#------------------------------------------------------------------------------
#$Date: 2024-05-06 06:23:16 +0200 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023055.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_2023055
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 (C12 H27 P S)], C H2 Cl2'
_chemical_formula_moiety 'C12 H27 Au Cl3 P S, C H2 Cl2'
_chemical_formula_sum 'C13 H29 Au Cl5 P S'
_chemical_formula_weight 622.61
_chemical_name_systematic
;
Trichlorido(tri-tert-butylphosphane sulfide-\kS)gold(III)
dichloromethane monosolvate
;
_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 98.398(3)
_cell_angle_beta 101.174(3)
_cell_angle_gamma 95.991(3)
_cell_formula_units_Z 2
_cell_length_a 8.4202(3)
_cell_length_b 11.2194(4)
_cell_length_c 11.8355(4)
_cell_measurement_reflns_used 47731
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.6240
_cell_measurement_theta_min 2.7670
_cell_volume 1074.95(7)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.38.43 (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 0.993
_diffrn_measured_fraction_theta_max 0.947
_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 0.0544
_diffrn_reflns_av_unetI/netI 0.0232
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 157605
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 31.123
_diffrn_reflns_theta_min 2.340
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 7.628
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.78272
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.924
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 604
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.760
_refine_diff_density_min -1.012
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 199
_refine_ls_number_reflns 6558
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.054
_refine_ls_R_factor_all 0.0245
_refine_ls_R_factor_gt 0.0205
_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/[\s^2^(Fo^2^)+(0.0147P)^2^+0.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0364
_refine_ls_wR_factor_ref 0.0373
_reflns_number_gt 6124
_reflns_number_total 6558
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2051.cif
_cod_data_source_block 12a
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_database_code 2023055
_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 0.394
_shelx_estimated_absorpt_t_max 0.516
_shelx_hkl_file
;
-12 2 0 9210.72 1769.26
-12 2 0 11751.8 1933.75
-12 3 0 18909.6 2499.21
-12 3 0 18129.2 2416.94
-12 3 0 16029.2 2306.71
-12 3 0 12041.3 2017.31
-12 3 0 19044.9 2498.89
-11 -5 2 11738.6 2036.25
-11 -5 4 13527.2 2319.74
-11 -5 5 7075.40 1734.37
-11 -4 2 8589.23 1730.39
-11 -4 3 11929.0 2105.65
-11 -4 3 8576.04 1766.03
-11 -4 4 1741.18 1273.81
-11 -4 5 6670.03 1677.27
-11 -4 6 742.163 970.909
-11 -4 7 12227.2 2209.69
-11 -4 8 15760.8 2415.45
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-11 -3 -1 7826.25 1652.04
-11 -3 -1 10295.6 1898.47
-11 -3 -1 8317.75 1704.01
-11 -3 -1 8379.66 1668.32
-11 -3 -1 6570.86 1532.66
-11 -3 -1 6153.46 1553.76
-11 -3 -1 7516.45 1612.92
-11 -3 -1 8682.06 1764.38
-11 -3 -1 10825.3 1911.45
-11 -3 0 9240.49 1826.20
-11 -3 0 6514.23 1492.06
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-11 -3 0 9655.65 1831.38
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-11 -3 0 6174.59 1527.55
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-11 -3 0 4582.26 1286.45
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-11 -3 1 10431.3 1864.25
-11 -3 1 10349.8 1908.52
-11 -3 1 12177.1 2059.04
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4 9 1 2846.88 1015.58
4 9 1 1975.56 897.959
4 9 1 2287.24 1006.50
4 9 1 3359.64 1035.40
4 9 1 2475.13 980.792
4 9 1 2348.15 915.047
4 9 1 2992.05 1045.75
4 9 1 3465.56 1109.65
4 9 1 241.826 655.265
4 9 1 2568.01 1019.75
4 9 1 3974.13 1161.97
4 9 1 1387.12 865.954
4 9 1 2513.58 935.759
4 9 1 2320.06 959.119
4 9 1 3826.36 1125.98
4 9 2 14852.8 2069.66
4 9 2 10837.3 1736.76
4 9 2 13540.6 1934.58
4 9 2 12156.7 1824.71
4 9 2 12645.0 1867.84
4 9 2 15371.0 2036.13
4 9 2 12181.0 1836.43
4 9 2 13121.5 1869.67
4 9 2 14928.2 1990.05
4 9 2 11334.5 1821.50
4 9 2 9272.86 1594.42
4 9 2 15319.8 2026.09
4 9 2 13384.8 1905.99
4 9 2 14931.2 1993.24
4 9 2 14676.5 1924.13
4 9 2 10465.1 1724.58
4 9 2 12267.5 1734.71
4 9 3 15881.6 2138.47
4 9 3 20872.8 2362.97
4 9 3 17431.3 2167.48
4 9 3 18511.5 2258.71
4 9 3 13204.6 1923.98
4 9 3 15451.2 2054.31
4 9 3 17433.1 2209.30
4 9 3 15998.9 2082.52
4 9 3 16740.1 2139.06
