#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:05:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178594 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/05/4070536.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_4070536
loop_
_publ_author_name
'Partyka, David V.'
'Robilotto, Thomas J.'
'Zeller, Matthias'
'Hunter, Allen D.'
'Gray, Thomas G.'
_publ_section_title
;
 Dialkylbiarylphosphine Complexes of Gold(I) Halides. Gold−Aryl
 π-Interactions in the Solid State
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              28
_journal_paper_doi               10.1021/om700517q
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C33 H49 Au Br P, 0.5(C6 H6)'
_chemical_formula_sum            'C36 H52 Au Br P'
_chemical_formula_weight         792.62
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.776(3)
_cell_angle_beta                 98.288(3)
_cell_angle_gamma                93.685(3)
_cell_formula_units_Z            4
_cell_length_a                   11.5636(14)
_cell_length_b                   14.2767(17)
_cell_length_c                   21.040(3)
_cell_measurement_reflns_used    7381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.805
_cell_measurement_theta_min      2.440
_cell_volume                     3429.2(8)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26224
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.524
_exptl_absorpt_correction_T_max  0.213
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.874
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         26224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                21851
_reflns_number_total             26224
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om700517q-file001.cif
_cod_data_source_block           06mz117m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3429.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Au2 Au 0.892220(13) -0.036045(11) 0.864310(7) 0.01470(4) Uani 1 1 d .
Au1A Au 0.106865(13) 0.463891(11) 0.635260(7) 0.01476(4) Uani 1 1 d .
Br2 Br 1.07188(4) -0.07955(3) 0.82984(2) 0.02455(10) Uani 1 1 d .
Br1A Br -0.08015(4) 0.42269(3) 0.66867(2) 0.02468(10) Uani 1 1 d .
C1 C 0.5576(10) 0.0035(5) 0.5617(4) 0.089(3) Uani 1 1 d .
H1 H 0.5997 0.0060 0.6040 0.107 Uiso 1 1 calc R
C2 C 0.4390(10) 0.0033(6) 0.5527(4) 0.092(3) Uani 1 1 d .
H2 H 0.3963 0.0054 0.5880 0.110 Uiso 1 1 calc R
C3 C 0.3832(8) -0.0001(4) 0.4903(4) 0.075(2) Uani 1 1 d .
H3 H 0.3002 -0.0002 0.4828 0.091 Uiso 1 1 calc R
C4 C 0.5515(6) 0.4730(4) 0.9477(3) 0.0538(18) Uani 1 1 d .
H4 H 0.5865 0.4546 0.9117 0.065 Uiso 1 1 calc R
C5 C 0.4343(7) 0.4920(4) 0.9402(3) 0.059(2) Uani 1 1 d .
H5 H 0.3885 0.4864 0.8988 0.070 Uiso 1 1 calc R
C6 C 0.3840(6) 0.5190(4) 0.9927(3) 0.0518(17) Uani 1 1 d .
H6 H 0.3037 0.5322 0.9872 0.062 Uiso 1 1 calc R
C1A C 0.2851(3) 0.4104(3) 0.53090(19) 0.0151(8) Uani 1 1 d .
H1A H 0.3549 0.4293 0.5098 0.018 Uiso 1 1 calc R
C2A C 0.3039(4) 0.3152(3) 0.5618(2) 0.0233(10) Uani 1 1 d .
H2A1 H 0.2401 0.2992 0.5872 0.028 Uiso 1 1 calc R
H2A2 H 0.3789 0.3192 0.5914 0.028 Uiso 1 1 calc R
C3A C 0.3064(4) 0.2376(3) 0.5112(2) 0.0294(11) Uani 1 1 d .
H3A1 H 0.3757 0.2497 0.4891 0.035 Uiso 1 1 calc R
H3A2 H 0.3136 0.1765 0.5326 0.035 Uiso 1 1 calc R
C4A C 0.1961(4) 0.2325(3) 0.4619(2) 0.0301(11) Uani 1 1 d .
H4A1 H 0.1273 0.2150 0.4833 0.036 Uiso 1 1 calc R
H4A2 H 0.2016 0.1834 0.4290 0.036 Uiso 1 1 calc R
C5A C 0.1799(4) 0.3270(4) 0.4296(2) 0.0295(11) Uani 1 1 d .
H5A1 H 0.2456 0.3420 0.4052 0.035 Uiso 1 1 calc R
H5A2 H 0.1062 0.3230 0.3989 0.035 Uiso 1 1 calc R
C6A C 0.1757(4) 0.4049(3) 0.4795(2) 0.0237(10) Uani 1 1 d .
H6A1 H 0.1050 0.3933 0.5005 0.028 Uiso 1 1 calc R
H6A2 H 0.1697 0.4659 0.4578 0.028 Uiso 1 1 calc R
C7A C 0.2782(3) 0.6175(3) 0.5610(2) 0.0154(8) Uani 1 1 d .
