#------------------------------------------------------------------------------
#$Date: 2024-05-06 06:23:16 +0200 (Mon, 06 May 2024) $
#$Revision: 291733 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023058.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_2023058
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 Cl3 (C11 H25 P Se)], C D Cl3'
_chemical_formula_moiety 'C11 H25 Au Cl3 P Se, C D Cl3'
_chemical_formula_sum 'C12 H25 Au Cl6 D P Se'
_chemical_formula_weight 690.93
_chemical_name_systematic
;
Trichlorido[di-tert-butyl(propan-2-yl)phosphane
selenide-\kS]gold(III) chloroform-d monosolvate
;
_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 74.398(2)
_cell_angle_beta 78.121(2)
_cell_angle_gamma 73.257(2)
_cell_formula_units_Z 2
_cell_length_a 8.5343(2)
_cell_length_b 9.7185(3)
_cell_length_c 14.0759(4)
_cell_measurement_reflns_used 34566
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.7647
_cell_measurement_theta_min 2.2408
_cell_volume 1066.30(5)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.35.11 (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Bruker XP, 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 0.984
_diffrn_measured_fraction_theta_max 0.938
_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 0.0402
_diffrn_reflns_av_unetI/netI 0.0178
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 76069
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 30.833
_diffrn_reflns_theta_min 2.245
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 9.424
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.15130
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 2.152
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description tablet
_exptl_crystal_F_000 656
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.08
_refine_diff_density_max 1.880
_refine_diff_density_min -1.304
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.097
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 235
_refine_ls_number_reflns 6287
_refine_ls_number_restraints 39
_refine_ls_restrained_S_all 1.099
_refine_ls_R_factor_all 0.0222
_refine_ls_R_factor_gt 0.0206
_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^)+(0.0179P)^2^+2.4716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0470
_refine_ls_wR_factor_ref 0.0476
_reflns_number_gt 6060
_reflns_number_total 6287
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2051.cif
_cod_data_source_block 15aa
_cod_depositor_comments
'Adding full bibliography for 2023050--2023062.cif.'
_cod_original_cell_volume 1066.31(5)
_cod_database_code 2023058
_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 0.117
_shelx_estimated_absorpt_t_max 0.519
_shelx_hkl_file
;
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11 2 -2 52356.9 2753.04 26
11 2 -2 54739.1 2887.35 2
