#------------------------------------------------------------------------------
#$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023100.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_2023100
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'T\^arcoveanu, Eliza'
_publ_section_title
;
Crystal structures of fourteen halochalcogenylphosphonium
tetrahalogenidoaurates(III)
;
_journal_coeditor_code YZ2053
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002780
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '(C10 H23 Cl P Se) [Au Cl4]'
_chemical_formula_moiety 'C10 H23 Cl P Se +, Au Cl4 -'
_chemical_formula_sum 'C10 H23 Au Cl5 P Se'
_chemical_formula_weight 627.43
_chemical_name_systematic
;
(tert-Butyl)(chloroselanyl)bis(propan-2-yl)phosphonium
tetrachloridoaurate(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 84.445(3)
_cell_angle_beta 78.641(3)
_cell_angle_gamma 67.128(3)
_cell_formula_units_Z 2
_cell_length_a 7.5836(2)
_cell_length_b 8.7603(2)
_cell_length_c 15.4719(6)
_cell_measurement_reflns_used 37919
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.8074
_cell_measurement_theta_min 2.5189
_cell_volume 928.27(5)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.19 (Rigaku OD, 2015)
;
_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 0.986
_diffrn_measured_fraction_theta_max 0.938
_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 0.0422
_diffrn_reflns_av_unetI/netI 0.0189
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 102916
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.876
_diffrn_reflns_theta_min 2.524
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 10.673
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.23235
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.245
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 592
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.03
_refine_diff_density_max 1.863
_refine_diff_density_min -1.593
_refine_ls_extinction_coef 0.00144(18)
_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
;
SHELXL2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 174
_refine_ls_number_reflns 5490
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0252
_refine_ls_R_factor_gt 0.0208
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.3105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0520
_refine_ls_wR_factor_ref 0.0544
_reflns_number_gt 4978
_reflns_number_total 5490
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2053.cif
_cod_data_source_block 22a
_cod_original_cell_volume 928.28(5)
_cod_database_code 2023100
_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 0.224
_shelx_estimated_absorpt_t_max 0.740
_shelx_hkl_file
;
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10 3 2 56946.9 4144.00 28
10 3 2 58756.5 4064.52 41
10 3 2 58510.3 4018.73 13
10 3 2 55763.6 4007.43 36
10 3 2 68766.1 4408.37 35
10 3 2 59313.0 4130.20 34
10 3 2 62378.5 4297.81 33
10 3 2 53925.3 4011.22 20
10 3 2 57610.2 4138.14 31
10 3 2 56286.6 4086.46 19
10 3 2 55130.5 4141.50 18
10 3 2 53446.4 4008.51 29
10 3 3 320.143 654.339 29
10 3 3 1081.19 918.373 28
10 3 3 2397.59 983.940 41
10 3 3 155.722 541.312 13
10 3 3-693.603 759.595 36
10 3 3 95.4439 711.353 35
10 3 3 33.4758 565.498 34
10 3 3-873.442 803.787 33
10 3 3-133.832 595.841 20
