#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220095.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_7220095
loop_
_publ_author_name
'Chen, Zhong-Ning'
'Li, Jia'
'Zhu, Xiaofeng'
'Zhang, Li-Yi'
_publ_section_title
;
 Structures and Luminescent Properties of Diethyldithiocarbamate-Bridged
 Polynuclear Gold(I) Cluster Complexes with Diphosphine/Triphosphine
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01831E
_journal_year                    2015
_chemical_formula_sum            'C55 H68 Au4.5 Cl2 F9 N4 P2 S8 Sb1.5'
_chemical_formula_weight         2414.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.190(5)
_cell_angle_beta                 107.365(6)
_cell_angle_gamma                97.674(5)
_cell_formula_units_Z            2
_cell_length_a                   13.747(6)
_cell_length_b                   14.952(6)
_cell_length_c                   19.077(9)
_cell_measurement_reflns_used    12156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5438
_cell_measurement_theta_min      2.1972
_cell_volume                     3690(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0828
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.1034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,  
  Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.934
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12976
_refine_ls_number_restraints     562
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0549
_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)+(0.0838P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                8408
_reflns_number_total             12976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01831e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C55 H68 Au4.50 Cl2 F9 N4 P2 S8 Sb1.50'
_cod_database_code               7220095
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au5 Au 0.5000 0.5000 0.5000 0.0391(2) Uani 1 2 d SU . .
Au4 Au 0.38700(5) 0.52848(4) 0.26899(3) 0.03965(18) Uani 1 1 d U . .
Au3 Au 0.61688(5) 0.54928(5) 0.31656(3) 0.04291(18) Uani 1 1 d U . .
Au2 Au 0.83431(5) 0.55308(5) 0.31757(3) 0.04391(18) Uani 1 1 d U . .
Au1 Au 0.88887(4) 0.47493(4) 0.18213(3) 0.04128(18) Uani 1 1 d U . .
P1 P 0.7715(3) 0.3468(3) 0.1357(2) 0.0374(9) Uani 1 1 d U . .
P2 P 0.3451(3) 0.3935(3) 0.1970(2) 0.0373(9) Uani 1 1 d U . .
S6 S 0.4082(3) 0.6731(3) 0.3307(2) 0.0471(10) Uani 1 1 d U . .
S7 S 0.6698(3) 0.4939(3) 0.5692(2) 0.0449(10) Uani 1 1 d U . .
S3 S 0.8589(3) 0.4609(3) 0.4121(2) 0.0511(11) Uani 1 1 d U . .
N1 N 0.9818(11) 0.7683(10) 0.2118(8) 0.055(4) Uani 1 1 d U . .
C40 C 0.5191(12) 0.7362(11) 0.3168(8) 0.044(4) Uani 1 1 d U . .
N3 N 0.5327(12) 0.8246(11) 0.3344(8) 0.063(4) Uani 1 1 d U . .
C35 C 0.9480(13) 0.6853(13) 0.2250(9) 0.054(4) Uani 1 1 d U . .
C36 C 0.9281(15) 0.8471(14) 0.2235(11) 0.070(6) Uani 1 1 d U . .
H36A H 0.9033 0.8388 0.2656 0.085 Uiso 1 1 calc R . .
H36B H 0.9778 0.9025 0.2351 0.085 Uiso 1 1 calc R . .
C43 C 0.615(2) 0.9213(19) 0.2600(14) 0.114(9) Uani 1 1 d U . .
H43A H 0.6771 0.9611 0.2635 0.171 Uiso 1 1 calc R . .
H43B H 0.5574 0.9543 0.2471 0.171 Uiso 1 1 calc R . .
H43C H 0.6037 0.8720 0.2226 0.171 Uiso 1 1 calc R . .
C42 C 0.6233(16) 0.8838(15) 0.3343(11) 0.076(6) Uani 1 1 d U . .
H42A H 0.6816 0.8511 0.3471 0.091 Uiso 1 1 calc R . .
H42B H 0.6370 0.9341 0.3721 0.091 Uiso 1 1 calc R . .
C38 C 1.0692(14) 0.7886(14) 0.1788(10) 0.066(5) Uani 1 1 d U . .
H38A H 1.0777 0.7336 0.1534 0.079 Uiso 1 1 calc R . .
H38B H 1.0529 0.8325 0.1431 0.079 Uiso 1 1 calc R . .
Sb6 Sb 0.14743(11) 0.97296(10) 0.44587(8) 0.0688(4) Uani 1 1 d U . .
Sb7 Sb 0.0000 0.0000 0.0000 0.0768(6) Uani 1 2 d SU . .
S1 S 1.0197(3) 0.6009(3) 0.2191(2) 0.0485(10) Uani 1 1 d U . .
S4 S 0.6223(3) 0.4052(3) 0.3511(2) 0.0505(11) Uani 1 1 d U . .
S5 S 0.6016(4) 0.6910(3) 0.2797(3) 0.0571(12) Uani 1 1 d U . .
S2 S 0.8323(3) 0.6693(3) 0.2449(2) 0.0535(11) Uani 1 1 d U . .
