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#$Date: 2020-07-04 04:47:33 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135076.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_4135076
loop_
_publ_author_name
'Yan, Liang-Liang'
'Yao, Liao-Yuan'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Concentration- and Solvation-Induced Reversible Structural Transformation
 and Assembly of Polynuclear Gold(I) Sulfido Complexes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11560
_journal_page_last               11568
_journal_paper_doi               10.1021/jacs.0c04677
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C150 H138 Au12 N6 P12 S4, 4(Cl), 2(C H4 O)'
_chemical_formula_sum            'C152 H146 Au12 Cl4 N6 O2 P12 S4'
_chemical_formula_weight         5094.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.56(3)
_cell_angle_beta                 110.52(3)
_cell_angle_gamma                107.89(3)
_cell_formula_units_Z            1
_cell_length_a                   16.755(3)
_cell_length_b                   16.845(3)
_cell_length_c                   18.531(4)
_cell_measurement_reflns_used    93523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      0.474
_cell_volume                     4304(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_number            14855
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         30.009
_diffrn_reflns_theta_min         2.562
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    15.344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.562
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         14855
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1278P)²+11.8072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14660
_reflns_number_total             14855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04677_si_003.cif
_cod_data_source_block           p-1_sq
_cod_depositor_comments
'Adding full bibliography for 4135076--4135079.cif.'
_cod_original_cell_volume        4304.2(19)
_cod_database_code               4135076
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C56) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C25(H25), C24(H24),
 C23(H23), C22(H22), C21(H21), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34),
  C68(H68), C67(H67), C66(H66), C65(H65), C64(H64), C71(H71), C19(H19),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C44(H44), C43(H43), C42(H42),
  C41(H41), C40(H40), C57(H57), C56(H56), C55(H55), C54(H54), C53(H53),
 C72(H72), C15(H15), C74(H74), C75(H75), C73(H73), C16(H16), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C7(H7), C6(H6), C5(H5), C4(H4), C3(H3),
 C18(H18), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17)
4.b Fitted hexagon refined as free rotating group:
 C27(C32,C31,C30,C29,C28), C20(C25,C24,C23,C22,C21), C33(C38,C37,C36,C35,C34),
 C69(C68,C67,C66,C65,C64), C58(C59,C60,C61,C62,C63), C39(C44,C43,C42,C41,C40),
 C52(C57,C56,C55,C54,C53), C45(C46,C47,C48,C49,C50), C2(C7,C6,C5,C4,C3), C8(C9,
 C10,C11,C12,C13)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C77(H77A,H77B,H77C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au4 Au 0.78607(2) 0.57146(2) 0.54058(2) 0.05507(11) Uani 1 1 d . . . . .
Au2 Au 0.83812(2) 0.39968(2) 0.52886(2) 0.05485(11) Uani 1 1 d . . . . .
Au3 Au 0.98514(2) 0.71556(2) 0.63916(2) 0.05619(12) Uani 1 1 d . . . . .
Au1 Au 1.03561(2) 0.52587(2) 0.63926(2) 0.05889(12) Uani 1 1 d . . . . .
Au5 Au 0.67867(2) 0.33925(2) 0.36104(2) 0.05840(12) Uani 1 1 d . . . . .
Au6 Au 0.80764(2) 0.27703(2) 0.31209(2) 0.06095(12) Uani 1 1 d . . . . .
S2 S 0.80637(13) 0.47897(13) 0.44155(12) 0.0534(4) Uani 1 1 d . . . . .
S1 S 1.04379(13) 0.62983(13) 0.57614(13) 0.0550(4) Uani 1 1 d . . . . .
P3 P 0.93967(15) 0.81574(15) 0.69672(14) 0.0585(5) Uani 1 1 d . . . . .
P4 P 0.76253(15) 0.65635(15) 0.63807(14) 0.0587(5) Uani 1 1 d . . . . .
P5 P 0.55305(15) 0.20570(15) 0.27720(15) 0.0621(5) Uani 1 1 d . . . . .
