#------------------------------------------------------------------------------
#$Date: 2023-01-18 01:54:34 +0200 (Wed, 18 Jan 2023) $
#$Revision: 280404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712141.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_7712141
loop_
_publ_author_name
'Osawa, Masahisa'
'Soma, Sakie'
'Kobayashi, Hiroyuki'
'Tanaka, Yuya'
'Hoshino, Mikio'
_publ_section_title
;
 Near-white light emission from single crystals of cationic dinuclear
 gold(I) complexes with bridged diphosphine ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03785h
_journal_year                    2023
_chemical_formula_moiety         'C38 H38 Au2 N2 P2, 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C40 H42 Au2 B2 Cl4 F8 N2 P2'
_chemical_formula_weight         1322.05
_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
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.5705(16)
_cell_angle_beta                 98.6092(15)
_cell_angle_gamma                99.5936(13)
_cell_formula_units_Z            2
_cell_length_a                   11.87700(18)
_cell_length_b                   12.1739(2)
_cell_length_c                   16.1311(4)
_cell_measurement_reflns_used    26136
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.4740
_cell_measurement_theta_min      2.7880
_cell_volume                     2250.50(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 178.00   0.50    0.11    --  104.77  61.00-150.00  178
  2  ω     69.00 118.00   0.50    0.05    --   46.42 140.00-139.00   98
  3  ω     76.00 178.00   0.50    0.11    --  104.77 129.00  48.00  204
  4  ω     93.00 158.00   0.50    0.11    --  104.77  45.00 150.00  130
  5  ω     42.00 106.00   0.50    0.11    --  104.77 -94.00   0.00  128
  6  ω     32.00 115.00   0.50    0.11    --  104.77-129.00 -25.00  166
  7  ω     64.00  90.00   0.50    0.11    --  104.77-125.00-150.00   52
  8  ω     32.00  65.00   0.50    0.11    --  104.77-125.00 -60.00   66
  9  ω     32.00 102.00   0.50    0.11    --  104.77 -94.00 -30.00  140
 10  ω     26.00 103.00   0.50    0.05    --   46.42-140.00 162.00  154
 11  ω     32.00 123.00   0.50    0.11    --  104.77-140.00 162.00  182
 12  ω     20.00  96.00   0.50    0.05    --   46.42-129.00 -25.00  152
 13  ω     32.00 106.00   0.50    0.11    --  104.77 -94.00-180.00  148
 14  ω     93.00 124.00   0.50    0.11    --  104.77 -77.00 -30.00   62
 15  ω     32.00  73.00   0.50    0.11    --  104.77 -61.00-120.00   82
 16  ω     38.00  73.00   0.50    0.11    --  104.77 -61.00-180.00   70
 17  ω     37.00  64.00   0.50    0.11    --  104.77 -61.00-150.00   54
 18  ω    -28.00  23.00   0.50    0.05    --   46.42 -19.00-180.00  102
 19  ω    -28.00  23.00   0.50    0.05    --   46.42 -19.00  60.00  102
 20  ω     60.00  87.00   0.50    0.11    --  104.77 -77.00 -30.00   54
 21  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00-150.00   96
 22  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00-120.00   96
 23  ω    -19.00  29.00   0.50    0.05    --  -46.42  19.00   0.00   96
 24  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  90.00   82
 25  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00  30.00   82
 26  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00 -90.00   82
 27  ω    -70.00 -29.00   0.50    0.11    -- -102.00  61.00-150.00   82
 28  ω   -102.00 -22.00   0.50    0.05    --  -46.42 140.00-139.00  160
 29  ω   -122.00 -29.00   0.50    0.11    -- -102.00 140.00-139.00  186
