#------------------------------------------------------------------------------
#$Date: 2022-03-05 10:54:41 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566562.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_1566562
loop_
_publ_author_name
'Duminy, Welni'
'Pillay, Michael N.'
'van Zyl, Werner E.'
_publ_section_title
;
 Silver(I) and Gold(I) Monothiocarbonate Complexes: Synthesis, Structure,
 Luminescence
;
_journal_issue                   2
_journal_name_full               Inorganics
_journal_page_first              19
_journal_paper_doi               10.3390/inorganics10020019
_journal_volume                  10
_journal_year                    2022
_chemical_formula_moiety         'C34 H38 Au2 O4 P2 S2'
_chemical_formula_sum            'C34 H38 Au2 O4 P2 S2'
_chemical_formula_weight         1030.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.882(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7462(9)
_cell_length_b                   39.197(3)
_cell_length_c                   15.6529(15)
_cell_measurement_reflns_used    8813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.79
_cell_volume                     6858.7(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.039
_exptl_absorpt_coefficient_mu    8.798
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.5167.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.653
_refine_diff_density_min         -5.541
_refine_diff_density_rms         0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         15085
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0952
_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)+(0.0383P)²+443.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11580
_reflns_number_total             15085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5gold_complex.cif
_cod_data_source_block           shelxt_a
_cod_database_code               1566562
_shelx_shelxl_version_number     2018/3
_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   0.444
_shelx_estimated_absorpt_t_min   0.227
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9985(4)
 0.0015(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 S2-C13
 1.81 with sigma of 0.02
 S4-C61
 1.81 with sigma of 0.02
 C57-O8
 1.2 with sigma of 0.02
 C57-S3
 1.78 with sigma of 0.02
 C65-O2
 1.2 with sigma of 0.02
 C65-S1
 1.78 with sigma of 0.02
 C65-O1
 1.4 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(O3) = Uanis(O4)
Uanis(S1) = Uanis(C65) = Uanis(O1) = Uanis(O2)
Uanis(C61) = Uanis(S4) = Uanis(O5) = Uanis(O6)
Uanis(O7) = Uanis(C57) = Uanis(O8) = Uanis(S3)
Uanis(C58) = Uanis(C60) = Uanis(C59)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C58(H58), C62(H62), C66(H66)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C43(H43A,H43B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.21169(6) 0.18749(2) -0.14466(5) 0.03312(18) Uani 1 1 d . . . . .
Au2 Au 0.26673(6) 0.06066(2) 0.16270(5) 0.03435(19) Uani 1 1 d . . . . .
Au3 Au 0.23227(6) 0.05871(2) 0.36814(5) 0.03430(19) Uani 1 1 d . . . . .
Au4 Au 0.24455(6) 0.19313(2) 0.64974(5) 0.03497(19) Uani 1 1 d . . . . .
C1 C 0.4001(14) 0.1206(4) -0.1504(11) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.3962(18) 0.0851(5) -0.1517(13) 0.040(4) Uani 1 1 d . . . . .
H2 H 0.357489 0.073100 -0.115822 0.048 Uiso 1 1 calc R U . . .
C3 C 0.449(2) 0.0678(6) -0.2054(16) 0.050(6) Uani 1 1 d . . . . .
H3 H 0.444808 0.043636 -0.207322 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5072(18) 0.0844(6) -0.2563(13) 0.041(5) Uani 1 1 d . . . . .
H4 H 0.544335 0.071878 -0.292483 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5113(17) 0.1198(6) -0.2542(13) 0.039(4) Uani 1 1 d . . . . .
H5 H 0.552129 0.131679 -0.289048 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4579(16) 0.1376(5) -0.2032(12) 0.034(4) Uani 1 1 d . . . . .
H6 H 0.459750 0.161827 -0.203496 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4716(15) 0.1616(5) 0.0051(11) 0.030(4) Uani 1 1 d . . . . .
C8 C 0.4775(18) 0.1952(5) 0.0324(13) 0.039(4) Uani 1 1 d . . . . .
H8 H 0.411373 0.209978 0.008021 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5811(18) 0.2074(6) 0.0962(14) 0.044(5) Uani 1 1 d . . . . .
H9 H 0.584808 0.230508 0.115441 0.052 Uiso 1 1 calc R U . . .
C10 C 0.678(2) 0.1861(5) 0.1315(15) 0.046(5) Uani 1 1 d . . . . .
H10 H 0.748732 0.194643 0.173986 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6725(19) 0.1522(5) 0.1046(15) 0.047(5) Uani 1 1 d . . . . .