11 2 -1 18225.3 1600.40 9
11 2 -1 16611.4 2356.28 17
11 2 -1 17023.8 1573.08 26
11 2 -1 18854.3 1623.31 2
11 2 0 39581.9 2431.08 26
11 2 0 39470.9 2299.90 2
11 2 0 38406.7 3479.17 17
11 2 0 37474.6 2333.48 9
11 2 1 52173.7 2824.22 26
11 2 1 56370.7 4135.52 17
11 2 1 57614.7 2929.91 9
11 2 2 15362.7 2141.09 17
11 2 2 13336.7 1442.55 9
11 2 2 14251.8 1494.97 26
11 2 3 43872.6 2618.51 26
11 2 3 47639.6 3653.40 17
11 2 3 48412.1 2720.37 9
11 2 4 5953.68 990.870 9
11 2 4 5383.95 937.209 26
11 2 5 21255.2 1857.23 26
11 2 5 24181.1 1943.30 9
11 2 6 29824.0 2201.85 26
11 2 6 34394.1 2355.59 9
11 2 7 7201.70 1111.40 9
11 2 7 6148.65 1051.99 26
11 2 8 74372.2 3305.28 18
11 2 9 5241.04 998.227 18
11 2 10 66622.9 3328.03 18
11 3 -3 39029.4 2523.56 2
11 3 -2 179.194 419.920 9
11 3 -2 597.270 515.418 26
11 3 -2 1229.88 657.860 2
11 3 -1 53046.8 2730.76 9
11 3 -1 51849.4 2739.34 26
11 3 -1 52601.3 2781.61 2
11 3 -1 52072.3 4220.13 17
11 3 0 14869.6 1459.09 9
11 3 0 16047.8 2366.07 17
11 3 0 13540.7 1410.35 26
11 3 0 12650.6 1311.12 2
11 3 1 7420.17 1578.25 17
11 3 1 7507.15 1073.22 9
11 3 1 8313.88 1126.24 26
11 3 2 16315.8 1510.06 9
11 3 2 14561.0 2138.11 17
11 3 2 14558.8 1462.98 26
11 3 3 839.499 932.211 17
11 3 3-425.245 638.535 9
11 3 3-203.152 470.101 26
11 3 4 10382.8 1792.31 17
11 3 4 11090.3 1288.57 9
11 3 4 10754.1 1290.36 26
11 3 5 15762.3 1567.26 26
11 3 5 15759.0 1559.03 9
11 3 6 7207.84 1100.46 9
11 3 6 9954.99 1285.14 26
11 3 7 57683.1 3064.57 26
11 3 7 62322.7 3146.38 9
11 3 8 1705.61 700.156 9
11 3 8 2070.19 798.909 26
11 3 8 2240.57 614.024 18
11 3 9 64352.0 3121.88 18
11 3 10 7659.92 1160.53 18
11 4 -3 3180.73 860.214 2
11 4 -2 32291.3 2087.77 9
11 4 -2 31766.7 2124.41 26
11 4 -2 32530.4 2205.34 2
11 4 -1 15079.3 1454.31 9
11 4 -1 17514.0 1583.92 26
11 4 -1 16284.7 1525.00 2
11 4 0 5304.92 1412.46 17
11 4 0 6178.83 983.072 9
11 4 0 5492.95 917.816 26
11 4 0 6566.78 958.913 2
11 4 1 26061.1 1898.41 9
11 4 1 22987.2 1793.04 26
11 4 1 25484.3 2849.06 17
11 4 2 1230.83 837.780 17
11 4 2 2105.56 691.797 9
11 4 2 1183.24 548.505 26
11 4 3 49060.2 2664.25 9
11 4 3 50040.8 2716.19 26
11 4 3 47081.5 3829.84 17
11 4 4 29035.7 2050.12 9
11 4 4 29474.1 2125.54 26
11 4 4 28950.9 3072.45 17
11 4 5 38136.8 2404.19 9
11 4 5 38102.5 2434.57 26
11 4 6 76699.0 3475.88 9
11 4 6 76825.3 3510.01 26
11 4 7 4866.38 943.428 9
11 4 7 5325.63 982.080 26
11 4 8 56718.0 2989.85 9
11 4 8 51301.3 2888.36 26
11 4 8 55132.4 2721.59 18
11 4 9 4170.36 821.406 18
11 4 10 13892.4 1419.18 18
11 4 11 20156.7 1747.80 18
11 5 -2 865.576 591.485 9
11 5 -2 649.649 475.097 26
11 5 -2 348.453 492.452 2
11 5 -1 14331.3 1415.94 9
11 5 -1 14906.4 1492.20 26
11 5 -1 16096.8 1512.61 2
11 5 0 13530.5 2092.94 17
11 5 0 12567.9 1343.98 9
11 5 0 11793.2 1367.63 26
11 5 0 13471.9 1345.26 2
11 5 1 1972.08 1036.76 17