P6 P 0.67179(16) 0.17966(17) 0.19692(16) 0.0682(6) Uani 1 1 d . . . . .
P1 P 1.05203(17) 0.43396(17) 0.70851(15) 0.0651(5) Uani 1 1 d . . . . .
P2 P 0.85079(17) 0.30651(15) 0.59755(14) 0.0618(5) Uani 1 1 d . . . . .
N2 N 0.8242(5) 0.7704(5) 0.6718(5) 0.0592(16) Uani 1 1 d . . . . .
N1 N 0.9589(6) 0.3324(5) 0.6681(5) 0.0647(18) Uani 1 1 d . . . . .
C27 C 0.9534(4) 0.9032(4) 0.6568(4) 0.066(2) Uani 1 1 d . . . . .
C32 C 1.0377(4) 0.9807(5) 0.6949(4) 0.082(3) Uani 1 1 d G . . . .
H32 H 1.086209 0.990137 0.744765 0.099 Uiso 1 1 calc R . . . .
C31 C 1.0494(5) 1.0440(4) 0.6585(5) 0.094(4) Uani 1 1 d G . . . .
H31 H 1.105808 1.095836 0.684066 0.113 Uiso 1 1 calc R . . . .
C30 C 0.9769(7) 1.0299(5) 0.5840(5) 0.096(4) Uani 1 1 d G . . . .
H30 H 0.984737 1.072236 0.559691 0.115 Uiso 1 1 calc R . . . .
C29 C 0.8926(6) 0.9524(5) 0.5459(4) 0.096(4) Uani 1 1 d G . . . .
H29 H 0.844066 0.942937 0.496016 0.115 Uiso 1 1 calc R . . . .
C28 C 0.8809(4) 0.8891(4) 0.5822(4) 0.075(2) Uani 1 1 d G . . . .
H28 H 0.824465 0.837236 0.556714 0.090 Uiso 1 1 calc R . . . .
N3 N 0.5759(5) 0.1371(5) 0.2123(5) 0.0653(18) Uani 1 1 d . . . . .
C20 C 0.8154(5) 0.1940(3) 0.5261(4) 0.068(2) Uani 1 1 d . . . . .
C25 C 0.7479(5) 0.1159(4) 0.5193(4) 0.073(2) Uani 1 1 d G . . . .
H25 H 0.718301 0.119448 0.553296 0.088 Uiso 1 1 calc R . . . .
C24 C 0.7245(5) 0.0325(3) 0.4616(4) 0.080(3) Uani 1 1 d G . . . .
H24 H 0.679321 -0.019680 0.457052 0.096 Uiso 1 1 calc R . . . .
C23 C 0.7687(6) 0.0272(3) 0.4108(4) 0.084(3) Uani 1 1 d G . . . .
H23 H 0.753036 -0.028527 0.372231 0.100 Uiso 1 1 calc R . . . .
C22 C 0.8362(6) 0.1053(5) 0.4177(5) 0.095(4) Uani 1 1 d G . . . .
H22 H 0.865731 0.101753 0.383653 0.114 Uiso 1 1 calc R . . . .
C21 C 0.8595(5) 0.1887(4) 0.4753(5) 0.088(3) Uani 1 1 d G . . . .
H21 H 0.904713 0.240882 0.479897 0.105 Uiso 1 1 calc R . . . .
C33 C 1.0055(4) 0.8681(4) 0.8091(3) 0.063(2) Uani 1 1 d . . . . .
C38 C 1.0395(5) 0.8183(4) 0.8514(4) 0.079(3) Uani 1 1 d G . . . .
H38 H 1.034821 0.762864 0.821746 0.094 Uiso 1 1 calc R . . . .
C37 C 1.0804(6) 0.8514(5) 0.9381(4) 0.094(4) Uani 1 1 d G . . . .
H37 H 1.103183 0.818021 0.966348 0.113 Uiso 1 1 calc R . . . .
C36 C 1.0874(6) 0.9342(5) 0.9824(3) 0.094(4) Uani 1 1 d G . . . .