H11 H 0.738132 0.137297 0.128907 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5684(17) 0.1406(5) 0.0413(13) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.564153 0.117488 0.022514 0.043 Uiso 1 1 calc R U . . .
C13 C 0.502(3) 0.0334(10) 0.139(3) 0.115(6) Uani 1 1 d D . . . .
C14 C 0.679(2) 0.0261(7) 0.087(2) 0.076(9) Uani 1 1 d . . . . .
H14 H 0.634206 0.031876 0.023436 0.091 Uiso 1 1 calc R U . . .
C15 C 0.7694(17) 0.0576(6) 0.1252(17) 0.057(7) Uani 1 1 d . . . . .
H15A H 0.782347 0.060136 0.189764 0.085 Uiso 1 1 calc R U . . .
H15B H 0.734910 0.078615 0.094195 0.085 Uiso 1 1 calc R U . . .
H15C H 0.846031 0.052956 0.114655 0.085 Uiso 1 1 calc R U . . .
C16 C 0.752(2) -0.0081(4) 0.0842(19) 0.055(7) Uani 1 1 d . . . . .
H16A H 0.727948 -0.016965 0.022717 0.083 Uiso 1 1 calc R U . . .
H16B H 0.734397 -0.025112 0.124280 0.083 Uiso 1 1 calc R U . . .
H16C H 0.837652 -0.003070 0.103708 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2692(17) 0.1152(5) -0.0211(13) 0.034(4) Uani 1 1 d . . . . .
H17A H 0.209061 0.101633 -0.066714 0.041 Uiso 1 1 calc R U . . .
H17B H 0.330700 0.099239 0.014927 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2085(15) 0.1327(5) 0.0401(12) 0.030(4) Uani 1 1 d . . . . .
H18A H 0.146494 0.148527 0.003911 0.036 Uiso 1 1 calc R U . . .
H18B H 0.268459 0.146448 0.085300 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0057(15) 0.0858(5) 0.0106(12) 0.030(4) Uani 1 1 d . . . . .
C20 C -0.0934(15) 0.1067(5) -0.0230(13) 0.032(4) Uani 1 1 d . . . . .
H20 H -0.091696 0.129836 -0.004418 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1975(18) 0.0929(6) -0.0857(14) 0.045(5) Uani 1 1 d . . . . .
H21 H -0.266478 0.106690 -0.109493 0.054 Uiso 1 1 calc R U . . .
C22 C -0.1981(18) 0.0597(5) -0.1117(13) 0.039(4) Uani 1 1 d . . . . .
H22 H -0.268045 0.050418 -0.153385 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0993(19) 0.0395(5) -0.0786(14) 0.041(5) Uani 1 1 d . . . . .
H23 H -0.100344 0.016674 -0.098920 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0008(16) 0.0519(4) -0.0166(13) 0.033(4) Uani 1 1 d . . . . .
H24 H 0.067449 0.037384 0.008073 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0798(15) 0.1283(5) 0.1700(12) 0.031(4) Uani 1 1 d . . . . .
C26 C 0.0177(17) 0.1108(5) 0.2187(13) 0.036(4) Uani 1 1 d . . . . .
H26 H 0.012208 0.086652 0.216447 0.043 Uiso 1 1 calc R U . . .
C27 C -0.0369(19) 0.1299(7) 0.2717(13) 0.049(6) Uani 1 1 d . . . . .
H27 H -0.080931 0.118544 0.304926 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0269(19) 0.1654(6) 0.2759(13) 0.044(5) Uani 1 1 d . . . . .
H28 H -0.065554 0.178227 0.310497 0.053 Uiso 1 1 calc R U . . .
C29 C 0.039(2) 0.1816(6) 0.2295(15) 0.049(5) Uani 1 1 d . . . . .
H29 H 0.049750 0.205600 0.234280 0.059 Uiso 1 1 calc R U . . .
C30 C 0.090(2) 0.1632(5) 0.1766(15) 0.045(5) Uani 1 1 d . . . . .
H30 H 0.132755 0.174933 0.143337 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3933(15) 0.1310(5) 0.3747(12) 0.032(4) Uani 1 1 d . . . . .
C32 C 0.4380(17) 0.1196(7) 0.3069(12) 0.047(5) Uani 1 1 d . . . . .
H32 H 0.449819 0.095962 0.298939 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4650(18) 0.1441(7) 0.2506(13) 0.048(5) Uani 1 1 d . . . . .
