#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:21:40 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717652.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_7717652
loop_
_publ_author_name
'Landrini, Martina'
'Navarro, Miquel'
'Campos, Jesús'
'Rocchigiani, Luca'
_publ_section_title
;
 Enhanced reactivity of cationic Au(μ-H)₂MCp₂
 complexes (M = Mo and W) enabled by bulky tris-biaryl phosphines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               902
_journal_paper_doi               10.1039/d4dt03150d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C67 H82 Au Cl6 F6 N P Sb'
_chemical_formula_weight         1577.72
_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_method           SHELXL-2014/7
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.508(2)
_cell_angle_beta                 107.310(2)
_cell_angle_gamma                93.854(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3268(5)
_cell_length_b                   15.5079(6)
_cell_length_c                   19.9114(8)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.35
_cell_volume                     3476.4(2)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            175234
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'IuS 3.0 Microfocus Source'
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14404
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+6.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12602
_reflns_number_total             14404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03150d2.cif
_cod_data_source_block           jcm15123a
_cod_depositor_comments
'Adding full bibliography for 7717648--7717652.cif.'
_cod_database_code               7717652
_shelx_shelxl_version_number     2014/7
_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.
;
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
Au1 Au 0.27937(2) 0.79300(2) 0.67629(2) 0.02953(7) Uani 1 1 d . . . . .
Sb1 Sb -0.00567(3) 0.83581(3) 0.26008(2) 0.05079(11) Uani 1 1 d . . . . .
P1 P 0.35142(9) 0.73123(7) 0.76686(6) 0.0254(2) Uani 1 1 d . . . . .
Cl6 Cl 0.0357(4) 0.4616(3) 0.19070(18) 0.1428(12) Uani 1 1 d . . . . .
Cl3 Cl 0.1611(2) 1.0972(3) 0.2247(3) 0.198(2) Uani 1 1 d . . . . .
N1 N 0.2133(3) 0.8608(2) 0.5989(2) 0.0305(8) Uani 1 1 d . . . . .
Cl5 Cl 0.1922(4) 0.5727(4) 0.1597(2) 0.187(2) Uani 1 1 d . . . . .
C46 C 0.3438(4) 0.8045(3) 0.8522(2) 0.0277(8) Uani 1 1 d . . . . .
F6 F 0.0698(4) 0.8567(3) 0.1961(3) 0.0858(13) Uani 1 1 d . . . . .
C64 C 0.1312(4) 0.9860(3) 0.5697(3) 0.0422(12) Uani 1 1 d . . . . .
H64 H 0.0965 1.0376 0.5832 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3475(4) 0.5631(3) 0.7902(2) 0.0321(9) Uani 1 1 d . . . . .
H2 H 0.4202 0.5901 0.8256 0.038 Uiso 1 1 calc R U . . .
C10 C -0.0726(4) 0.7079(3) 0.5715(3) 0.0372(11) Uani 1 1 d . . . . .
C1 C 0.2816(4) 0.6175(3) 0.7539(2) 0.0287(9) Uani 1 1 d . . . . .
Cl2 Cl -0.0684(3) 1.0960(3) 0.1496(4) 0.232(3) Uani 1 1 d . . . . .
C22 C 0.5690(4) 0.7343(3) 0.8622(3) 0.0333(10) Uani 1 1 d . . . . .
H22 H 0.5324 0.7500 0.8984 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3075(4) 0.7661(3) 0.8996(3) 0.0332(9) Uani 1 1 d . . . . .
H45 H 0.2847 0.7027 0.8855 0.040 Uiso 1 1 calc R U . . .
F2 F 0.0748(6) 0.9406(3) 0.3300(3) 0.112(2) Uani 1 1 d . . . . .
C21 C 0.5038(4) 0.7189(3) 0.7887(2) 0.0289(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0360(6) 0.5390(4) 0.0727(4) 0.266(4) Uani 1 1 d . . . . .
C3 C 0.3135(4) 0.4722(3) 0.7778(3) 0.0357(10) Uani 1 1 d . . . . .
C29 C 0.3489(5) 0.5798(3) 0.5436(3) 0.0400(11) Uani 1 1 d . . . . .
H29 H 0.2895 0.5293 0.5206 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4630(5) 0.7048(4) 0.5373(3) 0.0430(12) Uani 1 1 d . . . . .
H31 H 0.4840 0.7415 0.5101 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5181(4) 0.9340(3) 0.8093(3) 0.0372(10) Uani 1 1 d . . . . .
H48 H 0.5653 0.8950 0.8300 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3033(4) 0.8170(4) 0.9668(3) 0.0396(11) Uani 1 1 d . . . . .