4 9 3 14167.9 1908.86
4 9 3 17867.7 2212.59
4 9 3 17637.7 2208.09
4 9 3 17577.3 2131.30
4 9 3 14726.0 1892.71
4 9 3 21595.2 2279.67
4 9 3 17133.0 2134.85
4 9 4 376.610 848.139
4 9 4 500.129 658.896
4 9 4 602.706 631.454
4 9 4 254.499 536.133
4 9 4 758.707 638.981
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4 9 4 129.499 606.504
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4 9 5 22142.3 2480.84
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4 9 5 16995.9 2229.62
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4 9 7 9268.84 1686.58
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4 9 8 11365.8 1870.03
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10 1 0 17277.5 2257.64
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10 1 2 4368.67 1200.44
10 1 2 6215.09 1369.51
10 1 2 5600.11 1345.30
10 1 2 3912.11 1124.24
10 1 2 3565.29 1137.04
10 1 3 10379.9 1863.25
10 1 3 13055.7 2193.26
10 1 3 13946.9 2261.81
10 1 3 16250.4 2429.57
10 1 4 1096.89 852.846
10 1 4 2202.14 1109.35
10 1 4 1599.23 1071.06
10 1 5 8963.08 1736.73
10 1 5 14355.6 2385.14
10 2 -12 19497.8 2546.12
10 2 -11 6836.00 1534.87
10 2 -11 9933.27 1837.09
10 2 -10 3294.03 1170.12
10 2 -9 17889.5 2454.34
10 2 -9 15163.9 2333.42
10 2 -9 17319.7 2517.92
10 2 -9 10621.2 2038.28
10 2 -9 15796.2 2406.50
10 2 -9 15957.7 2420.63
10 2 -9 13375.0 2277.43
10 2 -9 17827.6 2495.94
10 2 -9 13969.0 2361.14
10 2 -9 12511.9 2150.67
10 2 -9 15387.8 2383.79
10 2 -9 11443.5 2003.60
10 2 -9 20371.5 2642.26
10 2 -9 20061.4 2684.65
10 2 -9 16227.0 2403.10
10 2 -8 2732.19 1136.83
10 2 -8 1975.94 836.746
10 2 -8 1858.12 1043.05
10 2 -8 3432.48 1207.07
10 2 -8 2144.66 996.747
10 2 -8 1664.36 995.659
10 2 -8 1829.23 1050.42
10 2 -8 1662.02 947.174
10 2 -8 868.879 875.259
10 2 -8 2334.64 1151.86
10 2 -8 2966.45 1108.84
10 2 -8 618.362 853.482
10 2 -8 1453.54 1012.85
10 2 -8 3322.52 1172.17
10 2 -8 1404.02 1066.85
10 2 -7 9341.26 1755.61
10 2 -7 7310.15 1458.05
10 2 -7 8059.89 1731.20
10 2 -7 9345.26 1865.30
10 2 -7 6348.93 1504.70
10 2 -7 5546.71 1464.56
10 2 -7 7081.50 1592.72
10 2 -7 6419.03 1565.33
10 2 -7 4439.19 1320.18
10 2 -7 7770.74 1759.38
10 2 -7 6333.56 1451.39
10 2 -7 8512.32 1751.16
10 2 -7 5491.01 1602.98
10 2 -7 8699.22 1715.78
10 2 -7 6424.49 1558.35
10 2 -6 10890.3 1988.27
10 2 -6 9908.82 1736.31
10 2 -6 9124.49 1824.77
10 2 -6 13233.7 2195.96
10 2 -6 14314.5 2163.15
10 2 -6 11973.7 1970.12
10 2 -6 13317.2 2106.46
10 2 -6 14356.7 2204.02
10 2 -6 12316.4 2052.07
10 2 -6 12535.2 2086.63
10 2 -6 10827.3 1871.63
10 2 -6 10048.7 1974.48
10 2 -6 11754.2 1937.88
10 2 -6 9819.45 1759.01
10 2 -6 10137.1 1908.47
10 2 -5-380.921 759.745
10 2 -5 1594.72 1104.63
10 2 -5 1887.93 942.865
10 2 -5 1745.26 1002.40
10 2 -5 3022.16 1045.01
10 2 -5 2596.45 1151.17
10 2 -5 583.445 709.729
10 2 -5 3763.45 1254.88
10 2 -5 1970.22 1111.84
10 2 -5 341.248 791.245
10 2 -5 765.511 707.090
10 2 -5 2102.30 998.206
10 2 -5 783.613 827.380
10 2 -5 1230.20 991.584
10 2 -5 2136.89 1042.58
10 2 -4 17403.3 2376.09
10 2 -4 14871.0 2137.66
10 2 -4 10832.1 1918.18
10 2 -4 12569.5 2045.12
10 2 -4 11739.2 1971.02
10 2 -4 13479.7 2033.70
10 2 -4 14611.9 2402.49
10 2 -4 11627.5 2009.83
10 2 -4 11816.1 2003.11
10 2 -4 15523.3 2249.52
10 2 -4 12309.2 1989.53
10 2 -4 14016.1 2337.13
10 2 -4 10908.7 1837.20
10 2 -4 13581.7 2106.43
10 2 -4 10616.6 1826.90
10 2 -4 11227.6 1841.43
10 2 -3-196.640 699.879
10 2 -3 572.883 811.474
10 2 -3 182.071 832.271
10 2 -3 441.921 724.070
10 2 -3-133.030 781.364
10 2 -3-195.133 666.752
10 2 -3 580.224 876.277
10 2 -3 1161.06 821.949
10 2 -3 572.104 691.398
10 2 -3 1224.88 1012.76
10 2 -3 1067.19 935.767
10 2 -3 643.496 764.152
10 2 -3-69.9311 741.310
10 2 -3 141.772 633.982
10 2 -3 1106.23 840.349
10 2 -3 195.688 687.817
10 2 -2 4371.71 1201.01
10 2 -2 4375.65 1277.55
10 2 -2 3077.58 1301.44
10 2 -2 1925.86 1036.81
10 2 -2 5798.71 1404.54
10 2 -2 2290.97 886.853
10 2 -2 4992.50 1271.34
10 2 -2 5547.62 1491.29
10 2 -2 5168.72 1361.50
10 2 -2 3545.49 1171.24
10 2 -2 3192.05 1206.71
10 2 -2 4894.11 1289.11
10 2 -2 3316.87 1019.29
10 2 -2 5076.21 1359.26
10 2 -2 4740.57 1189.68
10 2 -2 5925.14 1268.78
10 2 -1 1280.97 914.362
10 2 -1 1225.52 1013.67
10 2 -1 357.266 751.447
10 2 -1 605.282 679.113
10 2 -1-1.22882 718.370
10 2 -1 145.012 656.021
10 2 -1 806.881 890.396
10 2 -1 2375.03 1012.94
10 2 -1 1038.38 875.607
10 2 -1 1449.89 802.718
10 2 -1-676.639 945.546
10 2 -1 2629.41 1072.94
10 2 -1 2437.22 1124.12
10 2 -1 197.000 589.172