 30  ω   -106.00 -29.00   0.50    0.11    -- -102.00 104.00-102.42  154
 31  ω   -106.00 -29.00   0.50    0.11    -- -102.00 104.00 -57.38  154
 32  ω    -96.00 -16.00   0.50    0.05    --  -46.42 129.00  48.00  160
 33  ω   -122.00 -29.00   0.50    0.11    -- -102.00 139.00  84.81  186
 34  ω   -115.00 -29.00   0.50    0.11    -- -102.00 129.00  48.00  172
 35  ω   -174.00 -89.00   0.50    0.11    -- -102.00 -45.00 -30.00  170
 36  ω   -174.00 -89.00   0.50    0.11    -- -102.00 -46.00  38.24  170
 37  ω   -118.00 -24.00   0.50    0.05    --  -46.42 -77.00-120.00  188
 38  ω   -175.00 -84.00   0.50    0.11    -- -102.00 -94.00 -90.00  182
 39  ω   -175.00 -72.00   0.50    0.11    -- -102.00-129.00 -25.00  206
 40  ω   -118.00 -72.00   0.50    0.05    --  -46.42-129.00 -25.00   92
 41  ω   -118.00 -64.00   0.50    0.05    --  -46.42-140.00 162.00  108
 42  ω   -173.00 -64.00   0.50    0.11    -- -102.00-140.00 162.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0062617000
_diffrn_orient_matrix_UB_12      -0.0366508000
_diffrn_orient_matrix_UB_13      -0.0954617000
_diffrn_orient_matrix_UB_21      -0.0549334000
_diffrn_orient_matrix_UB_22      0.1021744000
_diffrn_orient_matrix_UB_23      -0.0197501000
_diffrn_orient_matrix_UB_31      0.1215638000
_diffrn_orient_matrix_UB_32      0.0709386000
_diffrn_orient_matrix_UB_33      0.0046297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.519
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.513
_exptl_absorpt_correction_T_max  0.289
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.985
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0402
_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/[σ²(Fo²)+(0.0689P)²+2.6496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8036
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03785h2.cif
_cod_data_source_block           210518_osawa1_2nd_auto
_cod_original_cell_volume        2250.50(7)
_cod_database_code               7712141
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Au C N B F4 P'
_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_max   0.370
_shelx_estimated_absorpt_t_min   0.306
_diffrn_oxdiff_digest_frames
;
0121383e6b49a14413d791967783fc7066000906937
;
_diffrn_oxdiff_digest_hkl
;
01c4ca6b483294cf1395372b0355c949046b74
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C11(H11), C24(H24), C17(H17), C3(H3), C28(H28), C12(H12),
 C22(H22), C29(H29), C5(H5), C23(H23), C15(H15), C14(H14), C9(H9), C6(H6),
 C30(H30), C16(H16), C4(H4), C27(H27)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.500
_oxdiff_exptl_absorpt_empirical_full_min 0.715
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.63720(2) 0.14291(2) 0.22926(2) 0.02692(8) Uani 1 1 d . . . . .
Au2 Au 0.72490(2) 0.31362(2) 0.38304(2) 0.02565(8) Uani 1 1 d . . . . .
C21 C 0.3751(5) 0.1354(5) -0.0460(4) 0.0367(12) Uani 1 1 d . . . . .
H21 H 0.393730 0.100227 -0.096556 0.044 Uiso 1 1 calc R . . . .
Cl2 Cl 0.78331(13) 0.06832(13) 0.87524(10) 0.0453(3) Uani 1 1 d . . . . .
Cl3 Cl 0.10966(16) 0.41610(15) 0.11669(13) 0.0585(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97236(14) 0.20657(15) 0.81778(13) 0.0553(4) Uani 1 1 d . . . . .
Cl4 Cl 0.16442(19) 0.61860(16) 0.04098(13) 0.0631(5) Uani 1 1 d . . . . .
C10 C 1.1225(5) 0.6898(5) 0.3926(4) 0.0366(13) Uani 1 1 d . . . . .
H10 H 1.180906 0.755335 0.409677 0.044 Uiso 1 1 calc R . . . .
F4 F 0.5187(3) 0.1478(3) 0.7786(3) 0.0539(10) Uani 1 1 d . . . . .
C18 C 0.6358(4) 0.4023(4) 0.1692(3) 0.0274(10) Uani 1 1 d . . . . .