C30 C 0.3776(4) 0.6304(3) 0.5012(3) 0.0373(10) Uani 1 1 d . . . . .
C23 C 0.6853(4) 0.7278(3) 0.8846(3) 0.0390(11) Uani 1 1 d . . . . .
C24 C 0.7360(4) 0.7081(4) 0.8302(3) 0.0495(14) Uani 1 1 d . . . . .
H24 H 0.8161 0.7051 0.8433 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5183(4) 0.7265(4) 0.6122(3) 0.0408(11) Uani 1 1 d . . . . .
H32 H 0.5761 0.7780 0.6354 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2058(4) 0.4346(3) 0.7267(3) 0.0420(12) Uani 1 1 d . . . . .
H4 H 0.1783 0.3725 0.7168 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3355(5) 0.9087(4) 0.9845(3) 0.0468(13) Uani 1 1 d . . . . .
H43 H 0.3347 0.9456 1.0302 0.056 Uiso 1 1 calc R U . . .
F4 F 0.1097(5) 0.7735(4) 0.2996(3) 0.117(2) Uani 1 1 d . . . . .
C12 C 0.0612(4) 0.6002(3) 0.5824(3) 0.0400(11) Uani 1 1 d . . . . .
H12 H 0.0954 0.5537 0.5591 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4046(5) 0.6009(3) 0.6187(3) 0.0386(11) Uani 1 1 d . . . . .
H28 H 0.3835 0.5645 0.6460 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1730(4) 0.5790(3) 0.7022(3) 0.0317(9) Uani 1 1 d . . . . .
C41 C 0.3767(4) 0.8984(3) 0.8713(3) 0.0312(9) Uani 1 1 d . . . . .
C5 C 0.1380(4) 0.4877(3) 0.6903(3) 0.0397(11) Uani 1 1 d . . . . .
H5 H 0.0646 0.4604 0.6558 0.048 Uiso 1 1 calc R U . . .
C65 C 0.1493(5) 0.9634(4) 0.5035(3) 0.0457(13) Uani 1 1 d . . . . .
H65 H 0.1283 0.9994 0.4709 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4909(4) 0.6747(3) 0.6540(3) 0.0329(9) Uani 1 1 d . . . . .
C11 C -0.0198(5) 0.6400(4) 0.5402(3) 0.0435(12) Uani 1 1 d . . . . .
H11 H -0.0397 0.6202 0.4883 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3888(4) 1.0525(3) 0.7521(3) 0.0413(11) Uani 1 1 d . . . . .
H52 H 0.3440 1.0942 0.7338 0.050 Uiso 1 1 calc R U . . .
C62 C 0.2306(5) 0.8387(4) 0.5345(3) 0.0436(12) Uani 1 1 d . . . . .
H62 H 0.2663 0.7874 0.5221 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4864(4) 1.0360(3) 0.7324(3) 0.0386(11) Uani 1 1 d . . . . .
C17 C -0.1646(4) 0.7474(4) 0.5220(3) 0.0470(13) Uani 1 1 d . . . . .
C49 C 0.3550(4) 1.0094(3) 0.7977(3) 0.0368(10) Uani 1 1 d . . . . .
H49 H 0.2884 1.0229 0.8104 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5551(4) 0.6962(3) 0.7341(3) 0.0342(10) Uani 1 1 d . . . . .
F5 F -0.0807(5) 0.7255(4) 0.1919(3) 0.122(2) Uani 1 1 d . . . . .
C25 C 0.6723(5) 0.6928(4) 0.7571(3) 0.0480(13) Uani 1 1 d . . . . .
H25 H 0.7101 0.6796 0.7213 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3693(5) 0.9488(4) 0.9374(3) 0.0422(11) Uani 1 1 d . . . . .
H42 H 0.3878 1.0126 0.9510 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0927(4) 0.6278(3) 0.6585(3) 0.0315(9) Uani 1 1 d . . . . .
C9 C -0.0394(5) 0.7355(4) 0.6469(3) 0.0456(12) Uani 1 1 d . . . . .
H9 H -0.0736 0.7821 0.6701 0.055 Uiso 1 1 calc R U . . .
C50 C 0.5515(4) 0.9772(3) 0.7636(3) 0.0413(11) Uani 1 1 d . . . . .
H50 H 0.6207 0.9663 0.7534 0.050 Uiso 1 1 calc R U . . .
C47 C 0.4172(4) 0.9467(3) 0.8251(3) 0.0321(9) Uani 1 1 d . . . . .
F1 F -0.1190(6) 0.8943(6) 0.2198(4) 0.155(3) Uani 1 1 d . . . . .
C63 C 0.1635(4) 0.9337(3) 0.6170(3) 0.0348(10) Uani 1 1 d . . . . .