C18 C 0.5006(10) 0.4450(10) 0.1334(7) 0.030(3) Uani 1 1 d U . .
F3 F 0.2568(11) 1.0686(10) 0.4700(8) 0.108(4) Uani 1 1 d U . .
C34 C 0.7416(11) 0.3106(10) 0.0374(8) 0.037(3) Uani 1 1 d U . .
C20 C 0.5070(12) 0.5915(11) 0.0842(8) 0.045(4) Uani 1 1 d U . .
H20A H 0.4770 0.6431 0.0722 0.054 Uiso 1 1 calc R . .
F6 F 0.0372(11) 0.8747(11) 0.4199(8) 0.114(5) Uani 1 1 d U . .
C15 C 0.5910(11) 0.2872(10) 0.1672(7) 0.037(3) Uani 1 1 d U . .
H15A H 0.6180 0.2336 0.1764 0.044 Uiso 1 1 calc R . .
C17 C 0.6007(10) 0.4373(10) 0.1227(7) 0.032(3) Uani 1 1 d U . .
N2 N 0.7486(10) 0.3214(9) 0.4467(7) 0.046(3) Uani 1 1 d U . .
C19 C 0.4583(11) 0.5241(10) 0.1130(8) 0.039(4) Uani 1 1 d U . .
H19A H 0.3951 0.5307 0.1194 0.046 Uiso 1 1 calc R . .
C13 C 0.4542(11) 0.3727(10) 0.1654(8) 0.035(3) Uani 1 1 d U . .
F1 F 0.1166(11) 0.9937(11) 0.3468(8) 0.115(5) Uani 1 1 d U . .
F2 F 0.2303(12) 0.8935(12) 0.4302(9) 0.128(5) Uani 1 1 d U . .
F4 F 0.0584(11) 1.0574(11) 0.4540(8) 0.117(5) Uani 1 1 d U . .
C16 C 0.6445(11) 0.3571(10) 0.1414(8) 0.036(3) Uani 1 1 d U . .
C14 C 0.4941(11) 0.2966(11) 0.1799(8) 0.039(4) Uani 1 1 d U . .
H14A H 0.4599 0.2499 0.1981 0.047 Uiso 1 1 calc R . .
C22 C 0.6432(12) 0.5088(11) 0.0910(8) 0.045(4) Uani 1 1 d U . .
H22A H 0.7053 0.5043 0.0820 0.054 Uiso 1 1 calc R . .
C23 C 0.8215(12) 0.2504(12) 0.2582(9) 0.047(4) Uani 1 1 d U . .
H23A H 0.7928 0.2930 0.2797 0.057 Uiso 1 1 calc R . .
C47 C 0.8497(12) 0.2940(12) 0.4883(9) 0.052(4) Uani 1 1 d U . .
H47A H 0.9031 0.3180 0.4677 0.062 Uiso 1 1 calc R . .
H47B H 0.8437 0.2284 0.4844 0.062 Uiso 1 1 calc R . .
C28 C 0.8186(12) 0.2545(11) 0.1839(8) 0.043(4) Uani 1 1 d U . .
C21 C 0.5999(12) 0.5840(11) 0.0727(8) 0.044(4) Uani 1 1 d U . .
H21A H 0.6324 0.6298 0.0527 0.053 Uiso 1 1 calc R . .
C29 C 0.6726(13) 0.2316(13) 0.0072(10) 0.058(5) Uani 1 1 d U . .
H29A H 0.6438 0.1977 0.0376 0.069 Uiso 1 1 calc R . .
C33 C 0.7834(13) 0.3681(12) -0.0067(9) 0.053(4) Uani 1 1 d U . .
H33A H 0.8290 0.4213 0.0138 0.063 Uiso 1 1 calc R . .
C44 C 0.7464(11) 0.3923(11) 0.4054(8) 0.042(4) Uani 1 1 d U . .
F5 F 0.1729(13) 0.9521(12) 0.5428(9) 0.135(6) Uani 1 1 d U . .
C48 C 0.8778(15) 0.3316(14) 0.5693(10) 0.072(6) Uani 1 1 d U . .
H48A H 0.9419 0.3140 0.5968 0.108 Uiso 1 1 calc R . .
H48B H 0.8244 0.3079 0.5892 0.108 Uiso 1 1 calc R . .
H48C H 0.8848 0.3966 0.5728 0.108 Uiso 1 1 calc R . .
C25 C 0.9097(16) 0.1256(15) 0.2669(12) 0.077(6) Uani 1 1 d U . .
H25A H 0.9427 0.0827 0.2943 0.092 Uiso 1 1 calc R . .
C30 C 0.6445(16) 0.2008(16) -0.0701(12) 0.078(6) Uani 1 1 d U . .
H30A H 0.6017 0.1464 -0.0912 0.094 Uiso 1 1 calc R . .
C32 C 0.7532(15) 0.3413(15) -0.0812(11) 0.072(6) Uani 1 1 d U . .
H32A H 0.7770 0.3779 -0.1124 0.086 Uiso 1 1 calc R . .
