#------------------------------------------------------------------------------
#$Date: 2023-12-20 04:03:28 +0100 (Wed, 20 Dec 2023) $
#$Revision: 288434 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022969.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_2022969
loop_
_publ_author_name
'Upmann, Daniel'
'Jones, Peter G.'
'Bockfeld, Dirk'
'T\^arcoveanu, Eliza'
_publ_section_title
;
Crystal structures of sixteen phosphane chalcogenide complexes of gold(I)
chloride, bromide and iodide
;
_journal_coeditor_code YZ2044
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023010459
_journal_volume 80
_journal_year 2023
_chemical_formula_iupac '[Au Cl (C10 H23 P Se)]'
_chemical_formula_moiety 'C10 H23 Au Cl P Se'
_chemical_formula_sum 'C10 H23 Au Cl P Se'
_chemical_formula_weight 485.63
_chemical_name_systematic
;
[(tert-Butyl)bis(propan-2-yl)phosphane selenide-\kSe]chloridogold
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 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 92.389(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.2215(2)
_cell_length_b 11.3519(3)
_cell_length_c 15.2400(4)
_cell_measurement_reflns_used 9950
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.6703
_cell_measurement_theta_min 2.2333
_cell_volume 1421.11(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.950
_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 0.0382
_diffrn_reflns_av_unetI/netI 0.0223
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 36891
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.739
_diffrn_reflns_theta_min 2.238
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 13.181
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.36833
_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 2.270
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 912
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_refine_diff_density_max 1.740
_refine_diff_density_min -1.124
_refine_ls_extinction_coef 0.00065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 135
_refine_ls_number_reflns 4214
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0314
_refine_ls_R_factor_gt 0.0210
_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^)+(0.0131P)^2^+2.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0406
_refine_ls_wR_factor_ref 0.0437
_reflns_number_gt 3424
_reflns_number_total 4214
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2044sup1.cif
_cod_data_source_block 6a
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022969
_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 0.091
_shelx_estimated_absorpt_t_max 0.178
_shelx_hkl_file
;
1 0 -1 7324.09 345.692 3
-1 0 1 7293.15 371.228 6
-1 0 1 7431.72 389.624 9
1 0 -1 7886.92 382.867 6
1 0 -1 7501.43 376.648 13
1 0 -1 7799.04 388.767 8
1 0 -1 7635.92 388.368 11
-1 0 1 7481.61 381.136 11
2 0 -2 980245. 17648.1 8
-2 0 2 936542. 17554.5 6
-2 0 2 933845. 17449.0 3
2 0 -2 954953. 17427.6 3
-2 0 2 947063. 17652.6 9
2 0 -2 965716. 17577.3 13
2 0 -2 950212. 17540.7 9
-2 0 2 973058. 17597.9 13
-2 0 2 916122. 17571.5 11
2 0 -2 999999. 17600.0 6
2 0 -2 952021. 17609.4 11
-3 0 3 26050.4 887.500 12
3 0 -3 25601.1 861.940 16
-3 0 3 26739.8 1281.61 13
-3 0 3 27362.7 916.153 16
-3 0 3 25483.2 1246.60 11
-3 0 3 26681.7 1257.73 6
3 0 -3 24946.3 1183.11 9
3 0 -3 26194.2 1149.49 3
-3 0 3 25872.3 1185.75 3
4 0 -4 217512. 5528.44 1
4 0 -4 225261. 5333.02 9
-4 0 4 222268. 5457.44 13
-4 0 4 214287. 5455.58 11
-4 0 4 218553. 5303.29 3
-4 0 4 215599. 5423.54 6
4 0 -4 212431. 4299.35 16
