#------------------------------------------------------------------------------
#$Date: 2024-03-13 05:12:50 +0200 (Wed, 13 Mar 2024) $
#$Revision: 290478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023062.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_2023062
loop_
_publ_author_name
'Upmann, Daniel'
'Bockfeld, Dirk'
'Jones, Peter G.'
'T\^arcoveanu, Eliza'
_publ_section_title
;
Crystal structures of ten phosphane chalcogenide complexes of gold(III)
chloride and bromide
;
_journal_coeditor_code YZ2051
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002032
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Au Br3 (C11 H25 P Se)]'
_chemical_formula_moiety 'C11 H25 Au Br3 P Se'
_chemical_formula_sum 'C11 H25 Au Br3 P Se'
_chemical_formula_weight 703.93
_chemical_name_systematic
;
Tribromido[di-tert-butyl(propan-2-yl)phosphane
selenide-\kS]gold(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
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 77.475(6)
_cell_angle_beta 69.764(6)
_cell_angle_gamma 72.601(6)
_cell_formula_units_Z 2
_cell_length_a 8.6000(5)
_cell_length_b 10.2045(7)
_cell_length_c 11.5987(7)
_cell_measurement_reflns_used 9711
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.7432
_cell_measurement_theta_min 2.5980
_cell_volume 904.02(11)
_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 0.977
_diffrn_measured_fraction_theta_max 0.930
_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 0.0330
_diffrn_reflns_av_unetI/netI 0.0273
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 25566
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.812
_diffrn_reflns_theta_min 2.603
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 16.850
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.37612
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour 'dichroic black / orange'
_exptl_crystal_density_diffrn 2.586
_exptl_crystal_description lath
_exptl_crystal_F_000 648
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.04
_refine_diff_density_max 1.039
_refine_diff_density_min -0.800
_refine_ls_extinction_coef 0.00115(6)
_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 1.049
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 163
_refine_ls_number_reflns 5282
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.049
_refine_ls_R_factor_all 0.0252
_refine_ls_R_factor_gt 0.0196
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+0.1908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0346
_refine_ls_wR_factor_ref 0.0360
_reflns_number_gt 4719
_reflns_number_total 5282
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2051.cif
_cod_data_source_block 15b
_cod_database_code 2023062
_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 0.134
