#------------------------------------------------------------------------------
#$Date: 2024-05-06 06:23:16 +0200 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023059.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_2023059
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 Br3 (C10 H23 P S)]'
_chemical_formula_moiety 'C9 H21 Au Br3 P S'
_chemical_formula_sum 'C9 H21 Au Br3 P S'
_chemical_formula_weight 628.98
_chemical_name_systematic
;
Tribromrido(tripropan-2-ylphosphane sulfide-\kS)gold(III)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 94.519(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.1341(2)
_cell_length_b 7.9039(2)
_cell_length_c 22.6420(4)
_cell_measurement_reflns_used 22624
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.8248
_cell_measurement_theta_min 2.2321
_cell_volume 1629.56(6)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.21 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.21 (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 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0365
_diffrn_reflns_av_unetI/netI 0.0175
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_limit_l_min -32
_diffrn_reflns_number 64266
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.893
_diffrn_reflns_theta_min 2.237
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 16.583
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.48558
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 2.564
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 1160
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.579
_refine_diff_density_min -0.949
_refine_ls_extinction_coef 0.00043(2)
_refine_ls_extinction_expression
'F~c~^*^ = kF~c~[1 + 0.001 F~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.233
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 143
_refine_ls_number_reflns 4964
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.233
_refine_ls_R_factor_all 0.0258
_refine_ls_R_factor_gt 0.0220
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+3.9739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0374
_refine_ls_wR_factor_ref 0.0381
_reflns_number_gt 4633
_reflns_number_total 4964
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2051.cif
_cod_data_source_block 9b
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023059
_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 0.190
_shelx_estimated_absorpt_t_max 0.288
_shelx_hkl_file
;
0 0 -3-88.1029 111.037 1
0 0 3-19.4823 122.987 15
0 0 3 80.8499 102.765 21
0 0 3-8.01464 116.110 9
0 0 -3-42.7203 142.626 20
0 0 3 161.098 125.996 12
0 0 3-35.8528 121.582 8
0 0 -3 17.6100 106.311 8
0 0 4 282153. 5845.30 8
0 0 -4 311636. 5899.24 9
0 0 -4 315803. 5850.40 1
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0 0 4 317613. 5759.24 21
0 0 4 307517. 5859.86 12
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0 0 4 310990. 5895.89 9
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0 0 -4 298161. 5941.27 13
0 0 4 311350. 5845.15 1
