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#$Date: 2024-11-29 17:16:05 +0200 (Fri, 29 Nov 2024) $
#$Revision: 296166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125731.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_4125731
loop_
_publ_author_name
'González-Fernández, Elisa'
'Nicholls, Leo D. M.'
'Schaaf, Lukas D.'
'Farès, Christophe'
'Lehmann, Christian W.'
'Alcarazo, Manuel'
_publ_section_title
;
 Enantioselective Synthesis of [6]Carbohelicenes.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1428
_journal_page_last               1431
_journal_paper_doi               10.1021/jacs.6b12443
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_compound_source        dichloromethane
_chemical_formula_moiety         'C52.50 H55.50 Au Cl4 F6 N2 O4 P Sb'
_chemical_formula_sum            'C52.5 H55.5 Au Cl4 F6 N2 O4 P Sb'
_chemical_formula_weight         1383.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                GON-GC-378-01
_audit_creation_date             2015-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.420(3)
_cell_length_b                   10.5690(15)
_cell_length_c                   22.221(3)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.1867
_cell_measurement_theta_min      2.5692
_cell_volume                     5497.4(13)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.205
_diffrn_reflns_theta_min         2.781
_diffrn_source                   1\mS
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.87791
_exptl_absorpt_correction_T_min  0.65419
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             2734
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Flack x determined using 8744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0083(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         20974
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0306
_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)+(0.0412P)²+11.5148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                19613
_reflns_number_total             20974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b12443_si_003.cif
_cod_data_source_block           9222sadabs
_cod_original_sg_symbol_Hall     'c 2y'
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C52.50 H55.50 Au Cl4 F6 N2 O4 P Sb'
_cod_database_code               4125731
_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   0.844
_shelx_estimated_absorpt_t_min   0.540
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl4A(0.25) Cl4B(0.25) C98(0.25) H98A(0.25) H98B(0.25) Cl5A(0.25)
 Cl5B(0.25) C99(0.25) H99A(0.25) H99B(0.25) H99C(0.25) H99D(0.25)
3.a Ternary CH refined with riding coordinates:
 C23(H23), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C99(H99C,H99D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.63747(2) 0.09639(2) 0.28212(2) 0.01208(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62947(6) -0.11183(11) 0.30703(7) 0.0250(2) Uani 1 1 d . . . . .
P1 P 0.64218(5) 0.29942(10) 0.26104(5) 0.00939(18) Uani 1 1 d . . . . .
O1 O 0.58607(13) 0.3791(3) 0.27247(13) 0.0105(5) Uani 1 1 d . . . . .
O2 O 0.69257(13) 0.3807(3) 0.29118(13) 0.0116(5) Uani 1 1 d . . . . .
O3 O 0.65391(14) 0.4983(3) 0.43921(14) 0.0138(6) Uani 1 1 d . . . . .
O4 O 0.56200(14) 0.3511(3) 0.43379(14) 0.0150(6) Uani 1 1 d . . . . .
N1 N 0.69757(16) 0.2789(4) 0.15244(16) 0.0122(6) Uani 1 1 d . . . . .
N2 N 0.62940(16) 0.4159(4) 0.14319(16) 0.0126(6) Uani 1 1 d . . . . .
C1 C 0.65566(18) 0.3367(4) 0.18241(18) 0.0112(7) Uani 1 1 d . . . . .
C2 C 0.6979(2) 0.3203(5) 0.0940(2) 0.0175(8) Uani 1 1 d . . . . .
H2 H 0.7230 0.2941 0.0637 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6548(2) 0.4065(5) 0.0884(2) 0.0180(9) Uani 1 1 d . . . . .
H3 H 0.6442 0.4522 0.0529 0.022 Uiso 1 1 calc R . . . .
C4 C 0.73869(18) 0.1871(4) 0.17630(19) 0.0116(7) Uani 1 1 d . . . . .
C5 C 0.7900(2) 0.2329(5) 0.2027(2) 0.0144(8) Uani 1 1 d . . . . .
C6 C 0.8291(2) 0.1427(5) 0.2222(2) 0.0175(9) Uani 1 1 d . . . . .
H6 H 0.8638 0.1697 0.2414 0.021 Uiso 1 1 calc R . . . .
C7 C 0.8194(2) 0.0126(5) 0.2148(2) 0.0179(9) Uani 1 1 d . . . . .