H33 H 0.496807 0.136814 0.204708 0.057 Uiso 1 1 calc R U . . .
C34 C 0.447(2) 0.1787(7) 0.2600(15) 0.052(6) Uani 1 1 d . . . . .
H34 H 0.464587 0.194750 0.220552 0.062 Uiso 1 1 calc R U . . .
C35 C 0.403(2) 0.1892(6) 0.3263(19) 0.058(7) Uani 1 1 d . . . . .
H35 H 0.389372 0.212814 0.333230 0.070 Uiso 1 1 calc R U . . .
C36 C 0.3763(19) 0.1654(5) 0.3848(17) 0.048(5) Uani 1 1 d . . . . .
H36 H 0.346714 0.173098 0.431564 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5056(14) 0.0836(4) 0.5110(11) 0.024(3) Uani 1 1 d . . . . .
C38 C 0.5211(14) 0.0484(4) 0.5312(11) 0.025(3) Uani 1 1 d . . . . .
H38 H 0.456608 0.032966 0.508465 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6311(16) 0.0368(4) 0.5843(13) 0.032(4) Uani 1 1 d . . . . .
H39 H 0.643202 0.013119 0.597135 0.039 Uiso 1 1 calc R U . . .
C40 C 0.7233(17) 0.0595(5) 0.6187(13) 0.038(4) Uani 1 1 d . . . . .
H40 H 0.798048 0.051622 0.656869 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7080(16) 0.0927(5) 0.5987(13) 0.037(4) Uani 1 1 d . . . . .
H41 H 0.773044 0.107864 0.622532 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5996(15) 0.1058(5) 0.5440(13) 0.033(4) Uani 1 1 d . . . . .
H42 H 0.591071 0.129372 0.529838 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3050(15) 0.1200(4) 0.5287(11) 0.028(4) Uani 1 1 d . . . . .
H43A H 0.313240 0.104300 0.579680 0.033 Uiso 1 1 calc R U . . .
H43B H 0.355406 0.140294 0.551856 0.033 Uiso 1 1 calc R U . . .
C44 C 0.1738(14) 0.1314(4) 0.4914(12) 0.029(4) Uani 1 1 d . . . . .
H44A H 0.123485 0.111048 0.468999 0.035 Uiso 1 1 calc R U . . .
H44B H 0.165527 0.146786 0.439748 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0855(13) 0.1206(4) 0.6454(10) 0.022(3) Uani 1 1 d . . . . .
C46 C 0.0357(15) 0.1310(5) 0.7099(11) 0.031(4) Uani 1 1 d . . . . .
H46 H 0.019689 0.154506 0.715526 0.037 Uiso 1 1 calc R U . . .
C47 C 0.0088(18) 0.1076(7) 0.7665(13) 0.052(6) Uani 1 1 d . . . . .
H47 H -0.025482 0.114872 0.811092 0.063 Uiso 1 1 calc R U . . .
C48 C 0.0321(19) 0.0734(6) 0.7578(16) 0.055(6) Uani 1 1 d . . . . .
H48 H 0.015687 0.057128 0.797386 0.066 Uiso 1 1 calc R U . . .
C49 C 0.0787(19) 0.0632(6) 0.6923(14) 0.043(5) Uani 1 1 d . . . . .
H49 H 0.092557 0.039625 0.685293 0.052 Uiso 1 1 calc R U . . .
C50 C 0.1056(16) 0.0866(5) 0.6366(13) 0.033(4) Uani 1 1 d . . . . .
H50 H 0.138443 0.079138 0.591400 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0282(15) 0.1693(4) 0.5064(12) 0.029(4) Uani 1 1 d . . . . .
C52 C -0.1240(16) 0.1473(5) 0.4740(13) 0.039(4) Uani 1 1 d . . . . .
H52 H -0.115043 0.123752 0.488928 0.047 Uiso 1 1 calc R U . . .
C53 C -0.2347(17) 0.1597(6) 0.4190(15) 0.049(6) Uani 1 1 d . . . . .
H53 H -0.300045 0.144498 0.396377 0.059 Uiso 1 1 calc R U . . .
C54 C -0.2486(16) 0.1942(5) 0.3978(13) 0.040(5) Uani 1 1 d . . . . .
H54 H -0.323683 0.202852 0.362266 0.048 Uiso 1 1 calc R U . . .
C55 C -0.1514(19) 0.2156(5) 0.4292(14) 0.043(5) Uani 1 1 d . . . . .