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0 0 4 317056. 5621.69 14
0 0 -4 309397. 5890.16 5
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0 0 -4 316008. 5873.11 8
0 0 -5 101.025 206.458 9
0 0 -5 206.542 143.801 21
0 0 -5 417.383 223.972 1
0 0 -5 276.505 214.799 8
0 0 -5 569.329 204.049 5
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0 0 5 1635.35 337.750 9
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0 0 -5 117.754 294.021 13
0 0 -5 666.266 251.868 20
0 0 5 446.302 129.598 14
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0 0 5 457.637 258.470 8
0 0 -5 1060.31 243.328 12
0 0 -5 272.220 145.730 14
0 0 5 209.343 320.389 20
0 0 5 569.049 260.407 1
0 0 5 126.965 167.674 21
0 0 -6 2215.64 232.725 14
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12 2 5 5877.99 1182.10 20
12 2 5 5257.10 1046.24 10
-12 -2 -5 2946.45 866.039 17
-12 2 -5 5881.20 1010.49 17
-12 -2 -5 5388.49 1011.26 3
12 -2 5 4745.34 963.282 14
12 2 5 4277.19 938.512 4
12 -2 5 5441.68 1059.99 12
12 2 6 31664.6 2290.79 20
-12 -2 -6 31466.5 2161.82 17
12 2 6 33661.5 2142.15 4
12 -2 6 33063.5 2217.39 12
-12 -2 -6 35337.6 2249.91 3
12 2 7 6822.11 1156.61 20
-12 -2 -7 8115.96 1224.79 3
12 2 7 6418.10 1055.20 4
12 -2 7 7102.36 1127.94 12
12 2 8 5210.78 976.684 4
12 2 9 1591.58 645.748 4
12 -3 -12 13407.4 1508.28 7
-12 -3 7-637.859 753.955 11
-12 -3 6-641.847 730.465 11
-12 -3 5 1250.94 738.252 11
-12 -3 5 904.322 548.548 2
-12 -3 5 1596.13 752.977 9
-12 -3 5 1085.84 747.311 15
-12 -3 4 15176.1 1487.18 11
12 3 -4 16316.1 1673.66 10
-12 -3 4 14699.5 1351.08 2
-12 -3 4 14923.5 1512.74 9
-12 -3 4 14522.9 1508.56 15
12 -3 -4 15029.5 1707.87 14
-12 -3 3 9099.55 1244.12 11
12 3 -3 10056.8 1370.69 10
-12 -3 3 8181.66 1068.24 2
-12 -3 3 8742.85 1235.15 9
-12 -3 3 10153.5 1324.14 15
12 -3 -3 9305.08 1385.60 14
-12 -3 2 247.512 657.054 11
12 3 -2-398.096 742.193 10
-12 -3 2-107.620 570.442 2
-12 -3 2 191.534 692.504 9
-12 3 2-415.195 760.615 17
-12 -3 2 469.951 721.636 15
12 -3 -2-528.224 748.029 14
-12 -3 1 2842.97 815.420 11
12 3 -1 4375.82 1007.71 10
-12 -3 1 3733.09 795.465 2
-12 3 1 4419.19 967.596 17
-12 -3 1 4482.17 1004.71 15
12 -3 -1 3842.46 1000.81 14
-12 -3 0 10773.1 1290.89 11
12 3 0 11143.1 1341.13 20
12 3 0 11437.5 1434.32 10
-12 -3 0 12569.0 1324.48 2
-12 3 0 9471.16 1327.48 17
-12 -3 0 10712.5 1373.61 15
12 -3 0 8645.14 1301.97 14
-12 -3 -1 3640.72 883.738 11
12 3 1 4034.70 1026.84 10
-12 3 -1 5032.78 1036.15 17
12 -3 1 3052.65 880.227 14
12 3 2 222.659 641.801 20
12 3 2 659.694 690.519 10
-12 3 -2 255.241 598.726 17
12 -3 2 553.442 627.666 14
-12 -3 -3 1899.83 834.672 11
12 3 3 430.102 656.370 20
12 3 3 2703.62 887.716 10
-12 3 -3 1790.45 766.977 17
12 -3 3 1061.88 632.931 14
12 3 4 9963.63 1295.37 20
12 3 4 11173.3 1370.73 10
-12 -3 -4 10486.6 1207.46 3
-12 3 -4 9145.92 1224.18 17
12 3 5 1745.42 816.630 20
12 3 5 1643.57 806.188 10
-12 -3 -5 678.449 585.409 3
-12 3 -5 999.276 657.639 17
12 3 6 2438.57 901.556 20
12 3 6 2736.30 903.071 10
-12 -3 -6 1739.86 751.224 3
12 3 7-69.2266 696.775 20