10 3 3 519.146 771.467 31
10 3 3 317.573 666.966 19
10 3 3 3148.82 1759.91 1
10 3 4 38130.2 4820.08 1
10 3 4 33904.2 3183.55 28
10 3 4 36406.0 3146.06 41
10 3 4 41446.5 3342.66 13
10 3 4 36230.3 3166.50 36
10 3 4 29682.0 2911.15 35
10 3 4 39693.3 3346.84 34
10 3 4 32296.0 3079.13 33
10 3 4 30733.0 2981.65 20
10 3 4 35207.8 3200.93 31
10 3 4 36862.3 3250.80 19
10 3 4 30018.8 3014.72 29
10 3 5 286.442 954.614 1
10 3 5 158.626 687.179 29
10 3 5-209.379 471.768 28
10 3 5 496.279 684.086 41
10 3 5 1079.14 789.682 13
10 3 5 77.9820 551.045 36
10 3 5-334.315 672.546 35
10 3 5 415.469 637.735 34
10 3 5-12.1916 612.158 33
10 3 5 295.057 537.042 31
10 3 5-42.9556 583.226 19
10 3 6 34173.7 4718.06 1
10 3 6 32720.5 3081.05 13
10 3 7 1264.73 1428.11 1
10 3 7 671.459 725.908 13
10 3 8 21477.9 3859.33 1
10 3 9 18970.9 3590.65 1
10 3 10 19944.6 2860.86 9
10 3 10 20353.1 3759.10 1
10 3 11 1635.12 1440.26 1
10 4 -3 1122.35 841.508 18
10 4 -2 55295.4 4617.47 18
10 4 -1 5644.36 1447.94 18
10 4 -1 3488.01 1107.92 13
10 4 0 8513.93 1760.85 18
10 4 0 6225.40 1360.47 13
10 4 1 205.814 754.646 28
10 4 1 879.673 838.830 41
10 4 1-338.510 592.744 13
10 4 1 345.801 583.159 36
10 4 1 252.585 643.430 35
10 4 1-817.691 846.048 34
10 4 1 240.061 715.443 20
10 4 1 1727.27 951.588 1
10 4 2 82171.5 5034.38 28
10 4 2 85292.9 4910.04 41
10 4 2 76972.2 4743.39 13
10 4 2 77156.7 4728.78 36
10 4 2 76327.1 4683.00 35
10 4 2 79250.4 4815.08 34
10 4 2 77038.6 4832.74 20
10 4 2 71331.0 4711.71 31
10 4 2 70629.8 4672.55 19
10 4 2 79193.8 6797.14 1
10 4 2 70633.5 4699.25 29
10 4 3 1004.80 702.226 29
10 4 3 1825.71 911.950 28
10 4 3 1036.94 773.480 41
10 4 3 2827.45 1087.20 13
10 4 3 1013.09 795.063 36
10 4 3-208.484 626.722 35
10 4 3 1637.87 878.630 34
10 4 3 1099.51 825.353 33
10 4 3 1675.86 967.324 20
10 4 3 635.695 581.518 31
10 4 3 969.611 1072.21 1
10 4 3 1001.99 682.471 19
10 4 4 39122.5 3427.40 28
10 4 4 39804.0 3318.91 41
10 4 4 43334.1 3508.67 13
10 4 4 46229.7 3544.26 36
10 4 4 45987.6 3561.05 35
10 4 4 47303.9 3634.06 34
10 4 4 44345.3 3572.57 33
10 4 4 43873.6 3554.98 20
10 4 4 42461.7 3522.20 31
10 4 4 42602.8 3522.03 19
10 4 4 46701.9 5350.65 1
10 4 4 42560.6 3580.23 29
10 4 5 6353.13 1410.37 29
10 4 5 6812.35 1491.35 28
10 4 5 6625.80 1364.59 41
10 4 5 7863.21 1473.36 13
10 4 5 7910.89 1475.62 36
10 4 5 10371.6 1652.08 35
10 4 5 8020.24 1485.69 34
10 4 5 8774.99 1598.35 33
10 4 5 12089.3 1873.52 31
10 4 5 9724.12 2732.92 1
10 4 5 9682.29 1646.71 19
10 4 6 31051.7 3048.39 28
10 4 6 35458.4 3091.11 41
10 4 6 35091.9 3186.72 13
10 4 6 34850.2 3099.71 36
10 4 6 36101.9 3160.37 35
10 4 6 39930.7 3329.03 34
10 4 6 37666.1 3270.40 33
10 4 6 33150.1 3150.21 31
10 4 6 34660.9 3173.05 19
10 4 6 36454.7 4869.17 1
10 4 6 35551.1 3253.56 29
10 4 7 3134.02 1114.52 29
10 4 7 4239.76 1172.05 28
10 4 7 3198.35 1080.68 27
10 4 7 2757.30 987.181 41
10 4 7 3156.84 1177.71 13
10 4 7 5531.15 1310.09 36
10 4 7 4613.41 1336.36 35
10 4 7 1511.75 866.117 34
10 4 7 2352.98 898.058 33
10 4 7 2881.57 1008.47 31
10 4 7 2640.09 1413.10 1
10 4 7 5889.47 1395.63 19
10 4 8 43241.8 3924.06 9
10 4 8 44185.0 5445.52 1
10 4 9 846.075 1038.94 9
10 4 9 88.8917 993.611 1
10 4 10 33382.6 3655.66 9
10 4 10 37612.6 4811.16 1
10 4 11-3.04747 608.930 9
10 5 -4 22972.6 3197.01 18
10 5 -3 3876.31 1283.62 18
10 5 0 44055.7 3644.63 13
