#------------------------------------------------------------------------------
#$Date: 2022-04-03 22:26:05 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519391.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_4519391
loop_
_publ_author_name
'Navarro, Miquel'
'Alférez, Macarena G.'
'de Sousa, Morgane'
'Miranda-Pizarro, Juan'
'Campos, Jesús'
_publ_section_title
;
 Dicoordinate Au(I)--Ethylene Complexes as Hydroamination Catalysts
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4227
_journal_page_last               4241
_journal_paper_doi               10.1021/acscatal.1c05823
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C66 H90 Au N P, F6 Sb'
_chemical_formula_sum            'C66 H90 Au F6 N P Sb'
_chemical_formula_weight         1361.07
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                95.2651(17)
_cell_angle_beta                 103.1408(17)
_cell_angle_gamma                117.9130(18)
_cell_formula_units_Z            2
_cell_length_a                   15.3509(9)
_cell_length_b                   15.4730(9)
_cell_length_c                   19.0096(10)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.33
_cell_volume                     3781.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            124627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.745
_diffrn_reflns_theta_min         1.993
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.7887.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prysm
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.471
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         16058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0366
_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)+(0.0350P)²+5.4926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12771
_reflns_number_total             16058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05823_si_010.cif
_cod_data_source_block           jcm03621_sq
_cod_database_code               4519391
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34B)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 N1(H1), C64(H64), C61(H61)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C31(H31), C22(H22), C32(H32), C42(H42), C8(H8), C4(H4), C12(H12),
 C11(H11), C49(H49), C9(H9), C52(H52), C48(H48), C51(H51), C5(H5), C45(H45),
 C44(H44), C28(H28), C24(H24), C25(H25), C29(H29)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C60(H60A,H60B,H60C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C19(H19A,H19B,H19C), C65(H65A,H65B,H65C), C62(H62A,
 H62B,H62C), C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C63(H63A,H63B,H63C),
 C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C36A(H36A,H36B,H36C), C34A(H34A,H34B,H34C),
 C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C34B(H34D,H34E,H34F), C36B(H36D,
 H36E,H36F), C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F), C14B(H14D,H14E,H14F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.66293(2) 0.28688(2) 0.32932(2) 0.03102(5) Uani 1 1 d . . . . .
Sb1 Sb 0.53528(3) 0.24434(3) 0.68009(2) 0.04909(9) Uani 1 1 d . . . . .
P1 P 0.71763(8) 0.31783(7) 0.23028(5) 0.02376(19) Uani 1 1 d . . . . .
C2 C 0.8979(3) 0.4545(3) 0.2047(2) 0.0300(8) Uani 1 1 d . . . . .
H2 H 0.850590 0.452341 0.161600 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0023(3) 0.5186(3) 0.2178(2) 0.0356(9) Uani 1 1 d . . . . .
C31 C 0.8072(3) 0.5978(3) 0.4008(2) 0.0314(9) Uani 1 1 d . . . . .
H31 H 0.868629 0.612094 0.437462 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7458(3) 0.6332(3) 0.4192(2) 0.0321(9) Uani 1 1 d . . . . .
C22 C 0.6481(3) 0.3488(3) 0.0940(2) 0.0297(8) Uani 1 1 d . . . . .
H22 H 0.652723 0.291533 0.077756 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8585(3) 0.2188(3) 0.4806(2) 0.0332(9) Uani 1 1 d . . . . .
C32 C 0.7818(3) 0.5422(3) 0.3305(2) 0.0302(8) Uani 1 1 d . . . . .
H32 H 0.826452 0.519742 0.319905 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8583(3) 0.3923(3) 0.2520(2) 0.0259(8) Uani 1 1 d . . . . .
C50 C 0.3032(3) 0.0661(3) 0.2032(2) 0.0364(9) Uani 1 1 d . . . . .
C41 C 0.6787(3) 0.1995(3) 0.1684(2) 0.0281(8) Uani 1 1 d . . . . .
C42 C 0.7546(3) 0.1960(3) 0.1407(2) 0.0342(9) Uani 1 1 d . . . . .
H42 H 0.821637 0.254213 0.155406 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6732(3) 0.3845(3) 0.1704(2) 0.0264(8) Uani 1 1 d . . . . .
C23 C 0.6171(3) 0.3926(3) 0.0409(2) 0.0375(10) Uani 1 1 d . . . . .
C47 C 0.4878(3) 0.1033(3) 0.1697(2) 0.0328(9) Uani 1 1 d . . . . .
C8 C 0.9122(4) 0.3759(3) 0.4410(2) 0.0385(10) Uani 1 1 d . . . . .
H8 H 0.936802 0.445998 0.452934 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8448(4) 0.1631(3) 0.5440(2) 0.0397(10) Uani 1 1 d . . . . .
C4 C 1.0694(3) 0.5196(4) 0.2809(3) 0.0432(11) Uani 1 1 d . . . . .
H4 H 1.141916 0.563168 0.292061 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5787(3) 0.1138(3) 0.1466(2) 0.0336(9) Uani 1 1 d . . . . .
C27 C 0.6930(3) 0.5188(3) 0.2754(2) 0.0320(9) Uani 1 1 d . . . . .
C6 C 0.9271(3) 0.3927(3) 0.3147(2) 0.0285(8) Uani 1 1 d . . . . .
