#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:07:49 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289690 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022966
loop_
_publ_author_name
'Upmann, Daniel'
'Jones, Peter G.'
'Bockfeld, Dirk'
'Târcoveanu, Eliza'
_publ_section_title
;
Crystal structures of sixteen phosphane chalcogenide complexes of gold(I)
chloride, bromide and iodide.
;
_journal_coeditor_code YZ2044
_journal_issue 'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 34
_journal_page_last 49
_journal_paper_doi 10.1107/S2056989023010459
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au Cl (C11 H25 P S)]'
_chemical_formula_moiety 'C11 H25 Au Cl P S'
_chemical_formula_sum 'C11 H25 Au Cl P S'
_chemical_formula_weight 452.76
_chemical_name_systematic
;
[Bis(tert-butyl)(propan-2-yl)tripropylphosphane
sulfide-\kS]chloridogold
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 132.03(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 26.953(3)
_cell_length_b 8.1226(4)
_cell_length_c 18.690(2)
_cell_measurement_reflns_used 12955
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.8072
_cell_measurement_theta_min 2.1761
_cell_volume 3039.3(11)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Bruker XP (Bruker, 1998)
;
_computing_publication_material
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0400
_diffrn_reflns_av_unetI/netI 0.0252
_diffrn_reflns_limit_h_max 37
_diffrn_reflns_limit_h_min -37
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 40680
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.876
_diffrn_reflns_theta_min 2.180
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 10.072
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.20370
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.979
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 1744
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.02
_refine_diff_density_max 1.355
_refine_diff_density_min -1.237
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 170
_refine_ls_number_reflns 4529
_refine_ls_number_restraints 78
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0270
_refine_ls_R_factor_gt 0.0210
_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/[\s^2^(Fo^2^)+(0.0157P)^2^+6.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0409
_refine_ls_wR_factor_ref 0.0430
_reflns_number_gt 4056
_reflns_number_total 4529
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2044sup1.cif
_cod_data_source_block 3a
_cod_depositor_comments
'Adding full bibliography for 2022965--2022980.cif.'
_cod_original_cell_volume 3039.0(9)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2022966
_cod_database_fobs_code 2022966
_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_min 0.152
