#------------------------------------------------------------------------------
#$Date: 2024-05-06 06:23:16 +0200 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023053.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_2023053
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'Târcoveanu, Eliza'
_publ_section_title
;
Crystal structures of ten phosphane chalcogenide complexes of gold(III)
chloride and bromide.
;
_journal_coeditor_code YZ2051
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 355
_journal_page_last 369
_journal_paper_doi 10.1107/S2056989024002032
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au Cl3 (C11 H25 P S)]'
_chemical_formula_moiety 'C11 H25 Au Cl3 P S'
_chemical_formula_sum 'C11 H25 Au Cl3 P S'
_chemical_formula_weight 523.66
_chemical_name_systematic
;
Trichlorido[di-tert-butyl(propan-2-yl)phosphane
sulfide-\kS]gold(III)
;
_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 direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 78.876(3)
_cell_angle_beta 71.456(4)
_cell_angle_gamma 72.702(4)
_cell_formula_units_Z 2
_cell_length_a 8.6034(4)
_cell_length_b 9.7779(4)
_cell_length_c 11.4231(4)
_cell_measurement_reflns_used 31596
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.7543
_cell_measurement_theta_min 2.1901
_cell_volume 864.70(7)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Bruker XP, Version 5.1 (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 0.948
_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 0.0375
_diffrn_reflns_av_unetI/netI 0.0166
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 68815
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.823
_diffrn_reflns_theta_min 2.582
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 9.164
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.57723
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 2.011
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 504
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.641
_refine_diff_density_min -0.931
_refine_ls_extinction_coef 0.00097(14)
_refine_ls_extinction_expression
'F~c~^*^ = kF~c~[1 + 0.001 F~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.078
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 163
_refine_ls_number_reflns 5155
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.078
_refine_ls_R_factor_all 0.0174
_refine_ls_R_factor_gt 0.0157
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.7385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0354
_refine_ls_wR_factor_ref 0.0359
_reflns_number_gt 4939
_reflns_number_total 5155
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2051.cif
_cod_data_source_block 11a
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_original_cell_volume 864.69(7)
_cod_database_code 2023053
_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 0.340
_shelx_estimated_absorpt_t_max 0.528
_shelx_hkl_file
;
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4 8 5 140077. 4449.52
4 8 6 208590. 6246.85
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4 8 6 204770. 6275.50
4 8 6 219581. 6448.60
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4 8 6 209308. 6422.00
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4 8 8 159501. 5507.59
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4 12 4 46795.5 3250.97
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9 9 7 35630.7 2612.61
9 9 7 35069.2 2393.08
9 9 7 39113.7 2485.59
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9 9 8 627.946 588.275
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9 9 8 1029.27 708.276
9 9 9 26572.1 2215.22
9 9 9 22011.5 2080.96
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9 9 10-440.856 684.222
9 9 10-126.505 582.459
9 9 10 29.2730 643.125
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9 9 11 23094.8 2179.93
9 9 11 20273.3 2094.64
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9 10 3 6359.62 1295.91
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9 10 5 14657.8 1788.18