H36 H 1.114812 0.956333 1.040367 0.113 Uiso 1 1 calc R . . . .
C35 C 1.0534(5) 0.9840(4) 0.9401(3) 0.081(3) Uani 1 1 d G . . . .
H35 H 1.058080 1.039489 0.969784 0.097 Uiso 1 1 calc R . . . .
C34 C 1.0125(4) 0.9510(4) 0.8535(3) 0.068(2) Uani 1 1 d G . . . .
H34 H 0.989717 0.984333 0.825182 0.081 Uiso 1 1 calc R . . . .
C69 C 0.4559(4) 0.2231(4) 0.2114(4) 0.072(2) Uani 1 1 d . . . . .
C68 C 0.3621(4) 0.1624(4) 0.1779(4) 0.082(3) Uani 1 1 d G . . . .
H68 H 0.346429 0.113223 0.193195 0.098 Uiso 1 1 calc R . . . .
C67 C 0.2917(3) 0.1752(6) 0.1214(5) 0.100(5) Uani 1 1 d G . . . .
H67 H 0.228872 0.134626 0.098892 0.121 Uiso 1 1 calc R . . . .
C66 C 0.3150(6) 0.2487(7) 0.0984(4) 0.115(6) Uani 1 1 d G . . . .
H66 H 0.267922 0.257292 0.060628 0.138 Uiso 1 1 calc R . . . .
C65 C 0.4089(6) 0.3094(5) 0.1320(5) 0.108(4) Uani 1 1 d G . . . .
H65 H 0.424530 0.358556 0.116666 0.130 Uiso 1 1 calc R . . . .
C64 C 0.4793(4) 0.2966(5) 0.1885(5) 0.088(3) Uani 1 1 d G . . . .
H64 H 0.542089 0.337155 0.210969 0.106 Uiso 1 1 calc R . . . .
C70 C 0.5101(6) 0.1392(6) 0.3299(6) 0.067(2) Uani 1 1 d . . . . .
C71 C 0.5270(7) 0.0653(7) 0.3338(7) 0.075(3) Uani 1 1 d . . . . .
H71 H 0.559608 0.046549 0.307096 0.090 Uiso 1 1 calc R . . . .
C51 C 0.4948(7) 0.0516(7) 0.1467(6) 0.078(3) Uani 1 1 d . . . . .
H51A H 0.506166 0.001022 0.154504 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.487672 0.050398 0.092663 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.438293 0.048286 0.150534 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.8075(9) 0.3038(7) 0.7302(7) 0.079(3) Uani 1 1 d . . . . .
H19 H 0.871644 0.323885 0.763496 0.094 Uiso 1 1 calc R . . . .
C58 C 0.6855(5) 0.0801(4) 0.1511(4) 0.076(3) Uani 1 1 d . . . . .
C59 C 0.6940(6) 0.0239(5) 0.1947(4) 0.088(3) Uani 1 1 d G . . . .
H59 H 0.688838 0.035826 0.244079 0.105 Uiso 1 1 calc R . . . .
C60 C 0.7102(6) -0.0502(5) 0.1645(5) 0.105(4) Uani 1 1 d G . . . .
H60 H 0.715903 -0.087848 0.193691 0.126 Uiso 1 1 calc R . . . .
C61 C 0.7180(6) -0.0681(5) 0.0907(5) 0.110(5) Uani 1 1 d G . . . .
H61 H 0.728826 -0.117627 0.070544 0.132 Uiso 1 1 calc R . . . .
C62 C 0.7095(6) -0.0118(7) 0.0471(4) 0.100(4) Uani 1 1 d G . . . .
H62 H 0.714683 -0.023733 -0.002217 0.120 Uiso 1 1 calc R . . . .
C63 C 0.6933(5) 0.0623(6) 0.0773(4) 0.103(4) Uani 1 1 d G . . . .
H63 H 0.687617 0.099942 0.048169 0.124 Uiso 1 1 calc R . . . .