_shelx_estimated_absorpt_t_max 0.824
_shelx_hkl_file
;
0 0 -2 131536. 2827.42 6
0 0 -2 129679. 3266.61 4
0 0 2 134213. 3000.64 4
0 0 2 129018. 2871.83 3
0 0 2 134271. 2706.52 12
0 0 2 132856. 2802.14 13
0 0 -2 132483. 2693.42 12
0 0 2 132736. 2841.42 6
0 0 -2 132964. 2885.16 3
0 0 3 99.5502 116.753 13
0 0 -3 8.57928 129.609 3
0 0 -3 25.3376 51.1870 11
0 0 3 63.5899 47.2031 11
0 0 3-199.692 110.273 3
0 0 -3-45.1817 98.7439 6
0 0 3 93.5754 187.553 4
0 0 -3 127.706 65.1281 9
0 0 -3 46.0994 93.6309 12
0 0 3 257.202 131.278 6
0 0 3 88.3323 60.9634 9
0 0 3 40.6699 65.7304 12
0 0 -3 237.413 292.016 4
0 0 4 137839. 2737.24 8
0 0 -4 134924. 3054.09 12
0 0 4 138323. 3395.47 3
0 0 4 135451. 3428.82 4
0 0 -4 136900. 3315.32 6
0 0 -4 141116. 2845.57 11
0 0 4 139796. 2934.56 9
0 0 4 140435. 3340.70 6
0 0 4 135280. 3249.43 13
0 0 4 142208. 3089.65 12
0 0 4 138140. 2857.35 11
0 0 -4 136639. 2920.61 9
0 0 -4 137140. 3441.45 3
0 0 -4 112072. 4042.51 4
0 0 -5 59.2008 72.6164 9
0 0 -5 142.637 82.1718 11
0 0 -5 201.883 174.315 3
0 0 -5 519.509 349.744 4
0 0 5-5.25752 160.087 4
0 0 5 72.9543 54.0606 8
0 0 -5 148.639 104.576 12
0 0 -5 123.016 150.553 6
0 0 5 151.034 104.068 15
0 0 5 18.5555 82.5322 9
0 0 5 18.5055 84.4860 12
0 0 5 33.2798 67.5314 11
0 0 5-0.93217 127.162 13
0 0 6 1344.72 290.935 2
0 0 6 930.844 300.463 4
0 0 6 963.797 157.038 11
0 0 6 965.933 118.778 8
0 0 -6 1032.92 440.209 4
0 0 6 1150.37 276.369 13
0 0 -6 970.986 540.407 10
0 0 6 1167.01 201.339 15
0 0 -6 1000.05 224.401 12
0 0 -6 1095.31 171.843 9
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0 0 6 1086.17 177.357 9
0 0 -6 1196.10 336.540 3
0 0 -6 1170.72 281.077 6
0 0 -6 985.884 155.905 11
0 0 -7 245.574 125.161 9
0 0 7 24.1709 50.8550 8
0 0 -7 84.0257 84.8670 11
0 0 7-104.080 195.040 13
0 0 7 30.0187 86.7845 9
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0 0 7 52.3431 173.855 4
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0 0 -7 225.874 239.952 6
0 0 -7 46.6656 441.171 10
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0 0 9 566.683 296.393 4
0 0 -9 682.439 656.911 10
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;
_shelx_hkl_checksum 4684
_shelx_res_file
;
TITL Emma in C2/c
shelx.res
created by SHELXL-2019/3 at 10:56:01 on 03-Dec-2023
CELL 0.71073 26.952558 8.122620 18.689686 90.0000 132.0347 90.0000
ZERR 8.00 0.003 0.0004 0.002 0.0000 0.02 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H P S Cl Au
UNIT 88.00 200.00 8.00 8.00 8.00 8.00
L.S. 6
FMAP 2
PLAN 10
TEMP -173
SIZE 0.3 0.2 0.02
CONF 2.3
ACTA 60
BOND $H
HTAB C13 AU1
HTAB C12 S1
HTAB C21 S1
WGHT 0.015700 6.200500
FVAR 1.13905 0.84703 0.81092
AU1 6 0.328870 0.544663 0.467416 11.00000 0.01700 0.02399 =
0.01309 -0.00284 0.00780 -0.00739