12 3 7 758.204 681.230 10
-12 -4 6 8342.37 1065.43 2
-12 -4 5 36.3899 650.247 11
-12 -4 5 100.584 530.722 2
-12 -4 4-1651.99 788.662 11
-12 -4 4-134.771 555.264 2
-12 -4 3 892.904 680.210 11
-12 -4 3 2416.95 751.566 2
-12 -4 2 7950.05 1151.34 11
-12 -4 1 13478.3 1415.43 11
-12 -4 0 1741.98 766.073 11
12 -4 0 819.972 678.099 14
-12 -4 -1 563.307 597.112 11
12 -4 1 1550.39 758.651 14
-12 -4 -2 13277.6 1396.63 11
12 -4 2 11361.2 1429.89 14
-12 -4 -3 1187.51 757.648 11
-12 4 -4 1227.20 756.695 17
13 0 -6 22551.9 1835.97 10
-13 -1 7 591.183 550.003 9
-13 -1 7-279.966 630.199 15
-13 -1 6 19869.3 1664.96 9
-13 -1 6 20281.1 1691.46 15
-13 -1 5 853.927 605.614 9
-13 -1 5 1122.98 730.695 15
-13 -1 4 18491.8 1594.17 9
-13 -1 4 15563.4 1497.57 15
13 1 -3-426.412 738.744 10
-13 -1 3 255.473 609.470 9
-13 -1 3-243.605 673.216 15
13 1 -2 18787.7 1713.57 10
-13 -1 2 18930.7 1630.79 9
-13 -1 2 17522.6 1551.67 15
-13 -1 1 2927.08 804.822 9
-13 -1 1 2761.53 837.554 15
-13 -1 0 11789.7 1335.18 9
-13 -1 0 12732.3 1379.06 15
-13 -1 -1 633.461 617.542 15
-13 -1 -2 1524.88 695.681 15
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 44929
_shelx_res_file
;
TITL Sittich in P2(1)/c
shelx.res
created by SHELXL-2019/3 at 09:14:29 on 29-Feb-2024
CELL 0.71073 9.1341 7.9039 22.6420 90.000 94.519 90.000
ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.002 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H P S BR AU
UNIT 36 84 4 4 12 4
FMAP 2
PLAN 10
L.S. 6
OMIT 2 0 4
ACTA 60
CONF 2.3
BOND $H
TEMP -173
SIZE 0.15 0.1 0.1
HTAB C32 Au1
HTAB C12 S1
HTAB C2 BR3
EQIV $1 x,-1+y,z
HTAB C22 AU1_$1
EQIV $2 -x,-0.5+y,0.5-z
HTAB C21 BR1_$2
HTAB C3 BR2_$1
EQIV $3 -x,1-y,1-z
HTAB C32 BR2_$3
EQIV $4 1-x,1-y,1-z
HTAB C11 BR2_$4
EQIV $5 -x,0.5+y,0.5-z
RTAB CONT BR1 BR3_$5
WGHT 0.007000 3.973900
EXTI 0.000430
FVAR 1.81076
AU1 6 0.144632 0.720992 0.367574 11.00000 0.01252 0.01097 =
0.00987 0.00136 0.00031 0.00095
BR1 5 -0.100107 0.844841 0.360344 11.00000 0.01612 0.02620 =
0.02102 0.00523 0.00227 0.00786
BR3 5 0.117336 0.656231 0.262672 11.00000 0.02175 0.01905 =
0.01134 -0.00144 -0.00357 0.00400
BR2 5 0.176787 0.810303 0.470626 11.00000 0.02871 0.02110 =
0.01053 -0.00117 0.00127 0.00543
P1 3 0.368545 0.352811 0.374648 11.00000 0.00922 0.01234 =
0.01116 0.00049 0.00087 0.00145
S1 4 0.383563 0.611787 0.377614 11.00000 0.01144 0.01307 =
0.01602 -0.00102 -0.00035 -0.00118
C1 1 0.553515 0.287472 0.402793 11.00000 0.01356 0.02149 =
0.01580 -0.00168 -0.00205 0.00451
AFIX 13
H1 2 0.562788 0.316948 0.445876 11.00000 -1.20000
AFIX 0
C2 1 0.312639 0.276331 0.300048 11.00000 0.01279 0.01446 =
0.01191 -0.00120 0.00077 -0.00072
AFIX 13
H2 2 0.221692 0.340584 0.286679 11.00000 -1.20000
AFIX 0
C3 1 0.241178 0.264695 0.425032 11.00000 0.01683 0.01495 =
0.01483 0.00419 0.00505 0.00042
AFIX 13
H3 2 0.252010 0.138946 0.423206 11.00000 -1.20000
AFIX 0
C11 1 0.572840 0.094214 0.399397 11.00000 0.02296 0.02595 =
0.03002 -0.00723 -0.00997 0.01460
AFIX 137
H11A 2 0.577770 0.060273 0.357972 11.00000 -1.50000
H11B 2 0.489227 0.038208 0.415724 11.00000 -1.50000