C39 C 0.6419(3) 0.6410(4) 0.5974(4) 0.066(2) Uani 1 1 d . . . . .
C44 C 0.6046(4) 0.6544(4) 0.5239(4) 0.071(2) Uani 1 1 d G . . . .
H44 H 0.643372 0.676822 0.500964 0.085 Uiso 1 1 calc R . . . .
C43 C 0.5092(5) 0.6343(5) 0.4847(4) 0.095(4) Uani 1 1 d G . . . .
H43 H 0.484295 0.643338 0.435544 0.114 Uiso 1 1 calc R . . . .
C42 C 0.4512(3) 0.6008(5) 0.5190(6) 0.104(5) Uani 1 1 d G . . . .
H42 H 0.387465 0.587418 0.492808 0.125 Uiso 1 1 calc R . . . .
C41 C 0.4885(4) 0.5874(5) 0.5925(6) 0.102(5) Uani 1 1 d G . . . .
H41 H 0.449711 0.564981 0.615494 0.122 Uiso 1 1 calc R . . . .
C40 C 0.5838(5) 0.6075(5) 0.6317(4) 0.077(3) Uani 1 1 d G . . . .
H40 H 0.608788 0.598465 0.680916 0.092 Uiso 1 1 calc R . . . .
C26 C 0.7855(7) 0.8308(7) 0.7029(7) 0.074(2) Uani 1 1 d . . . . .
H26A H 0.836147 0.888627 0.741680 0.111 Uiso 1 1 calc GR . . . .
H26B H 0.751802 0.804925 0.730326 0.111 Uiso 1 1 calc GR . . . .
H26C H 0.743392 0.838145 0.656862 0.111 Uiso 1 1 calc GR . . . .
C52 C 0.6445(6) 0.2222(7) 0.1153(5) 0.087(3) Uani 1 1 d . U . . .
C57 C 0.5529(5) 0.1940(9) 0.0551(7) 0.151(9) Uani 1 1 d G . . . .
H57 H 0.502499 0.153315 0.057222 0.181 Uiso 1 1 calc R . . . .
C56 C 0.5365(8) 0.2266(11) -0.0085(8) 0.183(10) Uani 1 1 d G U . . .
H56 H 0.475221 0.207767 -0.048783 0.219 Uiso 1 1 calc R . . . .
C55 C 0.6118(11) 0.2874(11) -0.0117(8) 0.182(11) Uani 1 1 d G . . . .
H55 H 0.600905 0.309233 -0.054180 0.218 Uiso 1 1 calc R . . . .
C54 C 0.7035(9) 0.3156(10) 0.0486(10) 0.211(11) Uani 1 1 d G U . . .
H54 H 0.753868 0.356247 0.046428 0.253 Uiso 1 1 calc R . . . .
C53 C 0.7198(5) 0.2829(8) 0.1121(8) 0.142(6) Uani 1 1 d G U . . .
H53 H 0.781147 0.301796 0.152434 0.171 Uiso 1 1 calc R . . . .
C72 C 0.4940(8) 0.0170(8) 0.3797(7) 0.084(3) Uani 1 1 d . . . . .
H72 H 0.504408 -0.033543 0.382492 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7745(7) 0.2906(6) 0.6465(6) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.6789(8) 0.2641(7) 0.5996(8) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.655619 0.256834 0.543813 0.093 Uiso 1 1 calc R . . . .
C74 C 0.4303(8) 0.1188(7) 0.4150(8) 0.081(3) Uani 1 1 d . . . . .
H74 H 0.398349 0.137475 0.442407 0.097 Uiso 1 1 calc R . . . .
C75 C 0.4610(7) 0.1669(7) 0.3694(7) 0.079(3) Uani 1 1 d . . . . .
H75 H 0.448478 0.216320 0.365940 0.095 Uiso 1 1 calc R . . . .
C1 C 0.9742(9) 0.2616(8) 0.7002(7) 0.082(3) Uani 1 1 d . . . . .
H1A H 1.036597 0.266872 0.712046 0.123 Uiso 1 1 calc GR . . . .
