#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:26:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560030.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_1560030
loop_
_publ_author_name
'Litle, Elishua D.'
'Wilkins, Lewis C.'
'Gabbaï, François P.'
_publ_section_title
;
 Ligand-enforced intimacy between a gold cation and a carbenium ion:
 impact on stability and reactivity
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D0SC05777K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C35 H30 Au O P S, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C36 H32 Au B2 Cl2 F8 O P S'
_chemical_formula_weight         985.13
_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     dual
_audit_creation_date             2020-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.359(3)
_cell_angle_beta                 93.578(3)
_cell_angle_gamma                101.894(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0106(7)
_cell_length_b                   12.2124(12)
_cell_length_c                   19.0728(18)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.18
_cell_volume                     1792.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.873
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.428
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1059 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.7122. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.709
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.369
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.142
_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     469
_refine_ls_number_reflns         10490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0341
_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)+(0.0121P)²+3.9772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8821
_reflns_number_total             10490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05777k2.cif
_cod_data_source_block           eli77_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560018--1560030.cif.'
_cod_database_code               1560030
_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.
;
_shelx_estimated_absorpt_t_max   0.292
_shelx_estimated_absorpt_t_min   0.145
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_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 -0.14112(2) 0.21052(2) 0.27004(2) 0.01859(4) Uani 1 1 d . . . . .
S1 S -0.36322(11) 0.08532(7) 0.30822(5) 0.02127(18) Uani 1 1 d . . . . .
P1 P 0.05100(11) 0.34013(7) 0.22625(5) 0.01610(17) Uani 1 1 d . . . . .
O1 O -0.1333(3) 0.6791(2) 0.38739(13) 0.0203(5) Uani 1 1 d . . . . .
C1 C -0.0565(4) 0.4028(3) 0.16014(18) 0.0167(6) Uani 1 1 d . . . . .
C2 C -0.1190(4) 0.5027(3) 0.17557(18) 0.0163(6) Uani 1 1 d . . . . .
C3 C -0.1907(4) 0.5452(3) 0.11999(19) 0.0202(7) Uani 1 1 d . . . . .
H3 H -0.2287 0.6143 0.1301 0.024 Uiso 1 1 calc R . . . .
C4 C -0.2071(4) 0.4875(3) 0.05016(19) 0.0223(7) Uani 1 1 d . . . . .
H4 H -0.2559 0.5171 0.0127 0.027 Uiso 1 1 calc R . . . .
C5 C -0.1521(4) 0.3867(3) 0.03518(19) 0.0213(7) Uani 1 1 d . . . . .
H5 H -0.1659 0.3461 -0.0125 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0772(4) 0.3452(3) 0.08941(18) 0.0192(7) Uani 1 1 d . . . . .
H6 H -0.0390 0.2762 0.0785 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2110(4) 0.2811(3) 0.17874(18) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.3049(4) 0.3386(3) 0.13098(18) 0.0204(7) Uani 1 1 d . . . . .
H8 H 0.2850 0.4097 0.1227 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4266(4) 0.2915(3) 0.09580(19) 0.0221(7) Uani 1 1 d . . . . .
H9 H 0.4893 0.3299 0.0630 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4568(5) 0.1882(3) 0.1085(2) 0.0259(8) Uani 1 1 d . . . . .
H10 H 0.5415 0.1566 0.0849 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3640(5) 0.1312(3) 0.1555(2) 0.0259(8) Uani 1 1 d . . . . .
H11 H 0.3851 0.0604 0.1639 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2401(4) 0.1768(3) 0.19052(18) 0.0206(7) Uani 1 1 d . . . . .
H12 H 0.1755 0.1370 0.2223 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1644(4) 0.4577(3) 0.29491(18) 0.0174(7) Uani 1 1 d . . . . .
C14 C 0.2931(4) 0.5425(3) 0.27807(18) 0.0190(7) Uani 1 1 d . . . . .
H14 H 0.3264 0.5370 0.2309 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3724(4) 0.6349(3) 0.3302(2) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.4601 0.6926 0.3187 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3233(5) 0.6428(3) 0.39907(19) 0.0233(7) Uani 1 1 d . . . . .
H16 H 0.3759 0.7067 0.4346 0.028 Uiso 1 1 calc R . . . .
C17 C 0.1974(5) 0.5575(3) 0.41595(19) 0.0231(7) Uani 1 1 d . . . . .
H17 H 0.1648 0.5628 0.4632 0.028 Uiso 1 1 calc R . . . .
C18 C 0.1188(4) 0.4646(3) 0.36440(18) 0.0193(7) Uani 1 1 d . . . . .