C12 C 0.8564(4) 0.2268(3) 0.3536(2) 0.0375(10) Uani 1 1 d . . . . .
H12 H 0.841799 0.192425 0.304595 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2038(4) 0.0472(4) 0.2206(3) 0.0466(11) Uani 1 1 d . . . . .
C11 C 0.8381(4) 0.1728(3) 0.4081(2) 0.0405(10) Uani 1 1 d . . . . .
H11 H 0.810933 0.102328 0.395434 0.049 Uiso 1 1 calc R U . . .
C49 C 0.3359(4) -0.0044(3) 0.2042(3) 0.0440(11) Uani 1 1 d . . . . .
H49 H 0.295167 -0.066431 0.215878 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6670(3) 0.4688(3) 0.1964(2) 0.0309(9) Uani 1 1 d . . . . .
C9 C 0.8941(4) 0.3222(3) 0.4949(2) 0.0390(10) Uani 1 1 d . . . . .
H9 H 0.906203 0.356160 0.543412 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7371(4) 0.1124(4) 0.0930(2) 0.0431(11) Uani 1 1 d . . . . .
C52 C 0.4546(3) 0.1731(3) 0.1683(2) 0.0374(10) Uani 1 1 d . . . . .
H52 H 0.494241 0.234732 0.155686 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8950(3) 0.3289(3) 0.3686(2) 0.0307(8) Uani 1 1 d . . . . .
C48 C 0.4254(4) 0.0135(3) 0.1886(3) 0.0417(10) Uani 1 1 d . . . . .
H48 H 0.445481 -0.035993 0.190599 0.050 Uiso 1 1 calc R U . . .
C51 C 0.3650(3) 0.1547(3) 0.1851(3) 0.0401(10) Uani 1 1 d . . . . .
H51 H 0.345370 0.204515 0.184045 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0320(3) 0.4581(3) 0.3277(2) 0.0415(10) Uani 1 1 d . . . . .
H5 H 1.080000 0.460607 0.370568 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5625(4) 0.0306(4) 0.0986(3) 0.0487(12) Uani 1 1 d . . . . .
H45 H 0.495968 -0.028242 0.083335 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6385(4) 0.0298(4) 0.0720(3) 0.0538(13) Uani 1 1 d . . . . .
H44 H 0.622742 -0.028800 0.038643 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6297(4) 0.5528(4) 0.2940(2) 0.0457(12) Uani 1 1 d . . . . .
H28 H 0.567278 0.537078 0.257761 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6101(4) 0.4750(4) 0.0665(2) 0.0519(13) Uani 1 1 d . . . . .
H24 H 0.588162 0.506874 0.031949 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7678(4) 0.1736(4) 0.5777(3) 0.0495(12) Uani 1 1 d . . . . .
H20A H 0.792321 0.245033 0.595581 0.074 Uiso 1 1 calc R U . . .
H20B H 0.761748 0.140479 0.619341 0.074 Uiso 1 1 calc R U . . .
H20C H 0.699858 0.142150 0.539911 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6344(4) 0.5118(4) 0.1418(2) 0.0499(13) Uani 1 1 d . . . . .
H25 H 0.628818 0.568732 0.157190 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9502(4) 0.2113(5) 0.6055(3) 0.0638(16) Uani 1 1 d . . . . .
H18A H 1.001948 0.209282 0.584349 0.096 Uiso 1 1 calc R U . . .
H18B H 0.943024 0.173943 0.644771 0.096 Uiso 1 1 calc R U . . .
H18C H 0.972454 0.281320 0.626437 0.096 Uiso 1 1 calc R U . . .
C60 C 0.2315(6) 0.1188(8) 0.2921(4) 0.126(4) Uani 1 1 d . . . . .
H60A H 0.282688 0.186868 0.291427 0.189 Uiso 1 1 calc R U . . .
H60B H 0.260647 0.097852 0.334047 0.189 Uiso 1 1 calc R U . . .
H60C H 0.169134 0.118031 0.297453 0.189 Uiso 1 1 calc R U . . .
N1 N 0.6058(3) 0.2407(3) 0.41946(19) 0.0361(8) Uani 1 1 d . . . . .
H1 H 0.660754 0.234840 0.454972 0.043 Uiso 1 1 calc R U . . .
F4 F 0.4720(4) 0.2917(4) 0.73239(19) 0.1006(15) Uani 1 1 d . . . . .
C37 C 0.7756(4) 0.7020(3) 0.4952(2) 0.0403(10) Uani 1 1 d . . . . .
F2 F 0.5613(4) 0.1819(3) 0.7528(2) 0.1102(16) Uani 1 1 d . . . . .
C64 C 0.5913(4) 0.3167(4) 0.4616(3) 0.0496(13) Uani 1 1 d . . . . .
H64 H 0.551471 0.284809 0.495903 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6557(4) 0.6087(4) 0.3637(3) 0.0462(11) Uani 1 1 d . . . . .
H29 H 0.611166 0.631161 0.374357 0.055 Uiso 1 1 calc R U . . .
F1 F 0.5128(4) 0.3124(4) 0.6086(2) 0.1180(18) Uani 1 1 d . . . . .
F6 F 0.6005(4) 0.2020(5) 0.6283(2) 0.130(2) Uani 1 1 d . . . . .
C39 C 0.6833(4) 0.6633(5) 0.5251(3) 0.0578(14) Uani 1 1 d . . . . .