C11 C 1.1479(5) 0.5945(5) 0.3497(4) 0.0395(13) Uani 1 1 d . . . . .
H11 H 1.223877 0.593704 0.338014 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3169(5) 0.2371(5) 0.1006(4) 0.0352(12) Uani 1 1 d . . . . .
H24 H 0.297171 0.272403 0.150667 0.042 Uiso 1 1 calc R . . . .
C20 C 0.4638(5) 0.1793(4) 0.0223(4) 0.0341(12) Uani 1 1 d . . . . .
C34 C 0.3768(5) 0.1351(5) 0.2954(4) 0.0398(13) Uani 1 1 d . . . . .
H34A H 0.358335 0.115661 0.233643 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.311472 0.101538 0.320539 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.446090 0.106229 0.316945 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.5833(5) 0.4641(4) 0.1116(4) 0.0302(11) Uani 1 1 d . . . . .
H17 H 0.503357 0.440638 0.088271 0.036 Uiso 1 1 calc R . . . .
F1 F 0.4240(3) 0.2812(3) 0.7306(3) 0.0480(9) Uani 1 1 d . . . . .
C3 C 1.0137(5) 0.1303(5) 0.2395(4) 0.0354(12) Uani 1 1 d . . . . .
H3 H 1.062055 0.088170 0.269652 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3713(6) 0.4246(6) 0.4084(4) 0.0461(15) Uani 1 1 d . . . . .
H28 H 0.338765 0.455073 0.454172 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9703(4) 0.2121(4) 0.2848(4) 0.0291(11) Uani 1 1 d . . . . .
C19 C 0.4327(4) 0.2293(4) 0.0967(3) 0.0282(10) Uani 1 1 d . . . . .
C12 C 1.0612(4) 0.5002(4) 0.3240(4) 0.0319(11) Uani 1 1 d . . . . .
H12 H 1.078542 0.434209 0.295252 0.038 Uiso 1 1 calc R . . . .
F7 F 0.8901(3) 0.0289(3) 0.6146(3) 0.0503(9) Uani 1 1 d . . . . .
F3 F 0.5463(3) 0.3201(3) 0.8579(2) 0.0471(8) Uani 1 1 d . . . . .
C7 C 0.9491(4) 0.5006(4) 0.3397(3) 0.0274(10) Uani 1 1 d . . . . .
C22 C 0.2607(5) 0.1414(5) -0.0425(4) 0.0387(13) Uani 1 1 d . . . . .
H22 H 0.202235 0.110325 -0.090137 0.046 Uiso 1 1 calc R . . . .
C29 C 0.4395(6) 0.4952(6) 0.3666(4) 0.0453(14) Uani 1 1 d . . . . .
H29 H 0.452788 0.574391 0.383088 0.054 Uiso 1 1 calc R . . . .
C5 C 0.9198(5) 0.1693(5) 0.1070(4) 0.0336(11) Uani 1 1 d . . . . .
H5 H 0.901863 0.153647 0.046914 0.040 Uiso 1 1 calc R . . . .
F2 F 0.6192(3) 0.2994(3) 0.7354(2) 0.0426(8) Uani 1 1 d . . . . .
C23 C 0.2308(5) 0.1925(5) 0.0302(4) 0.0375(13) Uani 1 1 d . . . . .
H23 H 0.152157 0.197265 0.032150 0.045 Uiso 1 1 calc R . . . .
C40 C 0.2208(7) 0.5256(7) 0.1043(5) 0.0570(18) Uani 1 1 d . . . . .
H40A H 0.258593 0.567289 0.160612 0.068 Uiso 1 1 calc R . . . .
H40B H 0.280120 0.493297 0.077711 0.068 Uiso 1 1 calc R . . . .
P1 P 0.54163(10) 0.27899(10) 0.19258(8) 0.0258(3) Uani 1 1 d . . . . .
P2 P 0.83436(10) 0.38226(10) 0.29125(8) 0.0244(2) Uani 1 1 d . . . . .
