#------------------------------------------------------------------------------
#$Date: 2025-11-05 00:11:34 +0100 (Wed 05 de Nov de 2025) $
#$Revision: 303157 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/51/7135139.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_7135139
loop_
_publ_author_name
'Palui, Prasenjit'
'Bollenbeck, Matthias'
'Langellotti, Vincenzo'
'Schnakenburg, Gregor'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Bismuto, Alessandro'
_publ_section_title
;
 Synthesis and reactivity of a small distibacycle featuring an
 Au─Sb bimetallic linkage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC04941E
_journal_year                    2025
_chemical_formula_moiety         'C51 H107 Au Cl N Sb2 Si9, C5 H12'
_chemical_formula_sum            'C56 H119 Au Cl N Sb2 Si9'
_chemical_formula_weight         1535.24
_chemical_name_systematic        MB080
_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             2024-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-08-13 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0962(2)
_cell_length_b                   23.3405(3)
_cell_length_c                   18.1023(2)
_cell_measurement_reflns_used    187593
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.09
_cell_volume                     7514.29(15)
_computing_cell_refinement       'X-Area Recipe 2.0.1 (STOE, 2023)'
_computing_data_collection       'X-Area WinXpose 2.0.29.0 (STOE, 2023)'
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            183393
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.707
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'Anton Paar Primux50'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'ashlar block'
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.456
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         21177
_refine_ls_number_restraints     599
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+56.9619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20647
_reflns_number_total             21177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04941e2.cif
_cod_data_source_block           2a
_cod_database_code               7135139
_shelx_shelxl_version_number     2019/1
_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   0.847
_shelx_estimated_absorpt_t_min   0.657
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8979(5)
 0.1021(5)
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
 C57-C58 = C58-C59 = C59-C60 = C60-C61
 1.52 with sigma of 0.02
 C52-C53 = C53-C54 = C54-C55 = C55-C56
 1.52 with sigma of 0.02
 C57-C59 = C58-C60 = C59-C61
 2.54 with sigma of 0.04
 C52-C54 = C53-C55 = C54-C56
 2.54 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5)
 H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), C31(H31), C42(H42)
7.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C27(H27), C29(H29)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C39A(H39D,H39E,H39F), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C41(H41A,H41B,
 H41C), C41A(H41D,H41E,H41F), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C)
;
_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
Au Au 0.57404(2) 0.70955(2) 0.47345(2) 0.01669(5) Uani 1 1 d . . . . .
Sb1 Sb 0.67703(2) 0.74884(2) 0.40224(2) 0.01332(6) Uani 1 1 d . . . . .
Sb2 Sb 0.70337(2) 0.70109(2) 0.56456(2) 0.01496(7) Uani 1 1 d . . . . .
Cl Cl 0.44910(8) 0.68617(7) 0.46745(9) 0.0303(3) Uani 1 1 d . . . . .
Si9 Si 0.54241(9) 0.58493(7) 0.30167(9) 0.0208(3) Uani 1 1 d . . . . .
Si2 Si 0.66255(9) 0.53671(6) 0.44121(9) 0.0198(3) Uani 1 1 d . . . . .
Si3 Si 0.67072(9) 0.79369(6) 0.18530(9) 0.0205(3) Uani 1 1 d . . . . .
Si4 Si 0.84878(9) 0.78639(6) 0.22896(9) 0.0212(3) Uani 1 1 d . . . . .
Si5 Si 0.56481(9) 0.87975(6) 0.54863(9) 0.0196(3) Uani 1 1 d . . . . .
Si6 Si 0.74167(9) 0.90491(7) 0.55186(8) 0.0207(3) Uani 1 1 d . . . . .
Si7 Si 0.63481(9) 0.64421(7) 0.76180(9) 0.0227(3) Uani 1 1 d . . . . .
Si8 Si 0.81570(9) 0.65838(7) 0.81051(8) 0.0212(3) Uani 1 1 d . . . . .
Si1 Si 0.86000(9) 0.72843(7) 0.49835(9) 0.0226(3) Uani 1 1 d . . . . .
N N 0.7642(2) 0.7374(2) 0.4914(2) 0.0179(7) Uani 1 1 d . . . . .
C1 C 0.7029(3) 0.6830(2) 0.3262(3) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.6890(3) 0.6235(2) 0.3319(3) 0.0156(7) Uani 1 1 d . . . . .
C3 C 0.7259(3) 0.5853(2) 0.2906(3) 0.0199(9) Uani 1 1 d . . . . .
H3 H 0.719734 0.545272 0.296988 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7707(4) 0.6036(2) 0.2414(3) 0.0251(9) Uani 1 1 d . . . . .
C5 C 0.7759(3) 0.6624(2) 0.2295(3) 0.0212(9) Uani 1 1 d . . . . .
H5 H 0.801713 0.675560 0.191594 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7442(3) 0.7027(2) 0.2718(3) 0.0166(8) Uani 1 1 d . . . . .
C7 C 0.6320(3) 0.5979(2) 0.3732(3) 0.0177(7) Uani 1 1 d . . . . .
H7 H 0.618898 0.629771 0.405436 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5103(4) 0.6549(3) 0.2586(4) 0.0300(11) Uani 1 1 d . . . . .