H39A H 0.663437 0.595236 0.531981 0.087 Uiso 1 1 calc R U . . .
H39B H 0.624967 0.661848 0.489773 0.087 Uiso 1 1 calc R U . . .
H39C H 0.702318 0.707798 0.572865 0.087 Uiso 1 1 calc R U . . .
C61 C 0.5138(4) 0.1363(4) 0.3909(3) 0.0509(12) Uani 1 1 d . . . . .
H61 H 0.465302 0.135549 0.345374 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8663(4) 0.7066(4) 0.5518(3) 0.0544(13) Uani 1 1 d . . . . .
H40A H 0.880474 0.747729 0.599820 0.082 Uiso 1 1 calc R U . . .
H40B H 0.927754 0.736532 0.534985 0.082 Uiso 1 1 calc R U . . .
H40C H 0.849211 0.638504 0.556932 0.082 Uiso 1 1 calc R U . . .
C19 C 0.8065(5) 0.0522(4) 0.5173(3) 0.0594(14) Uani 1 1 d . . . . .
H19A H 0.739163 0.020690 0.478807 0.089 Uiso 1 1 calc R U . . .
H19B H 0.799373 0.019513 0.559046 0.089 Uiso 1 1 calc R U . . .
H19C H 0.856376 0.044892 0.496676 0.089 Uiso 1 1 calc R U . . .
C65 C 0.6967(5) 0.4013(4) 0.5075(3) 0.0601(14) Uani 1 1 d . . . . .
H65A H 0.732324 0.374830 0.540536 0.090 Uiso 1 1 calc R U . . .
H65B H 0.689510 0.451346 0.537178 0.090 Uiso 1 1 calc R U . . .
H65C H 0.737184 0.432704 0.474666 0.090 Uiso 1 1 calc R U . . .
F5 F 0.4111(4) 0.1337(4) 0.6297(3) 0.145(2) Uani 1 1 d . . . . .
C62 C 0.5513(5) 0.0661(4) 0.3691(3) 0.0585(14) Uani 1 1 d . . . . .
H62A H 0.590445 0.090996 0.334187 0.088 Uiso 1 1 calc R U . . .
H62B H 0.491664 -0.001307 0.345448 0.088 Uiso 1 1 calc R U . . .
H62C H 0.596115 0.063086 0.413479 0.088 Uiso 1 1 calc R U . . .
C66 C 0.5311(5) 0.3516(5) 0.4102(3) 0.0654(16) Uani 1 1 d . . . . .
H66A H 0.572532 0.389670 0.379883 0.098 Uiso 1 1 calc R U . . .
H66B H 0.515041 0.394663 0.439289 0.098 Uiso 1 1 calc R U . . .
H66C H 0.466568 0.293195 0.377731 0.098 Uiso 1 1 calc R U . . .
C38 C 0.8057(6) 0.8076(4) 0.4836(3) 0.0703(18) Uani 1 1 d . . . . .
H38A H 0.746491 0.805656 0.448885 0.105 Uiso 1 1 calc R U . . .
H38B H 0.863957 0.831938 0.463192 0.105 Uiso 1 1 calc R U . . .
H38C H 0.826025 0.852992 0.531237 0.105 Uiso 1 1 calc R U . . .
F3 F 0.6602(4) 0.3599(3) 0.7314(4) 0.149(2) Uani 1 1 d . . . . .
C63 C 0.4547(5) 0.1001(5) 0.4469(3) 0.0731(18) Uani 1 1 d . . . . .
H63A H 0.501697 0.102538 0.492598 0.110 Uiso 1 1 calc R U . . .
H63B H 0.397416 0.030820 0.425776 0.110 Uiso 1 1 calc R U . . .
H63C H 0.427084 0.143579 0.458101 0.110 Uiso 1 1 calc R U . . .
C53 C 0.8243(5) 0.1168(4) 0.0639(3) 0.0596(15) Uani 1 1 d . . . . .
C59 C 0.1372(5) 0.0659(7) 0.1595(5) 0.106(3) Uani 1 1 d . . . . .
H59A H 0.077698 0.060943 0.173603 0.160 Uiso 1 1 calc R U . . .
H59B H 0.112482 0.015603 0.113558 0.160 Uiso 1 1 calc R U . . .
H59C H 0.177985 0.133220 0.151639 0.160 Uiso 1 1 calc R U . . .
C58 C 0.1416(6) -0.0578(6) 0.2297(6) 0.118(3) Uani 1 1 d . . . . .
H58A H 0.184937 -0.071207 0.268400 0.177 Uiso 1 1 calc R U . . .
H58B H 0.117809 -0.105851 0.182728 0.177 Uiso 1 1 calc R U . . .
H58C H 0.081637 -0.064775 0.244075 0.177 Uiso 1 1 calc R U . . .
C56 C 0.7944(7) 0.0127(6) 0.0236(5) 0.116(3) Uani 1 1 d . . . . .
H56A H 0.852709 0.016046 0.008564 0.174 Uiso 1 1 calc R U . . .
H56B H 0.734335 -0.011701 -0.020484 0.174 Uiso 1 1 calc R U . . .
H56C H 0.776950 -0.033462 0.056827 0.174 Uiso 1 1 calc R U . . .