-4 0 4 211956. 4415.54 12
4 0 -4 218684. 4842.20 7
-5 0 5 109224. 3614.26 13
-5 0 5 105272. 3510.61 3
5 0 -5 99219.2 2952.52 4
-5 0 5 111360. 3654.34 6
5 0 -5 104436. 3018.03 7
5 0 -5 110639. 3975.53 5
5 0 -5 107317. 3437.64 9
-5 0 5 108590. 3670.84 11
5 0 -5 106915. 3727.18 1
-5 0 5 100798. 2233.93 12
6 0 -6 62118.7 2323.57 7
-6 0 6 62294.7 2858.96 13
-6 0 6 65245.0 2908.70 6
-6 0 6 63379.2 2863.63 3
6 0 -6 56812.5 2865.97 1
6 0 -6 57587.4 3035.88 5
-6 0 6 57809.0 2813.55 11
-7 0 7 47771.7 2729.87 11
-7 0 7 49133.8 2731.94 13
7 0 -7 47743.0 2763.14 1
7 0 -7 47997.4 2163.03 7
7 0 -7 47314.9 2976.92 5
-7 0 7 48685.4 2754.35 3
-8 0 8 24222.5 2090.62 11
8 0 -8 18632.5 2011.53 5
-8 0 8 23167.0 2011.21 13
-8 0 8 23492.1 2059.05 3
-9 0 9 11193.2 1509.38 13
-9 0 9 9785.19 1451.10 11
9 0 -9 12788.3 1801.65 5
-10 0 10 5069.35 1181.65 11
1 -1 -1 32692.4 1050.65 11
1 -1 -1 32826.7 1147.92 3
-1 1 1 34625.5 1128.01 16
1 -1 -1 32075.3 1095.13 12
-1 -1 1 34333.2 1284.66 1
1 1 -1 35118.7 1076.63 7
-1 1 1 34212.0 1069.59 5
-1 1 1 33024.7 1145.89 3
1 1 -1 34789.3 1279.55 1
-1 -1 1 33301.5 1159.53 8
1 1 -1 33986.5 1074.61 13
1 -1 -1 34277.0 1083.36 6
1 -1 -1 33843.7 1123.76 16
1 1 -1 32302.6 1147.91 8
-1 -1 1 33455.7 1013.71 7
-1 -1 1 35197.9 1070.90 13
-1 1 1 33403.1 1066.04 6
1 -1 -1 34496.7 1063.76 5
-1 1 1 32968.0 1085.53 12
2 -1 -2 950.642 232.261 12
-2 -1 2 624.797 168.336 13
2 -1 -2 715.622 188.460 3
2 1 -2 603.735 174.203 13
-2 1 2 666.958 189.506 16
2 1 -2 525.515 169.943 9
2 -1 -2 778.268 206.203 13
2 1 -2 629.598 178.724 6
2 1 -2 710.061 156.801 3
2 -1 -2 681.601 184.109 11
-2 -1 2 847.112 171.715 3
-2 -1 2 723.141 152.994 7
-2 1 2 965.705 180.643 9
2 1 -2 1221.92 286.254 1
-2 1 2 488.123 144.838 13
2 1 -2 836.748 173.368 7
-2 1 2 1022.24 255.891 11
-2 -1 2 1094.41 257.494 8
2 -1 -2 1003.29 215.867 16
2 -1 -2 795.242 205.307 5
2 1 -2 628.724 178.984 8
-2 1 2 1028.23 238.979 3
-2 1 2 635.756 220.490 6
2 -1 -2 643.195 185.233 6
-2 1 2 991.338 211.494 12
3 1 -3 340.322 152.266 7
3 -1 -3 705.339 275.817 5
-3 1 3 726.599 189.560 16
3 1 -3 1168.64 327.533 1
-3 1 3 619.212 225.995 6
3 -1 -3 556.940 181.131 16
3 1 -3 368.168 164.868 9
-3 1 3 1161.16 329.314 11
-3 -1 3 582.295 256.404 13
-3 -1 3 643.920 212.464 3
3 1 -3 834.789 203.760 3
-3 -1 3 709.377 219.528 11
3 -1 -3 738.331 234.555 8
-3 1 3 522.478 202.798 9
-3 1 3 656.740 187.951 12
-3 1 3 701.440 266.593 3
-3 -1 3 1036.73 319.785 8
-3 1 3 969.084 289.976 13
4 -1 -4 488.860 307.939 5
-4 1 4 742.485 240.124 11
4 1 -4 463.367 316.203 1
-4 1 4 362.223 239.578 3
-4 1 4 467.516 187.190 12
-4 -1 4 260.356 289.863 13
-4 1 4 624.748 246.942 6
-4 -1 4 445.543 204.182 11
-4 1 4-67.6276 245.201 13
-4 1 4 433.284 171.241 16
-4 -1 4 308.868 192.952 3
4 -1 -4 526.305 174.159 16
4 1 -4 231.107 181.189 7
4 1 -4 562.581 289.807 9
4 -1 -4 480.985 101.098 4
-5 1 5 1856.40 488.230 6
5 -1 -5 1027.93 384.883 5
-5 -1 5 1291.38 355.245 3
5 1 -5 1493.21 490.887 1
5 1 -5 1451.85 324.700 7
-5 1 5 1271.33 432.970 3
5 -1 -5 1971.18 323.330 16
-5 -1 5 1882.44 499.814 11
-5 1 5 1368.80 294.348 16
-5 1 5 1222.46 303.504 12
-5 1 5 1454.74 423.337 11
5 -1 -5 1400.66 183.173 4
-5 -1 5 1832.47 464.601 13
-5 1 5 1385.88 425.147 13
5 1 -5 1679.50 474.588 9
-6 1 6 4929.72 480.149 12
6 1 -6 5465.79 673.998 7
-6 1 6 5198.63 805.647 6
-6 -1 6 4120.06 728.981 13
6 1 -6 4464.86 842.233 1
-6 -1 6 4642.43 776.406 11
6 -1 -6 5211.85 619.859 7
6 -1 -6 4185.89 438.846 16
6 1 -6 5280.71 810.827 9
-6 1 6 4140.01 721.260 3
-6 1 6 4322.67 780.909 11
-6 -1 6 4803.14 770.336 3