C8 C 0.7685(2) -0.0264(4) 0.1873(2) 0.0165(8) Uani 1 1 d . . . . .
H8 H 0.7613 -0.1143 0.1826 0.020 Uiso 1 1 calc R . . . .
C9 C 0.7275(2) 0.0602(4) 0.1663(2) 0.0138(8) Uani 1 1 d . . . . .
C10 C 0.8031(2) 0.3716(5) 0.2092(2) 0.0209(9) Uani 1 1 d . . . . .
H10A H 0.7721 0.4212 0.1903 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.8390 0.3908 0.1895 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.8069 0.3934 0.2520 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.8648(2) -0.0805(6) 0.2340(2) 0.0255(11) Uani 1 1 d . . . . .
H11A H 0.8908 -0.0938 0.2010 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.8470 -0.1611 0.2445 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.8863 -0.0473 0.2692 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.6741(2) 0.0157(5) 0.1328(2) 0.0209(9) Uani 1 1 d . . . . .
H12A H 0.6406 0.0546 0.1504 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.6713 -0.0766 0.1358 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.6759 0.0401 0.0903 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.58404(19) 0.5074(4) 0.15227(19) 0.0132(7) Uani 1 1 d . . . . .
C14 C 0.6000(2) 0.6286(4) 0.1701(2) 0.0147(8) Uani 1 1 d . . . . .
C15 C 0.5563(2) 0.7189(5) 0.1716(2) 0.0189(9) Uani 1 1 d . . . . .
H15 H 0.5652 0.8026 0.1843 0.023 Uiso 1 1 calc R . . . .
C16 C 0.5000(2) 0.6890(5) 0.1551(2) 0.0216(10) Uani 1 1 d . . . . .
C17 C 0.4871(2) 0.5664(5) 0.1375(2) 0.0217(10) Uani 1 1 d . . . . .
H17 H 0.4485 0.5458 0.1271 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5283(2) 0.4723(5) 0.1345(2) 0.0177(9) Uani 1 1 d . . . . .
C19 C 0.6613(2) 0.6622(5) 0.1838(2) 0.0221(9) Uani 1 1 d . . . . .
H19A H 0.6797 0.5933 0.2066 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.6631 0.7401 0.2077 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.6810 0.6751 0.1461 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.4549(3) 0.7892(6) 0.1555(3) 0.0336(13) Uani 1 1 d . . . . .
H20A H 0.4544 0.8284 0.1954 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.4175 0.7510 0.1460 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.4631 0.8537 0.1253 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.5152(3) 0.3430(6) 0.1103(3) 0.0278(11) Uani 1 1 d . . . . .
H21A H 0.5271 0.3374 0.0686 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.4740 0.3272 0.1118 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.5358 0.2797 0.1348 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.70154(17) 0.4001(4) 0.35732(18) 0.0103(7) Uani 1 1 d . . . . .
C23 C 0.64349(17) 0.4471(4) 0.38089(18) 0.0109(7) Uani 1 1 d . . . . .
H23 H 0.6294 0.5170 0.3539 0.013 Uiso 1 1 calc R . . . .
C24 C 0.59591(17) 0.3428(4) 0.38203(18) 0.0105(7) Uani 1 1 d . . . . .
H24 H 0.6144 0.2576 0.3811 0.013 Uiso 1 1 calc R . . . .
C25 C 0.55263(17) 0.3544(4) 0.32728(18) 0.0102(7) Uani 1 1 d . . . . .
C26 C 0.6204(2) 0.6095(6) 0.4491(2) 0.0217(10) Uani 1 1 d . . . . .
H26A H 0.6309 0.6755 0.4205 0.033 Uiso 1 1 calc GR . . . .
H26B H 0.6275 0.6399 0.4903 0.033 Uiso 1 1 calc GR . . . .
H26C H 0.5797 0.5891 0.4432 0.033 Uiso 1 1 calc GR . . . .
C27 C 0.5822(2) 0.2842(5) 0.4858(2) 0.0165(8) Uani 1 1 d . . . . .
H27A H 0.5971 0.2016 0.4738 0.025 Uiso 1 1 calc GR . . . .
H27B H 0.5508 0.2719 0.5132 0.025 Uiso 1 1 calc GR . . . .