H8A H 0.497984 0.680655 0.297344 0.045 Uiso 1 1 calc R U . . .
H8B H 0.465538 0.649104 0.219626 0.045 Uiso 1 1 calc R U . . .
H8C H 0.550379 0.671946 0.236032 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4674(4) 0.5546(3) 0.3482(4) 0.0311(11) Uani 1 1 d . . . . .
H9A H 0.483542 0.517260 0.370065 0.047 Uiso 1 1 calc R U . . .
H9B H 0.421069 0.550015 0.310936 0.047 Uiso 1 1 calc R U . . .
H9C H 0.458208 0.580683 0.387943 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5571(4) 0.5356(3) 0.2246(4) 0.0316(11) Uani 1 1 d . . . . .
H10A H 0.597092 0.550808 0.200222 0.047 Uiso 1 1 calc R U . . .
H10B H 0.510422 0.532551 0.187519 0.047 Uiso 1 1 calc R U . . .
H10C H 0.571628 0.497694 0.245513 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7645(4) 0.5423(3) 0.4818(4) 0.0315(11) Uani 1 1 d . . . . .
H11A H 0.793675 0.540217 0.441377 0.047 Uiso 1 1 calc R U . . .
H11B H 0.779085 0.510794 0.517236 0.047 Uiso 1 1 calc R U . . .
H11C H 0.774395 0.578974 0.508238 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6083(4) 0.5415(3) 0.5192(3) 0.0262(10) Uani 1 1 d . . . . .
H12A H 0.627520 0.573461 0.552432 0.039 Uiso 1 1 calc R U . . .
H12B H 0.613822 0.505712 0.547938 0.039 Uiso 1 1 calc R U . . .
H12C H 0.555032 0.547986 0.498240 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6470(4) 0.4642(3) 0.3974(4) 0.0312(11) Uani 1 1 d . . . . .
H13A H 0.593200 0.458668 0.378082 0.047 Uiso 1 1 calc R U . . .
H13B H 0.664810 0.434837 0.435147 0.047 Uiso 1 1 calc R U . . .
H13C H 0.674758 0.461141 0.355931 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8171(4) 0.5615(3) 0.2019(4) 0.0355(10) Uani 1 1 d . . . . .
C15 C 0.8017(5) 0.4997(3) 0.2206(5) 0.0417(14) Uani 1 1 d . . . . .
H15A H 0.815061 0.493917 0.275112 0.063 Uiso 1 1 calc R U . . .
H15B H 0.831947 0.474083 0.195248 0.063 Uiso 1 1 calc R U . . .
H15C H 0.748251 0.491155 0.203656 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7989(6) 0.5698(4) 0.1176(5) 0.0488(15) Uani 1 1 d . . . . .
H16A H 0.745624 0.561193 0.099195 0.073 Uiso 1 1 calc R U . . .
H16B H 0.829976 0.543898 0.093550 0.073 Uiso 1 1 calc R U . . .
H16C H 0.809216 0.609507 0.105313 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9008(5) 0.5744(3) 0.2299(5) 0.0444(13) Uani 1 1 d . . . . .
H17A H 0.931382 0.546672 0.208188 0.067 Uiso 1 1 calc R U . . .
H17B H 0.912338 0.571604 0.284870 0.067 Uiso 1 1 calc R U . . .
H17C H 0.912183 0.613213 0.214577 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7549(3) 0.7661(2) 0.2557(3) 0.0190(7) Uani 1 1 d . . . . .
H18 H 0.753281 0.786659 0.303872 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5894(4) 0.8074(3) 0.2327(3) 0.0275(10) Uani 1 1 d . . . . .
H19A H 0.573280 0.771272 0.252324 0.041 Uiso 1 1 calc R U . . .
H19B H 0.547825 0.823740 0.196501 0.041 Uiso 1 1 calc R U . . .
H19C H 0.604474 0.834347 0.274277 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6431(4) 0.7408(3) 0.1080(4) 0.0341(12) Uani 1 1 d . . . . .
H20A H 0.628027 0.704797 0.128886 0.051 Uiso 1 1 calc R U . . .
H20B H 0.685823 0.733707 0.082978 0.051 Uiso 1 1 calc R U . . .
H20C H 0.600843 0.756014 0.071507 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6882(4) 0.8650(3) 0.1443(4) 0.0311(11) Uani 1 1 d . . . . .
H21A H 0.729317 0.861533 0.116159 0.047 Uiso 1 1 calc R U . . .
H21B H 0.701937 0.892957 0.184927 0.047 Uiso 1 1 calc R U . . .
H21C H 0.642532 0.877765 0.110507 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8497(4) 0.7794(3) 0.1259(3) 0.0292(11) Uani 1 1 d . . . . .
H22A H 0.843580 0.739006 0.111126 0.044 Uiso 1 1 calc R U . . .
H22B H 0.897691 0.793610 0.115425 0.044 Uiso 1 1 calc R U . . .
H22C H 0.808375 0.801843 0.097215 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8662(4) 0.8624(3) 0.2608(4) 0.0266(10) Uani 1 1 d . . . . .
