#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309507.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_4309507
loop_
_publ_author_name
'Yan-Dan Chen'
'Li-Yi Zhang'
'Yong-Hai Qin'
'Zhong-Ning Chen'
_publ_section_title
;
Heterovalent AuIII-MI (M = Cu, Ag, Au) Complexes Derived from
Incorporation of [Au(tdt)2]- (tdt = Toluene-3,4-dithiolate) with
[M2(dppm)2]2+ (dppm = Bis(diphenylphosphino)methane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6456
_journal_page_last               6462
_journal_paper_doi               10.1021/ic050542n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum
'C110 H101 Au Cl0.5 Cu8 F3 N0 O4.5 P6 S10 Sb0.5'
_chemical_formula_weight         2842.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4017(3)
_cell_length_b                   33.8460(5)
_cell_length_c                   45.2340(5)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      .90
_cell_volume                     25110.8(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            63434
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .2110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11352
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.327
_refine_ls_extinction_coef       0.00090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16440
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.1219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1252P)²+535.4888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3796
_reflns_number_gt                8472
_reflns_number_total             16440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050542nsi20050602_072423_1.cif
_cod_data_source_block           Compoumd_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum
'C110 H101 Au Cl0.50 Cu8 F3 N0 O4.50 P6 S10 Sb0.50'
_cod_database_code               4309507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.0000 0.90255(17) 0.2500 0.225(4) Uani 1 2 d S . .
Au1 Au 0.47284(6) 0.76747(4) 0.31799(2) 0.0711(4) Uani 1 1 d . . .
Cu1 Cu 0.5092(2) 0.66277(11) 0.34858(7) 0.0772(10) Uani 1 1 d . . .
Cu2 Cu 0.5403(2) 0.68871(11) 0.40392(7) 0.0780(10) Uani 1 1 d . . .
Cu3 Cu 0.61835(19) 0.75888(10) 0.38696(7) 0.0692(9) Uani 1 1 d . . .
Cu4 Cu 0.5532(3) 0.61229(11) 0.42244(8) 0.0939(13) Uani 1 1 d . . .
Cu5 Cu 0.6314(2) 0.71650(11) 0.44913(7) 0.0773(10) Uani 1 1 d . . .
Cu6 Cu 0.6189(2) 0.83362(11) 0.35198(7) 0.0753(10) Uani 1 1 d . . .
Cu7 Cu 0.4527(2) 0.76719(11) 0.39226(7) 0.0750(10) Uani 1 1 d . . .
Cu8 Cu 0.6662(2) 0.75395(11) 0.32394(7) 0.0722(10) Uani 1 1 d . . .
S1 S 0.5748(4) 0.7548(2) 0.28346(14) 0.076(2) Uani 1 1 d . . .
S2 S 0.5137(4) 0.8345(2) 0.31702(16) 0.079(2) Uani 1 1 d . . .
S3 S 0.4329(4) 0.7009(2) 0.31548(15) 0.075(2) Uani 1 1 d . . .
S4 S 0.3705(4) 0.7787(2) 0.35328(16) 0.078(2) Uani 1 1 d . . .
S5 S 0.6627(4) 0.6601(2) 0.42296(14) 0.072(2) Uani 1 1 d . . .
S6 S 0.6245(4) 0.7058(2) 0.35690(14) 0.0608(17) Uani 1 1 d . . .
S7 S 0.5489(4) 0.8169(2) 0.39247(15) 0.073(2) Uani 1 1 d . . .
S8 S 0.6972(4) 0.7675(2) 0.42777(14) 0.075(2) Uani 1 1 d . . .
S9 S 0.4434(5) 0.6391(2) 0.39195(16) 0.085(2) Uani 1 1 d . . .
S10 S 0.4471(5) 0.7256(2) 0.42962(16) 0.080(2) Uani 1 1 d . . .
P1 P 0.5563(6) 0.6045(2) 0.33009(16) 0.083(2) Uani 1 1 d . . .
P2 P 0.5810(7) 0.5592(2) 0.39241(17) 0.095(3) Uani 1 1 d . . .
P3 P 0.5319(6) 0.6119(3) 0.47224(18) 0.096(3) Uani 1 1 d . . .
P4 P 0.5661(5) 0.7019(2) 0.49107(15) 0.073(2) Uani 1 1 d . . .
P5 P 0.7862(4) 0.7827(2) 0.31247(15) 0.073(2) Uani 1 1 d . . .
P6 P 0.7358(5) 0.8625(2) 0.33932(16) 0.074(2) Uani 1 1 d . . .
F1 F 0.107(3) 0.8978(16) 0.2608(12) 0.35(3) Uiso 1 1 d . . .
F2 F -0.028(3) 0.9400(16) 0.2744(11) 0.33(2) Uiso 1 1 d . . .
F3 F -0.023(2) 0.8664(11) 0.2778(9) 0.244(15) Uiso 1 1 d . . .
O01 O 0.442(2) 1.0110(10) 0.4313(7) 0.179(12) Uiso 1 1 d . . .
C1 C 0.621(2) 0.5713(8) 0.3547(7) 0.099(10) Uani 1 1 d . . .
H1A H 0.6299 0.5466 0.3442 0.118 Uiso 1 1 calc R . .
H1B H 0.6740 0.5838 0.3570 0.118 Uiso 1 1 calc R . .
C2 C 0.497(2) 0.6583(8) 0.4914(5) 0.091(10) Uani 1 1 d . . .
H2A H 0.4458 0.6663 0.4825 0.109 Uiso 1 1 calc R . .
H2B H 0.4858 0.6518 0.5118 0.109 Uiso 1 1 calc R . .
C3 C 0.7859(18) 0.8365(8) 0.3079(5) 0.081(9) Uani 1 1 d . . .
H3A H 0.7576 0.8431 0.2897 0.098 Uiso 1 1 calc R . .
H3B H 0.8417 0.8457 0.3061 0.098 Uiso 1 1 calc R . .
C11 C 0.5944(17) 0.8027(10) 0.2691(7) 0.087(9) Uani 1 1 d . . .
C12 C 0.568(2) 0.8368(9) 0.2829(6) 0.084(9) Uani 1 1 d . . .
C13 C 0.5860(19) 0.8736(11) 0.2720(6) 0.100(7) Uani 1 1 d . . .
H13A H 0.5677 0.8963 0.2815 0.120 Uiso 1 1 calc R . .
C14 C 0.634(2) 0.8761(11) 0.2451(7) 0.100(7) Uani 1 1 d D . .
C15 C 0.668(2) 0.8424(11) 0.2301(6) 0.100(7) Uani 1 1 d D . .
C16 C 0.6410(16) 0.8076(11) 0.2429(6) 0.098(11) Uani 1 1 d . . .
H16A H 0.6548 0.7845 0.2329 0.117 Uiso 1 1 calc R . .
C17 C 0.644(5) 0.9171(14) 0.2331(18) 0.19(3) Uani 0.50 1 d PD . .
H17A H 0.6761 0.9162 0.2152 0.289 Uiso 0.50 1 calc PR . .
H17B H 0.6718 0.9333 0.2474 0.289 Uiso 0.50 1 calc PR . .