CL1 5 0.423083 0.387959 0.555163 11.00000 0.02023 0.03466 =
0.02277 0.00178 0.01045 -0.00201
P1 3 0.158264 0.593933 0.277766 11.00000 0.01753 0.01582 =
0.01372 -0.00435 0.00838 -0.00415
S1 4 0.241181 0.720883 0.388238 11.00000 0.02216 0.01919 =
0.01659 -0.00638 0.00799 -0.00735
SADI C1 C11 C1 C12 C1 C13
SADI C11 C12 C11 C13 C12 C13
SIMU C1 > C13' 0.02 0.04 0.9
SAME C1 C11' C12' C13'
C1 1 0.139075 0.428422 0.326842 11.00000 0.02464 0.02031 =
0.02187 -0.00477 0.01528 -0.00642
PART 1
C11 1 0.067554 0.369135 0.254003 21.00000 0.02039 0.03177 =
0.03300 -0.00249 0.01717 -0.00727
AFIX 137
H11A 2 0.057685 0.331580 0.195778 21.00000 -1.50000
H11B 2 0.037391 0.459592 0.237535 21.00000 -1.50000
H11C 2 0.061235 0.277812 0.281494 21.00000 -1.50000
AFIX 0
C12 1 0.155866 0.490891 0.418370 21.00000 0.04553 0.02884 =
0.02640 -0.00562 0.02722 -0.00844
AFIX 137
H12A 2 0.147793 0.403018 0.445448 21.00000 -1.50000
H12B 2 0.127596 0.585835 0.402471 21.00000 -1.50000
H12C 2 0.202939 0.523741 0.465680 21.00000 -1.50000
AFIX 0
C13 1 0.186286 0.280154 0.357854 21.00000 0.02503 0.02028 =
0.02680 -0.00154 0.01632 -0.00543
AFIX 137
H13A 2 0.232622 0.318836 0.400694 21.00000 -1.50000
H13B 2 0.174423 0.229112 0.300618 21.00000 -1.50000
H13C 2 0.181568 0.199069 0.391795 21.00000 -1.50000
AFIX 0
PART 2
C11' 1 0.077599 0.317202 0.249330 -21.00000 0.02430
AFIX 33
H11D 2 0.039415 0.386784 0.199724 -21.00000 -1.50000
H11E 2 0.088681 0.245270 0.219642 -21.00000 -1.50000
H11F 2 0.066178 0.249856 0.280053 -21.00000 -1.50000
AFIX 0
C12' 1 0.114797 0.506540 0.377930 -21.00000 0.02643
AFIX 33
H12D 2 0.076991 0.580571 0.332791 -21.00000 -1.50000
H12E 2 0.100971 0.418165 0.397060 -21.00000 -1.50000
H12F 2 0.151613 0.568554 0.435114 -21.00000 -1.50000
AFIX 0
C13' 1 0.196878 0.317576 0.401995 -21.00000 0.02725
AFIX 33
H13D 2 0.236039 0.384878 0.451407 -21.00000 -1.50000
H13E 2 0.184803 0.250250 0.431880 -21.00000 -1.50000
H13F 2 0.207307 0.245664 0.371470 -21.00000 -1.50000
AFIX 0
PART 0
SADI C2 C21 C2 C22 C2 C23
SADI C21 C22 C21 C23 C22 C23
SIMU C2 > C23' 0.02 0.04 0.9
SAME C2 C21' C22' C23'
C2 1 0.091994 0.756002 0.207425 11.00000 0.01943 0.01820 =
0.01885 -0.00276 0.00903 0.00041
PART 1
C21 1 0.120146 0.903719 0.191358 31.00000 0.03137 0.01917 =
0.02842 0.00410 0.02013 0.00619
AFIX 137
H21A 2 0.136234 0.864949 0.160325 31.00000 -1.50000
H21B 2 0.157175 0.953919 0.253578 31.00000 -1.50000
H21C 2 0.084796 0.985527 0.150029 31.00000 -1.50000
AFIX 0
C22 1 0.030840 0.691805 0.107044 31.00000 0.02020 0.02652 =
0.02068 -0.00265 0.00589 0.00234
AFIX 137
H22A 2 -0.005123 0.773497 0.074585 31.00000 -1.50000
H22B 2 0.015555 0.588383 0.113760 31.00000 -1.50000
H22C 2 0.043136 0.672644 0.068851 31.00000 -1.50000
AFIX 0
C23 1 0.073549 0.814345 0.263639 31.00000 0.02511 0.03301 =