C27 C 0.8577(13) 0.1902(12) 0.1561(10) 0.055(4) Uani 1 1 d U . .
H27A H 0.8519 0.1872 0.1062 0.065 Uiso 1 1 calc R . .
N4 N 0.7986(10) 0.6468(9) 0.5631(7) 0.043(3) Uani 1 1 d U . .
C49 C 0.7066(11) 0.5999(10) 0.5420(8) 0.035(3) Uani 1 1 d U . .
C6 C 0.2340(11) 0.3905(10) 0.1147(7) 0.034(3) Uani 1 1 d U . .
C5 C 0.2331(13) 0.3529(12) 0.0462(9) 0.050(4) Uani 1 1 d U . .
H5A H 0.2893 0.3288 0.0401 0.061 Uiso 1 1 calc R . .
C50 C 0.8841(12) 0.6132(12) 0.6112(9) 0.049(4) Uani 1 1 d U . .
H50A H 0.9462 0.6356 0.5993 0.059 Uiso 1 1 calc R . .
H50B H 0.8727 0.5475 0.6032 0.059 Uiso 1 1 calc R . .
C52 C 0.8183(13) 0.7337(12) 0.5362(9) 0.050(4) Uani 1 1 d U . .
H52A H 0.8669 0.7744 0.5765 0.060 Uiso 1 1 calc R . .
H52B H 0.7543 0.7586 0.5221 0.060 Uiso 1 1 calc R . .
C1 C 0.1518(12) 0.4272(12) 0.1234(9) 0.052(4) Uani 1 1 d U . .
H1A H 0.1566 0.4575 0.1685 0.062 Uiso 1 1 calc R . .
C51 C 0.8992(16) 0.6416(15) 0.6908(11) 0.077(6) Uani 1 1 d U . .
H51A H 0.9569 0.6174 0.7213 0.115 Uiso 1 1 calc R . .
H51B H 0.8381 0.6189 0.7030 0.115 Uiso 1 1 calc R . .
H51C H 0.9122 0.7066 0.6993 0.115 Uiso 1 1 calc R . .
C2 C 0.0602(16) 0.4191(14) 0.0641(11) 0.073(6) Uani 1 1 d U . .
H2A H 0.0014 0.4386 0.0701 0.088 Uiso 1 1 calc R . .
C53 C 0.8585(15) 0.7334(14) 0.4740(11) 0.074(6) Uani 1 1 d U . .
H53A H 0.8686 0.7940 0.4605 0.111 Uiso 1 1 calc R . .
H53B H 0.8103 0.6949 0.4330 0.111 Uiso 1 1 calc R . .
H53C H 0.9232 0.7110 0.4875 0.111 Uiso 1 1 calc R . .
C46 C 0.6257(15) 0.1811(14) 0.3886(10) 0.071(6) Uani 1 1 d U . .
H46A H 0.5651 0.1432 0.3914 0.107 Uiso 1 1 calc R . .
H46B H 0.6811 0.1464 0.3954 0.107 Uiso 1 1 calc R . .
H46C H 0.6114 0.2039 0.3411 0.107 Uiso 1 1 calc R . .
C3 C 0.0604(15) 0.3804(14) -0.0047(11) 0.069(5) Uani 1 1 d U . .
H3A H 0.0008 0.3740 -0.0450 0.082 Uiso 1 1 calc R . .
C45 C 0.6569(14) 0.2616(13) 0.4497(10) 0.065(5) Uani 1 1 d U . .
H45A H 0.6002 0.2958 0.4435 0.078 Uiso 1 1 calc R . .
H45B H 0.6708 0.2386 0.4977 0.078 Uiso 1 1 calc R . .
C31 C 0.6877(14) 0.2604(14) -0.1102(11) 0.067(5) Uani 1 1 d U . .
H31A H 0.6713 0.2445 -0.1607 0.081 Uiso 1 1 calc R . .
C4 C 0.1438(13) 0.3531(12) -0.0130(10) 0.053(4) Uani 1 1 d U . .
H4A H 0.1434 0.3332 -0.0602 0.063 Uiso 1 1 calc R . .
F9 F 0.0918(13) 0.1054(12) 0.0189(9) 0.135(6) Uani 1 1 d U . .
F8 F 0.0310(12) -0.0087(12) 0.1006(9) 0.134(6) Uani 1 1 d U . .
F7 F -0.1056(17) 0.0594(17) 0.0009(12) 0.199(9) Uani 1 1 d U . .
C12 C 0.3136(11) 0.2917(11) 0.2376(8) 0.038(4) Uani 1 1 d U . .
C11 C 0.3596(12) 0.2850(11) 0.3128(8) 0.043(4) Uani 1 1 d U . .
H11A H 0.4041 0.3350 0.3414 0.051 Uiso 1 1 calc R . .
C7 C 0.2443(14) 0.2199(13) 0.1969(11) 0.061(5) Uani 1 1 d U . .
H7A H 0.2071 0.2244 0.1481 0.073 Uiso 1 1 calc R . .