C8 C 0.9240(5) 0.5967(4) 0.3855(4) 0.0307(11) Uani 1 1 d . . . . .
F6 F 0.7822(3) -0.1125(3) 0.5158(2) 0.0392(7) Uani 1 1 d . . . . .
C13 C 0.7535(4) 0.4402(4) 0.2061(3) 0.0252(10) Uani 1 1 d . . . . .
F5 F 0.7046(3) 0.0365(3) 0.5641(3) 0.0472(9) Uani 1 1 d . . . . .
N1 N 0.7204(4) 0.0167(4) 0.2640(3) 0.0325(10) Uani 1 1 d . . . . .
N2 N 0.6259(4) 0.2497(4) 0.4677(3) 0.0292(9) Uani 1 1 d . . . . .
C15 C 0.7629(5) 0.5903(4) 0.1188(4) 0.0337(12) Uani 1 1 d . . . . .
H15 H 0.807385 0.651799 0.099770 0.040 Uiso 1 1 calc R . . . .
C14 C 0.8163(5) 0.5331(4) 0.1771(3) 0.0306(11) Uani 1 1 d . . . . .
H14 H 0.896869 0.556447 0.198286 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8047(5) 0.6018(5) 0.4058(4) 0.0405(13) Uani 1 1 d . . . . .
H32A H 0.750515 0.599933 0.353298 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.807736 0.671640 0.443610 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.778578 0.537141 0.433725 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.9002(4) 0.2754(4) 0.2380(4) 0.0279(10) Uani 1 1 d . . . . .
C9 C 1.0118(5) 0.6901(4) 0.4108(4) 0.0337(11) Uani 1 1 d . . . . .
H9 H 0.995999 0.755788 0.441220 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3992(5) 0.2613(5) 0.3187(4) 0.0335(11) Uani 1 1 d . . . . .
C25 C 0.4699(4) 0.3338(5) 0.2763(4) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.8769(5) 0.2529(4) 0.1495(3) 0.0304(11) Uani 1 1 d . . . . .
H6 H 0.830786 0.296157 0.118370 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4880(5) 0.4509(5) 0.3012(4) 0.0329(11) Uani 1 1 d . . . . .
H30 H 0.534279 0.499874 0.272540 0.040 Uiso 1 1 calc R . . . .
C35 C 0.7680(4) -0.0485(4) 0.2883(4) 0.0309(11) Uani 1 1 d . . . . .
B1 B 0.5265(6) 0.2627(6) 0.7763(5) 0.0385(14) Uani 1 1 d . . . . .
C37 C 0.5694(4) 0.2069(4) 0.5084(3) 0.0294(11) Uani 1 1 d . . . . .
C38 C 0.4956(5) 0.1530(5) 0.5620(4) 0.0359(12) Uani 1 1 d . . . . .
H38A H 0.445164 0.085207 0.529263 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.448064 0.205203 0.582550 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.543954 0.132297 0.610353 0.054 Uiso 1 1 calc GR . . . .
F8 F 0.8379(4) 0.0597(3) 0.4782(3) 0.0550(10) Uani 1 1 d . . . . .
C16 C 0.6459(5) 0.5597(4) 0.0875(4) 0.0336(11) Uani 1 1 d . . . . .
H16 H 0.608475 0.602728 0.050228 0.040 Uiso 1 1 calc R . . . .
B2 B 0.8047(6) 0.0024(5) 0.5426(4) 0.0340(13) Uani 1 1 d . . . . .
C4 C 0.9896(5) 0.1074(5) 0.1522(4) 0.0353(12) Uani 1 1 d . . . . .
H4 H 1.020341 0.049900 0.123209 0.042 Uiso 1 1 calc R . . . .
C36 C 0.8288(5) -0.1324(5) 0.3212(4) 0.0399(13) Uani 1 1 d . . . . .
H36A H 0.803210 -0.204135 0.283400 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.811980 -0.142251 0.377800 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.912461 -0.107599 0.324578 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.5865(5) 0.1703(5) 0.0141(4) 0.0383(12) Uani 1 1 d . . . . .
