#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220094.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_7220094
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            'C50 H58 Au4 Cl2 F6 N3 O0 P2 S6 Sb'
_chemical_formula_weight         2049.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 110.933(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.670(4)
_cell_length_b                   16.820(3)
_cell_length_c                   22.720(5)
_cell_measurement_reflns_used    14531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5798
_cell_measurement_theta_min      2.1336
_cell_volume                     6664(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    9.542
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_correction_T_min  0.0922
_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    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details          ' '
_refine_diff_density_max         3.492
_refine_diff_density_min         -3.437
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                9087
_reflns_number_total             11577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01831e2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7220094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.22626(2) 0.05561(2) 0.278422(19) 0.04822(15) Uani 1 1 d . . .
Au2 Au 0.23196(2) -0.12034(2) 0.29152(2) 0.05536(16) Uani 1 1 d . . .
Au4 Au 0.38638(2) -0.30277(2) 0.49755(2) 0.05636(16) Uani 1 1 d . . .
Au3 Au 0.28279(3) -0.26516(3) 0.36727(2) 0.06263(17) Uani 1 1 d . . .
S1 S 0.23615(18) 0.02728(16) 0.18211(14) 0.0592(7) Uani 1 1 d . . .
S2 S 0.33524(17) -0.10845(17) 0.26036(15) 0.0613(7) Uani 1 1 d . . .
S3 S 0.1164(2) -0.1249(2) 0.3037(2) 0.0882(12) Uani 1 1 d . . .
S4 S 0.1750(2) -0.2665(2) 0.3912(2) 0.0851(10) Uani 1 1 d . . .
S5 S 0.3923(2) -0.2801(2) 0.34479(19) 0.0776(9) Uani 1 1 d . . .
S6 S 0.43007(17) -0.40452(15) 0.45056(15) 0.0627(7) Uani 1 1 d . . .
P2 P 0.35603(15) -0.20719(15) 0.55525(14) 0.0516(6) Uani 1 1 d . . .
P1 P 0.22801(15) 0.09541(15) 0.37424(13) 0.0482(6) Uani 1 1 d . . .
N1 N 0.3385(6) -0.0553(5) 0.1526(5) 0.062(2) Uani 1 1 d . . .
N2 N 0.0347(7) -0.2091(7) 0.3518(6) 0.088(3) Uani 1 1 d DU . .
N3 N 0.4944(6) -0.3940(6) 0.3661(5) 0.073(3) Uani 1 1 d . . .
C1 C 0.1369(6) 0.1209(7) 0.3809(6) 0.060(3) Uani 1 1 d . . .
C2 C 0.1309(9) 0.1791(8) 0.4190(7) 0.079(4) Uani 1 1 d . . .
H2A H 0.1749 0.2068 0.4426 0.095 Uiso 1 1 calc R . .
C3 C 0.0620(13) 0.1998(11) 0.4250(11) 0.116(6) Uani 1 1 d . . .
H3A H 0.0602 0.2404 0.4522 0.139 Uiso 1 1 calc R . .
C4 C -0.0048(14) 0.1590(15) 0.3896(12) 0.137(9) Uani 1 1 d . . .
H4A H -0.0515 0.1713 0.3935 0.164 Uiso 1 1 calc R . .
C5 C -0.0004(8) 0.1021(13) 0.3502(9) 0.106(5) Uani 1 1 d . . .
H5A H -0.0452 0.0764 0.3256 0.127 Uiso 1 1 calc R . .
C6 C 0.0704(7) 0.0789(11) 0.3441(8) 0.095(5) Uani 1 1 d . . .
H6A H 0.0725 0.0381 0.3172 0.114 Uiso 1 1 calc R . .
C7 C 0.2885(6) 0.1837(6) 0.4033(6) 0.055(3) Uani 1 1 d . . .
C8 C 0.2881(6) 0.2394(6) 0.3598(5) 0.053(2) Uani 1 1 d . . .
H8A H 0.2591 0.2324 0.3173 0.063 Uiso 1 1 calc R . .
C9 C 0.3332(7) 0.3085(7) 0.3812(6) 0.070(3) Uani 1 1 d . . .
H9A H 0.3322 0.3487 0.3528 0.084 Uiso 1 1 calc R . .
C10 C 0.3772(7) 0.3162(7) 0.4420(7) 0.077(4) Uani 1 1 d . . .
H10A H 0.4067 0.3616 0.4559 0.092 Uiso 1 1 calc R . .
C11 C 0.3786(7) 0.2573(8) 0.4833(7) 0.075(4) Uani 1 1 d . . .
H11A H 0.4118 0.2618 0.5249 0.090 Uiso 1 1 calc R . .
C12 C 0.3332(7) 0.1924(7) 0.4659(6) 0.069(3) Uani 1 1 d . . .
