#------------------------------------------------------------------------------
#$Date: 2021-11-23 00:58:26 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129281.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_7129281
loop_
_publ_author_name
'Dahlen, Milena'
'Seifert, Tim P.'
'Lebedkin, Sergei'
'Gamer, Michael T.'
'Kappes, Manfred M.'
'Roesky, Peter W.'
_publ_section_title
;
 Tetra- and hexanuclear string complexes of the coinage metals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06034A
_journal_year                    2021
_chemical_formula_moiety         'C41 H37 Au4 Cl3 N2 P2 S, 1.5(C4 H8 O)'
_chemical_formula_sum            'C47 H49 Au4 Cl3 N2 O1.5 P2 S'
_chemical_formula_weight         1654.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-02
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.695(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.7643(13)
_cell_length_b                   12.9640(4)
_cell_length_c                   31.9939(16)
_cell_measurement_reflns_used    37939
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.46
_cell_volume                     10842.1(9)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48035
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.071
_exptl_absorpt_correction_T_max  0.5931
_exptl_absorpt_correction_T_min  0.0814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       plate
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.037
_refine_diff_density_max         5.783
_refine_diff_density_min         -4.358
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         24014
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0803
_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)+(0.1451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15146
_reflns_number_total             24014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06034a2.cif
_cod_data_source_block           md126
_cod_original_formula_sum        'C47 H49 Au4 Cl3 N2 O1.50 P2 S'
_cod_database_code               7129281
_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   0.685
_shelx_estimated_absorpt_t_min   0.093
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C20, C22, C21, C23, C24, N2, P2, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C25 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim N2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
  C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,
 H93B), C94(H94A,H94B)
4.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C1(H1),
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
  C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S2 S 0.44902(17) 0.5255(3) 0.26057(15) 0.0484(11) Uani 1 1 d . . . . .
P3 P 0.31069(15) 0.5994(3) 0.34253(14) 0.0367(9) Uani 1 1 d . . . . .
N3 N 0.3671(5) 0.3985(8) 0.3430(4) 0.035(3) Uani 1 1 d . . . . .
Cl4 Cl 0.40654(16) 0.7639(3) 0.27369(19) 0.0637(14) Uani 1 1 d . . . . .
N4 N 0.4389(5) 0.3389(8) 0.3974(4) 0.035(3) Uani 1 1 d . . . . .
P4 P 0.50969(15) 0.1740(3) 0.37944(14) 0.0336(9) Uani 1 1 d . . . . .
Cl5 Cl 0.53603(17) 0.6000(3) 0.40682(15) 0.0553(12) Uani 1 1 d . . . . .
Au5 Au 0.36066(2) 0.67036(5) 0.30817(2) 0.04355(18) Uani 1 1 d . . . . .
Cl6 Cl 0.38141(15) 0.2294(3) 0.24859(14) 0.0461(9) Uani 1 1 d . . . . .
Au6 Au 0.40896(2) 0.46629(4) 0.30705(2) 0.03541(15) Uani 1 1 d . . . . .
Au7 Au 0.48516(2) 0.45991(4) 0.39702(2) 0.03743(16) Uani 1 1 d . . . . .
Au8 Au 0.44572(2) 0.20354(4) 0.31549(2) 0.03739(16) Uani 1 1 d . . . . .
C42 C 0.3906(6) 0.3385(11) 0.3758(5) 0.038(3) Uani 1 1 d . . . . .
H42 H 0.370397 0.289757 0.384639 0.045 Uiso 1 1 calc R . . . .
C43 C 0.3114(6) 0.3917(11) 0.3218(5) 0.037(4) Uani 1 1 d . . . . .
C44 C 0.2813(5) 0.4786(10) 0.3197(4) 0.025(3) Uani 1 1 d . . . . .
C45 C 0.2285(5) 0.4693(11) 0.3002(5) 0.036(3) Uani 1 1 d . . . . .
H45 H 0.207414 0.528458 0.297031 0.043 Uiso 1 1 calc R . . . .
C46 C 0.2067(5) 0.3749(12) 0.2854(6) 0.042(4) Uani 1 1 d . . . . .
H46 H 0.170578 0.369518 0.272716 0.051 Uiso 1 1 calc R . . . .
C47 C 0.2370(6) 0.2861(12) 0.2887(5) 0.041(4) Uani 1 1 d . . . . .
H47 H 0.221698 0.220919 0.278806 0.049 Uiso 1 1 calc R . . . .
C48 C 0.2897(6) 0.2962(13) 0.3066(5) 0.043(4) Uani 1 1 d . . . . .
H48 H 0.311098 0.237832 0.308557 0.051 Uiso 1 1 calc R . . . .
C49 C 0.3442(6) 0.5700(11) 0.4014(5) 0.039(4) Uani 1 1 d . . . . .
C50 C 0.3225(7) 0.5035(11) 0.4237(5) 0.043(4) Uani 1 1 d . . . . .
H50 H 0.289527 0.474524 0.409624 0.051 Uiso 1 1 calc R . . . .
C51 C 0.3505(9) 0.4809(14) 0.4673(6) 0.063(6) Uani 1 1 d . . . . .
H51 H 0.337720 0.433046 0.483504 0.076 Uiso 1 1 calc R . . . .