6 1 -6 4400.53 816.401 5
-6 1 6 3813.14 733.738 13
6 -1 -6 3672.26 669.751 1
6 -1 -6 3305.89 720.652 5
7 1 -7 2223.87 666.059 1
-7 1 7 3660.96 786.124 6
7 1 -7 1975.11 537.539 9
7 -1 -7 2241.49 669.570 5
-7 1 7 3033.33 707.413 3
-7 1 7 2916.17 716.109 13
-7 -1 7 2885.86 692.428 13
-7 -1 7 2579.61 703.315 11
7 1 -7 2675.14 535.324 7
-7 1 7 2040.74 604.198 11
7 -1 -7 1938.53 570.944 1
-7 -1 7 2281.43 589.988 3
7 -1 -7 2110.34 430.356 7
7 1 -7 2632.35 781.496 5
8 1 -8 354.701 571.188 5
-8 1 8 768.538 487.262 6
-8 1 8 1052.29 493.800 11
8 -1 -8 913.502 602.832 5
-8 -1 8 987.149 457.750 3
-8 1 8 585.447 460.185 13
-8 1 8 88.9272 393.821 3
-8 -1 8 631.602 519.570 13
-8 -1 8 686.695 482.844 11
9 -1 -9 557.557 660.465 5
-9 1 9 322.802 500.189 11
-9 -1 9 617.205 527.578 11
-9 -1 9 54.9922 447.997 13
9 1 -9 442.054 526.831 5
-10 -1 10-890.543 551.241 11
-10 -1 10-326.270 550.007 13
0 2 0 490529. 9460.12 12
0 -2 0 471729. 9942.69 7
0 -2 0 480152. 9488.98 16
0 2 0 476017. 9921.55 7
0 2 0 490317. 9508.05 16
0 2 0 485812. 9205.16 10
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0 2 0 481353. 9223.29 8
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0 -2 0 492356. 9233.38 8
0 -2 0 493647. 9233.53 10
0 2 0 475413. 9407.64 5
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1 2 -1 58617.4 1611.60 12
1 -2 -1 57692.2 1909.12 16
1 -2 -1 57710.0 1782.29 5
1 2 -1 58725.4 1844.85 8
-1 2 1 58272.0 1917.50 16
1 2 -1 57192.6 1662.10 10
1 -2 -1 60048.1 1899.23 3
-1 2 1 56919.3 1877.08 3
-1 2 1 56081.8 1857.00 12
1 2 -1 64222.5 2141.06 7
-1 -2 1 57191.1 1629.90 12
-1 -2 1 58951.7 2034.16 7
-1 -2 1 52515.0 1608.00 16
1 -2 -1 61665.7 1836.88 2
-1 -2 1 57771.5 1673.68 10
-1 -2 1 58171.0 2176.18 1
1 2 -1 59207.2 1647.51 16
-1 2 1 56264.0 1859.16 6
-1 2 1 55956.8 1776.91 5
1 -2 -1 58848.4 1903.64 12
2 -2 -2 760156. 14653.3 3
2 -2 -2 781301. 14407.0 5
-2 -2 2 768043. 14403.1 13
-2 2 2 772368. 14440.1 5
-2 -2 2 744376. 14694.8 8
2 2 -2 750104. 15139.4 1
-2 -2 2 738149. 13703.5 16
2 -2 -2 758690. 14570.2 12
2 2 -2 755281. 13646.9 16
-2 -2 2 740715. 14162.9 7
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-2 2 2 742601. 14725.0 3
2 2 -2 754078. 13617.0 12
2 2 -2 760667. 14458.6 7
2 -2 -2 748648. 14583.8 16
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-2 -2 2 734599. 13687.0 12
-2 -2 2 745289. 15081.8 1
-2 2 2 762539. 14409.9 6
-3 2 3 91377.8 2834.72 6
-3 2 3 87116.5 2784.99 12
3 2 -3 89611.6 3272.79 1
3 -2 -3 93169.4 2908.37 5
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-3 2 3 92264.7 2551.12 9
-3 -2 3 91216.8 3053.10 8
-3 -2 3 90911.1 2553.01 3
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3 -2 -3 86579.7 2838.42 16
-3 -2 3 92415.9 2846.29 13
3 2 -3 91590.6 2696.88 7
-3 -2 3 91768.4 2500.54 7
-4 -2 4 236908. 5566.86 3
4 2 -4 231587. 6626.17 1
-4 -2 4 244261. 6263.84 8
-4 -2 4 243530. 6022.98 11
-4 2 4 233000. 6224.47 3
-4 2 4 240955. 5995.24 6
4 2 -4 238645. 5640.28 7
4 -2 -4 239310. 6172.09 5
-4 2 4 236509. 6027.98 11
4 2 -4 241387. 6263.93 9
-4 2 4 231049. 5788.58 12
4 -2 -4 237599. 5900.77 16
-4 -2 4 248905. 6011.24 13
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-5 2 5 15527.5 1263.95 6
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5 -2 -5 15406.7 1160.08 16
-5 -2 5 16626.2 1155.94 3
-5 -2 5 16052.7 1361.40 8
5 2 -5 13986.8 1427.97 1
-5 2 5 15625.2 1167.45 12
5 2 -5 16967.7 1395.07 9
5 2 -5 17165.1 1177.98 7
-5 -2 5 15381.8 1284.42 11
5 -2 -5 15083.6 1336.81 5
-5 2 5 13855.9 1279.83 3
6 2 -6 31598.7 1777.46 7
-6 2 6 31088.2 1709.55 12