H12A H 0.3322 0.1546 0.4954 0.083 Uiso 1 1 calc R . .
C13 C 0.2698(5) 0.0159(6) 0.4322(5) 0.046(2) Uani 1 1 d . . .
C14 C 0.2273(6) -0.0177(6) 0.4618(5) 0.053(2) Uani 1 1 d . . .
H14A H 0.1793 0.0034 0.4565 0.064 Uiso 1 1 calc R . .
C15 C 0.2537(6) -0.0851(6) 0.5012(5) 0.056(3) Uani 1 1 d . . .
H15A H 0.2237 -0.1069 0.5222 0.067 Uiso 1 1 calc R . .
C16 C 0.3241(6) -0.1182(5) 0.5084(5) 0.048(2) Uani 1 1 d . . .
C17 C 0.3697(6) -0.0843(6) 0.4771(5) 0.048(2) Uani 1 1 d . . .
C18 C 0.4415(5) -0.1152(6) 0.4808(6) 0.054(3) Uani 1 1 d . . .
H18A H 0.4618 -0.1576 0.5078 0.064 Uiso 1 1 calc R . .
C19 C 0.4819(6) -0.0862(6) 0.4470(6) 0.060(3) Uani 1 1 d . . .
H19A H 0.5276 -0.1103 0.4492 0.072 Uiso 1 1 calc R . .
C20 C 0.4550(6) -0.0199(7) 0.4087(5) 0.054(3) Uani 1 1 d . . .
H20A H 0.4826 0.0004 0.3851 0.065 Uiso 1 1 calc R . .
C21 C 0.3870(6) 0.0155(6) 0.4059(5) 0.051(2) Uani 1 1 d . . .
H21A H 0.3707 0.0619 0.3827 0.061 Uiso 1 1 calc R . .
C22 C 0.3432(5) -0.0173(5) 0.4372(5) 0.046(2) Uani 1 1 d . . .
C23 C 0.2820(6) -0.2395(7) 0.5859(6) 0.068(3) Uani 1 1 d DU . .
C24 C 0.2475(9) -0.3135(10) 0.5602(8) 0.115(5) Uani 1 1 d DU . .
H24A H 0.2603 -0.3396 0.5292 0.138 Uiso 1 1 calc R . .
C25 C 0.1935(11) -0.3449(13) 0.5836(9) 0.143(7) Uani 1 1 d DU . .
H25A H 0.1682 -0.3921 0.5674 0.172 Uiso 1 1 calc R . .
C26 C 0.1772(11) -0.3021(14) 0.6345(10) 0.130(6) Uani 1 1 d DU . .
H26A H 0.1428 -0.3231 0.6516 0.156 Uiso 1 1 calc R . .
C27 C 0.2102(10) -0.2377(13) 0.6540(10) 0.113(5) Uani 1 1 d DU . .
H27A H 0.1978 -0.2113 0.6851 0.136 Uiso 1 1 calc R . .
C28 C 0.2666(9) -0.2005(10) 0.6321(9) 0.099(4) Uani 1 1 d DU . .
H28A H 0.2905 -0.1529 0.6489 0.119 Uiso 1 1 calc R . .
C29 C 0.4355(6) -0.1735(7) 0.6235(5) 0.057(3) Uani 1 1 d . . .
C30 C 0.5030(7) -0.2156(8) 0.6444(6) 0.067(3) Uani 1 1 d . . .
H30A H 0.5085 -0.2600 0.6220 0.080 Uiso 1 1 calc R . .
C31 C 0.5644(9) -0.1926(10) 0.6997(7) 0.086(4) Uani 1 1 d . . .
H31A H 0.6102 -0.2210 0.7139 0.104 Uiso 1 1 calc R . .
C32 C 0.5538(9) -0.1251(10) 0.7326(7) 0.089(4) Uani 1 1 d . . .
H32A H 0.5926 -0.1084 0.7693 0.107 Uiso 1 1 calc R . .
C33 C 0.4850(9) -0.0837(9) 0.7099(7) 0.088(4) Uani 1 1 d . . .
H33A H 0.4771 -0.0400 0.7320 0.106 Uiso 1 1 calc R . .
C34 C 0.4295(8) -0.1065(7) 0.6560(6) 0.071(3) Uani 1 1 d . . .
H34A H 0.3853 -0.0757 0.6402 0.085 Uiso 1 1 calc R . .
C35 C 0.4408(6) -0.3601(6) 0.3869(5) 0.057(3) Uani 1 1 d . . .
C36 C 0.5426(8) -0.4591(9) 0.3990(7) 0.086(4) Uani 1 1 d . . .
H36A H 0.5496 -0.4559 0.4433 0.103 Uiso 1 1 calc R . .
