Cu4 111.50(8) . 2_666 ?
Cu2 S6 Cu1 117.59(9) . . ?
Cu2 S6 Cu4 89.85(8) . 2_666 ?
C30 S6 Cu1 112.3(2) . . ?
C30 S6 Cu4 112.22(17) . 2_666 ?
C30 S6 Cu2 111.5(2) . . ?
C1 P3 Cu1 108.2(2) . . ?
C1 P3 C52 104.5(3) . . ?
C6 P3 Cu1 118.8(2) . . ?
C6 P3 C1 101.8(3) . . ?
C6 P3 C52 103.6(3) . . ?
C52 P3 Cu1 117.97(19) . . ?
Cu3 S4 Cu4 117.82(9) . . ?
Cu3 S4 Cu6 107.62(9) . 2_666 ?
Cu4 S4 Cu6 92.05(8) . 2_666 ?
C4 S4 Cu3 115.2(2) . . ?
C4 S4 Cu4 117.66(19) . . ?
C4 S4 Cu6 101.10(19) . 2_666 ?
Cu1 S3 Cu5 119.83(9) . . ?
Cu1 S3 Cu6 113.49(9) . . ?
Cu5 S3 Cu6 82.47(7) . . ?
C34 S3 Cu1 115.9(2) . . ?
C34 S3 Cu5 107.8(2) . . ?
C34 S3 Cu6 112.9(2) . . ?
C10 P1 Cu7 116.44(19) . . ?
C10 P1 C61 101.9(3) . . ?
C49 P1 Cu7 110.5(2) . . ?
C49 P1 C10 105.3(3) . . ?
C49 P1 C61 103.3(3) . . ?
C61 P1 Cu7 117.8(2) . . ?
C24 P2 Cu3 116.80(19) . . ?
C24 P2 C42 100.7(3) . . ?
C24 P2 C54 103.1(3) . . ?
C42 P2 Cu3 113.1(2) . . ?
C42 P2 C54 107.0(3) . . ?
C54 P2 Cu3 114.7(2) . . ?
C81 C1 P3 117.0(3) . . ?
C81 C1 C92 120.0 . . ?
C92 C1 P3 123.0(3) . . ?
C1 C81 H81 120.0 . . ?
C23 C81 C1 120.0 . . ?
C23 C81 H81 120.0 . . ?
C81 C23 H23 120.0 . . ?
C89 C23 C81 120.0 . . ?
C89 C23 H23 120.0 . . ?
C23 C89 H89 120.0 . . ?
C23 C89 C9 120.0 . . ?
C9 C89 H89 120.0 . . ?
C89 C9 H9 120.0 . . ?
C89 C9 C92 120.0 . . ?
C92 C9 H9 120.0 . . ?
C1 C92 H92 120.0 . . ?
C9 C92 C1 120.0 . . ?
C9 C92 H92 120.0 . . ?
C80 C4 S4 122.0(3) . . ?
C80 C4 C48 120.0 . . ?
C48 C4 S4 117.9(3) . . ?
C4 C80 H80 120.0 . . ?
C26 C80 C4 120.0 . . ?
C26 C80 H80 120.0 . . ?
C80 C26 H26 120.0 . . ?
C80 C26 C36 120.0 . . ?
C36 C26 H26 120.0 . . ?
C26 C36 C63 120.0 . . ?
C26 C36 C21 120.6(6) . . ?
C63 C36 C21 119.4(6) . . ?
C36 C63 H63 120.0 . . ?
C48 C63 C36 120.0 . . ?
C48 C63 H63 120.0 . . ?
C4 C48 H48 120.0 . . ?
C63 C48 C4 120.0 . . ?
C63 C48 H48 120.0 . . ?
C94 C6 P3 117.7(3) . . ?
C94 C6 C70 120.0 . . ?
C70 C6 P3 122.2(3) . . ?
C6 C94 H94 120.0 . . ?
C6 C94 C83 120.0 . . ?
C83 C94 H94 120.0 . . ?
C94 C83 H83 120.0 . . ?
C94 C83 C13 120.0 . . ?
C13 C83 H83 120.0 . . ?
C83 C13 H13 120.0 . . ?
C35 C13 C83 120.0 . . ?
C35 C13 H13 120.0 . . ?
C13 C35 H35 120.0 . . ?
C70 C35 C13 120.0 . . ?
C70 C35 H35 120.0 . . ?
C6 C70 H70 120.0 . . ?
