#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008434
loop_
_publ_author_name
'Schneider, Daniel'
'Schuster, Oliver'
'Schmidbaur, Hubert'
_publ_section_title
;
 Bromination of (phosphine)gold(I) bromide complexes: stoichiometry and
 structure of products.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1940
_journal_page_last               1947
_journal_paper_doi               10.1039/b502861b
_journal_year                    2005
_chemical_formula_sum            'C21 H21 Au Br3 P'
_chemical_formula_weight         741.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2154(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.51070(10)
_cell_length_b                   35.9228(4)
_cell_length_c                   15.5325(2)
_cell_measurement_reflns_used    85564
_cell_measurement_temperature    143(2)
_cell_volume                     4729.06(10)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'NONIUS DIP 2020'
_diffrn_measurement_method       phi-rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85564
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  1.755
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Platon Delabs
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.951
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+18.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                7907
_reflns_number_total             8397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502861b.txt
_cod_data_source_block           31p2cos
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.54072(3) 0.061298(6) -0.158465(15) 0.02429(7) Uani 1 1 d . . .
P1 P 0.63206(16) 0.09863(4) -0.04027(9) 0.0186(3) Uani 1 1 d . . .
Au2 Au 0.22142(2) 0.194805(5) 0.355035(14) 0.01973(7) Uani 1 1 d . . .
P2 P 0.39639(16) 0.17201(4) 0.46896(10) 0.0194(3) Uani 1 1 d . . .
Br11 Br 0.81131(8) 0.057955(17) -0.19706(4) 0.03465(15) Uani 1 1 d . . .
Br12 Br 0.45469(10) 0.02108(2) -0.28179(5) 0.0513(2) Uani 1 1 d . . .
Br13 Br 0.26587(7) 0.070653(18) -0.13391(4) 0.03419(15) Uani 1 1 d . . .
Br21 Br 0.07627(7) 0.137136(16) 0.36400(4) 0.03244(15) Uani 1 1 d . . .
Br22 Br 0.02637(7) 0.216267(16) 0.23856(4) 0.02926(14) Uani 1 1 d . . .
Br23 Br 0.34355(7) 0.255702(16) 0.34945(5) 0.03594(16) Uani 1 1 d . . .
C111 C 0.7643(6) 0.07404(14) 0.0393(4) 0.0216(11) Uani 1 1 d . . .
C112 C 0.8041(7) 0.03734(15) 0.0214(4) 0.0265(13) Uani 1 1 d . . .
H112 H 0.7690 0.0264 -0.0327 0.032 Uiso 1 1 calc R . .
C113 C 0.8966(7) 0.01666(15) 0.0840(4) 0.0293(13) Uani 1 1 d . . .
H113 H 0.9268 -0.0081 0.0718 0.035 Uiso 1 1 calc R . .
C114 C 0.9432(8) 0.03234(17) 0.1628(4) 0.0332(14) Uani 1 1 d . . .
H114 H 1.0041 0.0183 0.2055 0.040 Uiso 1 1 calc R . .
C115 C 0.9020(7) 0.06832(17) 0.1800(4) 0.0306(13) Uani 1 1 d . . .
H115 H 0.9351 0.0786 0.2350 0.037 Uiso 1 1 calc R . .
C116 C 0.8134(6) 0.09035(15) 0.1198(4) 0.0235(12) Uani 1 1 d . . .
C117 C 0.7758(7) 0.12981(15) 0.1466(4) 0.0289(13) Uani 1 1 d . . .
H11A H 0.6748 0.1300 0.1723 0.043 Uiso 1 1 calc R . .
H11B H 0.7690 0.1461 0.0957 0.043 Uiso 1 1 calc R . .
H11C H 0.8594 0.1388 0.1891 0.043 Uiso 1 1 calc R . .
C121 C 0.4766(6) 0.11644(15) 0.0211(4) 0.0219(11) Uani 1 1 d . . .