H36B H 0.5925 -0.4537 0.3954 0.103 Uiso 1 1 calc R . .
C37 C 0.5092(13) -0.5407(9) 0.3736(9) 0.118(7) Uani 1 1 d . . .
H37A H 0.5437 -0.5816 0.3966 0.177 Uiso 1 1 calc R . .
H37B H 0.5022 -0.5443 0.3297 0.177 Uiso 1 1 calc R . .
H37C H 0.4606 -0.5473 0.3786 0.177 Uiso 1 1 calc R . .
C38 C 0.5048(12) -0.3648(11) 0.3062(8) 0.110(6) Uani 1 1 d . . .
H38A H 0.4560 -0.3474 0.2760 0.132 Uiso 1 1 calc R . .
H38B H 0.5239 -0.4077 0.2873 0.132 Uiso 1 1 calc R . .
C39 C 0.5621(15) -0.2954(13) 0.3228(13) 0.154(10) Uani 1 1 d . . .
H39A H 0.5686 -0.2763 0.2852 0.231 Uiso 1 1 calc R . .
H39B H 0.6106 -0.3132 0.3521 0.231 Uiso 1 1 calc R . .
H39C H 0.5429 -0.2532 0.3415 0.231 Uiso 1 1 calc R . .
C40 C 0.1039(7) -0.2011(7) 0.3496(6) 0.065(3) Uani 1 1 d . . .
C41 C 0.0145(13) -0.2799(14) 0.3856(9) 0.142(7) Uani 1 1 d DU . .
H41A H -0.0373 -0.2981 0.3624 0.170 Uiso 1 1 calc R . .
H41B H 0.0496 -0.3236 0.3890 0.170 Uiso 1 1 calc R . .
C42 C 0.021(2) -0.251(2) 0.4508(11) 0.265(18) Uani 1 1 d DU . .
H42A H 0.0078 -0.2935 0.4732 0.397 Uiso 1 1 calc R . .
H42B H -0.0131 -0.2071 0.4467 0.397 Uiso 1 1 calc R . .
H42C H 0.0728 -0.2344 0.4735 0.397 Uiso 1 1 calc R . .
C43 C -0.0285(8) -0.1527(10) 0.3229(8) 0.094(5) Uani 1 1 d . . .
H43A H -0.0083 -0.1025 0.3147 0.113 Uiso 1 1 calc R . .
H43B H -0.0559 -0.1431 0.3513 0.113 Uiso 1 1 calc R . .
C44 C -0.0853(14) -0.1902(19) 0.2581(11) 0.175(12) Uani 1 1 d . . .
H44A H -0.1268 -0.1539 0.2387 0.262 Uiso 1 1 calc R . .
H44B H -0.1055 -0.2396 0.2667 0.262 Uiso 1 1 calc R . .
H44C H -0.0578 -0.1995 0.2303 0.262 Uiso 1 1 calc R . .
C45 C 0.3048(6) -0.0463(6) 0.1959(5) 0.054(3) Uani 1 1 d . . .
C46 C 0.3241(9) 0.0005(8) 0.0988(6) 0.078(4) Uani 1 1 d . . .
H46A H 0.3684 0.0013 0.0860 0.094 Uiso 1 1 calc R . .
H46B H 0.3169 0.0538 0.1121 0.094 Uiso 1 1 calc R . .
C47 C 0.2533(12) -0.0237(10) 0.0429(7) 0.103(6) Uani 1 1 d . . .
H47A H 0.2455 0.0133 0.0089 0.155 Uiso 1 1 calc R . .
H47B H 0.2092 -0.0235 0.0552 0.155 Uiso 1 1 calc R . .
H47C H 0.2606 -0.0761 0.0292 0.155 Uiso 1 1 calc R . .
C48 C 0.3872(8) -0.1244(8) 0.1523(7) 0.080(4) Uani 1 1 d . . .
H48A H 0.3803 -0.1377 0.1091 0.096 Uiso 1 1 calc R . .
H48B H 0.3707 -0.1697 0.1707 0.096 Uiso 1 1 calc R . .
C49 C 0.4700(10) -0.1092(11) 0.1879(10) 0.118(7) Uani 1 1 d . . .
H49A H 0.4993 -0.1551 0.1855 0.177 Uiso 1 1 calc R . .
H49B H 0.4775 -0.0984 0.2312 0.177 Uiso 1 1 calc R . .
H49C H 0.4865 -0.0642 0.1701 0.177 Uiso 1 1 calc R . .
Sb1 Sb 0.5000 0.0000 0.0000 0.1387(8) Uani 1 2 d SD . .