C8 C 0.2294(17) 0.1404(17) 0.2283(13) 0.088(7) Uani 1 1 d U . .
H8A H 0.1861 0.0899 0.1995 0.106 Uiso 1 1 calc R . .
C26 C 0.9073(16) 0.1263(15) 0.1981(12) 0.076(6) Uani 1 1 d U . .
H26A H 0.9382 0.0849 0.1773 0.091 Uiso 1 1 calc R . .
C24 C 0.8662(14) 0.1843(14) 0.3006(11) 0.066(5) Uani 1 1 d U . .
H24A H 0.8661 0.1809 0.3491 0.079 Uiso 1 1 calc R . .
C39 C 1.1637(19) 0.8242(19) 0.2363(14) 0.111(9) Uani 1 1 d U . .
H39A H 1.2187 0.8365 0.2152 0.167 Uiso 1 1 calc R . .
H39B H 1.1798 0.7805 0.2714 0.167 Uiso 1 1 calc R . .
H39C H 1.1554 0.8792 0.2608 0.167 Uiso 1 1 calc R . .
C37 C 0.840(2) 0.8574(19) 0.1583(14) 0.116(9) Uani 1 1 d U . .
H37A H 0.8091 0.9083 0.1690 0.174 Uiso 1 1 calc R . .
H37B H 0.7894 0.8033 0.1472 0.174 Uiso 1 1 calc R . .
H37C H 0.8640 0.8670 0.1166 0.174 Uiso 1 1 calc R . .
S8 S 0.5955(3) 0.6362(3) 0.4844(2) 0.0451(10) Uani 1 1 d U . .
C10 C 0.3428(13) 0.2113(12) 0.3450(10) 0.054(4) Uani 1 1 d U . .
H10A H 0.3736 0.2105 0.3954 0.065 Uiso 1 1 calc R . .
C9 C 0.2793(16) 0.1353(16) 0.3033(12) 0.076(6) Uani 1 1 d U . .
H9A H 0.2699 0.0816 0.3246 0.092 Uiso 1 1 calc R . .
C41 C 0.4548(17) 0.8761(16) 0.3602(12) 0.084(6) Uani 1 1 d U . .
H41A H 0.4562 0.9359 0.3430 0.101 Uiso 1 1 calc R . .
H41B H 0.3854 0.8430 0.3392 0.101 Uiso 1 1 calc R . .
C55 C 0.4828(17) 0.8844(16) 0.4401(12) 0.085(6) Uani 1 1 d U . .
H55A H 0.4354 0.9163 0.4556 0.128 Uiso 1 1 calc R . .
H55B H 0.5515 0.9173 0.4607 0.128 Uiso 1 1 calc R . .
H55C H 0.4801 0.8250 0.4569 0.128 Uiso 1 1 calc R . .
Cl2 Cl 0.3952(14) 0.1561(13) -0.0066(10) 0.211(7) Uani 0.710(14) 1 d PDU A 1
Cl1 Cl 0.4191(14) 0.0503(13) 0.1221(10) 0.216(7) Uani 0.710(14) 1 d PDU A 1
C01 C 0.405(3) 0.050(2) 0.0270(14) 0.224(8) Uani 0.710(14) 1 d PDU A 1
H01A H 0.4632 0.0272 0.0177 0.268 Uiso 0.710(14) 1 calc PR A 1
H01B H 0.3430 0.0075 -0.0003 0.268 Uiso 0.710(14) 1 calc PR A 1
C01' C 0.405(3) 0.050(2) 0.0270(14) 0.224(8) Uani 0.290(14) 1 d PDU A 2
H01C H 0.4158 -0.0038 0.0533 0.268 Uiso 0.290(14) 1 calc PR A 2
H01D H 0.4693 0.0912 0.0430 0.268 Uiso 0.290(14) 1 calc PR A 2
Cl1' Cl 0.317(3) 0.100(4) 0.055(3) 0.257(19) Uani 0.290(14) 1 d PDU A 2
Cl2' Cl 0.378(4) 0.016(4) -0.0663(18) 0.25(2) Uani 0.290(14) 1 d PDU A 2
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'
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'
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'
Cl Cl 0.1484 0.1585 '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
S7 Au5 S7 180.000(1) 2_666 .
S7 Au5 S8 104.85(15) 2_666 .
S7 Au5 S8 75.15(15) . .
S7 Au5 S8 75.15(15) 2_666 2_666
S7 Au5 S8 104.85(15) . 2_666
S8 Au5 S8 180.0 . 2_666
P2 Au4 S6 171.52(14) . .
P2 Au4 Au3 100.51(10) . .
S6 Au4 Au3 86.55(11) . .
S5 Au3 S4 176.78(16) . .
S5 Au3 Au2 96.22(12) . .
S4 Au3 Au2 86.77(11) . .
S5 Au3 Au4 82.39(12) . .
S4 Au3 Au4 94.41(11) . .
Au2 Au3 Au4 163.23(3) . .
S2 Au2 S3 166.87(17) . .
S2 Au2 Au3 94.51(12) . .
S3 Au2 Au3 89.16(11) . .