H18 H 0.0340 0.4058 0.3764 0.023 Uiso 1 1 calc R . . . .
C19 C -0.1234(4) 0.5644(3) 0.24865(18) 0.0160(6) Uani 1 1 d . . . . .
C20 C -0.0271(4) 0.6768(3) 0.27222(18) 0.0176(7) Uani 1 1 d . . . . .
C21 C -0.0354(4) 0.7317(3) 0.34218(18) 0.0178(7) Uani 1 1 d . . . . .
C22 C 0.0558(4) 0.8423(3) 0.3696(2) 0.0223(7) Uani 1 1 d . . . . .
H22 H 0.0484 0.8772 0.4173 0.027 Uiso 1 1 calc R . . . .
C23 C 0.1560(5) 0.8987(3) 0.3257(2) 0.0243(8) Uani 1 1 d . . . . .
H23 H 0.2158 0.9751 0.3425 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1724(5) 0.8456(3) 0.2558(2) 0.0242(8) Uani 1 1 d . . . . .
H24 H 0.2459 0.8859 0.2268 0.029 Uiso 1 1 calc R . . . .
C25 C 0.0845(4) 0.7377(3) 0.2294(2) 0.0210(7) Uani 1 1 d . . . . .
H25 H 0.0972 0.7027 0.1823 0.025 Uiso 1 1 calc R . . . .
C26 C -0.2341(4) 0.5145(3) 0.29529(18) 0.0168(6) Uani 1 1 d . . . . .
C27 C -0.2301(4) 0.5733(3) 0.36569(19) 0.0184(7) Uani 1 1 d . . . . .
C28 C -0.3249(4) 0.5256(3) 0.41645(19) 0.0212(7) Uani 1 1 d . . . . .
H28 H -0.3155 0.5652 0.4642 0.025 Uiso 1 1 calc R . . . .
C29 C -0.4311(4) 0.4213(3) 0.39609(19) 0.0212(7) Uani 1 1 d . . . . .
H29 H -0.4954 0.3875 0.4302 0.025 Uiso 1 1 calc R . . . .
C30 C -0.4474(4) 0.3626(3) 0.32519(19) 0.0196(7) Uani 1 1 d . . . . .
H30 H -0.5263 0.2915 0.3115 0.023 Uiso 1 1 calc R . . . .
C31 C -0.3501(4) 0.4075(3) 0.27569(18) 0.0176(7) Uani 1 1 d . . . . .
H31 H -0.3605 0.3667 0.2282 0.021 Uiso 1 1 calc R . . . .
C32 C -0.3627(5) 0.1319(3) 0.4051(2) 0.0252(8) Uani 1 1 d . . . . .
H32A H -0.2819 0.2063 0.4214 0.030 Uiso 1 1 calc R . . . .
H32B H -0.4787 0.1394 0.4172 0.030 Uiso 1 1 calc R . . . .
C33 C -0.3061(5) 0.0402(3) 0.4399(2) 0.0257(8) Uani 1 1 d . . . . .
H33A H -0.1802 0.0595 0.4515 0.031 Uiso 1 1 calc R . . . .
H33B H -0.3605 0.0342 0.4848 0.031 Uiso 1 1 calc R . . . .
C34 C -0.3599(5) -0.0717(3) 0.3879(2) 0.0274(8) Uani 1 1 d . . . . .
H34A H -0.4860 -0.0992 0.3835 0.033 Uiso 1 1 calc R . . . .
H34B H -0.3058 -0.1302 0.4044 0.033 Uiso 1 1 calc R . . . .
C35 C -0.3001(5) -0.0481(3) 0.3166(2) 0.0298(9) Uani 1 1 d . . . . .
H35A H -0.3574 -0.1100 0.2770 0.036 Uiso 1 1 calc R . . . .
H35B H -0.1743 -0.0393 0.3170 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl 0.80971(16) 1.02125(11) 0.11767(8) 0.0542(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02881(18) 0.86959(10) 0.06531(7) 0.0505(3) Uani 1 1 d . . . . .
C36 C 0.8304(6) 0.9070(4) 0.0515(3) 0.0434(11) Uani 1 1 d . . . . .
H36A H 0.7366 0.8405 0.0524 0.052 Uiso 1 1 calc R . . . .
H36B H 0.8198 0.9288 0.0039 0.052 Uiso 1 1 calc R . . . .
F3 F 0.5536(3) 0.6896(2) 0.07140(12) 0.0328(5) Uani 1 1 d . . . . .
F2 F 0.4007(4) 0.8069(2) 0.12814(16) 0.0508(8) Uani 1 1 d . . . . .
F1 F 0.5588(3) 0.7153(2) 0.19223(12) 0.0386(6) Uani 1 1 d . . . . .