C122 C 0.4457(6) 0.15426(16) 0.0216(4) 0.0248(12) Uani 1 1 d . . .
H122 H 0.5024 0.1705 -0.0127 0.030 Uiso 1 1 calc R . .
C123 C 0.3325(7) 0.16888(18) 0.0718(4) 0.0340(15) Uani 1 1 d . . .
H123 H 0.3114 0.1949 0.0715 0.041 Uiso 1 1 calc R . .
C124 C 0.2519(8) 0.1452(2) 0.1215(5) 0.0389(16) Uani 1 1 d . . .
H124 H 0.1743 0.1548 0.1557 0.047 Uiso 1 1 calc R . .
C125 C 0.2828(7) 0.1074(2) 0.1221(4) 0.0353(15) Uani 1 1 d . . .
H125 H 0.2265 0.0915 0.1574 0.042 Uiso 1 1 calc R . .
C126 C 0.3942(6) 0.09202(16) 0.0723(4) 0.0257(12) Uani 1 1 d . . .
C127 C 0.4211(7) 0.05040(17) 0.0786(4) 0.0315(14) Uani 1 1 d . . .
H12A H 0.5077 0.0452 0.1230 0.047 Uiso 1 1 calc R . .
H12B H 0.4482 0.0409 0.0227 0.047 Uiso 1 1 calc R . .
H12C H 0.3247 0.0382 0.0943 0.047 Uiso 1 1 calc R . .
C131 C 0.7392(6) 0.13696(14) -0.0849(4) 0.0226(12) Uani 1 1 d . . .
C132 C 0.8983(7) 0.14128(15) -0.0558(4) 0.0260(12) Uani 1 1 d . . .
H132 H 0.9444 0.1255 -0.0115 0.031 Uiso 1 1 calc R . .
C133 C 0.9898(7) 0.16815(18) -0.0906(4) 0.0318(14) Uani 1 1 d . . .
H133 H 1.0979 0.1709 -0.0703 0.038 Uiso 1 1 calc R . .
C134 C 0.9221(8) 0.19109(17) -0.1554(4) 0.0326(14) Uani 1 1 d . . .
H134 H 0.9833 0.2101 -0.1788 0.039 Uiso 1 1 calc R . .
C135 C 0.7668(8) 0.18651(16) -0.1860(4) 0.0306(14) Uani 1 1 d . . .
H135 H 0.7224 0.2023 -0.2308 0.037 Uiso 1 1 calc R . .
C136 C 0.6718(7) 0.15894(15) -0.1523(4) 0.0243(12) Uani 1 1 d . . .
C137 C 0.5048(7) 0.15377(16) -0.1946(4) 0.0286(13) Uani 1 1 d . . .
H13A H 0.5030 0.1331 -0.2358 0.043 Uiso 1 1 calc R . .
H13B H 0.4704 0.1766 -0.2251 0.043 Uiso 1 1 calc R . .
H13C H 0.4336 0.1482 -0.1501 0.043 Uiso 1 1 calc R . .
C211 C 0.5122(7) 0.13278(15) 0.4360(4) 0.0238(12) Uani 1 1 d . . .
C212 C 0.4802(8) 0.11828(16) 0.3531(4) 0.0300(13) Uani 1 1 d . . .
H212 H 0.3975 0.1287 0.3154 0.036 Uiso 1 1 calc R . .
C213 C 0.5676(9) 0.08892(18) 0.3252(5) 0.0401(16) Uani 1 1 d . . .
H213 H 0.5435 0.0786 0.2692 0.048 Uiso 1 1 calc R . .
C214 C 0.6909(9) 0.07464(19) 0.3801(5) 0.0459(18) Uani 1 1 d . . .
H214 H 0.7533 0.0549 0.3611 0.055 Uiso 1 1 calc R . .
C215 C 0.7226(8) 0.08888(18) 0.4611(5) 0.0406(16) Uani 1 1 d . . .
H215 H 0.8065 0.0784 0.4977 0.049 Uiso 1 1 calc R . .
