#------------------------------------------------------------------------------
#$Date: 2024-02-05 13:07:49 +0100 (Mon, 05 Feb 2024) $
#$Revision: 289690 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022972.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_2022972
loop_
_publ_author_name
'Upmann, Daniel'
'Jones, Peter G.'
'Bockfeld, Dirk'
'Târcoveanu, Eliza'
_publ_section_title
;
Crystal structures of sixteen phosphane chalcogenide complexes of gold(I)
chloride, bromide and iodide.
;
_journal_coeditor_code YZ2044
_journal_issue 'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 34
_journal_page_last 49
_journal_paper_doi 10.1107/S2056989023010459
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au Br (C11 H25 P S)]'
_chemical_formula_moiety 'C11 H25 Au Br P S'
_chemical_formula_sum 'C11 H25 Au Br P S'
_chemical_formula_weight 497.22
_chemical_name_systematic
;
[Bis(tert-butyl)(propan-2-yl)tripropylphosphane
sulfide-\kS]bromidogold
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 132.187(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 27.3157(10)
_cell_length_b 8.16931(13)
_cell_length_c 18.8362(7)
_cell_measurement_reflns_used 37811
_cell_measurement_temperature 101(2)
_cell_measurement_theta_max 30.6650
_cell_measurement_theta_min 2.6790
_cell_volume 3114.5(4)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.41.93a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.41.93a (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 101(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_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 0.0338
_diffrn_reflns_av_unetI/netI 0.0149
_diffrn_reflns_limit_h_max 39
_diffrn_reflns_limit_h_min -39
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_number 72942
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.879
_diffrn_reflns_theta_min 2.163
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 12.223
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.29949
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.41.93a (Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.121
_exptl_crystal_density_meas 2.121
_exptl_crystal_description tablet
_exptl_crystal_F_000 1888
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.217
_refine_diff_density_min -0.873
_refine_ls_extinction_coef 0.000358(12)
_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 1.078
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 4712
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.078
_refine_ls_R_factor_all 0.0182
_refine_ls_R_factor_gt 0.0153
_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^)+(0.0119P)^2^+6.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0311
_refine_ls_wR_factor_ref 0.0320
_reflns_number_gt 4383
_reflns_number_total 4712
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2044sup1.cif
_cod_data_source_block 3b
_cod_depositor_comments
'Adding full bibliography for 2022965--2022980.cif.'
_cod_original_cell_volume 3114.5(3)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2022972
_cod_database_fobs_code 2022972
_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 0.121
_shelx_estimated_absorpt_t_max 0.374
_shelx_hkl_file
;
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11 -7 -14 16192.7 1475.11 3
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11 -7 -10 17187.0 1383.23 11
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-38 -2 16 17299.6 1966.60 16
39 1 -18 32332.7 2509.45 4
-39 -1 18 31322.8 2398.77 18
-39 -1 18 27385.7 2245.63 17
-39 1 18 28590.2 2386.88 16
-39 -1 17 8444.82 1464.30 10
-39 -1 17 7887.22 1343.44 16
0 0 0 0.00 0.00 0
TITL pgj_agnes in C2/c
REM C2/c (#15 with fixed user cell (not necessary: std = user cell)!)
