#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:12:53 +0100 (vie 06 de nov de 2020) $
#$Revision: 258833 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705581.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_7705581
loop_
_publ_author_name
'Voloshkin, Vladislav A.'
'Saab, Marina'
'Van Hecke, Kristof'
'Lau, Sii Hong'
'Carrow, Bradley P.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthesis, reactivity and catalytic activity of Au-PAd₃
 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13872
_journal_page_last               13879
_journal_paper_doi               10.1039/d0dt03330h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H45 Au F3 O3 P S'
_chemical_formula_sum            'C31 H45 Au F3 O3 P S'
_chemical_formula_weight         782.67
_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             2020-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.375(3)
_cell_angle_beta                 101.684(3)
_cell_angle_gamma                101.124(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1478(3)
_cell_length_b                   13.5300(4)
_cell_length_c                   18.3502(7)
_cell_measurement_reflns_used    23647
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.3360
_cell_measurement_theta_min      3.0600
_cell_volume                     2894.78(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  21.00   1.00   35.00    --  -11.11  77.00-150.00   65
  2  ω    -44.00  21.00   1.00   35.00    --  -11.11  77.00  90.00   65
  3  ω    -15.00  30.00   1.00   35.00    --  -11.11 -99.00 -30.00   45
  4  ω    -52.00  69.00   1.00   35.00    --  -11.11  19.00-120.00  121
  5  ω    -36.00  63.00   1.00   35.00    --  -11.11  38.00 -30.00   99
  6  ω    -18.00  83.00   1.00   35.00    --   10.17  57.00 -90.00  101
  7  ω    -18.00  83.00   1.00   35.00    --   10.17  57.00 150.00  101
  8  ω    -15.00  51.00   1.00   35.00    --   10.17 -99.00  90.00   66
  9  ω    -42.00 -17.00   1.00   35.00    --   10.17 -77.00   0.00   25
 10  ω    -85.00  13.00   1.00   35.00    --  -11.11 -38.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160100000
_diffrn_orient_matrix_UB_12      -0.0166063000
_diffrn_orient_matrix_UB_13      0.0336466000
_diffrn_orient_matrix_UB_21      0.0524680000
_diffrn_orient_matrix_UB_22      -0.0168147000
_diffrn_orient_matrix_UB_23      0.0109708000
_diffrn_orient_matrix_UB_31      0.0262968000
_diffrn_orient_matrix_UB_32      0.0479842000
_diffrn_orient_matrix_UB_33      0.0175800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.694
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       cube
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0346
_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)+(0.0295P)²+0.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11883
_reflns_number_total             14742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03330h2.cif
_cod_data_source_block           vl74-3
_cod_depositor_comments
'Adding full bibliography for 7705580--7705581.cif.'
_cod_original_cell_volume        2894.78(17)
_cod_database_code               7705581
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H45 Au F3 O3 P S'
_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   0.703
_shelx_estimated_absorpt_t_min   0.510
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17), C23(H23), C25(H25),
 C27(H27), C34(H34), C36(H36), C38(H38), C44(H44), C46(H46), C48(H48), C54(H54),
  C56(H56), C58(H58)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B), C35(H35A,
 H35B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B)
;
_olex2_date_sample_data_collection 2020-02-15
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.124
_oxdiff_exptl_absorpt_empirical_full_min 0.518
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 0.69919(2) 0.43868(2) 0.45420(2) 0.01435(4) Uani 1 1 d . . . . .
S1 S 0.74530(9) 0.49562(8) 0.29844(6) 0.0232(2) Uani 1 1 d . . . . .
P1 P 0.71855(7) 0.36111(6) 0.56148(5) 0.01058(18) Uani 1 1 d . . . . .
F1 F 0.7082(3) 0.3712(2) 0.18470(16) 0.0582(9) Uani 1 1 d . . . . .
F2 F 0.5559(3) 0.4194(2) 0.20372(17) 0.0573(9) Uani 1 1 d . . . . .
F3 F 0.6272(3) 0.31220(18) 0.27449(17) 0.0506(8) Uani 1 1 d . . . . .
O1 O 0.7590(3) 0.5790(2) 0.25169(18) 0.0463(9) Uani 1 1 d . . . . .
O2 O 0.8429(2) 0.4550(3) 0.33072(18) 0.0416(8) Uani 1 1 d . . . . .
O3 O 0.6739(2) 0.51006(19) 0.35230(15) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.7690(3) 0.4614(2) 0.6399(2) 0.0118(7) Uani 1 1 d . . . . .