H63 H 0.1503 0.9494 0.6629 0.042 Uiso 1 1 calc R U . . .
C66 C 0.1978(5) 0.8885(4) 0.4849(3) 0.0467(13) Uani 1 1 d . . . . .
H66 H 0.2090 0.8706 0.4385 0.056 Uiso 1 1 calc R U . . .
C19 C -0.2672(5) 0.6725(5) 0.4761(4) 0.0632(18) Uani 1 1 d . . . . .
H19A H -0.2414 0.6233 0.4460 0.095 Uiso 1 1 calc R U . . .
H19B H -0.3264 0.6970 0.4442 0.095 Uiso 1 1 calc R U . . .
H19C H -0.2993 0.6496 0.5089 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5250(7) 1.0790(6) 0.6804(4) 0.0742(12) Uani 1 1 d . U . . .
C13 C 0.3951(5) 0.4177(4) 0.8181(3) 0.0489(14) Uani 1 1 d . . . . .
F3 F -0.0803(6) 0.8160(4) 0.3239(3) 0.119(2) Uani 1 1 d . . . . .
C18 C -0.2072(6) 0.8249(4) 0.5660(4) 0.0614(17) Uani 1 1 d . . . . .
H18A H -0.2429 0.8029 0.5977 0.092 Uiso 1 1 calc R U . . .
H18B H -0.2639 0.8491 0.5324 0.092 Uiso 1 1 calc R U . . .
H18C H -0.1422 0.8725 0.5963 0.092 Uiso 1 1 calc R U . . .
C20 C -0.1165(5) 0.7805(4) 0.4691(4) 0.0560(15) Uani 1 1 d . . . . .
H20A H -0.0491 0.8268 0.4970 0.084 Uiso 1 1 calc R U . . .
H20B H -0.1754 0.8061 0.4381 0.084 Uiso 1 1 calc R U . . .
H20C H -0.0941 0.7298 0.4381 0.084 Uiso 1 1 calc R U . . .
C33 C 0.7523(7) 0.7436(6) 0.9660(4) 0.0752(12) Uani 1 1 d . U . . .
C8 C 0.0428(4) 0.6971(4) 0.6903(3) 0.0417(11) Uani 1 1 d . . . . .
H8 H 0.0649 0.7188 0.7422 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3165(5) 0.6022(4) 0.4177(3) 0.0477(13) Uani 1 1 d . . . . .
C36 C 0.8803(6) 0.7422(6) 0.9797(4) 0.0797(13) Uani 1 1 d . U . . .
H36B H 0.8926 0.6815 0.9569 0.120 Uiso 1 1 calc R U . . .
H36A H 0.9209 0.7591 1.0326 0.120 Uiso 1 1 calc R U . . .
H36C H 0.9099 0.7852 0.9583 0.120 Uiso 1 1 calc R U . . .
C54 C 0.2702(6) 0.7715(5) 1.0196(3) 0.0616(15) Uani 1 1 d . U . . .
C59 C 0.6335(7) 1.1449(6) 0.7229(4) 0.0778(14) Uani 1 1 d . U . . .
H59A H 0.6659 1.1641 0.6887 0.117 Uiso 1 1 calc R U . . .
H59B H 0.6893 1.1160 0.7528 0.117 Uiso 1 1 calc R U . . .
H59C H 0.6161 1.1975 0.7548 0.117 Uiso 1 1 calc R U . . .
C39 C 0.3502(9) 0.6755(7) 0.3835(4) 0.089(3) Uani 1 1 d . . . . .
H39A H 0.3055 0.6590 0.3312 0.134 Uiso 1 1 calc R U . . .
H39B H 0.4324 0.6801 0.3895 0.134 Uiso 1 1 calc R U . . .
H39C H 0.3338 0.7337 0.4084 0.134 Uiso 1 1 calc R U . . .
C60 C 0.4338(7) 1.1284(6) 0.6419(5) 0.0776(13) Uani 1 1 d . U . . .
H60A H 0.4173 1.1760 0.6786 0.116 Uiso 1 1 calc R U . . .
H60B H 0.3634 1.0856 0.6128 0.116 Uiso 1 1 calc R U . . .
H60C H 0.4624 1.1552 0.6096 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3438(7) 0.3189(4) 0.7983(5) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.4025 0.2857 0.8208 0.125 Uiso 1 1 calc R U . . .
H15B H 0.3174 0.2933 0.7449 0.125 Uiso 1 1 calc R U . . .
H15C H 0.2787 0.3141 0.8165 0.125 Uiso 1 1 calc R U . . .
C38 C 0.1876(7) 0.5974(7) 0.4015(4) 0.091(3) Uani 1 1 d . . . . .