C35 C70 C6 120.0 . . ?
C35 C70 H70 120.0 . . ?
C90 C8 S5 118.7(3) . . ?
C90 C8 C12 120.0 . . ?
C12 C8 S5 121.0(3) . . ?
C8 C90 H90 120.0 . . ?
C8 C90 C67 120.0 . . ?
C67 C90 H90 120.0 . . ?
C90 C67 H67 120.0 . . ?
C38 C67 C90 120.0 . . ?
C38 C67 H67 120.0 . . ?
C67 C38 C40 120.0 . . ?
C67 C38 C5 119.2(6) . . ?
C40 C38 C5 120.6(6) . . ?
C38 C40 H40 120.0 . . ?
C12 C40 C38 120.0 . . ?
C12 C40 H40 120.0 . . ?
C8 C12 H12 120.0 . . ?
C40 C12 C8 120.0 . . ?
C40 C12 H12 120.0 . . ?
C55 C10 P1 122.3(3) . . ?
C55 C10 C53 120.0 . . ?
C53 C10 P1 117.2(3) . . ?
C10 C55 H55 120.0 . . ?
C39 C55 C10 120.0 . . ?
C39 C55 H55 120.0 . . ?
C55 C39 H39 120.0 . . ?
C43 C39 C55 120.0 . . ?
C43 C39 H39 120.0 . . ?
C39 C43 H43 120.0 . . ?
C39 C43 C2 120.0 . . ?
C2 C43 H43 120.0 . . ?
C43 C2 H2 120.0 . . ?
C53 C2 C43 120.0 . . ?
C53 C2 H2 120.0 . . ?
C10 C53 H53 120.0 . . ?
C2 C53 C10 120.0 . . ?
C2 C53 H53 120.0 . . ?
C22 C14 H14 120.0 . . ?
C22 C14 C30 120.0 . . ?
C30 C14 H14 120.0 . . ?
C14 C22 H22 120.0 . . ?
C14 C22 C32 120.0 . . ?
C32 C22 H22 120.0 . . ?
C22 C32 C11 119.6(5) . . ?
C74 C32 C22 120.0 . . ?
C74 C32 C11 120.3(5) . . ?
C32 C74 H74 120.0 . . ?
C32 C74 C18 120.0 . . ?
C18 C74 H74 120.0 . . ?
C74 C18 H18 120.0 . . ?
C74 C18 C30 120.0 . . ?
C30 C18 H18 120.0 . . ?
C14 C30 S6 118.8(3) . . ?
C18 C30 S6 120.6(3) . . ?
C18 C30 C14 120.0 . . ?
C76 C16 S2 119.6(3) . . ?
C76 C16 C50 120.0 . . ?
C50 C16 S2 120.2(3) . . ?
C16 C76 H76 120.0 . . ?
C16 C76 C86 120.0 . . ?
C86 C76 H76 120.0 . . ?
C76 C86 H86 120.0 . . ?
C51 C86 C76 120.0 . . ?
C51 C86 H86 120.0 . . ?
C86 C51 C75 120.0 . . ?
C86 C51 C93 120.8(6) . . ?
C75 C51 C93 118.8(6) . . ?
C51 C75 H75 120.0 . . ?
C50 C75 C51 120.0 . . ?
C50 C75 H75 120.0 . . ?
C16 C50 H50 120.0 . . ?
C75 C50 C16 120.0 . . ?
C75 C50 H50 120.0 . . ?
C88 C20 S1 120.8(3) . . ?
C88 C20 C17 120.0 . . ?
C17 C20 S1 118.9(3) . . ?
C20 C88 H88 120.0 . . ?
C20 C88 C45 120.0 . . ?
C45 C88 H88 120.0 . . ?
C88 C45 H45 120.0 . . ?
C88 C45 C79 120.0 . . ?
C79 C45 H45 120.0 . . ?
C45 C79 C57 120.0 . . ?
C45 C79 C95 120.5(8) . . ?
C57 C79 C95 119.5(8) . . ?
C79 C57 H57 120.0 . . ?
C17 C57 C79 120.0 . . ?
C17 C57 H57 120.0 . . ?
C20 C17 H17 120.0 . . ?
C57 C17 C20 120.0 . . ?
C57 C17 H17 120.0 . . ?
C66 C24 P2 117.0(3) . . ?
C66 C24 C56 120.0 . . ?
C56 C24 P2 122.9(3) . . ?