0.03261 -0.00106 0.02141 0.00421
AFIX 137
H23A 2 0.113890 0.850524 0.327795 31.00000 -1.50000
H23B 2 0.052645 0.723936 0.269993 31.00000 -1.50000
H23C 2 0.042127 0.906481 0.229654 31.00000 -1.50000
AFIX 0
PART 2
C21' 1 0.100256 0.877217 0.155253 -31.00000 0.03259
AFIX 33
H21D 2 0.146645 0.915615 0.198596 -31.00000 -1.50000
H21E 2 0.089075 0.823807 0.098989 -31.00000 -1.50000
H21F 2 0.070433 0.971235 0.134166 -31.00000 -1.50000
AFIX 0
C22' 1 0.017017 0.692826 0.137953 -31.00000 0.02912
AFIX 33
H22D 2 0.012043 0.613932 0.172462 -31.00000 -1.50000
H22E 2 -0.012964 0.786483 0.116839 -31.00000 -1.50000
H22F 2 0.005678 0.639056 0.081662 -31.00000 -1.50000
AFIX 0
C23' 1 0.091710 0.869363 0.277935 -31.00000 0.02776
AFIX 33
H23D 2 0.086463 0.799541 0.315260 -31.00000 -1.50000
H23E 2 0.133965 0.929841 0.321932 -31.00000 -1.50000
H23F 2 0.054531 0.947630 0.239483 -31.00000 -1.50000
AFIX 0
PART 0
C3 1 0.175470 0.491403 0.207901 11.00000 0.02526 0.02038 =
0.01703 -0.00397 0.01298 -0.00081
AFIX 13
H3 2 0.212816 0.413408 0.254624 11.00000 -1.20000
AFIX 0
C31 1 0.203421 0.605256 0.178024 11.00000 0.03857 0.03359 =
0.04633 -0.00821 0.03541 -0.00406
AFIX 137
H31A 2 0.223139 0.539669 0.158451 11.00000 -1.50000
H31B 2 0.237802 0.675957 0.232417 11.00000 -1.50000
H31C 2 0.167393 0.673746 0.123890 11.00000 -1.50000
AFIX 0
C32 1 0.120669 0.383400 0.123799 11.00000 0.04178 0.06059 =
0.03635 -0.03012 0.02915 -0.02501
AFIX 137
H32A 2 0.082518 0.452154 0.073295 11.00000 -1.50000
H32B 2 0.106455 0.302660 0.145940 11.00000 -1.50000
H32C 2 0.137721 0.325790 0.097968 11.00000 -1.50000
AFIX 0
HKLF 4
REM Emma in C2/c
REM wR2 = 0.0430, GooF = S = 1.051, Restrained GooF = 1.071 for all data
REM R1 = 0.0210 for 4056 Fo > 4sig(Fo) and 0.0270 for all 4529 data
REM 170 parameters refined using 78 restraints
END
WGHT 0.0157 6.1957
REM Highest difference peak 1.355, deepest hole -1.237, 1-sigma level 0.131
Q1 1 0.2914 0.5733 0.4397 11.00000 0.05 1.35
Q2 1 0.3273 0.6464 0.4600 11.00000 0.05 1.27
Q3 1 0.3342 0.3988 0.4705 11.00000 0.05 0.98
Q4 1 0.3758 0.4805 0.5056 11.00000 0.05 0.91
Q5 1 0.2768 0.6401 0.4211 11.00000 0.05 0.90
Q6 1 0.3748 0.6176 0.5030 11.00000 0.05 0.75
Q7 1 0.3840 0.4078 0.5111 11.00000 0.05 0.68
Q8 1 0.3300 0.5521 0.4239 11.00000 0.05 0.64
Q9 1 0.2143 0.5450 0.2112 11.00000 0.05 0.63
Q10 1 0.3940 0.2788 0.4973 11.00000 0.05 0.58
;
_shelx_res_checksum 18684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.32887(2) 0.54466(2) 0.46742(2) 0.01987(4) Uani d 1 . .
Cl Cl1 0.42308(4) 0.38796(9) 0.55516(5) 0.02908(15) Uani d 1 . .
P P1 0.15826(3) 0.59393(8) 0.27777(4) 0.01738(13) Uani d 1 . .
S S1 0.24118(3) 0.72088(8) 0.38824(5) 0.02335(14) Uani d 1 . .
C C1 0.13908(14) 0.4284(3) 0.32684(19) 0.0225(5) Uani d 1 . .