H17C H 0.5917 0.9282 0.2288 0.289 Uiso 0.50 1 calc PR . .
C17' C 0.726(5) 0.847(3) 0.2046(14) 0.19(3) Uani 0.50 1 d PD . .
H17D H 0.7340 0.8745 0.2005 0.289 Uiso 0.50 1 calc PR . .
H17E H 0.7039 0.8342 0.1875 0.289 Uiso 0.50 1 calc PR . .
H17F H 0.7776 0.8351 0.2095 0.289 Uiso 0.50 1 calc PR . .
C21 C 0.3059(16) 0.7353(8) 0.3490(6) 0.084(9) Uani 1 1 d D . .
C22 C 0.3337(16) 0.7032(8) 0.3332(5) 0.076(8) Uani 1 1 d D . .
C23 C 0.2839(16) 0.6708(9) 0.3296(6) 0.087(9) Uani 1 1 d D . .
H23A H 0.3031 0.6495 0.3186 0.105 Uiso 1 1 calc R . .
C24 C 0.2066(16) 0.6686(10) 0.3416(7) 0.102(11) Uani 1 1 d D . .
C25 C 0.1806(19) 0.7011(11) 0.3577(8) 0.110(12) Uani 1 1 d D . .
C26 C 0.2305(16) 0.7330(11) 0.3623(7) 0.104(11) Uani 1 1 d D . .
H26A H 0.2132 0.7534 0.3746 0.125 Uiso 1 1 calc R . .
C27 C 0.148(3) 0.6347(13) 0.3386(11) 0.135(19) Uani 0.75 1 d PD . .
H27A H 0.0988 0.6407 0.3490 0.202 Uiso 0.75 1 calc PR . .
H27B H 0.1725 0.6113 0.3467 0.202 Uiso 0.75 1 calc PR . .
H27C H 0.1364 0.6305 0.3180 0.202 Uiso 0.75 1 calc PR . .
C27' C 0.097(4) 0.694(5) 0.370(3) 0.135(19) Uani 0.25 1 d PD . .
H27D H 0.0799 0.7164 0.3813 0.202 Uiso 0.25 1 calc PR . .
H27E H 0.0981 0.6710 0.3825 0.202 Uiso 0.25 1 calc PR . .
H27F H 0.0594 0.6895 0.3540 0.202 Uiso 0.25 1 calc PR . .
C31 C 0.7339(18) 0.6615(9) 0.3928(5) 0.078(9) Uani 1 1 d . . .
C32 C 0.807(2) 0.6424(10) 0.3967(7) 0.105(11) Uani 1 1 d . . .
H32A H 0.8205 0.6331 0.4155 0.126 Uiso 1 1 calc R . .
C33 C 0.863(2) 0.6364(12) 0.3737(10) 0.131(15) Uani 1 1 d D . .
C34 C 0.845(2) 0.6527(14) 0.3458(9) 0.142(17) Uani 1 1 d D . .
C35 C 0.7710(16) 0.6725(9) 0.3421(6) 0.083(9) Uani 1 1 d . . .
H35A H 0.7584 0.6826 0.3235 0.099 Uiso 1 1 calc R . .
C36 C 0.7152(17) 0.6780(8) 0.3650(6) 0.079(8) Uani 1 1 d . . .
C37' C 0.906(4) 0.649(3) 0.3213(14) 0.20(4) Uani 0.50 1 d PD . .
H37A H 0.9512 0.6334 0.3280 0.305 Uiso 0.50 1 calc PR . .
H37B H 0.9245 0.6746 0.3155 0.305 Uiso 0.50 1 calc PR . .
H37C H 0.8808 0.6360 0.3046 0.305 Uiso 0.50 1 calc PR . .
C37 C 0.931(5) 0.607(3) 0.3783(17) 0.20(4) Uani 0.50 1 d PD . .
H37D H 0.9358 0.6015 0.3990 0.305 Uiso 0.50 1 calc PR . .
H37E H 0.9815 0.6188 0.3715 0.305 Uiso 0.50 1 calc PR . .
H37F H 0.9201 0.5837 0.3675 0.305 Uiso 0.50 1 calc PR . .
C41 C 0.5946(14) 0.8327(7) 0.4269(5) 0.065(7) Uani 1 1 d D . .
C42 C 0.6569(13) 0.8128(8) 0.4412(4) 0.075(9) Uani 1 1 d D . .
C43 C 0.6879(18) 0.8299(10) 0.4666(5) 0.109(12) Uani 1 1 d D . .
H43A H 0.7280 0.8168 0.4774 0.131 Uiso 1 1 calc R . .
C44 C 0.660(2) 0.8663(10) 0.4762(8) 0.140(19) Uani 1 1 d D . .
C45 C 0.595(3) 0.8862(12) 0.4631(8) 0.147(18) Uani 1 1 d D . .
C46 C 0.564(2) 0.8680(9) 0.4380(7) 0.120(13) Uani 1 1 d D . .
H46A H 0.5210 0.8800 0.4282 0.144 Uiso 1 1 calc R . .
C47 C 0.564(5) 0.9230(15) 0.4778(18) 0.19(3) Uani 0.50 1 d PD . .
H47A H 0.5980 0.9292 0.4945 0.284 Uiso 0.50 1 calc PR . .
H47B H 0.5093 0.9188 0.4843 0.284 Uiso 0.50 1 calc PR . .
H47C H 0.5657 0.9445 0.4640 0.284 Uiso 0.50 1 calc PR . .
C47' C 0.705(4) 0.878(3) 0.5037(9) 0.19(3) Uani 0.50 1 d PD . .
H47D H 0.6858 0.9029 0.5105 0.284 Uiso 0.50 1 calc PR . .
H47E H 0.7621 0.8792 0.4995 0.284 Uiso 0.50 1 calc PR . .
H47F H 0.6954 0.8582 0.5188 0.284 Uiso 0.50 1 calc PR . .
C51 C 0.3573(15) 0.6598(9) 0.4102(6) 0.068(8) Uani 1 1 d . . .
C52 C 0.359(2) 0.6955(10) 0.4253(6) 0.095(10) Uani 1 1 d . . .
C53 C 0.2898(19) 0.7095(10) 0.4417(7) 0.091(9) Uani 1 1 d . . .
H53A H 0.2920 0.7319 0.4536 0.109 Uiso 1 1 calc R . .
C54 C 0.218(2) 0.6868(14) 0.4387(8) 0.111(12) Uani 1 1 d D . .
C55 C 0.216(3) 0.6523(17) 0.4228(10) 0.15(2) Uani 1 1 d D . .
C56 C 0.288(2) 0.6391(12) 0.4087(7) 0.109(12) Uani 1 1 d . . .
H56A H 0.2866 0.6155 0.3982 0.130 Uiso 1 1 calc R . .
C57' C 0.132(3) 0.635(2) 0.4242(11) 0.10(2) Uani 0.50 1 d PD . .
H57A H 0.0964 0.6522 0.4353 0.149 Uiso 0.50 1 calc PR . .
H57B H 0.1338 0.6096 0.4337 0.149 Uiso 0.50 1 calc PR . .