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9 10 6 5432.62 1063.52
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9 10 8 9602.09 1436.66
9 10 8 9912.86 1293.44
9 10 8 12615.0 1545.81
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10 -2 7 17115.7 1916.77
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10 -2 7 13692.5 1938.87
10 -2 8 24430.5 2314.20
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10 -1 1 34746.7 2710.73
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10 -1 4 3878.11 1131.66
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10 -1 9 36768.3 2805.18
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10 0 -2 4155.14 1153.65
10 0 -2 4798.98 1248.74
10 0 -2 5322.82 1394.95
10 0 -1 4161.33 1184.68
10 0 -1 4378.78 1148.38
10 0 -1 2160.36 920.687
10 0 0 10762.2 1618.70
10 0 0 10440.5 1555.58
10 0 0 10458.8 1710.49
10 0 1 12565.1 1738.00
10 0 1 9268.05 1425.92
10 0 1 14460.8 1963.96
10 0 2 9608.90 1422.42
10 0 2 12071.3 1849.99
10 0 2 9388.27 1701.62
10 0 3 13886.7 1661.55
10 0 3 15232.0 2043.16
10 0 3 16789.2 2107.97
10 0 4 14709.4 1458.22
10 0 4 14208.7 1993.46
10 0 4 17221.2 2165.36
10 0 5 1930.17 651.767
10 0 5 696.973 838.086
10 0 5 584.992 696.569
10 0 6 17864.3 1709.49
10 0 6 12945.2 1896.10
10 0 6 12456.6 1850.23
10 0 7 449.858 605.690
10 0 7 1259.24 1006.40
10 0 7-75.6489 863.372
10 0 8 6906.75 1217.02
10 0 8 8326.74 1573.61
10 0 8 8130.11 1584.50
10 0 9-154.373 668.013
10 0 9 70.0816 735.972
10 0 9-372.898 809.939
10 0 9 596.433 840.587
10 0 10 11028.0 1592.03
10 0 10 9905.10 1734.61
10 0 10 9258.83 1658.18
10 0 11 903.834 821.000
10 1 -4 45291.4 3556.78
10 1 -3 418.143 856.435
10 1 -3 2042.37 960.627
10 1 -2 57626.3 3862.97
10 1 -2 59051.2 3764.80
10 1 -2 58789.8 3759.76
10 1 -2 63831.7 4186.81
10 1 -1 1362.88 892.271
10 1 -1 1612.69 846.235
10 1 -1 511.528 593.723
10 1 -1 52.8371 757.784
10 1 0 15787.0 1984.79
10 1 0 17334.1 1952.63
10 1 0 17670.8 1940.26
10 1 0 17437.4 2150.97
10 1 1 4587.70 1160.00
10 1 1 2665.91 861.699
10 1 1 3658.33 1181.11
10 1 2 17116.0 1978.76
10 1 2 22439.5 2081.45
10 1 2 18576.9 2202.87
10 1 2 21600.5 2402.07
10 1 2 21495.1 2308.78
10 1 3 5699.93 1128.18
10 1 3 5153.59 1413.17
10 1 3 3880.56 1130.37
10 1 4 33927.4 2925.09
10 1 4 37051.6 3076.46
10 1 5 4095.73 1213.33
10 1 5 6978.62 1452.99
10 1 6 64858.8 4086.42
10 1 6 65410.1 4098.69
10 1 7 6718.33 1481.14
10 1 7 6521.77 1298.47
10 1 8 20135.6 2328.55
10 1 8 20031.7 2293.94
10 1 8 21457.4 2386.20
10 1 9 6523.81 1475.15
10 1 9 5669.73 1268.91
10 1 9 4316.90 1192.37
10 1 10 13294.3 1917.92
10 1 10 10375.1 1753.40
10 1 10 11854.7 1834.44
10 1 11 10876.9 1859.00
10 2 -4 37625.4 3340.30
10 2 -3 9088.90 1665.67
10 2 -2 34064.5 3008.51
10 2 -2 34006.9 2799.30
10 2 -2 33607.2 2960.14
10 2 -2 36612.9 3192.80
10 2 -1 19202.0 2238.99
10 2 -1 15439.3 1841.04
10 2 -1 14738.3 1914.10
10 2 -1 20780.7 2374.90
10 2 0 14940.0 1928.87
10 2 0 14069.6 1785.24
10 2 0 11496.0 1682.74
10 2 0 15125.4 2030.57
10 2 1 23702.0 2346.31
10 2 1 21064.0 2068.86
10 2 1 18700.0 2010.59
10 2 1 19224.6 2212.04
10 2 2 5133.89 1260.19
10 2 2 6132.95 1165.19
10 2 2 7485.14 1453.25
10 2 2 7206.74 1427.35
10 2 2 10132.0 1682.30
10 2 3 6692.39 1414.50
10 2 3 5848.64 1383.82
10 2 4 10065.4 1628.77
10 2 4 8964.50 1589.12
10 2 5 14371.5 1858.45
10 2 5 14712.1 1932.03
10 2 6 11634.1 1759.96
10 2 6 12625.5 1901.80
10 2 7 28416.6 2622.00
10 2 7 25273.2 2526.30
10 2 8 2773.86 1017.68
10 2 8 4329.44 1235.52
10 2 8 2804.71 1012.85
10 2 9 46013.4 3442.95
10 2 9 46664.9 3464.18
10 2 9 48309.0 3552.42
10 2 10 1785.11 907.784
10 2 10 1257.61 834.396
10 2 10 1654.88 999.327
10 2 11 8776.57 1666.84
10 2 11 7274.60 1540.58
10 3 -4-1337.71 1066.41
10 3 -3 9678.63 1778.50
10 3 -3 14142.9 2091.95
10 3 -2 898.561 916.869
10 3 -2 1657.46 748.646
10 3 -2 825.983 742.112
10 3 -2-318.130 914.022
10 3 -1 40279.2 3262.84
10 3 -1 40245.0 2941.72
10 3 -1 33483.9 2958.88
10 3 -1 37603.2 3200.24
10 3 0 3254.56 1178.55
10 3 0 3349.56 981.352
10 3 0 3082.40 980.335