H55 H -0.159034 0.239090 0.413381 0.051 Uiso 1 1 calc R U . . .
C56 C -0.0423(17) 0.2032(5) 0.4839(14) 0.040(4) Uani 1 1 d . . . . .
H56 H 0.023127 0.218386 0.505994 0.048 Uiso 1 1 calc R U . . .
C57 C -0.015(2) 0.0338(6) 0.3761(17) 0.084(2) Uani 1 1 d D . . . .
C58 C -0.2015(15) 0.0283(4) 0.4105(14) 0.033(2) Uani 1 1 d . . . . .
H58 H -0.153525 0.031478 0.474928 0.040 Uiso 1 1 calc R U . . .
C59 C -0.2715(15) -0.0053(4) 0.4014(14) 0.033(2) Uani 1 1 d . . . . .
H59A H -0.339702 -0.002191 0.424278 0.049 Uiso 1 1 calc R U . . .
H59B H -0.218958 -0.023180 0.436145 0.049 Uiso 1 1 calc R U . . .
H59C H -0.300492 -0.012014 0.338109 0.049 Uiso 1 1 calc R U . . .
C60 C -0.2791(15) 0.0641(4) 0.3739(14) 0.033(2) Uani 1 1 d . . . . .
H60A H -0.291536 0.066669 0.309396 0.049 Uiso 1 1 calc R U . . .
H60B H -0.234488 0.083728 0.406016 0.049 Uiso 1 1 calc R U . . .
H60C H -0.356818 0.062704 0.384800 0.049 Uiso 1 1 calc R U . . .
C61 C 0.495(2) 0.2158(7) 0.6475(19) 0.085(2) Uani 1 1 d D . . . .
C62 C 0.672(2) 0.2252(7) 0.603(2) 0.076(9) Uani 1 1 d . . . . .
H62 H 0.625724 0.221328 0.539057 0.091 Uiso 1 1 calc R U . . .
C63 C 0.7447(15) 0.2575(4) 0.6100(15) 0.033(4) Uani 1 1 d . . . . .
H63A H 0.767921 0.266113 0.671773 0.050 Uiso 1 1 calc R U . . .
H63B H 0.696505 0.274798 0.569420 0.050 Uiso 1 1 calc R U . . .
H63C H 0.816721 0.252691 0.592970 0.050 Uiso 1 1 calc R U . . .
C64 C 0.7536(16) 0.1894(5) 0.6431(17) 0.047(5) Uani 1 1 d . . . . .
H64A H 0.796511 0.182439 0.601316 0.070 Uiso 1 1 calc R U . . .
H64B H 0.699854 0.171045 0.648855 0.070 Uiso 1 1 calc R U . . .
H64C H 0.811216 0.194230 0.702022 0.070 Uiso 1 1 calc R U . . .
C65 C -0.024(2) 0.2111(6) -0.1247(18) 0.095(3) Uani 1 1 d D . . . .
C66 C -0.203(3) 0.2202(7) -0.061(3) 0.081(9) Uani 1 1 d . . . . .
H66 H -0.152308 0.217335 0.003159 0.097 Uiso 1 1 calc R U . . .
C67 C -0.2788(16) 0.2550(4) -0.0726(14) 0.034(4) Uani 1 1 d . . . . .
H67A H -0.320227 0.258924 -0.136458 0.051 Uiso 1 1 calc R U . . .
H67B H -0.224872 0.274162 -0.048461 0.051 Uiso 1 1 calc R U . . .
H67C H -0.337770 0.253152 -0.040066 0.051 Uiso 1 1 calc R U . . .
C68 C -0.2883(15) 0.1859(4) -0.0951(15) 0.038(5) Uani 1 1 d . . . . .
H68A H -0.337352 0.182113 -0.055390 0.057 Uiso 1 1 calc R U . . .
H68B H -0.237604 0.165944 -0.093551 0.057 Uiso 1 1 calc R U . . .
H68C H -0.340528 0.189575 -0.156613 0.057 Uiso 1 1 calc R U . . .
O1 O -0.1203(16) 0.2314(5) -0.1218(17) 0.095(3) Uani 1 1 d D . . . .
O2 O -0.0038(17) 0.1867(4) -0.0723(16) 0.095(3) Uani 1 1 d D . . . .
O3 O 0.488(2) 0.0609(6) 0.090(2) 0.115(6) Uani 1 1 d . . . . .
O4 O 0.589(2) 0.0192(6) 0.131(2) 0.115(6) Uani 1 1 d . . . . .
