#------------------------------------------------------------------------------
#$Date: 2023-07-25 00:55:36 +0300 (Tue, 25 Jul 2023) $
#$Revision: 285323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131916.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_7131916
loop_
_publ_author_name
'Lamprecht, Anna'
'Lindl, Felix'
'Endres, Lukas'
'Krummenacher, Ivo'
'Braunschweig, Holger'
_publ_section_title
;
 Coinage metal complexes of BN analogues of m-terphenyl ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03467D
_journal_year                    2023
_chemical_formula_moiety         'C55 H64 Au B N P, C6 H6'
_chemical_formula_sum            'C61 H70 Au B N P'
_chemical_formula_weight         1055.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.52780(10)
_cell_length_b                   11.60230(10)
_cell_length_c                   29.4589(2)
_cell_measurement_reflns_used    39264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8930
_cell_measurement_theta_min      2.9260
_cell_volume                     5140.59(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     19.00  59.00   0.50    0.05    --   58.61 -93.00 163.00   80
   2  ω    -58.00 -32.00   0.50    0.05    --  -60.19  93.00 -85.00   52
   3  ω    -76.00 -51.00   0.50    0.05    --  -69.72  93.00 -85.00   50
   4  ω     29.00  54.00   0.50    0.05    --   71.30 -93.00 163.00   50
   5  ω    -82.00 -57.00   0.50    0.05    --  -76.37  93.00 -85.00   50
   6  ω     40.00  65.00   0.50    0.05    --   82.31 -93.00 163.00   50
   7  ω     17.00  43.00   0.50    0.05    --    6.00  64.00 147.40   52
   8  ω     24.00  49.00   0.50    0.05    --   58.61 -95.00-120.00   50
   9  ω     29.00  54.00   0.50    0.05    --   71.30 -95.00-150.00   50
  10  ω     47.00  73.00   0.50    0.05    --   71.30 -95.00-120.00   52
  11  ω   -120.00 -88.00   0.50    0.05    --  -74.00 -45.00 -51.82   64
  12  ω   -121.00 -88.00   0.50    0.05    --  -74.00 -57.00  81.21   66
  13  ω   -121.00 -92.00   0.50    0.05    --  -74.00 -58.00-117.68   58
  14  ω   -127.00 -94.00   0.50    0.05    --  -79.50 -49.00 170.16   66
  15  ω   -123.00 -92.00   0.50    0.05    --  -79.50 -57.00-150.43   62
  16  ω   -120.00 -95.00   0.50    0.05    --  -79.50 -65.00 155.73   50
  17  ω   -128.00-102.00   0.50    0.05    --  -79.50-115.00-107.08   52
  18  ω   -119.00 -94.00   0.50    0.05    --  -79.50 -48.00-101.21   50
  19  ω     60.00  85.00   0.50    0.05    --   82.31 -95.00 -90.00   50
  20  ω     72.00  97.00   0.50    0.05    --   82.31-112.00 -90.00   50
  21  ω    100.00 130.00   0.50    0.05    --   85.25  63.00  19.44   60
  22  ω     50.00  76.00   0.50    0.05    --   85.25 -95.00  92.49   52
  23  ω     98.00 125.00   0.50    0.05    --   85.25  53.00 124.19   54
  24  ω     98.00 123.00   0.50    0.05    --   85.25  54.00 176.36   50
  25  ω    103.00 133.00   0.50    0.05    --   85.25 133.00-107.26   60
  26  ω     46.00  71.00   0.50    0.05    --   85.25 -83.00-156.61   50
  27  ω     53.00  95.00   0.50    0.05    --   85.25-104.00 -33.11   84
  28  ω     48.00  79.00   0.50    0.05    --   85.25 -82.00 -11.62   62
  29  ω     98.00 130.00   0.50    0.05    --   85.25  53.00 -51.97   64
  30  ω     59.00  88.00   0.50    0.05    --   85.25-106.00-168.26   58
  31  ω     77.00 133.00   0.50    0.05    --   85.25  11.00  59.92  112
  32  ω     63.00 102.00   0.50    0.05    --   85.25-130.00 179.63   78
  33  ω     48.00  97.00   0.50    0.05    --   85.25-112.00-117.86   98
  34  ω     47.00  85.00   0.50    0.05    --   85.25 -94.00 117.23   76
  35  ω     38.00  97.00   0.50    0.05    --   85.25-124.00 -34.12  118
  36  ω    100.00 134.00   0.50    0.05    --   85.25  52.00 -26.90   68
  37  ω     66.00  92.00   0.50    0.05    --   85.25-105.00  51.65   52
  38  ω     78.00 104.00   0.50    0.05    --   85.25  16.00 109.72   52
  39  ω     46.00  87.00   0.50    0.05    --   85.25 -90.00-128.07   82
  40  ω     59.00  86.00   0.50    0.05    --   85.25-108.00  41.62   54
  41  ω     61.00  87.00   0.50    0.05    --   85.25-139.00 -61.05   52
  42  ω    108.00 133.00   0.50    0.05    --   85.25  16.00 109.72   50
  43  ω    105.00 130.00   0.50    0.05    --   85.25 124.00  94.17   50
  44  ω     58.00  83.00   0.50    0.05    --   85.25 -82.00 -35.73   50
  45  ω     47.00  73.00   0.50    0.05    --   85.25 -94.00 165.66   52
  46  ω    102.00 128.00   0.50    0.05    --   85.25  55.00  75.18   52

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.238
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    5.955
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0233
_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)+(0.0243P)²+6.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10000
_reflns_number_total             10519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03467d2.cif
_cod_data_source_block           2-AuPCy3
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7131916
_shelx_shelxl_version_number     2018/3
_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   0.512
_shelx_estimated_absorpt_t_max   0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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
B1_1 B 0.78580(17) 0.7413(2) 0.41392(9) 0.0198(5) Uani 1 1 d . . . . .