11 5 1 1393.22 528.513 9
11 5 1 2431.59 702.690 26
11 5 2 42377.1 2470.51 9
11 5 2 40916.5 2463.73 26
11 5 2 47498.5 3949.67 17
11 5 3 12503.7 2099.51 17
11 5 3 11195.9 1311.27 9
11 5 3 13686.6 1439.44 26
11 5 4 54559.2 2832.75 9
11 5 4 57354.0 2942.78 26
11 5 4 61197.8 4422.41 17
11 5 5 34031.3 2252.19 9
11 5 5 35194.7 2312.19 26
11 5 6 27293.4 2007.65 9
11 5 6 22171.1 1845.17 26
11 5 7 64004.8 3120.89 9
11 5 7 59513.4 3063.95 26
11 5 8 670.214 499.876 9
11 5 8-137.323 518.028 26
11 5 8 401.302 451.256 18
11 5 9 25084.5 1842.29 18
11 5 10 18410.6 1630.42 18
11 5 11 4295.68 825.570 18
11 6 -2 2262.84 707.663 9
11 6 -2 1637.73 615.825 26
11 6 -2 2578.69 737.758 2
11 6 -1 16137.1 1584.69 9
11 6 -1 15341.4 1547.61 26
11 6 -1 14041.9 1477.77 2
11 6 0 2130.89 733.952 9
11 6 0 1450.78 608.560 26
11 6 0 1105.09 561.883 2
11 6 1 63316.7 3082.17 9
11 6 1 56127.8 2958.21 26
11 6 2 2814.76 1258.49 17
11 6 2 2735.86 815.981 9
11 6 2 2416.65 786.717 26
11 6 3 75486.3 3403.87 9
11 6 3 73225.8 3395.18 26
11 6 3 80027.0 4987.86 17
11 6 4 19121.5 1681.86 9
11 6 4 22860.4 2701.36 17
11 6 4 21467.1 1802.21 26
11 6 5 12404.0 1374.86 9
11 6 5 14947.6 1528.02 26
11 6 6 24224.9 1904.87 9
11 6 6 21925.7 1842.35 26
11 6 7 491.866 472.590 9
11 6 7 1260.81 573.802 26
11 6 8 8566.47 1071.40 18
11 6 9 12002.4 1293.86 18
11 6 10 5926.62 952.391 18
11 6 11 59552.2 3058.02 18
11 7 -2 26264.9 2124.51 26
11 7 -1 15109.1 1562.06 9
11 7 -1 17568.8 1689.06 26
11 7 -1 17074.0 1678.94 2
11 7 0 55264.4 2962.54 9
11 7 0 55651.8 3046.02 26
11 7 0 55140.0 2944.96 2
11 7 1 1622.11 734.230 9
11 7 1 874.934 602.698 26
11 7 2 60850.8 3103.99 9
11 7 2 62214.8 3196.85 26
11 7 3 9650.76 1258.83 9
11 7 3 10571.9 1307.42 26
11 7 4 23471.2 1885.17 9
11 7 4 24543.8 1954.07 26
11 7 5 21772.3 1822.15 9
11 7 5 21536.3 1829.51 26
11 7 9 38613.3 2392.97 18
11 7 10 35791.0 2328.18 18
11 8 9 19975.8 1734.38 18
11 8 10 21851.0 1861.36 18
;
_shelx_hkl_checksum 73408
_shelx_res_file
;
TITL Nils in P-1
shelx.res
created by SHELXL-2019/3 at 15:04:11 on 06-Nov-2023
CELL 0.71073 8.534328 9.718549 14.075921 74.3980 78.1212 73.2565
ZERR 2.00 0.0002 0.0003 0.0004 0.002 0.002 0.002
LATT 1
SFAC C H P Cl Se Au D
UNIT 24 50 2 12 2 2 2
L.S. 6
FMAP 2
PLAN 10
TEMP -173
SIZE 0.4 0.25 0.08
ACTA 60
CONF 2.5
BOND $H
HTAB C99 Cl2
HTAB C99' CL2
HTAB C13 AU1
HTAB C21 SE1
HTAB C3 CL3
EQIV $1 -x,1-y,1-z
HTAB C13 CL2_$1
EQIV $2 -x,2-y,1-z
RTAB CONT CL1 CL1_$2
WGHT 0.017900 2.471600
FVAR 3.65234 0.52521
AU1 6 0.190089 0.764546 0.295879 11.00000 0.01412 0.00834 =
0.01369 -0.00097 -0.00226 -0.00048
SE1 5 0.310241 0.581781 0.193737 11.00000 0.01999 0.01043 =
0.01201 -0.00108 -0.00387 0.00044
CL1 4 0.067152 0.944925 0.385944 11.00000 0.02160 0.01517 =
0.02504 -0.00897 0.00037 -0.00122
CL2 4 -0.065810 0.757596 0.274131 11.00000 0.01541 0.01725 =