C2 C 0.8088(3) 0.4194(3) 0.71708(19) 0.0133(7) Uani 1 1 d . . . . .
H2A H 0.745443 0.368497 0.729031 0.016 Uiso 1 1 calc R . . . .
H2B H 0.874143 0.385972 0.715798 0.016 Uiso 1 1 calc R . . . .
C3 C 0.8453(3) 0.5053(3) 0.7774(2) 0.0170(8) Uani 1 1 d . . . . .
H3 H 0.869122 0.476977 0.826996 0.020 Uiso 1 1 calc R . . . .
C4 C 0.9470(3) 0.5803(3) 0.7600(2) 0.0169(8) Uani 1 1 d . . . . .
H4A H 1.011158 0.545621 0.758322 0.020 Uiso 1 1 calc R . . . .
H4B H 0.973680 0.634749 0.799588 0.020 Uiso 1 1 calc R . . . .
C5 C 0.9099(3) 0.6255(3) 0.6845(2) 0.0168(8) Uani 1 1 d . . . . .
H5 H 0.976599 0.674350 0.673190 0.020 Uiso 1 1 calc R . . . .
C6 C 0.8129(3) 0.6807(3) 0.6878(2) 0.0176(8) Uani 1 1 d . . . . .
H6A H 0.789936 0.711491 0.639739 0.021 Uiso 1 1 calc R . . . .
H6B H 0.838411 0.735055 0.727504 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7109(3) 0.6041(3) 0.7043(2) 0.0173(8) Uani 1 1 d . . . . .
H7 H 0.646072 0.639189 0.705866 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6708(3) 0.5181(3) 0.6443(2) 0.0148(8) Uani 1 1 d . . . . .
H8A H 0.645164 0.545936 0.595426 0.018 Uiso 1 1 calc R . . . .
H8B H 0.604714 0.470281 0.656020 0.018 Uiso 1 1 calc R . . . .
C9 C 0.7460(3) 0.5597(3) 0.7798(2) 0.0190(8) Uani 1 1 d . . . . .
H9A H 0.679937 0.511505 0.791165 0.023 Uiso 1 1 calc R . . . .
H9B H 0.770347 0.614171 0.819360 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8693(3) 0.5419(2) 0.6225(2) 0.0143(7) Uani 1 1 d . . . . .
H10A H 0.933994 0.509235 0.617908 0.017 Uiso 1 1 calc R . . . .
H10B H 0.843569 0.571690 0.574481 0.017 Uiso 1 1 calc R . . . .
C11 C 0.8265(3) 0.2766(2) 0.5622(2) 0.0123(7) Uani 1 1 d . . . . .
C12 C 0.8091(3) 0.2255(3) 0.4831(2) 0.0175(8) Uani 1 1 d . . . . .
H12A H 0.729994 0.185746 0.468244 0.021 Uiso 1 1 calc R . . . .
H12B H 0.819987 0.277956 0.446390 0.021 Uiso 1 1 calc R . . . .
C13 C 0.8953(3) 0.1560(3) 0.4830(2) 0.0195(8) Uani 1 1 d . . . . .
H13 H 0.879759 0.121200 0.432684 0.023 Uiso 1 1 calc R . . . .
C14 C 0.8828(3) 0.0767(3) 0.5409(2) 0.0204(9) Uani 1 1 d . . . . .
H14A H 0.937275 0.031266 0.539406 0.024 Uiso 1 1 calc R . . . .
H14B H 0.804075 0.035633 0.529685 0.024 Uiso 1 1 calc R . . . .
C15 C 0.9073(3) 0.1286(3) 0.6182(2) 0.0181(8) Uani 1 1 d . . . . .
H15 H 0.900543 0.076334 0.656169 0.022 Uiso 1 1 calc R . . . .
C16 C 1.0290(3) 0.1930(3) 0.6356(2) 0.0196(8) Uani 1 1 d . . . . .
H16A H 1.044721 0.226797 0.685659 0.024 Uiso 1 1 calc R . . . .
H16B H 1.085804 0.149635 0.635089 0.024 Uiso 1 1 calc R . . . .
C17 C 1.0390(3) 0.2721(3) 0.5766(2) 0.0175(8) Uani 1 1 d . . . . .
H17 H 1.118012 0.314617 0.587925 0.021 Uiso 1 1 calc R . . . .