C52 C 0.3988(8) 0.5297(16) 0.4879(7) 0.062(5) Uani 1 1 d . . . . .
H52 H 0.417424 0.515871 0.518237 0.075 Uiso 1 1 calc R . . . .
C53 C 0.4180(9) 0.5935(16) 0.4657(8) 0.073(6) Uani 1 1 d . . . . .
H53 H 0.450840 0.623057 0.479808 0.088 Uiso 1 1 calc R . . . .
C54 C 0.3911(6) 0.6177(13) 0.4225(7) 0.055(5) Uani 1 1 d . . . . .
H54 H 0.404288 0.666651 0.407077 0.066 Uiso 1 1 calc R . . . .
C55 C 0.2598(6) 0.6875(10) 0.3408(5) 0.038(4) Uani 1 1 d . . . . .
C56 C 0.2312(6) 0.6813(11) 0.3690(6) 0.049(5) Uani 1 1 d . . . . .
H56 H 0.237142 0.625948 0.389550 0.058 Uiso 1 1 calc R . . . .
C57 C 0.1948(7) 0.7529(14) 0.3676(7) 0.063(6) Uani 1 1 d . . . . .
H57 H 0.177764 0.749697 0.388830 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1822(6) 0.8309(10) 0.3357(6) 0.046(4) Uani 1 1 d . . . . .
H58 H 0.156019 0.879226 0.334541 0.056 Uiso 1 1 calc R . . . .
C59 C 0.2086(5) 0.8369(12) 0.3055(6) 0.041(4) Uani 1 1 d . . . . .
H59 H 0.201060 0.889471 0.283516 0.049 Uiso 1 1 calc R . . . .
C60 C 0.2465(6) 0.7630(13) 0.3086(6) 0.046(4) Uani 1 1 d . . . . .
H60 H 0.263854 0.765072 0.287586 0.055 Uiso 1 1 calc R . . . .
C61 C 0.4609(5) 0.2647(10) 0.4336(5) 0.036(4) Uani 1 1 d . . . . .
C62 C 0.4951(5) 0.1920(9) 0.4300(5) 0.030(3) Uani 1 1 d . . . . .
C63 C 0.5184(6) 0.1268(11) 0.4662(6) 0.041(4) Uani 1 1 d . . . . .
H63 H 0.542931 0.077122 0.464675 0.049 Uiso 1 1 calc R . . . .
C64 C 0.5050(7) 0.1359(13) 0.5050(6) 0.055(5) Uani 1 1 d . . . . .
H64 H 0.519792 0.091137 0.529523 0.067 Uiso 1 1 calc R . . . .
C65 C 0.4696(6) 0.2114(12) 0.5070(5) 0.044(4) Uani 1 1 d . . . . .
H65 H 0.460878 0.218214 0.533189 0.053 Uiso 1 1 calc R . . . .
C66 C 0.4474(6) 0.2754(13) 0.4718(5) 0.043(4) Uani 1 1 d . . . . .
H66 H 0.423322 0.326157 0.473157 0.052 Uiso 1 1 calc R . . . .
C67 C 0.5651(5) 0.2545(11) 0.3839(6) 0.038(4) Uani 1 1 d . . . . .
C68 C 0.5811(6) 0.2595(12) 0.3473(6) 0.047(4) Uani 1 1 d . . . . .
H68 H 0.562479 0.225998 0.320270 0.057 Uiso 1 1 calc R . . . .
C69 C 0.6252(6) 0.3151(15) 0.3515(8) 0.061(5) Uani 1 1 d . . . . .
H69 H 0.636281 0.319233 0.326568 0.073 Uiso 1 1 calc R . . . .
C70 C 0.6542(7) 0.3655(12) 0.3907(7) 0.053(5) Uani 1 1 d . . . . .
H70 H 0.684206 0.403154 0.392653 0.063 Uiso 1 1 calc R . . . .
C71 C 0.6368(7) 0.3575(12) 0.4265(8) 0.060(6) Uani 1 1 d . . . . .
H71 H 0.655059 0.391848 0.453464 0.072 Uiso 1 1 calc R . . . .
C72 C 0.5935(7) 0.3008(12) 0.4241(7) 0.052(5) Uani 1 1 d . . . . .
H72 H 0.583337 0.293554 0.449474 0.063 Uiso 1 1 calc R . . . .
C73 C 0.5345(7) 0.0451(11) 0.3834(6) 0.045(4) Uani 1 1 d . . . . .
C74 C 0.5004(6) -0.0342(12) 0.3630(5) 0.041(4) Uani 1 1 d . . . . .
H74 H 0.465509 -0.018169 0.347509 0.049 Uiso 1 1 calc R . . . .
C75 C 0.5170(7) -0.1367(12) 0.3652(6) 0.051(5) Uani 1 1 d . . . . .
H75 H 0.494135 -0.190940 0.351419 0.062 Uiso 1 1 calc R . . . .
C76 C 0.5672(8) -0.1550(12) 0.3879(7) 0.058(5) Uani 1 1 d . . . . .
H76 H 0.578966 -0.224175 0.389331 0.070 Uiso 1 1 calc R . . . .
C77 C 0.6022(8) -0.0803(13) 0.4090(7) 0.064(6) Uani 1 1 d . . . . .
H77 H 0.636908 -0.097597 0.424367 0.077 Uiso 1 1 calc R . . . .