H7A H 0.3101 0.6613 0.5977 0.018 Uiso 1 1 calc R
C8A C 0.3602(4) 0.6331(3) 0.5097(2) 0.0181(9) Uani 1 1 d .
H8A1 H 0.4402 0.6171 0.5277 0.022 Uiso 1 1 calc R
H8A2 H 0.3324 0.5907 0.4722 0.022 Uiso 1 1 calc R
C9A C 0.3641(4) 0.7348(3) 0.4877(2) 0.0246(10) Uani 1 1 d .
H9A1 H 0.3995 0.7768 0.5241 0.030 Uiso 1 1 calc R
H9A2 H 0.4136 0.7415 0.4531 0.030 Uiso 1 1 calc R
C10A C 0.2411(4) 0.7633(3) 0.4629(2) 0.0274(11) Uani 1 1 d .
H10C H 0.2083 0.7246 0.4244 0.033 Uiso 1 1 calc R
H10D H 0.2451 0.8299 0.4503 0.033 Uiso 1 1 calc R
C11A C 0.1610(4) 0.7504(3) 0.5143(2) 0.0260(10) Uani 1 1 d .
H11A H 0.0814 0.7681 0.4968 0.031 Uiso 1 1 calc R
H11B H 0.1909 0.7923 0.5517 0.031 Uiso 1 1 calc R
C12A C 0.1549(4) 0.6484(3) 0.5357(2) 0.0204(9) Uani 1 1 d .
H12A H 0.1191 0.6070 0.4990 0.024 Uiso 1 1 calc R
H12B H 0.1048 0.6419 0.5700 0.024 Uiso 1 1 calc R
C13A C 0.4109(3) 0.4967(3) 0.64918(19) 0.0121(8) Uani 1 1 d .
C14A C 0.5157(4) 0.4931(3) 0.6223(2) 0.0156(8) Uani 1 1 d .
H14A H 0.5112 0.4875 0.5770 0.019 Uiso 1 1 calc R
C15A C 0.6253(4) 0.4975(3) 0.6599(2) 0.0183(9) Uani 1 1 d .
H15A H 0.6946 0.4952 0.6407 0.022 Uiso 1 1 calc R
C16A C 0.6311(4) 0.5054(3) 0.7264(2) 0.0190(9) Uani 1 1 d .
H16A H 0.7050 0.5092 0.7530 0.023 Uiso 1 1 calc R
C17A C 0.5288(4) 0.5079(3) 0.7539(2) 0.0157(8) Uani 1 1 d .
H17A H 0.5345 0.5135 0.7993 0.019 Uiso 1 1 calc R
C18A C 0.4177(4) 0.5023(3) 0.71684(19) 0.0116(8) Uani 1 1 d .
C19A C 0.3128(3) 0.5027(3) 0.75116(19) 0.0124(8) Uani 1 1 d .
C20A C 0.2666(4) 0.5876(3) 0.76575(19) 0.0147(8) Uani 1 1 d .
C21A C 0.1690(4) 0.5857(3) 0.79836(19) 0.0160(8) Uani 1 1 d .
H21A H 0.1381 0.6432 0.8085 0.019 Uiso 1 1 calc R
C22A C 0.1161(4) 0.5019(3) 0.81630(19) 0.0155(8) Uani 1 1 d .
C23A C 0.1660(4) 0.4191(3) 0.80323(18) 0.0151(8) Uani 1 1 d .
H23A H 0.1328 0.3618 0.8172 0.018 Uiso 1 1 calc R
C24A C 0.2624(4) 0.4161(3) 0.77062(18) 0.0141(8) Uani 1 1 d .
C25A C 0.3216(4) 0.6806(3) 0.74732(19) 0.0164(8) Uani 1 1 d .
H25A H 0.3746 0.6672 0.7152 0.020 Uiso 1 1 calc R
C26A C 0.2300(4) 0.7467(3) 0.7157(2) 0.0231(10) Uani 1 1 d .
H26D H 0.1800 0.7135 0.6798 0.035 Uiso 1 1 calc R
H26E H 0.2703 0.8021 0.6998 0.035 Uiso 1 1 calc R
H26F H 0.1817 0.7663 0.7475 0.035 Uiso 1 1 calc R
C27A C 0.3966(4) 0.7295(3) 0.8057(2) 0.0256(10) Uani 1 1 d .
H27D H 0.3462 0.7466 0.8371 0.038 Uiso 1 1 calc R
H27E H 0.4376 0.7863 0.7921 0.038 Uiso 1 1 calc R
H27F H 0.4540 0.6869 0.8253 0.038 Uiso 1 1 calc R
C28A C 0.0043(4) 0.4975(3) 0.8474(2) 0.0196(9) Uani 1 1 d .