H23A H 0.867858 0.864705 0.315113 0.040 Uiso 1 1 calc R U . . .
H23B H 0.825659 0.886799 0.234620 0.040 Uiso 1 1 calc R U . . .
H23C H 0.914363 0.875352 0.249275 0.040 Uiso 1 1 calc R U . . .
C24 C 0.9292(4) 0.7423(3) 0.2781(4) 0.0277(10) Uani 1 1 d . . . . .
H24A H 0.917024 0.701559 0.270530 0.042 Uiso 1 1 calc R U . . .
H24B H 0.938342 0.751036 0.331977 0.042 Uiso 1 1 calc R U . . .
H24C H 0.974307 0.751189 0.257584 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6998(3) 0.7637(2) 0.6522(3) 0.0160(7) Uani 1 1 d . . . . .
C26 C 0.6844(3) 0.8231(2) 0.6432(3) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.6847(3) 0.8568(2) 0.7070(3) 0.0197(8) Uani 1 1 d . . . . .
H27 H 0.674326 0.896564 0.700418 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6995(3) 0.8349(2) 0.7797(3) 0.0236(8) Uani 1 1 d . . . . .
C29 C 0.7138(3) 0.7765(2) 0.7873(3) 0.0201(8) Uani 1 1 d . . . . .
H29 H 0.724486 0.760560 0.836458 0.024 Uiso 1 1 calc R U . . .
C30 C 0.7130(3) 0.7402(2) 0.7259(3) 0.0169(8) Uani 1 1 d . . . . .
C31 C 0.6657(3) 0.8527(2) 0.5681(3) 0.0174(7) Uani 1 1 d . . . . .
H31 H 0.666779 0.821585 0.530339 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5024(4) 0.8258(3) 0.5810(4) 0.0310(11) Uani 1 1 d . . . . .
H32A H 0.503288 0.790336 0.552227 0.047 Uiso 1 1 calc R U . . .
H32B H 0.450868 0.840670 0.573388 0.047 Uiso 1 1 calc R U . . .
H32C H 0.519997 0.817927 0.634562 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5386(4) 0.8925(3) 0.4448(4) 0.0326(12) Uani 1 1 d . . . . .
H33A H 0.567605 0.924916 0.430781 0.049 Uiso 1 1 calc R U . . .
H33B H 0.484764 0.901239 0.431587 0.049 Uiso 1 1 calc R U . . .
H33C H 0.549634 0.858159 0.417719 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5468(4) 0.9476(3) 0.5968(4) 0.0315(12) Uani 1 1 d . . . . .
H34A H 0.561883 0.942845 0.651254 0.047 Uiso 1 1 calc R U . . .
H34B H 0.493163 0.956948 0.584463 0.047 Uiso 1 1 calc R U . . .
H34C H 0.576027 0.978765 0.579858 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7532(4) 0.9009(3) 0.4513(3) 0.0266(10) Uani 1 1 d . . . . .
H35A H 0.768206 0.861940 0.440047 0.040 Uiso 1 1 calc R U . . .
H35B H 0.792002 0.928050 0.442685 0.040 Uiso 1 1 calc R U . . .
H35C H 0.705436 0.910453 0.418469 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7209(4) 0.9818(3) 0.5698(4) 0.0315(11) Uani 1 1 d . . . . .
H36A H 0.710733 0.985819 0.620923 0.047 Uiso 1 1 calc R U . . .
H36B H 0.676809 0.994343 0.533516 0.047 Uiso 1 1 calc R U . . .
H36C H 0.764297 1.005534 0.564484 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8319(4) 0.8862(3) 0.6157(4) 0.0324(12) Uani 1 1 d . . . . .
H37A H 0.839514 0.844672 0.615075 0.049 Uiso 1 1 calc R U . . .
H37B H 0.829685 0.898628 0.666948 0.049 Uiso 1 1 calc R U . . .
H37C H 0.873661 0.905567 0.598463 0.049 Uiso 1 1 calc R U . . .
C38 C 0.6987(4) 0.8737(3) 0.8478(3) 0.0313(9) Uani 1 1 d . . . . .