C C11 0.06755(17) 0.3691(6) 0.2540(3) 0.0290(9) Uani d 0.847(9) A 1
H H11A 0.057685 0.331580 0.195778 0.043 Uiso calc 0.847(9) A 1
H H11B 0.037391 0.459592 0.237535 0.043 Uiso calc 0.847(9) A 1
H H11C 0.061235 0.277812 0.281494 0.043 Uiso calc 0.847(9) A 1
C C12 0.1559(2) 0.4909(4) 0.4184(3) 0.0310(11) Uani d 0.847(9) A 1
H H12A 0.147793 0.403018 0.445448 0.047 Uiso calc 0.847(9) A 1
H H12B 0.127596 0.585835 0.402471 0.047 Uiso calc 0.847(9) A 1
H H12C 0.202939 0.523741 0.465680 0.047 Uiso calc 0.847(9) A 1
C C13 0.18629(17) 0.2802(4) 0.3579(3) 0.0249(9) Uani d 0.847(9) A 1
H H13A 0.232622 0.318836 0.400694 0.037 Uiso calc 0.847(9) A 1
H H13B 0.174423 0.229112 0.300618 0.037 Uiso calc 0.847(9) A 1
H H13C 0.181568 0.199069 0.391795 0.037 Uiso calc 0.847(9) A 1
C C11' 0.0776(9) 0.317(3) 0.2493(13) 0.024(5) Uiso d 0.153(9) A 2
H H11D 0.039415 0.386784 0.199724 0.036 Uiso calc 0.153(9) A 2
H H11E 0.088681 0.245270 0.219642 0.036 Uiso calc 0.153(9) A 2
H H11F 0.066178 0.249856 0.280053 0.036 Uiso calc 0.153(9) A 2
C C12' 0.1148(12) 0.507(2) 0.3779(15) 0.026(5) Uiso d 0.153(9) A 2
H H12D 0.076991 0.580571 0.332791 0.040 Uiso calc 0.153(9) A 2
H H12E 0.100971 0.418165 0.397060 0.040 Uiso calc 0.153(9) A 2
H H12F 0.151613 0.568554 0.435114 0.040 Uiso calc 0.153(9) A 2
C C13' 0.1969(8) 0.318(2) 0.4020(14) 0.027(5) Uiso d 0.153(9) A 2
H H13D 0.236039 0.384878 0.451407 0.041 Uiso calc 0.153(9) A 2
H H13E 0.184803 0.250250 0.431880 0.041 Uiso calc 0.153(9) A 2
H H13F 0.207307 0.245664 0.371470 0.041 Uiso calc 0.153(9) A 2
C C2 0.09199(13) 0.7560(3) 0.20743(18) 0.0219(5) Uani d 1 . .
C C21 0.1201(2) 0.9037(5) 0.1914(4) 0.0262(9) Uani d 0.811(9) B 1
H H21A 0.136234 0.864949 0.160325 0.039 Uiso calc 0.811(9) B 1
H H21B 0.157175 0.953919 0.253578 0.039 Uiso calc 0.811(9) B 1
H H21C 0.084796 0.985527 0.150029 0.039 Uiso calc 0.811(9) B 1
C C22 0.03084(18) 0.6918(4) 0.1070(2) 0.0288(11) Uani d 0.811(9) B 1
H H22A -0.005123 0.773497 0.074585 0.043 Uiso calc 0.811(9) B 1
H H22B 0.015555 0.588383 0.113760 0.043 Uiso calc 0.811(9) B 1
H H22C 0.043136 0.672644 0.068851 0.043 Uiso calc 0.811(9) B 1
C C23 0.0735(2) 0.8143(6) 0.2636(3) 0.0286(9) Uani d 0.811(9) B 1
H H23A 0.113890 0.850524 0.327795 0.043 Uiso calc 0.811(9) B 1
H H23B 0.052645 0.723936 0.269993 0.043 Uiso calc 0.811(9) B 1
H H23C 0.042127 0.906481 0.229654 0.043 Uiso calc 0.811(9) B 1
C C21' 0.1003(11) 0.877(2) 0.1553(15) 0.033(5) Uiso d 0.189(9) B 2
H H21D 0.146645 0.915615 0.198596 0.049 Uiso calc 0.189(9) B 2
H H21E 0.089075 0.823807 0.098989 0.049 Uiso calc 0.189(9) B 2
H H21F 0.070433 0.971235 0.134166 0.049 Uiso calc 0.189(9) B 2
C C22' 0.0170(6) 0.6928(19) 0.1380(11) 0.029(4) Uiso d 0.189(9) B 2
H H22D 0.012043 0.613932 0.172462 0.044 Uiso calc 0.189(9) B 2
H H22E -0.012964 0.786483 0.116839 0.044 Uiso calc 0.189(9) B 2
H H22F 0.005678 0.639056 0.081662 0.044 Uiso calc 0.189(9) B 2
C C23' 0.0917(10) 0.869(2) 0.2779(12) 0.028(4) Uiso d 0.189(9) B 2
H H23D 0.086463 0.799541 0.315260 0.042 Uiso calc 0.189(9) B 2
H H23E 0.133965 0.929841 0.321932 0.042 Uiso calc 0.189(9) B 2
H H23F 0.054531 0.947630 0.239483 0.042 Uiso calc 0.189(9) B 2
C C3 0.17547(14) 0.4914(3) 0.20790(19) 0.0218(5) Uani d 1 . .