10 2 -1 789.641 809.189
10 2 -1 576.536 668.008
10 2 -1 1257.39 684.739
10 2 0 3473.22 1248.12
10 2 0 1351.95 815.233
10 2 0 2231.32 878.490
10 2 0 1734.57 888.082
10 2 0 3215.55 1100.49
10 2 0 4225.35 1154.09
10 2 0 4050.71 1381.25
10 2 0 4125.61 1332.25
10 2 0 3722.95 1271.93
10 2 0 3682.34 1085.79
10 2 0 4209.20 1224.03
10 2 0 4493.98 1264.76
10 2 0 1138.16 742.356
10 2 0 3146.15 1042.55
10 2 0 1497.52 816.503
10 2 1 24773.3 2921.41
10 2 1 30190.3 3185.21
10 2 1 20702.1 2753.10
10 2 1 27698.5 2903.62
10 2 1 26258.3 2802.58
10 2 1 22964.7 2627.25
10 2 1 27815.7 2877.95
10 2 1 24433.3 2996.30
10 2 1 26541.0 2799.40
10 2 1 24455.7 2701.74
10 2 1 26743.9 2861.56
10 2 1 28428.5 2939.20
10 2 1 25589.8 2766.96
10 2 1 22906.5 2672.32
10 2 2 36.8192 697.153
10 2 2 799.827 991.957
10 2 2 957.659 772.187
10 2 2-219.203 566.287
10 2 2-580.657 656.734
10 2 2-37.9216 623.354
10 2 2 309.314 768.635
10 2 2 256.057 719.512
10 2 2 1392.99 736.701
10 2 2 424.531 737.793
10 2 2 9.95565 613.807
10 2 2 1825.12 946.509
10 2 2 726.936 735.159
10 2 2-86.4135 829.173
10 2 3 28166.0 3144.84
10 2 3 36338.1 3627.01
10 2 3 29581.0 3330.40
10 2 3 32781.1 3493.79
10 2 4 13610.9 2182.90
10 2 4 15522.0 2429.53
10 2 5 1758.83 1058.14
10 3 -11 6434.63 1554.37
10 3 -10 5093.65 1402.53
10 3 -9 1771.45 927.978
10 3 -9 1308.51 1028.68
10 3 -9 3691.99 1351.27
10 3 -9 4336.15 1371.51
10 3 -9 666.987 709.306
10 3 -9 4416.07 1335.40
10 3 -9 1626.48 1050.11
10 3 -9 4210.46 1438.79
10 3 -9 1101.22 933.700
10 3 -9 1566.15 1012.63
10 3 -9 786.121 770.283
10 3 -9 3145.93 1228.99
10 3 -8 17108.9 2423.84
10 3 -8 14701.1 2083.17
10 3 -8 10619.6 1991.03
10 3 -8 16800.6 2444.33
10 3 -8 11798.9 2121.68
10 3 -8 16746.3 2460.86
10 3 -8 16397.7 2428.73
10 3 -8 14264.0 2243.54
10 3 -8 12929.1 2130.80
10 3 -8 17943.4 2509.32
10 3 -8 16226.8 2380.76
10 3 -8 14025.7 2266.39
10 3 -8 14740.9 2261.16
10 3 -8 15336.2 2308.27
10 3 -7-472.195 774.619
10 3 -7-310.715 683.294
10 3 -7 175.933 732.591
10 3 -7 1317.07 921.556
10 3 -7-663.995 946.173
10 3 -7 274.502 714.779
10 3 -7-128.114 729.169
10 3 -7-924.783 1108.26
10 3 -7 725.314 833.299
10 3 -7 1346.32 996.061
10 3 -7-1234.53 959.989
10 3 -7 1231.98 998.219
10 3 -7 1438.17 1010.72
10 3 -7 1317.16 976.673
10 3 -6 32085.5 3151.63
10 3 -6 32404.7 3367.19
10 3 -6 35868.4 3490.67
10 3 -6 29488.3 3203.01
10 3 -6 29003.4 3180.83
10 3 -6 26872.7 3064.76
10 3 -6 32639.0 3335.11
10 3 -6 34697.8 3502.11
10 3 -6 32926.6 3388.32
10 3 -6 32379.5 3372.66
10 3 -6 35284.6 3429.87
10 3 -6 30851.2 3203.90
10 3 -6 33832.0 3334.04
10 3 -6 34527.1 3395.28
10 3 -5 4880.09 1465.78
10 3 -5 5189.88 1261.79
10 3 -5 5486.70 1481.56
10 3 -5 7796.44 1714.30
10 3 -5 7061.98 1618.87
10 3 -5 7423.45 1658.23
10 3 -5 6678.85 1581.35
10 3 -5 6806.56 1614.09
10 3 -5 8994.05 1801.59
10 3 -5 5243.44 1390.25
10 3 -5 8003.94 1704.21
10 3 -5 9492.33 1997.46
10 3 -5 6109.59 1549.01
10 3 -5 6326.16 1457.38
10 3 -5 8688.01 1683.88
10 3 -4 13665.1 2156.36
10 3 -4 13057.3 2030.31
10 3 -4 15462.9 2258.56
10 3 -4 11946.7 1987.11
10 3 -4 13528.8 2102.82
10 3 -4 14782.9 2204.76
10 3 -4 11735.1 2167.26
10 3 -4 13061.2 2066.17
10 3 -4 11052.3 1885.38
10 3 -4 7522.56 1818.09
10 3 -4 10189.6 1876.52
10 3 -4 12956.6 2103.12
10 3 -4 18972.8 2406.57
10 3 -4 8737.96 1678.37
10 3 -4 15301.1 2144.05
10 3 -4 13104.6 2008.91
10 3 -3 12244.4 2100.01
10 3 -3 13562.7 2060.01
10 3 -3 10897.2 1964.43
10 3 -3 10127.1 1860.95
10 3 -3 9380.85 1802.87
10 3 -3 10470.0 1932.92
10 3 -3 11084.1 2108.08
10 3 -3 14940.3 2229.17
10 3 -3 11461.8 2000.43
10 3 -3 13005.8 2074.03
10 3 -3 7669.49 1890.11
10 3 -3 10362.5 1837.84
10 3 -3 12185.2 1934.01
10 3 -3 10487.0 1866.60
10 3 -3 14565.3 2067.01
10 3 -3 11136.0 1856.99
10 3 -2 795.642 843.063
10 3 -2-1466.34 1111.69
10 3 -2 1876.41 1096.40
10 3 -2-171.164 643.916
10 3 -2-1020.64 1037.70
10 3 -2-573.764 924.531
10 3 -2 2335.24 1097.21
10 3 -2-70.7368 734.207
10 3 -2-951.783 941.644
10 3 -2 182.553 679.799
10 3 -2 78.9267 591.297
10 3 -2 366.019 577.559
10 3 -2 2082.47 994.998
10 3 -2 660.976 546.406
10 3 -2 864.256 718.366
10 3 -2 103.750 726.590
10 3 -2 46.7690 571.852
10 3 -1 13554.1 2126.54
10 3 -1 13219.7 2089.67
10 3 -1 12020.6 1961.84
10 3 -1 14256.5 2127.93
10 3 -1 10697.1 1904.11
10 3 -1 10080.6 1828.93
10 3 -1 11283.3 2053.86
10 3 -1 8384.17 1627.03
10 3 -1 11848.4 1952.18
10 3 -1 11842.9 1993.70
10 3 -1 9050.88 1945.65
10 3 -1 10926.8 1916.25
10 3 -1 8307.17 1714.14
10 3 -1 12114.8 1839.14
10 3 -1 13771.8 2124.22
10 3 -1 12852.3 1839.75