H57C H 0.1106 0.6319 0.4045 0.149 Uiso 0.50 1 calc PR . .
C57 C 0.137(3) 0.696(3) 0.4521(15) 0.13(3) Uani 0.50 1 d PD . .
H57D H 0.0983 0.6765 0.4468 0.200 Uiso 0.50 1 calc PR . .
H57E H 0.1190 0.7217 0.4450 0.200 Uiso 0.50 1 calc PR . .
H57F H 0.1424 0.6975 0.4733 0.200 Uiso 0.50 1 calc PR . .
C111 C 0.6234(16) 0.6098(8) 0.2972(6) 0.078(8) Uani 1 1 d D . .
C112 C 0.604(2) 0.6371(10) 0.2767(7) 0.114(12) Uani 1 1 d D . .
H11A H 0.5579 0.6528 0.2796 0.137 Uiso 1 1 calc R . .
C113 C 0.649(3) 0.6422(14) 0.2520(8) 0.16(2) Uani 1 1 d D . .
H11B H 0.6332 0.6603 0.2376 0.195 Uiso 1 1 calc R . .
C114 C 0.718(2) 0.6208(11) 0.2485(6) 0.119(13) Uani 1 1 d D . .
H11C H 0.7482 0.6226 0.2312 0.143 Uiso 1 1 calc R . .
C115 C 0.742(3) 0.5968(12) 0.2707(8) 0.145(17) Uani 1 1 d D . .
H11D H 0.7932 0.5849 0.2696 0.174 Uiso 1 1 calc R . .
C116 C 0.6940(19) 0.5894(12) 0.2943(7) 0.125(14) Uani 1 1 d D . .
H11E H 0.7090 0.5707 0.3083 0.150 Uiso 1 1 calc R . .
C121 C 0.471(2) 0.5719(8) 0.3163(7) 0.103(12) Uani 1 1 d D . .
C122 C 0.481(2) 0.5455(10) 0.2938(7) 0.109(12) Uani 1 1 d D . .
H12A H 0.5309 0.5439 0.2842 0.130 Uiso 1 1 calc R . .
C123 C 0.419(3) 0.5210(12) 0.2848(8) 0.16(2) Uani 1 1 d D . .
H12B H 0.4279 0.5012 0.2710 0.187 Uiso 1 1 calc R . .
C124 C 0.346(3) 0.5264(15) 0.2962(9) 0.137(17) Uani 1 1 d D . .
H12C H 0.3021 0.5122 0.2886 0.164 Uiso 1 1 calc R . .
C125 C 0.332(2) 0.5513(12) 0.3183(9) 0.127(14) Uani 1 1 d D . .
H12D H 0.2806 0.5533 0.3267 0.152 Uiso 1 1 calc R . .
C126 C 0.396(2) 0.5744(11) 0.3290(8) 0.108(12) Uani 1 1 d D . .
H12E H 0.3869 0.5915 0.3447 0.130 Uiso 1 1 calc R . .
C131 C 0.670(3) 0.5254(12) 0.4031(8) 0.197(11) Uani 1 1 d D . .
C132 C 0.745(3) 0.5418(11) 0.4040(7) 0.197(11) Uani 1 1 d D . .
H13B H 0.7520 0.5679 0.3979 0.237 Uiso 1 1 calc R . .
C133 C 0.813(3) 0.5210(12) 0.4135(8) 0.197(11) Uani 1 1 d D . .
H13C H 0.8638 0.5328 0.4140 0.237 Uiso 1 1 calc R . .
C134 C 0.803(3) 0.4842(13) 0.4217(9) 0.197(11) Uani 1 1 d D . .
H13D H 0.8482 0.4701 0.4279 0.237 Uiso 1 1 calc R . .
C135 C 0.731(3) 0.4661(12) 0.4217(9) 0.197(11) Uani 1 1 d D . .
H13E H 0.7269 0.4398 0.4275 0.237 Uiso 1 1 calc R . .
C136 C 0.663(3) 0.4873(12) 0.4128(9) 0.197(11) Uani 1 1 d D . .
H13F H 0.6121 0.4754 0.4135 0.237 Uiso 1 1 calc R . .
C141 C 0.4937(14) 0.5237(5) 0.3861(3) 0.124(14) Uani 1 1 d G . .
C142 C 0.4242(12) 0.5248(6) 0.4036(4) 0.20(3) Uani 1 1 d G . .
H14A H 0.4205 0.5428 0.4191 0.235 Uiso 1 1 calc R . .
C143 C 0.3603(14) 0.4988(8) 0.3982(5) 0.26(4) Uani 1 1 d G . .
H14B H 0.3138 0.4995 0.4099 0.310 Uiso 1 1 calc R . .
C144 C 0.3659(17) 0.4718(7) 0.3751(5) 0.23(4) Uani 1 1 d G . .
H14C H 0.3231 0.4544 0.3714 0.275 Uiso 1 1 calc R . .
C145 C 0.4354(18) 0.4708(6) 0.3575(4) 0.18(2) Uani 1 1 d G . .
H14D H 0.4391 0.4527 0.3421 0.216 Uiso 1 1 calc R . .
C146 C 0.4993(16) 0.4967(6) 0.3630(4) 0.154(18) Uani 1 1 d G . .
H14E H 0.5458 0.4960 0.3512 0.185 Uiso 1 1 calc R . .
C151 C 0.6217(14) 0.5967(4) 0.4953(4) 0.105(12) Uani 1 1 d G . .
C152 C 0.6207(16) 0.5956(6) 0.5260(4) 0.147(18) Uani 1 1 d G . .
H15A H 0.5741 0.6032 0.5362 0.176 Uiso 1 1 calc R . .
C153 C 0.6895(17) 0.5833(6) 0.5414(4) 0.18(3) Uani 1 1 d G . .
H15B H 0.6888 0.5826 0.5620 0.211 Uiso 1 1 calc R . .
C154 C 0.7592(16) 0.5720(6) 0.5261(5) 0.21(3) Uani 1 1 d G . .
H15C H 0.8052 0.5638 0.5364 0.255 Uiso 1 1 calc R . .
C155 C 0.7601(13) 0.5731(7) 0.4954(5) 0.164(19) Uani 1 1 d G . .
H15D H 0.8068 0.5655 0.4852 0.197 Uiso 1 1 calc R . .
C156 C 0.6914(12) 0.5854(5) 0.4800(4) 0.131(14) Uani 1 1 d G . .
H15E H 0.6920 0.5861 0.4594 0.157 Uiso 1 1 calc R . .
C161 C 0.4463(9) 0.5787(3) 0.4829(3) 0.130(15) Uani 1 1 d GD . .
C162 C 0.3723(9) 0.5853(4) 0.4687(3) 0.19(2) Uani 1 1 d GD . .
H16B H 0.3669 0.6063 0.4556 0.225 Uiso 1 1 calc R . .
C163 C 0.3063(10) 0.5606(5) 0.4743(3) 0.224(19) Uani 1 1 d GD . .
H16C H 0.2568 0.5650 0.4648 0.269 Uiso 1 1 calc R . .
C164 C 0.3144(11) 0.5293(4) 0.4940(4) 0.224(19) Uani 1 1 d GD . .