0.02224 -0.00248 -0.00593 -0.00028
CL3 4 0.444106 0.780575 0.312904 11.00000 0.01735 0.01392 =
0.03327 -0.00746 -0.00376 -0.00341
P1 3 0.436312 0.375351 0.291023 11.00000 0.00931 0.00856 =
0.01158 -0.00218 -0.00143 -0.00153
C1 1 0.296338 0.325692 0.409644 11.00000 0.01003 0.01027 =
0.01332 -0.00021 -0.00083 -0.00100
C2 1 0.487616 0.241302 0.208525 11.00000 0.01714 0.01178 =
0.01534 -0.00548 -0.00153 -0.00309
C3 1 0.621198 0.405488 0.322725 11.00000 0.01142 0.01513 =
0.02014 -0.00696 -0.00159 -0.00481
AFIX 13
H3 2 0.579371 0.492572 0.354051 11.00000 -1.20000
AFIX 0
C11 1 0.353906 0.162331 0.461907 11.00000 0.01595 0.01175 =
0.01799 0.00145 -0.00265 -0.00224
AFIX 137
H11A 2 0.280779 0.141114 0.524606 11.00000 -1.50000
H11B 2 0.467264 0.142210 0.475766 11.00000 -1.50000
H11C 2 0.350289 0.099770 0.418588 11.00000 -1.50000
AFIX 0
C12 1 0.117642 0.354363 0.390230 11.00000 0.00956 0.01852 =
0.02188 -0.00086 -0.00210 -0.00371
AFIX 137
H12A 2 0.047017 0.330491 0.453586 11.00000 -1.50000
H12B 2 0.114078 0.292454 0.346449 11.00000 -1.50000
H12C 2 0.077929 0.458417 0.358281 11.00000 -1.50000
AFIX 0
C13 1 0.296767 0.423672 0.479071 11.00000 0.01585 0.01527 =
0.01327 -0.00394 -0.00050 -0.00114
AFIX 137
H13A 2 0.258643 0.527574 0.446277 11.00000 -1.50000
H13B 2 0.409134 0.405259 0.494072 11.00000 -1.50000
H13C 2 0.222798 0.400609 0.541098 11.00000 -1.50000
AFIX 0
C21 1 0.549097 0.314749 0.100646 11.00000 0.03253 0.02193 =
0.01326 -0.00734 0.00263 -0.00512
AFIX 137
H21A 2 0.587049 0.240826 0.059935 11.00000 -1.50000
H21B 2 0.640676 0.356461 0.100995 11.00000 -1.50000
H21C 2 0.458495 0.393467 0.072699 11.00000 -1.50000
AFIX 0
C22 1 0.624998 0.106732 0.246715 11.00000 0.01894 0.01496 =
0.02465 -0.00961 -0.00359 0.00150
AFIX 137
H22A 2 0.590896 0.063570 0.316669 11.00000 -1.50000
H22B 2 0.726761 0.137778 0.240897 11.00000 -1.50000
H22C 2 0.644756 0.033218 0.206881 11.00000 -1.50000
AFIX 0
C23 1 0.334457 0.191145 0.205352 11.00000 0.02383 0.01787 =
0.02269 -0.00704 -0.00821 -0.00581
AFIX 137
H23A 2 0.361551 0.127902 0.157554 11.00000 -1.50000
H23B 2 0.245281 0.277625 0.184829 11.00000 -1.50000
H23C 2 0.298648 0.135850 0.271644 11.00000 -1.50000
AFIX 0
C31 1 0.742289 0.452125 0.230964 11.00000 0.01911 0.02776 =
0.02739 -0.00766 0.00431 -0.01395
AFIX 137
H31A 2 0.816732 0.497748 0.249454 11.00000 -1.50000
H31B 2 0.680530 0.523186 0.179360 11.00000 -1.50000
H31C 2 0.807063 0.365276 0.205380 11.00000 -1.50000
AFIX 0
C32 1 0.713406 0.281559 0.400659 11.00000 0.01109 0.02038 =
0.02724 -0.00836 -0.00779 0.00088
AFIX 137
H32A 2 0.756384 0.191589 0.374977 11.00000 -1.50000
H32B 2 0.637176 0.262735 0.462303 11.00000 -1.50000
H32C 2 0.805331 0.311493 0.414288 11.00000 -1.50000
AFIX 0
SIMU C99 > CL6' 0.02 0.04 0.9
SADI C99 CL4 C99 CL5 C99 CL6
SADI CL4 CL5 CL4 CL6 CL5 CL6