10 3 -1 11945.6 1798.21
10 3 0 6139.94 1518.47
10 3 0 6411.10 1607.84
10 3 0 8029.34 1662.70
10 3 0 6081.83 1482.10
10 3 0 7051.27 1560.89
10 3 0 8231.29 1664.12
10 3 0 9350.72 1849.36
10 3 0 4037.06 1522.21
10 3 0 7498.50 1564.63
10 3 0 7291.26 1572.14
10 3 0 7215.80 1622.51
10 3 0 4258.92 1234.67
10 3 0 8696.82 1679.16
10 3 0 8085.24 1523.11
10 3 0 7342.11 1613.97
10 3 1 17682.9 2504.60
10 3 1 21190.5 2801.55
10 3 1 16555.6 2484.02
10 3 1 17463.3 2388.41
10 3 1 22438.5 2612.58
10 3 1 18032.7 2380.26
10 3 1 14897.5 2167.94
10 3 1 15561.9 2380.39
10 3 1 19280.7 2417.55
10 3 1 20751.7 2525.28
10 3 1 18901.2 2436.46
10 3 1 17985.8 2400.58
10 3 1 17308.3 2372.55
10 3 1 16656.3 2321.26
10 3 2 20191.2 2805.01
10 3 2 26071.4 3053.71
10 3 2 29472.7 3341.39
10 3 2 22334.5 2617.17
10 3 2 22412.9 2602.21
10 3 2 20549.4 2525.04
10 3 2 24276.3 2699.72
10 3 2 21465.2 2773.67
10 3 2 25971.9 2763.84
10 3 2 21399.5 2585.27
10 3 2 20490.3 2537.76
10 3 2 16738.3 2375.60
10 3 2 23262.2 2681.57
10 3 2 20090.0 2560.10
10 3 3 2316.85 1097.84
10 3 3 5964.98 1551.10
10 4 -11 3768.77 1208.14
10 4 -10 16956.2 2386.94
10 4 -9 3398.92 1202.16
10 4 -8 38541.6 3435.41
10 4 -8 33686.0 3539.25
10 4 -8 33304.8 3549.67
10 4 -8 32476.2 3508.37
10 4 -8 35474.2 3603.17
10 4 -8 36774.7 3683.75
10 4 -8 31044.5 3408.31
10 4 -8 38025.5 3780.76
10 4 -8 35349.7 3606.96
10 4 -8 39423.2 3768.87
10 4 -8 43222.9 3947.93
10 4 -8 36536.1 3581.10
10 4 -7 26241.9 3020.96
10 4 -7 24464.3 2791.14
10 4 -7 27926.0 3181.24
10 4 -7 28498.5 3259.30
10 4 -7 28245.2 3178.24
10 4 -7 24537.0 2991.85
10 4 -7 30534.3 3349.23
10 4 -7 23871.0 2938.37
10 4 -7 30316.8 3313.26
10 4 -7 31829.4 3384.59
10 4 -7 34613.9 3498.14
10 4 -7 31456.3 3369.76
10 4 -7 30347.0 3242.49
10 4 -7 26870.6 3106.68
10 4 -6 9401.76 1852.77
10 4 -6 12338.2 1991.36
10 4 -6 13193.9 2189.15
10 4 -6 9418.52 1881.23
10 4 -6 11406.9 2072.66
10 4 -6 14275.6 2259.02
10 4 -6 10673.7 1977.55
10 4 -6 12205.0 2123.96
10 4 -6 10808.8 1956.85
10 4 -6 7365.92 1682.41
10 4 -6 11250.7 2000.50
10 4 -6 6247.58 1601.78
10 4 -6 9065.37 1802.28
10 4 -6 9603.21 1798.50
10 4 -5 30611.3 3180.98
10 4 -5 29370.1 3526.96
10 4 -5 32904.5 3426.57
10 4 -5 29570.1 3241.41
10 4 -5 28048.2 3139.08
10 4 -5 31116.2 3337.00
10 4 -5 33038.5 3363.50
10 4 -5 26374.6 3034.01
10 4 -5 29290.1 3262.88
10 4 -5 33174.0 3467.82
10 4 -5 36748.5 3612.47
10 4 -5 34238.1 3455.86
10 4 -5 32618.8 3418.49
10 4 -5 26679.3 2994.40
10 4 -5 32495.4 3234.72
10 4 -5 30810.0 3172.21
10 4 -5 33297.4 3401.93
10 4 -4 3733.88 1375.19
10 4 -4 4247.77 1372.53
10 4 -4 2493.46 1147.02
10 4 -4 2716.46 1160.32
10 4 -4 2225.84 1024.60
10 4 -4 2203.27 1168.67
10 4 -4 2757.60 1271.38
10 4 -4 2106.13 1287.88
10 4 -4 3160.23 1233.52
10 4 -4 1873.77 897.882
10 4 -4 3381.36 1233.48
10 4 -4 3840.47 1300.93
10 4 -4 2432.27 1097.22
10 4 -4 4199.06 1321.97
10 4 -4 3483.72 1214.16
10 4 -4 3476.31 1311.05
10 4 -4 1374.50 869.968
10 4 -4 2504.21 988.127
10 4 -3 4096.24 1263.19
10 4 -3 6051.67 1569.85
10 4 -3 3457.45 1165.80
10 4 -3 3877.93 1260.37
10 4 -3 3905.48 1313.58
10 4 -3 4561.09 1290.09
10 4 -3 3528.17 1289.25
10 4 -3 5614.95 1539.26
10 4 -3 4098.63 1233.47
10 4 -3 3406.08 1450.26
10 4 -3 6753.43 1618.31
10 4 -3 3289.14 1147.05
10 4 -3 5499.54 1479.55
10 4 -3 6383.61 1576.89
10 4 -3 4718.21 1341.59
10 4 -3 4554.47 1367.33
10 4 -3 4973.37 1302.24
10 4 -3 4301.80 1189.01
10 4 -2 7233.23 1627.30
10 4 -2 3576.44 1232.30
10 4 -2 3766.27 1453.46
10 4 -2 5577.13 1456.98
10 4 -2 3408.91 1151.95
10 4 -2 5839.36 1511.58
10 4 -2 8320.53 1721.17
10 4 -2 3603.23 1096.76
10 4 -2 8168.92 1741.10
10 4 -2 4576.71 1405.73
10 4 -2 7642.13 1693.94
10 4 -2 6941.46 1593.66
10 4 -2 3689.58 1348.51
10 4 -2 7024.73 1487.50
10 4 -2 4671.16 1354.99
10 4 -2 7080.14 1509.98
10 4 -2 7077.08 1522.87
10 4 -1 2310.57 1025.80
10 4 -1 1524.18 1070.59
10 4 -1 1597.63 981.821
10 4 -1 3444.75 1257.10
10 4 -1 4405.62 1307.88
10 4 -1 1157.66 873.340
10 4 -1 1818.57 1014.92
10 4 -1 3662.75 1227.28
10 4 -1 2931.31 1114.22
10 4 -1 5294.60 1689.57
10 4 -1 4396.61 1271.93
10 4 -1 2238.03 1056.90
10 4 -1 4583.80 1224.92
10 4 -1 3055.74 1095.52
10 4 -1 3880.98 1168.78
10 4 -1 2978.64 914.894
10 4 0 11970.7 2164.66
10 4 0 6845.98 1697.50
10 4 0 8009.46 1680.16
10 4 0 6126.68 1457.55
10 4 0 10296.2 1856.85
10 4 0 6909.99 1588.06
10 4 0 6260.35 1641.69
10 4 0 7643.14 1696.40
10 4 0 10910.7 1996.11
10 4 0 8796.83 1722.00
10 4 0 10159.9 1939.13
10 4 0 10780.9 1905.37
10 4 0 11608.1 1836.47
10 4 0 7622.38 1645.90