C24 C66 H66 120.0 . . ?
C84 C66 C24 120.0 . . ?
C84 C66 H66 120.0 . . ?
C66 C84 H84 120.0 . . ?
C66 C84 C68 120.0 . . ?
C68 C84 H84 120.0 . . ?
C84 C68 H68 120.0 . . ?
C82 C68 C84 120.0 . . ?
C82 C68 H68 120.0 . . ?
C68 C82 H82 120.0 . . ?
C56 C82 C68 120.0 . . ?
C56 C82 H82 120.0 . . ?
C24 C56 H56 120.0 . . ?
C82 C56 C24 120.0 . . ?
C82 C56 H56 120.0 . . ?
C42 C28 H28 120.0 . . ?
C42 C28 C69 120.0 . . ?
C69 C28 H28 120.0 . . ?
C28 C42 P2 123.1(3) . . ?
C96 C42 P2 116.9(3) . . ?
C96 C42 C28 120.0 . . ?
C42 C96 H96 120.0 . . ?
C42 C96 C58 120.0 . . ?
C58 C96 H96 120.0 . . ?
C96 C58 H58 120.0 . . ?
C7 C58 C96 120.0 . . ?
C7 C58 H58 120.0 . . ?
C58 C7 H7 120.0 . . ?
C58 C7 C69 120.0 . . ?
C69 C7 H7 120.0 . . ?
C28 C69 H69 120.0 . . ?
C7 C69 C28 120.0 . . ?
C7 C69 H69 120.0 . . ?
C64 C34 S3 120.7(3) . . ?
C64 C34 C19 120.0 . . ?
C19 C34 S3 119.2(3) . . ?
C34 C64 H64 120.0 . . ?
C25 C64 C34 120.0 . . ?
C25 C64 H64 120.0 . . ?
C64 C25 H25 120.0 . . ?
C64 C25 C27 120.0 . . ?
C27 C25 H25 120.0 . . ?
C25 C27 C91 120.3(6) . . ?
C73 C27 C25 120.0 . . ?
C73 C27 C91 119.7(6) . . ?
C27 C73 H73 120.0 . . ?
C27 C73 C19 120.0 . . ?
C19 C73 H73 120.0 . . ?
C34 C19 H19 120.0 . . ?
C73 C19 C34 120.0 . . ?
C73 C19 H19 120.0 . . ?
C52 C44 H44 120.0 . . ?
C52 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C44 C52 P3 117.8(3) . . ?
C37 C52 P3 122.2(3) . . ?
C37 C52 C44 120.0 . . ?
C52 C37 H37 120.0 . . ?
C29 C37 C52 120.0 . . ?
C29 C37 H37 120.0 . . ?
C37 C29 H29 120.0 . . ?
C37 C29 C78 120.0 . . ?
C78 C29 H29 120.0 . . ?
C29 C78 H78 120.0 . . ?
C46 C78 C29 120.0 . . ?
C46 C78 H78 120.0 . . ?
C44 C46 H46 120.0 . . ?
C78 C46 C44 120.0 . . ?
C78 C46 H46 120.0 . . ?
C60 C54 P2 121.7(3) . . ?
C60 C54 C72 120.0 . . ?
C72 C54 P2 118.1(3) . . ?
C54 C60 H60 120.0 . . ?
C3 C60 C54 120.0 . . ?
C3 C60 H60 120.0 . . ?
C60 C3 H3 120.0 . . ?
C60 C3 C15 120.0 . . ?
C15 C3 H3 120.0 . . ?
C3 C15 H15 120.0 . . ?
C3 C15 C33 120.0 . . ?
C33 C15 H15 120.0 . . ?
C15 C33 H33 120.0 . . ?
C15 C33 C72 120.0 . . ?
C72 C33 H33 120.0 . . ?
C54 C72 H72 120.0 . . ?
C33 C72 C54 120.0 . . ?
C33 C72 H72 120.0 . . ?
C49 C62 H62 120.0 . . ?
C49 C62 C65 120.0 . . ?
C65 C62 H62 120.0 . . ?
C62 C49 P1 122.7(3) . . ?
C62 C49 C31 120.0 . . ?
C31 C49 P1 117.3(3) . . ?
C49 C31 H31 120.0 . . ?
C71 C31 C49 120.0 . . ?
C71 C31 H31 120.0 . . ?
C31 C71 H71 120.0 . . ?