SAME C99' CL4' CL5' CL6'
PART 1 21
C99 1 -0.109682 0.816381 0.017747 21.00000 0.03294 0.03712 =
0.01740 -0.00243 -0.00349 -0.01836
AFIX 13
D99 7 -0.055137 0.830295 0.069726 21.00000 -1.20000
AFIX 0
CL4 4 -0.323666 0.854249 0.057295 21.00000 0.04436 0.04017 =
0.03136 -0.01942 -0.00134 -0.00523
CL5 4 -0.062501 0.939316 -0.094473 21.00000 0.06571 0.05265 =
0.02100 0.01067 -0.01268 -0.04126
CL6 4 -0.030833 0.634189 0.004841 21.00000 0.03574 0.04179 =
0.03359 -0.00261 0.00727 -0.00035
PART 2
C99' 1 -0.163510 0.863387 0.031941 -21.00000 0.04437 0.02410 =
0.01595 -0.00550 -0.00214 -0.00200
AFIX 13
D99' 7 -0.126484 0.882844 0.088950 -21.00000 -1.20000
AFIX 0
CL4' 4 -0.351758 0.827217 0.070292 -21.00000 0.04008 0.05755 =
0.04097 -0.00843 -0.00559 -0.00496
CL5' 4 -0.190233 1.024777 -0.061913 -21.00000 0.14139 0.03710 =
0.04604 0.01417 -0.05589 -0.03629
CL6' 4 -0.018874 0.717612 -0.007331 -21.00000 0.04309 0.05684 =
0.07512 -0.04288 -0.00531 0.00983
HKLF 4
REM Nils in P-1
REM wR2 = 0.0476, GooF = S = 1.097, Restrained GooF = 1.099 for all data
REM R1 = 0.0206 for 6060 Fo > 4sig(Fo) and 0.0222 for all 6287 data
REM 235 parameters refined using 39 restraints
END
WGHT 0.0180 2.4706
REM Highest difference peak 1.880, deepest hole -1.304, 1-sigma level 0.124
Q1 1 0.1627 0.8416 0.2889 11.00000 0.05 1.88
Q2 1 0.1092 0.7611 0.2986 11.00000 0.05 1.30
Q3 1 0.2261 0.6861 0.3036 11.00000 0.05 1.29
Q4 1 0.2308 0.7628 0.2469 11.00000 0.05 1.24
Q5 1 -0.2681 0.9964 -0.0292 11.00000 0.05 1.14
Q6 1 0.2836 0.7651 0.2820 11.00000 0.05 1.14
Q7 1 0.2196 0.5772 0.1956 11.00000 0.05 0.84
Q8 1 -0.1337 0.9798 -0.0820 11.00000 0.05 0.72
Q9 1 0.4801 0.7946 0.2610 11.00000 0.05 0.71
Q10 1 0.2924 0.6655 0.1933 11.00000 0.05 0.69
;
_shelx_res_checksum 33038
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 0.19009(2) 0.76455(2) 0.29588(2) 0.01280(3) Uani d 1 . .
Se Se1 0.31024(3) 0.58178(3) 0.19374(2) 0.01509(5) Uani d 1 . .
Cl Cl1 0.06715(8) 0.94493(7) 0.38594(5) 0.02097(13) Uani d 1 . .
Cl Cl2 -0.06581(8) 0.75760(7) 0.27413(5) 0.01900(12) Uani d 1 . .
Cl Cl3 0.44411(8) 0.78057(7) 0.31290(5) 0.02113(13) Uani d 1 . .
P P1 0.43631(7) 0.37535(7) 0.29102(4) 0.00998(11) Uani d 1 . .
C C1 0.2963(3) 0.3257(3) 0.40964(18) 0.0121(4) Uani d 1 . .
C C2 0.4876(3) 0.2413(3) 0.20853(19) 0.0145(4) Uani d 1 . .
C C3 0.6212(3) 0.4055(3) 0.32273(19) 0.0147(5) Uani d 1 . .
H H3 0.579371 0.492572 0.354051 0.018 Uiso calc 1 . .
C C11 0.3539(3) 0.1623(3) 0.46191(19) 0.0164(5) Uani d 1 . .
H H11A 0.280779 0.141114 0.524606 0.025 Uiso calc 1 . .
H H11B 0.467264 0.142210 0.475766 0.025 Uiso calc 1 . .
H H11C 0.350289 0.099770 0.418588 0.025 Uiso calc 1 . .
C C12 0.1176(3) 0.3544(3) 0.3902(2) 0.0174(5) Uani d 1 . .
H H12A 0.047017 0.330491 0.453586 0.026 Uiso calc 1 . .
H H12B 0.114078 0.292454 0.346449 0.026 Uiso calc 1 . .