C54 C 0.9210(6) 0.1531(8) 0.1294(4) 0.124(4) Uani 1 1 d . . . . .
H54A H 0.905220 0.107544 0.163165 0.187 Uiso 1 1 calc R U . . .
H54B H 0.943720 0.221016 0.155905 0.187 Uiso 1 1 calc R U . . .
H54C H 0.976255 0.153941 0.111325 0.187 Uiso 1 1 calc R U . . .
C55 C 0.8449(7) 0.1866(7) 0.0123(5) 0.117(3) Uani 1 1 d . . . . .
H55A H 0.900259 0.189489 -0.006632 0.176 Uiso 1 1 calc R U . . .
H55B H 0.866114 0.253902 0.039098 0.176 Uiso 1 1 calc R U . . .
H55C H 0.781748 0.161956 -0.029282 0.176 Uiso 1 1 calc R U . . .
C33 C 0.5927(4) 0.3513(4) -0.0420(2) 0.0455(12) Uani 1 1 d . . . . .
C36A C 0.5264(13) 0.2391(8) -0.0605(5) 0.116(7) Uani 0.613(10) 1 d . . P A 1
H36A H 0.492188 0.214672 -0.114203 0.174 Uiso 0.613(10) 1 calc R U P A 1
H36B H 0.473836 0.219620 -0.034713 0.174 Uiso 0.613(10) 1 calc R U P A 1
H36C H 0.569649 0.209487 -0.044685 0.174 Uiso 0.613(10) 1 calc R U P A 1
C34A C 0.6919(10) 0.3775(15) -0.0568(5) 0.130(8) Uani 0.613(10) 1 d . . P A 1
H34A H 0.721666 0.340416 -0.031894 0.195 Uiso 0.613(10) 1 calc R U P A 1
H34B H 0.740289 0.449883 -0.037934 0.195 Uiso 0.613(10) 1 calc R U P A 1
H34C H 0.679216 0.359625 -0.110407 0.195 Uiso 0.613(10) 1 calc R U P A 1
C35A C 0.5363(14) 0.3924(11) -0.0902(5) 0.120(7) Uani 0.613(10) 1 d . . P A 1
H35A H 0.510587 0.355003 -0.141877 0.180 Uiso 0.613(10) 1 calc R U P A 1
H35B H 0.583697 0.463582 -0.086585 0.180 Uiso 0.613(10) 1 calc R U P A 1
H35C H 0.477806 0.385374 -0.073678 0.180 Uiso 0.613(10) 1 calc R U P A 1
C35B C 0.4760(12) 0.2954(12) -0.0788(8) 0.061(4) Uiso 0.387(10) 1 d . . P A 2
H35D H 0.460595 0.276188 -0.132686 0.091 Uiso 0.387(10) 1 calc R U P A 2
H35E H 0.448567 0.339159 -0.067694 0.091 Uiso 0.387(10) 1 calc R U P A 2
H35F H 0.443559 0.234946 -0.059888 0.091 Uiso 0.387(10) 1 calc R U P A 2
C34B C 0.6472(12) 0.4384(10) -0.0786(8) 0.050(4) Uiso 0.387(10) 1 d . . P A 2
H34D H 0.722135 0.473973 -0.053782 0.075 Uiso 0.387(10) 1 calc R U P A 2
H34E H 0.621380 0.485114 -0.073946 0.075 Uiso 0.387(10) 1 calc R U P A 2
H34F H 0.632809 0.411441 -0.131197 0.075 Uiso 0.387(10) 1 calc R U P A 2
C36B C 0.6312(12) 0.2764(11) -0.0569(8) 0.051(4) Uiso 0.387(10) 1 d . . P A 2
H36D H 0.596278 0.218022 -0.036444 0.076 Uiso 0.387(10) 1 calc R U P A 2
H36E H 0.706187 0.309787 -0.033249 0.076 Uiso 0.387(10) 1 calc R U P A 2
H36F H 0.615191 0.254157 -0.110569 0.076 Uiso 0.387(10) 1 calc R U P A 2
C13 C 1.0426(4) 0.5850(4) 0.1640(3) 0.0549(14) Uani 1 1 d . . . . .