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-6 -2 6 30783.1 1980.02 13
6 2 -6 29777.0 1990.57 9
-6 -2 6 28639.5 1750.60 3
-6 -2 6 30685.7 1989.01 11
6 -2 -6 30545.2 1621.47 16
6 -2 -6 30787.1 2110.93 5
-6 2 6 30736.1 2007.57 11
6 2 -6 31583.0 2329.82 1
-6 2 6 33265.5 2057.64 6
7 -2 -7 15610.4 1639.83 5
-7 2 7 15509.8 1516.07 6
7 2 -7 15368.3 1731.73 1
-7 -2 7 16261.0 1589.96 11
-7 -2 7 16335.3 1557.98 13
-7 2 7 16604.8 1606.25 11
-7 -2 7 16802.9 1490.80 3
7 2 -7 14400.3 1474.30 9
-7 2 7 16787.8 1690.65 3
7 -2 -7 16615.7 1239.24 7
-8 2 8 349.467 473.061 3
8 -2 -8 146.595 452.379 5
8 2 -8-75.4591 631.600 5
-8 -2 8 387.532 446.895 13
-8 -2 8-112.283 450.557 11
-8 2 8 306.931 380.949 6
8 2 -8 168.191 357.909 9
9 -2 -9 32823.6 2882.94 5
9 2 -9 37828.7 3179.54 5
-9 -2 9 39148.9 2896.99 13
-9 2 9 40405.8 2936.39 6
-9 -2 9 31915.0 2643.90 11
-10 -2 10 1351.76 753.975 13
-10 -2 10 257.510 555.711 11
0 3 0 1501.46 418.115 7
0 3 0 1420.39 271.276 10
0 -3 0 1281.00 320.794 16
0 -3 0 620.822 219.440 8
0 -3 0 1186.75 319.843 15
0 3 0 786.652 280.317 12
0 3 0 1454.48 271.694 8
0 -3 0 1394.82 298.048 12
0 3 0 1342.87 307.104 15
0 -3 0 1683.45 299.181 10
0 3 0 1523.54 313.262 16
0 3 0 943.686 273.840 5
0 -3 0 1422.90 318.027 5
0 -3 0 1670.49 439.386 7
-1 -3 1 1746.04 299.120 16
1 -3 -1 977.297 360.689 7
1 -3 -1 3597.64 500.140 12
1 3 -1 2037.50 417.669 15
-1 -3 1 1435.14 275.197 12
1 3 -1 2337.45 459.433 7
-1 3 1 1313.07 329.216 5
-1 3 1 1612.86 370.261 12
-1 3 1 1034.96 283.455 16
-1 -3 1 1568.21 322.570 8
1 -3 -1 1850.57 388.993 5
1 -3 -1 2952.67 458.407 16
1 3 -1 1786.23 331.225 8
1 -3 -1 1621.90 330.205 3
-1 -3 1 1730.40 347.078 10
1 3 -1 991.732 237.289 12
1 3 -1 2050.40 356.736 16
-1 -3 1 2030.16 418.379 7
-1 3 1 1559.08 376.895 2
1 3 -1 1610.18 301.774 10
2 -3 -2 2570.27 473.026 16
-2 3 2 2217.16 443.926 6
-2 -3 2 2229.62 315.697 12
2 3 -2 2728.66 375.547 10
-2 -3 2 2319.65 330.861 16
2 -3 -2 3072.07 327.085 14
-2 3 2 2823.87 502.767 12
-2 3 2 2843.63 268.932 4
2 3 -2 2655.44 323.854 16
-2 -3 2 2443.30 478.803 8
-2 -3 2 2172.84 425.448 13
2 -3 -2 2467.40 423.692 5
2 -3 -2 2973.57 405.650 2
2 3 -2 2897.09 340.597 12
2 3 -2 2286.09 481.126 7
-2 3 2 2116.89 465.092 3
-3 -3 3 2123.75 363.318 3
-3 3 3 1698.12 408.178 6
3 3 -3 1391.74 182.513 12
3 -3 -3 1797.52 393.119 5
-3 -3 3 2343.28 290.346 16
-3 3 3 2041.07 440.632 12
-3 -3 3 2240.00 485.884 8
3 3 -3 2049.39 528.124 1
3 3 -3 2053.33 459.484 7
3 -3 -3 1908.10 429.492 16
-3 -3 3 1936.22 436.284 13
-3 3 3 2007.64 486.028 3
4 3 -4 14.6785 381.467 9
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-5 -7 -16 1630.90 944.283 8
4 7 17 60056.0 4515.97 7
4 -7 17 61621.8 4218.01 3
3 -7 18 2542.64 935.772 3
-2 -7 -19 21845.6 3157.81 5
5 -8 16 558.236 598.828 3
8 0 14 66.5177 1003.68 14
-8 0 -14 1088.60 878.415 4
7 0 15 73041.4 5433.82 14
7 0 15 89898.1 4961.84 7
-7 0 -15 88018.7 5184.93 4
6 0 16 5244.48 1543.16 14
6 0 16 9029.76 1508.57 7
-6 0 -16 8904.86 1618.17 4
5 0 17 71170.7 5381.52 14
5 0 17 75391.7 4238.05 7
-5 0 -17 74419.8 4648.66 4
4 0 18 38540.6 3985.01 14
-4 0 -18 45203.3 3534.02 4
3 0 19 48515.3 4644.59 14
-3 0 -19 51049.2 3783.62 4
3 0 19 48173.0 3279.61 3
-2 0 -20 34683.3 3107.37 4
2 0 20 30048.8 2743.29 3
1 0 21 19934.2 2336.27 3
8 -1 14-820.895 1015.32 14
-8 1 -14 1549.64 735.480 4
7 1 15 1663.68 1219.59 14
7 -1 15 1590.61 909.703 14
7 1 15 752.729 573.409 7
7 -1 15 717.525 608.087 7
-7 -1 -15 2913.05 1205.06 4
-7 1 -15 873.835 684.278 4
6 1 16-349.859 828.230 14
6 -1 16 535.089 912.720 14