H27C H 0.6127 0.3329 0.5062 0.025 Uiso 1 1 calc GR . . . .
C28 C 0.74546(18) 0.5076(4) 0.36085(19) 0.0114(7) Uani 1 1 d . . . . .
C29 C 0.7312(2) 0.6256(4) 0.3372(2) 0.0186(9) Uani 1 1 d . . . . .
H29 H 0.6944 0.6384 0.3190 0.022 Uiso 1 1 calc R . . . .
C30 C 0.7700(2) 0.7253(5) 0.3398(3) 0.0253(10) Uani 1 1 d . . . . .
H30 H 0.7596 0.8056 0.3236 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8235(2) 0.7076(5) 0.3657(3) 0.0244(10) Uani 1 1 d . . . . .
H31 H 0.8502 0.7753 0.3671 0.029 Uiso 1 1 calc R . . . .
C32 C 0.83835(18) 0.5909(7) 0.3899(2) 0.0223(8) Uani 1 1 d . . . . .
H32 H 0.8751 0.5789 0.4085 0.027 Uiso 1 1 calc R . . . .
C33 C 0.7997(2) 0.4917(5) 0.3870(2) 0.0166(8) Uani 1 1 d . . . . .
H33 H 0.8104 0.4116 0.4031 0.020 Uiso 1 1 calc R . . . .
C34 C 0.72473(18) 0.2785(4) 0.38564(18) 0.0116(7) Uani 1 1 d . . . . .
C35 C 0.7221(2) 0.2590(5) 0.4477(2) 0.0167(8) Uani 1 1 d . . . . .
H35 H 0.7046 0.3205 0.4722 0.020 Uiso 1 1 calc R . . . .
C36 C 0.7452(2) 0.1493(6) 0.4736(2) 0.0230(10) Uani 1 1 d . . . . .
H36 H 0.7435 0.1363 0.5158 0.028 Uiso 1 1 calc R . . . .
C37 C 0.7707(2) 0.0585(5) 0.4376(2) 0.0227(10) Uani 1 1 d . . . . .
H37 H 0.7856 -0.0171 0.4551 0.027 Uiso 1 1 calc R . . . .
C38 C 0.7743(2) 0.0789(4) 0.3764(2) 0.0171(9) Uani 1 1 d . . . . .
H38 H 0.7920 0.0176 0.3519 0.021 Uiso 1 1 calc R . . . .
C39 C 0.75196(18) 0.1892(4) 0.3507(2) 0.0135(7) Uani 1 1 d . . . . .
H39 H 0.7554 0.2036 0.3087 0.016 Uiso 1 1 calc R . . . .
C40 C 0.51696(18) 0.2365(4) 0.31576(19) 0.0122(7) Uani 1 1 d . . . . .
C41 C 0.4834(2) 0.2320(5) 0.2629(2) 0.0175(8) Uani 1 1 d . . . . .
H41 H 0.4836 0.3016 0.2359 0.021 Uiso 1 1 calc R . . . .
C42 C 0.4497(2) 0.1270(4) 0.2491(2) 0.0221(10) Uani 1 1 d . . . . .
H42 H 0.4278 0.1241 0.2124 0.026 Uiso 1 1 calc R . . . .
C43 C 0.4482(2) 0.0261(5) 0.2893(3) 0.0225(9) Uani 1 1 d . . . . .
H43 H 0.4246 -0.0452 0.2805 0.027 Uiso 1 1 calc R . . . .
C44 C 0.4810(2) 0.0301(5) 0.3421(2) 0.0216(9) Uani 1 1 d . . . . .
H44 H 0.4805 -0.0390 0.3695 0.026 Uiso 1 1 calc R . . . .
C45 C 0.5151(2) 0.1356(4) 0.3554(2) 0.0162(8) Uani 1 1 d . . . . .
H45 H 0.5372 0.1382 0.3920 0.019 Uiso 1 1 calc R . . . .
C46 C 0.51466(18) 0.4707(4) 0.33423(19) 0.0115(7) Uani 1 1 d . . . . .
C47 C 0.46649(19) 0.4616(4) 0.3698(2) 0.0142(7) Uani 1 1 d . . . . .
H47 H 0.4570 0.3827 0.3874 0.017 Uiso 1 1 calc R . . . .