O5 O 0.4772(18) 0.1902(5) 0.5957(15) 0.085(2) Uani 1 1 d . . . . .
O6 O 0.5861(18) 0.2343(5) 0.6535(15) 0.085(2) Uani 1 1 d . . . . .
O7 O -0.1168(16) 0.0197(4) 0.3572(15) 0.084(2) Uani 1 1 d . . . . .
O8 O 0.0004(16) 0.0584(4) 0.4255(14) 0.084(2) Uani 1 1 d D . . . .
P2 P 0.1394(4) 0.10253(11) 0.0974(3) 0.0268(9) Uani 1 1 d . . . . .
P3 P 0.3601(4) 0.09871(11) 0.4447(3) 0.0262(9) Uani 1 1 d . . . . .
P4 P 0.1177(4) 0.15319(11) 0.5732(3) 0.0252(9) Uani 1 1 d . . . . .
P5 P 0.3402(4) 0.14597(11) -0.0784(3) 0.0247(9) Uani 1 1 d . . . . .
S1 S 0.0637(7) 0.22761(19) -0.1957(7) 0.095(3) Uani 1 1 d D . . . .
S2 S 0.4119(6) 0.01961(16) 0.2107(6) 0.085(3) Uani 1 1 d D . . . .
S3 S 0.0825(6) 0.02021(17) 0.3066(6) 0.084(2) Uani 1 1 d D . . . .
S4 S 0.3944(7) 0.23211(19) 0.7121(6) 0.085(2) Uani 1 1 d D . . . .
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'
Au Au -2.0133 8.8022 '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'
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'
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
P5 Au1 Au4 103.38(11) . 1_554 ?
P5 Au1 S1 170.4(3) . . ?
S1 Au1 Au4 85.4(3) . 1_554 ?
P2 Au2 Au3 101.15(12) . . ?
P2 Au2 S2 170.2(3) . . ?
S2 Au2 Au3 88.1(3) . . ?
P3 Au3 Au2 103.73(12) . . ?
P3 Au3 S3 169.9(3) . . ?
S3 Au3 Au2 85.1(3) . . ?
P4 Au4 Au1 102.32(11) . 1_556 ?
P4 Au4 S4 170.0(3) . . ?
S4 Au4 Au1 86.3(3) . 1_556 ?
C2 C1 P5 123.0(13) . . ?
C6 C1 C2 119.3(17) . . ?
C6 C1 P5 117.7(14) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(18) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(19) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(19) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P5 120.1(15) . . ?
C12 C7 C8 119.1(17) . . ?
C12 C7 P5 120.8(14) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(19) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(19) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(19) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 122.1(18) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
O3 C13 S2 128(3) . . ?
O4 C13 O3 105(2) . . ?
O4 C13 S2 127(3) . . ?
C15 C14 H14 106.2 . . ?
C16 C14 H14 106.2 . . ?
C16 C14 C15 110(2) . . ?
O4 C14 H14 106.2 . . ?
O4 C14 C15 118(3) . . ?
O4 C14 C16 109(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C18 C17 P5 112.2(12) . . ?
P5 C17 H17A 109.2 . . ?
P5 C17 H17B 109.2 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 P2 112.4(12) . . ?
H18A C18 H18B 107.9 . . ?
P2 C18 H18A 109.1 . . ?
P2 C18 H18B 109.1 . . ?
C20 C19 C24 119.7(17) . . ?
C20 C19 P2 119.6(13) . . ?
C24 C19 P2 120.5(14) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(17) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(19) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(19) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(19) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(18) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P2 115.9(14) . . ?
C30 C25 C26 119.7(18) . . ?
C30 C25 P2 124.3(15) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(19) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 121(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(19) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 122(2) . . ?
C29 C30 H30 119.0 . . ?
C32 C31 P3 116.3(16) . . ?
C36 C31 C32 120(2) . . ?
C36 C31 P3 123.6(16) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118(2) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122(2) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 121(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120(2) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P3 118.8(12) . . ?
C42 C37 C38 119.9(15) . . ?
C42 C37 P3 121.3(13) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(15) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(16) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(17) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(18) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 118.4(17) . . ?
C37 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C44 C43 P3 113.1(12) . . ?
P3 C43 H43A 108.9 . . ?
P3 C43 H43B 108.9 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 P4 113.9(11) . . ?
H44A C44 H44B 107.7 . . ?
P4 C44 H44A 108.8 . . ?
P4 C44 H44B 108.8 . . ?
C46 C45 P4 117.7(13) . . ?