H38A H 0.1703 0.6564 0.4239 0.136 Uiso 1 1 calc R U . . .
H38B H 0.1600 0.5523 0.4218 0.136 Uiso 1 1 calc R U . . .
H38C H 0.1492 0.5804 0.3483 0.136 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0799(14) 1.0282(6) 0.0811(6) 0.450(9) Uani 1 1 d . . . . .
C14 C 0.4231(9) 0.4584(6) 0.9005(4) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.3521 0.4555 0.9131 0.148 Uiso 1 1 calc R U . . .
H14B H 0.4590 0.5214 0.9146 0.148 Uiso 1 1 calc R U . . .
H14C H 0.4762 0.4245 0.9268 0.148 Uiso 1 1 calc R U . . .
C40 C 0.3486(14) 0.5161(9) 0.3853(5) 0.173(8) Uani 1 1 d . . . . .
H40A H 0.3376 0.5092 0.3333 0.259 Uiso 1 1 calc R U . . .
H40B H 0.3001 0.4666 0.3899 0.259 Uiso 1 1 calc R U . . .
H40C H 0.4295 0.5149 0.4110 0.259 Uiso 1 1 calc R U . . .
C61 C 0.5431(8) 1.0058(6) 0.6196(5) 0.0830(14) Uani 1 1 d . U . . .
H61C H 0.5462 1.0305 0.5793 0.124 Uiso 1 1 calc R U . . .
H61B H 0.4793 0.9557 0.6014 0.124 Uiso 1 1 calc R U . . .
H61A H 0.6156 0.9840 0.6388 0.124 Uiso 1 1 calc R U . . .
C34 C 0.7361(7) 0.8331(6) 1.0086(4) 0.0826(14) Uani 1 1 d . U . . .
H34A H 0.7636 0.8806 0.9905 0.124 Uiso 1 1 calc R U . . .
H34B H 0.7798 0.8441 1.0607 0.124 Uiso 1 1 calc R U . . .
H34C H 0.6543 0.8334 1.0027 0.124 Uiso 1 1 calc R U . . .
C35 C 0.7062(7) 0.6691(6) 0.9904(4) 0.0810(13) Uani 1 1 d . U . . .
H35A H 0.6221 0.6628 0.9750 0.121 Uiso 1 1 calc R U . . .
H35B H 0.7372 0.6833 1.0439 0.121 Uiso 1 1 calc R U . . .
H35C H 0.7290 0.6124 0.9681 0.121 Uiso 1 1 calc R U . . .
C55 C 0.2112(8) 0.8335(7) 1.0661(5) 0.093(3) Uani 1 1 d . U . . .
H55B H 0.1851 0.8014 1.0965 0.139 Uiso 1 1 calc R U . . .
H55C H 0.1450 0.8510 1.0338 0.139 Uiso 1 1 calc R U . . .
H55A H 0.2658 0.8875 1.0979 0.139 Uiso 1 1 calc R U . . .
C16 C 0.5043(7) 0.4228(7) 0.7989(7) 0.111(4) Uani 1 1 d . . . . .
H16A H 0.5527 0.3816 0.8188 0.167 Uiso 1 1 calc R U . . .
H16B H 0.5459 0.4846 0.8198 0.167 Uiso 1 1 calc R U . . .
H16C H 0.4853 0.4057 0.7454 0.167 Uiso 1 1 calc R U . . .
C56 C 0.3824(10) 0.7602(10) 1.0730(7) 0.138(5) Uani 1 1 d . U . . .
H56A H 0.4410 0.8122 1.0838 0.207 Uiso 1 1 calc R U . . .
H56B H 0.4085 0.7050 1.0510 0.207 Uiso 1 1 calc R U . . .
H56C H 0.3698 0.7561 1.1185 0.207 Uiso 1 1 calc R U . . .
C70 C 0.0408(9) 1.0392(7) 0.1579(6) 0.101(3) Uani 1 1 d . . . . .
H70 H 0.0202 0.9790 0.1644 0.122 Uiso 1 1 calc R U . . .
C71 C 0.0520(11) 0.5578(8) 0.1604(6) 0.134(5) Uani 1 1 d . . . . .
H71 H 0.0365 0.6120 0.1936 0.161 Uiso 1 1 calc R U . . .
C57 C 0.1925(18) 0.6895(10) 0.9807(6) 0.241(12) Uani 1 1 d . . . . .
H57A H 0.1325 0.6852 1.0033 0.362 Uiso 1 1 calc R U . . .
H57B H 0.2345 0.6382 0.9827 0.362 Uiso 1 1 calc R U . . .
H57C H 0.1571 0.6887 0.9294 0.362 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Au1 P1 175.05(11) . . ?