C39 C 0.6248(6) 0.9018(5) 0.8412(5) 0.0427(16) Uani 0.798(9) 1 d . . P A 1
H39A H 0.585748 0.872624 0.840498 0.064 Uiso 0.798(9) 1 calc R U P A 1
H39B H 0.614335 0.924121 0.794613 0.064 Uiso 0.798(9) 1 calc R U P A 1
H39C H 0.625227 0.927353 0.884281 0.064 Uiso 0.798(9) 1 calc R U P A 1
C39A C 0.625(2) 0.8530(15) 0.8826(18) 0.034(2) Uani 0.202(9) 1 d . . P A 2
H39D H 0.640789 0.823491 0.920880 0.051 Uiso 0.202(9) 1 calc R U P A 2
H39E H 0.587088 0.837344 0.842310 0.051 Uiso 0.202(9) 1 calc R U P A 2
H39F H 0.604565 0.885896 0.905553 0.051 Uiso 0.202(9) 1 calc R U P A 2
C40 C 0.7627(6) 0.9185(4) 0.8504(5) 0.0422(16) Uani 0.798(9) 1 d . . P A 1
H40A H 0.809931 0.898721 0.847836 0.063 Uiso 0.798(9) 1 calc R U P A 1
H40B H 0.768353 0.940233 0.897446 0.063 Uiso 0.798(9) 1 calc R U P A 1
H40C H 0.750147 0.944731 0.807701 0.063 Uiso 0.798(9) 1 calc R U P A 1
C40A C 0.681(2) 0.9365(14) 0.8231(18) 0.034(2) Uani 0.202(9) 1 d . . P A 2
H40D H 0.646432 0.936912 0.774321 0.051 Uiso 0.202(9) 1 calc R U P A 2
H40E H 0.727213 0.956522 0.818866 0.051 Uiso 0.202(9) 1 calc R U P A 2
H40F H 0.656582 0.955816 0.860587 0.051 Uiso 0.202(9) 1 calc R U P A 2
C41 C 0.7190(6) 0.8420(4) 0.9228(5) 0.0368(15) Uani 0.798(9) 1 d . . P A 1
H41A H 0.681760 0.811894 0.925215 0.055 Uiso 0.798(9) 1 calc R U P A 1
H41B H 0.719131 0.869098 0.964173 0.055 Uiso 0.798(9) 1 calc R U P A 1
H41C H 0.768932 0.824759 0.926969 0.055 Uiso 0.798(9) 1 calc R U P A 1
C41A C 0.758(2) 0.8656(15) 0.9053(17) 0.032(2) Uani 0.202(9) 1 d . . P A 2
H41D H 0.769245 0.824617 0.910816 0.049 Uiso 0.202(9) 1 calc R U P A 2
H41E H 0.745205 0.880420 0.951989 0.049 Uiso 0.202(9) 1 calc R U P A 2
H41F H 0.802047 0.886024 0.894337 0.049 Uiso 0.202(9) 1 calc R U P A 2
C42 C 0.7255(3) 0.6770(2) 0.7430(3) 0.0205(8) Uani 1 1 d . . . . .
H42 H 0.732191 0.659824 0.694020 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6051(4) 0.6751(3) 0.8471(4) 0.0339(12) Uani 1 1 d . . . . .
H43A H 0.645569 0.669985 0.890792 0.051 Uiso 1 1 calc R U . . .
H43B H 0.559753 0.655424 0.856104 0.051 Uiso 1 1 calc R U . . .
H43C H 0.594516 0.716030 0.839231 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6452(4) 0.5653(3) 0.7735(4) 0.0367(13) Uani 1 1 d . . . . .
H44A H 0.664325 0.549219 0.730666 0.055 Uiso 1 1 calc R U . . .
H44B H 0.596219 0.548293 0.775852 0.055 Uiso 1 1 calc R U . . .
H44C H 0.680608 0.556889 0.820055 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5588(3) 0.6581(3) 0.6788(3) 0.0285(11) Uani 1 1 d . . . . .
H45A H 0.554208 0.699446 0.669726 0.043 Uiso 1 1 calc R U . . .
H45B H 0.511059 0.643041 0.688762 0.043 Uiso 1 1 calc R U . . .
H45C H 0.571335 0.639096 0.634452 0.043 Uiso 1 1 calc R U . . .
C46 C 0.8894(4) 0.7132(3) 0.8066(4) 0.0311(11) Uani 1 1 d . . . . .
H46A H 0.936388 0.701529 0.839318 0.047 Uiso 1 1 calc R U . . .
H46B H 0.873104 0.750178 0.823720 0.047 Uiso 1 1 calc R U . . .
H46C H 0.897707 0.716894 0.754851 0.047 Uiso 1 1 calc R U . . .
C47 C 0.8046(4) 0.6503(3) 0.9107(3) 0.0307(11) Uani 1 1 d . . . . .
H47A H 0.767431 0.620378 0.914242 0.046 Uiso 1 1 calc R U . . .
H47B H 0.787669 0.686653 0.928833 0.046 Uiso 1 1 calc R U . . .
H47C H 0.853039 0.639537 0.941518 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8478(4) 0.5881(3) 0.7769(4) 0.0324(12) Uani 1 1 d . . . . .
H48A H 0.806051 0.560626 0.770308 0.049 Uiso 1 1 calc R U . . .
H48B H 0.889685 0.573182 0.814076 0.049 Uiso 1 1 calc R U . . .
H48C H 0.864240 0.593687 0.728806 0.049 Uiso 1 1 calc R U . . .
C49 C 0.8851(3) 0.6666(3) 0.4428(4) 0.0291(11) Uani 1 1 d . . . . .
H49A H 0.870954 0.630784 0.464779 0.044 Uiso 1 1 calc R U . . .
H49B H 0.939444 0.666724 0.443660 0.044 Uiso 1 1 calc R U . . .
H49C H 0.858244 0.669743 0.390764 0.044 Uiso 1 1 calc R U . . .
C50 C 0.9033(4) 0.7945(3) 0.4665(4) 0.0308(11) Uani 1 1 d . . . . .
H50A H 0.876799 0.804996 0.416135 0.046 Uiso 1 1 calc R U . . .