H28A H -0.0474 0.4440 0.8258 0.023 Uiso 1 1 calc R
C29A C -0.0653(4) 0.5850(3) 0.8375(2) 0.0305(11) Uani 1 1 d .
H29A H -0.0193 0.6389 0.8598 0.046 Uiso 1 1 calc R
H29B H -0.1391 0.5748 0.8550 0.046 Uiso 1 1 calc R
H29C H -0.0819 0.5973 0.7915 0.046 Uiso 1 1 calc R
C30A C 0.0281(4) 0.4747(4) 0.9189(2) 0.0320(11) Uani 1 1 d .
H30D H 0.0812 0.5243 0.9418 0.048 Uiso 1 1 calc R
H30E H 0.0643 0.4145 0.9239 0.048 Uiso 1 1 calc R
H30F H -0.0458 0.4708 0.9366 0.048 Uiso 1 1 calc R
C31A C 0.3108(4) 0.3228(3) 0.7548(2) 0.0165(9) Uani 1 1 d .
H31A H 0.3534 0.3332 0.7171 0.020 Uiso 1 1 calc R
C32A C 0.4004(4) 0.2918(3) 0.8106(2) 0.0216(9) Uani 1 1 d .
H32A H 0.4680 0.3378 0.8173 0.032 Uiso 1 1 calc R
H32B H 0.4264 0.2302 0.8001 0.032 Uiso 1 1 calc R
H32C H 0.3640 0.2878 0.8498 0.032 Uiso 1 1 calc R
C33A C 0.2148(4) 0.2448(3) 0.7354(2) 0.0263(10) Uani 1 1 d .
H33D H 0.2498 0.1892 0.7207 0.039 Uiso 1 1 calc R
H33E H 0.1576 0.2663 0.7006 0.039 Uiso 1 1 calc R
H33F H 0.1755 0.2288 0.7725 0.039 Uiso 1 1 calc R
C1B C 0.7053(4) -0.0894(3) 0.96719(19) 0.0157(8) Uani 1 1 d .
H1B H 0.6386 -0.0705 0.9888 0.019 Uiso 1 1 calc R
C2B C 0.6720(4) -0.1873(3) 0.9347(2) 0.0234(10) Uani 1 1 d .
H2B1 H 0.5980 -0.1851 0.9047 0.028 Uiso 1 1 calc R
H2B2 H 0.7340 -0.2043 0.9096 0.028 Uiso 1 1 calc R
C3B C 0.6569(4) -0.2622(3) 0.9850(2) 0.0267(11) Uani 1 1 d .
H3B1 H 0.5901 -0.2485 1.0074 0.032 Uiso 1 1 calc R
H3B2 H 0.6392 -0.3245 0.9633 0.032 Uiso 1 1 calc R
C4B C 0.7674(4) -0.2646(3) 1.0339(2) 0.0277(11) Uani 1 1 d .
H4B1 H 0.7548 -0.3123 1.0664 0.033 Uiso 1 1 calc R
H4B2 H 0.8330 -0.2830 1.0120 0.033 Uiso 1 1 calc R
C5B C 0.7989(4) -0.1695(3) 1.0669(2) 0.0229(10) Uani 1 1 d .
H5B1 H 0.8724 -0.1722 1.0972 0.028 Uiso 1 1 calc R
H5B2 H 0.7362 -0.1538 1.0919 0.028 Uiso 1 1 calc R
C6B C 0.8148(4) -0.0924(3) 1.0182(2) 0.0199(9) Uani 1 1 d .
H6B1 H 0.8834 -0.1041 0.9967 0.024 Uiso 1 1 calc R
H6B2 H 0.8302 -0.0308 1.0410 0.024 Uiso 1 1 calc R
C7B C 0.7428(4) 0.1172(3) 0.9429(2) 0.0158(8) Uani 1 1 d .
H7B H 0.7195 0.1605 0.9069 0.019 Uiso 1 1 calc R
C8B C 0.6583(4) 0.1317(3) 0.9917(2) 0.0188(9) Uani 1 1 d .
H8B1 H 0.5772 0.1135 0.9715 0.023 Uiso 1 1 calc R
H8B2 H 0.6777 0.0909 1.0289 0.023 Uiso 1 1 calc R
C9B C 0.6663(4) 0.2345(3) 1.0151(2) 0.0216(9) Uani 1 1 d .
H9B1 H 0.6405 0.2748 0.9786 0.026 Uiso 1 1 calc R
H9B2 H 0.6136 0.2416 1.0477 0.026 Uiso 1 1 calc R
C10B C 0.7917(4) 0.2656(3) 1.0442(2) 0.0241(10) Uani 1 1 d .
H10A H 0.8152 0.2285 1.0828 0.029 Uiso 1 1 calc R
H10B H 0.7957 0.3326 1.0577 0.029 Uiso 1 1 calc R
C11B C 0.8763(4) 0.2525(3) 0.9958(2) 0.0250(10) Uani 1 1 d .