_shelx_estimated_absorpt_t_max 0.552
_shelx_hkl_file
;
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11 4 8 17355.7 1412.51 1
11 4 8 19024.1 1661.83 7
11 4 9 7977.00 1003.69 1
-11 -4 -9 7184.06 970.099 14
-11 -4 -9 6572.77 1006.57 5
11 4 9 6521.48 1049.01 7
-11 -4 -10 30170.0 2147.88 5
11 4 10 27220.6 1866.13 1
-11 -5 1 388.783 406.918 5
11 5 0 7981.79 981.244 16
-11 -5 0 9971.25 1181.57 5
11 5 1 3090.31 706.508 9
11 5 1 1761.90 501.891 16
-11 -5 -1 2407.19 675.781 5
11 5 2 10553.4 1144.87 9
11 5 2 11641.6 1127.43 16
-11 -5 -2 10641.4 1301.09 14
-11 -5 -2 11602.4 1326.80 5
11 5 3 8738.30 1027.62 9
11 5 3 9363.15 1031.31 16
-11 -5 -3 9783.35 1252.42 14
-11 -5 -3 12172.5 1326.71 5
11 5 4 45430.9 2304.42 9
11 5 4 48112.6 2349.10 16
-11 -5 -4 46953.5 2688.15 5
-11 -5 -4 44540.3 2636.56 14
11 5 5 20041.9 1444.68 1
11 5 5 23049.2 1558.63 9
11 5 5 20806.6 1503.88 16
-11 -5 -5 22774.7 1867.17 5
-11 -5 -5 22563.4 1824.28 14
11 5 6 37540.5 2038.31 1
11 5 6 39090.3 2037.19 9
11 5 6 38724.9 2105.69 16
-11 -5 -6 42855.3 2601.41 5
-11 -5 -6 37103.8 2334.42 14
11 5 7 27455.9 1679.95 9
11 5 7 26281.5 1724.86 1
-11 -5 -7 25876.4 2015.01 5
-11 -5 -7 24283.3 1853.60 14
11 5 8 5801.49 780.892 9
11 5 8 4492.30 761.687 1
-11 -5 -8 5024.51 882.858 14
-11 -5 -8 4775.16 902.180 5
-11 -5 -9 20619.1 1795.58 5
-11 -5 -9 21823.3 1686.78 14
11 5 9 19307.6 1525.97 1
-11 -5 -10 1363.13 632.343 5
11 6 -1 7219.63 999.966 16
-11 -6 1 8801.54 1110.08 5
11 6 0 2535.94 616.287 16
-11 -6 0 3070.14 677.942 5
11 6 1 5907.53 877.334 16
-11 -6 -1 5639.20 923.792 5
11 6 2 152.652 407.231 9
11 6 2 126.208 378.366 16
-11 -6 -2-616.533 545.459 5
11 6 3 9149.62 1047.73 9
11 6 3 8337.55 993.244 16
-11 -6 -3 11109.8 1288.56 14
-11 -6 -3 7899.64 1114.47 5
11 6 4 862.135 498.083 9
11 6 4 436.309 421.730 16
-11 -6 -4 1734.24 649.667 14
-11 -6 -4 2349.41 754.277 5
11 6 5 23416.0 1623.33 1
11 6 5 23985.4 1664.62 9
11 6 5 29607.3 1842.96 16
-11 -6 -5 26080.7 2002.93 5
-11 -6 -5 27744.0 2034.61 14
11 6 6 850.291 430.751 1
11 6 6 602.268 448.318 9
11 6 6 285.916 336.295 16
-11 -6 -6-165.477 382.054 14
-11 -6 -6 435.217 565.064 5
11 6 7 66160.0 2900.59 1
11 6 7 65271.1 2773.02 9
11 6 7 62007.9 2813.09 16
-11 -6 -7 64595.7 3300.84 5
-11 -6 -7 60001.4 3052.49 14
11 6 8 6128.55 833.047 9
-11 -6 -8 5850.08 938.353 14
-11 -6 -8 5646.93 1006.16 5
11 6 8 5658.21 825.449 1
11 6 9 23780.4 1587.53 9
11 6 9 29533.4 1908.48 1
-11 -6 -9 26292.2 2054.21 5
-11 -6 -9 23060.7 1780.48 14
-11 -6 -10 14183.3 1375.73 14
-11 -7 0 4332.81 814.040 5
11 7 1 30962.3 2010.19 16
-11 -7 -1 28931.3 2064.01 5
11 7 2 8849.12 1073.43 16
-11 -7 -2 10741.8 1280.42 5
11 7 3 2447.39 629.982 9
11 7 3 3087.29 661.117 16
-11 -7 -3 2488.50 664.690 5
11 7 4 10687.7 1173.08 9
11 7 4 13285.3 1280.87 16