10 3 0 6823.44 1487.33
10 3 1 41534.9 3202.14
10 3 1 41133.4 2847.34
10 3 1 36195.2 2874.22
10 3 1 44879.0 3342.76
10 3 2 13199.0 1812.48
10 3 2 12963.8 1915.56
10 3 2 10751.9 1713.10
10 3 3 10868.6 1595.49
10 3 3 9399.81 1543.36
10 3 3 6068.14 1323.57
10 3 4 14715.9 1870.72
10 3 4 13988.5 1917.68
10 3 5 602.436 635.804
10 3 5 2199.19 969.767
10 3 6 11115.3 1655.03
10 3 6 11387.9 1726.33
10 3 7 1983.95 1035.06
10 3 7 3229.85 1155.94
10 3 7 3500.73 1171.81
10 3 8 11830.6 1710.29
10 3 8 10324.2 1681.65
10 3 8 15261.7 2073.97
10 3 9 14435.1 1913.79
10 3 9 15214.3 2019.71
10 3 9 14883.4 2036.22
10 3 10 16772.0 2072.05
10 3 10 18208.6 2208.29
10 3 10 18308.8 2282.84
10 3 11 7095.86 1501.11
10 3 11 9253.29 1659.68
10 3 11 8228.69 1614.10
10 4 -3 2041.08 1068.85
10 4 -3 2360.22 1055.16
10 4 -2 33297.4 3031.06
10 4 -2 33336.7 2724.20
10 4 -2 34177.2 3113.42
10 4 -2 34692.9 3131.96
10 4 -1 2422.41 1047.24
10 4 -1 2083.56 785.658
10 4 -1 4085.25 1211.12
10 4 -1 3739.59 1171.72
10 4 0 36607.1 3068.14
10 4 0 37534.6 2774.29
10 4 0 31632.7 2873.34
10 4 0 38842.4 3152.22
10 4 1 3156.59 1000.16
10 4 1 5098.86 1270.59
10 4 1 3040.26 1016.32
10 4 2 62174.9 3893.68
10 4 2 60200.6 3885.91
10 4 2 54275.6 3668.52
10 4 3 2102.64 1007.70
10 4 3 3099.18 1023.42
10 4 3 1802.36 973.153
10 4 4 73085.7 4014.96
10 4 4 74099.2 4264.76
10 4 5-242.003 807.985
10 4 5 426.613 757.614
10 4 6 31763.2 2622.61
10 4 6 32370.1 2786.41
10 4 7-1308.33 928.952
10 4 7-194.074 800.151
10 4 7-801.710 892.636
10 4 8 17733.7 2023.69
10 4 8 23244.1 2355.14
10 4 8 17115.3 2189.26
10 4 9 1151.72 786.564
10 4 9 1120.74 891.440
10 4 9-21.0839 898.083
10 4 10 35430.2 2993.90
10 4 10 38217.0 3108.36
10 4 10 39800.0 3347.87
10 4 11 1497.97 801.920
10 4 11 1290.49 839.310
10 4 12 54270.3 3827.70
10 5 -3 4661.85 1239.44
10 5 -2 28042.6 2402.68
10 5 -2 32267.9 3016.00
10 5 -2 19038.3 2441.09
10 5 -2 22780.5 2562.34
10 5 -1 4840.67 1080.73
10 5 -1 1740.36 849.758
10 5 -1 2935.74 1115.78
10 5 -1 5040.18 1330.15
10 5 0 8847.31 1597.41
10 5 0 11188.4 1848.34
10 5 0 10527.0 1674.92
10 5 1 5044.49 1214.43
10 5 1 6813.95 1487.80
10 5 1 6819.36 1351.12
10 5 2 29603.0 2666.06
10 5 2 26355.8 2505.56
10 5 3 8904.76 1499.96
10 5 3 8330.90 1466.01
10 5 4 34587.6 2660.33
10 5 4 31801.4 2729.48
10 5 5 15248.7 1797.02
10 5 5 12380.5 1775.77
10 5 6 12283.9 1649.03
10 5 6 13758.4 1796.15
10 5 7 16461.4 1920.34
10 5 7 15393.1 1947.52
10 5 7 18158.7 2209.39
10 5 8 3210.16 980.071
10 5 8 1955.87 903.992
10 5 8 1994.49 972.378
10 5 9 3700.91 1055.26
10 5 9 3831.63 1157.27
10 5 9 3148.10 1107.19
10 5 10 624.350 700.712
10 5 10 2190.36 1025.34
10 5 10-97.5545 577.609
10 5 10 535.692 815.624
10 5 11 5653.38 1280.35
10 5 11 5927.78 1402.34
10 5 11 4629.02 1084.00
10 5 11 5837.00 1417.14
10 5 12 1526.32 772.364
10 6 -3 49207.9 3049.87
10 6 -3 43740.5 3570.09
10 6 -2-455.315 834.562
10 6 -2 1161.37 687.209
10 6 -2 681.287 871.443
10 6 -2 1223.08 1025.34
10 6 -1 45619.7 3049.24
10 6 -1 42761.5 3455.65
10 6 -1 46606.0 2968.66
10 6 -1 45649.3 3695.55
10 6 -1 47173.8 3046.99
10 6 -1 42102.5 3278.42
10 6 0 4898.12 1139.81
10 6 0 4621.37 1258.65
10 6 0 3500.76 1040.59
10 6 0 2534.35 815.177
10 6 0 4631.78 1310.84
10 6 0 3138.41 1094.12
10 6 1 34099.6 2932.34
10 6 1 37690.8 2635.68
10 6 1 32473.2 2968.22
10 6 1 31970.2 2484.64
10 6 1 32203.0 2801.50
10 6 2 6702.29 1400.34
10 6 2 4738.61 1045.72
10 6 2 6716.66 1160.54
10 6 2 5210.01 1216.02
10 6 3 7004.14 1392.27
10 6 3 9300.61 1372.73
10 6 3 8597.88 1518.80
10 6 3 11551.5 1435.86
10 6 4 13112.4 1610.57
10 6 4 11963.7 1532.84
10 6 4 9498.09 1544.43
10 6 4 11171.9 1395.25
10 6 5 33164.8 2481.45
10 6 5 32897.4 2512.74
10 6 5 30353.0 2648.11
10 6 5 36187.8 2418.11
10 6 6 7427.80 1256.94
10 6 6 6634.03 1251.88
10 6 6 4198.04 1095.96
10 6 7 34743.0 2660.92
10 6 7 41067.3 3063.13
10 6 7 36793.4 2349.61
10 6 7 33411.8 2965.93
10 6 8 8845.47 1256.20
10 6 8 7313.92 1302.91
10 6 8 10360.0 1650.21
10 6 8 10316.5 1754.36
10 6 9 32194.1 2578.87
10 6 9 25709.2 2499.08