H11C H 0.9573 0.2704 1.0165 0.030 Uiso 1 1 calc R
H11D H 0.8574 0.2943 0.9592 0.030 Uiso 1 1 calc R
C12B C 0.8691(4) 0.1503(3) 0.9710(2) 0.0186(9) Uani 1 1 d .
H12C H 0.8975 0.1093 1.0067 0.022 Uiso 1 1 calc R
H12D H 0.9204 0.1450 0.9374 0.022 Uiso 1 1 calc R
C13B C 0.5928(3) -0.0046(3) 0.85043(19) 0.0123(8) Uani 1 1 d .
C14B C 0.4872(4) -0.0130(3) 0.8764(2) 0.0158(8) Uani 1 1 d .
H14B H 0.4903 -0.0205 0.9214 0.019 Uiso 1 1 calc R
C15B C 0.3790(4) -0.0106(3) 0.8387(2) 0.0211(9) Uani 1 1 d .
H15B H 0.3090 -0.0169 0.8574 0.025 Uiso 1 1 calc R
C16B C 0.3749(4) 0.0012(3) 0.7733(2) 0.0213(9) Uani 1 1 d .
H16B H 0.3015 0.0039 0.7467 0.026 Uiso 1 1 calc R
C17B C 0.4774(4) 0.0090(3) 0.7464(2) 0.0187(9) Uani 1 1 d .
H17B H 0.4728 0.0171 0.7013 0.022 Uiso 1 1 calc R
C18B C 0.5878(4) 0.0055(3) 0.7837(2) 0.0130(8) Uani 1 1 d .
C19B C 0.6939(4) 0.0130(3) 0.74937(18) 0.0133(8) Uani 1 1 d .
C20B C 0.7480(4) 0.1018(3) 0.73944(19) 0.0165(9) Uani 1 1 d .
C21B C 0.8461(4) 0.1065(3) 0.7084(2) 0.0206(9) Uani 1 1 d .
H21B H 0.8831 0.1663 0.7022 0.025 Uiso 1 1 calc R
C22B C 0.8926(4) 0.0264(3) 0.6860(2) 0.0234(10) Uani 1 1 d .
C23B C 0.8341(4) -0.0597(3) 0.6941(2) 0.0190(9) Uani 1 1 d .
H23B H 0.8623 -0.1147 0.6776 0.023 Uiso 1 1 calc R
C24B C 0.7371(4) -0.0686(3) 0.72507(19) 0.0149(8) Uani 1 1 d .
C25B C 0.6985(4) 0.1919(3) 0.7611(2) 0.0196(9) Uani 1 1 d .
H25B H 0.6427 0.1741 0.7918 0.024 Uiso 1 1 calc R
C26B C 0.7938(4) 0.2623(3) 0.7963(2) 0.0279(11) Uani 1 1 d .
H26A H 0.8415 0.2305 0.8306 0.042 Uiso 1 1 calc R
H26B H 0.7567 0.3140 0.8147 0.042 Uiso 1 1 calc R
H26C H 0.8438 0.2873 0.7657 0.042 Uiso 1 1 calc R
C27B C 0.6288(4) 0.2384(3) 0.7032(2) 0.0271(11) Uani 1 1 d .
H27A H 0.6816 0.2570 0.6724 0.041 Uiso 1 1 calc R
H27B H 0.5941 0.2940 0.7181 0.041 Uiso 1 1 calc R
H27C H 0.5665 0.1937 0.6824 0.041 Uiso 1 1 calc R
C28B C 1.0097(4) 0.0351(3) 0.6588(2) 0.0255(10) Uani 1 1 d .
H28B H 1.0687 0.0666 0.6932 0.031 Uiso 1 1 calc R
C29B C 1.0023(5) 0.0987(4) 0.6017(3) 0.0466(15) Uani 1 1 d .
H29D H 1.0806 0.1112 0.5898 0.070 Uiso 1 1 calc R
H29E H 0.9712 0.1580 0.6129 0.070 Uiso 1 1 calc R
H29F H 0.9504 0.0681 0.5654 0.070 Uiso 1 1 calc R
C30B C 1.0571(4) -0.0579(4) 0.6426(3) 0.0354(12) Uani 1 1 d .
H30A H 1.0041 -0.0897 0.6071 0.053 Uiso 1 1 calc R
H30B H 1.0629 -0.0977 0.6804 0.053 Uiso 1 1 calc R
H30C H 1.1349 -0.0463 0.6298 0.053 Uiso 1 1 calc R
C31B C 0.6781(4) -0.1659(3) 0.7346(2) 0.0185(9) Uani 1 1 d .
H31B H 0.6326 -0.1604 0.7713 0.022 Uiso 1 1 calc R
C32B C 0.7664(4) -0.2408(3) 0.7514(2) 0.0274(11) Uani 1 1 d .