10 5 0 47285.7 5782.70 2
10 5 1 1629.97 837.116 29
10 5 1 1615.11 905.097 28
10 5 1 413.841 603.903 41
10 5 1 3670.77 1181.95 38
10 5 1 2279.86 903.741 13
10 5 1 1613.20 815.087 36
10 5 1 1431.75 870.807 35
10 5 1 2779.91 1012.41 34
10 5 1 1785.98 889.655 20
10 5 1 1776.14 913.677 31
10 5 1 2270.89 1483.26 2
10 5 1 2543.33 921.033 19
10 5 2 12130.9 1932.12 29
10 5 2 14198.8 2105.95 28
10 5 2 13064.0 1918.72 41
10 5 2 11835.0 1869.09 13
10 5 2 12088.1 1801.81 36
10 5 2 12313.9 1887.53 35
10 5 2 10023.5 1734.83 34
10 5 2 11663.8 1848.00 20
10 5 2 10460.0 1710.47 31
10 5 2 11840.2 3147.82 2
10 5 2 12427.4 1931.09 19
10 5 3 2419.00 1014.91 29
10 5 3 1002.67 812.141 28
10 5 3 1569.27 828.091 41
10 5 3 1030.14 564.168 13
10 5 3 2565.21 937.949 36
10 5 3 1410.35 675.933 35
10 5 3 3305.22 1070.57 34
10 5 3 2371.50 989.109 20
10 5 3 2342.43 1002.38 31
10 5 3 4308.13 2499.17 2
10 5 3 3733.77 1131.02 19
10 5 4 96546.2 5541.60 28
10 5 4 105301. 9347.14 2
10 5 4 100133. 5354.45 41
10 5 4 101277. 5622.62 13
10 5 4 109055. 5605.87 36
10 5 4 102427. 5467.36 35
10 5 4 99002.8 5407.50 34
10 5 4 105578. 5631.22 33
10 5 4 106415. 5764.97 20
10 5 4 99291.0 5585.74 31
10 5 4 93792.3 5430.47 19
10 5 4 102465. 8207.37 1
10 5 4 98673.3 5593.23 29
10 5 5 3748.66 1063.88 29
10 5 5 4830.12 1354.37 28
10 5 5 4586.17 1138.79 41
10 5 5 4964.93 1295.36 13
10 5 5 3713.72 1114.44 36
10 5 5 3398.18 991.392 35
10 5 5 4097.69 1133.57 34
10 5 5 4215.75 1076.35 33
10 5 5 2989.99 1065.06 20
10 5 5 4904.85 1106.40 31
10 5 5 2166.41 1599.29 2
10 5 5 3802.86 1793.51 1
10 5 5 2204.11 878.710 19
10 5 6 84821.4 5170.94 28
10 5 6 89020.3 8594.07 2
10 5 6 90088.3 5016.15 41
10 5 6 84050.0 5115.19 13
10 5 6 83274.2 4863.90 36
10 5 6 87492.7 5013.10 35
10 5 6 84475.7 4966.55 34
10 5 6 88359.2 5122.69 33
10 5 6 90924.4 5290.87 31
10 5 6 86793.6 5147.71 19
10 5 6 77645.7 7242.00 1
10 5 6 77375.5 4958.85 29
10 5 7 4003.08 1187.15 29
10 5 7 2921.19 1024.05 28
10 5 7 6717.55 1455.22 41
10 5 7 4523.68 1184.89 13
10 5 7 4994.36 1182.22 36
10 5 7 5354.10 1297.23 35
10 5 7 6772.09 1411.13 34
10 5 7 7261.74 1472.12 33
10 5 7 4437.14 1254.08 31
10 5 7 6039.17 2495.49 2
10 5 7 5182.36 2097.24 1
10 5 7 4781.15 1168.78 19
10 5 8 16805.2 2244.48 28
10 5 8 24074.3 2544.42 41
10 5 8 18368.7 2257.27 36
10 5 8 22409.2 2505.52 35
10 5 8 21217.2 2429.91 34
10 5 8 24632.6 2621.27 33
10 5 8 14208.9 3324.69 2
10 5 8 18648.1 3484.11 1
10 5 9 1951.60 1484.75 2
10 5 9 3584.29 2063.11 1
10 5 10 19955.4 2833.69 9
10 5 11-1173.78 993.720 9
10 5 12 24132.5 3319.49 9
10 6 2 84658.4 5192.90 28
10 6 2 88600.5 5010.14 41
10 6 2 88690.2 5038.27 36
10 6 2 81181.9 4905.60 35
10 6 2 84954.1 5015.37 34
10 6 2 77636.3 4950.00 20
10 6 2 85457.6 5181.90 31
10 6 2 86000.6 5197.10 19
10 6 2 78754.3 4991.38 29
10 6 3 153.297 611.892 29
10 6 3 306.197 548.879 28
10 6 3 577.859 815.129 41
10 6 3 314.309 685.566 13
10 6 3-33.2504 665.990 36
10 6 3 1999.75 1028.55 35
10 6 3-24.4804 693.615 34
10 6 3 166.467 636.866 20
10 6 3 2269.38 2037.60 2
10 6 3-539.783 796.352 31
10 6 3 597.535 677.466 19
10 6 4 30497.5 3021.58 28
10 6 4 32867.5 2931.93 41
10 6 4 24179.8 2710.94 13
10 6 4 29033.7 2774.03 36
10 6 4 33310.9 2949.97 35
10 6 4 33968.4 3006.51 34
10 6 4 32439.9 2985.85 33
10 6 4 37296.4 3281.66 20
10 6 4 31155.9 2988.18 31
10 6 4 31499.5 5188.21 2