10 6 9 26239.6 2145.94
10 6 9 27892.0 2754.76
10 6 10 13911.0 1672.98
10 6 10 16236.1 1927.69
10 6 10 10998.4 1705.50
10 6 10 12728.9 1982.76
10 6 11 4977.32 1105.27
10 6 11 5482.17 1209.36
10 6 11 3799.02 1216.64
10 6 12 11700.6 1758.86
10 7 -3 15292.0 1777.71
10 7 -3 17869.9 2261.57
10 7 -2 20174.1 2036.77
10 7 -2 19397.7 2292.13
10 7 -1 29789.7 2531.96
10 7 -1 30014.0 2867.83
10 7 -1 34413.2 2598.09
10 7 -1 26871.0 2367.44
10 7 -1 24503.9 2742.24
10 7 -1 31345.2 2795.27
10 7 0 30325.8 2487.64
10 7 0 23814.7 2543.33
10 7 0 28250.1 2386.45
10 7 0 31855.8 3032.70
10 7 0 31872.1 2532.56
10 7 0 29405.2 2711.62
10 7 1 25074.1 2202.27
10 7 1 23950.8 2516.07
10 7 1 25252.1 2241.95
10 7 1 27752.9 2331.20
10 7 1 25735.0 2729.67
10 7 1 22372.2 2249.01
10 7 2 35625.2 2496.19
10 7 2 29467.7 2709.46
10 7 2 33113.8 2533.74
10 7 2 31246.3 2439.09
10 7 2 30864.0 2630.11
10 7 3 12765.1 1804.08
10 7 3 12693.2 1600.55
10 7 3 12064.1 1539.26
10 7 4 32496.7 2495.00
10 7 4 35884.4 2835.91
10 7 4 32623.0 2417.86
10 7 5 6852.93 1205.21
10 7 5 6940.27 1197.75
10 7 5 7252.09 1420.27
10 7 5 5922.88 1084.24
10 7 6 24502.7 2158.32
10 7 6 29117.8 2337.39
10 7 6 28286.9 2536.50
10 7 6 30601.9 2214.78
10 7 7 6859.23 1193.02
10 7 7 4949.07 932.796
10 7 7 4974.27 1032.79
10 7 7 4147.86 1141.20
10 7 7 3947.79 857.564
10 7 7 5897.77 1371.25
10 7 8 49962.6 3079.19
10 7 8 52186.6 3179.61
10 7 8 46840.8 3298.40
10 7 8 52134.2 2958.89
10 7 8 43727.4 3450.32
10 7 9 3561.57 907.318
10 7 9 3981.25 1115.14
10 7 9 4555.22 1173.39
10 7 9 5166.85 1332.41
10 7 10 38586.0 2820.10
10 7 10 39722.2 3086.12
10 7 10 35511.5 2680.17
10 7 10 35997.5 3192.52
10 7 11 4298.54 1072.78
10 7 11 2636.76 940.988
10 7 11 3853.28 1088.43
10 7 12 26485.4 2486.30
10 8 -1 896.377 941.057
10 8 -1 522.911 643.914
10 8 0 37857.9 2812.43
10 8 0 34351.0 2994.68
10 8 0 40531.0 2935.67
10 8 0 37837.8 2903.57
10 8 1 2494.46 866.379
10 8 1 2137.55 942.316
10 8 1 4793.43 1059.07
10 8 1 4153.66 1301.85
10 8 1 3591.24 1037.00
10 8 1 4178.10 1083.69
10 8 2 36896.5 2618.72
10 8 2 34929.6 2903.63
10 8 2 35005.3 2742.31
10 8 2 40969.1 2836.08
10 8 3 4901.54 1235.93
10 8 3 7659.21 1327.49
10 8 4 20190.3 2045.87
10 8 4 20261.8 2129.72
10 8 4 18612.2 1890.59
10 8 5 3523.27 1033.49
10 8 5 3598.10 1075.28
10 8 5 4192.21 927.092
10 8 6 8006.96 1352.58
10 8 6 5026.65 1213.43
10 8 6 7241.57 1213.96
10 8 7 3733.87 996.929
10 8 7 3491.32 1037.94
10 8 7 4519.04 971.456
10 8 8 10326.7 1452.51
10 8 8 9755.65 1363.30
10 8 8 8662.01 1473.92
10 8 8 8238.26 1163.56
10 8 8 7634.15 1493.33
10 8 9 8236.25 1324.44
10 8 9 8107.28 1437.34
10 8 9 8132.96 1263.53
10 8 9 6194.87 1449.20
10 8 10 10760.6 1644.25
10 8 10 12658.4 1621.59
10 8 11 19048.4 2190.53
10 8 11 20651.6 2117.95
10 9 0 1096.56 832.625
10 9 1 30389.2 2487.30
10 9 1 30198.1 2727.65
10 9 2 249.805 592.450
10 9 2 1015.84 738.798
10 9 2 471.835 627.314
10 9 2 671.163 613.012
10 9 3 63829.6 3487.50
10 9 3 60147.5 3704.55
10 9 4 1146.25 673.405
10 9 4 536.518 737.030
10 9 5 60107.2 3620.78
10 9 5 61142.5 3674.55
10 9 5 57982.4 3384.19
10 9 6 1359.56 807.943
10 9 6 2030.06 860.120
10 9 6 1632.86 785.071
10 9 7 41413.1 2903.46
10 9 7 35103.6 2770.83
10 9 7 39182.5 2660.67
10 9 8 3205.46 929.307
10 9 8 3627.40 1040.08
10 9 8 2702.97 824.655
10 9 8 3861.00 1206.43
10 9 9 14481.3 1713.49
10 9 9 14120.1 1810.45
10 9 9 15760.5 1763.11
10 9 9 16321.4 2154.97
10 9 10 3099.93 975.742
10 9 10 3924.42 1101.29
10 9 10 2918.76 907.031
10 9 11 29139.1 2381.49
10 9 11 26968.4 2541.16
10 10 1 15521.4 1959.61
10 10 2 12525.1 1612.43
10 10 2 9161.37 1466.03
10 10 3 17186.2 1829.58
10 10 4 16638.2 1918.27
10 10 5 25793.8 2289.27
10 10 6 23927.7 2263.00
10 10 6 25675.2 2269.96
10 10 7 18658.9 2029.77
10 10 7 16279.4 1777.78
10 10 8 16829.4 2138.35
10 11 7 4755.36 1072.44
11 -2 6 10591.6 1589.86
11 -1 1 62259.3 3925.76
11 -1 2 2828.61 962.786
11 -1 3 51973.0 3401.88
11 -1 3 52163.6 3869.63
11 -1 4 6476.03 1417.79
11 -1 5 29819.7 2886.69
11 -1 6 3680.05 938.538
11 -1 7 17413.9 1930.94
11 0 1 34855.6 2873.33