S2 Au2 Au1 75.28(12) . .
S3 Au2 Au1 113.27(12) . .
Au3 Au2 Au1 121.96(3) . .
P1 Au1 S1 172.76(15) . .
P1 Au1 Au2 105.37(10) . .
S1 Au1 Au2 81.81(11) . .
C28 P1 C16 110.3(7) . .
C28 P1 C34 106.2(7) . .
C16 P1 C34 101.0(7) . .
C28 P1 Au1 108.6(5) . .
C16 P1 Au1 113.2(5) . .
C34 P1 Au1 117.1(5) . .
C12 P2 C6 103.6(7) . .
C12 P2 C13 104.3(7) . .
C6 P2 C13 107.2(6) . .
C12 P2 Au4 118.3(5) . .
C6 P2 Au4 113.1(5) . .
C13 P2 Au4 109.5(5) . .
C40 S6 Au4 106.1(6) . .
C49 S7 Au5 88.7(5) . .
C44 S3 Au2 110.3(6) . .
C35 N1 C36 120.7(15) . .
C35 N1 C38 123.1(15) . .
C36 N1 C38 116.1(15) . .
N3 C40 S5 119.7(13) . .
N3 C40 S6 115.6(13) . .
S5 C40 S6 124.5(10) . .
C40 N3 C42 122.8(17) . .
C40 N3 C41 124.7(16) . .
C42 N3 C41 112.6(17) . .
N1 C35 S1 118.3(13) . .
N1 C35 S2 117.3(14) . .
S1 C35 S2 124.4(11) . .
C37 C36 N1 113.4(18) . .
N3 C42 C43 113.3(17) . .
C39 C38 N1 109.8(17) . .
F2 Sb6 F5 92.7(7) . .
F2 Sb6 F3 91.2(7) . .
F5 Sb6 F3 91.5(7) . .
F2 Sb6 F1 88.6(7) . .
F5 Sb6 F1 178.0(7) . .
F3 Sb6 F1 89.9(6) . .
F2 Sb6 F6 87.9(7) . .
F5 Sb6 F6 89.2(7) . .
F3 Sb6 F6 178.9(6) . .
F1 Sb6 F6 89.4(6) . .
F2 Sb6 F4 175.4(7) . .
F5 Sb6 F4 91.9(7) . .
F3 Sb6 F4 88.9(6) . .
F1 Sb6 F4 86.8(6) . .
F6 Sb6 F4 92.0(7) . .
F7 Sb7 F7 180.0(19) . 2
F7 Sb7 F9 92.4(9) . .
F7 Sb7 F9 87.6(9) 2 .
F7 Sb7 F9 87.6(9) . 2
F7 Sb7 F9 92.4(9) 2 2
F9 Sb7 F9 180.0(12) . 2
F7 Sb7 F8 90.7(9) . .
F7 Sb7 F8 89.3(9) 2 .
F9 Sb7 F8 89.6(7) . .
F9 Sb7 F8 90.4(7) 2 .
F7 Sb7 F8 89.3(9) . 2
F7 Sb7 F8 90.7(9) 2 2
F9 Sb7 F8 90.4(7) . 2
F9 Sb7 F8 89.6(7) 2 2
F8 Sb7 F8 180.0(11) . 2
C35 S1 Au1 100.2(6) . .
C44 S4 Au3 111.8(6) . .
C40 S5 Au3 109.0(6) . .
C35 S2 Au2 108.3(6) . .
C19 C18 C13 124.9(13) . .
C19 C18 C17 117.2(12) . .
C13 C18 C17 117.8(13) . .
C29 C34 C33 122.0(15) . .
C29 C34 P1 119.1(12) . .
C33 C34 P1 118.7(12) . .
C19 C20 C21 120.8(16) . .
C16 C15 C14 121.0(14) . .
C22 C17 C16 125.1(13) . .
C22 C17 C18 116.2(13) . .
C16 C17 C18 118.6(12) . .
C44 N2 C45 124.4(14) . .
C44 N2 C47 120.4(13) . .
C45 N2 C47 115.0(14) . .
C20 C19 C18 122.3(15) . .
C14 C13 C18 122.8(14) . .
C14 C13 P2 119.5(11) . .
C18 C13 P2 117.4(11) . .
C15 C16 C17 120.0(13) . .
C15 C16 P1 119.3(12) . .
C17 C16 P1 120.7(11) . .
C13 C14 C15 119.6(14) . .
C21 C22 C17 124.4(15) . .
C24 C23 C28 122.2(17) . .
N2 C47 C48 108.5(14) . .
C27 C28 C23 115.7(16) . .
C27 C28 P1 124.5(13) . .
C23 C28 P1 119.7(13) . .
C22 C21 C20 119.1(15) . .
C34 C29 C30 121.5(18) . .
C32 C33 C34 116.8(17) . .
N2 C44 S3 119.3(12) . .
N2 C44 S4 114.2(11) . .
S3 C44 S4 126.4(10) . .
C26 C25 C24 123(2) . .
C31 C30 C29 114(2) . .