H1B H 0.928709 0.202789 0.658828 0.123 Uiso 1 1 calc GR . . . .
H1C H 0.967172 0.270039 0.750317 0.123 Uiso 1 1 calc GR . . . .
C73 C 0.4470(7) 0.0463(8) 0.4190(8) 0.083(3) Uani 1 1 d . . . . .
H73 H 0.426113 0.015599 0.449233 0.099 Uiso 1 1 calc R . . . .
C16 C 0.6185(9) 0.2486(8) 0.6334(8) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.554602 0.229801 0.600135 0.102 Uiso 1 1 calc R . . . .
C45 C 0.7909(6) 0.6271(5) 0.7284(4) 0.067(2) Uani 1 1 d . . . . .
C46 C 0.8181(7) 0.6892(5) 0.8066(4) 0.094(4) Uani 1 1 d G . . . .
H46 H 0.815323 0.744428 0.811892 0.113 Uiso 1 1 calc R . . . .
C47 C 0.8494(8) 0.6686(7) 0.8768(4) 0.099(4) Uani 1 1 d G . . . .
H47 H 0.867643 0.710144 0.929075 0.119 Uiso 1 1 calc R . . . .
C48 C 0.8535(10) 0.5860(8) 0.8688(6) 0.137(6) Uani 1 1 d G U . . .
H48 H 0.874519 0.572293 0.915811 0.164 Uiso 1 1 calc R . . . .
C49 C 0.8263(11) 0.5240(6) 0.7907(7) 0.190(10) Uani 1 1 d G U . . .
H49 H 0.829075 0.468724 0.785362 0.228 Uiso 1 1 calc R . . . .
C50 C 0.7950(9) 0.5445(5) 0.7205(5) 0.142(6) Uani 1 1 d G U . . .
H50 H 0.776754 0.503006 0.668178 0.170 Uiso 1 1 calc R . . . .
C2 C 1.1505(7) 0.4116(8) 0.7039(6) 0.112(5) Uani 1 1 d . . . . .
C7 C 1.1331(6) 0.3408(7) 0.6355(6) 0.093(4) Uani 1 1 d G . . . .
H7 H 1.071405 0.301218 0.596177 0.112 Uiso 1 1 calc R . . . .
C6 C 1.2079(9) 0.3293(8) 0.6259(7) 0.146(7) Uani 1 1 d G . . . .
H6 H 1.196314 0.282010 0.580072 0.175 Uiso 1 1 calc R . . . .
C5 C 1.3001(7) 0.3886(11) 0.6846(10) 0.171(8) Uani 1 1 d G U . . .
H5 H 1.350203 0.380860 0.678182 0.206 Uiso 1 1 calc R . . . .
C4 C 1.3175(6) 0.4593(10) 0.7531(9) 0.167(8) Uani 1 1 d G U . . .
H4 H 1.379185 0.498919 0.792399 0.200 Uiso 1 1 calc R . . . .
C3 C 1.2427(9) 0.4708(8) 0.7627(7) 0.156(7) Uani 1 1 d G U . . .
H3 H 1.254277 0.518128 0.808506 0.187 Uiso 1 1 calc R . . . .
C18 C 0.7459(10) 0.2874(9) 0.7648(8) 0.091(3) Uani 1 1 d . . . . .
H18 H 0.768548 0.294668 0.820565 0.110 Uiso 1 1 calc R . . . .
C8 C 1.0788(7) 0.4851(7) 0.8157(5) 0.087(3) Uani 1 1 d . . . . .
C9 C 1.0476(8) 0.5496(8) 0.8394(7) 0.130(6) Uani 1 1 d G U . . .
H9 H 1.019055 0.571613 0.801054 0.156 Uiso 1 1 calc R . . . .
C10 C 1.0592(11) 0.5813(9) 0.9204(9) 0.173(9) Uani 1 1 d G U . . .
H10 H 1.038324 0.624459 0.936234 0.208 Uiso 1 1 calc R . . . .