11 0 2 26104.4 2443.64
11 0 3 34287.4 2774.99
11 0 3 41649.3 3471.23
11 0 4 30083.3 2963.65
11 0 5 6033.77 1409.55
11 0 6 20929.7 1964.07
11 0 6 22891.6 2623.02
11 0 7 2227.00 849.513
11 1 1 2960.11 1086.30
11 1 1 2273.59 945.002
11 1 2 22256.3 2241.22
11 1 3 7719.66 1559.57
11 1 3 10081.2 1817.20
11 1 4 42860.8 3462.05
11 1 4 38902.4 3362.35
11 1 5 13381.4 2012.20
11 1 5 10753.2 1856.54
11 1 6 31417.8 2973.97
11 1 6 32247.8 3023.01
11 1 7 14380.7 2077.63
11 1 7 15115.2 2158.86
11 2 -1 45043.6 3359.92
11 2 0 7430.22 1422.73
11 2 1 47871.4 3554.37
11 2 1 45213.3 3238.45
11 2 1 44862.4 3608.81
11 2 2 3057.96 1074.21
11 2 3 59887.6 4046.76
11 2 3 53732.2 3947.91
11 2 4-1103.73 932.116
11 2 4-114.944 796.648
11 2 5 76804.6 4586.37
11 2 5 70177.9 4555.10
11 2 6-202.757 924.228
11 2 6-730.421 1015.32
11 2 7 74037.4 4502.28
11 2 7 62927.3 4249.90
11 2 8 534.919 936.541
11 2 8 89.9983 982.157
11 2 9 46389.8 3698.72
11 3 -1 39646.2 3267.49
11 3 0 9169.76 1683.29
11 3 1 48541.7 3587.45
11 3 1 42373.4 3510.18
11 3 2 14509.4 2022.02
11 3 2 16501.2 2206.58
11 3 3 22476.8 2552.75
11 3 4 7912.18 1520.63
11 3 4 11822.9 1900.55
11 3 5 17322.3 2160.31
11 3 5 13818.0 2040.81
11 3 6 12528.0 1877.42
11 3 6 10790.6 1898.99
11 3 7 15111.8 2019.90
11 3 7 17437.3 2258.30
11 3 8 27550.4 2707.73
11 3 8 24796.9 2662.34
11 3 9 23026.7 2533.42
11 3 9 24618.7 2707.07
11 4 -1 1262.40 925.239
11 4 0 46239.4 3607.62
11 4 0 47870.0 3766.40
11 4 1 563.738 691.772
11 4 1 2563.87 1170.44
11 4 2 59372.0 4001.63
11 4 2 58117.6 4013.28
11 4 3 864.481 893.615
11 4 4 59569.2 3855.57
11 4 4 61744.5 4117.92
11 4 5 13609.8 1872.37
11 4 5 8964.21 1688.18
11 4 6 39305.8 3138.96
11 4 6 39431.9 3277.73
11 4 7 8542.19 1627.45
11 4 7 9764.94 1746.81
11 4 8 35430.3 3163.56
11 4 8 26526.6 2617.39
11 4 9 21280.8 2449.67
11 5 0 19375.8 2421.46
11 5 0 20363.2 2445.96
11 5 1 24723.3 2658.88
11 5 1 24776.4 2678.31
11 5 2 20397.7 2359.39
11 5 2 13717.8 1965.99
11 5 3 74687.0 4513.99
11 5 3 74718.6 4561.22
11 5 4 29883.1 2628.16
11 5 4 26158.3 2664.88
11 5 5 63182.8 3885.58
11 5 5 65686.9 4205.98
11 5 6 8783.00 1557.12
11 5 6 9165.68 1733.09
11 5 7 45319.6 3276.60
11 5 7 40336.5 3343.76
11 5 8-369.461 948.638
11 5 8 1568.26 877.641
11 5 9 24972.4 2490.74
11 5 10 5598.20 1378.30
11 6 0 5549.95 1447.34
11 6 1 17412.1 2204.60
11 6 2 2274.76 1010.52
11 6 2 1044.33 920.282
11 6 3 31862.7 2941.81
11 6 4 1005.97 966.257
11 6 5 37184.9 2860.14
11 6 5 34310.6 2988.82
11 6 6 15220.1 1871.91
11 6 6 16939.1 2156.32
11 6 7 52081.7 3481.86
11 6 7 49479.2 3631.25
11 6 8 23266.5 2321.14
11 6 8 19975.8 2347.42
11 6 9 13822.8 1835.76
11 6 10 18799.3 2225.98
11 7 0 42078.0 3344.04
11 7 1 8441.63 1570.46
11 7 2 43458.8 3420.20
11 7 3-1045.39 1039.20
11 7 3-878.020 834.261
11 7 3 1427.35 830.896
11 7 4 55022.8 3443.37
11 7 4 46761.3 3514.63
11 7 4 51144.5 3189.99
11 7 5 521.336 686.657
11 7 5 1718.93 1061.26
11 7 6 67972.7 3850.78
11 7 6 63608.4 4057.11
11 7 7 516.403 731.229
11 7 7 1493.18 981.983
11 7 8 73743.3 4061.50
11 7 8 66089.4 4220.47
11 7 9 322.976 670.785
11 7 9 1963.70 772.956
11 7 10 60160.5 3747.23
11 7 10 57759.6 3445.60
11 7 11 7398.48 1414.87
11 8 4 27210.9 2364.05
11 8 5 17122.9 2083.94
11 8 5 19664.0 1959.37
11 8 6 9782.29 1658.98
11 8 6 9354.31 1377.31
11 8 7 16637.7 2053.22
11 8 7 19991.8 1891.09
11 8 8 10095.3 1666.02
11 8 10 15704.5 1838.99
11 9 6 8519.95 1557.86
11 9 6 9785.86 1452.76
11 9 7 29644.4 2708.19
11 9 7 28632.0 2343.83
12 7 6 32222.8 2766.15
;
_shelx_hkl_checksum 14537
_shelx_res_file
;
TITL Eing in P-1
shelx.res
created by SHELXL-2019/3 at 12:22:20 on 06-Nov-2023
CELL 0.71073 8.603350 9.777890 11.423091 78.8756 71.4555 72.7017
ZERR 2.00 0.0004 0.0004 0.0004 0.003 0.004 0.004
LATT 1
SFAC C H P S Cl Au
UNIT 22.00 50.00 2.00 2.00 6.00 2.00
L.S. 6
FMAP 2
PLAN 10
OMIT 0 1 0
OMIT 2 3 1
TEMP -173
SIZE 0.15 0.15 0.08
ACTA 60
CONF 2.35
BOND $H
HTAB C13 AU1
HTAB C23 S1
HTAB C12 S1
HTAB C3 CL3
HTAB C12 CL2
EQIV $1 1-x,1-y,1-z
HTAB C13 CL2_$1
EQIV $2 1-x,1-y,-z
RTAB CONT S1 S1_$2