N1_1 N 0.75114(12) 0.85242(17) 0.42045(6) 0.0182(4) Uani 1 1 d . . . . .
P1_1 P 0.73001(4) 0.90077(5) 0.56180(2) 0.01808(11) Uani 1 1 d . . . . .
Au1_1 Au 0.73305(2) 0.88382(2) 0.48633(2) 0.01753(4) Uani 1 1 d . . . . .
C2_1 C 0.74319(15) 0.90809(19) 0.34069(8) 0.0187(4) Uani 1 1 d . . . . .
C3_1 C 0.78082(15) 0.80008(19) 0.33164(8) 0.0195(4) Uani 1 1 d . . . . .
C4_1 C 0.80459(15) 0.71701(19) 0.36650(8) 0.0202(4) Uani 1 1 d . . . . .
C1_1 C 0.73165(14) 0.93112(19) 0.38511(8) 0.0172(4) Uani 1 1 d . . . . .
C1_2 C 0.64831(15) 1.0038(2) 0.57486(8) 0.0225(5) Uani 1 1 d . . . . .
H1_2 H 0.591868 0.959833 0.572175 0.027 Uiso 1 1 calc R U . . .
C2_2 C 0.67456(16) 1.0540(2) 0.62486(8) 0.0249(5) Uani 1 1 d . . . . .
H2A_2 H 0.681267 0.990305 0.647846 0.030 Uiso 1 1 calc R U . . .
H2AB_2 H 0.732681 1.093446 0.629785 0.030 Uiso 1 1 calc R U . . .
C3_2 C 0.60530(17) 1.1392(2) 0.63334(10) 0.0289(5) Uani 1 1 d . . . . .
H3A_2 H 0.548701 1.098173 0.631674 0.035 Uiso 1 1 calc R U . . .
H3AB_2 H 0.625929 1.172636 0.665117 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.58965(18) 1.2355(2) 0.59710(10) 0.0322(6) Uani 1 1 d . . . . .
H4A_2 H 0.645185 1.280143 0.600284 0.039 Uiso 1 1 calc R U . . .
H4AB_2 H 0.543431 1.288516 0.602750 0.039 Uiso 1 1 calc R U . . .
C5_2 C 0.56002(18) 1.1864(2) 0.54753(10) 0.0349(6) Uani 1 1 d . . . . .
H5A_2 H 0.552679 1.250188 0.524562 0.042 Uiso 1 1 calc R U . . .
H5AB_2 H 0.501657 1.148059 0.543534 0.042 Uiso 1 1 calc R U . . .
C6_2 C 0.62735(17) 1.0997(2) 0.53769(9) 0.0281(5) Uani 1 1 d . . . . .
H6A_2 H 0.682995 1.140544 0.537048 0.034 Uiso 1 1 calc R U . . .
H6AB_2 H 0.603358 1.064632 0.506456 0.034 Uiso 1 1 calc R U . . .
C7_2 C 0.71898(18) 0.7514(2) 0.63734(8) 0.0265(5) Uani 1 1 d . . . . .
H7A_2 H 0.778897 0.778884 0.653919 0.032 Uiso 1 1 calc R U . . .
H7AB_2 H 0.674518 0.802268 0.646072 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.70879(15) 0.7579(2) 0.58437(8) 0.0203(4) Uani 1 1 d . . . . .
H8_2 H 0.754506 0.704735 0.577377 0.024 Uiso 1 1 calc R U . . .
C9_2 C 0.61782(16) 0.7102(2) 0.55760(9) 0.0249(5) Uani 1 1 d . . . . .
H9A_2 H 0.570095 0.761295 0.562792 0.030 Uiso 1 1 calc R U . . .
H9AB_2 H 0.614486 0.709378 0.523599 0.030 Uiso 1 1 calc R U . . .
C10_2 C 0.60333(17) 0.5875(2) 0.57393(9) 0.0285(5) Uani 1 1 d . . . . .
H10A_2 H 0.542515 0.561799 0.558041 0.034 Uiso 1 1 calc R U . . .
H10B_2 H 0.645946 0.534598 0.564629 0.034 Uiso 1 1 calc R U . . .
C11_2 C 0.61546(18) 0.5805(2) 0.62674(9) 0.0297(5) Uani 1 1 d . . . . .