C216 C 0.6374(7) 0.11815(16) 0.4923(4) 0.0286(13) Uani 1 1 d . . .
C217 C 0.6836(8) 0.1322(2) 0.5825(5) 0.0415(17) Uani 1 1 d . . .
H21A H 0.7222 0.1115 0.6195 0.062 Uiso 1 1 calc R . .
H21B H 0.5915 0.1435 0.6059 0.062 Uiso 1 1 calc R . .
H21C H 0.7670 0.1510 0.5808 0.062 Uiso 1 1 calc R . .
C221 C 0.5315(6) 0.20730(15) 0.5126(4) 0.0282(13) Uani 1 1 d . . .
C222 C 0.5091(8) 0.22270(18) 0.5936(5) 0.0408(17) Uani 1 1 d . . .
H222 H 0.4296 0.2131 0.6266 0.049 Uiso 1 1 calc R . .
C223 C 0.6042(11) 0.25218(19) 0.6255(6) 0.061(3) Uani 1 1 d . . .
H223 H 0.5888 0.2624 0.6805 0.073 Uiso 1 1 calc R . .
C224 C 0.7164(11) 0.2663(2) 0.5802(7) 0.069(3) Uani 1 1 d . . .
H224 H 0.7785 0.2867 0.6023 0.083 Uiso 1 1 calc R . .
C225 C 0.7417(8) 0.2510(2) 0.5011(7) 0.058(3) Uani 1 1 d . . .
H225 H 0.8225 0.2611 0.4698 0.069 Uiso 1 1 calc R . .
C226 C 0.6518(7) 0.22089(18) 0.4652(5) 0.0386(17) Uani 1 1 d . . .
C227 C 0.6893(8) 0.2050(2) 0.3802(6) 0.051(2) Uani 1 1 d . . .
H22A H 0.7527 0.1824 0.3903 0.076 Uiso 1 1 calc R . .
H22B H 0.7488 0.2233 0.3495 0.076 Uiso 1 1 calc R . .
H22C H 0.5910 0.1989 0.3453 0.076 Uiso 1 1 calc R . .
C231 C 0.2752(6) 0.15719(16) 0.5527(4) 0.0241(12) Uani 1 1 d . . .
C232 C 0.2880(7) 0.12044(18) 0.5823(4) 0.0325(14) Uani 1 1 d . . .
H232 H 0.3575 0.1036 0.5576 0.039 Uiso 1 1 calc R . .
C233 C 0.1994(8) 0.1086(2) 0.6475(5) 0.0441(18) Uani 1 1 d . . .
H233 H 0.2100 0.0839 0.6690 0.053 Uiso 1 1 calc R . .
C234 C 0.0954(8) 0.1330(3) 0.6813(5) 0.052(2) Uani 1 1 d . . .
H234 H 0.0339 0.1249 0.7258 0.063 Uiso 1 1 calc R . .
C235 C 0.0803(8) 0.1690(3) 0.6509(5) 0.050(2) Uani 1 1 d . . .
H235 H 0.0099 0.1854 0.6759 0.060 Uiso 1 1 calc R . .
C236 C 0.1652(7) 0.1818(2) 0.5847(4) 0.0354(15) Uani 1 1 d . . .
C237 C 0.1313(9) 0.2199(2) 0.5495(5) 0.0473(19) Uani 1 1 d . . .
H23A H 0.0430 0.2188 0.5044 0.071 Uiso 1 1 calc R . .
H23B H 0.2249 0.2296 0.5248 0.071 Uiso 1 1 calc R . .
H23C H 0.1036 0.2363 0.5961 0.071 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
H H 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Br13 93.06(4) . . ?
P1 Au1 Br11 88.13(4) . . ?
Br13 Au1 Br11 172.77(2) . . ?
P1 Au1 Br12 177.88(4) . . ?
Br13 Au1 Br12 88.90(3) . . ?
Br11 Au1 Br12 90.03(3) . . ?