WGHT 0.016800 0.738500
EXTI 0.000971
FVAR 4.21646
AU1 6 0.464761 0.350143 0.240715 11.00000 0.01600 0.01034 =
0.01333 -0.00404 -0.00561 0.00004
CL1 5 0.536367 0.121787 0.341267 11.00000 0.03331 0.01250 =
0.02715 -0.00033 -0.01649 -0.00151
CL2 5 0.732422 0.371507 0.212216 11.00000 0.01566 0.02054 =
0.02448 -0.00704 -0.00744 0.00003
CL3 5 0.205421 0.317343 0.258151 11.00000 0.01948 0.01441 =
0.03376 -0.00533 -0.00884 -0.00423
S1 4 0.406240 0.580357 0.134646 11.00000 0.01571 0.01195 =
0.01053 -0.00305 -0.00253 -0.00038
P1 3 0.215748 0.722815 0.247122 11.00000 0.01002 0.00913 =
0.00972 -0.00143 -0.00349 -0.00157
C1 1 0.256786 0.709310 0.401288 11.00000 0.01213 0.01368 =
0.01037 -0.00265 -0.00491 -0.00058
C2 1 0.227698 0.899565 0.150539 11.00000 0.01589 0.01112 =
0.01137 0.00059 -0.00394 -0.00402
C3 1 0.011852 0.679914 0.272904 11.00000 0.01182 0.01219 =
0.02091 0.00080 -0.00740 -0.00405
AFIX 13
H3 2 0.028473 0.577669 0.311603 11.00000 -1.20000
AFIX 0
C11 1 0.156618 0.844516 0.469029 11.00000 0.01735 0.01667 =
0.01456 -0.00670 -0.00407 0.00005
AFIX 137
H11A 2 0.175463 0.830339 0.551228 11.00000 -1.50000
H11B 2 0.035482 0.860654 0.478365 11.00000 -1.50000
H11C 2 0.195308 0.928404 0.420505 11.00000 -1.50000
AFIX 0
C12 1 0.445799 0.688377 0.386255 11.00000 0.01212 0.01936 =
0.01759 -0.00525 -0.00663 -0.00077
AFIX 137
H12A 2 0.464884 0.674279 0.468368 11.00000 -1.50000
H12B 2 0.481411 0.773860 0.338457 11.00000 -1.50000
H12C 2 0.511838 0.603622 0.342337 11.00000 -1.50000
AFIX 0
C13 1 0.202275 0.577120 0.482350 11.00000 0.01853 0.01449 =
0.01149 -0.00029 -0.00496 -0.00148
AFIX 137
H13A 2 0.261577 0.491274 0.438534 11.00000 -1.50000
H13B 2 0.079670 0.592422 0.499118 11.00000 -1.50000
H13C 2 0.230881 0.563523 0.560995 11.00000 -1.50000
AFIX 0
C21 1 0.257257 0.883383 0.012981 11.00000 0.02684 0.01697 =
0.01276 0.00173 -0.00654 -0.00734
AFIX 137
H21A 2 0.249579 0.978272 -0.035494 11.00000 -1.50000
H21B 2 0.170971 0.841459 0.005595 11.00000 -1.50000
H21C 2 0.370012 0.820130 -0.018603 11.00000 -1.50000
AFIX 0
C22 1 0.061498 1.015414 0.193590 11.00000 0.01857 0.01129 =
0.02052 0.00038 -0.00740 -0.00115
AFIX 137
H22A 2 0.073803 1.109141 0.148052 11.00000 -1.50000
H22B 2 0.036261 1.020447 0.282805 11.00000 -1.50000
H22C 2 -0.031281 0.990337 0.177297 11.00000 -1.50000
AFIX 0
C23 1 0.376845 0.948510 0.159643 11.00000 0.01980 0.01666 =
0.01792 -0.00005 -0.00342 -0.00857
AFIX 137
H23A 2 0.481893 0.873138 0.135293 11.00000 -1.50000
H23B 2 0.357471 0.966281 0.245317 11.00000 -1.50000
H23C 2 0.386403 1.037364 0.104132 11.00000 -1.50000
AFIX 0
C31 1 -0.028068 0.678995 0.151346 11.00000 0.02436 0.02458 =
0.02819 0.00230 -0.01689 -0.01052
AFIX 137
H31A 2 -0.116373 0.627857 0.168074 11.00000 -1.50000
H31B 2 0.074582 0.630193 0.092018 11.00000 -1.50000
H31C 2 -0.067901 0.778349 0.116337 11.00000 -1.50000
AFIX 0
C32 1 -0.143094 0.764993 0.365005 11.00000 0.00956 0.01985 =
0.02826 0.00073 -0.00326 -0.00266
AFIX 137
H32A 2 -0.166224 0.867347 0.333210 11.00000 -1.50000
H32B 2 -0.120054 0.753022 0.445560 11.00000 -1.50000
H32C 2 -0.241804 0.728860 0.374972 11.00000 -1.50000
AFIX 0
HKLF 4
REM Eing in P-1
REM wR2 = 0.0359, GooF = S = 1.078, Restrained GooF = 1.078 for all data
REM R1 = 0.0157 for 4939 Fo > 4sig(Fo) and 0.0174 for all 5155 data
REM 163 parameters refined using 0 restraints
END
WGHT 0.0168 0.7385
REM Highest difference peak 1.641, deepest hole -0.931, 1-sigma level 0.103
Q1 1 0.4701 0.2598 0.2639 11.00000 0.05 1.64
Q2 1 0.4614 0.4393 0.2300 11.00000 0.05 0.80
Q3 1 0.3622 0.4566 0.2491 11.00000 0.05 0.64
Q4 1 0.5344 0.4380 0.2439 11.00000 0.05 0.61
Q5 1 0.3568 0.3619 0.2462 11.00000 0.05 0.59
Q6 1 0.5795 0.2530 0.2220 11.00000 0.05 0.52
Q7 1 0.6004 0.3526 0.2353 11.00000 0.05 0.49
Q8 1 0.4392 0.4530 0.1498 11.00000 0.05 0.49
Q9 1 0.1409 0.9512 0.1743 11.00000 0.05 0.47
Q10 1 0.3432 0.6892 0.4020 11.00000 0.05 0.46
;
_shelx_res_checksum 36360
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.46476(2) 0.35014(2) 0.24072(2) 0.01322(3) Uani d 1 . .