C18 C 0.9515(3) 0.3395(3) 0.5789(2) 0.0158(8) Uani 1 1 d . . . . .
H18A H 0.958891 0.391643 0.541655 0.019 Uiso 1 1 calc R . . . .
H18B H 0.967961 0.374113 0.628744 0.019 Uiso 1 1 calc R . . . .
C19 C 1.0173(3) 0.2191(3) 0.4992(2) 0.0218(9) Uani 1 1 d . . . . .
H19A H 1.025638 0.269657 0.460872 0.026 Uiso 1 1 calc R . . . .
H19B H 1.073478 0.175153 0.498274 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8196(3) 0.1957(2) 0.6208(2) 0.0132(7) Uani 1 1 d . . . . .
H20A H 0.834758 0.228960 0.671095 0.016 Uiso 1 1 calc R . . . .
H20B H 0.741373 0.153611 0.611191 0.016 Uiso 1 1 calc R . . . .
C21 C 0.5716(3) 0.2824(3) 0.5652(2) 0.0124(7) Uani 1 1 d . . . . .
C22 C 0.5604(3) 0.2489(3) 0.6433(2) 0.0140(7) Uani 1 1 d . . . . .
H22A H 0.571480 0.309035 0.677047 0.017 Uiso 1 1 calc R . . . .
H22B H 0.620729 0.210493 0.662964 0.017 Uiso 1 1 calc R . . . .
C23 C 0.4416(3) 0.1826(3) 0.6416(2) 0.0175(8) Uani 1 1 d . . . . .
H23 H 0.436961 0.159852 0.692818 0.021 Uiso 1 1 calc R . . . .
C24 C 0.4212(3) 0.0902(3) 0.5882(2) 0.0188(8) Uani 1 1 d . . . . .
H24A H 0.480262 0.049414 0.604969 0.023 Uiso 1 1 calc R . . . .
H24B H 0.345024 0.047668 0.587987 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4269(3) 0.1250(3) 0.5099(2) 0.0160(8) Uani 1 1 d . . . . .
H25 H 0.413346 0.064742 0.475033 0.019 Uiso 1 1 calc R . . . .
C26 C 0.3353(3) 0.1880(3) 0.4833(2) 0.0200(8) Uani 1 1 d . . . . .
H26A H 0.338745 0.209895 0.432360 0.024 Uiso 1 1 calc R . . . .
H26B H 0.258010 0.146956 0.482242 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3572(3) 0.2800(3) 0.5368(2) 0.0172(8) Uani 1 1 d . . . . .
H27 H 0.297560 0.321229 0.519850 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4765(3) 0.3440(3) 0.5362(2) 0.0151(8) Uani 1 1 d . . . . .
H28A H 0.489474 0.406028 0.568334 0.018 Uiso 1 1 calc R . . . .
H28B H 0.480311 0.364260 0.484906 0.018 Uiso 1 1 calc R . . . .
C29 C 0.3503(3) 0.2458(3) 0.6155(2) 0.0190(8) Uani 1 1 d . . . . .
H29A H 0.273120 0.205149 0.615287 0.023 Uiso 1 1 calc R . . . .
H29B H 0.363173 0.305349 0.650002 0.023 Uiso 1 1 calc R . . . .
C30 C 0.5464(3) 0.1892(3) 0.5109(2) 0.0135(7) Uani 1 1 d . . . . .
H30A H 0.550650 0.211630 0.460076 0.016 Uiso 1 1 calc R . . . .
H30B H 0.605291 0.147771 0.526173 0.016 Uiso 1 1 calc R . . . .
C31 C 0.6534(4) 0.3935(3) 0.2371(2) 0.0325(11) Uani 1 1 d . . . . .
Au2 Au 0.32170(2) 0.07607(2) 0.05150(2) 0.01451(4) Uani 1 1 d . . . . .
S2 S 0.28637(9) -0.00939(7) 0.20445(5) 0.0197(2) Uani 1 1 d . . . . .
P2 P 0.28652(7) 0.14697(6) -0.05785(5) 0.01074(18) Uani 1 1 d . . . . .
F4 F 0.3371(3) 0.18347(19) 0.23327(19) 0.0548(9) Uani 1 1 d . . . . .
F5 F 0.4442(3) 0.1006(2) 0.30617(17) 0.0575(9) Uani 1 1 d . . . . .
F6 F 0.2700(3) 0.0959(2) 0.31775(17) 0.0605(9) Uani 1 1 d . . . . .