10 4 1 169.276 823.120
10 4 1 615.725 752.803
10 4 1-340.490 719.177
10 4 1-53.7900 619.207
10 4 1 340.168 829.942
10 4 1-1028.45 858.756
10 4 1 1443.95 923.921
10 4 1-15.3184 778.403
10 4 1-1154.14 1002.17
10 4 1 241.392 710.651
10 4 2 9545.35 1822.69
10 4 2 8708.26 1711.25
10 4 2 7952.98 1668.43
10 4 2 8121.68 1625.28
10 4 2 7142.08 1610.45
10 4 2 7124.91 1601.12
10 4 2 6606.85 1458.46
10 4 2 5741.42 1430.97
10 4 2 9235.33 1794.34
10 5 -9 12436.6 2106.17
10 5 -8 989.639 764.003
10 5 -8 869.128 795.027
10 5 -7 27511.5 3170.07
10 5 -7 26903.8 3011.69
10 5 -7 27410.1 3144.05
10 5 -7 24785.0 3003.49
10 5 -7 27766.0 3144.19
10 5 -6 7623.37 1734.07
10 5 -6 5760.44 1420.32
10 5 -6 9263.07 1906.03
10 5 -6 7044.20 1716.55
10 5 -6 8816.40 1794.23
10 5 -6 7141.43 1632.48
10 5 -6 4884.14 1436.39
10 5 -6 5579.05 1501.32
10 5 -6 7417.92 1686.05
10 5 -6 12233.0 2136.99
10 5 -6 6200.99 1531.52
10 5 -6 6510.47 1557.41
10 5 -6 10217.2 1919.75
10 5 -6 7979.42 1815.97
10 5 -6 9610.21 1843.21
10 5 -6 6392.90 1731.63
10 5 -5 10752.4 2033.78
10 5 -5 12014.0 2073.20
10 5 -5 10155.4 1978.25
10 5 -5 12313.8 2221.07
10 5 -5 8890.23 1910.00
10 5 -5 11597.8 2059.39
10 5 -5 9632.97 2160.16
10 5 -5 10103.6 1861.05
10 5 -5 10232.9 1959.46
10 5 -5 9591.52 1871.42
10 5 -5 9234.57 1839.47
10 5 -5 13361.2 2158.71
10 5 -5 10952.7 2031.17
10 5 -5 12972.6 2179.51
10 5 -5 6639.17 1551.56
10 5 -5 11424.1 2023.77
10 5 -5 11870.0 2087.69
10 5 -4 10305.5 1950.68
10 5 -4 8447.93 1762.98
10 5 -4 7871.97 1772.54
10 5 -4 12439.5 2421.47
10 5 -4 14098.7 2252.27
10 5 -4 13172.8 2150.64
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11 2 1 15421.5 2286.19
11 2 1 13640.2 2169.42
11 3 -8 31401.3 3186.26
11 3 -7 1809.74 960.154
11 3 -6 13844.7 2153.69
11 3 -5 5846.92 1489.27
11 3 -5 4858.03 1540.90
11 3 -5 5276.79 1360.69
11 3 -5 9511.62 1848.36
11 3 -5 8391.13 1758.78
11 3 -4 313.027 775.877
11 3 -4 634.781 833.987
11 3 -4 148.626 695.664
11 3 -4-538.417 912.685
11 3 -4 456.193 717.643
11 3 -3 4543.48 1434.08
11 3 -3 7190.18 1658.46
11 3 -3 4515.87 1320.99
11 3 -3 4913.75 1338.37
11 3 -2 2389.51 1212.88
11 3 -2 748.819 701.629
11 3 -2 1148.24 818.230
11 3 -2 1532.48 669.741
11 3 -1 10909.9 1955.18
11 3 -1 11540.2 2029.00
11 3 -1 7745.14 1701.41
11 3 -1 9518.87 1988.88
11 3 -1 10740.2 1932.56
11 3 -1 10496.0 1962.94
11 3 -1 11741.5 1904.81
11 3 0 9730.55 1862.45
11 3 0 7320.89 1627.61
11 3 0 7535.42 1593.32
11 3 0 10860.2 1952.35
11 3 0 5905.17 1626.75
11 3 0 8565.42 1746.70
11 3 0 9633.96 1846.34
11 3 0 9568.14 1891.26
11 3 0 6476.32 1600.07
11 3 0 9138.97 1782.56
11 3 0 9134.87 1849.20
11 3 1 6900.79 1582.96
11 3 1 10081.1 2020.11
11 3 1 8768.18 1811.62
11 3 1 7218.02 1670.93
11 3 1 4362.31 1279.45
11 3 1 7957.96 1703.64
11 4 -8 11767.6 2025.85
11 4 -7 10562.4 1914.80
11 4 -5 11592.9 2208.39
11 4 -4 158.973 924.096
11 4 -4 457.186 762.857
11 4 -4 1546.06 963.197
11 4 -3 9689.65 2029.76
11 4 -3 10045.5 1899.40
11 4 -3 8303.95 1695.99
11 4 -3 7802.77 1616.50
11 4 -2 6675.49 1739.67
11 4 -2 8180.66 1647.12
11 4 -2 9627.78 1806.67
11 4 -2 11331.5 1904.52
11 5 -6 7577.07 1901.98
12 -3 -4 706.132 822.490
12 -3 -4 2525.04 1050.50
12 -2 -5 3104.49 1351.93
12 -2 -4 5622.00 1636.33
12 -2 -4 6978.24 1607.64
12 -2 -4 5646.47 1391.28
12 -2 -4 6655.28 1495.37
12 -2 -3 272.055 813.148
12 -2 -2 5399.69 1531.02
12 -2 -1 1684.78 1119.47
12 -1 -4 6630.10 1530.48
12 -1 -4 7615.21 1615.22
12 -1 -4 10423.3 1839.72
12 -1 -3 2033.33 999.778
12 -1 -2 2990.25 1077.99
12 0 -5 11177.3 2176.83
12 0 -4-513.718 846.684
12 0 -4 563.033 726.810
12 0 -3 7795.27 1641.77
12 0 -2 11496.7 1954.45
0 0 0 0.00 0.00
TITL Lars in P1
REM P1 (#1 in standard setting)
CELL 0.71073 8.420203 11.219399 11.835478 98.3975 101.1738 95.9907
ZERR 3.00 0.000139 0.000155 0.000161 0.0011 0.0013 0.0012
LATT -1
SFAC C H P S Cl Au
UNIT 36.00 81.00 3.00 3.00 9.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 20780
_shelx_res_file
;
TITL Lars in P-1
shelx.res
created by SHELXL-2019/3 at 13:50:19 on 06-Nov-2023
CELL 0.71073 8.420203 11.219399 11.835478 98.3975 101.1738 95.9907
ZERR 2.00 0.0003 0.0004 0.0004 0.003 0.003 0.003
LATT 1
SFAC C H P S Cl Au
UNIT 26 58 2 2 10 2
FMAP 2
PLAN 10
L.S. 6
TEMP -173
SIZE 0.15 0.1 0.1
ACTA 60
CONF 2.4
BOND $H
HTAB C23 AU1
HTAB C13 S1
HTAB C32 S1
HTAB C23 CL2
HTAB C32 CL3
HTAB C33 CL3
HTAB C99 CL2
EQIV $1 1+x,y,z
HTAB C22 CL3_$1
EQIV $2 1-x,1-y,1-z
RTAB CONT S1 S1_$2
EQIV $3 2-x,2-y,-z
RTAB CONT CL5 CL5_$3
WGHT 0.014700 0.964200
FVAR 2.86379