C78 C 0.5853(6) 0.0217(13) 0.4074(6) 0.051(5) Uani 1 1 d . . . . .
H78 H 0.608305 0.074538 0.422523 0.061 Uiso 1 1 calc R . . . .
C79 C 0.5032(5) 0.6063(11) 0.2911(6) 0.038(4) Uani 1 1 d . . . . .
H79A H 0.505679 0.666003 0.272581 0.045 Uiso 1 1 calc R . . . .
H79B H 0.498438 0.632819 0.318423 0.045 Uiso 1 1 calc R . . . .
C80 C 0.5517(6) 0.5430(10) 0.3029(6) 0.047(4) Uani 1 1 d . . . . .
H80A H 0.581854 0.587821 0.307245 0.056 Uiso 1 1 calc R . . . .
H80B H 0.556754 0.502938 0.330427 0.056 Uiso 1 1 calc R . . . .
C81 C 0.5436(7) 0.4723(14) 0.2638(7) 0.062(5) Uani 1 1 d . . . . .
H81A H 0.542592 0.512717 0.237287 0.074 Uiso 1 1 calc R . . . .
H81B H 0.571909 0.421910 0.270215 0.074 Uiso 1 1 calc R . . . .
C82 C 0.4939(7) 0.4174(13) 0.2556(7) 0.055(5) Uani 1 1 d . . . . .
H82A H 0.497045 0.362983 0.278053 0.066 Uiso 1 1 calc R . . . .
H82B H 0.481696 0.385997 0.225630 0.066 Uiso 1 1 calc R . . . .
Cl1 Cl 0.10343(15) -0.4320(3) 0.23596(16) 0.0507(11) Uani 1 1 d . . . . .
N1 N 0.1454(5) -0.0683(10) 0.1719(4) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.1245(7) -0.0088(10) 0.1377(5) 0.037(4) Uani 1 1 d . . . . .
H1 H 0.145923 0.037707 0.129136 0.045 Uiso 1 1 calc R . . . .
Au1 Au 0.14898(2) -0.33815(4) 0.20083(2) 0.03899(17) Uani 1 1 d . . . . .
S1 S 0.05256(15) -0.1974(3) 0.24556(14) 0.0395(9) Uani 1 1 d . . . . .
P1 P 0.20185(15) -0.2660(3) 0.16937(14) 0.0334(8) Uani 1 1 d . . . . .
N2 N 0.0748(4) -0.0101(8) 0.1143(4) 0.031(2) Uani 1 1 d . U . . .
Cl2 Cl -0.02344(17) -0.2716(3) 0.09625(14) 0.0479(10) Uani 1 1 d . . . . .
Au2 Au 0.09896(2) -0.13804(4) 0.20361(2) 0.03362(15) Uani 1 1 d . . . . .
P2 P 0.00206(14) 0.1513(3) 0.13117(13) 0.0324(8) Uani 1 1 d . U . . .
C2 C 0.2008(5) -0.0622(11) 0.1942(5) 0.032(3) Uani 1 1 d . . . . .
Cl3 Cl 0.12436(15) 0.0918(3) 0.26551(14) 0.0447(9) Uani 1 1 d . . . . .
Au3 Au 0.02883(2) -0.13283(4) 0.11077(2) 0.03475(15) Uani 1 1 d . . . . .
C3 C 0.2210(6) 0.0323(12) 0.2121(5) 0.041(4) Uani 1 1 d . . . . .
H3 H 0.199327 0.090096 0.210277 0.050 Uiso 1 1 calc R . . . .
C4 C 0.2745(6) 0.0404(12) 0.2333(5) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.289798 0.103229 0.246580 0.051 Uiso 1 1 calc R . . . .
Au4 Au 0.06271(2) 0.11851(4) 0.19718(2) 0.03424(15) Uani 1 1 d . . . . .
C5 C 0.3043(5) -0.0472(11) 0.2341(5) 0.036(4) Uani 1 1 d . . . . .
H5 H 0.340421 -0.041658 0.247489 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2846(6) -0.1383(13) 0.2170(6) 0.044(4) Uani 1 1 d . . . . .
H6 H 0.306485 -0.195612 0.218525 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2308(5) -0.1486(10) 0.1964(5) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.2523(5) -0.3574(11) 0.1729(5) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.2654(6) -0.4335(13) 0.2063(6) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.249827 -0.432420 0.228591 0.055 Uiso 1 1 calc R . . . .
C10 C 0.3006(6) -0.5094(13) 0.2072(5) 0.044(4) Uani 1 1 d . . . . .
H10 H 0.307119 -0.562451 0.228911 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3266(6) -0.5096(13) 0.1768(6) 0.047(4) Uani 1 1 d . . . . .
H11 H 0.351144 -0.561423 0.177747 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3155(7) -0.4307(13) 0.1446(6) 0.057(5) Uani 1 1 d . . . . .
H12 H 0.333059 -0.428456 0.123822 0.069 Uiso 1 1 calc R . . . .
C13 C 0.2798(7) -0.3579(12) 0.1431(7) 0.053(5) Uani 1 1 d . . . . .
H13 H 0.273143 -0.305431 0.121200 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1757(5) -0.2330(10) 0.1108(5) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.1956(6) -0.1548(13) 0.0923(6) 0.043(4) Uani 1 1 d . . . . .