C121 P1 C111 104.4(3) . . ?
C121 P1 C131 110.3(2) . . ?
C111 P1 C131 108.9(3) . . ?
C121 P1 Au1 113.97(18) . . ?
C111 P1 Au1 113.18(18) . . ?
C131 P1 Au1 105.99(19) . . ?
P2 Au2 Br21 87.15(4) . . ?
P2 Au2 Br23 95.55(4) . . ?
Br21 Au2 Br23 174.38(2) . . ?
P2 Au2 Br22 176.69(4) . . ?
Br21 Au2 Br22 89.81(2) . . ?
Br23 Au2 Br22 87.36(2) . . ?
C221 P2 C231 108.8(3) . . ?
C221 P2 C211 107.9(3) . . ?
C231 P2 C211 109.4(3) . . ?
C221 P2 Au2 112.12(19) . . ?
C231 P2 Au2 106.21(18) . . ?
C211 P2 Au2 112.3(2) . . ?
C112 C111 C116 120.8(5) . . ?
C112 C111 P1 117.9(5) . . ?
C116 C111 P1 121.0(4) . . ?
C111 C112 C113 119.4(6) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C114 C113 C112 119.9(5) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C115 C114 C113 120.1(6) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 122.5(6) . . ?
C114 C115 H115 118.7 . . ?
C116 C115 H115 118.7 . . ?
C115 C116 C111 117.2(5) . . ?
C115 C116 C117 117.5(5) . . ?
C111 C116 C117 125.3(5) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C122 C121 C126 120.1(5) . . ?
C122 C121 P1 119.8(4) . . ?
C126 C121 P1 120.0(4) . . ?
C121 C122 C123 120.9(6) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 119.0(6) . . ?
C124 C123 H123 120.5 . . ?
C122 C123 H123 120.5 . . ?
C123 C124 C125 120.6(6) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 121.6(6) . . ?
C124 C125 H125 119.2 . . ?
C126 C125 H125 119.2 . . ?
C125 C126 C121 117.7(6) . . ?
C125 C126 C127 117.5(6) . . ?
C121 C126 C127 124.7(5) . . ?
C126 C127 H12A 109.5 . . ?
C126 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C126 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C136 C131 C132 120.1(5) . . ?
C136 C131 P1 121.9(4) . . ?
C132 C131 P1 117.7(4) . . ?
C133 C132 C131 121.0(6) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C132 C133 C134 119.2(6) . . ?
C132 C133 H133 120.4 . . ?
C134 C133 H133 120.4 . . ?
C135 C134 C133 120.3(6) . . ?
C135 C134 H134 119.9 . . ?
C133 C134 H134 119.9 . . ?
C134 C135 C136 121.5(6) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 H135 119.2 . . ?
C131 C136 C135 117.8(5) . . ?
C131 C136 C137 124.1(5) . . ?
C135 C136 C137 118.0(5) . . ?
C136 C137 H13A 109.5 . . ?
C136 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C136 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C212 C211 C216 120.3(5) . . ?
C212 C211 P2 118.9(4) . . ?
C216 C211 P2 120.7(4) . . ?
C213 C212 C211 120.6(6) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C212 C213 C214 119.2(7) . . ?
C212 C213 H213 120.4 . . ?
C214 C213 H213 120.4 . . ?
C215 C214 C213 120.2(6) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 122.7(6) . . ?
C214 C215 H215 118.6 . . ?
C216 C215 H215 118.6 . . ?
C215 C216 C211 116.9(6) . . ?
C215 C216 C217 118.6(6) . . ?
C211 C216 C217 124.5(5) . . ?
C216 C217 H21A 109.5 . . ?
C216 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C216 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C226 C221 C222 119.9(6) . . ?
C226 C221 P2 121.3(5) . . ?
C222 C221 P2 118.7(5) . . ?
C223 C222 C221 119.7(8) . . ?
C223 C222 H222 120.2 . . ?