10 6 4 32620.7 3045.57 19
10 6 4 29260.4 2957.68 29
10 6 5 13170.8 2012.18 29
10 6 5 13490.9 2030.91 28
10 6 5 17390.4 2105.44 41
10 6 5 16265.5 2195.92 13
10 6 5 15535.0 2006.34 36
10 6 5 15227.7 2028.51 35
10 6 5 15156.8 2042.84 34
10 6 5 14719.9 2014.90 33
10 6 5 14413.4 2032.69 20
10 6 5 23307.3 4435.83 2
10 6 5 16258.3 2203.27 31
10 6 5 17395.2 2228.56 19
10 6 6 43538.0 3615.64 28
10 6 6 48242.6 3543.48 41
10 6 6 47658.1 3543.31 36
10 6 6 43006.5 3408.72 35
10 6 6 40719.9 3337.40 34
10 6 6 42937.0 3452.44 33
10 6 6 42621.7 3519.60 20
10 6 6 39769.1 5671.58 2
10 6 6 38514.2 3395.77 31
10 6 6 38175.3 3381.20 19
10 6 6 42954.5 3568.31 29
10 6 7 1577.15 874.971 29
10 6 7 838.989 682.877 28
10 6 7 2016.47 776.626 41
10 6 7 1020.50 789.916 36
10 6 7 1263.70 634.398 35
10 6 7 1916.27 894.567 34
10 6 7 2755.54 972.331 33
10 6 7 366.534 671.821 31
10 6 7 1128.21 833.568 19
10 6 8 34497.6 3226.62 28
10 6 8 39289.7 3249.20 41
10 6 8 40722.6 3304.65 36
10 6 8 34682.1 3079.41 35
10 6 8 32840.1 3018.23 34
10 6 8 40094.3 3360.10 33
10 6 8 34015.3 3175.75 31
10 6 8 30834.5 3058.65 19
10 6 8 37872.0 3384.64 29
10 7 3 6091.45 1381.63 29
10 7 3 5505.90 1332.78 28
10 7 3 10202.6 1700.79 41
10 7 3 8632.37 1573.39 36
10 7 3 7939.71 1472.32 35
10 7 3 9137.42 1612.57 34
10 7 3 7650.51 1535.43 20
10 7 3 5862.55 1367.09 31
10 7 3 7071.07 1461.72 19
10 7 4 48044.6 3823.37 28
10 7 4 50603.8 3650.08 41
10 7 4 51681.5 3696.32 36
10 7 4 48638.1 3615.26 35
10 7 4 48409.8 3625.62 34
10 7 4 51751.1 3804.52 33
10 7 4 47385.1 3761.57 20
10 7 4 53520.0 3986.28 31
10 7 4 47648.5 3748.50 19
10 7 4 48198.3 3815.16 29
10 7 5 5087.28 1319.70 29
10 7 5 5765.37 1380.17 28
10 7 5 4392.34 1090.32 41
10 7 5 6237.48 1273.53 36
10 7 5 4293.68 1117.46 35
10 7 5 3945.07 1036.20 34
10 7 5 5910.98 1305.58 33
10 7 5 3528.08 1035.98 20
10 7 5 3767.18 1054.73 31
10 7 5 4917.29 1251.54 19
10 7 6 42513.3 3527.66 28
10 7 6 41919.2 3288.52 41
10 7 6 41450.9 3289.71 36
10 7 6 32823.5 2952.33 35
10 7 6 33015.7 2987.79 34
10 7 6 36044.3 3159.32 33
10 7 6 36875.3 3262.27 20
10 7 6 34193.4 3170.64 31
10 7 6 37242.3 3277.98 19
10 7 6 38334.5 3373.34 29
10 7 7 2025.93 861.054 29
10 7 7 2503.56 899.108 28
10 7 7 5761.38 1348.59 41
10 7 7 3662.32 992.326 36
10 7 7 4807.35 1129.46 35
10 7 7 2073.72 875.945 34
10 7 7 3169.82 969.457 33
10 7 7 4300.13 1132.11 20
10 7 7 4626.85 1163.59 31
10 7 7 2372.46 975.063 19
10 7 8 41933.0 3529.91 28
10 7 8 35897.9 3070.44 41
10 7 8 36765.0 3152.30 36
10 7 8 40338.0 3276.59 35
10 7 8 35314.5 3102.75 34
10 7 8 37077.4 3240.45 33
10 7 8 38084.4 3348.29 31
10 7 8 40033.8 3393.92 19
10 7 8 39156.7 3388.91 29
10 8 4 20556.7 2456.80 29
10 8 4 20994.1 2486.41 28
10 8 4 19286.3 2166.36 41
10 8 4 21153.9 2329.02 36
10 8 4 18287.4 2176.05 35
10 8 4 17807.8 2175.41 34
10 8 4 21113.0 2392.88 33
10 8 4 16619.4 2193.60 20
10 8 4 18332.3 2314.61 31
10 8 4 18527.2 2348.33 19
10 8 5 987.640 668.559 29
10 8 5 1061.73 756.728 28
10 8 5 515.441 499.510 41
10 8 5 277.794 725.506 36
10 8 5 1462.05 763.000 35
10 8 5 218.804 550.449 34
10 8 5 107.407 536.381 33
10 8 5 1027.60 694.450 20
10 8 5-272.566 555.188 31
10 8 5 1484.06 765.694 19
10 8 6 35675.1 3247.17 28
10 8 6 41804.5 3273.52 41
10 8 6 37105.3 3095.67 36
10 8 6 36852.4 3092.89 35
10 8 6 37513.5 3154.65 34
10 8 6 38348.3 3221.94 33