H15 H 0.222163 -0.112480 0.110841 0.052 Uiso 1 1 calc R . . . .
C16 C 0.1777(7) -0.1381(13) 0.0486(6) 0.051(4) Uani 1 1 d . . . . .
H16 H 0.192633 -0.084948 0.036569 0.062 Uiso 1 1 calc R . . . .
C17 C 0.1373(8) -0.1969(14) 0.0195(6) 0.062(6) Uani 1 1 d . . . . .
H17 H 0.125133 -0.184391 -0.011532 0.075 Uiso 1 1 calc R . . . .
C18 C 0.1163(8) -0.2733(16) 0.0381(8) 0.075(6) Uani 1 1 d . . . . .
H18 H 0.088871 -0.313950 0.019642 0.090 Uiso 1 1 calc R . . . .
C19 C 0.1348(6) -0.2906(13) 0.0829(6) 0.049(4) Uani 1 1 d . . . . .
H19 H 0.119638 -0.342679 0.095281 0.058 Uiso 1 1 calc R . . . .
C20 C 0.0546(6) 0.0643(11) 0.0791(5) 0.037(3) Uani 1 1 d . U . . .
C21 C 0.0207(5) 0.1439(10) 0.0833(5) 0.031(3) Uani 1 1 d . U . . .
C22 C 0.0043(6) 0.2094(10) 0.0484(5) 0.035(3) Uani 1 1 d . U . . .
H22 H -0.018081 0.263498 0.050007 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0176(6) 0.2035(12) 0.0104(5) 0.044(3) Uani 1 1 d . U . . .
H23 H 0.003034 0.249028 -0.013838 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0516(6) 0.1320(12) 0.0090(6) 0.045(4) Uani 1 1 d . U . . .
H24 H 0.061971 0.129851 -0.016423 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0726(6) 0.0604(10) 0.0426(5) 0.040(3) Uani 1 1 d . U . . .
H25 H 0.097559 0.011707 0.041141 0.049 Uiso 1 1 calc R . . . .
C26 C -0.0232(5) 0.2796(10) 0.1286(5) 0.028(3) Uani 1 1 d . . . . .
C27 C -0.0722(6) 0.3050(10) 0.1093(5) 0.035(3) Uani 1 1 d . . . . .
H27 H -0.096098 0.251751 0.096380 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0902(7) 0.4078(11) 0.1070(6) 0.049(4) Uani 1 1 d . . . . .
H28 H -0.125612 0.423082 0.093898 0.058 Uiso 1 1 calc R . . . .
C29 C -0.0549(6) 0.4856(12) 0.1245(6) 0.044(4) Uani 1 1 d . . . . .
H29 H -0.066322 0.554854 0.123762 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0039(6) 0.4640(11) 0.1429(5) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.020535 0.517562 0.153689 0.045 Uiso 1 1 calc R . . . .
C31 C 0.0111(6) 0.3618(11) 0.1452(6) 0.041(4) Uani 1 1 d . . . . .
H31 H 0.046371 0.346131 0.158838 0.049 Uiso 1 1 calc R . . . .
C32 C -0.0545(6) 0.0713(11) 0.1209(6) 0.041(4) Uani 1 1 d . . . . .
C33 C -0.0775(6) 0.0280(12) 0.0788(6) 0.050(4) Uani 1 1 d . . . . .
H33 H -0.061204 0.033578 0.057184 0.060 Uiso 1 1 calc R . . . .
C34 C -0.1247(7) -0.0240(14) 0.0682(7) 0.063(5) Uani 1 1 d . . . . .
H34 H -0.140306 -0.053502 0.039671 0.076 Uiso 1 1 calc R . . . .
C35 C -0.1491(7) -0.0316(13) 0.1016(6) 0.051(4) Uani 1 1 d . . . . .
H35 H -0.180428 -0.067536 0.096069 0.062 Uiso 1 1 calc R . . . .
C36 C -0.1243(6) 0.0166(12) 0.1422(7) 0.050(5) Uani 1 1 d . . . . .
H36 H -0.140787 0.015934 0.163855 0.060 Uiso 1 1 calc R . . . .
C37 C -0.0773(6) 0.0650(12) 0.1531(6) 0.042(4) Uani 1 1 d . . . . .
H37 H -0.061216 0.093190 0.181811 0.051 Uiso 1 1 calc R . . . .
C38 C 0.0084(6) -0.0959(10) 0.2480(6) 0.043(4) Uani 1 1 d . . . . .
H38A H 0.018258 -0.066705 0.278268 0.051 Uiso 1 1 calc R . . . .
H38B H 0.008348 -0.039766 0.226958 0.051 Uiso 1 1 calc R . . . .
C39 C -0.0431(7) -0.1453(13) 0.2354(6) 0.050(4) Uani 1 1 d . . . . .
H39A H -0.070241 -0.091907 0.227302 0.060 Uiso 1 1 calc R . . . .
H39B H -0.046206 -0.185745 0.260630 0.060 Uiso 1 1 calc R . . . .
C40 C -0.0487(5) -0.2158(11) 0.1958(5) 0.037(4) Uani 1 1 d . . . . .
H40A H -0.050921 -0.174907 0.169116 0.045 Uiso 1 1 calc R . . . .