C31 C71 C59 120.0 . . ?
C59 C71 H71 120.0 . . ?
C71 C59 H59 120.0 . . ?
C65 C59 C71 120.0 . . ?
C65 C59 H59 120.0 . . ?
C62 C65 H65 120.0 . . ?
C59 C65 C62 120.0 . . ?
C59 C65 H65 120.0 . . ?
C41 C61 P1 122.2(3) . . ?
C41 C61 C85 120.0 . . ?
C85 C61 P1 117.4(3) . . ?
C61 C41 H41 120.0 . . ?
C77 C41 C61 120.0 . . ?
C77 C41 H41 120.0 . . ?
C41 C77 H77 120.0 . . ?
C41 C77 C87 120.0 . . ?
C87 C77 H77 120.0 . . ?
C77 C87 H87 120.0 . . ?
C47 C87 C77 120.0 . . ?
C47 C87 H87 120.0 . . ?
C87 C47 H47 120.0 . . ?
C87 C47 C85 120.0 . . ?
C85 C47 H47 120.0 . . ?
C61 C85 H85 120.0 . . ?
C47 C85 C61 120.0 . . ?
C47 C85 H85 120.0 . . ?
C38 C5 H5A 109.5 . . ?
C38 C5 H5B 109.5 . . ?
C38 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C36 C21 H21A 109.5 . . ?
C36 C21 H21B 109.5 . . ?
C36 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C11 H11A 109.5 . . ?
C32 C11 H11B 109.5 . . ?
C32 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C91 H91A 109.5 . . ?
C27 C91 H91B 109.5 . . ?
C27 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C93 H93A 109.5 . . ?
C51 C93 H93B 109.5 . . ?
C51 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C79 C95 H95A 109.5 . . ?
C79 C95 H95B 109.5 . . ?
C79 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
Au1 Cu4 2.7906(12) . ?
Au1 Cu4 2.7905(12) 2_666 ?
Au1 Cu5 2.5937(11) 2_666 ?
Au1 Cu5 2.5937(11) . ?
Au1 Cu2 2.7783(12) 2_666 ?
Au1 Cu2 2.7783(12) . ?
Au1 Cu6 2.6608(12) 2_666 ?
Au1 Cu6 2.6608(12) . ?
Sb1 F2 1.867(6) . ?
Sb1 F2 1.868(6) 2_777 ?
Sb1 F3 1.872(7) 2_777 ?
Sb1 F3 1.872(7) . ?
Sb1 F1 1.866(6) 2_777 ?
Sb1 F1 1.866(6) . ?
Cu3 S5 2.263(2) . ?
Cu3 S4 2.250(2) . ?
Cu3 P2 2.202(2) . ?
Cu1 S6 2.286(2) . ?
Cu1 P3 2.211(2) . ?
Cu1 S3 2.257(2) . ?
Cu4 S2 2.284(2) . ?
Cu4 S6 2.293(2) 2_666 ?
Cu4 S4 2.273(2) . ?
Cu5 Cu2 3.0076(16) . ?
Cu5 Cu6 3.0166(16) . ?
Cu5 S2 2.307(2) . ?
Cu5 S5 2.295(2) . ?
Cu5 S3 2.287(2) . ?
Cu7 S1 2.266(2) . ?
Cu7 S2 2.250(2) . ?
Cu7 P1 2.210(2) . ?
Cu2 S1 2.293(2) 2_666 ?
Cu2 S5 2.274(2) . ?
Cu2 S6 2.279(2) . ?
Cu6 S1 2.264(2) . ?
Cu6 S4 2.306(2) 2_666 ?
Cu6 S3 2.290(2) . ?
S1 C20 1.789(4) . ?
S2 C16 1.796(4) . ?
S5 C8 1.791(4) . ?
S6 C30 1.795(4) . ?
P3 C1 1.834(4) . ?
P3 C6 1.828(4) . ?
P3 C52 1.840(4) . ?
S4 C4 1.784(4) . ?
S3 C34 1.791(4) . ?
P1 C10 1.834(4) . ?
P1 C49 1.832(4) . ?
P1 C61 1.857(5) . ?
P2 C24 1.826(4) . ?
P2 C42 1.826(4) . ?
P2 C54 1.840(4) . ?
C1 C81 1.3900 . ?
C1 C92 1.3900 . ?
C81 H81 0.9500 . ?
C81 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C92 1.3900 . ?
C92 H92 0.9500 . ?