F1 F 0.566(2) 0.000(3) 0.0839(8) 0.244(12) Uani 0.489(18) 1 d PDU A 1
F2 F 0.433(2) 0.061(2) 0.025(2) 0.233(14) Uani 0.489(18) 1 d PDU A 1
F3 F 0.5406(19) 0.0929(13) -0.018(2) 0.207(13) Uani 0.489(18) 1 d PDU A 1
F1' F 0.6050(6) 0.016(2) 0.0311(18) 0.237(12) Uani 0.511(18) 1 d PDU A 2
F2' F 0.491(2) 0.056(2) 0.0674(13) 0.236(12) Uani 0.511(18) 1 d PDU A 2
F3' F 0.4889(17) 0.0934(15) -0.0448(19) 0.203(13) Uani 0.511(18) 1 d PDU A 2
Sb2 Sb -0.2422(3) 0.3864(3) 0.1430(2) 0.1833(17) Uani 0.50 1 d PD . .
F4 F -0.253(2) 0.4959(5) 0.142(2) 0.42(4) Uani 0.50 1 d PDU . .
F5 F -0.3192(13) 0.380(2) 0.1762(14) 0.34(3) Uani 0.50 1 d PDU . .
F6 F -0.233(2) 0.2769(5) 0.1452(19) 0.37(3) Uani 0.50 1 d PDU . .
F7 F -0.1602(9) 0.3994(13) 0.1166(11) 0.143(8) Uani 0.50 1 d PDU . .
F8 F -0.3135(13) 0.380(2) 0.0623(6) 0.32(3) Uani 0.50 1 d PDU . .
F9 F -0.1708(14) 0.393(2) 0.2243(6) 0.33(3) Uani 0.50 1 d PDU . .
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'
O O 0.0106 0.0060 '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
P1 Au1 S1 172.72(11) . .
P1 Au1 Au2 102.13(7) . .
S1 Au1 Au2 82.95(7) . .
S3 Au2 S2 169.22(13) . .
S3 Au2 Au3 91.31(9) . .
S2 Au2 Au3 97.01(7) . .
S3 Au2 Au1 92.53(9) . .
S2 Au2 Au1 83.46(7) . .
Au3 Au2 Au1 151.25(2) . .
P2 Au4 S6 172.63(10) . .
P2 Au4 Au3 102.52(7) . .
S6 Au4 Au3 84.78(7) . .
S4 Au3 S5 173.10(13) . .
S4 Au3 Au2 91.14(9) . .
S5 Au3 Au2 95.01(8) . .
S4 Au3 Au4 94.41(10) . .
S5 Au3 Au4 83.32(9) . .
Au2 Au3 Au4 136.05(2) . .
C45 S1 Au1 106.3(4) . .
C45 S2 Au2 104.9(4) . .
C40 S3 Au2 116.0(4) . .
C40 S4 Au3 116.0(5) . .
C35 S5 Au3 107.3(4) . .
C35 S6 Au4 103.6(4) . .
C16 P2 C29 104.0(5) . .
C16 P2 C23 109.5(5) . .
C29 P2 C23 105.4(6) . .
C16 P2 Au4 110.1(4) . .
C29 P2 Au4 114.7(4) . .
C23 P2 Au4 112.7(4) . .
C1 P1 C7 104.7(5) . .
C1 P1 C13 106.4(5) . .
C7 P1 C13 106.3(5) . .
C1 P1 Au1 117.3(4) . .
C7 P1 Au1 112.3(4) . .
C13 P1 Au1 109.2(3) . .
C45 N1 C48 122.5(11) . .
C45 N1 C46 122.2(10) . .
C48 N1 C46 115.1(11) . .
C40 N2 C43 124.0(12) . .
C40 N2 C41 121.1(14) . .
C43 N2 C41 114.9(14) . .
C35 N3 C36 122.1(12) . .
C35 N3 C38 120.9(10) . .
C36 N3 C38 116.9(12) . .
C2 C1 C6 119.3(12) . .
C2 C1 P1 121.7(10) . .
C6 C1 P1 119.0(11) . .
C1 C2 C3 122.9(17) . .
C2 C3 C4 119.3(18) . .
C5 C4 C3 118.8(17) . .
C4 C5 C6 122.8(19) . .
C1 C6 C5 117.0(17) . .
C8 C7 C12 121.4(11) . .
C8 C7 P1 116.9(9) . .
C12 C7 P1 121.7(9) . .
C7 C8 C9 117.9(11) . .
C10 C9 C8 120.3(12) . .
C9 C10 C11 119.8(12) . .
C12 C11 C10 122.0(12) . .
C11 C12 C7 118.3(12) . .
C14 C13 C22 120.9(9) . .
C14 C13 P1 119.4(7) . .
C22 C13 P1 118.9(8) . .
C13 C14 C15 121.4(10) . .
C16 C15 C14 119.9(10) . .
C15 C16 C17 119.8(9) . .
C15 C16 P2 120.1(8) . .