C33 C32 C31 121(2) . .
C28 C27 C26 123.2(18) . .
C49 N4 C50 121.5(14) . .
C49 N4 C52 120.6(13) . .
C50 N4 C52 117.9(13) . .
N4 C49 S7 126.3(12) . .
N4 C49 S8 125.0(12) . .
S7 C49 S8 108.6(8) . .
C1 C6 C5 121.4(14) . .
C1 C6 P2 117.1(11) . .
C5 C6 P2 121.4(12) . .
C6 C5 C4 116.9(16) . .
N4 C50 C51 112.1(15) . .
N4 C52 C53 116.1(15) . .
C6 C1 C2 119.9(17) . .
C1 C2 C3 117.7(19) . .
C4 C3 C2 120.9(19) . .
N2 C45 C46 110.9(15) . .
C32 C31 C30 125(2) . .
C3 C4 C5 122.7(18) . .
C7 C12 C11 118.0(16) . .
C7 C12 P2 121.6(13) . .
C11 C12 P2 120.4(12) . .
C10 C11 C12 123.2(16) . .
C12 C7 C8 119.8(19) . .
C7 C8 C9 120(2) . .
C25 C26 C27 119(2) . .
C25 C24 C23 116.3(19) . .
C49 S8 Au5 87.6(5) . .
C11 C10 C9 119.5(18) . .
C10 C9 C8 119(2) . .
C55 C41 N3 109.8(18) . .
Cl2 C01 Cl1 114.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au5 S7 2.330(4) 2_666
Au5 S7 2.330(4) .
Au5 S8 2.355(4) .
Au5 S8 2.355(4) 2_666
Au4 P2 2.280(4) .
Au4 S6 2.342(5) .
Au4 Au3 2.9834(16) .
Au3 S5 2.287(5) .
Au3 S4 2.291(5) .
Au3 Au2 2.9762(16) .
Au2 S2 2.281(5) .
Au2 S3 2.302(5) .
Au2 Au1 3.1078(14) .
Au1 P1 2.278(4) .
Au1 S1 2.338(4) .
P1 C28 1.787(17) .
P1 C16 1.807(15) .
P1 C34 1.829(15) .
P2 C12 1.806(16) .
P2 C6 1.828(14) .
P2 C13 1.831(15) .
S6 C40 1.780(16) .
S7 C49 1.753(15) .
S3 C44 1.704(16) .
N1 C35 1.33(2) .
N1 C36 1.51(2) .
N1 C38 1.52(2) .
C40 N3 1.32(2) .
C40 S5 1.695(17) .
N3 C42 1.43(2) .
N3 C41 1.57(3) .
C35 S1 1.721(19) .
C35 S2 1.731(18) .
C36 C37 1.49(3) .
C43 C42 1.53(3) .
C38 C39 1.44(3) .
Sb6 F2 1.823(17) .
Sb6 F5 1.830(17) .
Sb6 F3 1.859(14) .
Sb6 F1 1.863(15) .
Sb6 F6 1.891(15) .
Sb6 F4 1.903(16) .
Sb7 F7 1.80(2) .
Sb7 F7 1.80(2) 2
Sb7 F9 1.828(17) .
Sb7 F9 1.828(17) 2
Sb7 F8 1.853(16) .
Sb7 F8 1.853(16) 2
S4 C44 1.755(15) .
C18 C19 1.41(2) .
C18 C13 1.438(19) .
C18 C17 1.468(18) .
C34 C29 1.39(2) .
C34 C33 1.42(2) .
C20 C19 1.37(2) .
C20 C21 1.38(2) .
C15 C16 1.39(2) .
C15 C14 1.446(19) .
C17 C22 1.40(2) .
C17 C16 1.43(2) .
N2 C44 1.354(19) .
N2 C45 1.46(2) .
N2 C47 1.503(19) .
C13 C14 1.34(2) .
C22 C21 1.36(2) .
C23 C24 1.40(2) .
C23 C28 1.41(2) .
C47 C48 1.53(2) .
C28 C27 1.32(2) .
C29 C30 1.44(3) .
C33 C32 1.38(2) .
C25 C26 1.30(3) .
C25 C24 1.36(3) .
C30 C31 1.39(3) .
C32 C31 1.38(3) .
C27 C26 1.40(3) .
N4 C49 1.296(18) .
N4 C50 1.428(19) .
N4 C52 1.45(2) .
C49 S8 1.766(15) .
C6 C1 1.37(2) .
C6 C5 1.39(2) .
C5 C4 1.40(2) .
C50 C51 1.50(2) .
C52 C53 1.45(2) .
C1 C2 1.41(2) .
C2 C3 1.41(3) .
C46 C45 1.55(2) .
C3 C4 1.32(2) .
C12 C7 1.36(2) .
C12 C11 1.40(2) .
C11 C10 1.32(2) .
C7 C8 1.38(3) .
C8 C9 1.40(3) .
C10 C9 1.38(3) .
C41 C55 1.45(3) .
Cl2 C01 1.756(19) .
Cl1 C01 1.765(19) .