H40B H -0.079643 -0.259289 0.189257 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0003(6) -0.2829(10) 0.2105(5) 0.039(4) Uani 1 1 d . . . . .
H41A H 0.008263 -0.307755 0.184263 0.047 Uiso 1 1 calc R . . . .
H41B H -0.004162 -0.343340 0.227732 0.047 Uiso 1 1 calc R . . . .
O1 O 0.1602(6) 0.2295(11) 0.1296(6) 0.095(5) Uani 1 1 d . . . . .
C83 C 0.1666(9) 0.2935(14) 0.1657(8) 0.071(6) Uani 1 1 d . . . . .
H83A H 0.202375 0.290066 0.186282 0.085 Uiso 1 1 calc R . . . .
H83B H 0.143546 0.272497 0.181901 0.085 Uiso 1 1 calc R . . . .
C84 C 0.1536(9) 0.4052(18) 0.1470(11) 0.098(9) Uani 1 1 d . . . . .
H84A H 0.116792 0.421048 0.139720 0.117 Uiso 1 1 calc R . . . .
H84B H 0.174254 0.457592 0.167948 0.117 Uiso 1 1 calc R . . . .
C85 C 0.1686(9) 0.3974(18) 0.1051(11) 0.102(10) Uani 1 1 d . . . . .
H85A H 0.149284 0.447700 0.082318 0.123 Uiso 1 1 calc R . . . .
H85B H 0.205699 0.409405 0.112079 0.123 Uiso 1 1 calc R . . . .
C86 C 0.1547(12) 0.291(2) 0.0901(9) 0.107(9) Uani 1 1 d . . . . .
H86A H 0.118926 0.288126 0.069499 0.128 Uiso 1 1 calc R . . . .
H86B H 0.177467 0.264441 0.074586 0.128 Uiso 1 1 calc R . . . .
O2 O 0.2567(7) 0.0652(12) 0.0864(6) 0.087(5) Uani 1 1 d . . . . .
C87 C 0.2783(12) 0.123(2) 0.1245(10) 0.108(10) Uani 1 1 d . . . . .
H87A H 0.300023 0.077752 0.148535 0.129 Uiso 1 1 calc R . . . .
H87B H 0.251127 0.152631 0.134259 0.129 Uiso 1 1 calc R . . . .
C88 C 0.3099(12) 0.206(2) 0.1150(9) 0.104(9) Uani 1 1 d . . . . .
H88A H 0.291133 0.272623 0.107819 0.125 Uiso 1 1 calc R . . . .
H88B H 0.342623 0.216544 0.139610 0.125 Uiso 1 1 calc R . . . .
C89 C 0.3173(8) 0.1592(18) 0.0760(12) 0.120(13) Uani 1 1 d . . . . .
H89A H 0.346318 0.110197 0.085111 0.144 Uiso 1 1 calc R . . . .
H89B H 0.324177 0.212566 0.056664 0.144 Uiso 1 1 calc R . . . .
C90 C 0.2676(10) 0.103(2) 0.0520(10) 0.094(8) Uani 1 1 d . . . . .
H90A H 0.240747 0.150956 0.034177 0.113 Uiso 1 1 calc R . . . .
H90B H 0.272634 0.047561 0.032578 0.113 Uiso 1 1 calc R . . . .
O3 O 0.3561(7) 0.0962(11) 0.3959(6) 0.092(5) Uani 1 1 d . . . . .
C91 C 0.3474(9) 0.0335(13) 0.3552(8) 0.069(6) Uani 1 1 d . . . . .
H91A H 0.368237 0.059069 0.337652 0.083 Uiso 1 1 calc R . . . .
H91B H 0.310875 0.033708 0.336415 0.083 Uiso 1 1 calc R . . . .
C92 C 0.3646(12) -0.0733(14) 0.3740(10) 0.097(9) Uani 1 1 d . . . . .
H92A H 0.345510 -0.127690 0.353258 0.117 Uiso 1 1 calc R . . . .
H92B H 0.401678 -0.082964 0.379968 0.117 Uiso 1 1 calc R . . . .
C93 C 0.3529(14) -0.075(2) 0.4141(11) 0.119(11) Uani 1 1 d . . . . .
H93A H 0.372967 -0.128619 0.434625 0.143 Uiso 1 1 calc R . . . .
H93B H 0.316031 -0.087643 0.408047 0.143 Uiso 1 1 calc R . . . .
C94 C 0.3681(12) 0.0328(15) 0.4336(9) 0.102(9) Uani 1 1 d . . . . .
H94A H 0.348211 0.052935 0.452819 0.123 Uiso 1 1 calc R . . . .
H94B H 0.405008 0.036100 0.450998 0.123 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C79 S2 Au6 110.0(5) . . ?
C79 S2 C82 91.3(8) . . ?
C82 S2 Au6 106.4(6) . . ?
C44 P3 Au5 115.3(5) . . ?
C44 P3 C49 103.9(6) . . ?
C44 P3 C55 107.2(7) . . ?
C49 P3 Au5 113.9(5) . . ?
C55 P3 Au5 109.4(5) . . ?
C55 P3 C49 106.5(7) . . ?
C42 N3 Au6 118.5(10) . . ?
C42 N3 C43 120.3(13) . . ?