C17 C16 P2 120.0(7) . .
C16 C17 C18 123.5(10) . .
C16 C17 C22 120.6(9) . .
C18 C17 C22 115.8(10) . .
C19 C18 C17 123.2(10) . .
C18 C19 C20 119.8(10) . .
C21 C20 C19 119.5(10) . .
C22 C21 C20 120.6(10) . .
C21 C22 C17 120.9(9) . .
C21 C22 C13 121.7(9) . .
C17 C22 C13 117.4(10) . .
C28 C23 C24 123.4(14) . .
C28 C23 P2 123.2(11) . .
C24 C23 P2 113.1(12) . .
C25 C24 C23 117.0(18) . .
C24 C25 C26 119.3(18) . .
C27 C26 C25 119.1(18) . .
C26 C27 C28 125(2) . .
C23 C28 C27 115.9(16) . .
C30 C29 C34 118.6(11) . .
C30 C29 P2 120.3(9) . .
C34 C29 P2 121.1(9) . .
C29 C30 C31 121.1(13) . .
C32 C31 C30 117.8(14) . .
C33 C32 C31 119.5(13) . .
C34 C33 C32 120.3(15) . .
C33 C34 C29 122.6(13) . .
N3 C35 S6 115.5(8) . .
N3 C35 S5 116.1(9) . .
S6 C35 S5 128.3(7) . .
N3 C36 C37 112.9(12) . .
N3 C38 C39 109.0(16) . .
N2 C40 S3 116.4(10) . .
N2 C40 S4 119.2(10) . .
S3 C40 S4 124.4(7) . .
C42 C41 N2 106.9(19) . .
N2 C43 C44 108.5(15) . .
N1 C45 S2 117.0(8) . .
N1 C45 S1 117.0(8) . .
S2 C45 S1 126.0(7) . .
N1 C46 C47 111.4(11) . .
N1 C48 C49 112.5(12) . .
F3' Sb1 F3' 180.0(18) . 3_655
F3' Sb1 F3 29.5(12) . .
F3' Sb1 F3 150.5(12) 3_655 .
F3' Sb1 F3 150.5(12) . 3_655
F3' Sb1 F3 29.5(12) 3_655 3_655
F3 Sb1 F3 180.0(18) . 3_655
F3' Sb1 F1' 88.9(13) . .
F3' Sb1 F1' 91.1(13) 3_655 .
F3 Sb1 F1' 59.9(15) . .
F3 Sb1 F1' 120.1(15) 3_655 .
F3' Sb1 F1' 91.1(13) . 3_655
F3' Sb1 F1' 88.9(13) 3_655 3_655
F3 Sb1 F1' 120.1(15) . 3_655
F3 Sb1 F1' 59.9(15) 3_655 3_655
F1' Sb1 F1' 180.0(3) . 3_655
F3' Sb1 F2 104.8(18) . 3_655
F3' Sb1 F2 75.2(18) 3_655 3_655
F3 Sb1 F2 91.5(14) . 3_655
F3 Sb1 F2 88.5(14) 3_655 3_655
F1' Sb1 F2 57.4(16) . 3_655
F1' Sb1 F2 122.6(16) 3_655 3_655
F3' Sb1 F2 75.2(18) . .
F3' Sb1 F2 104.8(18) 3_655 .
F3 Sb1 F2 88.5(14) . .
F3 Sb1 F2 91.5(14) 3_655 .
F1' Sb1 F2 122.6(16) . .
F1' Sb1 F2 57.4(16) 3_655 .
F2 Sb1 F2 180.0(16) 3_655 .
F3' Sb1 F2' 90.0(14) . 3_655
F3' Sb1 F2' 90.0(14) 3_655 3_655
F3 Sb1 F2' 95(2) . 3_655
F3 Sb1 F2' 85(2) 3_655 3_655
F1' Sb1 F2' 89.6(14) . 3_655
F1' Sb1 F2' 90.4(14) 3_655 3_655
F2 Sb1 F2' 36.5(14) 3_655 3_655
F2 Sb1 F2' 143.5(14) . 3_655
F3' Sb1 F2' 90.0(14) . .
F3' Sb1 F2' 90.0(14) 3_655 .
F3 Sb1 F2' 85(2) . .
F3 Sb1 F2' 95(2) 3_655 .
F1' Sb1 F2' 90.4(14) . .
F1' Sb1 F2' 89.6(14) 3_655 .
F2 Sb1 F2' 143.5(14) 3_655 .
F2 Sb1 F2' 36.5(14) . .
F2' Sb1 F2' 180.0(17) 3_655 .