F1 Sb1 F2 91.9(4) . . ?
F1 Sb1 F3 90.5(3) . . ?
F2 Sb1 F3 88.7(3) . . ?
F1 Sb1 F6 89.4(3) . . ?
F2 Sb1 F6 90.9(2) . . ?
F3 Sb1 F6 179.6(3) . . ?
F1 Sb1 F4 178.7(4) . . ?
F2 Sb1 F4 89.3(3) . . ?
F3 Sb1 F4 89.9(3) . . ?
F6 Sb1 F4 90.2(3) . . ?
F1 Sb1 F5 91.6(4) . . ?
F2 Sb1 F5 176.5(3) . . ?
F3 Sb1 F5 90.9(3) . . ?
F6 Sb1 F5 89.5(2) . . ?
F4 Sb1 F5 87.2(3) . . ?
C46 P1 C1 108.4(2) . . ?
C46 P1 C21 103.5(2) . . ?
C1 P1 C21 102.83(19) . . ?
C46 P1 Au1 108.82(14) . . ?
C1 P1 Au1 115.71(14) . . ?
C21 P1 Au1 116.65(15) . . ?
C62 N1 C63 119.4(4) . . ?
C62 N1 Au1 120.6(3) . . ?
C63 N1 Au1 119.7(3) . . ?
C45 C46 C41 119.9(4) . . ?
C45 C46 P1 119.1(3) . . ?
C41 C46 P1 120.9(3) . . ?
C65 C64 C63 119.8(5) . . ?
C3 C2 C1 124.0(4) . . ?
C9 C10 C11 116.9(4) . . ?
C9 C10 C17 123.4(5) . . ?
C11 C10 C17 119.7(5) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 P1 117.1(3) . . ?
C6 C1 P1 123.5(3) . . ?
C23 C22 C21 122.6(5) . . ?
C44 C45 C46 122.7(5) . . ?
C22 C21 C26 120.2(4) . . ?
C22 C21 P1 118.1(3) . . ?
C26 C21 P1 121.7(3) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C13 119.7(4) . . ?
C4 C3 C13 123.4(4) . . ?
C30 C29 C28 121.8(5) . . ?
C32 C31 C30 121.2(5) . . ?
C47 C48 C50 121.2(4) . . ?
C43 C44 C45 116.6(5) . . ?
C43 C44 C54 122.4(5) . . ?
C45 C44 C54 120.9(5) . . ?
C29 C30 C31 117.2(5) . . ?
C29 C30 C37 119.9(5) . . ?
C31 C30 C37 122.9(5) . . ?
C24 C23 C22 116.7(5) . . ?
C24 C23 C33 122.9(5) . . ?
C22 C23 C33 120.4(5) . . ?
C25 C24 C23 121.2(5) . . ?
C31 C32 C27 121.4(5) . . ?
C5 C4 C3 120.2(4) . . ?
C44 C43 C42 121.9(5) . . ?
C11 C12 C7 120.5(5) . . ?
C29 C28 C27 120.5(5) . . ?
C5 C6 C1 117.2(4) . . ?
C5 C6 C7 117.4(4) . . ?
C1 C6 C7 125.3(4) . . ?
C42 C41 C46 117.1(4) . . ?
C42 C41 C47 118.3(4) . . ?
C46 C41 C47 124.6(4) . . ?
C4 C5 C6 122.9(4) . . ?
C66 C65 C64 119.1(5) . . ?
C32 C27 C28 117.9(5) . . ?
C32 C27 C26 120.9(4) . . ?
C28 C27 C26 121.2(4) . . ?
C10 C11 C12 122.0(5) . . ?
C49 C52 C51 121.8(5) . . ?
N1 C62 C66 121.8(5) . . ?
C52 C51 C50 116.4(5) . . ?
C52 C51 C58 123.9(5) . . ?
C50 C51 C58 119.8(5) . . ?
C18 C17 C20 109.2(5) . . ?
C18 C17 C10 112.2(5) . . ?
C20 C17 C10 110.0(4) . . ?
C18 C17 C19 108.7(5) . . ?
C20 C17 C19 107.8(5) . . ?
C10 C17 C19 108.7(4) . . ?
C52 C49 C47 121.2(5) . . ?
C25 C26 C21 116.9(5) . . ?
C25 C26 C27 119.3(5) . . ?
C21 C26 C27 123.8(4) . . ?
C24 C25 C26 122.4(5) . . ?
C41 C42 C43 121.8(5) . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C6 122.8(4) . . ?
C12 C7 C6 119.3(4) . . ?
C10 C9 C8 121.9(5) . . ?
C48 C50 C51 122.0(5) . . ?
C48 C47 C49 117.3(4) . . ?