C16A C 1.1266(11) 0.6888(8) 0.2046(6) 0.071(3) Uani 0.681(12) 1 d . . P B 1
H16A H 1.099676 0.720129 0.233957 0.106 Uiso 0.681(12) 1 calc R U P B 1
H16B H 1.151437 0.728572 0.168828 0.106 Uiso 0.681(12) 1 calc R U P B 1
H16C H 1.183932 0.686024 0.237617 0.106 Uiso 0.681(12) 1 calc R U P B 1
C14A C 0.9599(7) 0.5765(10) 0.1018(6) 0.099(6) Uani 0.681(12) 1 d . . P B 1
H14A H 0.912617 0.505642 0.076467 0.148 Uiso 0.681(12) 1 calc R U P B 1
H14B H 0.990389 0.614267 0.066831 0.148 Uiso 0.681(12) 1 calc R U P B 1
H14C H 0.921463 0.603957 0.120759 0.148 Uiso 0.681(12) 1 calc R U P B 1
C15A C 1.0999(10) 0.5352(9) 0.1247(6) 0.089(4) Uani 0.681(12) 1 d . . P B 1
H15A H 1.154178 0.534654 0.163195 0.133 Uiso 0.681(12) 1 calc R U P B 1
H15B H 1.130800 0.575232 0.090817 0.133 Uiso 0.681(12) 1 calc R U P B 1
H15C H 1.048536 0.466154 0.096792 0.133 Uiso 0.681(12) 1 calc R U P B 1
C15B C 1.149(2) 0.671(2) 0.1944(15) 0.058(7) Uiso 0.319(12) 1 d . . P B 2
H15D H 1.157532 0.707280 0.242772 0.087 Uiso 0.319(12) 1 calc R U P B 2
H15E H 1.162061 0.716228 0.160319 0.087 Uiso 0.319(12) 1 calc R U P B 2
H15F H 1.198200 0.646653 0.200269 0.087 Uiso 0.319(12) 1 calc R U P B 2
C16B C 0.9741(15) 0.6490(15) 0.1545(12) 0.062(5) Uiso 0.319(12) 1 d . . P B 2
H16D H 0.899644 0.600494 0.139000 0.094 Uiso 0.319(12) 1 calc R U P B 2
H16E H 0.990422 0.688469 0.117066 0.094 Uiso 0.319(12) 1 calc R U P B 2
H16F H 0.993856 0.694035 0.202207 0.094 Uiso 0.319(12) 1 calc R U P B 2
C14B C 1.0176(17) 0.5293(14) 0.0927(10) 0.063(6) Uiso 0.319(12) 1 d . . P B 2
H14D H 1.044028 0.482590 0.096143 0.094 Uiso 0.319(12) 1 calc R U P B 2
H14E H 1.049230 0.575016 0.061959 0.094 Uiso 0.319(12) 1 calc R U P B 2
H14F H 0.942231 0.491235 0.070095 0.094 Uiso 0.319(12) 1 calc R U P B 2
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'
F F 0.0171 0.0103 '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'
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'
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 173.77(10) . . ?
F4 Sb1 F1 87.88(16) . . ?
F4 Sb1 F3 87.9(3) . . ?
F2 Sb1 F4 91.50(18) . . ?
F2 Sb1 F1 177.8(2) . . ?
F2 Sb1 F3 88.5(2) . . ?
F6 Sb1 F4 178.1(3) . . ?
F6 Sb1 F2 89.7(2) . . ?
F6 Sb1 F1 90.91(19) . . ?
F6 Sb1 F3 90.6(3) . . ?
F5 Sb1 F4 90.7(2) . . ?
F5 Sb1 F2 92.7(3) . . ?
F5 Sb1 F1 89.4(3) . . ?
F5 Sb1 F6 90.8(3) . . ?
F5 Sb1 F3 178.2(2) . . ?
F3 Sb1 F1 89.4(3) . . ?
C1 P1 Au1 114.28(12) . . ?
C1 P1 C41 105.34(17) . . ?
C1 P1 C21 102.52(17) . . ?
C41 P1 Au1 109.95(13) . . ?
C21 P1 Au1 118.74(12) . . ?
C21 P1 C41 104.78(17) . . ?
C3 C2 H2 118.4 . . ?
C3 C2 C1 123.2(4) . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 117.0(4) . . ?
C2 C3 C13 121.4(4) . . ?
C4 C3 C13 121.5(4) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C31 C30 C37 123.4(4) . . ?
C31 C30 C29 116.6(4) . . ?
C29 C30 C37 119.9(4) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C23 C22 C21 123.4(4) . . ?
C11 C10 C17 123.8(4) . . ?
C11 C10 C9 116.2(4) . . ?
C9 C10 C17 120.0(4) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 C31 121.2(4) . . ?
C27 C32 H32 119.4 . . ?
C2 C1 P1 117.8(3) . . ?
C6 C1 P1 123.0(3) . . ?
C6 C1 C2 119.1(4) . . ?
C49 C50 C57 122.5(4) . . ?
C51 C50 C57 121.0(4) . . ?
C51 C50 C49 116.5(4) . . ?
C42 C41 P1 116.6(3) . . ?
C42 C41 C46 118.8(4) . . ?
C46 C41 P1 124.6(3) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 C41 123.5(4) . . ?
C43 C42 H42 118.2 . . ?
C22 C21 P1 115.7(3) . . ?
C22 C21 C26 119.9(3) . . ?
C26 C21 P1 124.4(3) . . ?
C22 C23 C24 116.7(4) . . ?
C22 C23 C33 121.0(4) . . ?
C24 C23 C33 122.3(4) . . ?
C52 C47 C46 124.8(4) . . ?
C52 C47 C48 116.4(4) . . ?
C48 C47 C46 118.6(4) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C10 C17 C18 109.0(4) . . ?
C20 C17 C10 110.0(4) . . ?
C20 C17 C18 108.1(4) . . ?
C19 C17 C10 111.8(4) . . ?
C19 C17 C20 109.0(4) . . ?
C19 C17 C18 108.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C41 C46 C47 126.6(4) . . ?
C45 C46 C41 116.8(4) . . ?
C45 C46 C47 116.5(4) . . ?
C32 C27 C26 123.9(4) . . ?
C32 C27 C28 117.1(4) . . ?
C28 C27 C26 118.7(4) . . ?
C1 C6 C7 124.4(4) . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C7 118.3(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C7 C12 C11 121.6(4) . . ?
C60 C57 C50 109.4(4) . . ?
C59 C57 C50 110.1(4) . . ?