H11C 2 0.663821 0.061200 0.422335 11.00000 -1.50000
AFIX 0
C12 1 0.678738 0.380652 0.375066 11.00000 0.00975 0.04183 =
0.02479 -0.00092 -0.00085 0.00241
AFIX 137
H12A 2 0.772171 0.354456 0.397475 11.00000 -1.50000
H12B 2 0.661110 0.502875 0.376156 11.00000 -1.50000
H12C 2 0.682852 0.344092 0.333872 11.00000 -1.50000
AFIX 0
C21 1 0.426820 0.321317 0.256177 11.00000 0.01970 0.02016 =
0.01240 -0.00027 0.00362 -0.00221
AFIX 137
H21A 2 0.514162 0.250385 0.264097 11.00000 -1.50000
H21B 2 0.454273 0.440703 0.260875 11.00000 -1.50000
H21C 2 0.384802 0.301537 0.215597 11.00000 -1.50000
AFIX 0
C22 1 0.270178 0.088953 0.297121 11.00000 0.01611 0.01593 =
0.01971 -0.00238 0.00069 -0.00132
AFIX 137
H22A 2 0.240437 0.057944 0.256012 11.00000 -1.50000
H22B 2 0.188340 0.068959 0.321750 11.00000 -1.50000
H22C 2 0.354579 0.020019 0.311729 11.00000 -1.50000
AFIX 0
C31 1 0.279449 0.315105 0.489587 11.00000 0.02883 0.03044 =
0.01346 0.00394 0.00450 -0.00091
AFIX 137
H31A 2 0.276855 0.438616 0.493159 11.00000 -1.50000
H31B 2 0.378065 0.274002 0.502450 11.00000 -1.50000
H31C 2 0.207962 0.265013 0.514538 11.00000 -1.50000
AFIX 0
C32 1 0.080483 0.303357 0.405688 11.00000 0.01504 0.01800 =
0.02301 0.00158 0.00706 -0.00092
AFIX 137
H32A 2 0.016833 0.226482 0.425981 11.00000 -1.50000
H32B 2 0.063394 0.287823 0.362757 11.00000 -1.50000
H32C 2 0.058238 0.420544 0.415930 11.00000 -1.50000
AFIX 0
HKLF 4
REM Sittich in P2(1)/c
REM wR2 = 0.0381, GooF = S = 1.234, Restrained GooF = 1.234 for all data
REM R1 = 0.0220 for 4633 Fo > 4sig(Fo) and 0.0258 for all 4964 data
REM 143 parameters refined using 0 restraints
END
WGHT 0.0070 3.9821
REM Highest difference peak 1.579, deepest hole -0.949, 1-sigma level 0.141
Q1 1 0.1499 0.8747 0.3679 11.00000 0.05 1.58
Q2 1 0.1657 0.7172 0.4785 11.00000 0.05 0.89
Q3 1 -0.1057 0.7561 0.3702 11.00000 0.05 0.74
Q4 1 0.2025 0.7099 0.3603 11.00000 0.05 0.71
Q5 1 0.1366 0.7450 0.4207 11.00000 0.05 0.70
Q6 1 0.2303 0.9371 0.4610 11.00000 0.05 0.64
Q7 1 0.3801 0.4809 0.3761 11.00000 0.05 0.63
Q8 1 0.1586 0.7032 0.3178 11.00000 0.05 0.62
Q9 1 -0.0864 0.8520 0.3977 11.00000 0.05 0.59
Q10 1 0.1405 0.6020 0.3687 11.00000 0.05 0.59
;
_shelx_res_checksum 86512
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.14463(2) 0.72099(2) 0.36757(2) 0.01115(3) Uani d 1 . .
Br Br1 -0.10011(3) 0.84484(4) 0.36034(2) 0.02107(7) Uani d 1 . .
Br Br3 0.11734(3) 0.65623(4) 0.26267(2) 0.01764(6) Uani d 1 . .
Br Br2 0.17679(4) 0.81030(4) 0.47063(2) 0.02013(7) Uani d 1 . .
P P1 0.36854(8) 0.35281(10) 0.37465(3) 0.01090(13) Uani d 1 . .
S S1 0.38356(8) 0.61179(9) 0.37761(3) 0.01358(13) Uani d 1 . .
C C1 0.5535(3) 0.2875(4) 0.40279(14) 0.0171(6) Uani d 1 . .
H H1 0.562788 0.316948 0.445876 0.021 Uiso calc 1 . .
C C2 0.3126(3) 0.2763(4) 0.30005(12) 0.0131(5) Uani d 1 . .
H H2 0.221692 0.340584 0.286679 0.016 Uiso calc 1 . .
C C3 0.2412(3) 0.2647(4) 0.42503(13) 0.0153(6) Uani d 1 . .
H H3 0.252010 0.138946 0.423206 0.018 Uiso calc 1 . .
C C11 0.5728(4) 0.0942(5) 0.39940(16) 0.0269(8) Uani d 1 . .