C48 C 0.4326(2) 0.5663(4) 0.3795(2) 0.0171(9) Uani 1 1 d . . . . .
H48 H 0.4003 0.5589 0.4041 0.021 Uiso 1 1 calc R . . . .
C49 C 0.4454(2) 0.6817(5) 0.3538(2) 0.0181(9) Uani 1 1 d . . . . .
H49 H 0.4220 0.7533 0.3604 0.022 Uiso 1 1 calc R . . . .
C50 C 0.4930(2) 0.6919(5) 0.3181(2) 0.0188(9) Uani 1 1 d . . . . .
H50 H 0.5022 0.7708 0.3004 0.023 Uiso 1 1 calc R . . . .
C51 C 0.52720(18) 0.5856(5) 0.30848(19) 0.0149(8) Uani 1 1 d . . . . .
H51 H 0.5595 0.5928 0.2839 0.018 Uiso 1 1 calc R . . . .
Sb1 Sb 0.67113(2) 0.16004(3) 0.92100(2) 0.02142(7) Uani 1 1 d . . . . .
F1 F 0.6423(2) 0.1604(6) 0.99836(18) 0.0602(14) Uani 1 1 d . . . . .
F2 F 0.6309(2) 0.3091(5) 0.9043(2) 0.0504(12) Uani 1 1 d . . . . .
F3 F 0.69894(18) 0.1624(4) 0.84317(18) 0.0404(9) Uani 1 1 d . . . . .
F4 F 0.7108(3) 0.0121(5) 0.9374(3) 0.080(2) Uani 1 1 d . . . . .
F5 F 0.73347(19) 0.2558(5) 0.9490(2) 0.0525(12) Uani 1 1 d . . . . .
F6 F 0.6088(2) 0.0649(5) 0.89357(18) 0.0611(17) Uani 1 1 d . . . . .
Cl2 Cl 0.42481(9) 0.6843(3) -0.01339(8) 0.0549(6) Uani 1 1 d . . . . .
Cl3 Cl 0.32651(7) 0.62396(18) 0.05572(7) 0.0407(4) Uani 1 1 d . . . . .
C97 C 0.3592(3) 0.7432(8) 0.0140(3) 0.0407(15) Uani 1 1 d . . . . .
H97A H 0.3666 0.8182 0.0398 0.049 Uiso 1 1 calc R . . . .
H97B H 0.3336 0.7690 -0.0202 0.049 Uiso 1 1 calc R . . . .
Cl4A Cl 0.4665(2) -0.0117(5) 0.9515(2) 0.0178(9) Uiso 0.25 1 d . . . A 1
Cl4B Cl 0.46644(19) 0.0143(5) 0.9338(2) 0.0157(8) Uiso 0.25 1 d . . . A 2
C98 C 0.5000 0.0893(16) 1.0000 0.017(2) Uiso 0.5 2 d S T P . .
H98A H 0.4723 0.1435 1.0207 0.020 Uiso 0.25 1 calc R . . A 1
H98B H 0.5277 0.1435 0.9793 0.020 Uiso 0.25 1 calc R . . A 1
Cl5A Cl 0.5564(3) 0.9013(5) 0.4916(3) 0.0150(13) Uiso 0.25 1 d . . . B 2
Cl5B Cl 0.5670(3) 0.9024(6) 0.4980(3) 0.0153(13) Uiso 0.25 1 d . . . B 1
C99 C 0.5000 0.8116(12) 0.5000 0.015(2) Uiso 0.5 2 d S T P . .
H99A H 0.5021 0.7560 0.5359 0.018 Uiso 0.25 1 calc R . . B 1
H99B H 0.4979 0.7560 0.4641 0.018 Uiso 0.25 1 calc R . . B 1
H99C H 0.4941 0.7567 0.4642 0.018 Uiso 0.25 1 calc R . . B 2
H99D H 0.5059 0.7567 0.5358 0.018 Uiso 0.25 1 calc R . . 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0300
-1.00 0.00 0.00 0.1000
0.00 -1.00 0.00 0.0700
0.00 1.00 0.00 0.0800
-1.00 1.00 0.00 0.0700
0.00 0.00 1.00 0.0150
0.00 0.00 -1.00 0.0250
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
P1 Au1 Cl1 177.39(5) . .
O1 P1 Au1 115.82(13) . .