C48 C47 C41 122.4(4) . . ?
C49 C47 C41 120.4(4) . . ?
N1 C63 C64 120.7(5) . . ?
C65 C66 C62 119.2(5) . . ?
C59 C58 C61 111.0(7) . . ?
C59 C58 C60 108.8(7) . . ?
C61 C58 C60 105.7(7) . . ?
C59 C58 C51 109.5(6) . . ?
C61 C58 C51 109.5(6) . . ?
C60 C58 C51 112.3(6) . . ?
C16 C13 C15 108.6(7) . . ?
C16 C13 C14 109.4(8) . . ?
C15 C13 C14 108.3(6) . . ?
C16 C13 C3 108.8(5) . . ?
C15 C13 C3 112.8(5) . . ?
C14 C13 C3 108.9(5) . . ?
C34 C33 C35 110.7(8) . . ?
C34 C33 C36 108.8(7) . . ?
C35 C33 C36 108.4(7) . . ?
C34 C33 C23 109.1(6) . . ?
C35 C33 C23 107.8(6) . . ?
C36 C33 C23 112.2(7) . . ?
C7 C8 C9 120.8(5) . . ?
C40 C37 C38 112.4(9) . . ?
C40 C37 C30 108.8(5) . . ?
C38 C37 C30 109.7(5) . . ?
C40 C37 C39 110.4(8) . . ?
C38 C37 C39 104.8(6) . . ?
C30 C37 C39 110.6(5) . . ?
C57 C54 C56 114.2(12) . . ?
C57 C54 C44 111.4(6) . . ?
C56 C54 C44 106.6(6) . . ?
C57 C54 C55 107.6(10) . . ?
C56 C54 C55 106.2(7) . . ?
C44 C54 C55 110.7(6) . . ?
Cl2 C70 Cl3 112.9(6) . . ?
Cl2 C70 Cl1 107.6(8) . . ?
Cl3 C70 Cl1 102.1(9) . . ?
Cl4 C71 Cl5 107.4(9) . . ?
Cl4 C71 Cl6 110.1(7) . . ?
Cl5 C71 Cl6 106.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.080(4) . ?
Au1 P1 2.2328(10) . ?
Sb1 F1 1.813(5) . ?
Sb1 F2 1.842(5) . ?
Sb1 F3 1.846(5) . ?
Sb1 F6 1.862(4) . ?
Sb1 F4 1.864(5) . ?
Sb1 F5 1.871(5) . ?
P1 C46 1.824(5) . ?
P1 C1 1.832(4) . ?
P1 C21 1.832(4) . ?
Cl6 C71 1.765(15) . ?
Cl3 C70 1.681(11) . ?
N1 C62 1.325(6) . ?
N1 C63 1.345(6) . ?
Cl5 C71 1.732(14) . ?
C46 C45 1.394(6) . ?
C46 C41 1.408(6) . ?
C64 C65 1.365(8) . ?
C64 C63 1.381(7) . ?
C2 C3 1.381(7) . ?
C2 C1 1.394(6) . ?
C10 C9 1.376(8) . ?
C10 C11 1.388(8) . ?
C10 C17 1.538(6) . ?
C1 C6 1.405(6) . ?
Cl2 C70 1.648(10) . ?
C22 C23 1.388(7) . ?
C22 C21 1.395(6) . ?
C45 C44 1.390(7) . ?
C21 C26 1.397(7) . ?
Cl4 C71 1.698(12) . ?
C3 C4 1.390(7) . ?
C3 C13 1.531(6) . ?
C29 C30 1.388(7) . ?
C29 C28 1.388(7) . ?
C31 C32 1.383(8) . ?
C31 C30 1.388(8) . ?
C48 C47 1.386(7) . ?
C48 C50 1.392(7) . ?
C44 C43 1.376(8) . ?
C44 C54 1.535(8) . ?
C30 C37 1.541(7) . ?
C23 C24 1.387(8) . ?
C23 C33 1.531(8) . ?
C24 C25 1.383(8) . ?
C32 C27 1.384(7) . ?
C4 C5 1.390(7) . ?
C43 C42 1.389(8) . ?
C12 C11 1.389(7) . ?
C12 C7 1.390(7) . ?
C28 C27 1.388(7) . ?
C6 C5 1.391(7) . ?
C6 C7 1.492(6) . ?
C41 C42 1.384(7) . ?
C41 C47 1.493(7) . ?
C65 C66 1.362(8) . ?
C27 C26 1.492(7) . ?
C52 C49 1.392(7) . ?
C52 C51 1.392(7) . ?
C62 C66 1.386(7) . ?
C51 C50 1.396(7) . ?
C51 C58 1.528(8) . ?