CELL 0.71073 27.315665 8.169314 18.836160 90.0000 132.1868 90.0000
ZERR 12.00 0.000520 0.000064 0.000368 0.0000 0.0033 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H P S Br Au
UNIT 132.00 300.00 12.00 12.00 12.00 12.00
REM CrysAlisPro recorded range (K): Min=100.6; max=101.2; aver:100.9
TEMP -172
TREF
HKLF 4
END
;
_shelx_hkl_checksum 23258
_shelx_res_file
;
TITL pgj_agnes in C2/c
shelx.res
created by SHELXL-2019/3 at 13:20:27 on 25-Oct-2023
CELL 0.71073 27.315665 8.169314 18.836160 90.0000 132.1868 90.0000
ZERR 8.00 0.001 0.00013 0.0007 0.0000 0.007 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H P S Br Au
UNIT 88 200 8 8 8 8
TEMP -172
SIZE 0.3 0.2 0.1
L.S. 6
FMAP 2
PLAN 10
ACTA 60
CONF 2.3
BOND $H
HTAB C13 AU1
HTAB C23 S1
HTAB C21 S1
EQIV $1 -x+1/2, -y+1/2, -z+1
HTAB C11 Br1_$1
EQIV $2 -x+1/2, -y+3/2, -z+1
HTAB C12 S1_$2
HTAB C12 Br1_$1
EQIV $3 -x+1/2, y+1/2, -z+1/2
HTAB C31 Br1_$3
EQIV $4 +x-1/2, -y+3/2, z-1/2
HTAB C23 BR1_$4
WGHT 0.011900 6.187000
EXTI 0.000358
FVAR 1.21915
AU1 6 0.328675 0.546171 0.467313 11.00000 0.01264 0.01862 =
0.01150 -0.00108 0.00620 -0.00495
BR1 5 0.427691 0.387443 0.557821 11.00000 0.01514 0.02561 =
0.01862 0.00264 0.00792 -0.00098
S1 4 0.240926 0.719193 0.388336 11.00000 0.01545 0.01557 =
0.01519 -0.00504 0.00713 -0.00548
P1 3 0.159933 0.588928 0.279680 11.00000 0.01182 0.01169 =
0.01164 -0.00276 0.00715 -0.00213
C1 1 0.142213 0.424772 0.329848 11.00000 0.02033 0.01655 =
0.01716 -0.00304 0.01347 -0.00512
C2 1 0.093086 0.747253 0.208158 11.00000 0.01575 0.01792 =
0.01457 -0.00274 0.00818 0.00146
C3 1 0.177645 0.486350 0.211542 11.00000 0.01521 0.01459 =
0.01555 -0.00224 0.01014 -0.00006
AFIX 13
H3 2 0.215861 0.412413 0.258958 11.00000 -1.20000
AFIX 0
C11 1 0.070617 0.364392 0.257254 11.00000 0.02067 0.02954 =
0.02582 -0.00343 0.01579 -0.00998
AFIX 137
H11A 2 0.060425 0.326571 0.199184 11.00000 -1.50000
H11B 2 0.040780 0.454166 0.240966 11.00000 -1.50000
H11C 2 0.064838 0.273809 0.285166 11.00000 -1.50000
AFIX 0
C12 1 0.157784 0.487858 0.420270 11.00000 0.03458 0.02518 =
0.02166 -0.00448 0.02116 -0.00778
AFIX 137
H12A 2 0.130189 0.583490 0.403761 11.00000 -1.50000
H12B 2 0.204491 0.518804 0.468571 11.00000 -1.50000
H12C 2 0.148574 0.401402 0.445985 11.00000 -1.50000
AFIX 0
C13 1 0.188310 0.278091 0.361029 11.00000 0.02324 0.01697 =
0.02304 -0.00024 0.01452 -0.00385
AFIX 137
H13A 2 0.181703 0.195520 0.391663 11.00000 -1.50000
H13B 2 0.234354 0.315171 0.406539 11.00000 -1.50000
H13C 2 0.178197 0.230266 0.304720 11.00000 -1.50000
AFIX 0
C21 1 0.118762 0.896562 0.191849 11.00000 0.02836 0.01524 =
0.02805 0.00331 0.01833 0.00468
AFIX 137
H21A 2 0.083550 0.978414 0.153674 11.00000 -1.50000
H21B 2 0.132552 0.862361 0.157663 11.00000 -1.50000
H21C 2 0.156551 0.944090 0.253814 11.00000 -1.50000
AFIX 0
C22 1 0.031737 0.682972 0.109012 11.00000 0.01754 0.02581 =
0.02112 -0.00198 0.00595 0.00190
AFIX 137