C59 C57 C60 108.3(6) . . ?
C58 C57 C50 112.5(5) . . ?
C58 C57 C60 107.6(6) . . ?
C58 C57 C59 108.9(6) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.0 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 121.9(4) . . ?
C48 C49 H49 119.0 . . ?
C21 C26 C27 127.3(3) . . ?
C25 C26 C21 116.1(4) . . ?
C25 C26 C27 116.6(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C42 C43 C53 119.7(4) . . ?
C44 C43 C42 116.6(4) . . ?
C44 C43 C53 123.6(4) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 C47 121.5(4) . . ?
C51 C52 H52 119.3 . . ?
C8 C7 C6 118.5(4) . . ?
C12 C7 C8 117.2(4) . . ?
C12 C7 C6 124.1(4) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3 . . ?
C50 C51 C52 122.2(4) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C46 C45 H45 118.5 . . ?
C44 C45 C46 123.0(5) . . ?
C44 C45 H45 118.5 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 H44 119.4 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 H25 118.5 . . ?
C24 C25 C26 122.9(4) . . ?
C24 C25 H25 118.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Au1 N1 H1 106.1 . . ?
C64 N1 Au1 113.2(3) . . ?
C64 N1 H1 106.1 . . ?
C64 N1 C61 116.6(4) . . ?
C61 N1 Au1 108.0(3) . . ?
C61 N1 H1 106.1 . . ?
C39 C37 C30 109.8(4) . . ?
C39 C37 C38 109.4(4) . . ?
C40 C37 C30 111.8(4) . . ?
C40 C37 C39 108.7(4) . . ?
C40 C37 C38 109.1(4) . . ?
C38 C37 C30 107.9(4) . . ?
N1 C64 H64 108.5 . . ?
N1 C64 C65 107.6(4) . . ?
N1 C64 C66 111.1(4) . . ?
C65 C64 H64 108.5 . . ?
C66 C64 H64 108.5 . . ?
C66 C64 C65 112.7(5) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H29 119.1 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C61 H61 108.3 . . ?
N1 C61 C62 108.1(4) . . ?
N1 C61 C63 113.4(4) . . ?
C62 C61 H61 108.3 . . ?
C62 C61 C63 110.3(5) . . ?
C63 C61 H61 108.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C53 C43 110.6(5) . . ?
C56 C53 C54 107.2(6) . . ?
C54 C53 C43 109.1(5) . . ?
C55 C53 C43 109.1(5) . . ?
C55 C53 C56 110.0(6) . . ?
C55 C53 C54 110.9(7) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C33 C34B 109.8(6) . . ?
C23 C33 C36B 113.3(6) . . ?
C36A C33 C23 109.6(5) . . ?
C36A C33 C35A 108.3(9) . . ?
C34A C33 C23 108.0(5) . . ?
C34A C33 C36A 108.4(10) . . ?
C34A C33 C35A 110.4(10) . . ?
C35A C33 C23 112.1(5) . . ?
C35B C33 C23 109.3(7) . . ?
C35B C33 C34B 110.6(9) . . ?
C35B C33 C36B 107.4(9) . . ?
C34B C33 C36B 106.4(8) . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C3 C13 C15A 104.1(5) . . ?
C3 C13 C16B 104.2(7) . . ?
C16A C13 C3 111.6(5) . . ?
C16A C13 C15A 105.2(8) . . ?
C14A C13 C3 113.6(5) . . ?
C14A C13 C16A 116.4(8) . . ?
C14A C13 C15A 104.5(7) . . ?
C15B C13 C3 115.7(12) . . ?
C15B C13 C16B 99.7(12) . . ?
C14B C13 C3 113.1(9) . . ?
C14B C13 C15B 115.6(13) . . ?
C14B C13 C16B 106.3(11) . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 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
Au1 P1 2.2331(9) . ?
Au1 N1 2.130(3) . ?
Sb1 F4 1.855(3) . ?
Sb1 F2 1.834(3) . ?
Sb1 F1 1.861(4) . ?
Sb1 F6 1.829(4) . ?
Sb1 F5 1.816(4) . ?
Sb1 F3 1.856(5) . ?
P1 C1 1.827(4) . ?
P1 C41 1.831(4) . ?
P1 C21 1.829(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C2 C1 1.401(5) . ?
C3 C4 1.386(6) . ?
C3 C13 1.539(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(5) . ?
C31 C32 1.385(5) . ?
C30 C37 1.546(5) . ?
C30 C29 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.402(5) . ?
C22 C23 1.383(6) . ?
C10 C17 1.541(6) . ?
C10 C11 1.385(6) . ?
C10 C9 1.401(6) . ?
C32 H32 0.9500 . ?
C32 C27 1.380(6) . ?
C1 C6 1.400(5) . ?
C50 C57 1.534(6) . ?
C50 C49 1.398(6) . ?
C50 C51 1.384(6) . ?
C41 C42 1.404(6) . ?
C41 C46 1.412(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C21 C26 1.405(5) . ?
C23 C24 1.384(6) . ?
C23 C33 1.534(6) . ?
C47 C46 1.498(6) . ?
C47 C52 1.394(6) . ?
C47 C48 1.407(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(6) . ?
C8 C7 1.401(6) . ?
C17 C20 1.531(7) . ?
C17 C18 1.546(7) . ?