H16D H 0.2702 0.5128 0.4977 0.269 Uiso 1 1 calc R . .
C165 C 0.3884(11) 0.5227(4) 0.5081(4) 0.224(19) Uani 1 1 d GD . .
H16E H 0.3937 0.5018 0.5213 0.269 Uiso 1 1 calc R . .
C166 C 0.4543(10) 0.5474(3) 0.5026(3) 0.20(3) Uani 1 1 d GD . .
H16F H 0.5038 0.5430 0.5120 0.243 Uiso 1 1 calc R . .
C171 C 0.4962(6) 0.7422(3) 0.5052(2) 0.073(8) Uani 1 1 d G . .
C172 C 0.4261(6) 0.7362(3) 0.5219(2) 0.092(9) Uani 1 1 d G . .
H17G H 0.4095 0.7106 0.5264 0.111 Uiso 1 1 calc R . .
C173 C 0.3808(7) 0.7683(4) 0.5317(3) 0.107(12) Uani 1 1 d G . .
H17H H 0.3339 0.7642 0.5428 0.129 Uiso 1 1 calc R . .
C174 C 0.4056(8) 0.8065(3) 0.5248(3) 0.127(14) Uani 1 1 d G . .
H17I H 0.3753 0.8280 0.5314 0.152 Uiso 1 1 calc R . .
C175 C 0.4757(7) 0.8125(3) 0.5082(3) 0.142(17) Uani 1 1 d G . .
H17J H 0.4923 0.8381 0.5036 0.170 Uiso 1 1 calc R . .
C176 C 0.5210(6) 0.7804(3) 0.4983(2) 0.133(15) Uani 1 1 d G . .
H17K H 0.5679 0.7845 0.4872 0.159 Uiso 1 1 calc R . .
C181 C 0.6354(6) 0.6917(3) 0.52237(18) 0.101(11) Uani 1 1 d G . .
C182 C 0.6072(7) 0.6891(3) 0.55127(18) 0.096(10) Uani 1 1 d G . .
H18A H 0.5517 0.6912 0.5552 0.115 Uiso 1 1 calc R . .
C183 C 0.6619(8) 0.6834(4) 0.57435(19) 0.111(12) Uani 1 1 d G . .
H18B H 0.6430 0.6816 0.5937 0.133 Uiso 1 1 calc R . .
C184 C 0.7449(7) 0.6803(4) 0.5685(2) 0.129(14) Uani 1 1 d G . .
H18C H 0.7815 0.6765 0.5839 0.155 Uiso 1 1 calc R . .
C185 C 0.7731(7) 0.6829(4) 0.5396(2) 0.130(13) Uani 1 1 d G . .
H18D H 0.8286 0.6808 0.5357 0.156 Uiso 1 1 calc R . .
C186 C 0.7184(6) 0.6886(3) 0.5165(2) 0.112(12) Uani 1 1 d G . .
H18E H 0.7373 0.6903 0.4972 0.135 Uiso 1 1 calc R . .
C191 C 0.8736(10) 0.7737(5) 0.3376(3) 0.075(8) Uani 1 1 d RD . .
C192 C 0.9531(10) 0.7846(6) 0.3308(3) 0.137(16) Uani 1 1 d RD . .
H19A H 0.9665 0.7954 0.3126 0.165 Uiso 1 1 d R . .
C193 C 1.0126(17) 0.7793(7) 0.3519(6) 0.139(16) Uani 1 1 d D . .
H19B H 1.0660 0.7866 0.3476 0.167 Uiso 1 1 calc R . .
C194 C 0.9950(19) 0.7634(9) 0.3794(7) 0.116(13) Uani 1 1 d D . .
H19C H 1.0370 0.7597 0.3930 0.140 Uiso 1 1 calc R . .
C195 C 0.9170(17) 0.7530(12) 0.3871(6) 0.120(14) Uani 1 1 d D . .
H19D H 0.90(2) 0.740(10) 0.407(8) 0.144 Uiso 1 1 d . . .
C196 C 0.8576(17) 0.7592(9) 0.3657(4) 0.106(11) Uani 1 1 d D . .
H19E H 0.8039 0.7532 0.3705 0.127 Uiso 1 1 calc R . .
C201 C 0.8179(9) 0.7669(4) 0.2751(3) 0.158(7) Uani 1 1 d G . .
C202 C 0.8021(11) 0.7279(4) 0.2672(3) 0.158(7) Uani 1 1 d G . .
H20A H 0.7741 0.7114 0.2801 0.190 Uiso 1 1 calc R . .
C203 C 0.8281(12) 0.7137(5) 0.2399(3) 0.158(7) Uani 1 1 d G . .
H20B H 0.8175 0.6876 0.2346 0.190 Uiso 1 1 calc R . .
C204 C 0.8698(12) 0.7383(5) 0.2206(3) 0.158(7) Uani 1 1 d G . .
H20C H 0.8872 0.7288 0.2024 0.190 Uiso 1 1 calc R . .
C205 C 0.8856(11) 0.7773(5) 0.2285(3) 0.158(7) Uani 1 1 d G . .
H20D H 0.9136 0.7938 0.2156 0.190 Uiso 1 1 calc R . .
C206 C 0.8596(9) 0.7915(4) 0.2557(2) 0.158(7) Uani 1 1 d G . .
H20E H 0.8702 0.8176 0.2610 0.190 Uiso 1 1 calc R . .
C211 C 0.8171(7) 0.8683(3) 0.3678(2) 0.077(8) Uani 1 1 d G . .
C212 C 0.8944(7) 0.8820(3) 0.3606(2) 0.139(17) Uani 1 1 d G . .
H21A H 0.9063 0.8890 0.3412 0.167 Uiso 1 1 calc R . .
C213 C 0.9540(8) 0.8852(4) 0.3823(3) 0.136(15) Uani 1 1 d G . .
H21B H 1.0057 0.8944 0.3774 0.163 Uiso 1 1 calc R . .
C214 C 0.9362(11) 0.8747(4) 0.4113(3) 0.105(12) Uani 1 1 d G . .
H21C H 0.9760 0.8769 0.4258 0.126 Uiso 1 1 calc R . .
C215 C 0.8589(12) 0.8610(4) 0.4186(2) 0.146(17) Uani 1 1 d G . .
H21D H 0.8470 0.8540 0.4380 0.175 Uiso 1 1 calc R . .
C216 C 0.7993(10) 0.8578(4) 0.3968(2) 0.116(13) Uani 1 1 d G . .
H21E H 0.7476 0.8486 0.4017 0.139 Uiso 1 1 calc R . .
C221 C 0.7227(8) 0.9140(3) 0.3270(3) 0.093(10) Uani 1 1 d G . .
C222 C 0.7701(10) 0.9309(3) 0.3049(3) 0.122(13) Uani 1 1 d G . .
H22A H 0.8111 0.9162 0.2959 0.147 Uiso 1 1 calc R . .
C223 C 0.7561(13) 0.9697(3) 0.2962(3) 0.17(2) Uani 1 1 d G . .
H22B H 0.7879 0.9810 0.2814 0.201 Uiso 1 1 calc R . .