-11 -7 -4 12620.2 1370.30 14
-11 -7 -4 12758.3 1388.88 5
11 7 5 541.508 454.050 9
11 7 5 162.170 331.919 16
-11 -7 -5 1061.08 557.644 14
-11 -7 -5-449.447 602.360 5
11 7 6 21923.9 1609.32 1
11 7 6 18868.1 1497.92 9
11 7 6 22310.3 1643.92 16
-11 -7 -6 19646.4 1726.21 14
-11 -7 -6 16882.5 1643.57 5
11 7 7 3602.10 721.641 1
11 7 7 3862.09 736.852 9
11 7 7 3727.38 687.642 16
-11 -7 -7 2651.20 873.304 5
-11 -7 -7 3638.56 827.898 14
11 7 8 41299.8 2282.26 1
11 7 8 40070.2 2175.02 9
-11 -7 -8 37826.0 2534.06 5
-11 -7 -8 34819.6 2293.83 14
11 7 9 2204.84 571.789 9
-11 -7 -9 3624.68 786.445 14
11 7 10 51989.3 2490.56 9
-11 -7 -10 49563.0 2674.90 14
-11 -8 -1 914.124 423.248 3
-11 -8 -2 21791.1 1531.52 3
11 8 4 30430.8 1989.17 9
11 8 4 32711.5 2055.45 16
11 8 5 1340.90 491.630 9
11 8 5 997.073 434.194 16
11 8 6 8677.82 1083.52 9
11 8 6 7118.63 962.852 16
-11 -8 -6 6848.51 1059.58 14
11 8 7 3831.38 740.031 1
11 8 7 3520.71 741.703 9
-11 -8 -7 4189.85 904.335 14
11 8 8 5896.15 866.561 9
-11 -8 -8 9033.07 1196.02 14
11 8 9 14755.5 1344.48 9
-11 -8 -9 12581.4 1396.55 14
11 8 10 18057.1 1511.21 9
-11 -8 -10 23542.1 1839.07 14
11 8 11 23505.6 1700.90 9
-11 -9 -2 3747.92 702.458 3
-11 -9 -3 8351.13 965.362 3
-11 -9 -4 8561.65 962.624 3
-11 -9 -5 22057.9 1534.48 3
-11 -9 -6 902.307 400.165 3
-11 -10 -6 7379.33 938.361 3
-11 -10 -7 24921.3 1680.58 3
-11 -10 -8 12034.9 1177.19 3
12 2 3 1493.95 555.271 7
12 2 4-10.9720 429.100 7
12 2 8 267.011 371.419 1
12 3 3 2739.10 628.135 9
12 3 3 1808.14 555.424 7
12 3 4-98.5838 440.227 7
12 3 7 3773.76 694.178 1
-12 -3 -7 3848.30 831.246 14
-12 -3 -8 7858.57 1104.87 14
12 4 3 1493.13 562.202 9
12 4 4 4197.52 718.114 9
12 4 5 378.204 349.242 9
12 4 6 729.774 443.532 16
12 4 6-416.562 323.123 1
12 4 7 317.972 339.045 16
-12 -4 -7 105.669 448.082 14
12 4 7 798.479 446.324 1
-12 -4 -8-245.683 443.048 14
12 5 4 5844.75 857.240 9
12 5 4 6873.16 923.038 16
12 5 5 5264.67 794.098 1
12 5 5 5039.66 809.565 9
12 5 5 4380.41 752.517 16
12 5 6 5301.34 800.611 1
12 5 6 4598.99 761.290 9
12 5 6 4775.05 777.683 16
12 5 7 1431.24 481.804 16
12 5 7 1085.07 445.698 1
-12 -5 -8 246.595 416.318 14
-12 -5 -9 2661.47 713.297 14
12 6 5 2599.06 659.884 9
12 6 6 55.4599 334.969 9
12 6 7 10263.0 1105.16 9
12 7 8 5196.11 841.993 9
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 15383
_shelx_res_file
;
TITL Dohle in P-1
shelx.res
created by SHELXL-2019/3 at 11:28:12 on 08-Nov-2023
CELL 0.71073 8.600017 10.204463 11.598715 77.4752 69.7641 72.6012
ZERR 2.00 0.0005 0.0007 0.0007 0.0056 0.0056 0.006
LATT 1
SFAC C H P Se Br Au
UNIT 22.00 50.00 2.00 2.00 6.00 2.00
SIZE 0.2 0.06 0.04
TEMP -173
L.S. 6
FMAP 2
PLAN 10
ACTA 60
CONF 2.3
BOND $H
HTAB C13 AU1
HTAB C21 SE1
HTAB C12 SE1
HTAB C3 BR3
HTAB C12 BR2
EQIV $1 1-x,1-y,1-z