H H12C 0.077929 0.458417 0.358281 0.026 Uiso calc 1 . .
C C13 0.2968(3) 0.4237(3) 0.47907(18) 0.0155(5) Uani d 1 . .
H H13A 0.258643 0.527574 0.446277 0.023 Uiso calc 1 . .
H H13B 0.409134 0.405259 0.494072 0.023 Uiso calc 1 . .
H H13C 0.222798 0.400609 0.541098 0.023 Uiso calc 1 . .
C C21 0.5491(4) 0.3147(3) 0.1006(2) 0.0231(6) Uani d 1 . .
H H21A 0.587049 0.240826 0.059935 0.035 Uiso calc 1 . .
H H21B 0.640676 0.356461 0.100995 0.035 Uiso calc 1 . .
H H21C 0.458495 0.393467 0.072699 0.035 Uiso calc 1 . .
C C22 0.6250(3) 0.1067(3) 0.2467(2) 0.0196(5) Uani d 1 . .
H H22A 0.590896 0.063570 0.316669 0.029 Uiso calc 1 . .
H H22B 0.726761 0.137778 0.240897 0.029 Uiso calc 1 . .
H H22C 0.644756 0.033218 0.206881 0.029 Uiso calc 1 . .
C C23 0.3345(4) 0.1911(3) 0.2054(2) 0.0201(5) Uani d 1 . .
H H23A 0.361551 0.127902 0.157554 0.030 Uiso calc 1 . .
H H23B 0.245281 0.277625 0.184829 0.030 Uiso calc 1 . .
H H23C 0.298648 0.135850 0.271644 0.030 Uiso calc 1 . .
C C31 0.7423(4) 0.4521(3) 0.2310(2) 0.0238(6) Uani d 1 . .
H H31A 0.816732 0.497748 0.249454 0.036 Uiso calc 1 . .
H H31B 0.680530 0.523186 0.179360 0.036 Uiso calc 1 . .
H H31C 0.807063 0.365276 0.205380 0.036 Uiso calc 1 . .
C C32 0.7134(3) 0.2816(3) 0.4007(2) 0.0192(5) Uani d 1 . .
H H32A 0.756384 0.191589 0.374977 0.029 Uiso calc 1 . .
H H32B 0.637176 0.262735 0.462303 0.029 Uiso calc 1 . .
H H32C 0.805331 0.311493 0.414288 0.029 Uiso calc 1 . .
C C99 -0.1097(9) 0.8164(8) 0.0177(5) 0.0278(16) Uani d 0.525(4) A 1
D D99 -0.055137 0.830295 0.069726 0.033 Uiso calc 0.525(4) A 1
Cl Cl4 -0.3237(7) 0.8542(6) 0.0573(4) 0.0381(9) Uani d 0.525(4) A 1
Cl Cl5 -0.0625(3) 0.9393(2) -0.09447(12) 0.0435(7) Uani d 0.525(4) A 1
Cl Cl6 -0.0308(2) 0.6342(3) 0.00484(14) 0.0420(6) Uani d 0.525(4) A 1
C C99' -0.1635(10) 0.8634(8) 0.0319(6) 0.0296(19) Uani d 0.475(4) A 2
D D99' -0.126484 0.882844 0.088950 0.036 Uiso calc 0.475(4) A 2
Cl Cl4' -0.3518(8) 0.8272(8) 0.0703(6) 0.0483(14) Uani d 0.475(4) A 2
Cl Cl5' -0.1902(5) 1.0248(3) -0.06191(19) 0.0700(13) Uani d 0.475(4) A 2
Cl Cl6' -0.0189(3) 0.7176(4) -0.0073(3) 0.0579(8) Uani d 0.475(4) A 2
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 0.01412(5) 0.00834(5) 0.01369(5) -0.00048(3) -0.00226(3) -0.00097(3)
Se1 0.01999(12) 0.01043(11) 0.01201(11) 0.00044(9) -0.00387(9) -0.00108(8)
Cl1 0.0216(3) 0.0152(3) 0.0250(3) -0.0012(2) 0.0004(2) -0.0090(2)