C224 C 0.6948(13) 0.9916(4) 0.3096(4) 0.152(18) Uani 1 1 d G . .
H22C H 0.6855 1.0176 0.3037 0.183 Uiso 1 1 calc R . .
C225 C 0.6474(11) 0.9748(4) 0.3317(4) 0.168(19) Uani 1 1 d G . .
H22D H 0.6063 0.9895 0.3407 0.202 Uiso 1 1 calc R . .
C226 C 0.6613(8) 0.9360(4) 0.3404(3) 0.141(15) Uani 1 1 d G . .
H22E H 0.6296 0.9247 0.3552 0.169 Uiso 1 1 calc R . .
O02 O 0.638(5) 0.909(2) 0.1259(17) 0.43(4) Uiso 1 1 d . . .
O03 O 0.5000 1.0000 0.5000 0.61(10) Uiso 1 2 d S . .
Cl Cl 1.0000 0.5644(10) 0.2500 0.400 Uiso 1 2 d SD . .
O1 O 0.987(7) 0.547(4) 0.2221(14) 0.400 Uiso 0.50 1 d PD . .
O2 O 0.925(4) 0.566(3) 0.265(2) 0.400 Uiso 0.50 1 d PD . .
O3 O 1.029(6) 0.6034(14) 0.246(3) 0.400 Uiso 0.50 1 d PD . .
O4 O 1.055(5) 0.542(4) 0.267(2) 0.400 Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
F2 Sb F2 87(3) 3 . ?
F2 Sb F3 90(2) 3 3 ?
F2 Sb F3 174(2) . 3 ?
F2 Sb F3 174(2) 3 . ?
F2 Sb F3 90(2) . . ?
F3 Sb F3 94(2) 3 . ?
F2 Sb F1 89(2) 3 . ?
F2 Sb F1 99(2) . . ?
F3 Sb F1 86(2) 3 . ?
F3 Sb F1 87(2) . . ?
F2 Sb F1 99(2) 3 3 ?
F2 Sb F1 89(2) . 3 ?
F3 Sb F1 87(2) 3 3 ?
F3 Sb F1 86(2) . 3 ?
F1 Sb F1 170(3) . 3 ?
S1 Au1 S4 178.6(3) . . ?
S1 Au1 S3 89.5(3) . . ?
S4 Au1 S3 89.3(3) . . ?
S1 Au1 S2 87.7(3) . . ?
S4 Au1 S2 93.4(3) . . ?
S3 Au1 S2 176.2(2) . . ?
S1 Au1 Cu8 47.27(17) . . ?
S4 Au1 Cu8 132.15(18) . . ?
S3 Au1 Cu8 98.20(19) . . ?
S2 Au1 Cu8 81.88(19) . . ?
P1 Cu1 S3 115.1(3) . . ?
P1 Cu1 S9 99.5(3) . . ?
S3 Cu1 S9 118.1(3) . . ?
P1 Cu1 S6 108.3(3) . . ?
S3 Cu1 S6 100.7(3) . . ?
S9 Cu1 S6 115.5(3) . . ?
P1 Cu1 Cu2 123.9(3) . . ?
S3 Cu1 Cu2 121.0(2) . . ?
S9 Cu1 Cu2 55.3(2) . . ?
S6 Cu1 Cu2 60.78(18) . . ?
S10 Cu2 S9 93.1(3) . . ?
S10 Cu2 S5 126.8(3) . . ?
S9 Cu2 S5 111.0(3) . . ?
S10 Cu2 S6 130.3(3) . . ?
S9 Cu2 S6 109.1(3) . . ?
S5 Cu2 S6 86.5(2) . . ?
S10 Cu2 Cu1 121.4(3) . . ?
S9 Cu2 Cu1 55.4(2) . . ?
S5 Cu2 Cu1 111.2(2) . . ?
S6 Cu2 Cu1 54.19(18) . . ?
S10 Cu2 Cu5 78.1(2) . . ?
S9 Cu2 Cu5 142.1(2) . . ?
S5 Cu2 Cu5 53.4(2) . . ?
S6 Cu2 Cu5 104.4(2) . . ?
Cu1 Cu2 Cu5 156.80(17) . . ?
S10 Cu2 Cu4 114.4(2) . . ?
S9 Cu2 Cu4 56.7(2) . . ?
S5 Cu2 Cu4 55.9(2) . . ?
S6 Cu2 Cu4 114.9(2) . . ?
Cu1 Cu2 Cu4 89.49(15) . . ?
Cu5 Cu2 Cu4 93.15(16) . . ?
S10 Cu2 Cu3 88.9(2) . . ?
S9 Cu2 Cu3 147.3(3) . . ?
S5 Cu2 Cu3 93.4(2) . . ?
S6 Cu2 Cu3 49.11(18) . . ?
Cu1 Cu2 Cu3 96.20(15) . . ?
Cu5 Cu2 Cu3 70.12(13) . . ?
Cu4 Cu2 Cu3 148.42(18) . . ?
S6 Cu3 S8 124.5(3) . . ?
S6 Cu3 S7 140.6(3) . . ?
S8 Cu3 S7 94.8(3) . . ?
S6 Cu3 Cu7 100.3(2) . . ?
S8 Cu3 Cu7 118.7(2) . . ?
S7 Cu3 Cu7 53.7(2) . . ?
S6 Cu3 Cu2 60.72(19) . . ?
S8 Cu3 Cu2 98.4(2) . . ?
S7 Cu3 Cu2 118.1(2) . . ?
Cu7 Cu3 Cu2 67.10(13) . . ?
S6 Cu3 Cu8 50.40(18) . . ?
S8 Cu3 Cu8 129.7(2) . . ?
S7 Cu3 Cu8 106.6(2) . . ?
Cu7 Cu3 Cu8 110.63(14) . . ?
Cu2 Cu3 Cu8 109.65(15) . . ?
S6 Cu3 Cu6 110.8(2) . . ?
S8 Cu3 Cu6 108.7(2) . . ?
S7 Cu3 Cu6 48.0(2) . . ?
Cu7 Cu3 Cu6 87.83(13) . . ?
Cu2 Cu3 Cu6 149.79(15) . . ?
Cu8 Cu3 Cu6 62.38(11) . . ?
P3 Cu4 P2 127.6(3) . . ?
P3 Cu4 S5 96.2(3) . . ?
P2 Cu4 S5 112.4(4) . . ?
P3 Cu4 S9 116.6(4) . . ?
P2 Cu4 S9 95.9(3) . . ?
S5 Cu4 S9 107.7(3) . . ?
P3 Cu4 Cu2 107.3(3) . . ?
P2 Cu4 Cu2 125.1(2) . . ?
S5 Cu4 Cu2 54.9(2) . . ?
S9 Cu4 Cu2 54.4(2) . . ?
P4 Cu5 S8 139.7(3) . . ?
P4 Cu5 S5 111.1(3) . . ?
S8 Cu5 S5 107.9(3) . . ?
P4 Cu5 Cu2 107.5(3) . . ?
S8 Cu5 Cu2 101.9(2) . . ?
S5 Cu5 Cu2 56.3(2) . . ?