C50 C45 C46 119.2(16) . . ?
C50 C45 P4 123.1(13) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(19) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119(2) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(19) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120(2) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(18) . . ?
C49 C50 H50 119.7 . . ?
C52 C51 P4 120.7(14) . . ?
C56 C51 C52 119.2(17) . . ?
C56 C51 P4 120.0(14) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(19) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(19) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 118.9(17) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(19) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.9(19) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
O7 C57 S3 116.1(17) . . ?
O8 C57 O7 116(2) . . ?
O8 C57 S3 126.1(19) . . ?
C59 C58 H58 108.7 . . ?
C59 C58 C60 117.8(14) . . ?
C60 C58 H58 108.7 . . ?
O7 C58 H58 108.7 . . ?
O7 C58 C59 100.4(14) . . ?
O7 C58 C60 112.1(15) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O5 C61 O6 118(2) . . ?
O5 C61 S4 127(2) . . ?
O6 C61 S4 114.9(19) . . ?
C63 C62 H62 108.4 . . ?
C63 C62 C64 115(2) . . ?
C64 C62 H62 108.4 . . ?
O6 C62 H62 108.4 . . ?
O6 C62 C63 103(2) . . ?
O6 C62 C64 113(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C65 S1 115.2(17) . . ?
O2 C65 O1 114.4(19) . . ?
O2 C65 S1 130.0(18) . . ?
C67 C66 H66 110.2 . . ?
C67 C66 C68 113(2) . . ?
C67 C66 O1 96.5(18) . . ?
C68 C66 H66 110.2 . . ?
O1 C66 H66 110.2 . . ?
O1 C66 C68 116(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 O1 C66 120.1(19) . . ?
C13 O4 C14 137(3) . . ?
C61 O6 C62 121(2) . . ?
C57 O7 C58 120.3(19) . . ?
C18 P2 Au2 111.4(6) . . ?
C18 P2 C19 105.9(8) . . ?
C19 P2 Au2 111.9(6) . . ?
C25 P2 Au2 117.0(6) . . ?
C25 P2 C18 105.2(8) . . ?
C25 P2 C19 104.6(8) . . ?
C31 P3 Au3 113.7(6) . . ?
C31 P3 C37 103.7(8) . . ?
C31 P3 C43 107.9(8) . . ?
C37 P3 Au3 116.0(6) . . ?
C37 P3 C43 102.5(7) . . ?
C43 P3 Au3 112.0(6) . . ?
C44 P4 Au4 112.3(6) . . ?
C44 P4 C51 103.8(8) . . ?
C45 P4 Au4 112.9(5) . . ?
C45 P4 C44 107.2(8) . . ?
C45 P4 C51 105.1(8) . . ?
C51 P4 Au4 114.8(6) . . ?
C1 P5 Au1 116.6(6) . . ?
C1 P5 C17 105.3(8) . . ?
C7 P5 Au1 113.2(6) . . ?
C7 P5 C1 103.3(8) . . ?
C7 P5 C17 106.6(9) . . ?
C17 P5 Au1 110.9(6) . . ?
C65 S1 Au1 93.0(7) . . ?
C13 S2 Au2 95.9(13) . . ?
C57 S3 Au3 95.6(7) . . ?
C61 S4 Au4 94.1(9) . . ?
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 Au4 3.3641(12) 1_554 ?
Au1 P5 2.246(4) . ?
Au1 S1 2.298(7) . ?
Au2 Au3 3.3631(12) . ?
Au2 P2 2.244(4) . ?
Au2 S2 2.296(6) . ?
Au3 P3 2.246(4) . ?
Au3 S3 2.294(6) . ?
Au4 P4 2.238(4) . ?
Au4 S4 2.308(7) . ?
C1 C2 1.39(3) . ?
C1 C6 1.39(2) . ?
C1 P5 1.799(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.36(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(3) . ?
C7 C12 1.38(3) . ?
C7 P5 1.796(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(3) . ?
C12 H12 0.9500 . ?
C13 O3 1.30(4) . ?
C13 O4 1.21(4) . ?
C13 S2 1.838(18) . ?
C14 H14 1.0000 . ?
C14 C15 1.62(3) . ?
C14 C16 1.60(3) . ?
C14 O4 1.44(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.52(2) . ?
C17 P5 1.849(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 P2 1.820(17) . ?
C19 C20 1.39(3) . ?
C19 C24 1.39(2) . ?
C19 P2 1.852(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.42(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 C30 1.37(3) . ?