H H3 0.212816 0.413408 0.254624 0.026 Uiso calc 1 . .
C C31 0.20342(17) 0.6053(4) 0.1780(2) 0.0338(7) Uani d 1 . .
H H31A 0.223139 0.539669 0.158451 0.051 Uiso calc 1 . .
H H31B 0.237802 0.675957 0.232417 0.051 Uiso calc 1 . .
H H31C 0.167393 0.673746 0.123890 0.051 Uiso calc 1 . .
C C32 0.12067(18) 0.3834(5) 0.1238(2) 0.0438(9) Uani d 1 . .
H H32A 0.082518 0.452154 0.073295 0.066 Uiso calc 1 . .
H H32B 0.106455 0.302660 0.145940 0.066 Uiso calc 1 . .
H H32C 0.137721 0.325790 0.097968 0.066 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au1 0.01700(6) 0.02399(6) 0.01309(5) -0.00739(4) 0.00780(4) -0.00284(4)
Cl1 0.0202(3) 0.0347(4) 0.0228(3) -0.0020(3) 0.0104(3) 0.0018(3)
P1 0.0175(3) 0.0158(3) 0.0137(3) -0.0042(2) 0.0084(3) -0.0043(2)
S1 0.0222(3) 0.0192(3) 0.0166(3) -0.0073(3) 0.0080(3) -0.0064(2)
C1 0.0246(14) 0.0203(12) 0.0219(13) -0.0064(10) 0.0153(12) -0.0048(10)
C11 0.0204(18) 0.032(2) 0.033(2) -0.0073(16) 0.0172(17) -0.0025(16)
C12 0.046(3) 0.0288(18) 0.0264(19) -0.0084(17) 0.027(2) -0.0056(14)
C13 0.0250(18) 0.0203(16) 0.0268(19) -0.0054(13) 0.0163(16) -0.0015(13)
C2 0.0194(13) 0.0182(12) 0.0188(12) 0.0004(10) 0.0090(11) -0.0028(10)
C21 0.031(2) 0.0192(17) 0.028(2) 0.0062(15) 0.020(2) 0.0041(16)
C22 0.0202(18) 0.0265(18) 0.0207(17) 0.0023(14) 0.0059(15) -0.0027(13)
C23 0.025(2) 0.033(2) 0.033(2) 0.0042(18) 0.0214(19) -0.0011(17)
C3 0.0253(14) 0.0204(12) 0.0170(12) -0.0008(11) 0.0130(12) -0.0040(10)
C31 0.0386(19) 0.0336(16) 0.0463(19) -0.0041(14) 0.0354(17) -0.0082(14)
C32 0.042(2) 0.061(2) 0.0363(18) -0.0250(18) 0.0292(17) -0.0301(17)
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'
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Au1 Cl1 . . 174.71(2) y
C3 P1 C2 . . 113.13(12) y
C3 P1 C1 . . 107.61(12) y
C2 P1 C1 . . 113.55(13) y
C3 P1 S1 . . 108.67(10) y
C2 P1 S1 . . 103.85(9) y
C1 P1 S1 . . 109.91(9) y
P1 S1 Au1 . . 107.40(4) y
C11 C1 C12 . . 110.8(3) ?
C11 C1 C13 . . 108.7(3) ?