H22A 2 0.018189 0.578048 0.116412 11.00000 -1.50000
H22B 2 0.042329 0.667768 0.068989 11.00000 -1.50000
H22C 2 -0.004373 0.762167 0.078498 11.00000 -1.50000
AFIX 0
C23 1 0.074629 0.805802 0.264986 11.00000 0.02664 0.03224 =
0.02821 0.00080 0.01986 0.00951
AFIX 137
H23A 2 0.114592 0.841094 0.328977 11.00000 -1.50000
H23B 2 0.053782 0.715914 0.270861 11.00000 -1.50000
H23C 2 0.043722 0.897799 0.231420 11.00000 -1.50000
AFIX 0
C31 1 0.202595 0.602758 0.178180 11.00000 0.03002 0.02345 =
0.03124 -0.00024 0.02561 0.00002
AFIX 137
H31A 2 0.221273 0.539096 0.157105 11.00000 -1.50000
H31B 2 0.236731 0.674458 0.231285 11.00000 -1.50000
H31C 2 0.165768 0.669313 0.124771 11.00000 -1.50000
AFIX 0
C32 1 0.123944 0.373692 0.129326 11.00000 0.02320 0.02958 =
0.02065 -0.01216 0.01418 -0.00621
AFIX 137
H32A 2 0.085439 0.439182 0.078105 11.00000 -1.50000
H32B 2 0.110949 0.293954 0.152946 11.00000 -1.50000
H32C 2 0.141085 0.315860 0.104324 11.00000 -1.50000
AFIX 0
HKLF 4
REM pgj_agnes in C2/c
REM wR2 = 0.0320, GooF = S = 1.078, Restrained GooF = 1.078 for all data
REM R1 = 0.0153 for 4383 Fo > 4sig(Fo) and 0.0182 for all 4712 data
REM 145 parameters refined using 0 restraints
END
WGHT 0.0119 6.1868
REM Highest difference peak 1.217, deepest hole -0.873, 1-sigma level 0.104
Q1 1 0.3116 0.6122 0.4702 11.00000 0.05 1.22
Q2 1 0.3381 0.6152 0.4496 11.00000 0.05 1.15
Q3 1 0.3385 0.4724 0.4478 11.00000 0.05 0.94
Q4 1 0.3225 0.4755 0.4927 11.00000 0.05 0.91
Q5 1 0.3596 0.5486 0.4406 11.00000 0.05 0.64
Q6 1 0.4398 0.4410 0.5390 11.00000 0.05 0.56
Q7 1 0.2951 0.5547 0.4873 11.00000 0.05 0.54
Q8 1 0.1487 0.5146 0.2992 11.00000 0.05 0.53
Q9 1 0.1448 0.4567 0.3621 11.00000 0.05 0.49
Q10 1 0.4228 0.3146 0.5874 11.00000 0.05 0.48
;
_shelx_res_checksum 46467
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.32867(2) 0.54617(2) 0.46731(2) 0.01580(3) Uani d 1 . .
Br Br1 0.42769(2) 0.38744(3) 0.55782(2) 0.02257(5) Uani d 1 . .
S S1 0.24093(2) 0.71919(6) 0.38834(3) 0.01798(9) Uani d 1 . .
P P1 0.15993(2) 0.58893(6) 0.27968(3) 0.01231(9) Uani d 1 . .
C C1 0.14221(10) 0.4248(2) 0.32985(14) 0.0173(4) Uani d 1 . .
C C2 0.09309(10) 0.7473(2) 0.20816(14) 0.0177(4) Uani d 1 . .
C C3 0.17765(9) 0.4863(2) 0.21154(13) 0.0153(4) Uani d 1 . .
H H3 0.215861 0.412413 0.258958 0.018 Uiso calc 1 . .
C C11 0.07062(11) 0.3644(3) 0.25725(16) 0.0252(4) Uani d 1 . .
H H11A 0.060425 0.326571 0.199184 0.038 Uiso calc 1 . .
H H11B 0.040780 0.454166 0.240966 0.038 Uiso calc 1 . .
H H11C 0.064838 0.273809 0.285166 0.038 Uiso calc 1 . .
C C12 0.15778(12) 0.4879(3) 0.42027(16) 0.0253(4) Uani d 1 . .
H H12A 0.130189 0.583490 0.403761 0.038 Uiso calc 1 . .
H H12B 0.204491 0.518804 0.468571 0.038 Uiso calc 1 . .
H H12C 0.148574 0.401402 0.445985 0.038 Uiso calc 1 . .
C C13 0.18831(10) 0.2781(2) 0.36103(15) 0.0219(4) Uani d 1 . .
H H13A 0.181703 0.195520 0.391663 0.033 Uiso calc 1 . .
H H13B 0.234354 0.315171 0.406539 0.033 Uiso calc 1 . .