P6 Cu6 S7 139.8(3) . . ?
P6 Cu6 S2 117.1(3) . . ?
S7 Cu6 S2 100.3(3) . . ?
P6 Cu6 Cu3 120.7(2) . . ?
S7 Cu6 Cu3 49.4(2) . . ?
S2 Cu6 Cu3 111.5(2) . . ?
S10 Cu7 S4 133.4(3) . . ?
S10 Cu7 S7 119.4(3) . . ?
S4 Cu7 S7 106.7(3) . . ?
S10 Cu7 Cu3 92.4(2) . . ?
S4 Cu7 Cu3 122.8(2) . . ?
S7 Cu7 Cu3 52.9(2) . . ?
P5 Cu8 S6 135.2(3) . . ?
P5 Cu8 S1 111.7(3) . . ?
S6 Cu8 S1 108.7(3) . . ?
P5 Cu8 Cu3 115.4(2) . . ?
S6 Cu8 Cu3 48.73(19) . . ?
S1 Cu8 Cu3 125.2(2) . . ?
P5 Cu8 Au1 141.3(2) . . ?
S6 Cu8 Au1 82.10(18) . . ?
S1 Cu8 Au1 46.27(19) . . ?
Cu3 Cu8 Au1 79.13(10) . . ?
C11 S1 Au1 102.0(11) . . ?
C11 S1 Cu8 100.4(9) . . ?
Au1 S1 Cu8 86.5(2) . . ?
C12 S2 Cu6 102.4(10) . . ?
C12 S2 Au1 101.6(10) . . ?
Cu6 S2 Au1 100.6(3) . . ?
C22 S3 Cu1 102.7(9) . . ?
C22 S3 Au1 100.8(9) . . ?
Cu1 S3 Au1 110.4(3) . . ?
C21 S4 Cu7 107.0(9) . . ?
C21 S4 Au1 102.3(9) . . ?
Cu7 S4 Au1 94.4(3) . . ?
C31 S5 Cu5 120.9(10) . . ?
C31 S5 Cu2 105.2(9) . . ?
Cu5 S5 Cu2 70.3(2) . . ?
C31 S5 Cu4 119.6(10) . . ?
Cu5 S5 Cu4 113.2(3) . . ?
Cu2 S5 Cu4 69.1(2) . . ?
C36 S6 Cu3 109.3(10) . . ?
C36 S6 Cu8 104.8(9) . . ?
Cu3 S6 Cu8 80.9(2) . . ?
C36 S6 Cu1 111.3(10) . . ?
Cu3 S6 Cu1 122.6(3) . . ?
Cu8 S6 Cu1 123.8(3) . . ?
C36 S6 Cu2 99.0(9) . . ?
Cu3 S6 Cu2 70.2(2) . . ?
Cu8 S6 Cu2 147.3(3) . . ?
Cu1 S6 Cu2 65.02(19) . . ?
C41 S7 Cu6 114.7(7) . . ?
C41 S7 Cu3 98.1(8) . . ?
Cu6 S7 Cu3 82.7(3) . . ?
C41 S7 Cu7 120.2(7) . . ?
Cu6 S7 Cu7 122.2(3) . . ?
Cu3 S7 Cu7 73.4(3) . . ?
C42 S8 Cu5 109.7(7) . . ?
C42 S8 Cu3 100.2(8) . . ?
Cu5 S8 Cu3 88.7(3) . . ?
C51 S9 Cu2 98.5(10) . . ?
C51 S9 Cu1 127.5(9) . . ?
Cu2 S9 Cu1 69.3(2) . . ?
C51 S9 Cu4 118.0(9) . . ?
Cu2 S9 Cu4 68.9(3) . . ?
Cu1 S9 Cu4 104.8(3) . . ?
C52 S10 Cu7 108.4(10) . . ?
C52 S10 Cu2 99.9(13) . . ?
Cu7 S10 Cu2 86.1(3) . . ?
C111 P1 C121 103.2(14) . . ?
C111 P1 C1 101.1(13) . . ?
C121 P1 C1 105.0(14) . . ?
C111 P1 Cu1 114.3(9) . . ?
C121 P1 Cu1 112.3(12) . . ?
C1 P1 Cu1 119.1(11) . . ?
C1 P2 C141 105.5(13) . . ?
C1 P2 C131 95.4(16) . . ?
C141 P2 C131 103.6(16) . . ?
C1 P2 Cu4 115.9(10) . . ?
C141 P2 Cu4 115.8(9) . . ?
C131 P2 Cu4 118.0(13) . . ?
C161 P3 C151 106.4(9) . . ?
C161 P3 C2 98.9(10) . . ?
C151 P3 C2 102.3(12) . . ?
C161 P3 Cu4 112.0(6) . . ?
C151 P3 Cu4 115.5(8) . . ?
C2 P3 Cu4 119.8(9) . . ?
C181 P4 C2 102.8(11) . . ?
C181 P4 C171 104.4(5) . . ?
C2 P4 C171 101.6(10) . . ?
C181 P4 Cu5 113.4(5) . . ?
C2 P4 Cu5 118.2(8) . . ?
C171 P4 Cu5 114.7(5) . . ?
C3 P5 C201 100.6(10) . . ?
C3 P5 C191 103.6(11) . . ?
C201 P5 C191 107.2(7) . . ?
C3 P5 Cu8 116.9(10) . . ?
C201 P5 Cu8 109.3(6) . . ?
C191 P5 Cu8 117.6(5) . . ?
C221 P6 C3 105.5(9) . . ?
C221 P6 C211 101.1(6) . . ?
C3 P6 C211 105.3(10) . . ?
C221 P6 Cu6 113.0(6) . . ?
C3 P6 Cu6 111.7(9) . . ?
C211 P6 Cu6 118.9(5) . . ?
P2 C1 P1 117.7(16) . . ?
P4 C2 P3 118.3(16) . . ?
P5 C3 P6 112.5(13) . . ?
C12 C11 C16 116(3) . . ?
C12 C11 S1 123(3) . . ?
C16 C11 S1 121(3) . . ?
C13 C12 C11 122(3) . . ?
C13 C12 S2 117(3) . . ?
C11 C12 S2 120(2) . . ?
C12 C13 C14 118(3) . . ?
C15 C14 C13 124(3) . . ?
C15 C14 C17 121(4) . . ?
C13 C14 C17 115(4) . . ?
C16 C15 C14 111(3) . . ?
C16 C15 C17' 128(5) . . ?
C14 C15 C17' 122(5) . . ?
C15 C16 C11 128(4) . . ?
C26 C21 C22 119(3) . . ?
C26 C21 S4 122(2) . . ?
C22 C21 S4 119.9(19) . . ?
C23 C22 C21 120(3) . . ?
C23 C22 S3 116(2) . . ?
C21 C22 S3 124.0(19) . . ?
C22 C23 C24 123(3) . . ?
C23 C24 C25 117(3) . . ?
C23 C24 C27 126(3) . . ?
C25 C24 C27 117(3) . . ?
C26 C25 C24 121(3) . . ?
C26 C25 C27' 128(7) . . ?
C24 C25 C27' 110(7) . . ?