C12 C1 C13 . . 106.5(3) ?
C13' C1 C11' . . 108.1(11) ?
C13' C1 C12' . . 105.1(10) ?
C11' C1 C12' . . 100.3(11) ?
C13' C1 P1 . . 115.4(8) ?
C11 C1 P1 . . 112.9(2) ?
C12 C1 P1 . . 109.55(19) ?
C13 C1 P1 . . 108.1(2) ?
C11' C1 P1 . . 115.3(9) ?
C12' C1 P1 . . 111.2(7) ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C1 C12 H12A . . 109.5 ?
C1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C1 C11' H11D . . 109.5 ?
C1 C11' H11E . . 109.5 ?
H11D C11' H11E . . 109.5 ?
C1 C11' H11F . . 109.5 ?
H11D C11' H11F . . 109.5 ?
H11E C11' H11F . . 109.5 ?
C1 C12' H12D . . 109.5 ?
C1 C12' H12E . . 109.5 ?
H12D C12' H12E . . 109.5 ?
C1 C12' H12F . . 109.5 ?
H12D C12' H12F . . 109.5 ?
H12E C12' H12F . . 109.5 ?
C1 C13' H13D . . 109.5 ?
C1 C13' H13E . . 109.5 ?
H13D C13' H13E . . 109.5 ?
C1 C13' H13F . . 109.5 ?
H13D C13' H13F . . 109.5 ?
H13E C13' H13F . . 109.5 ?
C23 C2 C22 . . 111.9(3) ?
C23 C2 C21 . . 108.9(3) ?
C22 C2 C21 . . 106.8(3) ?
C21' C2 C22' . . 110.0(10) ?
C21' C2 C23' . . 103.9(10) ?
C22' C2 C23' . . 98.8(9) ?
C21' C2 P1 . . 115.5(9) ?
C23 C2 P1 . . 109.6(2) ?
C22 C2 P1 . . 110.93(19) ?
C21 C2 P1 . . 108.6(2) ?
C22' C2 P1 . . 116.1(6) ?
C23' C2 P1 . . 110.6(7) ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C22 H22A . . 109.5 ?
C2 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C2 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C2 C21' H21D . . 109.5 ?
C2 C21' H21E . . 109.5 ?
H21D C21' H21E . . 109.5 ?
C2 C21' H21F . . 109.5 ?
H21D C21' H21F . . 109.5 ?
H21E C21' H21F . . 109.5 ?
C2 C22' H22D . . 109.5 ?
C2 C22' H22E . . 109.5 ?
H22D C22' H22E . . 109.5 ?
C2 C22' H22F . . 109.5 ?
H22D C22' H22F . . 109.5 ?
H22E C22' H22F . . 109.5 ?
C2 C23' H23D . . 109.5 ?
C2 C23' H23E . . 109.5 ?
H23D C23' H23E . . 109.5 ?
C2 C23' H23F . . 109.5 ?
H23D C23' H23F . . 109.5 ?
H23E C23' H23F . . 109.5 ?
C31 C3 C32 . . 110.5(2) ?
C31 C3 P1 . . 113.99(19) ?
C32 C3 P1 . . 117.4(2) ?
C31 C3 H3 . . 104.5 ?
C32 C3 H3 . . 104.5 ?
P1 C3 H3 . . 104.5 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 S1 . 2.2674(8) y
Au1 Cl1 . 2.2762(9) y
P1 C3 . 1.851(3) ?
P1 C2 . 1.873(3) ?
P1 C1 . 1.885(3) ?
P1 S1 . 2.0351(11) y
C1 C13' . 1.510(12) ?
C1 C11 . 1.512(4) ?
C1 C12 . 1.534(4) ?
C1 C13 . 1.555(4) ?
C1 C11' . 1.564(13) ?
C1 C12' . 1.606(12) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C11' H11D . 0.9800 ?
C11' H11E . 0.9800 ?
C11' H11F . 0.9800 ?
C12' H12D . 0.9800 ?
C12' H12E . 0.9800 ?
C12' H12F . 0.9800 ?