F4 F 0.3171(3) 0.61685(19) 0.12279(12) 0.0314(5) Uani 1 1 d . . . . .
B1 B 0.4577(6) 0.7075(4) 0.1286(2) 0.0269(9) Uani 1 1 d . . . . .
F6 F -0.0527(3) 0.74303(18) 0.55071(12) 0.0293(5) Uani 1 1 d . . . . .
F7 F -0.1223(3) 0.91224(17) 0.54392(12) 0.0287(5) Uani 1 1 d . . . . .
F8 F -0.2107(3) 0.8186(2) 0.63353(12) 0.0333(5) Uani 1 1 d . . . . .
F5 F -0.3294(3) 0.75082(19) 0.51980(12) 0.0286(5) Uani 1 1 d . . . . .
B2 B -0.1774(5) 0.8062(3) 0.5619(2) 0.0207(8) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 173.30(3) . . ?
C32 S1 Au1 107.26(12) . . ?
C35 S1 Au1 110.53(13) . . ?
C35 S1 C32 94.64(18) . . ?
C1 P1 Au1 110.83(11) . . ?
C7 P1 Au1 114.17(11) . . ?
C7 P1 C1 104.34(15) . . ?
C7 P1 C13 107.44(15) . . ?
C13 P1 Au1 112.89(11) . . ?
C13 P1 C1 106.55(15) . . ?
C27 O1 C21 120.7(3) . . ?
C2 C1 P1 125.0(3) . . ?
C6 C1 P1 116.5(3) . . ?
C6 C1 C2 118.6(3) . . ?
C1 C2 C19 124.1(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C19 116.2(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 P1 121.3(3) . . ?
C12 C7 P1 118.8(3) . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 120.6(3) . . ?
C18 C13 P1 119.5(3) . . ?
C18 C13 C14 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C2 121.5(3) . . ?
C20 C19 C26 118.2(3) . . ?
C26 C19 C2 120.2(3) . . ?
C19 C20 C25 123.5(3) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 C25 117.2(3) . . ?
O1 C21 C20 121.3(3) . . ?
O1 C21 C22 115.8(3) . . ?
C22 C21 C20 122.9(3) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C19 C26 C31 123.8(3) . . ?
C27 C26 C19 119.0(3) . . ?
C27 C26 C31 117.3(3) . . ?
O1 C27 C26 121.3(3) . . ?
O1 C27 C28 116.4(3) . . ?
C28 C27 C26 122.3(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
S1 C32 H32A 110.6 . . ?
S1 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C33 C32 S1 105.8(2) . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 C32 108.1(3) . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
C33 C34 C35 106.3(3) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
S1 C35 H35A 111.1 . . ?
S1 C35 H35B 111.1 . . ?
C34 C35 S1 103.4(3) . . ?
C34 C35 H35A 111.1 . . ?
C34 C35 H35B 111.1 . . ?
H35A C35 H35B 109.1 . . ?
Cl1 C36 H36A 109.4 . . ?
Cl1 C36 H36B 109.4 . . ?
Cl2 C36 Cl1 111.4(3) . . ?
Cl2 C36 H36A 109.4 . . ?
Cl2 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
F3 B1 F1 109.5(3) . . ?
F3 B1 F4 109.7(3) . . ?
F2 B1 F3 109.3(3) . . ?
F2 B1 F1 110.1(4) . . ?
F2 B1 F4 109.3(3) . . ?
F4 B1 F1 109.0(3) . . ?
F6 B2 F8 109.9(3) . . ?
F6 B2 F5 110.2(3) . . ?
F7 B2 F6 109.8(3) . . ?
F7 B2 F8 109.8(3) . . ?
F7 B2 F5 108.8(3) . . ?
F5 B2 F8 108.4(3) . . ?
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 S1 2.3315(9) . ?
Au1 P1 2.2710(9) . ?
S1 C32 1.842(4) . ?
S1 C35 1.830(4) . ?
P1 C1 1.835(3) . ?
P1 C7 1.816(3) . ?
P1 C13 1.818(4) . ?
O1 C21 1.352(4) . ?
O1 C27 1.348(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.399(5) . ?
C2 C3 1.397(5) . ?
C2 C19 1.479(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 C12 1.392(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(5) . ?
C19 C26 1.415(4) . ?
C20 C21 1.405(5) . ?
C20 C25 1.427(5) . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(5) . ?
C26 C31 1.417(5) . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.359(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(5) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Cl1 C36 1.764(5) . ?
Cl2 C36 1.758(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
F3 B1 1.387(5) . ?
F2 B1 1.383(5) . ?
F1 B1 1.395(5) . ?