C25 C26 C21 121(3) . . ?
C32 C31 C36 119(3) . . ?
C32 C31 S5 117(2) . . ?
C36 C31 S5 123(2) . . ?
C31 C32 C33 123(3) . . ?
C32 C33 C34 118(3) . . ?
C32 C33 C37 118(4) . . ?
C34 C33 C37 123(4) . . ?
C35 C34 C33 119(3) . . ?
C35 C34 C37' 122(4) . . ?
C33 C34 C37' 119(4) . . ?
C34 C35 C36 123(3) . . ?
C35 C36 C31 118(3) . . ?
C35 C36 S6 117(2) . . ?
C31 C36 S6 125(2) . . ?
C42 C41 C46 121(3) . . ?
C42 C41 S7 124.3(19) . . ?
C46 C41 S7 115(2) . . ?
C41 C42 C43 117(3) . . ?
C41 C42 S8 122.4(18) . . ?
C43 C42 S8 121(2) . . ?
C44 C43 C42 120(3) . . ?
C45 C44 C43 124(3) . . ?
C45 C44 C47' 127(5) . . ?
C43 C44 C47' 109(5) . . ?
C44 C45 C46 114(3) . . ?
C44 C45 C47 118(5) . . ?
C46 C45 C47 127(5) . . ?
C45 C46 C41 123(3) . . ?
C56 C51 C52 120(3) . . ?
C56 C51 S9 117(3) . . ?
C52 C51 S9 124(2) . . ?
C51 C52 C53 122(3) . . ?
C51 C52 S10 125(3) . . ?
C53 C52 S10 113(3) . . ?
C54 C53 C52 115(3) . . ?
C55 C54 C53 123(3) . . ?
C55 C54 C57 112(5) . . ?
C53 C54 C57 125(5) . . ?
C54 C55 C56 119(3) . . ?
C54 C55 C57' 110(5) . . ?
C56 C55 C57' 131(6) . . ?
C51 C56 C55 122(4) . . ?
C112 C111 C116 119(3) . . ?
C112 C111 P1 118(2) . . ?
C116 C111 P1 122(2) . . ?
C111 C112 C113 122(3) . . ?
C114 C113 C112 119(3) . . ?
C115 C114 C113 119(3) . . ?
C114 C115 C116 122(3) . . ?
C115 C116 C111 119(3) . . ?
C122 C121 C126 117(3) . . ?
C122 C121 P1 123(3) . . ?
C126 C121 P1 120(3) . . ?
C121 C122 C123 122(3) . . ?
C124 C123 C122 118(3) . . ?
C123 C124 C125 122(4) . . ?
C124 C125 C126 120(3) . . ?
C121 C126 C125 120(3) . . ?
C132 C131 C136 117(3) . . ?
C132 C131 P2 117(3) . . ?
C136 C131 P2 126(4) . . ?
C131 C132 C133 122(4) . . ?
C134 C133 C132 118(4) . . ?
C133 C134 C135 123(4) . . ?
C134 C135 C136 118(4) . . ?
C131 C136 C135 121(3) . . ?
C142 C141 C146 120.0 . . ?
C142 C141 P2 121.2(8) . . ?
C146 C141 P2 118.8(8) . . ?
C143 C142 C141 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C145 C146 C141 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 P3 123.6(8) . . ?
C156 C151 P3 116.4(8) . . ?
C151 C152 C153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C153 C154 C155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C155 C156 C151 120.0 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 P3 116.3(5) . . ?
C166 C161 P3 123.7(5) . . ?
C163 C162 C161 120.0 . . ?
C162 C163 C164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C166 C165 C164 120.0 . . ?
C165 C166 C161 120.0 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 P4 125.3(3) . . ?
C176 C171 P4 114.7(3) . . ?
C173 C172 C171 120.0 . . ?
C172 C173 C174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C174 C175 C176 120.0 . . ?
C175 C176 C171 120.0 . . ?
C182 C181 C186 120.0 . . ?
C182 C181 P4 121.8(3) . . ?
C186 C181 P4 118.1(3) . . ?
C181 C182 C183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C183 C184 C185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C185 C186 C181 120.0 . . ?
C196 C191 C192 118.2(14) . . ?
C196 C191 P5 118.3(15) . . ?
C192 C191 P5 123.2(4) . . ?
C193 C192 C191 118.5(15) . . ?
C192 C193 C194 122(3) . . ?
C195 C194 C193 121(3) . . ?
C194 C195 C196 116(3) . . ?
C195 C196 C191 124(3) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 P5 117.2(4) . . ?
C206 C201 P5 122.7(4) . . ?
C201 C202 C203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C203 C204 C205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P6 121.6(4) . . ?
C216 C211 P6 118.4(4) . . ?
C213 C212 C211 120.0 . . ?
C214 C213 C212 120.0 . . ?
C213 C214 C215 120.0 . . ?
C216 C215 C214 120.0 . . ?
C215 C216 C211 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P6 122.7(4) . . ?
C226 C221 P6 117.3(4) . . ?
C223 C222 C221 120.0 . . ?
C222 C223 C224 120.0 . . ?
C225 C224 C223 120.0 . . ?
C226 C225 C224 120.0 . . ?
C225 C226 C221 120.0 . . ?
O4 Cl O4 117(10) 3_755 . ?
O4 Cl O1 35(4) 3_755 . ?
O4 Cl O1 111.8(14) . . ?
O4 Cl O1 111.8(14) 3_755 3_755 ?
O4 Cl O1 35(4) . 3_755 ?
O1 Cl O1 129(10) . 3_755 ?
O4 Cl O3 130(10) 3_755 . ?
O4 Cl O3 110.0(14) . . ?
O1 Cl O3 109.8(13) . . ?
O1 Cl O3 117(10) 3_755 . ?
O4 Cl O3 110.0(13) 3_755 3_755 ?
O4 Cl O3 130(10) . 3_755 ?
O1 Cl O3 117(10) . 3_755 ?
O1 Cl O3 109.8(13) 3_755 3_755 ?
O3 Cl O3 42(7) . 3_755 ?
O4 Cl O2 108.1(13) 3_755 3_755 ?
O4 Cl O2 74(4) . 3_755 ?
O1 Cl O2 74(3) . 3_755 ?
O1 Cl O2 108.4(13) 3_755 3_755 ?
O3 Cl O2 67(7) . 3_755 ?
O3 Cl O2 108.7(13) 3_755 3_755 ?
O4 Cl O2 74(4) 3_755 . ?
O4 Cl O2 108.1(13) . . ?
O1 Cl O2 108.4(13) . . ?
O1 Cl O2 74(3) 3_755 . ?
O3 Cl O2 108.7(13) . . ?
O3 Cl O2 67(7) 3_755 . ?
O2 Cl O2 175(7) 3_755 . ?
O4 O1 Cl 73(2) 3_755 . ?
O4 O1 O2 125(4) 3_755 3_755 ?
Cl O1 O2 53.3(16) . 3_755 ?
Cl O2 O3 57(3) . 3_755 ?
Cl O2 O1 53.1(16) . 3_755 ?
O3 O2 O1 91(3) 3_755 3_755 ?