C11 C 1.1019(11) 0.5485(11) 0.9777(6) 0.154(7) Uani 1 1 d G U . . .
H11 H 1.109650 0.569655 1.031880 0.185 Uiso 1 1 calc R . . . .
C12 C 1.1331(10) 0.4840(11) 0.9540(7) 0.179(9) Uani 1 1 d G U . . .
H12 H 1.161708 0.462005 0.992346 0.215 Uiso 1 1 calc R . . . .
C13 C 1.1216(9) 0.4523(8) 0.8730(8) 0.156(7) Uani 1 1 d G U . . .
H13 H 1.142441 0.409158 0.857165 0.187 Uiso 1 1 calc R . . . .
C17 C 0.6501(10) 0.2600(9) 0.7159(9) 0.096(4) Uani 1 1 d . . . . .
H17 H 0.608335 0.249715 0.738658 0.115 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9584(3) 0.2643(2) 0.9087(2) 0.1035(10) Uani 1 1 d . . . . .
Cl2 Cl 0.3672(3) 0.2101(2) 0.5960(3) 0.1105(11) Uani 1 1 d . . . . .
O1 O 0.8521(7) 0.0623(6) 0.8055(6) 0.104(3) Uani 1 1 d . . . . .
H1 H 0.807421 0.032795 0.811320 0.156 Uiso 1 1 calc GR . . . .
C77 C 0.8191(10) 0.0616(8) 0.7229(8) 0.100(4) Uani 1 1 d . . . . .
H77A H 0.760225 0.009555 0.686587 0.150 Uiso 1 1 calc GR . . . .
H77B H 0.864609 0.059513 0.703252 0.150 Uiso 1 1 calc GR . . . .
H77C H 0.810236 0.115408 0.723471 0.150 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.5250 11.1659 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1855 0.2153 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1331 0.1307 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1566 0.1676 '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
Au3 Au4 Au2 96.69(3) . . ?
S2 Au4 Au2 46.32(5) . . ?
S2 Au4 Au3 98.43(6) . . ?
P4 Au4 Au2 131.78(7) . . ?
P4 Au4 Au3 83.36(7) . . ?
P4 Au4 S2 177.44(8) . . ?
Au1 Au2 Au4 88.70(4) . . ?
Au1 Au2 Au5 143.82(3) . . ?
Au5 Au2 Au4 76.70(4) . . ?
S2 Au2 Au4 45.24(5) . . ?
S2 Au2 Au1 96.83(6) . . ?
S2 Au2 Au5 49.84(5) . . ?
P2 Au2 Au4 138.29(7) . . ?
P2 Au2 Au1 90.72(7) . . ?
P2 Au2 Au5 122.11(7) . . ?
P2 Au2 S2 171.92(8) . . ?
Au4 Au3 Au6 136.08(2) . 2_766 ?
S1 Au3 Au4 93.36(6) . . ?
S1 Au3 Au6 46.22(6) . 2_766 ?
P3 Au3 Au4 92.15(6) . . ?
P3 Au3 Au6 130.22(7) . 2_766 ?
P3 Au3 S1 171.64(8) . . ?
Au2 Au1 Au6 143.35(3) . 2_766 ?
S1 Au1 Au2 97.75(6) . . ?
S1 Au1 Au6 46.35(5) . 2_766 ?
P1 Au1 Au2 90.49(7) . . ?
P1 Au1 Au6 125.84(7) . 2_766 ?
P1 Au1 S1 171.15(8) . . ?
Au2 Au5 Au6 79.99(3) . . ?
S2 Au5 Au2 50.90(6) . . ?
S2 Au5 Au6 87.12(6) . . ?
P5 Au5 Au2 131.96(8) . . ?
P5 Au5 Au6 92.72(7) . . ?
P5 Au5 S2 177.05(8) . . ?
Au1 Au6 Au3 66.96(3) 2_766 2_766 ?
Au5 Au6 Au3 149.19(2) . 2_766 ?
Au5 Au6 Au1 96.59(3) . 2_766 ?
S1 Au6 Au3 45.61(6) 2_766 2_766 ?