AU1 6 0.535610 0.654888 0.297560 11.00000 0.01635 0.01008 =
0.01700 -0.00052 0.00743 0.00177
P1 3 0.632226 0.333304 0.264990 11.00000 0.01142 0.01110 =
0.01103 0.00101 0.00292 0.00285
S1 4 0.555741 0.471970 0.367487 11.00000 0.02202 0.01394 =
0.01331 0.00088 0.00704 0.00565
CL1 5 0.513288 0.843553 0.246392 11.00000 0.04643 0.01183 =
0.03719 0.00546 0.01577 0.00483
CL2 5 0.782320 0.731598 0.419508 11.00000 0.02018 0.02435 =
0.03201 -0.00938 0.00494 -0.00319
CL3 5 0.283580 0.586659 0.180255 11.00000 0.01744 0.01781 =
0.01994 0.00340 0.00395 0.00508
C1 1 0.685252 0.230958 0.378100 11.00000 0.01580 0.01448 =
0.01480 0.00523 0.00260 0.00395
C2 1 0.818202 0.389366 0.210239 11.00000 0.01490 0.01681 =
0.01740 0.00405 0.00787 0.00312
C3 1 0.457862 0.255749 0.142047 11.00000 0.01484 0.01314 =
0.01572 -0.00161 0.00118 0.00311
C11 1 0.789049 0.135530 0.335635 11.00000 0.02037 0.01794 =
0.02058 0.00627 0.00432 0.00841
AFIX 137
H11A 2 0.896288 0.176237 0.332015 11.00000 -1.50000
H11B 2 0.733736 0.091959 0.257732 11.00000 -1.50000
H11C 2 0.803183 0.077662 0.390133 11.00000 -1.50000
AFIX 0
C12 1 0.528200 0.165074 0.401046 11.00000 0.01903 0.01935 =
0.01969 0.00707 0.00627 0.00183
AFIX 137
H12A 2 0.556046 0.121650 0.466725 11.00000 -1.50000
H12B 2 0.472365 0.106869 0.331072 11.00000 -1.50000
H12C 2 0.456061 0.224697 0.419971 11.00000 -1.50000
AFIX 0
C13 1 0.779196 0.305532 0.496331 11.00000 0.02248 0.02354 =
0.01496 0.00539 0.00081 0.00480
AFIX 137
H13A 2 0.806888 0.250522 0.552104 11.00000 -1.50000
H13B 2 0.710742 0.362704 0.526409 11.00000 -1.50000
H13C 2 0.879701 0.350796 0.485668 11.00000 -1.50000
AFIX 0
C21 1 0.858996 0.290964 0.118990 11.00000 0.02144 0.02255 =
0.02289 0.00340 0.01165 0.00870
AFIX 137
H21A 2 0.959839 0.320758 0.096282 11.00000 -1.50000
H21B 2 0.769214 0.272475 0.049961 11.00000 -1.50000
H21C 2 0.873861 0.217124 0.152734 11.00000 -1.50000
AFIX 0
C22 1 0.964510 0.427840 0.313959 11.00000 0.01516 0.02534 =
0.02391 0.00467 0.00436 -0.00113
AFIX 137
H22A 2 1.055508 0.469794 0.288068 11.00000 -1.50000
H22B 2 0.998283 0.355582 0.344279 11.00000 -1.50000
H22C 2 0.933090 0.482692 0.375708 11.00000 -1.50000
AFIX 0
C23 1 0.792220 0.502962 0.153660 11.00000 0.02310 0.01863 =
0.02121 0.00583 0.01086 0.00358
AFIX 137
H23A 2 0.785061 0.571139 0.213648 11.00000 -1.50000
H23B 2 0.690694 0.486182 0.093839 11.00000 -1.50000
H23C 2 0.884367 0.523857 0.117485 11.00000 -1.50000
AFIX 0
C31 1 0.481558 0.125338 0.093922 11.00000 0.02305 0.01518 =
0.02082 -0.00372 -0.00036 0.00480
AFIX 137
H31A 2 0.392796 0.091382 0.026551 11.00000 -1.50000
H31B 2 0.480460 0.074977 0.154879 11.00000 -1.50000
H31C 2 0.586512 0.126580 0.069678 11.00000 -1.50000
AFIX 0
C32 1 0.295144 0.253179 0.183645 11.00000 0.01138 0.01903 =
0.02366 0.00130 0.00117 0.00188
AFIX 137
H32A 2 0.277011 0.336554 0.210355 11.00000 -1.50000
H32B 2 0.299746 0.207114 0.248201 11.00000 -1.50000
H32C 2 0.205260 0.214234 0.118818 11.00000 -1.50000
AFIX 0
C33 1 0.441961 0.328978 0.040800 11.00000 0.02165 0.02037 =
0.01443 0.00102 0.00106 0.00694
AFIX 137
H33A 2 0.538213 0.325449 0.005922 11.00000 -1.50000
H33B 2 0.434062 0.413848 0.070728 11.00000 -1.50000
H33C 2 0.343501 0.294182 -0.018603 11.00000 -1.50000
AFIX 0
C99 1 1.058813 0.867928 0.245266 11.00000 0.04850 0.02113 =
0.02413 0.00429 0.00317 -0.00003
AFIX 23
H99A 2 0.963855 0.820052 0.262990 11.00000 -1.20000
H99B 2 1.141490 0.813027 0.234783 11.00000 -1.20000
AFIX 0
CL4 5 1.142304 0.986589 0.363260 11.00000 0.02401 0.02422 =
0.02316 0.00528 0.00149 0.00542
CL5 5 0.995902 0.924684 0.114219 11.00000 0.05879 0.04426 =
0.02301 0.00752 -0.00346 0.00327
HKLF 4
REM Lars in P-1
REM wR2 = 0.0373, GooF = S = 1.054, Restrained GooF = 1.054 for all data
REM R1 = 0.0205 for 6124 Fo > 4sig(Fo) and 0.0245 for all 6558 data
REM 199 parameters refined using 0 restraints
END
WGHT 0.0147 0.9642
REM Highest difference peak 1.760, deepest hole -1.012, 1-sigma level 0.125
Q1 1 0.4767 0.6646 0.2362 11.00000 0.05 1.76
Q2 1 0.5941 0.6452 0.3634 11.00000 0.05 1.09
Q3 1 0.5671 0.7194 0.3047 11.00000 0.05 1.08
Q4 1 0.4708 0.5954 0.2873 11.00000 0.05 0.97
Q5 1 0.5678 0.6397 0.2785 11.00000 0.05 0.70
Q6 1 0.5198 0.5594 0.3180 11.00000 0.05 0.70
Q7 1 0.7384 0.7562 0.3620 11.00000 0.05 0.66
Q8 1 0.4217 0.6822 0.1594 11.00000 0.05 0.65
Q9 1 0.5610 0.3127 0.1858 11.00000 0.05 0.61
Q10 1 0.4574 0.6018 0.3342 11.00000 0.05 0.58
;
_shelx_res_checksum 52647
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 0.53561(2) 0.65489(2) 0.29756(2) 0.01423(3) Uani d 1 . .