6 1 16 819.122 553.882 7
6 -1 16 408.374 490.863 7
-6 -1 -16-286.369 496.639 4
-6 1 -16-114.170 567.862 4
5 1 17 1862.08 1199.17 14
5 -1 17 3889.50 1310.47 14
5 1 17 1528.28 711.714 7
5 -1 17 3941.41 933.788 7
-5 -1 -17 2869.58 920.411 4
-5 1 -17 2733.07 1007.17 4
4 1 18 1797.46 1236.59 14
4 -1 18 1557.38 1181.89 14
-4 -1 -18 2557.47 1058.34 4
-4 1 -18 2063.04 859.351 4
3 1 19 2557.09 1168.23 14
3 -1 19 707.301 1057.76 14
-3 -1 -19-94.8570 556.578 4
-3 1 -19 756.868 821.899 4
3 1 19 637.437 528.909 3
3 -1 19 416.753 531.710 3
-2 -1 -20 651.360 663.787 4
-2 1 -20 903.166 770.625 4
2 1 20-210.372 552.882 3
2 -1 20 392.445 610.510 3
1 1 21-415.635 499.965 3
9 -2 13 44427.6 4192.01 14
8 -2 14 2415.81 1283.15 14
-8 2 -14 1979.52 967.111 4
7 2 15 97087.9 6377.16 14
7 -2 15 94573.1 6044.79 14
7 2 15 99178.4 5334.94 7
7 -2 15 99801.9 5352.65 7
-7 -2 -15 96791.5 5594.39 4
-7 2 -15 100506. 5567.50 4
6 2 16 25555.4 2581.23 7
6 2 16 22870.0 3020.63 14
6 -2 16 20096.0 2773.79 14
6 -2 16 21817.5 2348.19 7
-6 -2 -16 23105.6 2620.37 4
-6 2 -16 23048.3 2551.90 4
5 2 17 112492. 6787.52 14
5 -2 17 93574.7 6188.06 14
5 2 17 107086. 5257.86 7
5 -2 17 96428.7 4926.71 7
-5 -2 -17 102041. 5590.58 4
-5 2 -17 105130. 5659.07 4
4 2 18 35893.4 3949.51 14
4 -2 18 36468.4 3834.32 14
-4 -2 -18 35823.7 3207.24 4
-4 2 -18 35223.3 3205.20 4
3 -2 19 48526.6 3417.91 3
3 2 19 53602.8 4851.03 14
3 -2 19 53846.3 4835.41 14
-3 -2 -19 52234.0 3852.95 4
-3 2 -19 47538.8 3741.44 4
-2 -2 -20 34128.8 3057.16 4
2 2 20 34192.6 2937.47 3
2 -2 20 30994.0 2843.99 3
1 2 21 16948.7 2191.49 3
8 -3 14 89.6088 715.443 14
-8 3 -14-677.201 746.180 4
7 -3 15-878.681 897.057 14
7 3 15 746.801 658.788 7
7 -3 15 126.001 582.081 7
-7 3 -15 350.694 530.777 4
6 3 16-73.2809 1063.45 14
6 -3 16 528.282 945.484 14
6 3 16 1845.02 896.797 7
6 -3 16-148.979 539.321 7
-6 -3 -16-645.717 765.035 4
-6 3 -16 563.800 562.198 4
5 3 17 101.318 849.445 14
5 -3 17 695.794 1012.02 14
5 3 17-872.002 945.274 7
5 -3 17 196.765 608.755 7
-5 -3 -17 338.302 553.718 4
-5 3 -17 472.003 589.582 4
4 3 18 2589.46 1487.35 14
4 -3 18 2190.56 1088.78 14
-4 -3 -18 162.504 632.741 4
-4 3 -18 983.943 694.107 4
4 -3 18 1100.43 573.817 3
3 -3 19 1090.30 902.180 14
-3 -3 -19 660.572 586.067 4
3 -3 19 77.9175 491.760 3
-2 -3 -20-568.147 817.497 4
2 3 20 1218.99 838.351 3
2 -3 20 1077.07 884.521 3
7 -4 15 72575.2 5085.82 14
7 4 15 83008.1 5065.07 7
7 -4 15 78973.3 4870.28 7
-7 4 -15 77493.8 5001.38 4
6 -4 16 11741.4 2019.24 14
6 4 16 12357.3 1875.03 7
6 -4 16 10094.8 1657.37 7
-6 4 -16 14838.7 2090.55 4
6 -4 16 7580.21 1507.25 10
5 -4 17 81441.8 5503.95 14
5 4 17 92289.4 5124.35 7
5 -4 17 75167.3 4459.86 7
-5 4 -17 87259.3 5260.98 4
4 -4 18 28140.9 2656.68 3
4 -4 18 29609.6 3406.43 14
-4 -4 -18 29843.9 2976.59 4
3 -4 19 46904.2 4401.43 14
3 -4 19 42124.8 3356.55 3
2 4 20 25502.8 2593.59 3
2 -4 20 25426.3 2705.38 3
6 -5 16-302.222 801.008 14
6 5 16 163.678 595.502 7
6 -5 16 921.131 685.908 7
6 -5 16 13.7327 630.285 10
5 -5 17 19.7274 630.466 14
5 5 17-39.6904 768.953 7
5 -5 17-47.1770 531.225 7
4 -5 18 967.706 785.552 14
4 -5 18 3194.08 1011.12 3
3 -5 19 1276.61 944.855 14
3 -5 19 54.3810 604.874 3
7 -6 15 61750.4 4614.77 10
6 -6 16 7923.29 1741.94 10
5 6 17 62791.9 4554.42 7
5 -6 17 66274.7 4728.82 10
4 -6 18 22218.6 2494.39 3
4 -6 18 22464.6 2880.17 14
7 0 16-262.735 778.364 7
6 0 17-1224.55 857.898 7
2 0 21-1.69597 656.607 3
7 1 16 13253.0 1951.81 7
7 -1 16 13733.4 2008.80 7
6 -1 17 41465.6 4133.27 14
6 1 17 44389.6 3445.72 7
6 -1 17 42751.4 3351.97 7
5 -1 18 54232.1 4755.26 14