Cl Cl1 0.53637(8) 0.12179(5) 0.34127(5) 0.02358(11) Uani d 1 . .
Cl Cl2 0.73242(6) 0.37151(5) 0.21222(5) 0.02016(10) Uani d 1 . .
Cl Cl3 0.20542(7) 0.31734(5) 0.25815(5) 0.02182(10) Uani d 1 . .
S S1 0.40624(6) 0.58036(5) 0.13465(4) 0.01345(9) Uani d 1 . .
P P1 0.21575(6) 0.72281(5) 0.24712(4) 0.00958(8) Uani d 1 . .
C C1 0.2568(2) 0.7093(2) 0.40129(16) 0.0120(3) Uani d 1 . .
C C2 0.2277(2) 0.8996(2) 0.15054(16) 0.0129(3) Uani d 1 . .
C C3 0.0119(2) 0.6799(2) 0.27290(18) 0.0144(4) Uani d 1 . .
H H3 0.028473 0.577669 0.311603 0.017 Uiso calc 1 . .
C C11 0.1566(3) 0.8445(2) 0.46903(18) 0.0166(4) Uani d 1 . .
H H11A 0.175463 0.830339 0.551228 0.025 Uiso calc 1 . .
H H11B 0.035482 0.860654 0.478365 0.025 Uiso calc 1 . .
H H11C 0.195308 0.928404 0.420505 0.025 Uiso calc 1 . .
C C12 0.4458(2) 0.6884(2) 0.38625(18) 0.0160(4) Uani d 1 . .
H H12A 0.464884 0.674279 0.468368 0.024 Uiso calc 1 . .
H H12B 0.481411 0.773860 0.338457 0.024 Uiso calc 1 . .
H H12C 0.511838 0.603622 0.342337 0.024 Uiso calc 1 . .
C C13 0.2023(3) 0.5771(2) 0.48235(17) 0.0154(4) Uani d 1 . .
H H13A 0.261577 0.491274 0.438534 0.023 Uiso calc 1 . .
H H13B 0.079670 0.592422 0.499118 0.023 Uiso calc 1 . .
H H13C 0.230881 0.563523 0.560995 0.023 Uiso calc 1 . .
C C21 0.2573(3) 0.8834(2) 0.01298(18) 0.0187(4) Uani d 1 . .
H H21A 0.249579 0.978272 -0.035494 0.028 Uiso calc 1 . .
H H21B 0.170971 0.841459 0.005595 0.028 Uiso calc 1 . .
H H21C 0.370012 0.820130 -0.018603 0.028 Uiso calc 1 . .
C C22 0.0615(3) 1.0154(2) 0.19359(19) 0.0172(4) Uani d 1 . .
H H22A 0.073803 1.109141 0.148052 0.026 Uiso calc 1 . .
H H22B 0.036261 1.020447 0.282805 0.026 Uiso calc 1 . .
H H22C -0.031281 0.990337 0.177297 0.026 Uiso calc 1 . .
C C23 0.3768(3) 0.9485(2) 0.15964(19) 0.0179(4) Uani d 1 . .
H H23A 0.481893 0.873138 0.135293 0.027 Uiso calc 1 . .
H H23B 0.357471 0.966281 0.245317 0.027 Uiso calc 1 . .
H H23C 0.386403 1.037364 0.104132 0.027 Uiso calc 1 . .
C C31 -0.0281(3) 0.6790(2) 0.1513(2) 0.0231(4) Uani d 1 . .
H H31A -0.116373 0.627857 0.168074 0.035 Uiso calc 1 . .
H H31B 0.074582 0.630193 0.092018 0.035 Uiso calc 1 . .
H H31C -0.067901 0.778349 0.116337 0.035 Uiso calc 1 . .
C C32 -0.1431(3) 0.7650(2) 0.3650(2) 0.0204(4) Uani d 1 . .
H H32A -0.166224 0.867347 0.333210 0.031 Uiso calc 1 . .
H H32B -0.120054 0.753022 0.445560 0.031 Uiso calc 1 . .