H50B H 0.956339 0.787229 0.465240 0.046 Uiso 1 1 calc R U . . .
H50C H 0.899317 0.825883 0.501539 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8994(4) 0.7164(3) 0.5999(4) 0.0366(13) Uani 1 1 d . . . . .
H51A H 0.877873 0.744404 0.630254 0.055 Uiso 1 1 calc R U . . .
H51B H 0.954201 0.720993 0.608562 0.055 Uiso 1 1 calc R U . . .
H51C H 0.886972 0.677604 0.614125 0.055 Uiso 1 1 calc R U . . .
C52 C -0.0004(16) 0.4583(11) 0.3480(13) 0.081(4) Uani 0.5 1 d D U P B -1
H52A H 0.026578 0.427474 0.327547 0.122 Uiso 0.5 1 calc R U P B -1
H52B H 0.017839 0.495451 0.333663 0.122 Uiso 0.5 1 calc R U P B -1
H52C H -0.054356 0.454959 0.328000 0.122 Uiso 0.5 1 calc R U P B -1
C53 C 0.013(2) 0.4538(12) 0.4306(12) 0.081(4) Uani 0.5 1 d D U P B -1
H53A H 0.066633 0.444584 0.447584 0.097 Uiso 0.5 1 calc R U P B -1
H53B H -0.016198 0.420356 0.443161 0.097 Uiso 0.5 1 calc R U P B -1
C54 C -0.005(2) 0.5027(13) 0.4769(11) 0.081(4) Uani 0.5 1 d D U P B -1
H54A H 0.021166 0.536698 0.461634 0.097 Uiso 0.5 1 calc R U P B -1
H54B H -0.059683 0.510237 0.461929 0.097 Uiso 0.5 1 calc R U P B -1
C55 C 0.0116(19) 0.5005(13) 0.5591(11) 0.081(4) Uani 0.5 1 d D U P B -1
H55A H 0.066989 0.499541 0.574540 0.097 Uiso 0.5 1 calc R U P B -1
H55B H -0.007513 0.463351 0.574253 0.097 Uiso 0.5 1 calc R U P B -1
C56 C -0.0171(19) 0.5461(12) 0.6045(15) 0.081(4) Uani 0.5 1 d D U P B -1
H56A H 0.018280 0.551243 0.652042 0.121 Uiso 0.5 1 calc R U P B -1
H56B H -0.066284 0.534755 0.614945 0.121 Uiso 0.5 1 calc R U P B -1
H56C H -0.022028 0.582173 0.576355 0.121 Uiso 0.5 1 calc R U P B -1
C57 C 0.4340(14) 0.4046(7) 0.9769(13) 0.056(4) Uani 0.5 1 d D . P C -1
H57A H 0.476493 0.393572 0.953326 0.085 Uiso 0.5 1 calc R U P C -1
H57B H 0.386886 0.392609 0.944767 0.085 Uiso 0.5 1 calc R U P C -1
H57C H 0.438816 0.385885 1.026035 0.085 Uiso 0.5 1 calc R U P C -1
C58 C 0.4338(10) 0.4701(7) 0.9872(10) 0.055(3) Uani 0.5 1 d D . P C -1
H58A H 0.401462 0.487756 0.943008 0.066 Uiso 0.5 1 calc R U P C -1
H58B H 0.412084 0.479461 1.032146 0.066 Uiso 0.5 1 calc R U P C -1
C59 C 0.5129(10) 0.4953(7) 0.9965(14) 0.052(3) Uani 0.5 1 d D . P C -1
H59A H 0.543729 0.479933 1.043222 0.062 Uiso 0.5 1 calc R U P C -1
H59B H 0.536094 0.482691 0.953872 0.062 Uiso 0.5 1 calc R U P C -1
C60 C 0.5143(10) 0.5599(7) 1.0001(10) 0.053(3) Uani 0.5 1 d D . P C -1
H60A H 0.488685 0.572666 1.040989 0.064 Uiso 0.5 1 calc R U P C -1
H60B H 0.485935 0.575371 0.952218 0.064 Uiso 0.5 1 calc R U P C -1
C61 C 0.5935(12) 0.5842(10) 1.0135(16) 0.066(5) Uani 0.5 1 d D . P C -1
H61A H 0.620652 0.569143 0.975620 0.098 Uiso 0.5 1 calc R U P C -1
H61B H 0.619896 0.573071 1.063737 0.098 Uiso 0.5 1 calc R U P C -1
H61C H 0.591142 0.626079 1.009988 0.098 Uiso 0.5 1 calc R U P C -1
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
Sb2 Au Sb1 72.598(11) . . ?
Cl Au Sb1 147.04(4) . . ?
Cl Au Sb2 140.17(4) . . ?
Au Sb1 Sb2 53.545(10) . . ?
N Sb1 Au 94.63(12) . . ?
N Sb1 Sb2 41.12(12) . . ?
N Sb1 C1 100.47(18) . . ?
C1 Sb1 Au 108.68(12) . . ?
C1 Sb1 Sb2 109.45(12) . . ?
Au Sb2 Sb1 53.856(10) . . ?
N Sb2 Au 94.93(12) . . ?