F3' Sb1 F1 62(2) . 3_655
F3' Sb1 F1 118(2) 3_655 3_655
F3 Sb1 F1 87.1(15) . 3_655
F3 Sb1 F1 92.9(15) 3_655 3_655
F1' Sb1 F1 127.9(16) . 3_655
F1' Sb1 F1 52.1(16) 3_655 3_655
F2 Sb1 F1 87.5(13) 3_655 3_655
F2 Sb1 F1 92.5(13) . 3_655
F2' Sb1 F1 51.4(15) 3_655 3_655
F2' Sb1 F1 128.6(15) . 3_655
F3' Sb1 F1 118(2) . .
F3' Sb1 F1 62(2) 3_655 .
F3 Sb1 F1 92.9(15) . .
F3 Sb1 F1 87.1(15) 3_655 .
F1' Sb1 F1 52.1(16) . .
F1' Sb1 F1 127.9(16) 3_655 .
F2 Sb1 F1 92.5(13) 3_655 .
F2 Sb1 F1 87.5(13) . .
F2' Sb1 F1 128.6(15) 3_655 .
F2' Sb1 F1 51.4(15) . .
F1 Sb1 F1 180(3) 3_655 .
F8 Sb2 F7 94.1(8) . .
F8 Sb2 F6 89.9(8) . .
F7 Sb2 F6 92.5(8) . .
F8 Sb2 F5 90.7(8) . .
F7 Sb2 F5 174.2(9) . .
F6 Sb2 F5 90.8(8) . .
F8 Sb2 F4 90.3(8) . .
F7 Sb2 F4 88.7(8) . .
F6 Sb2 F4 178.7(10) . .
F5 Sb2 F4 87.9(8) . .
F8 Sb2 F9 179.5(10) . .
F7 Sb2 F9 86.1(8) . .
F6 Sb2 F9 90.5(8) . .
F5 Sb2 F9 89.1(8) . .
F4 Sb2 F9 89.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.267(3) .
Au1 S1 2.311(3) .
Au1 Au2 2.9725(8) .
Au2 S3 2.273(4) .
Au2 S2 2.288(3) .
Au2 Au3 2.9376(7) .
Au4 P2 2.270(3) .
Au4 S6 2.315(3) .
Au4 Au3 2.9684(8) .
Au3 S4 2.265(4) .
Au3 S5 2.291(4) .
S1 C45 1.729(10) .
S2 C45 1.721(11) .
S3 C40 1.720(13) .
S4 C40 1.722(12) .
S5 C35 1.711(11) .
S6 C35 1.703(13) .
P2 C16 1.810(10) .
P2 C29 1.812(11) .
P2 C23 1.839(13) .
P1 C1 1.812(11) .
P1 C7 1.840(11) .
P1 C13 1.842(10) .
N1 C45 1.353(15) .
N1 C48 1.477(15) .
N1 C46 1.487(15) .
N2 C40 1.318(16) .
N2 C43 1.471(19) .
N2 C41 1.54(2) .
N3 C35 1.374(16) .
N3 C36 1.443(16) .
N3 C38 1.52(2) .
C1 C2 1.338(18) .
C1 C6 1.41(2) .
C2 C3 1.39(2) .
C3 C4 1.40(3) .
C4 C5 1.33(3) .
C5 C6 1.43(2) .
C7 C8 1.360(15) .
C7 C12 1.375(16) .
C8 C9 1.414(15) .
C9 C10 1.338(18) .
C10 C11 1.36(2) .
C11 C12 1.352(17) .
C13 C14 1.337(15) .
C13 C22 1.447(13) .
C14 C15 1.418(14) .
C15 C16 1.383(14) .
C16 C17 1.409(15) .
C17 C18 1.413(13) .
C17 C22 1.420(14) .
C18 C19 1.345(16) .
C19 C20 1.392(16) .
C20 C21 1.384(14) .
C21 C22 1.375(15) .
C23 C28 1.35(2) .
C23 C24 1.43(2) .
C24 C25 1.40(2) .
C25 C26 1.48(3) .
C26 C27 1.25(3) .
C27 C28 1.46(2) .
C29 C30 1.374(16) .
C29 C34 1.374(17) .
C30 C31 1.419(19) .
C31 C32 1.41(2) .
C32 C33 1.39(2) .
C33 C34 1.347(19) .
C36 C37 1.53(2) .
C38 C39 1.54(3) .
C41 C42 1.521(18) .
C43 C44 1.60(3) .
C46 C47 1.53(2) .
C48 C49 1.49(2) .
Sb1 F3' 1.843(10) .
Sb1 F3' 1.843(10) 3_655
Sb1 F3 1.845(10) .
Sb1 F3 1.845(10) 3_655
Sb1 F1' 1.852(10) .
Sb1 F1' 1.852(10) 3_655
Sb1 F2 1.852(10) 3_655
Sb1 F2 1.852(10) .
Sb1 F2' 1.853(10) 3_655
Sb1 F2' 1.853(10) .