H H13C 0.178197 0.230266 0.304720 0.033 Uiso calc 1 . .
C C21 0.11876(11) 0.8966(3) 0.19185(16) 0.0244(4) Uani d 1 . .
H H21A 0.083550 0.978414 0.153674 0.037 Uiso calc 1 . .
H H21B 0.132552 0.862361 0.157663 0.037 Uiso calc 1 . .
H H21C 0.156551 0.944090 0.253814 0.037 Uiso calc 1 . .
C C22 0.03174(11) 0.6830(3) 0.10901(15) 0.0272(5) Uani d 1 . .
H H22A 0.018189 0.578048 0.116412 0.041 Uiso calc 1 . .
H H22B 0.042329 0.667768 0.068989 0.041 Uiso calc 1 . .
H H22C -0.004373 0.762167 0.078498 0.041 Uiso calc 1 . .
C C23 0.07463(11) 0.8058(3) 0.26499(17) 0.0279(5) Uani d 1 . .
H H23A 0.114592 0.841094 0.328977 0.042 Uiso calc 1 . .
H H23B 0.053782 0.715914 0.270861 0.042 Uiso calc 1 . .
H H23C 0.043722 0.897799 0.231420 0.042 Uiso calc 1 . .
C C31 0.20259(11) 0.6028(3) 0.17818(17) 0.0241(4) Uani d 1 . .
H H31A 0.221273 0.539096 0.157105 0.036 Uiso calc 1 . .
H H31B 0.236731 0.674458 0.231285 0.036 Uiso calc 1 . .
H H31C 0.165768 0.669313 0.124771 0.036 Uiso calc 1 . .
C C32 0.12394(11) 0.3737(3) 0.12933(15) 0.0249(4) Uani d 1 . .
H H32A 0.085439 0.439182 0.078105 0.037 Uiso calc 1 . .
H H32B 0.110949 0.293954 0.152946 0.037 Uiso calc 1 . .
H H32C 0.141085 0.315860 0.104324 0.037 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 0.01264(4) 0.01862(4) 0.01150(4) -0.00495(3) 0.00620(3) -0.00108(3)
Br1 0.01514(9) 0.02561(10) 0.01862(9) -0.00098(7) 0.00792(8) 0.00264(8)
S1 0.0155(2) 0.0156(2) 0.0152(2) -0.00548(17) 0.00713(18) -0.00504(17)
P1 0.0118(2) 0.0117(2) 0.0116(2) -0.00213(16) 0.00715(18) -0.00276(16)
C1 0.0203(9) 0.0166(9) 0.0172(9) -0.0051(7) 0.0135(8) -0.0030(7)
C2 0.0157(9) 0.0179(9) 0.0146(8) 0.0015(7) 0.0082(8) -0.0027(7)
C3 0.0152(8) 0.0146(8) 0.0156(8) -0.0001(7) 0.0101(8) -0.0022(7)
C11 0.0207(10) 0.0295(11) 0.0258(11) -0.0100(9) 0.0158(9) -0.0034(9)
C12 0.0346(12) 0.0252(10) 0.0217(10) -0.0078(9) 0.0212(10) -0.0045(8)
C13 0.0232(10) 0.0170(9) 0.0230(10) -0.0039(8) 0.0145(9) -0.0002(8)
C21 0.0284(11) 0.0152(9) 0.0281(11) 0.0047(8) 0.0183(10) 0.0033(8)
C22 0.0175(10) 0.0258(11) 0.0211(10) 0.0019(8) 0.0060(9) -0.0020(8)
C23 0.0266(11) 0.0322(12) 0.0282(11) 0.0095(9) 0.0199(10) 0.0008(9)
C31 0.0300(11) 0.0234(10) 0.0312(11) 0.0000(9) 0.0256(10) -0.0002(9)
C32 0.0232(10) 0.0296(11) 0.0207(10) -0.0062(9) 0.0142(9) -0.0122(9)
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 Br1 . . 174.382(13) y
P1 S1 Au1 . . 106.84(3) y
C3 P1 C2 . . 113.35(9) y
C3 P1 C1 . . 107.53(9) y
C2 P1 C1 . . 113.42(9) y
C3 P1 S1 . . 108.72(6) y
C2 P1 S1 . . 103.79(6) y
C1 P1 S1 . . 109.91(7) y
C11 C1 C13 . . 108.46(17) ?