O1 P1 O2 104.64(17) . .
O1 P1 C1 102.01(17) . .
O2 P1 Au1 118.62(12) . .
O2 P1 C1 97.89(18) . .
C1 P1 Au1 115.15(14) . .
C25 O1 P1 119.8(2) . .
C22 O2 P1 124.6(3) . .
C23 O3 C26 112.0(3) . .
C24 O4 C27 116.5(3) . .
C1 N1 C2 110.5(4) . .
C1 N1 C4 127.2(4) . .
C2 N1 C4 122.3(4) . .
C1 N2 C3 109.1(4) . .
C1 N2 C13 130.2(4) . .
C3 N2 C13 120.6(4) . .
N1 C1 P1 121.7(3) . .
N2 C1 P1 131.7(3) . .
N2 C1 N1 106.7(4) . .
C3 C2 N1 105.9(4) . .
C2 C3 N2 107.9(4) . .
C5 C4 N1 118.0(4) . .
C9 C4 N1 118.0(4) . .
C9 C4 C5 123.7(4) . .
C4 C5 C10 123.0(4) . .
C6 C5 C4 116.2(4) . .
C6 C5 C10 120.8(4) . .
C5 C6 C7 122.5(5) . .
C6 C7 C11 119.9(5) . .
C8 C7 C6 118.5(4) . .
C8 C7 C11 121.5(5) . .
C7 C8 C9 121.7(4) . .
C4 C9 C8 117.2(4) . .
C4 C9 C12 122.1(4) . .
C8 C9 C12 120.7(4) . .
C14 C13 N2 117.5(4) . .
C14 C13 C18 124.4(4) . .
C18 C13 N2 117.5(4) . .
C13 C14 C15 116.4(4) . .
C13 C14 C19 121.6(4) . .
C15 C14 C19 122.0(4) . .
C16 C15 C14 121.7(5) . .
C15 C16 C20 120.0(5) . .
C17 C16 C15 118.9(4) . .
C17 C16 C20 121.0(5) . .
C16 C17 C18 122.5(5) . .
C13 C18 C21 121.4(4) . .
C17 C18 C13 116.0(5) . .
C17 C18 C21 122.5(5) . .
O2 C22 C23 106.2(3) . .
O2 C22 C28 103.0(3) . .
O2 C22 C34 109.1(3) . .
C28 C22 C23 109.8(3) . .
C34 C22 C23 115.8(3) . .
C34 C22 C28 112.0(3) . .
O3 C23 C22 107.7(3) . .
O3 C23 C24 110.8(3) . .
C22 C23 C24 114.2(3) . .
O4 C24 C23 112.7(3) . .
O4 C24 C25 105.0(3) . .
C25 C24 C23 112.1(3) . .
O1 C25 C24 107.7(3) . .
O1 C25 C40 107.9(3) . .
O1 C25 C46 105.3(3) . .
C40 C25 C24 114.0(3) . .
C40 C25 C46 111.0(3) . .
C46 C25 C24 110.4(3) . .
C29 C28 C22 119.5(4) . .
C33 C28 C22 122.3(4) . .
C33 C28 C29 118.2(4) . .
C28 C29 C30 121.0(5) . .
C31 C30 C29 119.9(5) . .
C30 C31 C32 119.9(5) . .
C31 C32 C33 120.0(4) . .
C32 C33 C28 121.0(5) . .
C35 C34 C22 120.4(4) . .
C39 C34 C22 120.4(4) . .
C39 C34 C35 119.1(4) . .
C36 C35 C34 120.1(4) . .
C35 C36 C37 120.1(4) . .
C38 C37 C36 119.9(4) . .
C37 C38 C39 120.0(4) . .
C34 C39 C38 120.7(4) . .
C41 C40 C25 117.6(4) . .
C45 C40 C25 123.6(4) . .
C45 C40 C41 118.8(4) . .
C42 C41 C40 120.9(5) . .
C41 C42 C43 119.8(5) . .
C44 C43 C42 119.7(5) . .
C43 C44 C45 120.1(5) . .
C40 C45 C44 120.7(4) . .
C47 C46 C25 118.9(4) . .
C51 C46 C25 122.3(4) . .
C51 C46 C47 118.7(4) . .
C48 C47 C46 120.7(4) . .