HTAB C13 BR2_$1
EQIV $2 1-x,1-y,-z
RTAB CONT SE1 SE1_$2
WGHT 0.011000 0.190800
EXTI 0.001146
FVAR 2.31360
AU1 6 0.471795 0.355760 0.234062 11.00000 0.01150 0.00826 =
0.01035 -0.00294 -0.00365 -0.00006
BR1 5 0.533461 0.122006 0.345706 11.00000 0.02268 0.01024 =
0.01990 0.00022 -0.01002 -0.00161
BR2 5 0.757425 0.374399 0.208265 11.00000 0.01258 0.01528 =
0.01902 -0.00385 -0.00666 -0.00035
BR3 5 0.198593 0.326360 0.240072 11.00000 0.01498 0.01201 =
0.02826 -0.00519 -0.00777 -0.00277
P1 3 0.212194 0.730400 0.246761 11.00000 0.00863 0.00746 =
0.00883 -0.00155 -0.00298 -0.00092
SE1 4 0.422952 0.590944 0.121661 11.00000 0.01263 0.00941 =
0.00860 -0.00236 -0.00190 0.00004
C1 1 0.252928 0.710343 0.399782 11.00000 0.01092 0.01048 =
0.01029 -0.00392 -0.00379 -0.00039
C2 1 0.220615 0.904261 0.153271 11.00000 0.01333 0.01043 =
0.01293 -0.00146 -0.00458 -0.00284
C3 1 0.008557 0.685375 0.274208 11.00000 0.01328 0.00884 =
0.01590 -0.00093 -0.00704 -0.00279
AFIX 13
H3 2 0.028316 0.585158 0.308624 11.00000 -1.20000
AFIX 0
C11 1 0.148158 0.836048 0.470887 11.00000 0.01792 0.01224 =
0.01218 -0.00466 -0.00442 -0.00025
AFIX 137
H11A 2 0.185931 0.919044 0.424127 11.00000 -1.50000
H11B 2 0.165555 0.818824 0.552543 11.00000 -1.50000
H11C 2 0.026587 0.849945 0.481054 11.00000 -1.50000
AFIX 0
C12 1 0.442747 0.693949 0.382631 11.00000 0.01168 0.02020 =
0.01356 -0.00555 -0.00800 0.00062
AFIX 137
H12A 2 0.511328 0.612298 0.340854 11.00000 -1.50000
H12B 2 0.459941 0.682562 0.463805 11.00000 -1.50000
H12C 2 0.478089 0.776527 0.332290 11.00000 -1.50000
AFIX 0
C13 1 0.202918 0.577930 0.476691 11.00000 0.01760 0.01108 =
0.01090 -0.00086 -0.00622 0.00082
AFIX 137
H13A 2 0.234962 0.558998 0.553047 11.00000 -1.50000
H13B 2 0.262708 0.499890 0.428497 11.00000 -1.50000
H13C 2 0.079221 0.590537 0.497531 11.00000 -1.50000
AFIX 0
C21 1 0.250947 0.895612 0.015469 11.00000 0.01960 0.01308 =
0.01117 0.00044 -0.00432 -0.00325
AFIX 137
H21A 2 0.365047 0.836963 -0.018616 11.00000 -1.50000
H21B 2 0.242429 0.988685 -0.030855 11.00000 -1.50000
H21C 2 0.164595 0.855704 0.008515 11.00000 -1.50000
AFIX 0
C22 1 0.051246 1.011276 0.200282 11.00000 0.01582 0.01144 =
0.01836 -0.00228 -0.00486 -0.00029
AFIX 137
H22A 2 0.060599 1.102954 0.154970 11.00000 -1.50000
H22B 2 0.026812 1.013658 0.288936 11.00000 -1.50000
H22C 2 -0.041513 0.985354 0.186872 11.00000 -1.50000
AFIX 0
C23 1 0.368744 0.952710 0.160400 11.00000 0.01795 0.01260 =
0.01573 -0.00101 -0.00407 -0.00643
AFIX 137
H23A 2 0.376770 1.040134 0.106096 11.00000 -1.50000
H23B 2 0.475735 0.882506 0.133773 11.00000 -1.50000
H23C 2 0.348598 0.966518 0.245897 11.00000 -1.50000
AFIX 0
C31 1 -0.034699 0.693043 0.154645 11.00000 0.01734 0.01939 =
0.02176 -0.00046 -0.01165 -0.00521
AFIX 137
H31A 2 -0.073019 0.790210 0.122437 11.00000 -1.50000