C25 P2 1.815(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.41(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.40(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.36(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(3) . ?
C31 C36 1.38(3) . ?
C31 P3 1.792(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.40(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.41(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.42(2) . ?
C37 C42 1.37(2) . ?
C37 P3 1.805(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.34(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.54(2) . ?
C43 P3 1.836(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 P4 1.822(17) . ?
C45 C46 1.37(2) . ?
C45 C50 1.37(2) . ?
C45 P4 1.821(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.36(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.37(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.38(3) . ?
C51 C56 1.37(3) . ?
C51 P4 1.824(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.38(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.39(3) . ?
C56 H56 0.9500 . ?
C57 O7 1.26(3) . ?
C57 O8 1.217(17) . ?
C57 S3 1.887(17) . ?
C58 H58 1.0000 . ?
C58 C59 1.54(2) . ?
C58 C60 1.67(2) . ?
C58 O7 1.52(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O5 1.27(3) . ?
C61 O6 1.27(3) . ?
C61 S4 1.884(18) . ?
C62 H62 1.0000 . ?
C62 C63 1.51(3) . ?
C62 C64 1.70(3) . ?
C62 O6 1.50(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 O1 1.396(17) . ?
C65 O2 1.234(17) . ?
C65 S1 1.849(17) . ?
C66 H66 1.0000 . ?
C66 C67 1.61(3) . ?
C66 C68 1.67(3) . ?
C66 O1 1.61(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
C1 C2 C3 C4 1(3) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C2 C1 P5 Au1 -127.8(14) . . . . ?
C2 C1 P5 C7 107.3(16) . . . . ?
C2 C1 P5 C17 -4.3(18) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C6 C1 P5 Au1 55.6(15) . . . . ?
C6 C1 P5 C7 -69.3(15) . . . . ?
C6 C1 P5 C17 179.1(14) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
C8 C7 P5 Au1 9.8(17) . . . . ?
C8 C7 P5 C1 136.8(15) . . . . ?
C8 C7 P5 C17 -112.5(16) . . . . ?
C8 C9 C10 C11 -1(3) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C10 C11 C12 C7 0(3) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
C12 C7 P5 Au1 -168.9(13) . . . . ?
C12 C7 P5 C1 -41.9(17) . . . . ?
C12 C7 P5 C17 68.9(17) . . . . ?
C15 C14 O4 C13 66(6) . . . . ?
C16 C14 O4 C13 -167(5) . . . . ?
C17 C18 P2 Au2 49.5(13) . . . . ?
C17 C18 P2 C19 -72.3(14) . . . . ?
C17 C18 P2 C25 177.2(12) . . . . ?
C18 C17 P5 Au1 -50.5(14) . . . . ?
C18 C17 P5 C1 -177.4(12) . . . . ?
C18 C17 P5 C7 73.2(14) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C19 C24 C23 2(3) . . . . ?
C20 C19 P2 Au2 166.3(13) . . . . ?
C20 C19 P2 C18 -72.1(16) . . . . ?
C20 C19 P2 C25 38.8(17) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C19 -3(3) . . . . ?
C24 C19 C20 C21 -1(3) . . . . ?
C24 C19 P2 Au2 -9.3(16) . . . . ?
C24 C19 P2 C18 112.3(15) . . . . ?
C24 C19 P2 C25 -136.9(15) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C25 C30 C29 0(3) . . . . ?
C26 C25 P2 Au2 -58.3(15) . . . . ?
C26 C25 P2 C18 177.5(13) . . . . ?
C26 C25 P2 C19 66.1(15) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
C28 C29 C30 C25 -2(4) . . . . ?
C30 C25 C26 C27 2(3) . . . . ?
C30 C25 P2 Au2 123.8(16) . . . . ?
C30 C25 P2 C18 -0.4(19) . . . . ?
C30 C25 P2 C19 -111.8(18) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C31 C36 C35 1(3) . . . . ?
C32 C31 P3 Au3 -55.8(15) . . . . ?
C32 C31 P3 C37 71.0(15) . . . . ?
C32 C31 P3 C43 179.3(14) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 0(4) . . . . ?
C34 C35 C36 C31 -1(4) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C36 C31 P3 Au3 123.8(16) . . . . ?
C36 C31 P3 C37 -109.3(17) . . . . ?
C36 C31 P3 C43 -1.0(19) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C37 C42 C41 -1(3) . . . . ?
C38 C37 P3 Au3 -16.8(15) . . . . ?
C38 C37 P3 C31 -142.2(13) . . . . ?