H33A H 0.587165 0.125979 -0.040447 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.619767 0.133300 0.060202 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.632522 0.245832 0.017185 0.058 Uiso 1 1 calc GR . . . .
C39 C 0.8218(6) 0.1505(5) 0.7972(4) 0.0430(14) Uani 1 1 d . . . . .
H39A H 0.777808 0.212766 0.796224 0.052 Uiso 1 1 calc R . . . .
H39B H 0.801084 0.103510 0.740846 0.052 Uiso 1 1 calc R . . . .
C27 C 0.3504(6) 0.3089(6) 0.3832(4) 0.0429(14) Uani 1 1 d . . . . .
H27 H 0.301316 0.261375 0.411110 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9953(5) 0.2304(5) 0.3801(4) 0.0343(12) Uani 1 1 d . . . . .
H31A H 0.922487 0.214859 0.401939 0.051 Uiso 1 1 calc GR . . . .
H31B H 1.033658 0.308615 0.400370 0.051 Uiso 1 1 calc GR . . . .
H31C H 1.046131 0.179689 0.400007 0.051 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 Au2 80.69(3) . . ?
N1 Au1 Au2 99.45(13) . . ?
N1 Au1 P1 178.39(13) . . ?
P2 Au2 Au1 78.71(3) . . ?
N2 Au2 Au1 101.32(12) . . ?
N2 Au2 P2 179.37(13) . . ?
C22 C21 C20 121.9(6) . . ?
C11 C10 C9 120.3(5) . . ?
C17 C18 P1 115.7(4) . . ?
C17 C18 C13 119.0(5) . . ?
C13 C18 P1 125.3(4) . . ?
C10 C11 C12 119.1(5) . . ?
C23 C24 C19 119.5(6) . . ?
C21 C20 C19 117.5(5) . . ?
C21 C20 C33 119.2(6) . . ?
C19 C20 C33 123.2(5) . . ?
C16 C17 C18 121.5(5) . . ?
C4 C3 C2 122.7(5) . . ?
C29 C28 C27 119.9(6) . . ?
C3 C2 C1 117.4(5) . . ?
C3 C2 C31 120.5(5) . . ?
C1 C2 C31 122.1(5) . . ?
C24 C19 C20 121.0(5) . . ?
C24 C19 P1 118.3(4) . . ?
C20 C19 P1 120.7(4) . . ?
C11 C12 C7 121.2(5) . . ?
C12 C7 P2 119.1(4) . . ?
C12 C7 C8 119.7(5) . . ?
C8 C7 P2 121.0(4) . . ?
C21 C22 C23 120.4(5) . . ?
C30 C29 C28 120.0(6) . . ?
C6 C5 C4 119.8(5) . . ?
C22 C23 C24 119.7(6) . . ?
Cl4 C40 Cl3 110.6(5) . . ?
C18 P1 Au1 113.32(17) . . ?
C18 P1 C19 105.8(2) . . ?
C19 P1 Au1 111.37(17) . . ?
C25 P1 Au1 112.70(18) . . ?
C25 P1 C18 104.7(2) . . ?
C25 P1 C19 108.5(2) . . ?
C7 P2 Au2 113.52(18) . . ?
C7 P2 C13 102.8(2) . . ?
C7 P2 C1 108.1(2) . . ?
C13 P2 Au2 113.72(16) . . ?
C1 P2 Au2 112.57(17) . . ?
C1 P2 C13 105.4(2) . . ?
C7 C8 C32 122.3(5) . . ?
C9 C8 C7 118.4(5) . . ?
C9 C8 C32 119.3(5) . . ?
C18 C13 P2 126.2(4) . . ?
C18 C13 C14 118.2(5) . . ?
C14 C13 P2 115.6(4) . . ?
C35 N1 Au1 175.4(5) . . ?
C37 N2 Au2 173.9(4) . . ?
C14 C15 C16 121.0(5) . . ?