C221 C222 H222 120.2 . . ?
C224 C223 C222 121.3(9) . . ?
C224 C223 H223 119.3 . . ?
C222 C223 H223 119.3 . . ?
C223 C224 C225 119.7(7) . . ?
C223 C224 H224 120.2 . . ?
C225 C224 H224 120.2 . . ?
C224 C225 C226 122.3(8) . . ?
C224 C225 H225 118.8 . . ?
C226 C225 H225 118.8 . . ?
C221 C226 C225 117.1(8) . . ?
C221 C226 C227 123.6(6) . . ?
C225 C226 C227 119.3(7) . . ?
C226 C227 H22A 109.5 . . ?
C226 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C226 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C232 C231 C236 120.7(6) . . ?
C232 C231 P2 118.7(5) . . ?
C236 C231 P2 120.5(5) . . ?
C233 C232 C231 119.9(6) . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C234 C233 C232 119.7(7) . . ?
C234 C233 H233 120.1 . . ?
C232 C233 H233 120.1 . . ?
C235 C234 C233 120.4(7) . . ?
C235 C234 H234 119.8 . . ?
C233 C234 H234 119.8 . . ?
C234 C235 C236 121.8(7) . . ?
C234 C235 H235 119.1 . . ?
C236 C235 H235 119.1 . . ?
C235 C236 C231 117.4(7) . . ?
C235 C236 C237 118.7(6) . . ?
C231 C236 C237 123.9(6) . . ?
C236 C237 H23A 109.5 . . ?
C236 C237 H23B 109.5 . . ?
H23A C237 H23B 109.5 . . ?
C236 C237 H23C 109.5 . . ?
H23A C237 H23C 109.5 . . ?
H23B C237 H23C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3481(14) . ?
Au1 Br13 2.4273(7) . ?
Au1 Br11 2.4348(6) . ?
Au1 Br12 2.4573(7) . ?
P1 C121 1.816(6) . ?
P1 C111 1.823(6) . ?
P1 C131 1.823(6) . ?
Au2 P2 2.3537(14) . ?
Au2 Br21 2.4225(6) . ?
Au2 Br23 2.4269(6) . ?
Au2 Br22 2.4652(6) . ?
P2 C221 1.802(6) . ?
P2 C231 1.812(6) . ?
P2 C211 1.819(5) . ?
C111 C112 1.396(8) . ?
C111 C116 1.409(8) . ?
C112 C113 1.406(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.373(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.520(8) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C121 C122 1.384(8) . ?
C121 C126 1.413(8) . ?
C122 C123 1.396(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.375(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.382(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.514(8) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C131 C136 1.392(8) . ?
C131 C132 1.397(8) . ?
C132 C133 1.380(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.385(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.373(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.409(8) . ?
C135 H135 0.9500 . ?
C136 C137 1.522(8) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C211 C212 1.393(9) . ?
C211 C216 1.416(8) . ?
C212 C213 1.383(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.388(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.362(11) . ?
C214 H214 0.9500 . ?
C215 C216 1.390(9) . ?
C215 H215 0.9500 . ?
C216 C217 1.508(10) . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C221 C226 1.402(9) . ?
C221 C222 1.404(10) . ?
C222 C223 1.396(10) . ?
C222 H222 0.9500 . ?
C223 C224 1.336(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.380(14) . ?
C224 H224 0.9500 . ?
C225 C226 1.409(10) . ?
C225 H225 0.9500 . ?
C226 C227 1.499(12) . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C231 C232 1.399(9) . ?
C231 C236 1.410(9) . ?
C232 C233 1.384(9) . ?
C232 H232 0.9500 . ?
C233 C234 1.381(12) . ?
C233 H233 0.9500 . ?
C234 C235 1.378(12) . ?
C234 H234 0.9500 . ?
C235 C236 1.389(10) . ?
C235 H235 0.9500 . ?
C236 C237 1.492(10) . ?
C237 H23A 0.9800 . ?