H32D H 0.8061 -0.2528 0.7143 0.041 Uiso 1 1 calc R
H32E H 0.7250 -0.2989 0.7626 0.041 Uiso 1 1 calc R
H32F H 0.8243 -0.2184 0.7880 0.041 Uiso 1 1 calc R
C33B C 0.5912(4) -0.1975(3) 0.6748(2) 0.0247(10) Uani 1 1 d .
H33A H 0.5290 -0.1537 0.6678 0.037 Uiso 1 1 calc R
H33B H 0.5568 -0.2606 0.6811 0.037 Uiso 1 1 calc R
H33C H 0.6324 -0.1984 0.6372 0.037 Uiso 1 1 calc R
P2 P 0.73060(9) -0.00231(7) 0.90550(5) 0.0122(2) Uani 1 1 d .
P1A P 0.27332(9) 0.49839(7) 0.59448(5) 0.0128(2) Uani 1 1 d .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Au2 Br2 174.41(3) . .
P1A Au1A Br1A 174.51(3) . .
C2 C1 C3 120.1(7) . 2_656
C2 C1 H1 120.0 . .
C3 C1 H1 120.0 2_656 .
C1 C2 C3 117.2(10) . .
C1 C2 H2 121.4 . .
C3 C2 H2 121.4 . .
C1 C3 C2 122.8(10) 2_656 .
C1 C3 H3 118.6 2_656 .
C2 C3 H3 118.6 . .
C6 C4 C5 119.2(7) 2_667 .
C6 C4 H4 120.4 2_667 .
C5 C4 H4 120.4 . .
C6 C5 C4 120.1(6) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C4 C6 C5 120.6(7) 2_667 .
C4 C6 H6 119.7 2_667 .
C5 C6 H6 119.7 . .
C2A C1A C6A 111.2(4) . .
C2A C1A P1A 108.9(3) . .
C6A C1A P1A 111.2(3) . .
C2A C1A H1A 108.5 . .
C6A C1A H1A 108.5 . .
P1A C1A H1A 108.5 . .
C1A C2A C3A 111.6(4) . .
C1A C2A H2A1 109.3 . .
C3A C2A H2A1 109.3 . .
C1A C2A H2A2 109.3 . .
C3A C2A H2A2 109.3 . .
H2A1 C2A H2A2 108.0 . .
C4A C3A C2A 111.4(4) . .
C4A C3A H3A1 109.4 . .
C2A C3A H3A1 109.4 . .
C4A C3A H3A2 109.4 . .
C2A C3A H3A2 109.4 . .
H3A1 C3A H3A2 108.0 . .
C3A C4A C5A 110.7(4) . .
C3A C4A H4A1 109.5 . .
C5A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
C5A C4A H4A2 109.5 . .
H4A1 C4A H4A2 108.1 . .
C6A C5A C4A 110.7(4) . .
C6A C5A H5A1 109.5 . .
C4A C5A H5A1 109.5 . .
C6A C5A H5A2 109.5 . .
C4A C5A H5A2 109.5 . .
H5A1 C5A H5A2 108.1 . .
C5A C6A C1A 111.7(4) . .
C5A C6A H6A1 109.3 . .
C1A C6A H6A1 109.3 . .
C5A C6A H6A2 109.3 . .
C1A C6A H6A2 109.3 . .
H6A1 C6A H6A2 107.9 . .
C12A C7A C8A 110.3(3) . .
C12A C7A P1A 112.1(3) . .
C8A C7A P1A 115.2(3) . .
C12A C7A H7A 106.2 . .
C8A C7A H7A 106.2 . .
P1A C7A H7A 106.2 . .
C9A C8A C7A 111.6(3) . .
C9A C8A H8A1 109.3 . .
C7A C8A H8A1 109.3 . .
C9A C8A H8A2 109.3 . .
C7A C8A H8A2 109.3 . .
H8A1 C8A H8A2 108.0 . .
C10A C9A C8A 110.6(4) . .
C10A C9A H9A1 109.5 . .
C8A C9A H9A1 109.5 . .
C10A C9A H9A2 109.5 . .
C8A C9A H9A2 109.5 . .
H9A1 C9A H9A2 108.1 . .
C9A C10A C11A 111.0(4) . .
C9A C10A H10C 109.4 . .
C11A C10A H10C 109.4 . .
C9A C10A H10D 109.4 . .
C11A C10A H10D 109.4 . .
H10C C10A H10D 108.0 . .
C10A C11A C12A 110.7(4) . .
C10A C11A H11A 109.5 . .
C12A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
C12A C11A H11B 109.5 . .
H11A C11A H11B 108.1 . .
C11A C12A C7A 110.8(4) . .
C11A C12A H12A 109.5 . .
C7A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
C7A C12A H12B 109.5 . .
H12A C12A H12B 108.1 . .