P P1 0.63223(6) 0.33330(4) 0.26499(4) 0.01110(9) Uani d 1 . .
S S1 0.55574(6) 0.47197(4) 0.36749(4) 0.01588(10) Uani d 1 . .
Cl Cl1 0.51329(8) 0.84355(5) 0.24639(6) 0.03068(13) Uani d 1 . .
Cl Cl2 0.78232(7) 0.73160(5) 0.41951(5) 0.02751(12) Uani d 1 . .
Cl Cl3 0.28358(6) 0.58666(4) 0.18025(5) 0.01819(10) Uani d 1 . .
C C1 0.6853(2) 0.23096(17) 0.37810(18) 0.0147(4) Uani d 1 . .
C C2 0.8182(2) 0.38937(18) 0.21024(18) 0.0156(4) Uani d 1 . .
C C3 0.4579(2) 0.25575(17) 0.14205(18) 0.0152(4) Uani d 1 . .
C C11 0.7890(3) 0.13553(18) 0.3356(2) 0.0189(4) Uani d 1 . .
H H11A 0.896288 0.176237 0.332015 0.028 Uiso calc 1 . .
H H11B 0.733736 0.091959 0.257732 0.028 Uiso calc 1 . .
H H11C 0.803183 0.077662 0.390133 0.028 Uiso calc 1 . .
C C12 0.5282(3) 0.16507(19) 0.4010(2) 0.0187(4) Uani d 1 . .
H H12A 0.556046 0.121650 0.466725 0.028 Uiso calc 1 . .
H H12B 0.472365 0.106869 0.331072 0.028 Uiso calc 1 . .
H H12C 0.456061 0.224697 0.419971 0.028 Uiso calc 1 . .
C C13 0.7792(3) 0.3055(2) 0.49633(19) 0.0204(4) Uani d 1 . .
H H13A 0.806888 0.250522 0.552104 0.031 Uiso calc 1 . .
H H13B 0.710742 0.362704 0.526409 0.031 Uiso calc 1 . .
H H13C 0.879701 0.350796 0.485668 0.031 Uiso calc 1 . .
C C21 0.8590(3) 0.2910(2) 0.1190(2) 0.0210(4) Uani d 1 . .
H H21A 0.959839 0.320758 0.096282 0.031 Uiso calc 1 . .
H H21B 0.769214 0.272475 0.049961 0.031 Uiso calc 1 . .
H H21C 0.873861 0.217124 0.152734 0.031 Uiso calc 1 . .
C C22 0.9645(3) 0.4278(2) 0.3140(2) 0.0217(4) Uani d 1 . .
H H22A 1.055508 0.469794 0.288068 0.033 Uiso calc 1 . .
H H22B 0.998283 0.355582 0.344279 0.033 Uiso calc 1 . .
H H22C 0.933090 0.482692 0.375708 0.033 Uiso calc 1 . .
C C23 0.7922(3) 0.50296(19) 0.1537(2) 0.0198(4) Uani d 1 . .
H H23A 0.785061 0.571139 0.213648 0.030 Uiso calc 1 . .
H H23B 0.690694 0.486182 0.093839 0.030 Uiso calc 1 . .
H H23C 0.884367 0.523857 0.117485 0.030 Uiso calc 1 . .
C C31 0.4816(3) 0.12534(18) 0.0939(2) 0.0209(4) Uani d 1 . .
H H31A 0.392796 0.091382 0.026551 0.031 Uiso calc 1 . .
H H31B 0.480460 0.074977 0.154879 0.031 Uiso calc 1 . .
H H31C 0.586512 0.126580 0.069678 0.031 Uiso calc 1 . .
C C32 0.2951(2) 0.25318(19) 0.1836(2) 0.0186(4) Uani d 1 . .
H H32A 0.277011 0.336554 0.210355 0.028 Uiso calc 1 . .
H H32B 0.299746 0.207114 0.248201 0.028 Uiso calc 1 . .
H H32C 0.205260 0.214234 0.118818 0.028 Uiso calc 1 . .
C C33 0.4420(3) 0.32898(19) 0.04080(19) 0.0191(4) Uani d 1 . .
H H33A 0.538213 0.325449 0.005922 0.029 Uiso calc 1 . .
H H33B 0.434062 0.413848 0.070728 0.029 Uiso calc 1 . .
H H33C 0.343501 0.294182 -0.018603 0.029 Uiso calc 1 . .
C C99 1.0588(4) 0.8679(2) 0.2453(2) 0.0322(6) Uani d 1 . .
H H99A 0.963855 0.820052 0.262990 0.039 Uiso calc 1 . .
H H99B 1.141490 0.813027 0.234783 0.039 Uiso calc 1 . .
Cl Cl4 1.14230(7) 0.98659(5) 0.36326(5) 0.02400(11) Uani d 1 . .