10 8 6 34967.0 3189.47 20
10 8 6 37372.3 3305.48 31
10 8 6 41266.1 3441.97 19
10 8 6 38277.2 3330.88 29
10 8 7-507.526 722.073 29
10 8 7 426.866 713.112 28
10 8 7 854.194 732.270 41
10 8 7-224.197 681.190 36
10 8 7-325.381 514.234 35
10 8 7-494.326 550.387 34
10 8 7 136.813 573.169 33
10 8 7 92.4319 584.249 20
10 8 7-665.353 633.427 31
10 8 7 958.649 627.913 19
;
_shelx_hkl_checksum 1908
_shelx_res_file
;
TITL Helge in P-1
shelx.res
created by SHELXL-2019/3 at 09:27:17 on 30-Jan-2024
CELL 0.71073 7.583641 8.760320 15.471904 84.4454 78.6407 67.1281
ZERR 2.00 0.0002 0.0002 0.0006 0.003 0.003 0.003
LATT 1
SFAC C H P Cl Se Au
UNIT 20.00 46.00 2.00 10.00 2.00 2.00
L.S. 6
FMAP 2
PLAN 10
TEMP -173
SIZE 0.2 0.2 0.03
ACTA 60
CONF 2.3
BOND $H
BIND CL1 CL2
HTAB C13 SE1
HTAB C2 CL1
HTAB C32 CL1
HTAB C21 CL3
HTAB C11 CL5
EQIV $1 -x,1-y,1-z
HTAB C2 CL2_$1
EQIV $2 1-x,1-y,1-z
HTAB C22 CL3_$2
EQIV $3 1-x,-y,1-z
HTAB C12 CL3_$3
HTAB C13 CL3_$3
EQIV $4 1+x,-1+y,z
HTAB C12 CL4_$4
EQIV $5 x,-1+y,z
HTAB C13 CL4_$5
EQIV $6 -x,-y,1-z
RTAB CONT SE1 CL2_$6
RTAB CONT SE1 CL3_$3
EQIV $7 2-x,1-y,-z
RTAB CONT CL5 CL5_$7
RTAB CONT CL1 AU1
WGHT 0.030400 1.310500
EXTI 0.001438
FVAR 3.53148
P1 3 0.504531 0.103371 0.251185 11.00000 0.01082 0.01257 =
0.01261 -0.00007 -0.00168 -0.00474
SE1 5 0.378156 -0.074763 0.325141 11.00000 0.01475 0.01428 =
0.02174 0.00256 0.00013 -0.00624
CL1 4 0.146733 0.098268 0.414983 11.00000 0.01717 0.02370 =
0.02335 -0.00140 0.00411 -0.00851
C1 1 0.747813 -0.036957 0.195345 11.00000 0.01323 0.01488 =
0.01365 0.00052 -0.00124 -0.00382
C2 1 0.505714 0.248285 0.328720 11.00000 0.01760 0.01883 =
0.01705 -0.00434 -0.00201 -0.00843
AFIX 13
H2 2 0.366050 0.317873 0.349742 11.00000 -1.20000
AFIX 0
C3 1 0.352448 0.227972 0.171015 11.00000 0.01323 0.01358 =
0.01700 0.00100 -0.00445 -0.00400
AFIX 13
H3 2 0.427966 0.287982 0.132381 11.00000 -1.20000
AFIX 0
C11 1 0.813810 0.048645 0.111006 11.00000 0.01677 0.02267 =
0.01605 0.00187 0.00234 -0.00627
AFIX 137
H11A 2 0.810433 0.156260 0.125582 11.00000 -1.50000
H11B 2 0.726486 0.065134 0.068933 11.00000 -1.50000
H11C 2 0.946608 -0.020860 0.084707 11.00000 -1.50000
AFIX 0
C12 1 0.893894 -0.078256 0.258816 11.00000 0.01225 0.02222 =
0.02490 -0.00145 -0.00568 -0.00309
AFIX 137
H12A 2 1.018092 -0.162290 0.232768 11.00000 -1.50000
H12B 2 0.843022 -0.120954 0.314952 11.00000 -1.50000
H12C 2 0.913544 0.022189 0.269124 11.00000 -1.50000
AFIX 0
C13 1 0.737153 -0.199950 0.171939 11.00000 0.01774 0.01527 =
0.02545 -0.00297 -0.00251 -0.00375
AFIX 137
H13A 2 0.634986 -0.174976 0.136537 11.00000 -1.50000
H13B 2 0.707357 -0.259370 0.226264 11.00000 -1.50000
H13C 2 0.862342 -0.269091 0.138141 11.00000 -1.50000
AFIX 0
C21 1 0.590336 0.172377 0.411892 11.00000 0.02525 0.03859 =
0.01624 -0.00231 -0.00418 -0.01483
AFIX 137
H21A 2 0.732489 0.124501 0.397086 11.00000 -1.50000
H21B 2 0.542479 0.085370 0.436270 11.00000 -1.50000
H21C 2 0.550277 0.258607 0.455628 11.00000 -1.50000
AFIX 0
C22 1 0.597183 0.368972 0.279384 11.00000 0.02436 0.02521 =
0.02585 -0.00425 -0.00167 -0.01522
AFIX 137
H22A 2 0.584058 0.453563 0.319917 11.00000 -1.50000
H22B 2 0.530347 0.422470 0.229941 11.00000 -1.50000
H22C 2 0.735163 0.307435 0.256997 11.00000 -1.50000
AFIX 0
C31 1 0.310539 0.122461 0.110631 11.00000 0.02547 0.02064 =
0.02517 -0.00117 -0.01084 -0.00751
AFIX 137