O4 O 0.1732(2) -0.0008(2) 0.17150(18) 0.0347(7) Uani 1 1 d . . . . .
O5 O 0.3022(3) -0.0941(2) 0.24830(18) 0.0397(8) Uani 1 1 d . . . . .
O6 O 0.3662(2) 0.00902(19) 0.15299(15) 0.0226(6) Uani 1 1 d . . . . .
C32 C 0.4264(3) 0.2322(2) -0.06697(19) 0.0112(7) Uani 1 1 d . . . . .
C33 C 0.4820(3) 0.2950(3) 0.0072(2) 0.0133(7) Uani 1 1 d . . . . .
H33A H 0.428478 0.336172 0.019435 0.016 Uiso 1 1 calc R . . . .
H33B H 0.496820 0.248922 0.048184 0.016 Uiso 1 1 calc R . . . .
C34 C 0.5959(3) 0.3647(3) 0.0001(2) 0.0152(8) Uani 1 1 d . . . . .
H34 H 0.627767 0.407614 0.047031 0.018 Uiso 1 1 calc R . . . .
C35 C 0.6808(3) 0.2982(3) -0.0110(2) 0.0171(8) Uani 1 1 d . . . . .
H35A H 0.755283 0.340899 -0.014652 0.020 Uiso 1 1 calc R . . . .
H35B H 0.693863 0.254908 0.031947 0.020 Uiso 1 1 calc R . . . .
C36 C 0.6305(3) 0.2329(3) -0.0825(2) 0.0151(8) Uani 1 1 d . . . . .
H36 H 0.684780 0.188725 -0.090075 0.018 Uiso 1 1 calc R . . . .
C37 C 0.6126(3) 0.3000(3) -0.1490(2) 0.0165(8) Uani 1 1 d . . . . .
H37A H 0.581423 0.257483 -0.195496 0.020 Uiso 1 1 calc R . . . .
H37B H 0.686844 0.342336 -0.153454 0.020 Uiso 1 1 calc R . . . .
C38 C 0.5285(3) 0.3675(3) -0.1378(2) 0.0138(7) Uani 1 1 d . . . . .
H38 H 0.517870 0.412221 -0.180739 0.017 Uiso 1 1 calc R . . . .
C39 C 0.4122(3) 0.3041(2) -0.1318(2) 0.0133(7) Uani 1 1 d . . . . .
H39A H 0.377164 0.264322 -0.179068 0.016 Uiso 1 1 calc R . . . .
H39B H 0.360288 0.349152 -0.123243 0.016 Uiso 1 1 calc R . . . .
C40 C 0.5776(3) 0.4325(3) -0.0655(2) 0.0158(8) Uani 1 1 d . . . . .
H40A H 0.651537 0.476297 -0.069020 0.019 Uiso 1 1 calc R . . . .
H40B H 0.523959 0.476224 -0.057803 0.019 Uiso 1 1 calc R . . . .
C41 C 0.5135(3) 0.1664(3) -0.0789(2) 0.0139(7) Uani 1 1 d . . . . .
H41A H 0.523619 0.120382 -0.037406 0.017 Uiso 1 1 calc R . . . .
H41B H 0.483077 0.124795 -0.125822 0.017 Uiso 1 1 calc R . . . .
C42 C 0.1689(3) 0.2220(3) -0.0588(2) 0.0124(7) Uani 1 1 d . . . . .
C43 C 0.0706(3) 0.1605(3) -0.0252(2) 0.0164(8) Uani 1 1 d . . . . .
H43A H 0.036559 0.097134 -0.055584 0.020 Uiso 1 1 calc R . . . .
H43B H 0.101945 0.142692 0.026022 0.020 Uiso 1 1 calc R . . . .
C44 C -0.0225(3) 0.2227(3) -0.0236(2) 0.0194(8) Uani 1 1 d . . . . .
H44 H -0.086736 0.180882 -0.004265 0.023 Uiso 1 1 calc R . . . .
C45 C 0.0283(3) 0.3168(3) 0.0281(2) 0.0215(9) Uani 1 1 d . . . . .
H45A H 0.057804 0.297080 0.079091 0.026 Uiso 1 1 calc R . . . .
H45B H -0.031439 0.356625 0.030294 0.026 Uiso 1 1 calc R . . . .
C46 C 0.1260(3) 0.3799(3) -0.0028(2) 0.0185(8) Uani 1 1 d . . . . .
H46 H 0.161036 0.441105 0.030859 0.022 Uiso 1 1 calc R . . . .