C11 C1 C12 . . 109.49(18) ?
C13 C1 C12 . . 106.89(17) ?
C11 C1 P1 . . 112.71(14) ?
C13 C1 P1 . . 109.01(14) ?
C12 C1 P1 . . 110.10(14) ?
C23 C2 C21 . . 107.45(17) ?
C23 C2 C22 . . 110.66(18) ?
C21 C2 C22 . . 107.42(18) ?
C23 C2 P1 . . 109.35(14) ?
C21 C2 P1 . . 109.63(14) ?
C22 C2 P1 . . 112.20(14) ?
C31 C3 C32 . . 110.28(17) ?
C31 C3 P1 . . 113.58(14) ?
C32 C3 P1 . . 117.06(14) ?
C31 C3 H3 . . 104.9 ?
C32 C3 H3 . . 104.9 ?
P1 C3 H3 . . 104.9 ?
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 ?
C2 C23 H23A . . 109.5 ?
C2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C3 C32 H32A . . 109.5 ?
C3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 S1 . 2.2731(5) y
Au1 Br1 . 2.3896(3) y
S1 P1 . 2.0333(7) y
P1 C3 . 1.849(2) ?
P1 C2 . 1.876(2) ?
P1 C1 . 1.881(2) ?
C1 C11 . 1.532(3) ?
C1 C13 . 1.540(3) ?
C1 C12 . 1.541(3) ?
C2 C23 . 1.534(3) ?
C2 C21 . 1.537(3) ?
C2 C22 . 1.539(3) ?
C3 C31 . 1.529(3) ?
C3 C32 . 1.532(3) ?
C3 H3 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13B Au1 . 0.98 2.75 3.633(2) 150.5 yes
C23 H23A S1 . 0.98 2.99 3.515(2) 114.4 yes
C21 H21C S1 . 0.98 2.70 3.216(2) 113.7 yes
C11 H11C Br1 7_556 0.98 3.12 4.019(2) 153.7 yes
C12 H12B S1 7_566 0.98 2.94 3.603(2) 125.5 yes
C12 H12C Br1 7_556 0.98 3.12 4.039(2) 157.5 yes
C31 H31C Br1 4 0.98 3.12 4.073(2) 164.7 yes
C23 H23C Br1 8_465 0.98 3.15 4.072(2) 158.2 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
Au1 S1 P1 C3 . . . . -50.79(7) y
Au1 S1 P1 C2 . . . . -171.73(7) y
Au1 S1 P1 C1 . . . . 66.65(7) y
C3 P1 C1 C11 . . . . -82.85(16) ?
C2 P1 C1 C11 . . . . 43.29(17) ?
S1 P1 C1 C11 . . . . 158.97(13) ?
C3 P1 C1 C13 . . . . 37.63(15) ?
C2 P1 C1 C13 . . . . 163.77(13) ?
S1 P1 C1 C13 . . . . -80.56(13) ?
C3 P1 C1 C12 . . . . 154.58(15) ?
C2 P1 C1 C12 . . . . -79.27(17) ?
S1 P1 C1 C12 . . . . 36.40(16) ?
C3 P1 C2 C23 . . . . 171.29(14) ?
C1 P1 C2 C23 . . . . 48.30(17) ?
S1 P1 C2 C23 . . . . -70.94(15) ?
C3 P1 C2 C21 . . . . -71.15(16) ?
C1 P1 C2 C21 . . . . 165.86(13) ?
S1 P1 C2 C21 . . . . 46.62(14) ?
C3 P1 C2 C22 . . . . 48.12(18) ?
C1 P1 C2 C22 . . . . -74.87(17) ?
S1 P1 C2 C22 . . . . 165.89(14) ?
C2 P1 C3 C31 . . . . 62.01(17) ?
C1 P1 C3 C31 . . . . -171.81(14) ?
S1 P1 C3 C31 . . . . -52.86(15) ?
C2 P1 C3 C32 . . . . -68.36(18) ?
C1 P1 C3 C32 . . . . 57.83(17) ?
S1 P1 C3 C32 . . . . 176.78(14) ?