H31A 2 0.232105 0.064530 0.145738 11.00000 -1.50000
H31B 2 0.433392 0.041165 0.081395 11.00000 -1.50000
H31C 2 0.239274 0.194101 0.066081 11.00000 -1.50000
AFIX 0
C32 1 0.162822 0.360300 0.214933 11.00000 0.01636 0.01944 =
0.02544 0.00087 -0.00608 -0.00178
AFIX 137
H32A 2 0.087449 0.423452 0.169656 11.00000 -1.50000
H32B 2 0.192661 0.435385 0.247387 11.00000 -1.50000
H32C 2 0.087009 0.306743 0.255859 11.00000 -1.50000
AFIX 0
AU1 6 0.000000 0.500000 0.500000 10.50000 0.01396 0.01208 =
0.01319 -0.00061 -0.00260 -0.00517
CL2 4 -0.173487 0.355129 0.579679 11.00000 0.02285 0.02098 =
0.02529 0.00305 -0.00137 -0.01220
CL3 4 0.210885 0.417807 0.596997 11.00000 0.02477 0.03517 =
0.02298 0.00614 -0.01190 -0.01343
AU2 6 0.500000 0.500000 0.000000 10.50000 0.01037 0.01051 =
0.01674 0.00044 -0.00129 -0.00433
CL4 4 0.347635 0.698825 0.103710 11.00000 0.01872 0.02080 =
0.02731 -0.00902 -0.00045 -0.00492
CL5 4 0.795090 0.469971 0.029574 11.00000 0.01323 0.02063 =
0.02895 -0.00012 -0.00511 -0.00744
HKLF 4
REM Helge in P-1
REM wR2 = 0.0544, GooF = S = 1.052, Restrained GooF = 1.052 for all data
REM R1 = 0.0208 for 4978 Fo > 4sig(Fo) and 0.0252 for all 5490 data
REM 174 parameters refined using 0 restraints
END
WGHT 0.0304 1.3105
REM Highest difference peak 1.863, deepest hole -1.593, 1-sigma level 0.154
Q1 1 0.1219 0.4823 0.4973 11.00000 0.05 1.86
Q2 1 0.0036 0.5208 0.4564 11.00000 0.05 1.41
Q3 1 0.5043 0.4724 0.0492 11.00000 0.05 1.39
Q4 1 0.6087 0.5155 0.0008 11.00000 0.05 1.35
Q5 1 0.6349 0.4433 -0.0036 11.00000 0.05 1.27
Q6 1 -0.0790 0.5406 0.4407 11.00000 0.05 1.03
Q7 1 0.4195 0.4616 0.0599 11.00000 0.05 0.80
Q8 1 0.0494 0.3862 0.4920 11.00000 0.05 0.79
Q9 1 0.5102 -0.1148 0.3228 11.00000 0.05 0.78
Q10 1 0.2068 0.3617 0.5739 11.00000 0.05 0.75
;
_shelx_res_checksum 69188
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
P P1 0.50453(9) 0.10337(8) 0.25119(4) 0.01197(12) Uani d 1 . .
Se Se1 0.37816(4) -0.07476(3) 0.32514(2) 0.01739(6) Uani d 1 . .
Cl Cl1 0.14673(9) 0.09827(9) 0.41498(5) 0.02223(14) Uani d 1 . .
C C1 0.7478(4) -0.0370(3) 0.19534(17) 0.0146(5) Uani d 1 . .
C C2 0.5057(4) 0.2483(4) 0.32872(18) 0.0172(5) Uani d 1 . .
H H2 0.366050 0.317873 0.349742 0.021 Uiso calc 1 . .
C C3 0.3524(4) 0.2280(3) 0.17101(17) 0.0148(5) Uani d 1 . .
H H3 0.427966 0.287982 0.132381 0.018 Uiso calc 1 . .
C C11 0.8138(4) 0.0486(4) 0.11101(18) 0.0198(5) Uani d 1 . .
H H11A 0.810433 0.156260 0.125582 0.030 Uiso calc 1 . .
H H11B 0.726486 0.065134 0.068933 0.030 Uiso calc 1 . .
H H11C 0.946608 -0.020860 0.084707 0.030 Uiso calc 1 . .
C C12 0.8939(4) -0.0783(4) 0.25882(19) 0.0204(6) Uani d 1 . .
H H12A 1.018092 -0.162290 0.232768 0.031 Uiso calc 1 . .
H H12B 0.843022 -0.120954 0.314952 0.031 Uiso calc 1 . .
H H12C 0.913544 0.022189 0.269124 0.031 Uiso calc 1 . .
C C13 0.7372(4) -0.2000(4) 0.1719(2) 0.0203(5) Uani d 1 . .
H H13A 0.634986 -0.174976 0.136537 0.030 Uiso calc 1 . .
H H13B 0.707357 -0.259370 0.226264 0.030 Uiso calc 1 . .
H H13C 0.862342 -0.269091 0.138141 0.030 Uiso calc 1 . .
C C21 0.5903(4) 0.1724(4) 0.41189(19) 0.0256(6) Uani d 1 . .
H H21A 0.732489 0.124501 0.397086 0.038 Uiso calc 1 . .
H H21B 0.542479 0.085370 0.436270 0.038 Uiso calc 1 . .
H H21C 0.550277 0.258607 0.455628 0.038 Uiso calc 1 . .
C C22 0.5972(4) 0.3690(4) 0.2794(2) 0.0235(6) Uani d 1 . .