F4 B1 1.392(5) . ?
F6 B2 1.389(4) . ?
F7 B2 1.385(4) . ?
F8 B2 1.398(5) . ?
F5 B2 1.395(5) . ?
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 S1 C32 C33 -111.4(2) . . . . ?
Au1 S1 C35 C34 135.0(2) . . . . ?
Au1 P1 C1 C2 91.8(3) . . . . ?
Au1 P1 C1 C6 -87.9(3) . . . . ?
Au1 P1 C7 C8 160.6(2) . . . . ?
Au1 P1 C7 C12 -19.5(3) . . . . ?
Au1 P1 C13 C14 177.0(2) . . . . ?
Au1 P1 C13 C18 -4.9(3) . . . . ?
S1 C32 C33 C34 -28.5(3) . . . . ?
P1 C1 C2 C3 176.7(2) . . . . ?
P1 C1 C2 C19 -6.9(5) . . . . ?
P1 C1 C6 C5 -178.2(3) . . . . ?
P1 C7 C8 C9 179.7(3) . . . . ?
P1 C7 C12 C11 -179.0(3) . . . . ?
P1 C13 C14 C15 176.6(3) . . . . ?
P1 C13 C18 C17 -176.1(3) . . . . ?
O1 C21 C22 C23 -179.8(3) . . . . ?
O1 C27 C28 C29 176.7(3) . . . . ?
C1 P1 C7 C8 39.5(3) . . . . ?
C1 P1 C7 C12 -140.6(3) . . . . ?
C1 P1 C13 C14 -61.2(3) . . . . ?
C1 P1 C13 C18 117.0(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C19 C20 116.7(4) . . . . ?
C1 C2 C19 C26 -67.6(4) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C19 C20 C21 -179.9(3) . . . . ?
C2 C19 C20 C25 -2.1(5) . . . . ?
C2 C19 C26 C27 177.2(3) . . . . ?
C2 C19 C26 C31 -2.4(5) . . . . ?
C3 C2 C19 C20 -66.8(4) . . . . ?
C3 C2 C19 C26 108.8(4) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C6 C1 C2 C3 -3.6(5) . . . . ?
C6 C1 C2 C19 172.8(3) . . . . ?
C7 P1 C1 C2 -144.9(3) . . . . ?
C7 P1 C1 C6 35.4(3) . . . . ?
C7 P1 C13 C14 50.2(3) . . . . ?
C7 P1 C13 C18 -131.6(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
C13 P1 C1 C2 -31.4(3) . . . . ?
C13 P1 C1 C6 148.9(3) . . . . ?
C13 P1 C7 C8 -73.4(3) . . . . ?
C13 P1 C7 C12 106.5(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C18 C17 2.1(5) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 -1.0(5) . . . . ?
C18 C13 C14 C15 -1.5(5) . . . . ?
C19 C2 C3 C4 -174.1(3) . . . . ?
C19 C20 C21 O1 0.1(5) . . . . ?
C19 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C25 C24 179.9(3) . . . . ?
C19 C26 C27 O1 5.3(5) . . . . ?
C19 C26 C27 C28 -174.6(3) . . . . ?
C19 C26 C31 C30 176.9(3) . . . . ?
C20 C19 C26 C27 -7.0(5) . . . . ?
C20 C19 C26 C31 173.4(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 O1 C27 C26 -0.7(5) . . . . ?
C21 O1 C27 C28 179.2(3) . . . . ?
C21 C20 C25 C24 -2.3(5) . . . . ?
C21 C22 C23 C24 -2.4(5) . . . . ?
C22 C23 C24 C25 2.0(6) . . . . ?
C23 C24 C25 C20 0.4(5) . . . . ?
C25 C20 C21 O1 -177.8(3) . . . . ?
C25 C20 C21 C22 1.9(5) . . . . ?
C26 C19 C20 C21 4.4(5) . . . . ?
C26 C19 C20 C25 -177.8(3) . . . . ?
C26 C27 C28 C29 -3.4(5) . . . . ?
C27 O1 C21 C20 -2.0(5) . . . . ?
C27 O1 C21 C22 178.2(3) . . . . ?
C27 C26 C31 C30 -2.8(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 2.9(5) . . . . ?
C29 C30 C31 C26 -1.1(5) . . . . ?
C31 C26 C27 O1 -175.0(3) . . . . ?
C31 C26 C27 C28 5.1(5) . . . . ?
C32 S1 C35 C34 24.6(3) . . . . ?
C32 C33 C34 C35 48.9(4) . . . . ?
C33 C34 C35 S1 -44.9(3) . . . . ?
C35 S1 C32 C33 1.8(3) . . . . ?