C4 C80 1.3900 . ?
C4 C48 1.3900 . ?
C80 H80 0.9500 . ?
C80 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C36 1.3900 . ?
C36 C63 1.3900 . ?
C36 C21 1.521(10) . ?
C63 H63 0.9500 . ?
C63 C48 1.3900 . ?
C48 H48 0.9500 . ?
C6 C94 1.3900 . ?
C6 C70 1.3900 . ?
C94 H94 0.9500 . ?
C94 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C70 1.3900 . ?
C70 H70 0.9500 . ?
C8 C90 1.3900 . ?
C8 C12 1.3900 . ?
C90 H90 0.9500 . ?
C90 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C38 1.3900 . ?
C38 C40 1.3900 . ?
C38 C5 1.523(10) . ?
C40 H40 0.9500 . ?
C40 C12 1.3900 . ?
C12 H12 0.9500 . ?
C10 C55 1.3900 . ?
C10 C53 1.3900 . ?
C55 H55 0.9500 . ?
C55 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C53 1.3900 . ?
C53 H53 0.9500 . ?
C14 H14 0.9500 . ?
C14 C22 1.3900 . ?
C14 C30 1.3900 . ?
C22 H22 0.9500 . ?
C22 C32 1.3900 . ?
C32 C74 1.3900 . ?
C32 C11 1.531(10) . ?
C74 H74 0.9500 . ?
C74 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C30 1.3900 . ?
C16 C76 1.3900 . ?
C16 C50 1.3900 . ?
C76 H76 0.9500 . ?
C76 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C51 1.3900 . ?
C51 C75 1.3900 . ?
C51 C93 1.541(11) . ?
C75 H75 0.9500 . ?
C75 C50 1.3900 . ?
C50 H50 0.9500 . ?
C20 C88 1.3900 . ?
C20 C17 1.3900 . ?
C88 H88 0.9500 . ?
C88 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C79 1.3900 . ?
C79 C57 1.3900 . ?
C79 C95 1.526(12) . ?
C57 H57 0.9500 . ?
C57 C17 1.3900 . ?
C17 H17 0.9500 . ?
C24 C66 1.3900 . ?
C24 C56 1.3900 . ?
C66 H66 0.9500 . ?
C66 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C56 1.3900 . ?
C56 H56 0.9500 . ?
C28 H28 0.9500 . ?
C28 C42 1.3900 . ?
C28 C69 1.3900 . ?
C42 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C69 1.3900 . ?
C69 H69 0.9500 . ?
C34 C64 1.3900 . ?
C34 C19 1.3900 . ?
C64 H64 0.9500 . ?
C64 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C27 1.3900 . ?
C27 C73 1.3900 . ?
C27 C91 1.539(11) . ?
C73 H73 0.9500 . ?
C73 C19 1.3900 . ?
C19 H19 0.9500 . ?
C44 H44 0.9500 . ?
C44 C52 1.3900 . ?
C44 C46 1.3900 . ?
C52 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C46 1.3900 . ?
C46 H46 0.9500 . ?
C54 C60 1.3900 . ?
C54 C72 1.3900 . ?
C60 H60 0.9500 . ?
C60 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C72 1.3900 . ?
C72 H72 0.9500 . ?
C62 H62 0.9500 . ?
C62 C49 1.3900 . ?
C62 C65 1.3900 . ?
C49 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C65 1.3900 . ?
C65 H65 0.9500 . ?
C61 C41 1.3900 . ?
C61 C85 1.3900 . ?
C41 H41 0.9500 . ?
C41 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C85 1.3900 . ?
C85 H85 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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
Cu3 S5 C8 C90 -73.7(3) . . . . ?
Cu3 S5 C8 C12 100.1(3) . . . . ?
Cu3 S4 C4 C80 119.5(3) . . . . ?
Cu3 S4 C4 C48 -59.4(3) . . . . ?
Cu3 P2 C24 C66 45.6(4) . . . . ?
Cu3 P2 C24 C56 -136.0(3) . . . . ?
Cu3 P2 C42 C28 -127.5(3) . . . . ?
Cu3 P2 C42 C96 55.1(4) . . . . ?
Cu3 P2 C54 C60 -122.0(3) . . . . ?
Cu3 P2 C54 C72 52.5(4) . . . . ?
Cu1 S6 C30 C14 58.7(3) . . . . ?
Cu1 S6 C30 C18 -112.2(3) . . . . ?