C38 C37 P3 C43 105.6(14) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C37 1(3) . . . . ?
C42 C37 C38 C39 0(2) . . . . ?
C42 C37 P3 Au3 165.0(13) . . . . ?
C42 C37 P3 C31 39.6(16) . . . . ?
C42 C37 P3 C43 -72.6(16) . . . . ?
C43 C44 P4 Au4 46.7(14) . . . . ?
C43 C44 P4 C45 -77.9(13) . . . . ?
C43 C44 P4 C51 171.2(12) . . . . ?
C44 C43 P3 Au3 -47.4(13) . . . . ?
C44 C43 P3 C31 78.4(14) . . . . ?
C44 C43 P3 C37 -172.5(12) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C45 C50 C49 -1(3) . . . . ?
C46 C45 P4 Au4 59.2(13) . . . . ?
C46 C45 P4 C44 -176.6(13) . . . . ?
C46 C45 P4 C51 -66.6(14) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C47 C48 C49 C50 2(3) . . . . ?
C48 C49 C50 C45 0(3) . . . . ?
C50 C45 C46 C47 2(3) . . . . ?
C50 C45 P4 Au4 -122.7(14) . . . . ?
C50 C45 P4 C44 1.5(16) . . . . ?
C50 C45 P4 C51 111.5(15) . . . . ?
C51 C52 C53 C54 -1(3) . . . . ?
C52 C51 C56 C55 0(3) . . . . ?
C52 C51 P4 Au4 -163.9(14) . . . . ?
C52 C51 P4 C44 73.1(17) . . . . ?
C52 C51 P4 C45 -39.3(17) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C53 C54 C55 C56 -2(3) . . . . ?
C54 C55 C56 C51 1(3) . . . . ?
C56 C51 C52 C53 0(3) . . . . ?
C56 C51 P4 Au4 19.4(17) . . . . ?
C56 C51 P4 C44 -103.5(16) . . . . ?
C56 C51 P4 C45 144.0(15) . . . . ?
C59 C58 O7 C57 -151(2) . . . . ?
C60 C58 O7 C57 83(3) . . . . ?
C63 C62 O6 C61 166(3) . . . . ?
C64 C62 O6 C61 -69(3) . . . . ?
C67 C66 O1 C65 172(2) . . . . ?
C68 C66 O1 C65 -69(3) . . . . ?
O1 C65 S1 Au1 171(2) . . . . ?
O2 C65 O1 C66 -6(4) . . . . ?
O2 C65 S1 Au1 -1(3) . . . . ?
O3 C13 O4 C14 5(7) . . . . ?
O3 C13 S2 Au2 9(4) . . . . ?
O4 C13 S2 Au2 -174(4) . . . . ?
O5 C61 O6 C62 -2(4) . . . . ?
O5 C61 S4 Au4 -5(3) . . . . ?
O6 C61 S4 Au4 171(2) . . . . ?
O7 C57 S3 Au3 175(2) . . . . ?
O8 C57 O7 C58 -14(4) . . . . ?
O8 C57 S3 Au3 8(3) . . . . ?
P2 C19 C20 C21 -176.5(14) . . . . ?
P2 C19 C24 C23 178.1(15) . . . . ?
P2 C25 C26 C27 -176.0(14) . . . . ?
P2 C25 C30 C29 177.3(18) . . . . ?
P3 C31 C32 C33 180.0(14) . . . . ?
P3 C31 C36 C35 -178.9(17) . . . . ?
P3 C37 C38 C39 -177.9(13) . . . . ?
P3 C37 C42 C41 176.7(14) . . . . ?
P3 C43 C44 P4 -179.1(9) . . . . ?
P4 C45 C46 C47 179.7(14) . . . . ?
P4 C45 C50 C49 -179.4(15) . . . . ?
P4 C51 C52 C53 -177.0(16) . . . . ?
P4 C51 C56 C55 176.7(16) . . . . ?
P5 C1 C2 C3 -176.9(15) . . . . ?
P5 C1 C6 C5 175.7(14) . . . . ?
P5 C7 C8 C9 -178.7(15) . . . . ?
P5 C7 C12 C11 178.5(16) . . . . ?
P5 C17 C18 P2 -179.5(9) . . . . ?
S1 C65 O1 C66 -179(2) . . . . ?
S2 C13 O4 C14 -173(3) . . . . ?
S3 C57 O7 C58 178.7(15) . . . . ?
S4 C61 O6 C62 -178(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9985(4)
2 0.0015(4)