C43 N3 Au6 118.0(9) . . ?
C42 N4 Au7 123.1(10) . . ?
C42 N4 C61 120.2(12) . . ?
C61 N4 Au7 114.5(8) . . ?
C62 P4 Au8 116.5(5) . . ?
C62 P4 C67 107.0(7) . . ?
C67 P4 Au8 111.2(5) . . ?
C73 P4 Au8 113.0(6) . . ?
C73 P4 C62 104.7(7) . . ?
C73 P4 C67 103.4(7) . . ?
P3 Au5 Cl4 172.19(15) . . ?
P3 Au5 Au6 89.81(10) . . ?
Cl4 Au5 Au6 97.99(11) . . ?
S2 Au6 Au5 91.69(12) . . ?
S2 Au6 Au7 107.50(12) . . ?
N3 Au6 S2 172.4(3) . . ?
N3 Au6 Au5 91.8(3) . . ?
N3 Au6 Au7 78.5(3) . . ?
Au7 Au6 Au5 101.06(2) . . ?
N4 Au7 Cl5 171.3(4) . . ?
N4 Au7 Au6 77.3(3) . . ?
Cl5 Au7 Au6 108.85(12) . . ?
P4 Au8 Cl6 177.86(14) . . ?
N3 C42 H42 117.1 . . ?
N4 C42 N3 125.9(15) . . ?
N4 C42 H42 117.1 . . ?
C44 C43 N3 119.7(12) . . ?
C44 C43 C48 121.6(14) . . ?
C48 C43 N3 118.6(14) . . ?
C43 C44 P3 120.2(10) . . ?
C43 C44 C45 118.4(13) . . ?
C45 C44 P3 121.4(10) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(14) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(13) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.3(15) . . ?
C48 C47 H47 120.9 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0(16) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 P3 120.0(12) . . ?
C50 C49 C54 121.7(16) . . ?
C54 C49 P3 118.3(13) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117.3(17) . . ?
C51 C50 H50 121.3 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.6(19) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121(2) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120(2) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 120.3 . . ?
C53 C54 C49 119(2) . . ?
C53 C54 H54 120.3 . . ?
C56 C55 P3 123.8(11) . . ?
C60 C55 P3 118.9(12) . . ?
C60 C55 C56 117.2(13) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(15) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(16) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.0(14) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 121.0 . . ?
C58 C59 C60 117.9(15) . . ?
C60 C59 H59 121.0 . . ?
C55 C60 C59 123.0(15) . . ?
C55 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C62 C61 N4 119.9(14) . . ?
C62 C61 C66 122.6(14) . . ?
C66 C61 N4 117.4(13) . . ?
C61 C62 P4 122.3(11) . . ?
C61 C62 C63 119.0(14) . . ?
C63 C62 P4 118.6(10) . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(13) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.5(15) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(15) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.8(15) . . ?
C65 C66 H66 120.6 . . ?
C68 C67 P4 117.5(12) . . ?
C68 C67 C72 121.0(15) . . ?
C72 C67 P4 121.1(12) . . ?
C67 C68 H68 121.2 . . ?
C67 C68 C69 117.7(18) . . ?
C69 C68 H68 121.2 . . ?
C68 C69 H69 118.3 . . ?
C68 C69 C70 123.5(19) . . ?
C70 C69 H69 118.3 . . ?
C69 C70 H70 121.7 . . ?
C71 C70 C69 116.6(16) . . ?
C71 C70 H70 121.7 . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 122(2) . . ?
C72 C71 H71 119.1 . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.2(18) . . ?
C71 C72 H72 120.4 . . ?
C74 C73 P4 117.7(13) . . ?
C78 C73 P4 122.3(12) . . ?
C78 C73 C74 119.9(15) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.8(16) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 121.5 . . ?
C76 C75 C74 117.0(16) . . ?
C76 C75 H75 121.5 . . ?
C75 C76 H76 117.8 . . ?
C75 C76 C77 124.5(15) . . ?
C77 C76 H76 117.8 . . ?
C76 C77 H77 120.8 . . ?
C76 C77 C78 118.4(17) . . ?
C78 C77 H77 120.8 . . ?
C73 C78 C77 119.4(16) . . ?
C73 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
S2 C79 H79A 109.9 . . ?
S2 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 S2 109.1(10) . . ?
C80 C79 H79A 109.9 . . ?
C80 C79 H79B 109.9 . . ?
C79 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C81 C80 C79 104.5(15) . . ?
C81 C80 H80A 110.9 . . ?
C81 C80 H80B 110.9 . . ?
C80 C81 H81A 110.1 . . ?
C80 C81 H81B 110.1 . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 C80 107.9(16) . . ?
C82 C81 H81A 110.1 . . ?
C82 C81 H81B 110.1 . . ?
S2 C82 H82A 111.2 . . ?
S2 C82 H82B 111.2 . . ?
C81 C82 S2 102.9(12) . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?
C1 N1 Au2 119.4(11) . . ?
C1 N1 C2 118.3(13) . . ?
C2 N1 Au2 120.2(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 N2 123.3(14) . . ?
N2 C1 H1 118.4 . . ?
Cl1 Au1 Au2 96.20(10) . . ?
P1 Au1 Cl1 171.46(14) . . ?
P1 Au1 Au2 91.87(9) . . ?