C47 C48 C49 120.5(4) . .
C48 C49 C50 119.5(4) . .
C49 C50 C51 119.8(4) . .
C46 C51 C50 120.8(4) . .
F1 Sb1 F2 89.2(2) . .
F1 Sb1 F3 178.8(3) . .
F2 Sb1 F3 89.6(2) . .
F4 Sb1 F1 90.8(3) . .
F4 Sb1 F2 179.8(3) . .
F4 Sb1 F3 90.3(3) . .
F4 Sb1 F5 90.6(3) . .
F4 Sb1 F6 89.5(3) . .
F5 Sb1 F1 89.7(2) . .
F5 Sb1 F2 89.6(2) . .
F5 Sb1 F3 90.5(2) . .
F6 Sb1 F1 90.0(2) . .
F6 Sb1 F2 90.3(3) . .
F6 Sb1 F3 89.86(19) . .
F6 Sb1 F5 179.7(2) . .
Cl3 C97 Cl2 109.0(4) . .
Cl4A C98 Cl4A 101.8(10) . 2_657
Cl4B C98 Cl4B 128.5(10) . 2_657
Cl5A C99 Cl5A 109.4(9) 2_656 .
Cl5B C99 Cl5B 117.2(8) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl1 2.2784(12) .
Au1 P1 2.1999(11) .
P1 O1 1.588(3) .
P1 O2 1.590(3) .
P1 C1 1.829(4) .
O1 C25 1.492(5) .
O2 C22 1.492(5) .
O3 C23 1.418(5) .
O3 C26 1.435(6) .
O4 C24 1.422(5) .
O4 C27 1.422(5) .
N1 C1 1.350(5) .
N1 C2 1.370(6) .
N1 C4 1.455(5) .
N2 C1 1.343(5) .
N2 C3 1.376(6) .
N2 C13 1.456(5) .
C2 C3 1.362(6) .
C4 C5 1.407(6) .
C4 C9 1.383(7) .
C5 C6 1.381(6) .
C5 C10 1.504(7) .
C6 C7 1.402(8) .
C7 C8 1.383(7) .
C7 C11 1.501(7) .
C8 C9 1.396(6) .
C9 C12 1.510(7) .
C13 C14 1.389(6) .
C13 C18 1.403(7) .
C14 C15 1.401(6) .
C14 C19 1.499(7) .
C15 C16 1.393(7) .
C16 C17 1.384(8) .
C16 C20 1.497(7) .
C17 C18 1.389(7) .
C18 C21 1.496(8) .
C22 C23 1.554(6) .
C22 C28 1.533(6) .
C22 C34 1.523(6) .
C23 C24 1.568(6) .
C24 C25 1.563(6) .
C25 C40 1.517(6) .
C25 C46 1.528(6) .
C28 C29 1.390(6) .
C28 C33 1.389(6) .
C29 C30 1.392(7) .
C30 C31 1.375(8) .
C31 C32 1.385(9) .
C32 C33 1.386(7) .
C34 C35 1.397(6) .
C34 C39 1.391(6) .
C35 C36 1.396(7) .
C36 C37 1.396(8) .
C37 C38 1.380(7) .
C38 C39 1.394(6) .
C40 C41 1.392(6) .
C40 C45 1.384(6) .
C41 C42 1.391(7) .
C42 C43 1.393(8) .
C43 C44 1.383(7) .
C44 C45 1.397(7) .
C46 C47 1.402(6) .
C46 C51 1.378(7) .
C47 C48 1.383(6) .
C48 C49 1.384(7) .
C49 C50 1.392(7) .
C50 C51 1.400(7) .
Sb1 F1 1.867(4) .
Sb1 F2 1.867(4) .
Sb1 F3 1.868(4) .
Sb1 F4 1.848(5) .
Sb1 F5 1.866(4) .
Sb1 F6 1.859(4) .
Cl2 C97 1.783(8) .
Cl3 C97 1.755(8) .
Cl4A C98 1.692(12) .
Cl4B C98 1.825(9) .
C98 Cl4A 1.692(12) 2_657
C98 Cl4B 1.825(9) 2_657
Cl5A C99 1.641(10) .
Cl5B C99 1.841(9) .
C99 Cl5A 1.641(10) 2_656
C99 Cl5B 1.841(9) 2_656