C15 C14 C13 121.2(5) . . ?
C2 C1 P2 121.2(4) . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 P2 118.9(4) . . ?
C8 C9 C10 121.3(5) . . ?
C25 C26 C34 121.9(5) . . ?
C27 C26 C34 119.7(5) . . ?
C27 C26 C25 118.4(5) . . ?
C26 C25 P1 121.7(4) . . ?
C30 C25 P1 119.1(4) . . ?
C30 C25 C26 119.2(5) . . ?
C5 C6 C1 120.9(5) . . ?
C29 C30 C25 120.8(5) . . ?
N1 C35 C36 178.9(7) . . ?
F4 B1 F2 108.2(5) . . ?
F1 B1 F4 109.1(5) . . ?
F1 B1 F2 109.4(5) . . ?
F3 B1 F4 110.0(6) . . ?
F3 B1 F1 110.5(5) . . ?
F3 B1 F2 109.6(5) . . ?
N2 C37 C38 179.0(6) . . ?
C15 C16 C17 118.8(5) . . ?
F7 B2 F5 107.6(5) . . ?
F6 B2 F7 110.0(5) . . ?
F6 B2 F5 109.8(5) . . ?
F8 B2 F7 110.9(5) . . ?
F8 B2 F6 110.1(5) . . ?
F8 B2 F5 108.4(5) . . ?
C3 C4 C5 119.3(5) . . ?
Cl2 C39 Cl1 110.8(4) . . ?
C26 C27 C28 121.7(6) . . ?
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 Au2 2.9803(3) . ?
Au1 P1 2.2435(12) . ?
Au1 N1 2.046(5) . ?
Au2 P2 2.2535(12) . ?
Au2 N2 2.067(4) . ?
C21 C20 1.393(8) . ?
C21 C22 1.382(9) . ?
Cl2 C39 1.762(7) . ?
Cl3 C40 1.764(8) . ?
Cl1 C39 1.772(7) . ?
Cl4 C40 1.757(9) . ?
C10 C11 1.382(9) . ?
C10 C9 1.390(9) . ?
F4 B1 1.392(8) . ?
C18 C17 1.401(7) . ?
C18 P1 1.829(5) . ?
C18 C13 1.412(7) . ?
C11 C12 1.385(7) . ?
C24 C19 1.406(8) . ?
C24 C23 1.399(8) . ?
C20 C19 1.409(8) . ?
C20 C33 1.504(8) . ?
C34 C26 1.507(8) . ?
C17 C16 1.400(7) . ?
F1 B1 1.392(8) . ?
C3 C2 1.381(8) . ?
C3 C4 1.381(9) . ?
C28 C29 1.383(9) . ?
C28 C27 1.390(10) . ?
C2 C1 1.419(7) . ?
C2 C31 1.505(8) . ?
C19 P1 1.833(5) . ?
C12 C7 1.393(8) . ?
F7 B2 1.391(8) . ?
F3 B1 1.385(8) . ?
C7 P2 1.820(5) . ?
C7 C8 1.411(8) . ?
C22 C23 1.385(9) . ?
C29 C30 1.375(9) . ?
C5 C6 1.373(8) . ?
C5 C4 1.393(8) . ?
F2 B1 1.403(8) . ?
P1 C25 1.822(6) . ?
P2 C13 1.832(5) . ?
P2 C1 1.824(5) . ?
C8 C32 1.511(8) . ?
C8 C9 1.384(7) . ?
F6 B2 1.385(7) . ?
C13 C14 1.414(7) . ?
F5 B2 1.401(8) . ?
N1 C35 1.122(7) . ?
N2 C37 1.116(7) . ?
C15 C14 1.375(8) . ?
C15 C16 1.378(8) . ?
C1 C6 1.399(8) . ?
C26 C25 1.419(8) . ?
C26 C27 1.383(9) . ?
C25 C30 1.407(8) . ?
C35 C36 1.450(8) . ?
C37 C38 1.453(7) . ?
F8 B2 1.385(7) . ?