C14A C13A C18A 118.7(4) . .
C14A C13A P1A 118.1(3) . .
C18A C13A P1A 123.1(3) . .
C15A C14A C13A 122.3(4) . .
C15A C14A H14A 118.8 . .
C13A C14A H14A 118.8 . .
C14A C15A C16A 118.4(4) . .
C14A C15A H15A 120.8 . .
C16A C15A H15A 120.8 . .
C17A C16A C15A 120.1(4) . .
C17A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
C16A C17A C18A 122.2(4) . .
C16A C17A H17A 118.9 . .
C18A C17A H17A 118.9 . .
C17A C18A C13A 118.2(4) . .
C17A C18A C19A 118.1(4) . .
C13A C18A C19A 123.8(4) . .
C20A C19A C24A 120.2(4) . .
C20A C19A C18A 120.5(3) . .
C24A C19A C18A 119.2(3) . .
C21A C20A C19A 119.1(4) . .
C21A C20A C25A 120.0(4) . .
C19A C20A C25A 120.8(4) . .
C22A C21A C20A 121.8(4) . .
C22A C21A H21A 119.1 . .
C20A C21A H21A 119.1 . .
C23A C22A C21A 117.8(4) . .
C23A C22A C28A 119.4(4) . .
C21A C22A C28A 122.7(4) . .
C22A C23A C24A 123.2(4) . .
C22A C23A H23A 118.4 . .
C24A C23A H23A 118.4 . .
C23A C24A C19A 117.7(4) . .
C23A C24A C31A 121.2(4) . .
C19A C24A C31A 121.0(4) . .
C20A C25A C27A 110.6(3) . .
C20A C25A C26A 112.8(4) . .
C27A C25A C26A 110.3(3) . .
C20A C25A H25A 107.6 . .
C27A C25A H25A 107.6 . .
C26A C25A H25A 107.6 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C25A C27A H27D 109.5 . .
C25A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C25A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C29A C28A C22A 114.0(4) . .
C29A C28A C30A 110.5(4) . .
C22A C28A C30A 112.0(4) . .
C29A C28A H28A 106.6 . .
C22A C28A H28A 106.6 . .
C30A C28A H28A 106.6 . .
C28A C29A H29A 109.5 . .
C28A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C28A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C28A C30A H30D 109.5 . .
C28A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C28A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C24A C31A C33A 112.9(4) . .
C24A C31A C32A 111.4(3) . .
C33A C31A C32A 110.7(4) . .
C24A C31A H31A 107.2 . .
C33A C31A H31A 107.2 . .
C32A C31A H31A 107.2 . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C6B C1B C2B 110.7(3) . .
C6B C1B P2 110.6(3) . .
C2B C1B P2 109.7(3) . .
C6B C1B H1B 108.6 . .
C2B C1B H1B 108.6 . .
P2 C1B H1B 108.6 . .
C3B C2B C1B 111.0(4) . .
C3B C2B H2B1 109.4 . .
C1B C2B H2B1 109.4 . .
C3B C2B H2B2 109.4 . .
C1B C2B H2B2 109.4 . .
H2B1 C2B H2B2 108.0 . .
C4B C3B C2B 111.0(4) . .
C4B C3B H3B1 109.4 . .
C2B C3B H3B1 109.4 . .
C4B C3B H3B2 109.4 . .
C2B C3B H3B2 109.4 . .
H3B1 C3B H3B2 108.0 . .
C5B C4B C3B 110.8(4) . .
C5B C4B H4B1 109.5 . .
C3B C4B H4B1 109.5 . .
C5B C4B H4B2 109.5 . .
C3B C4B H4B2 109.5 . .
H4B1 C4B H4B2 108.1 . .
C4B C5B C6B 111.5(4) . .
C4B C5B H5B1 109.3 . .
C6B C5B H5B1 109.3 . .
C4B C5B H5B2 109.3 . .
C6B C5B H5B2 109.3 . .
H5B1 C5B H5B2 108.0 . .
C5B C6B C1B 111.4(3) . .
C5B C6B H6B1 109.4 . .
C1B C6B H6B1 109.4 . .
C5B C6B H6B2 109.4 . .
C1B C6B H6B2 109.4 . .
H6B1 C6B H6B2 108.0 . .
C12B C7B C8B 111.1(3) . .
C12B C7B P2 113.0(3) . .
C8B C7B P2 114.7(3) . .
C12B C7B H7B 105.7 . .
C8B C7B H7B 105.7 . .
P2 C7B H7B 105.7 . .
C9B C8B C7B 111.0(3) . .
C9B C8B H8B1 109.4 . .
C7B C8B H8B1 109.4 . .
C9B C8B H8B2 109.4 . .
C7B C8B H8B2 109.4 . .
H8B1 C8B H8B2 108.0 . .
C10B C9B C8B 110.6(4) . .