C13' H13D . 0.9800 ?
C13' H13E . 0.9800 ?
C13' H13F . 0.9800 ?
C2 C21' . 1.504(12) ?
C2 C23 . 1.508(4) ?
C2 C22 . 1.539(4) ?
C2 C21 . 1.553(4) ?
C2 C22' . 1.587(11) ?
C2 C23' . 1.612(12) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C21' H21D . 0.9800 ?
C21' H21E . 0.9800 ?
C21' H21F . 0.9800 ?
C22' H22D . 0.9800 ?
C22' H22E . 0.9800 ?
C22' H22F . 0.9800 ?
C23' H23D . 0.9800 ?
C23' H23E . 0.9800 ?
C23' H23F . 0.9800 ?
C3 C31 . 1.516(4) ?
C3 C32 . 1.521(4) ?
C3 H3 . 1.0000 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13A Au1 . 0.98 2.71 3.611(3) 153.9 yes
C12 H12C S1 . 0.98 2.78 3.291(4) 113.2 yes
C21 H21B S1 . 0.98 2.72 3.211(5) 111.3 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 P1 S1 Au1 . . . . -51.44(10) y
C2 P1 S1 Au1 . . . . -172.13(9) y
C1 P1 S1 Au1 . . . . 66.07(10) y
C3 P1 C1 C13' . . . . 67.3(10) ?
C2 P1 C1 C13' . . . . -166.7(10) ?
S1 P1 C1 C13' . . . . -50.9(10) ?
C3 P1 C1 C11 . . . . -81.8(3) ?
C2 P1 C1 C11 . . . . 44.2(3) ?
S1 P1 C1 C11 . . . . 160.0(3) ?
C3 P1 C1 C12 . . . . 154.2(3) ?
C2 P1 C1 C12 . . . . -79.8(3) ?
S1 P1 C1 C12 . . . . 36.0(3) ?
C3 P1 C1 C13 . . . . 38.5(2) ?
C2 P1 C1 C13 . . . . 164.5(2) ?
S1 P1 C1 C13 . . . . -79.7(2) ?
C3 P1 C1 C11' . . . . -59.9(10) ?
C2 P1 C1 C11' . . . . 66.1(10) ?
S1 P1 C1 C11' . . . . -178.1(10) ?
C3 P1 C1 C12' . . . . -173.1(9) ?
C2 P1 C1 C12' . . . . -47.1(9) ?
S1 P1 C1 C12' . . . . 68.7(9) ?
C3 P1 C2 C21' . . . . -48.7(10) ?
C1 P1 C2 C21' . . . . -171.8(9) ?
S1 P1 C2 C21' . . . . 68.9(9) ?
C3 P1 C2 C23 . . . . 171.3(3) ?
C1 P1 C2 C23 . . . . 48.2(3) ?
S1 P1 C2 C23 . . . . -71.1(3) ?
C3 P1 C2 C22 . . . . 47.2(3) ?
C1 P1 C2 C22 . . . . -75.8(3) ?
S1 P1 C2 C22 . . . . 164.9(2) ?
C3 P1 C2 C21 . . . . -69.9(3) ?
C1 P1 C2 C21 . . . . 167.1(2) ?
S1 P1 C2 C21 . . . . 47.8(2) ?
C3 P1 C2 C22' . . . . 82.2(8) ?
C1 P1 C2 C22' . . . . -40.9(8) ?
S1 P1 C2 C22' . . . . -160.2(8) ?
C3 P1 C2 C23' . . . . -166.3(8) ?
C1 P1 C2 C23' . . . . 70.7(8) ?
S1 P1 C2 C23' . . . . -48.7(8) ?
C2 P1 C3 C31 . . . . 63.8(2) ?
C1 P1 C3 C31 . . . . -170.0(2) ?
S1 P1 C3 C31 . . . . -51.0(2) ?
C2 P1 C3 C32 . . . . -67.6(3) ?
C1 P1 C3 C32 . . . . 58.6(3) ?
S1 P1 C3 C32 . . . . 177.6(2) ?