Cl2 0.0154(3) 0.0172(3) 0.0222(3) -0.0003(2) -0.0059(2) -0.0025(2)
Cl3 0.0174(3) 0.0139(3) 0.0333(3) -0.0034(2) -0.0038(2) -0.0075(2)
P1 0.0093(3) 0.0086(3) 0.0116(3) -0.0015(2) -0.0014(2) -0.0022(2)
C1 0.0100(10) 0.0103(10) 0.0133(10) -0.0010(8) -0.0008(8) -0.0002(8)
C2 0.0171(11) 0.0118(11) 0.0153(11) -0.0031(9) -0.0015(9) -0.0055(9)
C3 0.0114(10) 0.0151(11) 0.0201(12) -0.0048(9) -0.0016(9) -0.0070(9)
C11 0.0159(11) 0.0117(11) 0.0180(11) -0.0022(9) -0.0026(9) 0.0015(9)
C12 0.0096(10) 0.0185(12) 0.0219(12) -0.0037(9) -0.0021(9) -0.0009(10)
C13 0.0158(11) 0.0153(11) 0.0133(11) -0.0011(9) -0.0005(9) -0.0039(9)
C21 0.0325(15) 0.0219(13) 0.0133(11) -0.0051(12) 0.0026(10) -0.0073(10)
C22 0.0189(12) 0.0150(12) 0.0246(13) 0.0015(10) -0.0036(10) -0.0096(10)
C23 0.0238(13) 0.0179(12) 0.0227(13) -0.0058(10) -0.0082(10) -0.0070(10)
C31 0.0191(13) 0.0278(15) 0.0274(14) -0.0140(11) 0.0043(11) -0.0077(12)
C32 0.0111(11) 0.0204(13) 0.0272(13) 0.0009(9) -0.0078(10) -0.0084(11)
C99 0.033(4) 0.037(5) 0.017(3) -0.018(4) -0.003(3) -0.002(3)
Cl4 0.044(2) 0.0402(17) 0.0314(16) -0.0052(13) -0.0013(12) -0.0194(15)
Cl5 0.0657(14) 0.0527(13) 0.0210(7) -0.0413(11) -0.0127(8) 0.0107(7)
Cl6 0.0357(9) 0.0418(13) 0.0336(8) -0.0004(9) 0.0073(7) -0.0026(8)
C99' 0.044(5) 0.024(4) 0.016(3) -0.002(3) -0.002(3) -0.005(3)
Cl4' 0.040(2) 0.058(3) 0.041(2) -0.0050(17) -0.0056(15) -0.0084(18)
Cl5' 0.141(3) 0.0371(13) 0.0460(14) -0.0363(17) -0.0559(18) 0.0142(10)
Cl6' 0.0431(13) 0.0568(19) 0.0751(18) 0.0098(13) -0.0053(11) -0.0429(16)
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'
D D 0.0000 0.0000 '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
Cl3 Au1 Cl2 . . 177.64(2) y
Cl3 Au1 Cl1 . . 89.67(2) y
Cl2 Au1 Cl1 . . 89.66(2) y
Cl3 Au1 Se1 . . 92.332(18) y
Cl2 Au1 Se1 . . 88.238(18) y
Cl1 Au1 Se1 . . 176.855(18) y
P1 Se1 Au1 . . 107.617(18) y
C3 P1 C2 . . 112.97(12) y
C3 P1 C1 . . 108.44(11) y
C2 P1 C1 . . 114.23(11) y
C3 P1 Se1 . . 108.64(9) y
C2 P1 Se1 . . 101.78(8) y
C1 P1 Se1 . . 110.54(8) y
C12 C1 C13 . . 108.0(2) ?
C12 C1 C11 . . 108.3(2) ?
C13 C1 C11 . . 109.4(2) ?
C12 C1 P1 . . 111.35(17) ?
C13 C1 P1 . . 108.18(17) ?
C11 C1 P1 . . 111.60(16) ?
C23 C2 C22 . . 109.8(2) ?
C23 C2 C21 . . 107.5(2) ?
C22 C2 C21 . . 108.7(2) ?
C23 C2 P1 . . 110.79(18) ?
C22 C2 P1 . . 109.77(17) ?
C21 C2 P1 . . 110.23(18) ?
C31 C3 C32 . . 110.6(2) ?
C31 C3 P1 . . 113.10(19) ?
C32 C3 P1 . . 116.51(18) ?
C31 C3 H3 . . 105.2 ?