Sb1 F1 1.864(10) 3_655
Sb1 F1 1.864(10) .
Sb2 F8 1.844(5) .
Sb2 F7 1.847(5) .
Sb2 F6 1.848(5) .
Sb2 F5 1.850(5) .
Sb2 F4 1.854(5) .
Sb2 F9 1.855(5) .
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
P1 Au1 Au2 S3 64.05(14)
S1 Au1 Au2 S3 -121.23(14)
P1 Au1 Au2 S2 -125.99(10)
S1 Au1 Au2 S2 48.73(11)
P1 Au1 Au2 Au3 -33.33(8)
S1 Au1 Au2 Au3 141.39(9)
S3 Au2 Au3 S4 -6.10(17)
S2 Au2 Au3 S4 -179.25(14)
Au1 Au2 Au3 S4 91.58(12)
S3 Au2 Au3 S5 170.78(16)
S2 Au2 Au3 S5 -2.37(13)
Au1 Au2 Au3 S5 -91.54(11)
S3 Au2 Au3 Au4 -103.66(13)
S2 Au2 Au3 Au4 83.19(9)
Au1 Au2 Au3 Au4 -5.98(6)
P2 Au4 Au3 S4 -53.81(13)
S6 Au4 Au3 S4 127.20(13)
P2 Au4 Au3 S5 132.73(11)
S6 Au4 Au3 S5 -46.26(12)
P2 Au4 Au3 Au2 42.44(8)
S6 Au4 Au3 Au2 -136.55(8)
P1 Au1 S1 C45 91.6(8)
Au2 Au1 S1 C45 -43.2(4)
S3 Au2 S2 C45 21.2(9)
Au3 Au2 S2 C45 161.5(4)
Au1 Au2 S2 C45 -47.4(4)
S2 Au2 S3 C40 142.5(7)
Au3 Au2 S3 C40 1.8(5)
Au1 Au2 S3 C40 -149.7(5)
S5 Au3 S4 C40 -142.8(11)
Au2 Au3 S4 C40 10.3(5)
Au4 Au3 S4 C40 146.7(5)
S4 Au3 S5 C35 -30.2(13)
Au2 Au3 S5 C35 176.8(4)
Au4 Au3 S5 C35 40.9(4)
P2 Au4 S6 C35 -127.5(9)
Au3 Au4 S6 C35 44.8(4)
S6 Au4 P2 C16 142.6(8)
Au3 Au4 P2 C16 -29.5(3)
S6 Au4 P2 C29 25.7(10)
Au3 Au4 P2 C29 -146.4(4)
S6 Au4 P2 C23 -94.9(9)
Au3 Au4 P2 C23 93.0(4)
S1 Au1 P1 C1 127.4(8)
Au2 Au1 P1 C1 -98.7(4)
S1 Au1 P1 C7 6.1(8)
Au2 Au1 P1 C7 140.0(3)
S1 Au1 P1 C13 -111.5(8)
Au2 Au1 P1 C13 22.3(3)
C7 P1 C1 C2 -20.0(11)
C13 P1 C1 C2 92.3(10)
Au1 P1 C1 C2 -145.2(9)
C7 P1 C1 C6 159.0(10)
C13 P1 C1 C6 -88.7(11)
Au1 P1 C1 C6 33.8(11)
C6 C1 C2 C3 1(2)
P1 C1 C2 C3 179.9(13)
C1 C2 C3 C4 0(3)
C2 C3 C4 C5 -1(3)
C3 C4 C5 C6 2(3)
C2 C1 C6 C5 0(2)
P1 C1 C6 C5 -178.9(11)
C4 C5 C6 C1 -2(3)
C1 P1 C7 C8 -91.5(9)
C13 P1 C7 C8 156.2(8)
Au1 P1 C7 C8 36.8(9)
C1 P1 C7 C12 89.7(10)
C13 P1 C7 C12 -22.6(11)
Au1 P1 C7 C12 -142.0(9)
C12 C7 C8 C9 -2.2(16)
P1 C7 C8 C9 179.0(9)
C7 C8 C9 C10 3.0(18)
C8 C9 C10 C11 0(2)
C9 C10 C11 C12 -4(2)
C10 C11 C12 C7 5(2)
C8 C7 C12 C11 -1.5(18)
P1 C7 C12 C11 177.2(10)
C1 P1 C13 C14 9.2(10)
C7 P1 C13 C14 120.3(9)
Au1 P1 C13 C14 -118.3(8)
C1 P1 C13 C22 179.4(8)
C7 P1 C13 C22 -69.5(9)
Au1 P1 C13 C22 51.9(8)
C22 C13 C14 C15 2.6(16)
P1 C13 C14 C15 172.6(9)
C13 C14 C15 C16 -1.5(17)
C14 C15 C16 C17 0.8(16)
C14 C15 C16 P2 -176.8(8)
C29 P2 C16 C15 -111.5(9)
C23 P2 C16 C15 0.7(11)
Au4 P2 C16 C15 125.2(8)