C17 C18 1.523(9) . ?
C17 C20 1.525(8) . ?
C17 C19 1.539(8) . ?
C49 C47 1.394(6) . ?
C26 C25 1.389(7) . ?
C7 C8 1.383(7) . ?
C9 C8 1.396(7) . ?
C58 C59 1.503(11) . ?
C58 C61 1.521(12) . ?
C58 C60 1.527(11) . ?
C13 C16 1.508(10) . ?
C13 C15 1.524(8) . ?
C13 C14 1.524(10) . ?
C33 C34 1.496(11) . ?
C33 C35 1.500(12) . ?
C33 C36 1.522(11) . ?
C37 C40 1.465(10) . ?
C37 C38 1.517(10) . ?
C37 C39 1.555(10) . ?
C54 C57 1.427(12) . ?
C54 C56 1.524(12) . ?
C54 C55 1.537(11) . ?
Cl1 C70 1.708(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 C46 C45 10.3(4) . . . . ?
C21 P1 C46 C45 -98.4(4) . . . . ?
Au1 P1 C46 C45 136.9(3) . . . . ?
C1 P1 C46 C41 -171.3(3) . . . . ?
C21 P1 C46 C41 80.0(4) . . . . ?
Au1 P1 C46 C41 -44.7(4) . . . . ?
C3 C2 C1 C6 1.0(7) . . . . ?
C3 C2 C1 P1 -170.1(4) . . . . ?
C46 P1 C1 C2 -83.2(4) . . . . ?
C21 P1 C1 C2 25.9(4) . . . . ?
Au1 P1 C1 C2 154.3(3) . . . . ?
C46 P1 C1 C6 106.1(4) . . . . ?
C21 P1 C1 C6 -144.8(4) . . . . ?
Au1 P1 C1 C6 -16.4(5) . . . . ?
C41 C46 C45 C44 -0.8(7) . . . . ?
P1 C46 C45 C44 177.7(4) . . . . ?
C23 C22 C21 C26 -0.2(7) . . . . ?
C23 C22 C21 P1 -179.3(4) . . . . ?
C46 P1 C21 C22 22.4(4) . . . . ?
C1 P1 C21 C22 -90.4(4) . . . . ?
Au1 P1 C21 C22 141.8(3) . . . . ?
C46 P1 C21 C26 -156.6(4) . . . . ?
C1 P1 C21 C26 90.5(4) . . . . ?
Au1 P1 C21 C26 -37.2(4) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 C13 177.2(5) . . . . ?
C46 C45 C44 C43 0.9(7) . . . . ?
C46 C45 C44 C54 -176.0(5) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C28 C29 C30 C37 177.6(5) . . . . ?
C32 C31 C30 C29 1.0(7) . . . . ?
C32 C31 C30 C37 -178.1(5) . . . . ?
C21 C22 C23 C24 2.3(7) . . . . ?
C21 C22 C23 C33 -178.8(5) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C33 C23 C24 C25 178.9(6) . . . . ?
C30 C31 C32 C27 0.3(8) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C13 C3 C4 C5 -177.7(5) . . . . ?
C45 C44 C43 C42 0.8(8) . . . . ?
C54 C44 C43 C42 177.6(6) . . . . ?
C30 C29 C28 C27 0.7(8) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
P1 C1 C6 C5 170.4(4) . . . . ?
C2 C1 C6 C7 -179.6(5) . . . . ?
P1 C1 C6 C7 -9.0(7) . . . . ?
C45 C46 C41 C42 -0.9(6) . . . . ?
P1 C46 C41 C42 -179.3(4) . . . . ?
C45 C46 C41 C47 179.8(4) . . . . ?
P1 C46 C41 C47 1.4(6) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C7 C6 C5 C4 179.1(5) . . . . ?
C63 C64 C65 C66 0.9(8) . . . . ?
C31 C32 C27 C28 -1.1(7) . . . . ?
C31 C32 C27 C26 177.0(5) . . . . ?
C29 C28 C27 C32 0.6(7) . . . . ?
C29 C28 C27 C26 -177.4(4) . . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
C17 C10 C11 C12 -178.0(5) . . . . ?
C7 C12 C11 C10 -0.3(8) . . . . ?
C63 N1 C62 C66 -0.5(8) . . . . ?
Au1 N1 C62 C66 -173.3(4) . . . . ?
C49 C52 C51 C50 -2.9(8) . . . . ?
C49 C52 C51 C58 177.8(6) . . . . ?
C9 C10 C17 C18 4.3(7) . . . . ?
C11 C10 C17 C18 -176.5(5) . . . . ?
C9 C10 C17 C20 126.2(6) . . . . ?
C11 C10 C17 C20 -54.6(7) . . . . ?