H H22A 0.584058 0.453563 0.319917 0.035 Uiso calc 1 . .
H H22B 0.530347 0.422470 0.229941 0.035 Uiso calc 1 . .
H H22C 0.735163 0.307435 0.256997 0.035 Uiso calc 1 . .
C C31 0.3105(4) 0.1225(4) 0.1106(2) 0.0231(6) Uani d 1 . .
H H31A 0.232105 0.064530 0.145738 0.035 Uiso calc 1 . .
H H31B 0.433392 0.041165 0.081395 0.035 Uiso calc 1 . .
H H31C 0.239274 0.194101 0.066081 0.035 Uiso calc 1 . .
C C32 0.1628(4) 0.3603(4) 0.2149(2) 0.0217(6) Uani d 1 . .
H H32A 0.087449 0.423452 0.169656 0.033 Uiso calc 1 . .
H H32B 0.192661 0.435385 0.247387 0.033 Uiso calc 1 . .
H H32C 0.087009 0.306743 0.255859 0.033 Uiso calc 1 . .
Au Au1 0.000000 0.500000 0.500000 0.01294(5) Uani d 1 . .
Cl Cl2 -0.17349(10) 0.35513(9) 0.57968(5) 0.02250(14) Uani d 1 . .
Cl Cl3 0.21088(11) 0.41781(10) 0.59700(5) 0.02634(15) Uani d 1 . .
Au Au2 0.500000 0.500000 0.000000 0.01263(5) Uani d 1 . .
Cl Cl4 0.34763(10) 0.69883(9) 0.10371(5) 0.02299(14) Uani d 1 . .
Cl Cl5 0.79509(9) 0.46997(9) 0.02957(5) 0.02043(13) 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
P1 0.0108(3) 0.0126(3) 0.0126(3) -0.0047(2) -0.0017(2) -0.0001(2)
Se1 0.01475(12) 0.01428(14) 0.02174(13) -0.00624(10) 0.00013(9) 0.00256(10)
Cl1 0.0172(3) 0.0237(4) 0.0233(3) -0.0085(3) 0.0041(2) -0.0014(3)
C1 0.0132(11) 0.0149(13) 0.0136(11) -0.0038(9) -0.0012(9) 0.0005(9)
C2 0.0176(12) 0.0188(14) 0.0170(12) -0.0084(10) -0.0020(9) -0.0043(10)
C3 0.0132(11) 0.0136(13) 0.0170(11) -0.0040(9) -0.0044(9) 0.0010(9)
C11 0.0168(12) 0.0227(15) 0.0161(12) -0.0063(11) 0.0023(9) 0.0019(10)
C12 0.0122(11) 0.0222(15) 0.0249(14) -0.0031(10) -0.0057(10) -0.0015(11)
C13 0.0177(12) 0.0153(14) 0.0254(14) -0.0038(10) -0.0025(10) -0.0030(11)
C21 0.0252(14) 0.0386(19) 0.0162(13) -0.0148(13) -0.0042(10) -0.0023(12)
C22 0.0244(14) 0.0252(16) 0.0259(14) -0.0152(12) -0.0017(11) -0.0042(12)
C31 0.0255(14) 0.0206(15) 0.0252(14) -0.0075(12) -0.0108(11) -0.0012(11)
C32 0.0164(12) 0.0194(15) 0.0254(14) -0.0018(11) -0.0061(10) 0.0009(11)
Au1 0.01396(7) 0.01208(8) 0.01319(7) -0.00517(5) -0.00260(5) -0.00061(5)
Cl2 0.0228(3) 0.0210(4) 0.0253(3) -0.0122(3) -0.0014(2) 0.0031(3)
Cl3 0.0248(3) 0.0352(4) 0.0230(3) -0.0134(3) -0.0119(3) 0.0061(3)
Au2 0.01037(7) 0.01051(8) 0.01674(7) -0.00433(5) -0.00129(5) 0.00044(5)
Cl4 0.0187(3) 0.0208(4) 0.0273(3) -0.0049(3) -0.0004(2) -0.0090(3)
Cl5 0.0132(3) 0.0206(3) 0.0289(3) -0.0074(2) -0.0051(2) -0.0001(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'
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
C2 P1 C3 . . 106.87(13) ?
C2 P1 C1 . . 115.83(12) ?
C3 P1 C1 . . 111.60(12) ?
C2 P1 Se1 . . 109.29(9) ?
C3 P1 Se1 . . 110.42(9) ?
C1 P1 Se1 . . 102.77(9) ?
Cl1 Se1 P1 . . 98.35(3) y
Se1 Cl1 Cl2 . . 171.45(3) ?
C11 C1 C12 . . 110.2(2) ?
C11 C1 C13 . . 109.8(2) ?
C12 C1 C13 . . 108.4(2) ?
C11 C1 P1 . . 109.60(18) ?
C12 C1 P1 . . 108.97(18) ?
C13 C1 P1 . . 109.90(17) ?
C21 C2 C22 . . 112.3(2) ?
C21 C2 P1 . . 116.6(2) ?
C22 C2 P1 . . 110.04(19) ?
C21 C2 H2 . . 105.7 ?
C22 C2 H2 . . 105.7 ?