C47 C 0.0812(3) 0.4126(3) -0.0807(2) 0.0217(9) Uani 1 1 d . . . . .
H47A H 0.144885 0.453694 -0.100000 0.026 Uiso 1 1 calc R . . . .
H47B H 0.022856 0.454071 -0.079100 0.026 Uiso 1 1 calc R . . . .
C48 C 0.0278(3) 0.3174(3) -0.1319(2) 0.0168(8) Uani 1 1 d . . . . .
H48 H -0.003446 0.338446 -0.182865 0.020 Uiso 1 1 calc R . . . .
C49 C 0.1188(3) 0.2542(3) -0.1371(2) 0.0141(7) Uani 1 1 d . . . . .
H49A H 0.180893 0.294458 -0.158342 0.017 Uiso 1 1 calc R . . . .
H49B H 0.083574 0.193719 -0.170463 0.017 Uiso 1 1 calc R . . . .
C50 C -0.0694(3) 0.2545(3) -0.1021(2) 0.0188(8) Uani 1 1 d . . . . .
H50A H -0.104320 0.193957 -0.135464 0.023 Uiso 1 1 calc R . . . .
H50B H -0.129315 0.294249 -0.100392 0.023 Uiso 1 1 calc R . . . .
C51 C 0.2186(3) 0.3181(3) -0.0070(2) 0.0152(8) Uani 1 1 d . . . . .
H51A H 0.250414 0.298402 0.043572 0.018 Uiso 1 1 calc R . . . .
H51B H 0.281874 0.360237 -0.026031 0.018 Uiso 1 1 calc R . . . .
C52 C 0.2408(3) 0.0415(2) -0.1334(2) 0.0132(7) Uani 1 1 d . . . . .
C53 C 0.3148(3) -0.0399(3) -0.1130(2) 0.0163(8) Uani 1 1 d . . . . .
H53A H 0.396731 -0.008970 -0.109130 0.020 Uiso 1 1 calc R . . . .
H53B H 0.305288 -0.066023 -0.063972 0.020 Uiso 1 1 calc R . . . .
C54 C 0.2800(3) -0.1272(3) -0.1719(2) 0.0183(8) Uani 1 1 d . . . . .
H54 H 0.331456 -0.176656 -0.158551 0.022 Uiso 1 1 calc R . . . .
C55 C 0.1561(3) -0.1795(3) -0.1738(2) 0.0208(8) Uani 1 1 d . . . . .
H55A H 0.132654 -0.236042 -0.211769 0.025 Uiso 1 1 calc R . . . .
H55B H 0.149224 -0.207103 -0.124724 0.025 Uiso 1 1 calc R . . . .
C56 C 0.0786(3) -0.1029(3) -0.1928(2) 0.0185(8) Uani 1 1 d . . . . .
H56 H -0.002468 -0.136270 -0.193142 0.022 Uiso 1 1 calc R . . . .
C57 C 0.0868(3) -0.0639(3) -0.2700(2) 0.0181(8) Uani 1 1 d . . . . .
H57A H 0.035492 -0.015234 -0.283239 0.022 Uiso 1 1 calc R . . . .
H57B H 0.062254 -0.120738 -0.307677 0.022 Uiso 1 1 calc R . . . .
C58 C 0.2113(3) -0.0122(3) -0.2695(2) 0.0174(8) Uani 1 1 d . . . . .
H58 H 0.217015 0.012737 -0.320014 0.021 Uiso 1 1 calc R . . . .
C59 C 0.2501(3) 0.0770(3) -0.2117(2) 0.0144(8) Uani 1 1 d . . . . .
H59A H 0.330567 0.109244 -0.211676 0.017 Uiso 1 1 calc R . . . .
H59B H 0.201768 0.127858 -0.225439 0.017 Uiso 1 1 calc R . . . .
C60 C 0.2901(3) -0.0880(3) -0.2489(2) 0.0201(8) Uani 1 1 d . . . . .
H60A H 0.370492 -0.054997 -0.248309 0.024 Uiso 1 1 calc R . . . .
H60B H 0.267969 -0.144968 -0.286472 0.024 Uiso 1 1 calc R . . . .
C61 C 0.1148(3) -0.0128(3) -0.1356(2) 0.0153(8) Uani 1 1 d . . . . .
H61A H 0.107710 -0.036792 -0.085558 0.018 Uiso 1 1 calc R . . . .