C17 C19 1.520(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C46 C45 1.390(6) . ?
C27 C26 1.497(5) . ?
C27 C28 1.397(6) . ?
C6 C7 1.491(5) . ?
C6 C5 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(6) . ?
C12 C7 1.375(6) . ?
C57 C60 1.509(8) . ?
C57 C59 1.508(8) . ?
C57 C58 1.502(8) . ?
C11 H11 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.378(6) . ?
C26 C25 1.404(6) . ?
C9 H9 0.9500 . ?
C43 C44 1.380(7) . ?
C43 C53 1.538(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.387(6) . ?
C48 H48 0.9500 . ?
C51 H51 0.9500 . ?
C5 H5 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(7) . ?
C44 H44 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 H1 1.0000 . ?
N1 C64 1.493(6) . ?
N1 C61 1.501(6) . ?
C37 C39 1.524(7) . ?
C37 C40 1.521(7) . ?
C37 C38 1.530(7) . ?
C64 H64 1.0000 . ?
C64 C65 1.503(7) . ?
C64 C66 1.500(8) . ?
C29 H29 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.516(7) . ?
C61 C63 1.531(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C53 C56 1.522(8) . ?
C53 C54 1.524(9) . ?
C53 C55 1.497(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C33 C36A 1.499(12) . ?
C33 C34A 1.483(12) . ?
C33 C35A 1.503(11) . ?
C33 C35B 1.523(15) . ?
C33 C34B 1.543(14) . ?
C33 C36B 1.559(14) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C13 C16A 1.490(12) . ?
C13 C14A 1.469(10) . ?
C13 C15A 1.660(11) . ?
C13 C15B 1.47(3) . ?
C13 C16B 1.743(19) . ?
C13 C14B 1.403(18) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 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
Au1 P1 C1 C2 -150.1(3) . . . . ?
Au1 P1 C1 C6 27.4(4) . . . . ?
Au1 P1 C41 C42 -134.3(3) . . . . ?
Au1 P1 C41 C46 46.5(4) . . . . ?
Au1 P1 C21 C22 -139.5(3) . . . . ?
Au1 P1 C21 C26 43.0(4) . . . . ?
Au1 N1 C64 C65 -74.1(4) . . . . ?
Au1 N1 C64 C66 49.7(5) . . . . ?
Au1 N1 C61 C62 66.5(4) . . . . ?
Au1 N1 C61 C63 -170.9(4) . . . . ?
P1 C1 C6 C7 3.7(5) . . . . ?
P1 C1 C6 C5 -175.4(3) . . . . ?
P1 C41 C42 C43 -179.6(3) . . . . ?
P1 C41 C46 C47 -0.3(6) . . . . ?
P1 C41 C46 C45 179.3(3) . . . . ?
P1 C21 C26 C27 -0.9(6) . . . . ?
P1 C21 C26 C25 177.8(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C13 C16A 137.1(8) . . . . ?
C2 C3 C13 C14A 3.1(10) . . . . ?
C2 C3 C13 C15A -109.9(6) . . . . ?
C2 C3 C13 C15B 161.6(11) . . . . ?
C2 C3 C13 C16B 53.2(9) . . . . ?
C2 C3 C13 C14B -61.8(11) . . . . ?
C2 C1 C6 C7 -178.9(4) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
C3 C2 C1 P1 175.9(3) . . . . ?
C3 C2 C1 C6 -1.6(6) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C31 C30 C37 C39 -133.5(5) . . . . ?
C31 C30 C37 C40 -12.7(6) . . . . ?
C31 C30 C37 C38 107.3(5) . . . . ?
C31 C30 C29 C28 -0.5(7) . . . . ?
C31 C32 C27 C26 173.1(4) . . . . ?
C31 C32 C27 C28 -0.5(6) . . . . ?
C30 C31 C32 C27 -0.5(6) . . . . ?
C22 C21 C26 C27 -178.3(4) . . . . ?
C22 C21 C26 C25 0.4(6) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C22 C23 C33 C36A 45.7(10) . . . . ?
C22 C23 C33 C34A -72.2(10) . . . . ?
C22 C23 C33 C35A 165.9(9) . . . . ?
C22 C23 C33 C35B 105.9(8) . . . . ?
C22 C23 C33 C34B -132.6(7) . . . . ?
C22 C23 C33 C36B -13.7(9) . . . . ?
C32 C31 C30 C37 -175.3(4) . . . . ?
C32 C31 C30 C29 1.0(6) . . . . ?
C32 C27 C26 C21 46.3(7) . . . . ?
C32 C27 C26 C25 -132.4(5) . . . . ?
C32 C27 C28 C29 1.1(7) . . . . ?
C1 P1 C41 C42 -10.7(3) . . . . ?
C1 P1 C41 C46 170.1(3) . . . . ?
C1 P1 C21 C22 93.4(3) . . . . ?
C1 P1 C21 C26 -84.0(4) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C13 179.5(4) . . . . ?
C1 C6 C7 C8 -112.9(5) . . . . ?
C1 C6 C7 C12 72.3(6) . . . . ?
C1 C6 C5 C4 -1.3(7) . . . . ?
C50 C49 C48 C47 -1.0(7) . . . . ?
C41 P1 C1 C2 89.1(3) . . . . ?
C41 P1 C1 C6 -93.4(3) . . . . ?