H H32C -0.241804 0.728860 0.374972 0.031 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 0.01600(5) 0.01034(4) 0.01333(4) 0.00004(3) -0.00561(3) -0.00404(2)
Cl1 0.0333(3) 0.0125(2) 0.0272(2) -0.00151(19) -0.0165(2) -0.00033(18)
Cl2 0.0157(2) 0.0205(2) 0.0245(2) 0.00003(18) -0.00744(18) -0.00704(18)
Cl3 0.0195(2) 0.0144(2) 0.0338(3) -0.00423(18) -0.0088(2) -0.00533(18)
S1 0.0157(2) 0.0119(2) 0.01053(18) -0.00038(16) -0.00253(16) -0.00305(15)
P1 0.0100(2) 0.00913(19) 0.00972(19) -0.00157(16) -0.00349(16) -0.00143(15)
C1 0.0121(9) 0.0137(8) 0.0104(7) -0.0006(7) -0.0049(6) -0.0026(6)
C2 0.0159(9) 0.0111(8) 0.0114(8) -0.0040(7) -0.0039(7) 0.0006(6)
C3 0.0118(9) 0.0122(8) 0.0209(9) -0.0040(7) -0.0074(7) 0.0008(7)
C11 0.0174(10) 0.0167(9) 0.0146(8) 0.0000(7) -0.0041(7) -0.0067(7)
C12 0.0121(9) 0.0194(9) 0.0176(9) -0.0008(7) -0.0066(7) -0.0053(7)
C13 0.0185(10) 0.0145(9) 0.0115(8) -0.0015(7) -0.0050(7) -0.0003(6)
C21 0.0268(11) 0.0170(9) 0.0128(8) -0.0073(8) -0.0065(8) 0.0017(7)
C22 0.0186(10) 0.0113(8) 0.0205(9) -0.0012(7) -0.0074(8) 0.0004(7)
C23 0.0198(10) 0.0167(9) 0.0179(9) -0.0086(8) -0.0034(7) 0.0000(7)
C31 0.0244(12) 0.0246(11) 0.0282(11) -0.0105(9) -0.0169(9) 0.0023(8)
C32 0.0096(9) 0.0199(10) 0.0283(10) -0.0027(7) -0.0033(8) 0.0007(8)
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
Cl2 Au1 Cl3 . . 175.769(17) y
Cl2 Au1 Cl1 . . 89.44(2) y
Cl3 Au1 Cl1 . . 89.35(2) y
Cl2 Au1 S1 . . 87.963(19) y
Cl3 Au1 S1 . . 93.175(19) y
Cl1 Au1 S1 . . 177.237(19) y
P1 S1 Au1 . . 111.35(2) y
C3 P1 C2 . . 112.66(9) y
C3 P1 C1 . . 108.88(9) y
C2 P1 C1 . . 113.61(8) y
C3 P1 S1 . . 109.17(7) y
C2 P1 S1 . . 101.48(6) y
C1 P1 S1 . . 110.81(6) y
C12 C1 C13 . . 108.33(16) ?
C12 C1 C11 . . 108.22(16) ?
C13 C1 C11 . . 108.84(15) ?
C12 C1 P1 . . 111.17(13) ?
C13 C1 P1 . . 108.09(13) ?
C11 C1 P1 . . 112.11(13) ?
C23 C2 C22 . . 109.55(16) ?
C23 C2 C21 . . 107.67(16) ?
C22 C2 C21 . . 108.83(16) ?
C23 C2 P1 . . 110.43(13) ?
C22 C2 P1 . . 110.44(13) ?
C21 C2 P1 . . 109.85(13) ?
C31 C3 C32 . . 110.93(17) ?
C31 C3 P1 . . 112.85(14) ?
C32 C3 P1 . . 116.89(14) ?
C31 C3 H3 . . 105.0 ?
C32 C3 H3 . . 105.0 ?
P1 C3 H3 . . 105.0 ?
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 ?
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 ?
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 Cl2 . 2.2881(5) y
Au1 Cl3 . 2.2889(5) y
Au1 Cl1 . 2.3080(5) y
Au1 S1 . 2.3346(5) y
S1 P1 . 2.0665(6) y
P1 C3 . 1.8442(19) y
P1 C2 . 1.8741(18) y
P1 C1 . 1.8765(18) y
C1 C12 . 1.534(3) ?
C1 C13 . 1.540(3) ?
C1 C11 . 1.543(3) ?
C2 C23 . 1.535(3) ?
C2 C22 . 1.541(3) ?
C2 C21 . 1.542(3) ?
C3 C31 . 1.535(3) ?
C3 C32 . 1.537(3) ?
C3 H3 . 1.0000 ?
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 ?
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 ?
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 3.6142(19) 154.3 yes
C12 H12C S1 . 0.98 2.86 3.391(2) 114.5 yes
C3 H3 Cl3 . 1.00 2.62 3.451(2) 140.4 yes
C12 H12C Cl2 . 0.98 2.81 3.788(2) 173.8 yes
C13 H13C Cl2 2_666 0.98 2.91 3.851(2) 160.5 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
Cl2 Au1 S1 P1 . . . . -117.55(3) y
Cl3 Au1 S1 P1 . . . . 66.53(3) y
Au1 S1 P1 C3 . . . . -71.70(7) y
Au1 S1 P1 C2 . . . . 169.16(6) y
Au1 S1 P1 C1 . . . . 48.21(7) y
C3 P1 C1 C12 . . . . 159.11(13) ?
C2 P1 C1 C12 . . . . -74.46(15) ?
S1 P1 C1 C12 . . . . 39.02(14) ?
C3 P1 C1 C13 . . . . 40.34(15) ?
C2 P1 C1 C13 . . . . 166.77(12) ?
S1 P1 C1 C13 . . . . -79.75(13) ?
C3 P1 C1 C11 . . . . -79.62(15) ?
C2 P1 C1 C11 . . . . 46.82(16) ?
S1 P1 C1 C11 . . . . 160.30(12) ?
C3 P1 C2 C23 . . . . 165.44(13) ?
C1 P1 C2 C23 . . . . 41.02(16) ?
S1 P1 C2 C23 . . . . -77.95(13) ?
C3 P1 C2 C22 . . . . 44.11(16) ?
C1 P1 C2 C22 . . . . -80.31(15) ?
S1 P1 C2 C22 . . . . 160.72(12) ?
C3 P1 C2 C21 . . . . -75.95(16) ?
C1 P1 C2 C21 . . . . 159.63(13) ?
S1 P1 C2 C21 . . . . 40.66(14) ?
C2 P1 C3 C31 . . . . 56.54(17) ?
C1 P1 C3 C31 . . . . -176.48(14) ?
S1 P1 C3 C31 . . . . -55.39(15) ?
C2 P1 C3 C32 . . . . -73.88(16) ?
C1 P1 C3 C32 . . . . 53.10(16) ?
S1 P1 C3 C32 . . . . 174.19(13) ?