H61B H 0.063049 0.035538 -0.148914 0.018 Uiso 1 1 calc R . . . .
C62 C 0.3380(4) 0.0988(3) 0.2692(3) 0.0343(11) 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 17 8 0.0515
14 -3 11 0.0902
0 -18 -7 0.0270
-13 11 -8 0.0459
0 15 15 0.0338
-11 -9 17 0.0566
-1 -15 -14 0.0350
11 7 -19 0.0633
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
O3 Au1 P1 177.75(8) . . ?
O1 S1 O3 111.77(19) . . ?
O1 S1 C31 104.5(2) . . ?
O2 S1 O1 119.2(2) . . ?
O2 S1 O3 112.89(18) . . ?
O2 S1 C31 104.0(2) . . ?
O3 S1 C31 102.2(2) . . ?
C1 P1 Au1 107.87(11) . . ?
C1 P1 C11 111.40(15) . . ?
C1 P1 C21 111.52(15) . . ?
C11 P1 Au1 108.53(11) . . ?
C11 P1 C21 110.35(15) . . ?
C21 P1 Au1 106.99(12) . . ?
S1 O3 Au1 118.68(16) . . ?
C2 C1 P1 113.7(2) . . ?
C2 C1 C8 108.8(3) . . ?
C2 C1 C10 108.8(3) . . ?
C8 C1 P1 109.5(2) . . ?
C8 C1 C10 106.1(3) . . ?
C10 C1 P1 109.7(2) . . ?
C3 C2 C1 110.1(3) . . ?
C2 C3 C9 110.8(3) . . ?
C4 C3 C2 108.8(3) . . ?
C4 C3 C9 109.5(3) . . ?
C3 C4 C5 109.3(3) . . ?
C6 C5 C4 109.7(3) . . ?
C6 C5 C10 109.5(3) . . ?
C10 C5 C4 110.3(3) . . ?
C5 C6 C7 108.2(3) . . ?
C8 C7 C6 111.1(3) . . ?
C9 C7 C6 109.6(3) . . ?
C9 C7 C8 108.9(3) . . ?
C7 C8 C1 110.9(3) . . ?
C7 C9 C3 109.1(3) . . ?
C5 C10 C1 110.8(3) . . ?
C12 C11 P1 109.7(2) . . ?
C18 C11 P1 111.0(2) . . ?
C18 C11 C12 105.4(3) . . ?
C20 C11 P1 112.8(2) . . ?
C20 C11 C12 110.1(3) . . ?
C20 C11 C18 107.5(3) . . ?
C13 C12 C11 110.2(3) . . ?
C14 C13 C12 110.5(3) . . ?
C14 C13 C19 110.3(3) . . ?
C19 C13 C12 109.5(3) . . ?
C13 C14 C15 109.5(3) . . ?
C14 C15 C16 109.9(3) . . ?
C14 C15 C20 109.4(3) . . ?
C16 C15 C20 109.8(3) . . ?
C17 C16 C15 108.9(3) . . ?
C16 C17 C18 109.1(3) . . ?
C16 C17 C19 109.6(3) . . ?
C18 C17 C19 110.6(3) . . ?
C17 C18 C11 111.2(3) . . ?
C13 C19 C17 107.9(3) . . ?
C15 C20 C11 110.6(3) . . ?
C22 C21 P1 113.6(2) . . ?
C22 C21 C28 108.3(3) . . ?
C22 C21 C30 110.0(3) . . ?
C28 C21 P1 109.7(2) . . ?
C30 C21 P1 109.0(2) . . ?
C30 C21 C28 106.0(3) . . ?
C21 C22 C23 110.7(3) . . ?
C24 C23 C22 110.5(3) . . ?
C29 C23 C22 108.4(3) . . ?
C29 C23 C24 109.8(3) . . ?
C25 C24 C23 109.3(3) . . ?
C24 C25 C26 110.2(3) . . ?
C24 C25 C30 109.2(3) . . ?
C26 C25 C30 109.5(3) . . ?
C27 C26 C25 108.8(3) . . ?
C26 C27 C28 109.1(3) . . ?
C26 C27 C29 109.8(3) . . ?
C29 C27 C28 110.5(3) . . ?
C27 C28 C21 110.1(3) . . ?
C27 C29 C23 109.2(3) . . ?
C25 C30 C21 111.0(3) . . ?
F1 C31 S1 109.0(3) . . ?
F2 C31 S1 111.3(3) . . ?