H31B 2 -0.125850 0.645820 0.172381 11.00000 -1.50000
H31C 2 0.067180 0.647990 0.092845 11.00000 -1.50000
AFIX 0
C32 1 -0.147761 0.758597 0.371672 11.00000 0.00978 0.01771 =
0.02271 0.00017 -0.00290 -0.00273
AFIX 137
H32A 2 -0.246013 0.722341 0.382432 11.00000 -1.50000
H32B 2 -0.174112 0.858328 0.344102 11.00000 -1.50000
H32C 2 -0.122923 0.741852 0.450686 11.00000 -1.50000
AFIX 0
HKLF 4
REM Dohle in P-1
REM wR2 = 0.0360, GooF = S = 1.049, Restrained GooF = 1.049 for all data
REM R1 = 0.0196 for 4719 Fo > 4sig(Fo) and 0.0252 for all 5282 data
REM 163 parameters refined using 0 restraints
END
WGHT 0.0109 0.1906
REM Highest difference peak 1.039, deepest hole -0.800, 1-sigma level 0.138
Q1 1 0.4187 0.4187 0.2736 11.00000 0.05 1.04
Q2 1 0.3779 0.3551 0.2283 11.00000 0.05 0.82
Q3 1 0.5814 0.3662 0.2312 11.00000 0.05 0.79
Q4 1 0.5072 0.4480 0.1925 11.00000 0.05 0.68
Q5 1 0.5253 0.3002 0.1918 11.00000 0.05 0.67
Q6 1 0.5873 0.2809 0.1822 11.00000 0.05 0.66
Q7 1 0.2269 0.3293 0.1788 11.00000 0.05 0.66
Q8 1 0.2953 0.3284 0.2374 11.00000 0.05 0.64
Q9 1 0.3930 0.3473 0.3426 11.00000 0.05 0.63
Q10 1 0.5246 0.6084 0.1113 11.00000 0.05 0.63
;
_shelx_res_checksum 92648
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.47180(2) 0.35576(2) 0.23406(2) 0.01020(3) Uani d 1 . .
Br Br1 0.53346(3) 0.12201(3) 0.34571(2) 0.01753(6) Uani d 1 . .
Br Br2 0.75742(3) 0.37440(3) 0.20826(2) 0.01554(6) Uani d 1 . .
Br Br3 0.19859(3) 0.32636(3) 0.24007(3) 0.01777(6) Uani d 1 . .
P P1 0.21219(8) 0.73040(7) 0.24676(6) 0.00837(12) Uani d 1 . .
Se Se1 0.42295(3) 0.59094(3) 0.12166(2) 0.01100(5) Uani d 1 . .
C C1 0.2529(3) 0.7103(3) 0.3998(2) 0.0105(5) Uani d 1 . .
C C2 0.2206(3) 0.9043(3) 0.1533(2) 0.0121(5) Uani d 1 . .
C C3 0.0086(3) 0.6854(3) 0.2742(2) 0.0120(5) Uani d 1 . .
H H3 0.028316 0.585158 0.308624 0.014 Uiso calc 1 . .
C C11 0.1482(3) 0.8360(3) 0.4709(2) 0.0144(5) Uani d 1 . .
H H11A 0.185931 0.919044 0.424127 0.022 Uiso calc 1 . .
H H11B 0.165555 0.818824 0.552543 0.022 Uiso calc 1 . .
H H11C 0.026587 0.849945 0.481054 0.022 Uiso calc 1 . .
C C12 0.4427(3) 0.6939(3) 0.3826(2) 0.0145(5) Uani d 1 . .
H H12A 0.511328 0.612298 0.340854 0.022 Uiso calc 1 . .
H H12B 0.459941 0.682562 0.463805 0.022 Uiso calc 1 . .
H H12C 0.478089 0.776527 0.332290 0.022 Uiso calc 1 . .
C C13 0.2029(3) 0.5779(3) 0.4767(2) 0.0138(5) Uani d 1 . .
H H13A 0.234962 0.558998 0.553047 0.021 Uiso calc 1 . .
H H13B 0.262708 0.499890 0.428497 0.021 Uiso calc 1 . .
H H13C 0.079221 0.590537 0.497531 0.021 Uiso calc 1 . .
C C21 0.2509(3) 0.8956(3) 0.0155(2) 0.0152(5) Uani d 1 . .
H H21A 0.365047 0.836963 -0.018616 0.023 Uiso calc 1 . .
H H21B 0.242429 0.988685 -0.030855 0.023 Uiso calc 1 . .
H H21C 0.164595 0.855704 0.008515 0.023 Uiso calc 1 . .