Cl O2 O4 52.7(19) . 3_755 ?
O3 O2 O4 90(2) 3_755 3_755 ?
O1 O2 O4 87(4) 3_755 3_755 ?
O3 O3 Cl 69(3) 3_755 . ?
O3 O3 O2 125(4) 3_755 3_755 ?
Cl O3 O2 57(3) . 3_755 ?
O1 O4 Cl 73(2) 3_755 . ?
O1 O4 O2 124(6) 3_755 3_755 ?
Cl O4 O2 52.9(19) . 3_755 ?
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
Sb F2 1.74(5) 3 ?
Sb F2 1.74(5) . ?
Sb F3 1.79(4) 3 ?
Sb F3 1.79(4) . ?
Sb F1 1.84(6) . ?
Sb F1 1.84(6) 3 ?
Au1 S1 2.328(7) . ?
Au1 S4 2.347(7) . ?
Au1 S3 2.350(8) . ?
Au1 S2 2.365(8) . ?
Au1 Cu8 3.215(3) . ?
Cu1 P1 2.276(9) . ?
Cu1 S3 2.340(8) . ?
Cu1 S9 2.378(8) . ?
Cu1 S6 2.417(8) . ?
Cu1 Cu2 2.701(5) . ?
Cu2 S10 2.292(8) . ?
Cu2 S9 2.375(9) . ?
Cu2 S5 2.389(8) . ?
Cu2 S6 2.601(7) . ?
Cu2 Cu5 2.702(5) . ?
Cu2 Cu4 2.727(5) . ?
Cu2 Cu3 2.805(5) . ?
Cu3 S6 2.254(8) . ?
Cu3 S8 2.272(7) . ?
Cu3 S7 2.283(8) . ?
Cu3 Cu7 2.742(5) . ?
Cu3 Cu8 2.961(4) . ?
Cu3 Cu6 2.984(5) . ?
Cu4 P3 2.280(9) . ?
Cu4 P2 2.299(9) . ?
Cu4 S5 2.417(8) . ?
Cu4 S9 2.443(10) . ?
Cu5 P4 2.234(7) . ?
Cu5 S8 2.254(8) . ?
Cu5 S5 2.304(8) . ?
Cu6 P6 2.227(8) . ?
Cu6 S7 2.234(8) . ?
Cu6 S2 2.341(8) . ?
Cu7 S10 2.201(8) . ?
Cu7 S4 2.253(8) . ?
Cu7 S7 2.306(8) . ?
Cu8 P5 2.256(8) . ?
Cu8 S6 2.311(7) . ?
Cu8 S1 2.366(7) . ?
S1 C11 1.77(3) . ?
S2 C12 1.79(3) . ?
S3 C22 1.81(3) . ?
S4 C21 1.82(3) . ?
S5 C31 1.80(3) . ?
S6 C36 1.80(3) . ?
S7 C41 1.81(3) . ?
S8 C42 1.78(3) . ?
S9 C51 1.78(3) . ?
S10 C52 1.78(3) . ?
P1 C111 1.86(3) . ?
P1 C121 1.88(3) . ?
P1 C1 1.91(3) . ?
P2 C1 1.88(3) . ?
P2 C141 1.89(2) . ?
P2 C131 1.91(4) . ?
P3 C161 1.863(13) . ?
P3 C151 1.88(2) . ?
P3 C2 1.88(3) . ?
P4 C181 1.849(12) . ?
P4 C2 1.86(3) . ?
P4 C171 1.893(12) . ?
P5 C3 1.83(3) . ?
P5 C201 1.849(13) . ?
P5 C191 1.854(19) . ?
P6 C221 1.845(14) . ?
P6 C3 1.86(3) . ?
P6 C211 1.865(12) . ?
C11 C12 1.38(4) . ?
C11 C16 1.42(4) . ?
C12 C13 1.37(4) . ?
C13 C14 1.45(4) . ?
C14 C15 1.44(5) . ?
C14 C17 1.500(5) . ?
C15 C16 1.39(4) . ?
C15 C17' 1.500(5) . ?
C21 C26 1.377(18) . ?
C21 C22 1.381(18) . ?
C22 C23 1.376(18) . ?
C23 C24 1.382(18) . ?
C24 C25 1.386(19) . ?
C24 C27 1.500(5) . ?
C25 C26 1.371(19) . ?
C25 C27' 1.500(5) . ?
C31 C32 1.38(4) . ?
C31 C36 1.41(3) . ?
C32 C33 1.40(4) . ?
C33 C34 1.41(5) . ?
C33 C37 1.500(5) . ?
C34 C35 1.39(4) . ?
C34 C37' 1.500(5) . ?
C35 C36 1.40(4) . ?
C41 C42 1.382(18) . ?
C41 C46 1.389(18) . ?
C42 C43 1.386(18) . ?
C43 C44 1.384(19) . ?
C44 C45 1.384(19) . ?
C44 C47' 1.499(5) . ?
C45 C46 1.389(19) . ?
C45 C47 1.500(5) . ?
C51 C56 1.34(4) . ?
C51 C52 1.39(4) . ?
C52 C53 1.44(4) . ?
C53 C54 1.41(5) . ?
C54 C55 1.37(6) . ?
C54 C57 1.499(5) . ?
C55 C56 1.42(6) . ?
C55 C57' 1.500(5) . ?
C111 C112 1.348(17) . ?
C111 C116 1.355(17) . ?
C112 C113 1.352(18) . ?
C113 C114 1.351(18) . ?
C114 C115 1.349(18) . ?
C115 C116 1.352(18) . ?
C121 C122 1.36(4) . ?
C121 C126 1.37(4) . ?
C122 C123 1.37(4) . ?
C123 C124 1.32(4) . ?
C124 C125 1.33(4) . ?
C125 C126 1.39(4) . ?
C131 C132 1.36(4) . ?
C131 C136 1.37(4) . ?
C132 C133 1.38(4) . ?
C133 C134 1.31(4) . ?
C134 C135 1.32(4) . ?
C135 C136 1.39(4) . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C185 C186 1.3900 . ?
C191 C196 1.388(17) . ?
C191 C192 1.3899 . ?
C192 C193 1.377(18) . ?
C193 C194 1.385(19) . ?
C194 C195 1.371(19) . ?
C195 C196 1.387(18) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C215 C216 1.3900 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
Cl O4 1.415(5) 3_755 ?
Cl O4 1.415(5) . ?
Cl O1 1.415(5) . ?
Cl O1 1.415(5) 3_755 ?
Cl O3 1.415(5) . ?
Cl O3 1.415(5) 3_755 ?
Cl O2 1.417(5) 3_755 ?
Cl O2 1.417(5) . ?
O1 O4 0.85(10) 3_755 ?
O1 O2 1.70(6) 3_755 ?
O2 O3 1.56(13) 3_755 ?
O2 O1 1.70(6) 3_755 ?
O2 O4 1.71(8) 3_755 ?
O3 O3 1.02(16) 3_755 ?
O3 O2 1.56(13) 3_755 ?
O4 O1 0.85(10) 3_755 ?
O4 O2 1.71(8) 3_755 ?