F2 C31 F1 108.6(4) . . ?
F3 C31 S1 111.0(3) . . ?
F3 C31 F1 109.1(3) . . ?
F3 C31 F2 107.8(4) . . ?
O6 Au2 P2 175.98(8) . . ?
O4 S2 O5 118.2(2) . . ?
O4 S2 O6 113.52(18) . . ?
O4 S2 C62 104.1(2) . . ?
O5 S2 O6 111.84(18) . . ?
O5 S2 C62 105.0(2) . . ?
O6 S2 C62 102.1(2) . . ?
C32 P2 Au2 106.31(11) . . ?
C32 P2 C42 111.27(15) . . ?
C32 P2 C52 111.05(15) . . ?
C42 P2 Au2 109.26(12) . . ?
C42 P2 C52 111.19(15) . . ?
C52 P2 Au2 107.57(12) . . ?
S2 O6 Au2 120.91(16) . . ?
C33 C32 P2 110.1(2) . . ?
C39 C32 P2 113.3(2) . . ?
C39 C32 C33 109.4(3) . . ?
C39 C32 C41 108.9(3) . . ?
C41 C32 P2 109.3(2) . . ?
C41 C32 C33 105.6(3) . . ?
C34 C33 C32 110.3(3) . . ?
C35 C34 C33 108.2(3) . . ?
C40 C34 C33 111.1(3) . . ?
C40 C34 C35 109.8(3) . . ?
C36 C35 C34 108.4(3) . . ?
C35 C36 C37 109.9(3) . . ?
C35 C36 C41 111.2(3) . . ?
C37 C36 C41 108.1(3) . . ?
C36 C37 C38 109.3(3) . . ?
C39 C38 C37 111.1(3) . . ?
C39 C38 C40 108.4(3) . . ?
C40 C38 C37 109.2(3) . . ?
C38 C39 C32 110.5(3) . . ?
C34 C40 C38 109.7(3) . . ?
C36 C41 C32 110.9(3) . . ?
C43 C42 P2 110.3(2) . . ?
C49 C42 P2 113.5(2) . . ?
C49 C42 C43 109.5(3) . . ?
C49 C42 C51 108.5(3) . . ?
C51 C42 P2 108.8(2) . . ?
C51 C42 C43 106.0(3) . . ?
C44 C43 C42 110.2(3) . . ?
C45 C44 C43 109.5(3) . . ?
C45 C44 C50 109.5(3) . . ?
C50 C44 C43 110.6(3) . . ?
C44 C45 C46 108.1(3) . . ?
C45 C46 C51 110.3(3) . . ?
C47 C46 C45 110.6(3) . . ?
C47 C46 C51 108.6(3) . . ?
C46 C47 C48 108.5(3) . . ?
C49 C48 C47 110.5(3) . . ?
C50 C48 C47 109.9(3) . . ?
C50 C48 C49 109.7(3) . . ?
C48 C49 C42 109.7(3) . . ?
C48 C50 C44 109.3(3) . . ?
C46 C51 C42 111.3(3) . . ?
C53 C52 P2 109.2(2) . . ?
C53 C52 C61 105.8(3) . . ?
C59 C52 P2 113.9(2) . . ?
C59 C52 C53 109.2(3) . . ?
C59 C52 C61 108.6(3) . . ?
C61 C52 P2 109.9(2) . . ?
C54 C53 C52 111.1(3) . . ?
C53 C54 C60 110.4(3) . . ?
C55 C54 C53 109.3(3) . . ?
C55 C54 C60 109.3(3) . . ?
C56 C55 C54 108.8(3) . . ?
C55 C56 C57 109.2(3) . . ?
C55 C56 C61 111.1(3) . . ?
C57 C56 C61 108.7(3) . . ?
C56 C57 C58 109.3(3) . . ?
C59 C58 C57 110.3(3) . . ?
C60 C58 C57 109.5(3) . . ?
C60 C58 C59 108.7(3) . . ?
C52 C59 C58 110.8(3) . . ?
C58 C60 C54 109.4(3) . . ?
C56 C61 C52 110.8(3) . . ?
F4 C62 S2 110.4(3) . . ?
F4 C62 F5 108.2(4) . . ?
F4 C62 F6 108.4(4) . . ?
F5 C62 S2 111.5(3) . . ?
F5 C62 F6 108.7(4) . . ?
F6 C62 S2 109.4(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 P1 2.2286(9) . ?
Au1 O3 2.105(3) . ?