N Sb2 Sb1 41.11(12) . . ?
N Sb2 C25 106.59(18) . . ?
C25 Sb2 Au 105.48(13) . . ?
C25 Sb2 Sb1 115.58(13) . . ?
C8 Si9 C7 107.9(2) . . ?
C8 Si9 C9 109.0(3) . . ?
C8 Si9 C10 107.8(3) . . ?
C9 Si9 C7 110.7(3) . . ?
C9 Si9 C10 108.7(3) . . ?
C10 Si9 C7 112.7(3) . . ?
C11 Si2 C7 110.6(3) . . ?
C11 Si2 C12 108.6(3) . . ?
C11 Si2 C13 107.0(3) . . ?
C12 Si2 C7 108.3(3) . . ?
C12 Si2 C13 108.5(3) . . ?
C13 Si2 C7 113.8(3) . . ?
C19 Si3 C18 110.5(3) . . ?
C19 Si3 C20 109.5(3) . . ?
C19 Si3 C21 103.6(3) . . ?
C20 Si3 C18 110.4(3) . . ?
C20 Si3 C21 109.5(3) . . ?
C21 Si3 C18 113.1(3) . . ?
C22 Si4 C18 113.7(3) . . ?
C23 Si4 C18 105.3(3) . . ?
C23 Si4 C22 110.9(3) . . ?
C24 Si4 C18 113.2(3) . . ?
C24 Si4 C22 106.0(3) . . ?
C24 Si4 C23 107.6(3) . . ?
C32 Si5 C31 109.6(3) . . ?
C32 Si5 C33 111.6(3) . . ?
C32 Si5 C34 105.0(3) . . ?
C33 Si5 C31 107.2(3) . . ?
C34 Si5 C31 116.1(3) . . ?
C34 Si5 C33 107.4(3) . . ?
C35 Si6 C31 109.4(3) . . ?
C35 Si6 C36 106.2(3) . . ?
C36 Si6 C31 114.4(3) . . ?
C37 Si6 C31 109.2(3) . . ?
C37 Si6 C35 110.3(3) . . ?
C37 Si6 C36 107.2(3) . . ?
C43 Si7 C42 112.5(3) . . ?
C44 Si7 C42 110.3(3) . . ?
C44 Si7 C43 109.0(3) . . ?
C44 Si7 C45 107.9(3) . . ?
C45 Si7 C42 108.5(3) . . ?
C45 Si7 C43 108.4(3) . . ?
C46 Si8 C42 110.8(3) . . ?
C46 Si8 C47 108.2(3) . . ?
C46 Si8 C48 108.8(3) . . ?
C47 Si8 C42 114.4(3) . . ?
C47 Si8 C48 108.7(3) . . ?
C48 Si8 C42 105.7(3) . . ?
N Si1 C49 113.4(3) . . ?
N Si1 C50 110.4(3) . . ?
N Si1 C51 106.6(3) . . ?
C49 Si1 C50 108.4(3) . . ?
C49 Si1 C51 109.2(3) . . ?
C51 Si1 C50 108.8(3) . . ?
Sb1 N Sb2 97.76(19) . . ?
Si1 N Sb1 133.4(2) . . ?
Si1 N Sb2 123.5(2) . . ?
C2 C1 Sb1 125.8(3) . . ?
C2 C1 C6 119.4(4) . . ?
C6 C1 Sb1 114.4(3) . . ?
C1 C2 C7 124.9(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 116.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 C14 122.3(5) . . ?
C5 C4 C14 119.7(5) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C18 123.2(4) . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 C18 117.8(4) . . ?
Si9 C7 H7 104.6 . . ?
Si2 C7 Si9 115.5(3) . . ?
Si2 C7 H7 104.6 . . ?
C2 C7 Si9 107.5(3) . . ?
C2 C7 Si2 118.4(4) . . ?
C2 C7 H7 104.6 . . ?
Si9 C8 H8A 109.5 . . ?
Si9 C8 H8B 109.5 . . ?
Si9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si9 C9 H9A 109.5 . . ?
Si9 C9 H9B 109.5 . . ?
Si9 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si9 C10 H10A 109.5 . . ?
Si9 C10 H10B 109.5 . . ?
Si9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 111.3(5) . . ?
C15 C14 C17 108.8(7) . . ?
C16 C14 C4 110.4(6) . . ?
C16 C14 C15 109.3(6) . . ?
C16 C14 C17 109.0(6) . . ?
C17 C14 C4 108.0(6) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 Si4 112.6(3) . . ?
Si3 C18 H18 105.8 . . ?
Si4 C18 H18 105.8 . . ?
C6 C18 Si3 109.9(4) . . ?
C6 C18 Si4 116.0(4) . . ?
C6 C18 H18 105.8 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sb2 127.4(3) . . ?
C26 C25 C30 118.7(4) . . ?
C30 C25 Sb2 113.8(3) . . ?
C25 C26 C31 124.0(4) . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 C31 116.9(4) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.1(5) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 117.0(5) . . ?
C27 C28 C38 121.0(5) . . ?
C29 C28 C38 121.9(5) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(5) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 C42 124.0(4) . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 C42 116.7(4) . . ?