S1 Au6 Au1 46.18(6) 2_766 2_766 ?
S1 Au6 Au5 104.02(6) 2_766 . ?
P6 Au6 Au3 128.00(8) . 2_766 ?
P6 Au6 Au1 133.79(8) . 2_766 ?
P6 Au6 Au5 82.42(8) . . ?
P6 Au6 S1 173.57(9) . 2_766 ?
Au4 S2 Au2 88.44(7) . . ?
Au4 S2 Au5 113.61(9) . . ?
Au5 S2 Au2 79.25(7) . . ?
Au3 S1 Au1 100.28(8) . . ?
Au3 S1 Au6 88.17(8) . 2_766 ?
Au1 S1 Au6 87.46(8) . 2_766 ?
N2 P3 Au3 113.1(3) . . ?
N2 P3 C27 104.2(4) . . ?
N2 P3 C33 107.7(3) . . ?
C27 P3 Au3 110.1(2) . . ?
C27 P3 C33 108.0(3) . . ?
C33 P3 Au3 113.2(2) . . ?
N2 P4 Au4 115.4(3) . . ?
N2 P4 C39 103.0(3) . . ?
N2 P4 C45 107.5(4) . . ?
C39 P4 Au4 111.1(2) . . ?
C39 P4 C45 108.6(4) . . ?
C45 P4 Au4 110.8(3) . . ?
N3 P5 Au5 112.3(3) . . ?
N3 P5 C69 106.6(4) . . ?
N3 P5 C70 104.5(4) . . ?
C69 P5 Au5 110.1(2) . . ?
C70 P5 Au5 115.3(3) . . ?
C70 P5 C69 107.4(4) . . ?
N3 P6 Au6 116.2(3) . . ?
N3 P6 C58 103.5(4) . . ?
N3 P6 C52 110.4(5) . . ?
C58 P6 Au6 108.7(3) . . ?
C52 P6 Au6 113.1(3) . . ?
C52 P6 C58 103.7(5) . . ?
N1 P1 Au1 116.1(3) . . ?
N1 P1 C2 106.8(5) . . ?
N1 P1 C8 106.5(4) . . ?
C2 P1 Au1 105.4(4) . . ?
C8 P1 Au1 112.5(4) . . ?
C8 P1 C2 109.2(5) . . ?
N1 P2 Au2 116.2(3) . . ?
N1 P2 C20 102.8(4) . . ?
N1 P2 C14 108.0(4) . . ?
C20 P2 Au2 110.7(2) . . ?
C14 P2 Au2 113.6(3) . . ?
C14 P2 C20 104.4(4) . . ?
P3 N2 P4 120.5(4) . . ?
C26 N2 P3 117.8(6) . . ?
C26 N2 P4 119.1(6) . . ?
P2 N1 P1 124.6(4) . . ?
C1 N1 P1 117.7(7) . . ?
C1 N1 P2 117.7(7) . . ?
C32 C27 P3 121.1(4) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 P3 118.6(4) . . ?
C31 C32 C27 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
P5 N3 P6 120.4(4) . . ?
C51 N3 P5 117.1(6) . . ?
C51 N3 P6 118.3(6) . . ?
C25 C20 P2 124.3(4) . . ?
C25 C20 C21 120.0 . . ?
C21 C20 P2 115.7(4) . . ?
C24 C25 C20 120.0 . . ?
C25 C24 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C38 C33 P3 118.0(4) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 P3 121.5(4) . . ?
C33 C38 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C68 C69 P5 123.0(4) . . ?
C68 C69 C64 120.0 . . ?
C64 C69 P5 116.7(4) . . ?
C67 C68 C69 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C66 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C69 120.0 . . ?
C71 C70 P5 122.0(8) . . ?
C71 C70 C75 120.3(10) . . ?
C75 C70 P5 117.6(8) . . ?
C70 C71 C72 119.4(10) . . ?
C14 C19 C18 120.8(12) . . ?