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
P2 Au4 Au3 S5 130.99(16) .
S6 Au4 Au3 S5 -44.28(16) .
P2 Au4 Au3 S4 -48.72(16) .
S6 Au4 Au3 S4 136.01(16) .
P2 Au4 Au3 Au2 44.70(15) .
S6 Au4 Au3 Au2 -130.57(15) .
S5 Au3 Au2 S2 -18.38(17) .
S4 Au3 Au2 S2 160.41(16) .
Au4 Au3 Au2 S2 65.87(16) .
S5 Au3 Au2 S3 149.00(17) .
S4 Au3 Au2 S3 -32.21(16) .
Au4 Au3 Au2 S3 -126.75(16) .
S5 Au3 Au2 Au1 -93.83(13) .
S4 Au3 Au2 Au1 84.96(12) .
Au4 Au3 Au2 Au1 -9.58(12) .
S2 Au2 Au1 P1 -124.96(16) .
S3 Au2 Au1 P1 65.59(16) .
Au3 Au2 Au1 P1 -38.86(11) .
S2 Au2 Au1 S1 56.00(16) .
S3 Au2 Au1 S1 -113.45(16) .
Au3 Au2 Au1 S1 142.10(11) .
S1 Au1 P1 C28 86.4(13) .
Au2 Au1 P1 C28 -86.1(6) .
S1 Au1 P1 C16 -150.7(12) .
Au2 Au1 P1 C16 36.8(5) .
S1 Au1 P1 C34 -33.8(14) .
Au2 Au1 P1 C34 153.8(5) .
S6 Au4 P2 C12 -117.0(11) .
Au3 Au4 P2 C12 96.9(6) .
S6 Au4 P2 C6 4.4(12) .
Au3 Au4 P2 C6 -141.7(5) .
S6 Au4 P2 C13 123.8(10) .
Au3 Au4 P2 C13 -22.3(5) .
P2 Au4 S6 C40 -110.4(11) .
Au3 Au4 S6 C40 36.2(5) .
S7 Au5 S7 C49 89(100) 2_666
S8 Au5 S7 C49 -0.2(5) .
S8 Au5 S7 C49 179.8(5) 2_666
S2 Au2 S3 C44 136.7(8) .
Au3 Au2 S3 C44 30.2(6) .
Au1 Au2 S3 C44 -94.5(6) .
Au4 S6 C40 N3 167.0(11) .
Au4 S6 C40 S5 -10.1(11) .
S5 C40 N3 C42 -10(2) .
S6 C40 N3 C42 172.9(14) .
S5 C40 N3 C41 172.4(14) .
S6 C40 N3 C41 -5(2) .
C36 N1 C35 S1 -173.9(13) .
C38 N1 C35 S1 11(2) .
C36 N1 C35 S2 8(2) .
C38 N1 C35 S2 -167.2(12) .
C35 N1 C36 C37 -86(2) .
C38 N1 C36 C37 89(2) .
C40 N3 C42 C43 90(2) .
C41 N3 C42 C43 -92(2) .
C35 N1 C38 C39 -100(2) .
C36 N1 C38 C39 85(2) .
N1 C35 S1 Au1 -149.9(13) .
S2 C35 S1 Au1 28.3(12) .
P1 Au1 S1 C35 136.0(13) .
Au2 Au1 S1 C35 -51.4(6) .
S5 Au3 S4 C44 -170(3) .
Au2 Au3 S4 C44 31.5(6) .
Au4 Au3 S4 C44 -165.3(6) .
N3 C40 S5 Au3 147.7(12) .
S6 C40 S5 Au3 -35.3(11) .
S4 Au3 S5 C40 53(3) .
Au2 Au3 S5 C40 -148.6(6) .
Au4 Au3 S5 C40 48.2(6) .
N1 C35 S2 Au2 -152.1(12) .
S1 C35 S2 Au2 29.6(13) .
S3 Au2 S2 C35 79.7(10) .
Au3 Au2 S2 C35 -174.4(6) .
Au1 Au2 S2 C35 -52.5(6) .
C28 P1 C34 C29 56.9(15) .
C16 P1 C34 C29 -58.2(15) .
Au1 P1 C34 C29 178.3(11) .
C28 P1 C34 C33 -128.2(13) .
C16 P1 C34 C33 116.7(13) .
Au1 P1 C34 C33 -6.7(15) .
C19 C18 C17 C22 -1.9(19) .
C13 C18 C17 C22 179.7(13) .
C19 C18 C17 C16 -178.7(13) .
C13 C18 C17 C16 2.8(19) .
C21 C20 C19 C18 1(2) .
C13 C18 C19 C20 178.6(14) .
C17 C18 C19 C20 0(2) .
C19 C18 C13 C14 176.0(14) .
C17 C18 C13 C14 -6(2) .
C19 C18 C13 P2 -11.4(19) .
C17 C18 C13 P2 167.0(10) .
C12 P2 C13 C14 -4.1(14) .
C6 P2 C13 C14 -113.5(12) .
Au4 P2 C13 C14 123.4(11) .