Cu1 P3 C1 C81 -75.0(3) . . . . ?
Cu1 P3 C1 C92 102.7(4) . . . . ?
Cu1 P3 C6 C94 -30.1(4) . . . . ?
Cu1 P3 C6 C70 152.2(3) . . . . ?
Cu1 P3 C52 C44 -31.2(4) . . . . ?
Cu1 P3 C52 C37 148.8(3) . . . . ?
Cu1 S3 C34 C64 82.1(4) . . . . ?
Cu1 S3 C34 C19 -93.7(4) . . . . ?
Cu4 S2 C16 C76 -174.3(3) . . . . ?
Cu4 S2 C16 C50 1.0(4) . . . . ?
Cu4 S6 C30 C14 -174.7(3) 2_666 . . . ?
Cu4 S6 C30 C18 14.4(4) 2_666 . . . ?
Cu4 S4 C4 C80 -26.5(4) . . . . ?
Cu4 S4 C4 C48 154.6(2) . . . . ?
Cu5 S2 C16 C76 94.4(3) . . . . ?
Cu5 S2 C16 C50 -90.2(3) . . . . ?
Cu5 S5 C8 C90 62.9(3) . . . . ?
Cu5 S5 C8 C12 -123.3(3) . . . . ?
Cu5 S3 C34 C64 -140.5(3) . . . . ?
Cu5 S3 C34 C19 43.7(4) . . . . ?
Cu7 S1 C20 C88 -117.9(3) . . . . ?
Cu7 S1 C20 C17 55.0(4) . . . . ?
Cu7 S2 C16 C76 -38.7(4) . . . . ?
Cu7 S2 C16 C50 136.6(3) . . . . ?
Cu7 P1 C10 C55 -154.0(3) . . . . ?
Cu7 P1 C10 C53 34.4(4) . . . . ?
Cu7 P1 C49 C62 -127.1(3) . . . . ?
Cu7 P1 C49 C31 50.8(4) . . . . ?
Cu7 P1 C61 C41 -158.0(3) . . . . ?
Cu7 P1 C61 C85 29.3(4) . . . . ?
Cu2 S1 C20 C88 18.7(4) 2_666 . . . ?
Cu2 S1 C20 C17 -168.4(3) 2_666 . . . ?
Cu2 S5 C8 C90 152.6(3) . . . . ?
Cu2 S5 C8 C12 -33.6(4) . . . . ?
Cu2 S6 C30 C14 -75.6(3) . . . . ?
Cu2 S6 C30 C18 113.5(3) . . . . ?
Cu6 S1 C20 C88 114.4(3) . . . . ?
Cu6 S1 C20 C17 -72.7(4) . . . . ?
Cu6 S4 C4 C80 -124.8(3) 2_666 . . . ?
Cu6 S4 C4 C48 56.3(3) 2_666 . . . ?
Cu6 S3 C34 C64 -51.3(4) . . . . ?
Cu6 S3 C34 C19 132.9(3) . . . . ?
S1 C20 C88 C45 172.9(5) . . . . ?
S1 C20 C17 C57 -173.0(5) . . . . ?
S2 C16 C76 C86 175.4(4) . . . . ?
S2 C16 C50 C75 -175.4(4) . . . . ?
S5 C8 C90 C67 173.9(4) . . . . ?
S5 C8 C12 C40 -173.7(4) . . . . ?
P3 C1 C81 C23 177.7(5) . . . . ?
P3 C1 C92 C9 -177.6(5) . . . . ?
P3 C6 C94 C83 -177.8(4) . . . . ?
P3 C6 C70 C35 177.7(5) . . . . ?
P3 C52 C37 C29 180.0(4) . . . . ?
S4 C4 C80 C26 -178.9(4) . . . . ?
S4 C4 C48 C63 179.0(4) . . . . ?
S3 C34 C64 C25 -175.7(5) . . . . ?
S3 C34 C19 C73 175.8(5) . . . . ?
P1 C10 C55 C39 -171.3(5) . . . . ?
P1 C10 C53 C2 171.7(4) . . . . ?
P1 C49 C31 C71 -178.0(4) . . . . ?
P1 C61 C41 C77 -172.6(5) . . . . ?
P1 C61 C85 C47 173.0(5) . . . . ?
P2 C24 C66 C84 178.5(4) . . . . ?
P2 C24 C56 C82 -178.4(4) . . . . ?