C10B C9B H9B1 109.5 . .
C8B C9B H9B1 109.5 . .
C10B C9B H9B2 109.5 . .
C8B C9B H9B2 109.5 . .
H9B1 C9B H9B2 108.1 . .
C9B C10B C11B 111.0(4) . .
C9B C10B H10A 109.4 . .
C11B C10B H10A 109.4 . .
C9B C10B H10B 109.4 . .
C11B C10B H10B 109.4 . .
H10A C10B H10B 108.0 . .
C10B C11B C12B 111.4(4) . .
C10B C11B H11C 109.4 . .
C12B C11B H11C 109.4 . .
C10B C11B H11D 109.4 . .
C12B C11B H11D 109.4 . .
H11C C11B H11D 108.0 . .
C11B C12B C7B 111.1(4) . .
C11B C12B H12C 109.4 . .
C7B C12B H12C 109.4 . .
C11B C12B H12D 109.4 . .
C7B C12B H12D 109.4 . .
H12C C12B H12D 108.0 . .
C14B C13B C18B 118.7(4) . .
C14B C13B P2 118.4(3) . .
C18B C13B P2 122.9(3) . .
C15B C14B C13B 122.4(4) . .
C15B C14B H14B 118.8 . .
C13B C14B H14B 118.8 . .
C14B C15B C16B 118.7(4) . .
C14B C15B H15B 120.7 . .
C16B C15B H15B 120.7 . .
C17B C16B C15B 120.2(4) . .
C17B C16B H16B 119.9 . .
C15B C16B H16B 119.9 . .
C16B C17B C18B 121.9(4) . .
C16B C17B H17B 119.0 . .
C18B C17B H17B 119.0 . .
C17B C18B C13B 118.2(4) . .
C17B C18B C19B 117.6(4) . .
C13B C18B C19B 124.2(4) . .
C20B C19B C24B 119.6(4) . .
C20B C19B C18B 120.0(4) . .
C24B C19B C18B 120.3(3) . .
C21B C20B C19B 118.8(4) . .
C21B C20B C25B 120.2(4) . .
C19B C20B C25B 121.0(4) . .
C20B C21B C22B 122.4(4) . .
C20B C21B H21B 118.8 . .
C22B C21B H21B 118.8 . .
C23B C22B C21B 117.3(4) . .
C23B C22B C28B 122.6(4) . .
C21B C22B C28B 120.0(4) . .
C24B C23B C22B 122.7(4) . .
C24B C23B H23B 118.6 . .
C22B C23B H23B 118.6 . .
C23B C24B C19B 119.1(4) . .
C23B C24B C31B 120.5(4) . .
C19B C24B C31B 120.4(4) . .
C20B C25B C26B 112.8(4) . .
C20B C25B C27B 110.3(3) . .
C26B C25B C27B 110.4(4) . .
C20B C25B H25B 107.7 . .
C26B C25B H25B 107.7 . .
C27B C25B H25B 107.7 . .
C25B C26B H26A 109.5 . .
C25B C26B H26B 109.5 . .
H26A C26B H26B 109.5 . .
C25B C26B H26C 109.5 . .
H26A C26B H26C 109.5 . .
H26B C26B H26C 109.5 . .
C25B C27B H27A 109.5 . .
C25B C27B H27B 109.5 . .
H27A C27B H27B 109.5 . .
C25B C27B H27C 109.5 . .
H27A C27B H27C 109.5 . .
H27B C27B H27C 109.5 . .
C29B C28B C30B 110.5(4) . .
C29B C28B C22B 111.2(4) . .
C30B C28B C22B 114.8(4) . .
C29B C28B H28B 106.6 . .
C30B C28B H28B 106.6 . .
C22B C28B H28B 106.6 . .
C28B C29B H29D 109.5 . .
C28B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C28B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C28B C30B H30A 109.5 . .
C28B C30B H30B 109.5 . .
H30A C30B H30B 109.5 . .
C28B C30B H30C 109.5 . .
H30A C30B H30C 109.5 . .
H30B C30B H30C 109.5 . .
C32B C31B C33B 110.0(4) . .
C32B C31B C24B 113.0(4) . .
C33B C31B C24B 110.7(3) . .
C32B C31B H31B 107.7 . .
C33B C31B H31B 107.7 . .
C24B C31B H31B 107.7 . .
C31B C32B H32D 109.5 . .
C31B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C31B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C31B C33B H33A 109.5 . .
C31B C33B H33B 109.5 . .
H33A C33B H33B 109.5 . .
C31B C33B H33C 109.5 . .
H33A C33B H33C 109.5 . .
H33B C33B H33C 109.5 . .
C13B P2 C1B 105.33(19) . .
C13B P2 C7B 103.38(18) . .
C1B P2 C7B 108.84(18) . .
C13B P2 Au2 117.53(14) . .