H H11A 0.577770 0.060273 0.357972 0.040 Uiso calc 1 . .
H H11B 0.489227 0.038208 0.415724 0.040 Uiso calc 1 . .
H H11C 0.663821 0.061200 0.422335 0.040 Uiso calc 1 . .
C C12 0.6787(3) 0.3807(5) 0.37507(15) 0.0256(7) Uani d 1 . .
H H12A 0.772171 0.354456 0.397475 0.038 Uiso calc 1 . .
H H12B 0.661110 0.502875 0.376156 0.038 Uiso calc 1 . .
H H12C 0.682852 0.344092 0.333872 0.038 Uiso calc 1 . .
C C21 0.4268(3) 0.3213(4) 0.25618(13) 0.0173(6) Uani d 1 . .
H H21A 0.514162 0.250385 0.264097 0.026 Uiso calc 1 . .
H H21B 0.454273 0.440703 0.260875 0.026 Uiso calc 1 . .
H H21C 0.384802 0.301537 0.215597 0.026 Uiso calc 1 . .
C C22 0.2702(3) 0.0890(4) 0.29712(14) 0.0173(6) Uani d 1 . .
H H22A 0.240437 0.057944 0.256012 0.026 Uiso calc 1 . .
H H22B 0.188340 0.068959 0.321750 0.026 Uiso calc 1 . .
H H22C 0.354579 0.020019 0.311729 0.026 Uiso calc 1 . .
C C31 0.2794(4) 0.3151(5) 0.48959(14) 0.0241(7) Uani d 1 . .
H H31A 0.276855 0.438616 0.493159 0.036 Uiso calc 1 . .
H H31B 0.378065 0.274003 0.502450 0.036 Uiso calc 1 . .
H H31C 0.207962 0.265013 0.514538 0.036 Uiso calc 1 . .
C C32 0.0805(3) 0.3034(4) 0.40569(14) 0.0184(6) Uani d 1 . .
H H32A 0.016833 0.226482 0.425981 0.028 Uiso calc 1 . .
H H32B 0.063393 0.287823 0.362757 0.028 Uiso calc 1 . .
H H32C 0.058238 0.420545 0.415930 0.028 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 0.01252(5) 0.01097(5) 0.00987(5) 0.00095(4) 0.00031(3) 0.00136(4)
Br1 0.01612(14) 0.02620(16) 0.02102(15) 0.00786(12) 0.00227(11) 0.00523(13)
Br3 0.02175(14) 0.01905(15) 0.01134(13) 0.00400(11) -0.00357(10) -0.00144(11)
Br2 0.02871(16) 0.02110(16) 0.01053(13) 0.00543(12) 0.00127(11) -0.00117(11)
P1 0.0092(3) 0.0123(3) 0.0112(3) 0.0014(3) 0.0009(2) 0.0005(3)
S1 0.0114(3) 0.0131(3) 0.0160(3) -0.0012(2) -0.0003(2) -0.0010(3)
C1 0.0136(13) 0.0215(15) 0.0158(14) 0.0045(12) -0.0021(10) -0.0017(12)
C2 0.0128(12) 0.0145(13) 0.0119(12) -0.0007(11) 0.0008(10) -0.0012(11)
C3 0.0168(13) 0.0150(14) 0.0148(13) 0.0004(11) 0.0051(11) 0.0042(11)
C11 0.0230(16) 0.0259(18) 0.0300(18) 0.0146(14) -0.0100(14) -0.0072(15)
C12 0.0097(14) 0.042(2) 0.0248(17) 0.0024(13) -0.0009(12) -0.0009(15)
C21 0.0197(14) 0.0202(15) 0.0124(13) -0.0022(12) 0.0036(11) -0.0003(11)
C22 0.0161(14) 0.0159(14) 0.0197(15) -0.0013(11) 0.0007(11) -0.0024(12)
C31 0.0288(17) 0.0304(19) 0.0135(14) -0.0009(14) 0.0045(12) 0.0039(13)
C32 0.0150(13) 0.0180(16) 0.0230(15) -0.0009(11) 0.0071(11) 0.0016(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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Au1 Br3 . . 92.317(19) y
S1 Au1 Br2 . . 88.43(2) y
Br3 Au1 Br2 . . 175.188(12) y
S1 Au1 Br1 . . 177.35(2) y
Br3 Au1 Br1 . . 89.771(11) y
Br2 Au1 Br1 . . 89.350(11) y
C2 P1 C3 . . 107.76(14) y
C2 P1 C1 . . 114.26(14) y
C3 P1 C1 . . 106.86(14) y
C2 P1 S1 . . 111.90(10) y
C3 P1 S1 . . 113.79(11) y
C1 P1 S1 . . 102.26(11) y
P1 S1 Au1 . . 107.77(4) y
C12 C1 C11 . . 111.3(3) ?