C C22 0.0512(3) 1.0113(3) 0.2003(2) 0.0159(5) Uani d 1 . .
H H22A 0.060599 1.102954 0.154970 0.024 Uiso calc 1 . .
H H22B 0.026812 1.013658 0.288936 0.024 Uiso calc 1 . .
H H22C -0.041513 0.985354 0.186872 0.024 Uiso calc 1 . .
C C23 0.3687(3) 0.9527(3) 0.1604(2) 0.0152(5) Uani d 1 . .
H H23A 0.376770 1.040134 0.106096 0.023 Uiso calc 1 . .
H H23B 0.475735 0.882506 0.133773 0.023 Uiso calc 1 . .
H H23C 0.348598 0.966518 0.245897 0.023 Uiso calc 1 . .
C C31 -0.0347(3) 0.6930(3) 0.1546(2) 0.0181(6) Uani d 1 . .
H H31A -0.073019 0.790210 0.122437 0.027 Uiso calc 1 . .
H H31B -0.125850 0.645820 0.172381 0.027 Uiso calc 1 . .
H H31C 0.067180 0.647990 0.092845 0.027 Uiso calc 1 . .
C C32 -0.1478(3) 0.7586(3) 0.3717(2) 0.0179(6) Uani d 1 . .
H H32A -0.246013 0.722341 0.382432 0.027 Uiso calc 1 . .
H H32B -0.174112 0.858328 0.344102 0.027 Uiso calc 1 . .
H H32C -0.122923 0.741852 0.450686 0.027 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 0.01150(5) 0.00826(5) 0.01035(5) -0.00006(4) -0.00365(3) -0.00294(3)
Br1 0.02268(13) 0.01024(13) 0.01990(14) -0.00161(11) -0.01002(11) 0.00022(10)
Br2 0.01258(12) 0.01528(13) 0.01902(13) -0.00035(10) -0.00666(10) -0.00385(11)
Br3 0.01498(12) 0.01201(13) 0.02826(15) -0.00277(10) -0.00777(11) -0.00519(11)
P1 0.0086(3) 0.0075(3) 0.0088(3) -0.0009(2) -0.0030(2) -0.0015(2)
Se1 0.01263(12) 0.00941(12) 0.00860(11) 0.00004(10) -0.00190(9) -0.00236(9)
C1 0.0109(11) 0.0105(12) 0.0103(12) -0.0004(10) -0.0038(9) -0.0039(10)
C2 0.0133(12) 0.0104(12) 0.0129(12) -0.0028(10) -0.0046(10) -0.0015(10)
C3 0.0133(12) 0.0088(12) 0.0159(13) -0.0028(10) -0.0070(10) -0.0009(10)
C11 0.0179(13) 0.0122(13) 0.0122(12) -0.0002(10) -0.0044(10) -0.0047(10)
C12 0.0117(12) 0.0202(14) 0.0136(13) 0.0006(11) -0.0080(10) -0.0056(11)
C13 0.0176(13) 0.0111(13) 0.0109(12) 0.0008(10) -0.0062(10) -0.0009(10)
C21 0.0196(13) 0.0131(13) 0.0112(12) -0.0032(11) -0.0043(10) 0.0004(10)
C22 0.0158(12) 0.0114(13) 0.0184(13) -0.0003(10) -0.0049(10) -0.0023(11)
C23 0.0180(13) 0.0126(13) 0.0157(13) -0.0064(11) -0.0041(10) -0.0010(10)
C31 0.0173(13) 0.0194(15) 0.0218(14) -0.0052(11) -0.0116(11) -0.0005(12)
C32 0.0098(12) 0.0177(14) 0.0227(14) -0.0027(11) -0.0029(10) 0.0002(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'
Se Se -0.0929 2.2259 '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
Br2 Au1 Br3 . . 174.078(10) y
Br2 Au1 Br1 . . 90.066(11) y
Br3 Au1 Br1 . . 89.729(12) y
Br2 Au1 Se1 . . 87.317(11) y
Br3 Au1 Se1 . . 92.892(11) y
Br1 Au1 Se1 . . 177.377(9) y
C3 P1 C2 . . 112.60(11) y
C3 P1 C1 . . 108.84(11) y
C2 P1 C1 . . 114.02(11) y
C3 P1 Se1 . . 109.35(9) y
C2 P1 Se1 . . 101.46(8) y
C1 P1 Se1 . . 110.34(8) y
P1 Se1 Au1 . . 108.81(2) y
C12 C1 C13 . . 108.1(2) ?