3 -1 20 78762.0 4511.32 3
2 1 21 9244.22 1613.44 3
2 -1 21 10498.8 1788.64 3
7 -2 16 236.817 915.146 14
7 -2 16 577.934 597.251 7
6 -2 17-870.072 1104.82 14
6 2 17-241.950 478.764 7
6 -2 17 117.639 592.031 7
5 -2 18-1182.55 1082.82 14
3 -2 20 593.836 590.917 3
2 2 21 10.2516 575.921 3
8 -3 15 14234.9 2360.85 14
7 -3 16 13442.2 2241.59 14
6 3 17 36895.6 3242.96 7
6 -3 17 33212.3 3042.29 7
6 -3 17 31593.0 3499.66 14
5 -3 18 45659.3 4281.24 14
3 -3 20 55283.0 3873.06 3
7 -4 16 1585.66 1146.63 14
6 -4 17-677.697 785.623 14
6 -4 17-1353.31 868.049 7
5 -4 18 596.359 831.630 14
3 -4 20-460.051 642.480 3
6 -5 17 38207.7 3677.20 14
5 -5 18 34488.5 3593.27 14
6 0 18 13944.8 1935.89 7
6 1 18 160.563 626.527 7
6 -1 18-79.6340 638.820 7
6 2 18 19965.2 2425.53 7
6 -2 18 18893.5 2310.83 7
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 59236
_shelx_res_file
;
TITL Rudi in P2(1)/n
shelx.res
created by SHELXL-2019/3 at 11:44:16 on 13-Oct-2023
CELL 0.71073 8.221485 11.351928 15.240005 90.0000 92.3888 90.0000
ZERR 4.00 0.0002 0.0003 0.0004 0.0000 0.004 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H P Cl Se Au
UNIT 40.00 92.00 4.00 4.00 4.00 4.00
TEMP -173
SIZE 0.35 0.2 0.2
FMAP 2
ACTA
CONF 2.4
BOND $H
PLAN 10
L.S. 6
HTAB C13 AU1
EQIV $1 1.5-x, 0.5+y, 0.5-z
HTAB C3 AU1_$1
HTAB C3 CL1_$1
EQIV $2 2-x,1-y,1-z
HTAB C2 SE1_$2
EQIV $3 0.5-x, 0.5+y, 0.5-z
HTAB C13 CL1_$3
EQIV $4 0.5+x,1.5-y,0.5+z
HTAB C22 CL1_$4
WGHT 0.013100 2.149800
EXTI 0.000652
FVAR 2.33557
AU1 6 0.515757 0.501437 0.293091 11.00000 0.01313 0.01068 =
0.01384 -0.00166 0.00049 -0.00204
CL1 4 0.333287 0.483702 0.176356 11.00000 0.01841 0.01903 =
0.01649 -0.00282 -0.00248 -0.00091
P1 3 0.796191 0.686975 0.414296 11.00000 0.01057 0.00935 =
0.00957 0.00015 -0.00054 -0.00004
SE1 5 0.699989 0.506716 0.416811 11.00000 0.01910 0.00999 =
0.01761 0.00246 -0.00410 -0.00313
C1 1 0.636380 0.803247 0.406004 11.00000 0.01306 0.01222 =
0.01450 0.00017 -0.00059 0.00131
C2 1 0.916967 0.694948 0.518985 11.00000 0.01534 0.01749 =
0.01118 0.00147 -0.00538 0.00076
AFIX 13
H2 2 0.985417 0.622101 0.520541 11.00000 -1.20000
AFIX 0
C3 1 0.943200 0.704070 0.327002 11.00000 0.01429 0.01442 =
0.01540 -0.00289 0.00433 -0.00285
AFIX 13
H3 2 0.975457 0.788926 0.324871 11.00000 -1.20000
AFIX 0
C11 1 0.709688 0.920939 0.437776 11.00000 0.02117 0.01305 =
0.01916 -0.00060 -0.00012 0.00111
AFIX 137
H11A 2 0.806381 0.938743 0.404695 11.00000 -1.50000
H11B 2 0.740383 0.915402 0.500469 11.00000 -1.50000
H11C 2 0.629081 0.983776 0.428440 11.00000 -1.50000
AFIX 0
C12 1 0.492675 0.769911 0.462704 11.00000 0.01460 0.02349 =
0.02348 0.00081 0.00292 0.00257
AFIX 137
H12A 2 0.410620 0.832538 0.459161 11.00000 -1.50000
H12B 2 0.531760 0.760003 0.523888 11.00000 -1.50000
H12C 2 0.444181 0.695975 0.441148 11.00000 -1.50000
AFIX 0
C13 1 0.572066 0.817832 0.311149 11.00000 0.01698 0.01623 =
0.01795 0.00020 -0.00532 0.00475
AFIX 137
H13A 2 0.475687 0.868705 0.309668 11.00000 -1.50000
H13B 2 0.542759 0.740508 0.286654 11.00000 -1.50000
H13C 2 0.656489 0.853641 0.276264 11.00000 -1.50000
AFIX 0
C21 1 0.813798 0.687013 0.600365 11.00000 0.02674 0.02197 =
0.01213 0.00252 -0.00332 -0.00318
AFIX 137
H21A 2 0.884800 0.671673 0.652359 11.00000 -1.50000
H21B 2 0.734833 0.622782 0.592713 11.00000 -1.50000
H21C 2 0.755855 0.761514 0.608010 11.00000 -1.50000
AFIX 0
C22 1 1.038506 0.797637 0.527795 11.00000 0.01478 0.02041 =
0.01847 -0.00305 -0.00431 -0.00201
AFIX 137
H22A 2 0.983896 0.866790 0.551372 11.00000 -1.50000
H22B 2 1.079313 0.816571 0.469956 11.00000 -1.50000