C32 C3 H3 . . 105.2 ?
P1 C3 H3 . . 105.2 ?
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 ?
Cl6 C99 Cl4 . . 111.3(4) ?
Cl6 C99 Cl5 . . 110.4(4) ?
Cl4 C99 Cl5 . . 110.9(4) ?
Cl6 C99 D99 . . 108.0 ?
Cl4 C99 D99 . . 108.0 ?
Cl5 C99 D99 . . 108.0 ?
Cl4' C99' Cl6' . . 111.9(5) ?
Cl4' C99' Cl5' . . 106.4(5) ?
Cl6' C99' Cl5' . . 112.7(5) ?
Cl4' C99' D99' . . 108.6 ?
Cl6' C99' D99' . . 108.6 ?
Cl5' C99' D99' . . 108.6 ?
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 Cl3 . 2.2825(7) y
Au1 Cl2 . 2.2889(6) y
Au1 Cl1 . 2.3172(6) y
Au1 Se1 . 2.4476(3) y
Se1 P1 . 2.2232(6) y
P1 C3 . 1.844(3) y
P1 C2 . 1.874(2) y
P1 C1 . 1.878(2) y
C1 C12 . 1.537(3) ?
C1 C13 . 1.538(3) ?
C1 C11 . 1.541(3) ?
C2 C23 . 1.533(4) ?
C2 C22 . 1.540(4) ?
C2 C21 . 1.548(4) ?
C3 C31 . 1.532(4) ?
C3 C32 . 1.540(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 ?
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 ?
C99 Cl6 . 1.748(7) ?
C99 Cl4 . 1.756(8) ?
C99 Cl5 . 1.756(7) ?
C99 D99 . 1.0000 ?
C99' Cl4' . 1.692(9) ?
C99' Cl6' . 1.723(7) ?
C99' Cl5' . 1.749(8) ?
C99' D99' . 1.0000 ?
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
C99 D99 Cl2 . 1.00 2.76 3.580(7) 139.4 yes
C13 H13A Au1 . 0.98 2.69 3.618(3) 157.9 yes
C21 H21C Se1 . 0.98 2.70 3.208(3) 112.4 yes
C3 H3 Cl3 . 1.00 2.65 3.497(3) 142.1 yes
C13 H13C Cl2 2_566 0.98 2.92 3.866(3) 162.6 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
Cl3 Au1 Se1 P1 . . . . 68.16(3) y
Cl2 Au1 Se1 P1 . . . . -114.14(3) y
Au1 Se1 P1 C3 . . . . -69.90(9) y
Au1 Se1 P1 C2 . . . . 170.69(8) y
Au1 Se1 P1 C1 . . . . 48.97(9) y
C3 P1 C1 C12 . . . . 159.02(17) ?
C2 P1 C1 C12 . . . . -74.0(2) ?
Se1 P1 C1 C12 . . . . 40.02(19) ?
C3 P1 C1 C13 . . . . 40.54(19) ?
C2 P1 C1 C13 . . . . 167.49(16) ?
Se1 P1 C1 C13 . . . . -78.46(16) ?
C3 P1 C1 C11 . . . . -79.9(2) ?
C2 P1 C1 C11 . . . . 47.1(2) ?
Se1 P1 C1 C11 . . . . 161.13(15) ?
C3 P1 C2 C23 . . . . 166.03(18) ?
C1 P1 C2 C23 . . . . 41.5(2) ?
Se1 P1 C2 C23 . . . . -77.67(18) ?
C3 P1 C2 C22 . . . . 44.6(2) ?
C1 P1 C2 C22 . . . . -80.0(2) ?
Se1 P1 C2 C22 . . . . 160.85(17) ?
C3 P1 C2 C21 . . . . -75.1(2) ?
C1 P1 C2 C21 . . . . 160.34(18) ?
Se1 P1 C2 C21 . . . . 41.2(2) ?
C2 P1 C3 C31 . . . . 54.3(2) ?
C1 P1 C3 C31 . . . . -178.01(19) ?
Se1 P1 C3 C31 . . . . -57.8(2) ?
C2 P1 C3 C32 . . . . -75.4(2) ?
C1 P1 C3 C32 . . . . 52.2(2) ?
Se1 P1 C3 C32 . . . . 172.41(16) ?