C1B P2 Au2 108.57(14) . .
C7B P2 Au2 112.69(13) . .
C13A P1A C1A 104.77(18) . .
C13A P1A C7A 103.88(18) . .
C1A P1A C7A 109.71(19) . .
C13A P1A Au1A 117.36(14) . .
C1A P1A Au1A 108.60(13) . .
C7A P1A Au1A 112.11(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au2 P2 2.2466(11) .
Au2 Br2 2.4116(5) .
Au1A P1A 2.2471(11) .
Au1A Br1A 2.4089(5) .
C1 C2 1.357(12) .
C1 C3 1.373(11) 2_656
C1 H1 0.9500 .
C2 C3 1.376(9) .
C2 H2 0.9500 .
C3 C1 1.373(11) 2_656
C3 H3 0.9500 .
C4 C6 1.363(8) 2_667
C4 C5 1.386(9) .
C4 H4 0.9500 .
C5 C6 1.383(10) .
C5 H5 0.9500 .
C6 C4 1.363(8) 2_667
C6 H6 0.9500 .
C1A C2A 1.529(6) .
C1A C6A 1.539(5) .
C1A P1A 1.848(4) .
C1A H1A 1.0000 .
C2A C3A 1.531(6) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.520(6) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C5A 1.530(7) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.528(6) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C12A 1.541(5) .
C7A C8A 1.546(5) .
C7A P1A 1.851(4) .
C7A H7A 1.0000 .
C8A C9A 1.530(6) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.525(6) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C11A 1.527(6) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C12A 1.532(6) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.412(5) .
C13A C18A 1.415(5) .
C13A P1A 1.826(4) .
C14A C15A 1.391(6) .
C14A H14A 0.9500 .
C15A C16A 1.394(6) .
C15A H15A 0.9500 .
C16A C17A 1.392(6) .
C16A H16A 0.9500 .
C17A C18A 1.400(6) .
C17A H17A 0.9500 .
C18A C19A 1.499(5) .
C19A C20A 1.404(5) .
C19A C24A 1.424(5) .
C20A C21A 1.402(6) .
C20A C25A 1.515(6) .
C21A C22A 1.390(5) .
C21A H21A 0.9500 .
C22A C23A 1.389(6) .
C22A C28A 1.529(6) .
C23A C24A 1.394(6) .
C23A H23A 0.9500 .
C24A C31A 1.528(5) .
C25A C27A 1.530(6) .
C25A C26A 1.548(6) .
C25A H25A 1.0000 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A C29A 1.529(6) .
C28A C30A 1.533(6) .
C28A H28A 1.0000 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A C33A 1.529(6) .
C31A C32A 1.539(6) .
C31A H31A 1.0000 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C1B C6B 1.539(5) .
C1B C2B 1.548(6) .
C1B P2 1.850(4) .
C1B H1B 1.0000 .
C2B C3B 1.534(6) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C3B C4B 1.523(6) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B C5B 1.516(7) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.534(6) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B C12B 1.537(6) .
C7B C8B 1.537(5) .
C7B P2 1.857(4) .
C7B H7B 1.0000 .
C8B C9B 1.533(6) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B C10B 1.526(6) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11B 1.528(6) .
C10B H10A 0.9900 .
C10B H10B 0.9900 .
C11B C12B 1.536(6) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.406(5) .
C13B C18B 1.407(5) .
C13B P2 1.829(4) .
C14B C15B 1.383(6) .
C14B H14B 0.9500 .
C15B C16B 1.384(6) .
C15B H15B 0.9500 .
C16B C17B 1.384(6) .
C16B H16B 0.9500 .
C17B C18B 1.404(6) .
C17B H17B 0.9500 .
C18B C19B 1.509(5) .
C19B C20B 1.408(5) .
C19B C24B 1.414(5) .
C20B C21B 1.386(6) .
C20B C25B 1.532(6) .
C21B C22B 1.400(6) .
C21B H21B 0.9500 .
C22B C23B 1.388(6) .
C22B C28B 1.542(6) .
C23B C24B 1.377(6) .
C23B H23B 0.9500 .
C24B C31B 1.537(6) .
C25B C26B 1.541(6) .
C25B C27B 1.542(6) .
C25B H25B 1.0000 .
C26B H26A 0.9800 .
C26B H26B 0.9800 .
C26B H26C 0.9800 .
C27B H27A 0.9800 .
C27B H27B 0.9800 .
C27B H27C 0.9800 .
C28B C29B 1.512(7) .
C28B C30B 1.523(6) .
C28B H28B 1.0000 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30A 0.9800 .
C30B H30B 0.9800 .
C30B H30C 0.9800 .
C31B C32B 1.535(6) .
C31B C33B 1.536(6) .
C31B H31B 1.0000 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B H33A 0.9800 .
C33B H33B 0.9800 .
C33B H33C 0.9800 .