C12 C1 C11 . . 108.1(2) ?
C13 C1 C11 . . 109.8(2) ?
C12 C1 P1 . . 111.46(16) ?
C13 C1 P1 . . 107.66(17) ?
C11 C1 P1 . . 111.76(17) ?
C23 C2 C22 . . 109.7(2) ?
C23 C2 C21 . . 107.4(2) ?
C22 C2 C21 . . 108.6(2) ?
C23 C2 P1 . . 110.52(17) ?
C22 C2 P1 . . 110.37(17) ?
C21 C2 P1 . . 110.18(18) ?
C32 C3 C31 . . 110.6(2) ?
C32 C3 P1 . . 116.61(18) ?
C31 C3 P1 . . 113.40(17) ?
C32 C3 H3 . . 105.0 ?
C31 C3 H3 . . 105.0 ?
P1 C3 H3 . . 105.0 ?
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 Br2 . 2.4302(3) y
Au1 Br3 . 2.4320(3) y
Au1 Br1 . 2.4549(3) y
Au1 Se1 . 2.4606(3) y
P1 C3 . 1.847(2) y
P1 C2 . 1.875(3) y
P1 C1 . 1.883(3) y
P1 Se1 . 2.2247(7) y
C1 C12 . 1.536(3) ?
C1 C13 . 1.538(3) ?
C1 C11 . 1.546(3) ?
C2 C23 . 1.530(3) ?
C2 C22 . 1.539(3) ?
C2 C21 . 1.546(3) ?
C3 C32 . 1.536(3) ?
C3 C31 . 1.536(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 2.74 3.679(3) 159.6 yes
C21 H21A Se1 . 0.98 2.69 3.197(3) 112.5 yes
C12 H12A Se1 . 0.98 2.96 3.484(3) 114.6 yes
C3 H3 Br3 . 1.00 2.75 3.585(3) 141.6 yes
C12 H12A Br2 . 0.98 3.01 3.980(3) 173.3 yes
C13 H13A Br2 2_666 0.98 3.02 3.929(3) 155.5 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 . . . . -69.41(9) y
C2 P1 Se1 Au1 . . . . 171.47(8) y
C1 P1 Se1 Au1 . . . . 50.27(9) y
Br2 Au1 Se1 P1 . . . . -117.58(2) y
Br3 Au1 Se1 P1 . . . . 68.34(2) y
C3 P1 C1 C12 . . . . 159.36(17) ?
C2 P1 C1 C12 . . . . -74.0(2) ?
Se1 P1 C1 C12 . . . . 39.38(19) ?
C3 P1 C1 C13 . . . . 41.02(19) ?
C2 P1 C1 C13 . . . . 167.64(15) ?
Se1 P1 C1 C13 . . . . -78.96(16) ?
C3 P1 C1 C11 . . . . -79.61(19) ?
C2 P1 C1 C11 . . . . 47.0(2) ?
Se1 P1 C1 C11 . . . . 160.40(15) ?
C3 P1 C2 C23 . . . . 165.79(17) ?
C1 P1 C2 C23 . . . . 41.2(2) ?
Se1 P1 C2 C23 . . . . -77.43(17) ?
C3 P1 C2 C22 . . . . 44.3(2) ?
C1 P1 C2 C22 . . . . -80.3(2) ?
Se1 P1 C2 C22 . . . . 161.06(16) ?
C3 P1 C2 C21 . . . . -75.64(19) ?
C1 P1 C2 C21 . . . . 159.73(16) ?
Se1 P1 C2 C21 . . . . 41.14(17) ?
C2 P1 C3 C32 . . . . -75.6(2) ?
C1 P1 C3 C32 . . . . 51.9(2) ?
Se1 P1 C3 C32 . . . . 172.46(16) ?
C2 P1 C3 C31 . . . . 54.6(2) ?
C1 P1 C3 C31 . . . . -177.92(18) ?
Se1 P1 C3 C31 . . . . -57.3(2) ?