S1 O1 1.426(3) . ?
S1 O2 1.425(3) . ?
S1 O3 1.476(3) . ?
S1 C31 1.816(4) . ?
P1 C1 1.893(3) . ?
P1 C11 1.897(3) . ?
P1 C21 1.909(3) . ?
F1 C31 1.338(5) . ?
F2 C31 1.330(5) . ?
F3 C31 1.322(5) . ?
C1 C2 1.550(5) . ?
C1 C8 1.552(5) . ?
C1 C10 1.556(5) . ?
C2 C3 1.537(5) . ?
C3 C4 1.528(5) . ?
C3 C9 1.537(5) . ?
C4 C5 1.537(5) . ?
C5 C6 1.523(5) . ?
C5 C10 1.535(5) . ?
C6 C7 1.537(5) . ?
C7 C8 1.533(5) . ?
C7 C9 1.526(5) . ?
C11 C12 1.562(5) . ?
C11 C18 1.560(5) . ?
C11 C20 1.542(5) . ?
C12 C13 1.536(5) . ?
C13 C14 1.522(6) . ?
C13 C19 1.531(5) . ?
C14 C15 1.527(5) . ?
C15 C16 1.535(5) . ?
C15 C20 1.535(5) . ?
C16 C17 1.533(5) . ?
C17 C18 1.534(5) . ?
C17 C19 1.538(5) . ?
C21 C22 1.530(5) . ?
C21 C28 1.563(5) . ?
C21 C30 1.546(5) . ?
C22 C23 1.540(5) . ?
C23 C24 1.533(5) . ?
C23 C29 1.532(5) . ?
C24 C25 1.526(5) . ?
C25 C26 1.534(5) . ?
C25 C30 1.539(5) . ?
C26 C27 1.528(5) . ?
C27 C28 1.541(5) . ?
C27 C29 1.532(5) . ?
Au2 P2 2.2283(9) . ?
Au2 O6 2.095(3) . ?
S2 O4 1.412(3) . ?
S2 O5 1.426(3) . ?
S2 O6 1.475(3) . ?
S2 C62 1.808(4) . ?
P2 C32 1.900(3) . ?
P2 C42 1.903(3) . ?
P2 C52 1.904(3) . ?
F4 C62 1.326(6) . ?
F5 C62 1.327(5) . ?
F6 C62 1.328(6) . ?
C32 C33 1.556(5) . ?
C32 C39 1.545(5) . ?
C32 C41 1.553(5) . ?
C33 C34 1.548(5) . ?
C34 C35 1.535(5) . ?
C34 C40 1.524(5) . ?
C35 C36 1.525(5) . ?
C36 C37 1.531(5) . ?
C36 C41 1.543(5) . ?
C37 C38 1.537(5) . ?
C38 C39 1.529(5) . ?
C38 C40 1.533(5) . ?
C42 C43 1.555(5) . ?
C42 C49 1.544(5) . ?
C42 C51 1.551(5) . ?
C43 C44 1.540(5) . ?
C44 C45 1.532(5) . ?
C44 C50 1.535(5) . ?
C45 C46 1.532(5) . ?
C46 C47 1.524(6) . ?
C46 C51 1.538(5) . ?
C47 C48 1.542(5) . ?
C48 C49 1.540(5) . ?
C48 C50 1.515(5) . ?
C52 C53 1.553(5) . ?
C52 C59 1.537(5) . ?
C52 C61 1.557(5) . ?
C53 C54 1.531(5) . ?
C54 C55 1.529(5) . ?
C54 C60 1.533(5) . ?
C55 C56 1.527(5) . ?
C56 C57 1.530(5) . ?
C56 C61 1.540(5) . ?
C57 C58 1.537(5) . ?
C58 C59 1.537(5) . ?
C58 C60 1.533(5) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0592 17.1310 7.8944 -0.0358 -0.1459 0.9887
13.5822 -3.0356 11.2671 0.2121 0.8873 0.4096
0.1174 -17.7415 -7.0588 0.0552 0.2270 -0.9723
-13.3339 11.0933 -7.7838 -0.2326 -0.9715 0.0448
0.4890 14.5244 14.6785 0.2449 -0.0575 0.9679
-10.5121 -8.6392 17.4077 0.8975 -0.2153 -0.3850
-1.0866 -14.8792 -13.5394 -0.1911 0.0446 -0.9806
10.5592 7.2978 -18.9993 -0.9295 0.2229 0.2938