C237 H23B 0.9800 . ?
C237 H23C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br13 Au1 P1 C121 2.7(2) . . . . ?
Br11 Au1 P1 C121 175.5(2) . . . . ?
Br12 Au1 P1 C121 -154.6(11) . . . . ?
Br13 Au1 P1 C111 121.82(19) . . . . ?
Br11 Au1 P1 C111 -65.32(19) . . . . ?
Br12 Au1 P1 C111 -35.5(12) . . . . ?
Br13 Au1 P1 C131 -118.84(19) . . . . ?
Br11 Au1 P1 C131 54.02(19) . . . . ?
Br12 Au1 P1 C131 83.9(11) . . . . ?
Br21 Au2 P2 C221 -169.6(2) . . . . ?
Br23 Au2 P2 C221 5.5(2) . . . . ?
Br22 Au2 P2 C221 -145.7(6) . . . . ?
Br21 Au2 P2 C231 -50.9(2) . . . . ?
Br23 Au2 P2 C231 124.2(2) . . . . ?
Br22 Au2 P2 C231 -27.0(7) . . . . ?
Br21 Au2 P2 C211 68.7(2) . . . . ?
Br23 Au2 P2 C211 -116.2(2) . . . . ?
Br22 Au2 P2 C211 92.6(7) . . . . ?
C121 P1 C111 C112 127.6(4) . . . . ?
C131 P1 C111 C112 -114.5(5) . . . . ?
Au1 P1 C111 C112 3.1(5) . . . . ?
C121 P1 C111 C116 -46.7(5) . . . . ?
C131 P1 C111 C116 71.1(5) . . . . ?
Au1 P1 C111 C116 -171.2(4) . . . . ?
C116 C111 C112 C113 -1.1(8) . . . . ?
P1 C111 C112 C113 -175.4(4) . . . . ?
C111 C112 C113 C114 1.8(9) . . . . ?
C112 C113 C114 C115 -1.1(9) . . . . ?
C113 C114 C115 C116 -0.2(10) . . . . ?
C114 C115 C116 C111 0.9(9) . . . . ?
C114 C115 C116 C117 -179.8(6) . . . . ?
C112 C111 C116 C115 -0.2(8) . . . . ?
P1 C111 C116 C115 174.0(4) . . . . ?
C112 C111 C116 C117 -179.4(5) . . . . ?
P1 C111 C116 C117 -5.2(8) . . . . ?
C111 P1 C121 C122 122.7(5) . . . . ?
C131 P1 C121 C122 5.7(5) . . . . ?
Au1 P1 C121 C122 -113.3(4) . . . . ?
C111 P1 C121 C126 -53.4(5) . . . . ?
C131 P1 C121 C126 -170.3(4) . . . . ?
Au1 P1 C121 C126 70.6(5) . . . . ?
C126 C121 C122 C123 -0.6(8) . . . . ?
P1 C121 C122 C123 -176.7(4) . . . . ?
C121 C122 C123 C124 0.4(9) . . . . ?
C122 C123 C124 C125 0.2(10) . . . . ?
C123 C124 C125 C126 -0.7(10) . . . . ?
C124 C125 C126 C121 0.5(9) . . . . ?
C124 C125 C126 C127 179.1(6) . . . . ?
C122 C121 C126 C125 0.2(8) . . . . ?
P1 C121 C126 C125 176.2(5) . . . . ?
C122 C121 C126 C127 -178.3(6) . . . . ?
P1 C121 C126 C127 -2.3(8) . . . . ?
C121 P1 C131 C136 -71.0(5) . . . . ?
C111 P1 C131 C136 174.9(4) . . . . ?
Au1 P1 C131 C136 52.8(5) . . . . ?
C121 P1 C131 C132 115.8(5) . . . . ?
C111 P1 C131 C132 1.7(5) . . . . ?
Au1 P1 C131 C132 -120.4(4) . . . . ?
C136 C131 C132 C133 2.6(9) . . . . ?