C41 P1 C21 C22 -16.4(3) . . . . ?
C41 P1 C21 C26 166.1(3) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C41 C42 C43 C53 178.3(4) . . . . ?
C41 C46 C45 C44 -0.4(7) . . . . ?
C42 C41 C46 C47 -179.5(4) . . . . ?
C42 C41 C46 C45 0.1(6) . . . . ?
C42 C43 C44 C45 -1.1(8) . . . . ?
C42 C43 C53 C56 170.3(6) . . . . ?
C42 C43 C53 C54 52.7(7) . . . . ?
C42 C43 C53 C55 -68.5(7) . . . . ?
C21 P1 C1 C2 -20.3(3) . . . . ?
C21 P1 C1 C6 157.2(3) . . . . ?
C21 P1 C41 C42 97.1(3) . . . . ?
C21 P1 C41 C46 -82.2(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C21 C22 C23 C33 178.8(4) . . . . ?
C21 C26 C25 C24 -0.4(8) . . . . ?
C23 C22 C21 P1 -177.4(3) . . . . ?
C23 C22 C21 C26 0.2(6) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C47 C46 C45 C44 179.2(5) . . . . ?
C47 C52 C51 C50 -0.6(7) . . . . ?
C17 C10 C11 C12 -176.8(4) . . . . ?
C17 C10 C9 C8 176.8(4) . . . . ?
C4 C3 C13 C16A -43.8(9) . . . . ?
C4 C3 C13 C14A -177.8(8) . . . . ?
C4 C3 C13 C15A 69.1(7) . . . . ?
C4 C3 C13 C15B -19.4(12) . . . . ?
C4 C3 C13 C16B -127.7(8) . . . . ?
C4 C3 C13 C14B 117.3(11) . . . . ?
C46 C41 C42 C43 -0.3(6) . . . . ?
C46 C47 C52 C51 174.9(4) . . . . ?
C46 C47 C48 C49 -174.5(4) . . . . ?
C46 C45 C44 C43 1.0(9) . . . . ?
C27 C26 C25 C24 178.5(5) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C57 C50 C49 C48 -179.9(4) . . . . ?
C57 C50 C51 C52 -179.2(4) . . . . ?
C11 C10 C17 C20 -121.3(5) . . . . ?
C11 C10 C17 C18 120.4(5) . . . . ?
C11 C10 C17 C19 0.0(6) . . . . ?
C11 C10 C9 C8 -2.7(7) . . . . ?
C11 C12 C7 C8 -1.9(7) . . . . ?
C11 C12 C7 C6 172.9(4) . . . . ?
C49 C50 C57 C60 113.1(6) . . . . ?
C49 C50 C57 C59 -128.0(6) . . . . ?
C49 C50 C57 C58 -6.4(7) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C26 C27 C28 C29 -172.9(5) . . . . ?
C9 C10 C17 C20 59.2(5) . . . . ?
C9 C10 C17 C18 -59.1(6) . . . . ?
C9 C10 C17 C19 -179.5(4) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C9 C8 C7 C6 -173.2(4) . . . . ?
C9 C8 C7 C12 2.0(7) . . . . ?
C52 C47 C46 C41 47.9(6) . . . . ?
C52 C47 C46 C45 -131.7(5) . . . . ?
C52 C47 C48 C49 0.6(6) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C7 C6 C5 C4 179.5(4) . . . . ?
C7 C12 C11 C10 -0.5(7) . . . . ?
C48 C47 C46 C41 -137.5(4) . . . . ?
C48 C47 C46 C45 42.9(6) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C51 C50 C57 C60 -67.5(7) . . . . ?
C51 C50 C57 C59 51.4(7) . . . . ?
C51 C50 C57 C58 173.0(6) . . . . ?
C51 C50 C49 C48 0.6(7) . . . . ?
C5 C6 C7 C8 66.2(5) . . . . ?
C5 C6 C7 C12 -108.6(5) . . . . ?
C44 C43 C53 C56 -12.3(8) . . . . ?
C44 C43 C53 C54 -130.0(7) . . . . ?
C44 C43 C53 C55 108.8(7) . . . . ?
C28 C27 C26 C21 -140.2(5) . . . . ?
C28 C27 C26 C25 41.1(6) . . . . ?
C24 C23 C33 C36A -134.7(9) . . . . ?
C24 C23 C33 C34A 107.4(10) . . . . ?
C24 C23 C33 C35A -14.4(10) . . . . ?
C24 C23 C33 C35B -74.4(9) . . . . ?
C24 C23 C33 C34B 47.1(9) . . . . ?
C24 C23 C33 C36B 165.9(8) . . . . ?
C37 C30 C29 C28 176.0(5) . . . . ?
C64 N1 C61 C62 -164.8(4) . . . . ?
C64 N1 C61 C63 -42.2(6) . . . . ?
C29 C30 C37 C39 50.3(6) . . . . ?
C29 C30 C37 C40 171.1(5) . . . . ?
C29 C30 C37 C38 -68.9(6) . . . . ?
C61 N1 C64 C65 159.7(4) . . . . ?
C61 N1 C64 C66 -76.5(5) . . . . ?
C53 C43 C44 C45 -178.5(5) . . . . ?
C33 C23 C24 C25 -178.8(5) . . . . ?
C13 C3 C4 C5 -178.7(5) . . . . ?