Si5 C31 H31 104.7 . . ?
Si6 C31 Si5 117.1(3) . . ?
Si6 C31 H31 104.7 . . ?
C26 C31 Si5 111.5(4) . . ?
C26 C31 Si6 112.7(3) . . ?
C26 C31 H31 104.7 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 C39A 105.2(12) . . ?
C28 C38 C40 107.8(6) . . ?
C28 C38 C40A 111.1(12) . . ?
C39 C38 C28 109.9(6) . . ?
C39 C38 C40 111.3(7) . . ?
C39 C38 C41 110.5(7) . . ?
C40A C38 C39A 104.2(19) . . ?
C41 C38 C28 113.1(6) . . ?
C41 C38 C40 104.1(7) . . ?
C41A C38 C28 114.3(14) . . ?
C41A C38 C39A 104(2) . . ?
C41A C38 C40A 116(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
Si7 C42 Si8 117.4(3) . . ?
Si7 C42 H42 104.4 . . ?
Si8 C42 H42 104.4 . . ?
C30 C42 Si7 109.1(4) . . ?
C30 C42 Si8 115.6(4) . . ?
C30 C42 H42 104.4 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C52 C53 H53A 107.2 . . ?
C52 C53 H53B 107.2 . . ?
C52 C53 C54 120.4(19) . . ?
H53A C53 H53B 106.9 . . ?
C54 C53 H53A 107.2 . . ?
C54 C53 H53B 107.2 . . ?
C53 C54 H54A 107.0 . . ?
C53 C54 H54B 107.0 . . ?
H54A C54 H54B 106.7 . . ?
C55 C54 C53 121.3(17) . . ?
C55 C54 H54A 107.0 . . ?
C55 C54 H54B 107.0 . . ?
C54 C55 H55A 107.2 . . ?
C54 C55 H55B 107.2 . . ?
C54 C55 C56 120.4(19) . . ?
H55A C55 H55B 106.9 . . ?
C56 C55 H55A 107.2 . . ?
C56 C55 H55B 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 C57 111.8(15) . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 C58 113.5(13) . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C59 C60 C61 112.9(15) . . ?
H60A C60 H60B 107.8 . . ?
C61 C60 H60A 109.0 . . ?
C61 C60 H60B 109.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
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
Au Sb1 2.6201(4) . ?
Au Sb2 2.6097(4) . ?
Au Cl 2.3087(14) . ?
Sb1 Sb2 3.0960(4) . ?
Sb1 N 2.055(4) . ?
Sb1 C1 2.171(5) . ?
Sb2 N 2.055(4) . ?
Sb2 C25 2.167(5) . ?
Si9 C7 1.902(6) . ?
Si9 C8 1.857(7) . ?
Si9 C9 1.863(6) . ?
Si9 C10 1.865(7) . ?
Si2 C7 1.901(5) . ?
Si2 C11 1.860(7) . ?
Si2 C12 1.866(6) . ?
Si2 C13 1.868(6) . ?
Si3 C18 1.908(6) . ?
Si3 C19 1.862(7) . ?
Si3 C20 1.864(7) . ?
Si3 C21 1.872(6) . ?
Si4 C18 1.910(6) . ?
Si4 C22 1.877(6) . ?
Si4 C23 1.873(6) . ?
Si4 C24 1.868(7) . ?
Si5 C31 1.902(5) . ?
Si5 C32 1.858(7) . ?
Si5 C33 1.876(7) . ?
Si5 C34 1.866(6) . ?
Si6 C31 1.900(5) . ?
Si6 C35 1.873(6) . ?
Si6 C36 1.875(7) . ?
Si6 C37 1.868(7) . ?
Si7 C42 1.898(6) . ?
Si7 C43 1.871(7) . ?
Si7 C44 1.859(7) . ?
Si7 C45 1.868(6) . ?
Si8 C42 1.900(6) . ?
Si8 C46 1.860(7) . ?
Si8 C47 1.871(6) . ?
Si8 C48 1.879(7) . ?
Si1 N 1.728(5) . ?
Si1 C49 1.863(7) . ?
Si1 C50 1.868(7) . ?
Si1 C51 1.866(7) . ?
C1 C2 1.417(7) . ?
C1 C6 1.418(6) . ?
C2 C3 1.410(7) . ?
C2 C7 1.505(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 C5 1.395(7) . ?
C4 C14 1.550(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(7) . ?
C6 C18 1.529(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.520(10) . ?
C14 C16 1.514(11) . ?
C14 C17 1.536(12) . ?
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 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.416(7) . ?
C25 C30 1.422(7) . ?
C26 C27 1.396(7) . ?
C26 C31 1.508(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(7) . ?
C28 C29 1.391(8) . ?
C28 C38 1.531(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(7) . ?
C30 C42 1.516(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.475(12) . ?
C38 C39A 1.64(4) . ?
C38 C40 1.553(12) . ?
C38 C40A 1.55(3) . ?
C38 C41 1.530(11) . ?
C38 C41A 1.36(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.473(17) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.487(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.464(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.496(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.541(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.528(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.509(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.519(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
Sb1 C1 C2 C3 -163.9(4) . . . . ?