C9 C10 C17 C19 -115.9(6) . . . . ?
C11 C10 C17 C19 63.3(7) . . . . ?
C51 C52 C49 C47 -0.7(8) . . . . ?
C22 C21 C26 C25 -2.0(7) . . . . ?
P1 C21 C26 C25 177.0(4) . . . . ?
C22 C21 C26 C27 177.3(4) . . . . ?
P1 C21 C26 C27 -3.7(6) . . . . ?
C32 C27 C26 C25 -61.8(7) . . . . ?
C28 C27 C26 C25 116.2(6) . . . . ?
C32 C27 C26 C21 118.9(5) . . . . ?
C28 C27 C26 C21 -63.1(6) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C21 C26 C25 C24 2.2(8) . . . . ?
C27 C26 C25 C24 -177.2(5) . . . . ?
C46 C41 C42 C43 2.6(7) . . . . ?
C47 C41 C42 C43 -178.1(5) . . . . ?
C44 C43 C42 C41 -2.6(9) . . . . ?
C11 C12 C7 C8 -1.5(8) . . . . ?
C11 C12 C7 C6 175.3(5) . . . . ?
C5 C6 C7 C8 115.9(6) . . . . ?
C1 C6 C7 C8 -64.6(7) . . . . ?
C5 C6 C7 C12 -60.6(6) . . . . ?
C1 C6 C7 C12 118.8(5) . . . . ?
C11 C10 C9 C8 -0.4(8) . . . . ?
C17 C10 C9 C8 178.8(5) . . . . ?
C47 C48 C50 C51 0.8(8) . . . . ?
C52 C51 C50 C48 2.9(8) . . . . ?
C58 C51 C50 C48 -177.8(6) . . . . ?
C50 C48 C47 C49 -4.4(7) . . . . ?
C50 C48 C47 C41 177.4(5) . . . . ?
C52 C49 C47 C48 4.4(7) . . . . ?
C52 C49 C47 C41 -177.4(4) . . . . ?
C42 C41 C47 C48 116.2(5) . . . . ?
C46 C41 C47 C48 -64.6(6) . . . . ?
C42 C41 C47 C49 -61.9(6) . . . . ?
C46 C41 C47 C49 117.4(5) . . . . ?
C62 N1 C63 C64 -0.6(7) . . . . ?
Au1 N1 C63 C64 172.3(4) . . . . ?
C65 C64 C63 N1 0.4(8) . . . . ?
C64 C65 C66 C62 -1.9(9) . . . . ?
N1 C62 C66 C65 1.7(9) . . . . ?
C52 C51 C58 C59 110.6(7) . . . . ?
C50 C51 C58 C59 -68.6(9) . . . . ?
C52 C51 C58 C61 -127.4(7) . . . . ?
C50 C51 C58 C61 53.4(8) . . . . ?
C52 C51 C58 C60 -10.3(10) . . . . ?
C50 C51 C58 C60 170.5(6) . . . . ?
C2 C3 C13 C16 -59.7(8) . . . . ?
C4 C3 C13 C16 118.6(7) . . . . ?
C2 C3 C13 C15 179.7(6) . . . . ?
C4 C3 C13 C15 -1.9(9) . . . . ?
C2 C3 C13 C14 59.4(8) . . . . ?
C4 C3 C13 C14 -122.2(7) . . . . ?
C24 C23 C33 C34 125.0(7) . . . . ?
C22 C23 C33 C34 -53.9(9) . . . . ?
C24 C23 C33 C35 -114.8(7) . . . . ?
C22 C23 C33 C35 66.3(8) . . . . ?
C24 C23 C33 C36 4.4(10) . . . . ?
C22 C23 C33 C36 -174.5(6) . . . . ?
C12 C7 C8 C9 2.3(8) . . . . ?
C6 C7 C8 C9 -174.3(5) . . . . ?
C10 C9 C8 C7 -1.4(9) . . . . ?
C29 C30 C37 C40 -66.3(10) . . . . ?
C31 C30 C37 C40 112.7(10) . . . . ?
C29 C30 C37 C38 57.0(7) . . . . ?
C31 C30 C37 C38 -124.0(7) . . . . ?
C29 C30 C37 C39 172.2(6) . . . . ?
C31 C30 C37 C39 -8.8(8) . . . . ?
C43 C44 C54 C57 152.8(12) . . . . ?
C45 C44 C54 C57 -30.5(13) . . . . ?
C43 C44 C54 C56 -82.0(9) . . . . ?
C45 C44 C54 C56 94.7(8) . . . . ?
C43 C44 C54 C55 33.1(9) . . . . ?
C45 C44 C54 C55 -150.3(6) . . . . ?