C29 P2 C16 C17 70.9(9)
C23 P2 C16 C17 -176.9(8)
Au4 P2 C16 C17 -52.4(8)
C15 C16 C17 C18 -178.6(10)
P2 C16 C17 C18 -1.0(14)
C15 C16 C17 C22 -1.4(15)
P2 C16 C17 C22 176.2(7)
C16 C17 C18 C19 174.7(10)
C22 C17 C18 C19 -2.7(15)
C17 C18 C19 C20 3.5(17)
C18 C19 C20 C21 0.1(17)
C19 C20 C21 C22 -4.4(16)
C20 C21 C22 C17 5.3(15)
C20 C21 C22 C13 -176.5(9)
C16 C17 C22 C21 -179.2(9)
C18 C17 C22 C21 -1.7(14)
C16 C17 C22 C13 2.5(14)
C18 C17 C22 C13 179.9(9)
C14 C13 C22 C21 178.5(10)
P1 C13 C22 C21 8.5(13)
C14 C13 C22 C17 -3.1(14)
P1 C13 C22 C17 -173.1(7)
C16 P2 C23 C28 -72.0(12)
C29 P2 C23 C28 39.3(12)
Au4 P2 C23 C28 165.1(10)
C16 P2 C23 C24 113.3(8)
C29 P2 C23 C24 -135.4(9)
Au4 P2 C23 C24 -9.5(9)
C28 C23 C24 C25 1.8(15)
P2 C23 C24 C25 176.4(10)
C23 C24 C25 C26 -2.0(16)
C24 C25 C26 C27 2(3)
C25 C26 C27 C28 -2(3)
C24 C23 C28 C27 -1(2)
P2 C23 C28 C27 -175.5(11)
C26 C27 C28 C23 2(3)
C16 P2 C29 C30 -133.5(10)
C23 P2 C29 C30 111.4(10)
Au4 P2 C29 C30 -13.2(11)
C16 P2 C29 C34 47.6(11)
C23 P2 C29 C34 -67.5(11)
Au4 P2 C29 C34 167.9(9)
C34 C29 C30 C31 2.3(19)
P2 C29 C30 C31 -176.6(10)
C29 C30 C31 C32 0(2)
C30 C31 C32 C33 -1(2)
C31 C32 C33 C34 -2(2)
C32 C33 C34 C29 4(2)
C30 C29 C34 C33 -5(2)
P2 C29 C34 C33 174.2(12)
C36 N3 C35 S6 -4.6(15)
C38 N3 C35 S6 174.6(12)
C36 N3 C35 S5 176.5(10)
C38 N3 C35 S5 -4.3(17)
Au4 S6 C35 N3 153.4(8)
Au4 S6 C35 S5 -27.9(8)
Au3 S5 C35 N3 160.6(8)
Au3 S5 C35 S6 -18.1(9)
C35 N3 C36 C37 93.3(17)
C38 N3 C36 C37 -85.9(19)
C35 N3 C38 C39 87.3(17)
C36 N3 C38 C39 -93.5(16)
C43 N2 C40 S3 -6.4(19)
C41 N2 C40 S3 173.6(13)
C43 N2 C40 S4 174.3(11)
C41 N2 C40 S4 -5.6(19)
Au2 S3 C40 N2 -173.3(9)
Au2 S3 C40 S4 5.9(10)
Au3 S4 C40 N2 166.8(9)
Au3 S4 C40 S3 -12.4(10)
C40 N2 C41 C42 98(2)
C43 N2 C41 C42 -82(2)
C40 N2 C43 C44 102.1(19)
C41 N2 C43 C44 -77.9(19)
C48 N1 C45 S2 12.3(15)
C46 N1 C45 S2 -172.7(9)
C48 N1 C45 S1 -168.5(9)
C46 N1 C45 S1 6.4(15)
Au2 S2 C45 N1 -152.1(8)
Au2 S2 C45 S1 28.9(8)
Au1 S1 C45 N1 -159.3(7)
Au1 S1 C45 S2 19.7(8)
C45 N1 C46 C47 -86.5(15)
C48 N1 C46 C47 88.8(15)
C45 N1 C48 C49 -93.1(17)
C46 N1 C48 C49 91.7(16)
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 0.000 0.000 0.500 106 30 ' '
2 0.255 -0.077 0.836 153 47 ' '
3 0.745 0.077 0.164 153 48 ' '
4 0.245 0.423 0.664 153 47 ' '
5 0.500 0.500 1.000 106 30 ' '
6 0.755 0.577 0.336 153 48 ' '