P1 C131 C132 C133 175.9(5) . . . . ?
C131 C132 C133 C134 -0.1(9) . . . . ?
C132 C133 C134 C135 -1.5(10) . . . . ?
C133 C134 C135 C136 0.7(10) . . . . ?
C132 C131 C136 C135 -3.3(8) . . . . ?
P1 C131 C136 C135 -176.3(4) . . . . ?
C132 C131 C136 C137 173.6(5) . . . . ?
P1 C131 C136 C137 0.5(8) . . . . ?
C134 C135 C136 C131 1.7(9) . . . . ?
C134 C135 C136 C137 -175.3(6) . . . . ?
C221 P2 C211 C212 -129.2(5) . . . . ?
C231 P2 C211 C212 112.5(5) . . . . ?
Au2 P2 C211 C212 -5.2(5) . . . . ?
C221 P2 C211 C216 48.1(6) . . . . ?
C231 P2 C211 C216 -70.1(5) . . . . ?
Au2 P2 C211 C216 172.2(4) . . . . ?
C216 C211 C212 C213 1.5(9) . . . . ?
P2 C211 C212 C213 178.8(5) . . . . ?
C211 C212 C213 C214 -1.8(10) . . . . ?
C212 C213 C214 C215 1.5(11) . . . . ?
C213 C214 C215 C216 -1.0(12) . . . . ?
C214 C215 C216 C211 0.7(10) . . . . ?
C214 C215 C216 C217 -179.1(7) . . . . ?
C212 C211 C216 C215 -0.9(9) . . . . ?
P2 C211 C216 C215 -178.2(5) . . . . ?
C212 C211 C216 C217 178.9(6) . . . . ?
P2 C211 C216 C217 1.6(9) . . . . ?
C231 P2 C221 C226 172.7(5) . . . . ?
C211 P2 C221 C226 54.1(5) . . . . ?
Au2 P2 C221 C226 -70.1(5) . . . . ?
C231 P2 C221 C222 -10.9(5) . . . . ?
C211 P2 C221 C222 -129.5(5) . . . . ?
Au2 P2 C221 C222 106.3(5) . . . . ?
C226 C221 C222 C223 1.7(9) . . . . ?
P2 C221 C222 C223 -174.8(5) . . . . ?
C221 C222 C223 C224 0.3(10) . . . . ?
C222 C223 C224 C225 -1.4(11) . . . . ?
C223 C224 C225 C226 0.6(11) . . . . ?
C222 C221 C226 C225 -2.4(8) . . . . ?
P2 C221 C226 C225 174.0(5) . . . . ?
C222 C221 C226 C227 177.0(6) . . . . ?
P2 C221 C226 C227 -6.6(8) . . . . ?
C224 C225 C226 C221 1.3(9) . . . . ?
C224 C225 C226 C227 -178.1(6) . . . . ?
C221 P2 C231 C232 -115.5(5) . . . . ?
C211 P2 C231 C232 2.2(5) . . . . ?
Au2 P2 C231 C232 123.6(4) . . . . ?
C221 P2 C231 C236 67.2(5) . . . . ?
C211 P2 C231 C236 -175.2(5) . . . . ?
Au2 P2 C231 C236 -53.7(5) . . . . ?
C236 C231 C232 C233 -4.1(9) . . . . ?
P2 C231 C232 C233 178.5(5) . . . . ?
C231 C232 C233 C234 1.8(10) . . . . ?
C232 C233 C234 C235 -0.5(11) . . . . ?
C233 C234 C235 C236 1.5(12) . . . . ?
C234 C235 C236 C231 -3.6(11) . . . . ?
C234 C235 C236 C237 174.2(7) . . . . ?
C232 C231 C236 C235 4.9(9) . . . . ?
P2 C231 C236 C235 -177.8(5) . . . . ?
C232 C231 C236 C237 -172.8(6) . . . . ?
P2 C231 C236 C237 4.5(9) . . . . ?