Cl Cl5 0.99590(10) 0.92468(7) 0.11422(6) 0.04378(17) Uani d 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 0.01635(4) 0.01008(3) 0.01700(5) 0.00177(2) 0.00743(3) -0.00052(2)
P1 0.0114(2) 0.0111(2) 0.0110(2) 0.00285(16) 0.00292(18) 0.00101(17)
S1 0.0220(2) 0.0139(2) 0.0133(2) 0.00565(17) 0.00704(19) 0.00088(17)
Cl1 0.0464(3) 0.0118(2) 0.0372(3) 0.0048(2) 0.0158(3) 0.0055(2)
Cl2 0.0202(2) 0.0244(3) 0.0320(3) -0.00319(19) 0.0049(2) -0.0094(2)
Cl3 0.0174(2) 0.0178(2) 0.0199(3) 0.00508(17) 0.00395(19) 0.00340(18)
C1 0.0158(9) 0.0145(8) 0.0148(10) 0.0040(7) 0.0026(8) 0.0052(7)
C2 0.0149(9) 0.0168(9) 0.0174(11) 0.0031(7) 0.0079(8) 0.0041(7)
C3 0.0148(9) 0.0131(8) 0.0157(10) 0.0031(7) 0.0012(8) -0.0016(7)
C11 0.0204(10) 0.0179(9) 0.0206(11) 0.0084(8) 0.0043(8) 0.0063(8)
C12 0.0190(9) 0.0193(9) 0.0197(11) 0.0018(7) 0.0063(8) 0.0071(8)
C13 0.0225(10) 0.0235(10) 0.0150(11) 0.0048(8) 0.0008(9) 0.0054(8)
C21 0.0214(10) 0.0226(10) 0.0229(12) 0.0087(8) 0.0117(9) 0.0034(8)
C22 0.0152(9) 0.0253(10) 0.0239(12) -0.0011(8) 0.0044(9) 0.0047(9)
C23 0.0231(10) 0.0186(9) 0.0212(12) 0.0036(8) 0.0109(9) 0.0058(8)
C31 0.0230(10) 0.0152(9) 0.0208(12) 0.0048(8) -0.0004(9) -0.0037(8)
C32 0.0114(8) 0.0190(9) 0.0237(12) 0.0019(7) 0.0012(8) 0.0013(8)
C33 0.0217(10) 0.0204(10) 0.0144(11) 0.0069(8) 0.0011(8) 0.0010(8)
C99 0.0485(15) 0.0211(11) 0.0241(13) 0.0000(10) 0.0032(12) 0.0043(9)
Cl4 0.0240(2) 0.0242(2) 0.0232(3) 0.00542(19) 0.0015(2) 0.0053(2)
Cl5 0.0588(5) 0.0443(4) 0.0230(3) 0.0033(3) -0.0035(3) 0.0075(3)
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
Cl3 Au1 Cl2 . . 176.996(18) y
Cl3 Au1 Cl1 . . 88.53(2) y
Cl2 Au1 Cl1 . . 89.55(2) y
Cl3 Au1 S1 . . 93.402(18) y
Cl2 Au1 S1 . . 88.30(2) y
Cl1 Au1 S1 . . 174.441(19) y
C3 P1 C2 . . 112.33(9) y
C3 P1 C1 . . 111.29(9) y
C2 P1 C1 . . 111.38(9) y
C3 P1 S1 . . 110.17(6) y
C2 P1 S1 . . 111.66(6) y
C1 P1 S1 . . 99.33(6) y
P1 S1 Au1 . . 117.50(3) y
C12 C1 C11 . . 108.93(16) ?
C12 C1 C13 . . 106.51(17) ?
C11 C1 C13 . . 109.07(17) ?
C12 C1 P1 . . 110.11(14) ?
C11 C1 P1 . . 110.82(14) ?
C13 C1 P1 . . 111.28(13) ?
C22 C2 C23 . . 106.45(17) ?
C22 C2 C21 . . 110.01(17) ?
C23 C2 C21 . . 108.11(17) ?
C22 C2 P1 . . 109.39(14) ?
C23 C2 P1 . . 111.29(13) ?
C21 C2 P1 . . 111.46(14) ?
C31 C3 C33 . . 108.18(17) ?
C31 C3 C32 . . 109.39(16) ?
C33 C3 C32 . . 106.69(17) ?
C31 C3 P1 . . 112.55(14) ?
C33 C3 P1 . . 109.73(13) ?
C32 C3 P1 . . 110.12(14) ?
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 ?
C3 C33 H33A . . 109.5 ?
C3 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C3 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
Cl4 C99 Cl5 . . 111.42(13) ?
Cl4 C99 H99A . . 109.3 ?
Cl5 C99 H99A . . 109.3 ?
Cl4 C99 H99B . . 109.3 ?
Cl5 C99 H99B . . 109.3 ?
H99A C99 H99B . . 108.0 ?
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 Cl3 . 2.2860(5) y
Au1 Cl2 . 2.2894(6) y
Au1 Cl1 . 2.3013(5) y
Au1 S1 . 2.3323(5) y
P1 C3 . 1.888(2) y
P1 C2 . 1.8906(19) y
P1 C1 . 1.906(2) y
P1 S1 . 2.0658(6) y
C1 C12 . 1.537(3) ?
C1 C11 . 1.540(3) ?
C1 C13 . 1.541(3) ?
C2 C22 . 1.536(3) ?
C2 C23 . 1.540(3) ?
C2 C21 . 1.542(3) ?
C3 C31 . 1.538(3) ?
C3 C33 . 1.542(3) ?
C3 C32 . 1.542(3) ?
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 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C99 Cl4 . 1.760(3) ?
C99 Cl5 . 1.770(3) ?
C99 H99A . 0.9900 ?
C99 H99B . 0.9900 ?
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
C23 H23A Au1 . 0.98 2.69 3.438(2) 133.6 yes
C13 H13B S1 . 0.98 2.61 3.131(2) 113.6 yes
C32 H32A S1 . 0.98 2.83 3.323(2) 111.9 yes
C23 H23A Cl2 . 0.98 2.82 3.778(2) 167.5 yes
C32 H32A Cl3 . 0.98 2.88 3.759(2) 150.3 yes
C33 H33B Cl3 . 0.98 2.73 3.623(2) 151.5 yes
C99 H99A Cl2 . 0.99 2.84 3.749(3) 152.7 yes
C99 H99B Cl3 1_655 0.99 2.96 3.903(3) 159.9 yes
C22 H22A Cl3 1_655 0.98 2.82 3.791(2) 171.2 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 . . . . -78.75(7) y
C2 P1 S1 Au1 . . . . 46.80(8) y
C1 P1 S1 Au1 . . . . 164.36(6) y
Cl3 Au1 S1 P1 . . . . 82.19(3) y
Cl2 Au1 S1 P1 . . . . -100.28(3) y
C3 P1 C1 C12 . . . . -41.56(16) ?
C2 P1 C1 C12 . . . . -167.75(13) ?
S1 P1 C1 C12 . . . . 74.48(14) ?
C3 P1 C1 C11 . . . . 79.02(16) ?
C2 P1 C1 C11 . . . . -47.17(16) ?
S1 P1 C1 C11 . . . . -164.93(13) ?
C3 P1 C1 C13 . . . . -159.43(13) ?
C2 P1 C1 C13 . . . . 74.39(16) ?
S1 P1 C1 C13 . . . . -43.38(14) ?
C3 P1 C2 C22 . . . . -168.80(13) ?
C1 P1 C2 C22 . . . . -43.18(16) ?
S1 P1 C2 C22 . . . . 66.86(15) ?
C3 P1 C2 C23 . . . . 73.86(16) ?
C1 P1 C2 C23 . . . . -160.53(14) ?
S1 P1 C2 C23 . . . . -50.49(16) ?
C3 P1 C2 C21 . . . . -46.91(17) ?
C1 P1 C2 C21 . . . . 78.70(17) ?
S1 P1 C2 C21 . . . . -171.26(13) ?
C2 P1 C3 C31 . . . . 77.86(17) ?
C1 P1 C3 C31 . . . . -47.81(17) ?
S1 P1 C3 C31 . . . . -156.98(13) ?
C2 P1 C3 C33 . . . . -42.66(16) ?
C1 P1 C3 C33 . . . . -168.32(13) ?
S1 P1 C3 C33 . . . . 82.51(13) ?
C2 P1 C3 C32 . . . . -159.80(13) ?
C1 P1 C3 C32 . . . . 74.54(15) ?
S1 P1 C3 C32 . . . . -34.64(15) ?