C38 S1 Au2 107.6(5) . . ?
C38 S1 C41 93.2(7) . . ?
C41 S1 Au2 108.9(6) . . ?
C7 P1 Au1 113.0(5) . . ?
C7 P1 C8 108.2(6) . . ?
C7 P1 C14 104.8(6) . . ?
C8 P1 Au1 108.0(5) . . ?
C8 P1 C14 104.5(7) . . ?
C14 P1 Au1 117.7(5) . . ?
C1 N2 Au3 123.8(9) . . ?
C1 N2 C20 119.2(12) . . ?
C20 N2 Au3 114.3(9) . . ?
N1 Au2 Au1 89.6(3) . . ?
N1 Au2 S1 172.2(4) . . ?
N1 Au2 Au3 78.9(4) . . ?
S1 Au2 Au1 94.92(10) . . ?
S1 Au2 Au3 106.71(11) . . ?
Au3 Au2 Au1 98.45(2) . . ?
C21 P2 Au4 117.1(5) . . ?
C21 P2 C26 103.5(7) . . ?
C21 P2 C32 107.4(7) . . ?
C26 P2 Au4 112.0(5) . . ?
C26 P2 C32 102.7(6) . . ?
C32 P2 Au4 112.9(5) . . ?
C3 C2 N1 117.3(13) . . ?
C7 C2 N1 119.8(12) . . ?
C7 C2 C3 122.8(13) . . ?
N2 Au3 Cl2 171.6(4) . . ?
N2 Au3 Au2 76.8(3) . . ?
Cl2 Au3 Au2 110.42(11) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(14) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.9(14) . . ?
C5 C4 H4 121.0 . . ?
P2 Au4 Cl3 177.67(14) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 C4 123.4(14) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(13) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 P1 119.8(11) . . ?
C2 C7 C6 117.9(13) . . ?
C6 C7 P1 122.1(10) . . ?
C9 C8 P1 120.1(12) . . ?
C13 C8 P1 123.1(12) . . ?
C13 C8 C9 116.8(14) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(16) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(16) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.1(15) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(17) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.4(17) . . ?
C12 C13 H13 118.8 . . ?
C15 C14 P1 122.4(11) . . ?
C15 C14 C19 118.2(15) . . ?
C19 C14 P1 119.3(12) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.3(18) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.4(18) . . ?
C18 C17 H17 121.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(18) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(17) . . ?
C18 C19 H19 119.4 . . ?
C21 C20 N2 120.2(13) . . ?
C25 C20 N2 117.8(13) . . ?
C25 C20 C21 121.9(13) . . ?
C20 C21 P2 120.7(11) . . ?
C22 C21 P2 124.3(11) . . ?
C22 C21 C20 115.0(13) . . ?
C21 C22 H22 117.5 . . ?
C21 C22 C23 125.0(14) . . ?
C23 C22 H22 117.5 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(15) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.2 . . ?
C23 C24 C25 123.7(15) . . ?
C25 C24 H24 118.2 . . ?
C20 C25 H25 121.9 . . ?
C24 C25 C20 116.1(13) . . ?
C24 C25 H25 121.9 . . ?
C27 C26 P2 124.9(11) . . ?
C27 C26 C31 116.3(13) . . ?
C31 C26 P2 118.6(10) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 122.9(14) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 C27 118.3(15) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.9(14) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 H31 118.3 . . ?
C30 C31 C26 123.5(14) . . ?
C30 C31 H31 118.3 . . ?
C33 C32 P2 119.4(13) . . ?
C37 C32 P2 119.0(13) . . ?
C37 C32 C33 121.2(15) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(18) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(18) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 121.6 . . ?
C36 C35 C34 116.8(16) . . ?
C36 C35 H35 121.6 . . ?
C35 C36 H36 117.8 . . ?
C37 C36 C35 124.3(17) . . ?
C37 C36 H36 117.8 . . ?
C32 C37 C36 118.1(16) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
S1 C38 H38A 110.5 . . ?
S1 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C39 C38 S1 106.1(10) . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 110.5 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
C38 C39 C40 107.4(13) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
C39 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C39 C40 C41 104.7(13) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
S1 C41 H41A 110.6 . . ?
S1 C41 H41B 110.6 . . ?
C40 C41 S1 105.8(9) . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
H41A C41 H41B 108.7 . . ?
C83 O1 C86 109.9(17) . . ?
O1 C83 H83A 110.4 . . ?
O1 C83 H83B 110.4 . . ?
O1 C83 C84 107(2) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C83 C84 H84A 111.7 . . ?
C83 C84 H84B 111.7 . . ?
H84A C84 H84B 109.5 . . ?
C85 C84 C83 100.2(19) . . ?
C85 C84 H84A 111.7 . . ?
C85 C84 H84B 111.7 . . ?
C84 C85 H85A 111.1 . . ?
C84 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
C86 C85 C84 103(2) . . ?
C86 C85 H85A 111.1 . . ?
C86 C85 H85B 111.1 . . ?
O1 C86 C85 107(2) . . ?
O1 C86 H86A 110.3 . . ?
O1 C86 H86B 110.3 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.6 . . ?
C90 O2 C87 112(2) . . ?
O2 C87 H87A 109.9 . . ?
O2 C87 H87B 109.9 . . ?