C12 C1 P1 . . 114.8(2) ?
C11 C1 P1 . . 111.6(2) ?
C12 C1 H1 . . 106.2 ?
C11 C1 H1 . . 106.2 ?
P1 C1 H1 . . 106.2 ?
C22 C2 C21 . . 112.2(2) ?
C22 C2 P1 . . 114.3(2) ?
C21 C2 P1 . . 111.5(2) ?
C22 C2 H2 . . 106.1 ?
C21 C2 H2 . . 106.1 ?
P1 C2 H2 . . 106.1 ?
C31 C3 C32 . . 111.3(3) ?
C31 C3 P1 . . 112.8(2) ?
C32 C3 P1 . . 112.9(2) ?
C31 C3 H3 . . 106.4 ?
C32 C3 H3 . . 106.4 ?
P1 C3 H3 . . 106.4 ?
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 ?
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 S1 . 2.3413(7) y
Au1 Br3 . 2.4233(3) y
Au1 Br2 . 2.4333(3) y
Au1 Br1 . 2.4341(3) y
P1 C2 . 1.828(3) y
P1 C3 . 1.830(3) y
P1 C1 . 1.832(3) y
P1 S1 . 2.0523(10) y
C1 C12 . 1.536(4) ?
C1 C11 . 1.540(5) ?
C1 H1 . 1.0000 ?
C2 C22 . 1.531(4) ?
C2 C21 . 1.538(4) ?
C2 H2 . 1.0000 ?
C3 C31 . 1.529(4) ?
C3 C32 . 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 ?
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
C32 H32C Au1 . 0.98 2.76 3.473(3) 130.5 yes
C12 H12B S1 . 0.98 2.68 3.261(3) 118.3 yes
C2 H2 Br3 . 1.00 2.71 3.560(3) 143.0 yes
C22 H22B Au1 1_545 0.98 2.98 3.551(3) 118.5 yes
C21 H21C Br1 2_545 0.98 3.02 3.829(3) 140.5 yes
C3 H3 Br2 1_545 1.00 2.91 3.796(3) 147.6 yes
C32 H32A Br2 3_566 0.98 3.06 3.900(3) 144.9 yes
C11 H11C Br2 3_666 0.98 2.91 3.661(3) 134.1 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 S1 Au1 . . . . 72.07(10) y
C3 P1 S1 Au1 . . . . -50.38(12) y
C1 P1 S1 Au1 . . . . -165.21(10) y
Br3 Au1 S1 P1 . . . . -74.36(4) y
Br2 Au1 S1 P1 . . . . 110.40(4) y
C2 P1 C1 C12 . . . . 74.0(3) ?
C3 P1 C1 C12 . . . . -166.9(2) ?
S1 P1 C1 C12 . . . . -47.1(2) ?
C2 P1 C1 C11 . . . . -53.8(3) ?
C3 P1 C1 C11 . . . . 65.3(3) ?
S1 P1 C1 C11 . . . . -174.9(2) ?
C3 P1 C2 C22 . . . . -42.7(2) ?
C1 P1 C2 C22 . . . . 75.9(2) ?
S1 P1 C2 C22 . . . . -168.53(17) ?
C3 P1 C2 C21 . . . . -171.3(2) ?
C1 P1 C2 C21 . . . . -52.7(3) ?
S1 P1 C2 C21 . . . . 62.9(2) ?
C2 P1 C3 C31 . . . . 178.2(2) ?
C1 P1 C3 C31 . . . . 54.9(3) ?
S1 P1 C3 C31 . . . . -57.2(2) ?
C2 P1 C3 C32 . . . . -54.6(3) ?
C1 P1 C3 C32 . . . . -177.8(2) ?
S1 P1 C3 C32 . . . . 70.1(2) ?