P1 C2 H2 . . 105.7 ?
C31 C3 C32 . . 110.5(2) ?
C31 C3 P1 . . 112.97(19) ?
C32 C3 P1 . . 112.57(19) ?
C31 C3 H3 . . 106.8 ?
C32 C3 H3 . . 106.8 ?
P1 C3 H3 . . 106.8 ?
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 ?
Cl3 Au1 Cl3 . 2_566 180.0 ?
Cl3 Au1 Cl2 . . 90.35(3) ?
Cl3 Au1 Cl2 2_566 . 89.65(3) ?
Cl3 Au1 Cl2 . 2_566 89.65(3) ?
Cl3 Au1 Cl2 2_566 2_566 90.35(3) ?
Cl2 Au1 Cl2 . 2_566 180.00(3) ?
Au1 Cl2 Cl1 . . 73.52(2) ?
Cl4 Au2 Cl4 . 2_665 180.0 ?
Cl4 Au2 Cl5 . 2_665 89.59(3) ?
Cl4 Au2 Cl5 2_665 2_665 90.41(3) ?
Cl4 Au2 Cl5 . . 90.41(3) ?
Cl4 Au2 Cl5 2_665 . 89.59(3) ?
Cl5 Au2 Cl5 2_665 . 180.0 ?
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
P1 C2 . 1.833(3) ?
P1 C3 . 1.839(3) ?
P1 C1 . 1.864(3) ?
P1 Se1 . 2.2467(7) y
Se1 Cl1 . 2.1654(7) y
Cl1 Cl2 . 3.4465(10) ?
C1 C11 . 1.536(4) ?
C1 C12 . 1.540(4) ?
C1 C13 . 1.542(4) ?
C2 C21 . 1.529(4) ?
C2 C22 . 1.545(4) ?
C2 H2 . 1.0000 ?
C3 C31 . 1.530(4) ?
C3 C32 . 1.531(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 ?
Au1 Cl3 . 2.2736(7) y
Au1 Cl3 2_566 2.2737(7) ?
Au1 Cl2 . 2.2842(7) y
Au1 Cl2 2_566 2.2842(7) ?
Au2 Cl4 . 2.2781(7) y
Au2 Cl4 2_665 2.2781(7) ?
Au2 Cl5 2_665 2.2823(6) ?
Au2 Cl5 . 2.2823(6) y
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 Se1 . 0.98 2.65 3.142(3) 111.3 yes
C2 H2 Cl1 . 1.00 2.99 3.454(3) 109.5 yes
C3 H3 Au2 . 1.00 2.75 3.690(3) 157.1 yes
C32 H32C Cl1 . 0.98 2.92 3.682(3) 135.3 yes
C21 H21C Cl3 . 0.98 2.99 3.774(3) 137.9 yes
C11 H11A Cl5 . 0.98 2.97 3.741(3) 136.7 yes
C2 H2 Cl2 2_566 1.00 2.87 3.629(3) 132.9 yes
C22 H22A Cl3 2_666 0.98 2.79 3.629(3) 144.3 yes
C12 H12B Cl3 2_656 0.98 2.95 3.783(3) 143.4 yes
C13 H13B Cl3 2_656 0.98 3.01 3.902(3) 152.2 yes
C12 H12A Cl4 1_645 0.98 2.80 3.721(3) 156.3 yes
C13 H13A Cl4 1_545 0.98 2.94 3.751(3) 140.8 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
C2 P1 Se1 Cl1 . . . . 39.96(10) ?
C3 P1 Se1 Cl1 . . . . -77.33(10) ?
C1 P1 Se1 Cl1 . . . . 163.52(9) y
C2 P1 C1 C11 . . . . -87.7(2) ?
C3 P1 C1 C11 . . . . 34.9(2) ?
Se1 P1 C1 C11 . . . . 153.19(17) ?
C2 P1 C1 C12 . . . . 32.9(2) ?
C3 P1 C1 C12 . . . . 155.51(18) ?
Se1 P1 C1 C12 . . . . -86.16(19) ?
C2 P1 C1 C13 . . . . 151.59(18) ?
C3 P1 C1 C13 . . . . -85.8(2) ?
Se1 P1 C1 C13 . . . . 32.50(19) ?
C3 P1 C2 C21 . . . . 168.7(2) ?
C1 P1 C2 C21 . . . . -66.3(2) ?
Se1 P1 C2 C21 . . . . 49.2(2) ?
C3 P1 C2 C22 . . . . -62.0(2) ?
C1 P1 C2 C22 . . . . 63.1(2) ?
Se1 P1 C2 C22 . . . . 178.52(17) ?
C2 P1 C3 C31 . . . . -170.76(19) ?
C1 P1 C3 C31 . . . . 61.7(2) ?
Se1 P1 C3 C31 . . . . -52.0(2) ?
C2 P1 C3 C32 . . . . -44.8(2) ?
C1 P1 C3 C32 . . . . -172.36(19) ?
Se1 P1 C3 C32 . . . . 74.0(2) ?
Cl3 Au1 Cl2 Cl1 . . . . -94.93(3) ?
Cl3 Au1 Cl2 Cl1 2_566 . . . 85.07(3) ?