Sb1 C1 C2 C7 22.1(7) . . . . ?
Sb1 C1 C6 C5 168.2(4) . . . . ?
Sb1 C1 C6 C18 -13.0(6) . . . . ?
Sb2 C25 C26 C27 -179.9(4) . . . . ?
Sb2 C25 C26 C31 1.4(7) . . . . ?
Sb2 C25 C30 C29 178.6(4) . . . . ?
Sb2 C25 C30 C42 -2.3(6) . . . . ?
C1 C2 C3 C4 -4.6(8) . . . . ?
C1 C2 C7 Si9 95.5(5) . . . . ?
C1 C2 C7 Si2 -131.3(4) . . . . ?
C1 C6 C18 Si3 -84.8(5) . . . . ?
C1 C6 C18 Si4 146.0(4) . . . . ?
C2 C1 C6 C5 -5.6(7) . . . . ?
C2 C1 C6 C18 173.2(5) . . . . ?
C2 C3 C4 C5 -3.4(9) . . . . ?
C2 C3 C4 C14 174.1(6) . . . . ?
C3 C2 C7 Si9 -78.6(5) . . . . ?
C3 C2 C7 Si2 54.6(6) . . . . ?
C3 C4 C5 C6 7.2(9) . . . . ?
C3 C4 C14 C15 4.1(10) . . . . ?
C3 C4 C14 C16 125.6(7) . . . . ?
C3 C4 C14 C17 -115.3(7) . . . . ?
C4 C5 C6 C1 -2.7(9) . . . . ?
C4 C5 C6 C18 178.5(5) . . . . ?
C5 C4 C14 C15 -178.5(7) . . . . ?
C5 C4 C14 C16 -56.9(9) . . . . ?
C5 C4 C14 C17 62.1(8) . . . . ?
C5 C6 C18 Si3 94.0(5) . . . . ?
C5 C6 C18 Si4 -35.2(6) . . . . ?
C6 C1 C2 C3 9.0(7) . . . . ?
C6 C1 C2 C7 -165.0(5) . . . . ?
C7 C2 C3 C4 169.9(5) . . . . ?
C14 C4 C5 C6 -170.4(6) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C25 C26 C31 Si5 113.1(5) . . . . ?
C25 C26 C31 Si6 -112.8(5) . . . . ?
C25 C30 C42 Si7 -100.3(5) . . . . ?
C25 C30 C42 Si8 124.8(5) . . . . ?
C26 C25 C30 C29 -2.9(7) . . . . ?
C26 C25 C30 C42 176.2(5) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C26 C27 C28 C38 -179.7(6) . . . . ?
C27 C26 C31 Si5 -65.6(5) . . . . ?
C27 C26 C31 Si6 68.5(5) . . . . ?
C27 C28 C29 C30 -0.6(9) . . . . ?
C27 C28 C38 C39 57.9(9) . . . . ?
C27 C28 C38 C39A 111.9(14) . . . . ?
C27 C28 C38 C40 -63.5(8) . . . . ?
C27 C28 C38 C40A -0.3(18) . . . . ?
C27 C28 C38 C41 -178.0(7) . . . . ?
C27 C28 C38 C41A -134.6(19) . . . . ?
C28 C29 C30 C25 2.3(8) . . . . ?
C28 C29 C30 C42 -176.8(5) . . . . ?
C29 C28 C38 C39 -121.2(8) . . . . ?
C29 C28 C38 C39A -67.2(15) . . . . ?
C29 C28 C38 C40 117.3(7) . . . . ?
C29 C28 C38 C40A -179.4(17) . . . . ?
C29 C28 C38 C41 2.9(10) . . . . ?
C29 C28 C38 C41A 46(2) . . . . ?
C29 C30 C42 Si7 78.8(5) . . . . ?
C29 C30 C42 Si8 -56.2(6) . . . . ?
C30 C25 C26 C27 1.8(7) . . . . ?
C30 C25 C26 C31 -176.9(5) . . . . ?
C31 C26 C27 C28 178.7(5) . . . . ?
C38 C28 C29 C30 178.5(6) . . . . ?
C43 Si7 C42 Si8 70.3(4) . . . . ?
C43 Si7 C42 C30 -63.7(4) . . . . ?
C44 Si7 C42 Si8 -51.7(4) . . . . ?
C44 Si7 C42 C30 174.4(4) . . . . ?
C45 Si7 C42 Si8 -169.7(3) . . . . ?
C45 Si7 C42 C30 56.3(4) . . . . ?
C49 Si1 N Sb1 -56.5(4) . . . . ?
C49 Si1 N Sb2 91.7(3) . . . . ?
C50 Si1 N Sb1 65.3(4) . . . . ?
C50 Si1 N Sb2 -146.5(3) . . . . ?
C51 Si1 N Sb1 -176.7(4) . . . . ?
C51 Si1 N Sb2 -28.5(4) . . . . ?
C52 C53 C54 C55 -176(3) . . . . ?
C53 C54 C55 C56 -171(4) . . . . ?
C57 C58 C59 C60 175.0(17) . . . . ?
C58 C59 C60 C61 176.9(18) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8979(5)
2 0.1021(5)