H22C 2 1.129773 0.774999 0.567673 11.00000 -1.50000
AFIX 0
C31 1 1.096659 0.631612 0.348223 11.00000 0.01923 0.03867 =
0.02558 -0.00576 0.00528 0.00660
AFIX 137
H31A 2 1.068368 0.547809 0.350014 11.00000 -1.50000
H31B 2 1.144308 0.655764 0.405436 11.00000 -1.50000
H31C 2 1.175635 0.644833 0.302818 11.00000 -1.50000
AFIX 0
C32 1 0.878479 0.668609 0.235525 11.00000 0.02362 0.02441 =
0.01259 -0.00129 0.00450 -0.00090
AFIX 137
H32A 2 0.965110 0.677020 0.193707 11.00000 -1.50000
H32B 2 0.786762 0.719573 0.217649 11.00000 -1.50000
H32C 2 0.841984 0.586452 0.236451 11.00000 -1.50000
AFIX 0
HKLF 4
REM Rudi in P2(1)/n
REM wR2 = 0.0437, GooF = S = 1.064, Restrained GooF = 1.064 for all data
REM R1 = 0.0210 for 3424 Fo > 4sig(Fo) and 0.0314 for all 4214 data
REM 135 parameters refined using 0 restraints
END
WGHT 0.0131 2.1500
REM Highest difference peak 1.740, deepest hole -1.124, 1-sigma level 0.139
Q1 1 0.4983 0.5655 0.2921 11.00000 0.05 1.74
Q2 1 0.6075 0.5027 0.2894 11.00000 0.05 1.20
Q3 1 0.5137 0.4226 0.2927 11.00000 0.05 1.12
Q4 1 0.4052 0.5012 0.2940 11.00000 0.05 1.11
Q5 1 0.6029 0.5059 0.3572 11.00000 0.05 0.94
Q6 1 0.4045 0.4959 0.2495 11.00000 0.05 0.63
Q7 1 0.2311 0.4851 0.1958 11.00000 0.05 0.59
Q8 1 0.3983 0.6020 0.2766 11.00000 0.05 0.55
Q9 1 0.8412 0.6992 0.3732 11.00000 0.05 0.54
Q10 1 0.7133 0.5921 0.4167 11.00000 0.05 0.53
;
_shelx_res_checksum 47478
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.51576(2) 0.50144(2) 0.29309(2) 0.01255(4) Uani d 1 . .
Cl Cl1 0.33329(9) 0.48370(6) 0.17636(5) 0.01807(14) Uani d 1 . .
P P1 0.79619(8) 0.68697(6) 0.41430(5) 0.00986(13) Uani d 1 . .
Se Se1 0.69999(4) 0.50672(2) 0.41681(2) 0.01570(6) Uani d 1 . .
C C1 0.6364(3) 0.8032(2) 0.40600(19) 0.0133(5) Uani d 1 . .
C C2 0.9170(3) 0.6949(3) 0.51899(18) 0.0148(6) Uani d 1 . .
H H2 0.985417 0.622101 0.520541 0.018 Uiso calc 1 . .
C C3 0.9432(3) 0.7041(3) 0.32700(19) 0.0146(6) Uani d 1 . .
H H3 0.975457 0.788926 0.324871 0.018 Uiso calc 1 . .
C C11 0.7097(4) 0.9209(3) 0.4378(2) 0.0178(6) Uani d 1 . .
H H11A 0.806381 0.938743 0.404695 0.027 Uiso calc 1 . .
H H11B 0.740383 0.915402 0.500469 0.027 Uiso calc 1 . .
H H11C 0.629081 0.983776 0.428440 0.027 Uiso calc 1 . .
C C12 0.4927(3) 0.7699(3) 0.4627(2) 0.0205(6) Uani d 1 . .
H H12A 0.410620 0.832538 0.459161 0.031 Uiso calc 1 . .
H H12B 0.531760 0.760003 0.523888 0.031 Uiso calc 1 . .
H H12C 0.444181 0.695975 0.441148 0.031 Uiso calc 1 . .
C C13 0.5721(4) 0.8178(3) 0.31115(19) 0.0172(6) Uani d 1 . .
H H13A 0.475687 0.868705 0.309668 0.026 Uiso calc 1 . .
H H13B 0.542759 0.740508 0.286654 0.026 Uiso calc 1 . .
H H13C 0.656489 0.853641 0.276264 0.026 Uiso calc 1 . .
C C21 0.8138(4) 0.6870(3) 0.60037(19) 0.0204(6) Uani d 1 . .
H H21A 0.884800 0.671673 0.652359 0.031 Uiso calc 1 . .
H H21B 0.734833 0.622782 0.592713 0.031 Uiso calc 1 . .
H H21C 0.755855 0.761514 0.608010 0.031 Uiso calc 1 . .
C C22 1.0385(3) 0.7976(3) 0.5278(2) 0.0180(6) Uani d 1 . .
H H22A 0.983896 0.866790 0.551372 0.027 Uiso calc 1 . .
H H22B 1.079313 0.816571 0.469956 0.027 Uiso calc 1 . .
H H22C 1.129773 0.774999 0.567673 0.027 Uiso calc 1 . .
C C31 1.0967(4) 0.6316(3) 0.3482(2) 0.0277(8) Uani d 1 . .
H H31A 1.068368 0.547809 0.350014 0.042 Uiso calc 1 . .
H H31B 1.144308 0.655764 0.405436 0.042 Uiso calc 1 . .
H H31C 1.175635 0.644833 0.302818 0.042 Uiso calc 1 . .
C C32 0.8785(4) 0.6686(3) 0.23553(19) 0.0201(6) Uani d 1 . .
H H32A 0.965110 0.677020 0.193707 0.030 Uiso calc 1 . .
H H32B 0.786762 0.719573 0.217649 0.030 Uiso calc 1 . .