P2 C42 C96 C58 177.6(4) . . . . ?
P2 C54 C60 C3 174.4(5) . . . . ?
P2 C54 C72 C33 -174.6(4) . . . . ?
C1 P3 C6 C94 -148.7(3) . . . . ?
C1 P3 C6 C70 33.6(4) . . . . ?
C1 P3 C52 C44 89.0(4) . . . . ?
C1 P3 C52 C37 -91.0(4) . . . . ?
C1 C81 C23 C89 0.0 . . . . ?
C81 C1 C92 C9 0.0 . . . . ?
C81 C23 C89 C9 0.0 . . . . ?
C23 C89 C9 C92 0.0 . . . . ?
C89 C9 C92 C1 0.0 . . . . ?
C92 C1 C81 C23 0.0 . . . . ?
C4 C80 C26 C36 0.0 . . . . ?
C80 C4 C48 C63 0.0 . . . . ?
C80 C26 C36 C63 0.0 . . . . ?
C80 C26 C36 C21 -178.6(7) . . . . ?
C26 C36 C63 C48 0.0 . . . . ?
C36 C63 C48 C4 0.0 . . . . ?
C48 C4 C80 C26 0.0 . . . . ?
C6 P3 C1 C81 51.0(4) . . . . ?
C6 P3 C1 C92 -131.4(4) . . . . ?
C6 P3 C52 C44 -164.8(3) . . . . ?
C6 P3 C52 C37 15.2(4) . . . . ?
C6 C94 C83 C13 0.0 . . . . ?
C94 C6 C70 C35 0.0 . . . . ?
C94 C83 C13 C35 0.0 . . . . ?
C83 C13 C35 C70 0.0 . . . . ?
C13 C35 C70 C6 0.0 . . . . ?
C70 C6 C94 C83 0.0 . . . . ?
C8 C90 C67 C38 0.0 . . . . ?
C90 C8 C12 C40 0.0 . . . . ?
C90 C67 C38 C40 0.0 . . . . ?
C90 C67 C38 C5 -175.2(7) . . . . ?
C67 C38 C40 C12 0.0 . . . . ?
C38 C40 C12 C8 0.0 . . . . ?
C12 C8 C90 C67 0.0 . . . . ?
C10 P1 C49 C62 106.3(4) . . . . ?
C10 P1 C49 C31 -75.7(4) . . . . ?
C10 P1 C61 C41 -29.2(5) . . . . ?
C10 P1 C61 C85 158.0(4) . . . . ?
C10 C55 C39 C43 0.0 . . . . ?
C55 C10 C53 C2 0.0 . . . . ?
C55 C39 C43 C2 0.0 . . . . ?
C39 C43 C2 C53 0.0 . . . . ?
C43 C2 C53 C10 0.0 . . . . ?
C53 C10 C55 C39 0.0 . . . . ?
C14 C22 C32 C74 0.0 . . . . ?
C14 C22 C32 C11 177.4(7) . . . . ?
C22 C14 C30 S6 -171.0(4) . . . . ?
C22 C14 C30 C18 0.0 . . . . ?
C22 C32 C74 C18 0.0 . . . . ?
C32 C74 C18 C30 0.0 . . . . ?
C74 C18 C30 S6 170.8(4) . . . . ?
C74 C18 C30 C14 0.0 . . . . ?
C30 C14 C22 C32 0.0 . . . . ?
C16 C76 C86 C51 0.0 . . . . ?
C76 C16 C50 C75 0.0 . . . . ?
C76 C86 C51 C75 0.0 . . . . ?
C76 C86 C51 C93 -172.9(8) . . . . ?
C86 C51 C75 C50 0.0 . . . . ?
C51 C75 C50 C16 0.0 . . . . ?
C50 C16 C76 C86 0.0 . . . . ?
C20 C88 C45 C79 0.0 . . . . ?
C88 C20 C17 C57 0.0 . . . . ?
C88 C45 C79 C57 0.0 . . . . ?
C88 C45 C79 C95 -178.8(9) . . . . ?
C45 C79 C57 C17 0.0 . . . . ?
C79 C57 C17 C20 0.0 . . . . ?
C17 C20 C88 C45 0.0 . . . . ?
C24 P2 C42 C28 107.1(4) . . . . ?
C24 P2 C42 C96 -70.4(4) . . . . ?
C24 P2 C54 C60 6.0(4) . . . . ?
C24 P2 C54 C72 -179.5(3) . . . . ?