C12 P2 C13 C18 -176.9(11) .
C6 P2 C13 C18 73.6(12) .
Au4 P2 C13 C18 -49.4(12) .
C14 C15 C16 C17 -4(2) .
C14 C15 C16 P1 173.5(10) .
C22 C17 C16 C15 -174.8(14) .
C18 C17 C16 C15 2(2) .
C22 C17 C16 P1 8(2) .
C18 C17 C16 P1 -175.6(10) .
C28 P1 C16 C15 -12.2(14) .
C34 P1 C16 C15 99.8(12) .
Au1 P1 C16 C15 -134.1(11) .
C28 P1 C16 C17 165.2(11) .
C34 P1 C16 C17 -82.8(13) .
Au1 P1 C16 C17 43.3(13) .
C18 C13 C14 C15 4(2) .
P2 C13 C14 C15 -168.9(10) .
C16 C15 C14 C13 1(2) .
C16 C17 C22 C21 179.1(15) .
C18 C17 C22 C21 2(2) .
C44 N2 C47 C48 100.7(18) .
C45 N2 C47 C48 -84.4(18) .
C24 C23 C28 C27 2(2) .
C24 C23 C28 P1 -174.1(13) .
C16 P1 C28 C27 130.2(15) .
C34 P1 C28 C27 21.6(17) .
Au1 P1 C28 C27 -105.2(15) .
C16 P1 C28 C23 -53.9(14) .
C34 P1 C28 C23 -162.5(12) .
Au1 P1 C28 C23 70.8(13) .
C17 C22 C21 C20 -1(2) .
C19 C20 C21 C22 -1(2) .
C33 C34 C29 C30 4(3) .
P1 C34 C29 C30 178.7(14) .
C29 C34 C33 C32 -1(3) .
P1 C34 C33 C32 -175.6(13) .
C45 N2 C44 S3 175.5(13) .
C47 N2 C44 S3 -10(2) .
C45 N2 C44 S4 -2(2) .
C47 N2 C44 S4 171.9(11) .
Au2 S3 C44 N2 167.3(11) .
Au2 S3 C44 S4 -15.0(13) .
Au3 S4 C44 N2 159.5(10) .
Au3 S4 C44 S3 -18.3(13) .
C34 C29 C30 C31 -4(3) .
C34 C33 C32 C31 -2(3) .
C23 C28 C27 C26 -6(3) .
P1 C28 C27 C26 170.6(14) .
C50 N4 C49 S7 2(2) .
C52 N4 C49 S7 180.0(11) .
C50 N4 C49 S8 178.5(11) .
C52 N4 C49 S8 -4(2) .
Au5 S7 C49 N4 177.0(14) .
Au5 S7 C49 S8 0.3(7) .
C12 P2 C6 C1 86.7(14) .
C13 P2 C6 C1 -163.4(12) .
Au4 P2 C6 C1 -42.6(14) .
C12 P2 C6 C5 -93.6(14) .
C13 P2 C6 C5 16.4(15) .
Au4 P2 C6 C5 137.1(12) .
C1 C6 C5 C4 -1(2) .
P2 C6 C5 C4 179.3(12) .
C49 N4 C50 C51 -91.2(19) .
C52 N4 C50 C51 91.1(18) .
C49 N4 C52 C53 -96.9(19) .
C50 N4 C52 C53 80.9(19) .
C5 C6 C1 C2 7(3) .
P2 C6 C1 C2 -173.7(14) .
C6 C1 C2 C3 -6(3) .
C1 C2 C3 C4 0(3) .
C44 N2 C45 C46 89(2) .
C47 N2 C45 C46 -86.1(18) .
C33 C32 C31 C30 2(3) .
C29 C30 C31 C32 1(3) .
C2 C3 C4 C5 6(3) .
C6 C5 C4 C3 -5(3) .
C6 P2 C12 C7 22.0(16) .
C13 P2 C12 C7 -90.0(15) .
Au4 P2 C12 C7 148.1(13) .
C6 P2 C12 C11 -157.3(13) .
C13 P2 C12 C11 90.7(14) .
Au4 P2 C12 C11 -31.2(15) .
C7 C12 C11 C10 3(3) .
P2 C12 C11 C10 -177.3(13) .
C11 C12 C7 C8 -7(3) .
P2 C12 C7 C8 174.1(15) .
C12 C7 C8 C9 5(3) .
C24 C25 C26 C27 0(3) .
C28 C27 C26 C25 5(3) .
C26 C25 C24 C23 -3(3) .
C28 C23 C24 C25 2(3) .
N4 C49 S8 Au5 -177.1(13) .
S7 C49 S8 Au5 -0.3(7) .
S7 Au5 S8 C49 -179.8(5) 2_666
S7 Au5 S8 C49 0.2(5) .
S8 Au5 S8 C49 -85(100) 2_666
C12 C11 C10 C9 2(3) .
C11 C10 C9 C8 -4(3) .
C7 C8 C9 C10 0(3) .
C40 N3 C41 C55 93(2) .
C42 N3 C41 C55 -85(2) .