H H32C 0.841984 0.586452 0.236451 0.030 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 0.01313(6) 0.01068(6) 0.01384(6) -0.00204(4) 0.00049(4) -0.00166(4)
Cl1 0.0184(3) 0.0190(3) 0.0165(3) -0.0009(3) -0.0025(3) -0.0028(3)
P1 0.0106(3) 0.0094(3) 0.0096(3) 0.0000(3) -0.0005(2) 0.0002(3)
Se1 0.01910(14) 0.00999(13) 0.01761(15) -0.00313(11) -0.00410(11) 0.00246(11)
C1 0.0131(13) 0.0122(13) 0.0145(14) 0.0013(10) -0.0006(11) 0.0002(11)
C2 0.0153(13) 0.0175(14) 0.0112(14) 0.0008(11) -0.0054(11) 0.0015(11)
C3 0.0143(13) 0.0144(13) 0.0154(15) -0.0028(11) 0.0043(11) -0.0029(11)
C11 0.0212(15) 0.0131(14) 0.0192(16) 0.0011(11) -0.0001(12) -0.0006(11)
C12 0.0146(14) 0.0235(16) 0.0235(17) 0.0026(12) 0.0029(12) 0.0008(13)
C13 0.0170(14) 0.0162(14) 0.0180(15) 0.0048(11) -0.0053(12) 0.0002(11)
C21 0.0267(16) 0.0220(15) 0.0121(15) -0.0032(13) -0.0033(12) 0.0025(12)
C22 0.0148(14) 0.0204(15) 0.0185(15) -0.0020(12) -0.0043(11) -0.0031(12)
C31 0.0192(16) 0.039(2) 0.0256(19) 0.0066(14) 0.0053(14) -0.0058(15)
C32 0.0236(15) 0.0244(16) 0.0126(15) -0.0009(13) 0.0045(12) -0.0013(12)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Cl1 Au1 Se1 . . 176.13(2) y
C3 P1 C2 . . 105.85(13) y
C3 P1 C1 . . 110.98(13) y
C2 P1 C1 . . 112.11(13) y
C3 P1 Se1 . . 110.99(10) y
C2 P1 Se1 . . 102.23(10) y
C1 P1 Se1 . . 114.09(9) y
P1 Se1 Au1 . . 103.21(2) y
C13 C1 C11 . . 108.7(2) ?
C13 C1 C12 . . 108.3(2) ?
C11 C1 C12 . . 109.7(2) ?
C13 C1 P1 . . 110.88(19) ?
C11 C1 P1 . . 109.18(19) ?
C12 C1 P1 . . 110.1(2) ?
C21 C2 C22 . . 110.7(2) ?
C21 C2 P1 . . 113.6(2) ?
C22 C2 P1 . . 115.9(2) ?
C21 C2 H2 . . 105.2 ?
C22 C2 H2 . . 105.2 ?
P1 C2 H2 . . 105.2 ?
C32 C3 C31 . . 107.7(2) ?
C32 C3 P1 . . 114.7(2) ?
C31 C3 P1 . . 110.5(2) ?
C32 C3 H3 . . 107.9 ?
C31 C3 H3 . . 107.9 ?
P1 C3 H3 . . 107.9 ?
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 ?
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 Cl1 . 2.2877(7) y
Au1 Se1 . 2.3696(3) y
P1 C3 . 1.845(3) ?
P1 C2 . 1.846(3) ?
P1 C1 . 1.863(3) ?
P1 Se1 . 2.1947(7) y
C1 C13 . 1.527(4) ?
C1 C11 . 1.536(4) ?
C1 C12 . 1.540(4) ?
C2 C21 . 1.534(4) ?
C2 C22 . 1.538(4) ?
C2 H2 . 1.0000 ?
C3 C32 . 1.525(4) ?
C3 C31 . 1.529(4) ?
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 ?
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 H13B Au1 . 0.98 2.73 3.630(3) 153.8 yes
C3 H3 Au1 2_655 1.00 3.01 3.861(3) 143.5 yes
C3 H3 Cl1 2_655 1.00 2.71 3.669(3) 160.0 yes
C2 H2 Se1 3_766 1.00 3.09 3.982(3) 149.6 yes
C13 H13A Cl1 2 0.98 2.87 3.839(3) 169.4 yes
C22 H22A Cl1 4_676 0.98 2.87 3.802(3) 159.0 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 Se1 Au1 . . . . -74.90(10) y
C2 P1 Se1 Au1 . . . . 172.61(10) y
C1 P1 Se1 Au1 . . . . 51.36(10) y
C3 P1 C1 C13 . . . . 45.6(2) ?
C2 P1 C1 C13 . . . . 163.8(2) ?
Se1 P1 C1 C13 . . . . -80.6(2) ?
C3 P1 C1 C11 . . . . -74.1(2) ?
C2 P1 C1 C11 . . . . 44.1(2) ?
Se1 P1 C1 C11 . . . . 159.67(17) ?
C3 P1 C1 C12 . . . . 165.5(2) ?
C2 P1 C1 C12 . . . . -76.4(2) ?
Se1 P1 C1 C12 . . . . 39.2(2) ?
C3 P1 C2 C21 . . . . 177.8(2) ?
C1 P1 C2 C21 . . . . 56.7(2) ?
Se1 P1 C2 C21 . . . . -65.9(2) ?
C3 P1 C2 C22 . . . . 48.0(2) ?
C1 P1 C2 C22 . . . . -73.1(2) ?
Se1 P1 C2 C22 . . . . 164.26(19) ?
C2 P1 C3 C32 . . . . 164.8(2) ?
C1 P1 C3 C32 . . . . -73.4(2) ?
Se1 P1 C3 C32 . . . . 54.6(2) ?
C2 P1 C3 C31 . . . . 42.8(2) ?
C1 P1 C3 C31 . . . . 164.6(2) ?
Se1 P1 C3 C31 . . . . -67.4(2) ?
_cod_database_fobs_code 2022969