C59 C58 P6 117.9(4) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 P6 121.9(4) . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C58 120.0 . . ?
C44 C39 P4 117.3(4) . . ?
C44 C39 C40 120.0 . . ?
C40 C39 P4 122.3(4) . . ?
C43 C44 C39 120.0 . . ?
C44 C43 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C40 C39 120.0 . . ?
C57 C52 P6 122.7(6) . . ?
C57 C52 C53 120.0 . . ?
C53 C52 P6 117.3(6) . . ?
C56 C57 C52 120.0 . . ?
C55 C56 C57 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C73 C72 C71 119.2(11) . . ?
C19 C14 P2 122.5(8) . . ?
C19 C14 C15 117.9(10) . . ?
C15 C14 P2 119.5(8) . . ?
C16 C15 C14 121.4(11) . . ?
C73 C74 C75 120.7(11) . . ?
C70 C75 C74 119.1(11) . . ?
C74 C73 C72 121.3(11) . . ?
C15 C16 C17 121.2(13) . . ?
C46 C45 P4 121.1(5) . . ?
C46 C45 C50 120.0 . . ?
C50 C45 P4 118.6(5) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C7 C2 P1 119.1(7) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 P1 120.4(7) . . ?
C2 C7 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C19 C18 C17 119.9(12) . . ?
C9 C8 P1 120.4(7) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 P1 119.2(7) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C16 C17 C18 118.7(12) . . ?
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
Au4 Au2 3.2510(8) . ?
Au4 Au3 3.005(2) . ?
Au4 S2 2.309(2) . ?
Au4 P4 2.258(2) . ?
Au2 Au1 2.9234(19) . ?
Au2 Au5 2.9775(17) . ?
Au2 S2 2.352(2) . ?
Au2 P2 2.254(2) . ?
Au3 Au6 3.2201(9) 2_766 ?
Au3 S1 2.302(2) . ?
Au3 P3 2.254(2) . ?
Au1 Au6 3.2113(16) 2_766 ?
Au1 S1 2.319(2) . ?
Au1 P1 2.251(3) . ?
Au5 Au6 2.9849(8) . ?
Au5 S2 2.316(2) . ?
Au5 P5 2.250(3) . ?
Au6 S1 2.326(2) 2_766 ?
Au6 P6 2.255(3) . ?
P3 N2 1.685(7) . ?
P3 C27 1.787(5) . ?
P3 C33 1.806(5) . ?
P4 N2 1.707(8) . ?
P4 C39 1.800(5) . ?
P4 C45 1.801(7) . ?
P5 N3 1.694(8) . ?
P5 C69 1.813(5) . ?
P5 C70 1.799(11) . ?
P6 N3 1.699(8) . ?
P6 C58 1.814(6) . ?
P6 C52 1.798(8) . ?
P1 N1 1.692(8) . ?
P1 C2 1.826(9) . ?
P1 C8 1.796(8) . ?
P2 N1 1.664(8) . ?
P2 C20 1.811(5) . ?
P2 C14 1.802(10) . ?
N2 C26 1.477(12) . ?
N1 C1 1.502(12) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
N3 C51 1.490(10) . ?
C20 C25 1.3900 . ?
C20 C21 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C69 C68 1.3900 . ?
C69 C64 1.3900 . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C70 C71 1.373(15) . ?
C70 C75 1.387(14) . ?
C71 C72 1.437(16) . ?
C19 C14 1.385(14) . ?
C19 C18 1.387(16) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C39 C44 1.3900 . ?
C39 C40 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C52 C57 1.3900 . ?
C52 C53 1.3900 . ?
C57 C56 1.3900 . ?
C56 C55 1.3900 . ?
C55 C54 1.3900 . ?
C54 C53 1.3900 . ?
C72 C73 1.367(16) . ?
C14 C15 1.387(15) . ?
C15 C16 1.357(16) . ?
C74 C75 1.416(16) . ?
C74 C73 1.346(17) . ?
C16 C17 1.372(18) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C18 C17 1.393(19) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
O1 C77 1.429(16) . ?