C24 C66 C84 C68 0.0 . . . . ?
C66 C24 C56 C82 0.0 . . . . ?
C66 C84 C68 C82 0.0 . . . . ?
C84 C68 C82 C56 0.0 . . . . ?
C68 C82 C56 C24 0.0 . . . . ?
C56 C24 C66 C84 0.0 . . . . ?
C28 C42 C96 C58 0.0 . . . . ?
C42 P2 C24 C66 168.4(3) . . . . ?
C42 P2 C24 C56 -13.1(4) . . . . ?
C42 P2 C54 C60 111.7(4) . . . . ?
C42 P2 C54 C72 -73.8(4) . . . . ?
C42 C28 C69 C7 0.0 . . . . ?
C42 C96 C58 C7 0.0 . . . . ?
C96 C58 C7 C69 0.0 . . . . ?
C58 C7 C69 C28 0.0 . . . . ?
C69 C28 C42 P2 -177.4(5) . . . . ?
C69 C28 C42 C96 0.0 . . . . ?
C34 C64 C25 C27 0.0 . . . . ?
C64 C34 C19 C73 0.0 . . . . ?
C64 C25 C27 C73 0.0 . . . . ?
C64 C25 C27 C91 178.5(9) . . . . ?
C25 C27 C73 C19 0.0 . . . . ?
C27 C73 C19 C34 0.0 . . . . ?
C19 C34 C64 C25 0.0 . . . . ?
C44 C52 C37 C29 0.0 . . . . ?
C52 P3 C1 C81 158.5(3) . . . . ?
C52 P3 C1 C92 -23.8(4) . . . . ?
C52 P3 C6 C94 103.1(4) . . . . ?
C52 P3 C6 C70 -74.7(4) . . . . ?
C52 C44 C46 C78 0.0 . . . . ?
C52 C37 C29 C78 0.0 . . . . ?
C37 C29 C78 C46 0.0 . . . . ?
C29 C78 C46 C44 0.0 . . . . ?
C46 C44 C52 P3 -180.0(4) . . . . ?
C46 C44 C52 C37 0.0 . . . . ?
C54 P2 C24 C66 -81.1(4) . . . . ?
C54 P2 C24 C56 97.3(4) . . . . ?
C54 P2 C42 C28 -0.3(4) . . . . ?
C54 P2 C42 C96 -177.8(3) . . . . ?
C54 C60 C3 C15 0.0 . . . . ?
C60 C54 C72 C33 0.0 . . . . ?
C60 C3 C15 C33 0.0 . . . . ?
C3 C15 C33 C72 0.0 . . . . ?
C15 C33 C72 C54 0.0 . . . . ?
C72 C54 C60 C3 0.0 . . . . ?
C62 C49 C31 C71 0.0 . . . . ?
C49 P1 C10 C55 -31.2(4) . . . . ?
C49 P1 C10 C53 157.3(3) . . . . ?
C49 P1 C61 C41 79.9(5) . . . . ?
C49 P1 C61 C85 -92.9(4) . . . . ?
C49 C62 C65 C59 0.0 . . . . ?
C49 C31 C71 C59 0.0 . . . . ?
C31 C71 C59 C65 0.0 . . . . ?
C71 C59 C65 C62 0.0 . . . . ?
C65 C62 C49 P1 177.9(5) . . . . ?
C65 C62 C49 C31 0.0 . . . . ?
C61 P1 C10 C55 76.3(4) . . . . ?
C61 P1 C10 C53 -95.2(4) . . . . ?
C61 P1 C49 C62 -0.2(4) . . . . ?
C61 P1 C49 C31 177.7(3) . . . . ?
C61 C41 C77 C87 0.0 . . . . ?
C41 C61 C85 C47 0.0 . . . . ?
C41 C77 C87 C47 0.0 . . . . ?
C77 C87 C47 C85 0.0 . . . . ?
C87 C47 C85 C61 0.0 . . . . ?
C85 C61 C41 C77 0.0 . . . . ?
C5 C38 C40 C12 175.1(7) . . . . ?
C21 C36 C63 C48 178.7(7) . . . . ?
C11 C32 C74 C18 -177.4(7) . . . . ?
C91 C27 C73 C19 -178.5(9) . . . . ?
C93 C51 C75 C50 173.0(8) . . . . ?
C95 C79 C57 C17 178.8(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 135 46 '1 CH2Cl2'