O2 C87 C88 109(2) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
C87 C88 H88A 112.3 . . ?
C87 C88 H88B 112.3 . . ?
H88A C88 H88B 109.9 . . ?
C89 C88 C87 97(2) . . ?
C89 C88 H88A 112.3 . . ?
C89 C88 H88B 112.3 . . ?
C88 C89 H89A 110.6 . . ?
C88 C89 H89B 110.6 . . ?
C88 C89 C90 106(2) . . ?
H89A C89 H89B 108.8 . . ?
C90 C89 H89A 110.6 . . ?
C90 C89 H89B 110.6 . . ?
O2 C90 C89 100(3) . . ?
O2 C90 H90A 111.7 . . ?
O2 C90 H90B 111.7 . . ?
C89 C90 H90A 111.7 . . ?
C89 C90 H90B 111.7 . . ?
H90A C90 H90B 109.5 . . ?
C94 O3 C91 110.7(15) . . ?
O3 C91 H91A 111.3 . . ?
O3 C91 H91B 111.3 . . ?
O3 C91 C92 102.6(19) . . ?
H91A C91 H91B 109.2 . . ?
C92 C91 H91A 111.3 . . ?
C92 C91 H91B 111.3 . . ?
C91 C92 H92A 111.1 . . ?
C91 C92 H92B 111.1 . . ?
H92A C92 H92B 109.1 . . ?
C93 C92 C91 103.4(19) . . ?
C93 C92 H92A 111.1 . . ?
C93 C92 H92B 111.1 . . ?
C92 C93 H93A 111.0 . . ?
C92 C93 H93B 111.0 . . ?
C92 C93 C94 104(3) . . ?
H93A C93 H93B 109.0 . . ?
C94 C93 H93A 111.0 . . ?
C94 C93 H93B 111.0 . . ?
O3 C94 C93 103(2) . . ?
O3 C94 H94A 111.1 . . ?
O3 C94 H94B 111.1 . . ?
C93 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
H94A C94 H94B 109.0 . . ?
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
S2 Au6 2.270(4) . ?
S2 C79 1.823(16) . ?
S2 C82 1.917(16) . ?
P3 Au5 2.238(4) . ?
P3 C44 1.802(13) . ?
P3 C49 1.836(17) . ?
P3 C55 1.802(14) . ?
N3 Au6 2.084(13) . ?
N3 C42 1.293(19) . ?
N3 C43 1.467(18) . ?
Cl4 Au5 2.293(4) . ?
N4 Au7 2.030(11) . ?
N4 C42 1.286(18) . ?
N4 C61 1.470(18) . ?
P4 Au8 2.245(4) . ?
P4 C62 1.811(15) . ?
P4 C67 1.825(14) . ?
P4 C73 1.796(17) . ?
Cl5 Au7 2.257(4) . ?
Au5 Au6 2.9716(8) . ?
Cl6 Au8 2.303(4) . ?
Au6 Au7 2.9433(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(19) . ?
C43 C48 1.39(2) . ?
C44 C45 1.392(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.41(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(2) . ?
C49 C54 1.39(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.43(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.31(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.37(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.39(2) . ?
C55 C60 1.38(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.40(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.40(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.369(18) . ?
C61 C66 1.40(2) . ?
C62 C63 1.40(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.42(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.40(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.37(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.39(2) . ?
C67 C72 1.40(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.39(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.40(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.39(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.39(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(19) . ?
C73 C78 1.39(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.40(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.36(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.38(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.40(2) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.51(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.51(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.49(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
Cl1 Au1 2.302(4) . ?
N1 C1 1.301(19) . ?
N1 Au2 2.096(13) . ?
N1 C2 1.466(19) . ?
C1 H1 0.9500 . ?
C1 N2 1.33(2) . ?
Au1 P1 2.245(4) . ?
Au1 Au2 2.9579(8) . ?
S1 Au2 2.284(4) . ?
S1 C38 1.818(15) . ?
S1 C41 1.870(14) . ?
P1 C7 1.800(14) . ?
P1 C8 1.810(15) . ?
P1 C14 1.817(15) . ?
N2 Au3 2.019(11) . ?
N2 C20 1.444(18) . ?
Cl2 Au3 2.259(4) . ?
Au2 Au3 2.9529(9) . ?
P2 Au4 2.254(4) . ?
P2 C21 1.776(14) . ?
P2 C26 1.797(13) . ?
P2 C32 1.817(15) . ?
C2 C3 1.39(2) . ?
C2 C7 1.383(18) . ?
Cl3 Au4 2.304(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.42(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(2) . ?
C8 C9 1.41(2) . ?
C8 C13 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.432(19) . ?
C20 C25 1.42(2) . ?
C21 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.33(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.331(19) . ?
C26 C31 1.41(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.418(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.40(2) . ?
C32 C37 1.38(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.44(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.40(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.49(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.53(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.548(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 C83 1.38(2) . ?
O1 C86 1.46(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.56(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.54(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.47(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O2 C87 1.38(3) . ?
O2 C90 1.33(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.49(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.46(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.52(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O3 C91 1.48(2) . ?
O3 C94 1.40(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.52(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.43(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.53(3) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.419 0.500 881.7 193.6 thf
2 0.000 -0.239 1.000 881.7 193.6 thf