H11A_2 H 0.610293 0.499189 0.635960 0.036 Uiso 1 1 calc R U . . .
H11B_2 H 0.568022 0.625266 0.635729 0.036 Uiso 1 1 calc R U . . .
C12_2 C 0.70612(19) 0.6278(2) 0.65249(9) 0.0300(6) Uani 1 1 d . . . . .
H12A_2 H 0.753453 0.578095 0.645946 0.036 Uiso 1 1 calc R U . . .
H12B_2 H 0.711400 0.626078 0.686678 0.036 Uiso 1 1 calc R U . . .
C13_2 C 0.84218(14) 0.94392(19) 0.59549(8) 0.0190(4) Uani 1 1 d . . . . .
H13_2 H 0.842665 0.948121 0.629453 0.023 Uiso 1 1 calc R U . . .
C14_2 C 0.86615(15) 1.0635(2) 0.57934(8) 0.0225(5) Uani 1 1 d . . . . .
H14A_2 H 0.858891 1.062551 0.544991 0.027 Uiso 1 1 calc R U . . .
H14B_2 H 0.824802 1.121779 0.586438 0.027 Uiso 1 1 calc R U . . .
C15_2 C 0.96140(16) 1.0973(2) 0.60350(9) 0.0252(5) Uani 1 1 d . . . . .
H15A_2 H 0.974983 1.173401 0.591778 0.030 Uiso 1 1 calc R U . . .
H15B_2 H 0.967617 1.103934 0.637666 0.030 Uiso 1 1 calc R U . . .
C16_2 C 1.02719(16) 1.0083(2) 0.59436(9) 0.0280(5) Uani 1 1 d . . . . .
H16A_2 H 1.088394 1.031211 0.610846 0.034 Uiso 1 1 calc R U . . .
H16B_2 H 1.023696 1.004857 0.560373 0.034 Uiso 1 1 calc R U . . .
C17_2 C 1.00629(16) 0.8899(2) 0.61154(10) 0.0277(5) Uani 1 1 d . . . . .
H17A_2 H 1.015691 0.891953 0.646021 0.033 Uiso 1 1 calc R U . . .
H17B_2 H 1.047679 0.832340 0.603995 0.033 Uiso 1 1 calc R U . . .
C18_2 C 0.91043(15) 0.8531(2) 0.58905(9) 0.0245(5) Uani 1 1 d . . . . .
H18A_2 H 0.898098 0.779463 0.603202 0.029 Uiso 1 1 calc R U . . .
H18B_2 H 0.903677 0.839757 0.555154 0.029 Uiso 1 1 calc R U . . .
C1_3 C 0.69624(15) 1.04455(19) 0.39657(8) 0.0195(4) Uani 1 1 d . . . . .
C2_3 C 0.75071(17) 1.1212(2) 0.42739(9) 0.0253(5) Uani 1 1 d . . . . .
H2_3 H 0.810471 1.100571 0.441775 0.030 Uiso 1 1 calc R U . . .
C3_3 C 0.71817(19) 1.2274(2) 0.43716(10) 0.0326(6) Uani 1 1 d . . . . .
H3_3 H 0.755782 1.279871 0.457699 0.039 Uiso 1 1 calc R U . . .
C4_3 C 0.6305(2) 1.2562(2) 0.41677(10) 0.0380(7) Uani 1 1 d . . . . .
H4_3 H 0.607825 1.328564 0.423525 0.046 Uiso 1 1 calc R U . . .
C5_3 C 0.57591(19) 1.1804(3) 0.38670(10) 0.0368(6) Uani 1 1 d . . . . .
H5_3 H 0.515750 1.200508 0.373009 0.044 Uiso 1 1 calc R U . . .
C6_3 C 0.60856(17) 1.0747(2) 0.37637(9) 0.0273(5) Uani 1 1 d . . . . .
H6_3 H 0.570855 1.023007 0.355458 0.033 Uiso 1 1 calc R U . . .
C1_4 C 0.71247(15) 0.9962(2) 0.30314(8) 0.0202(4) Uani 1 1 d . . . . .
C2_4 C 0.74852(17) 1.1072(2) 0.30730(9) 0.0241(5) Uani 1 1 d . . . . .
H2_4 H 0.798624 1.124203 0.332334 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.71223(18) 1.1932(2) 0.27540(9) 0.0301(5) Uani 1 1 d . . . . .
H3_4 H 0.737179 1.268463 0.278915 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.63962(19) 1.1693(2) 0.23845(9) 0.0335(6) Uani 1 1 d . . . . .
H4_4 H 0.613555 1.228407 0.217139 0.040 Uiso 1 1 calc R U . . .
C5_4 C 0.60532(18) 1.0584(3) 0.23280(9) 0.0344(6) Uani 1 1 d . . . . .
H5_4 H 0.556981 1.040897 0.206882 0.041 Uiso 1 1 calc R U . . .
C6_4 C 0.64131(17) 0.9728(2) 0.26486(8) 0.0271(5) Uani 1 1 d . . . . .
H6_4 H 0.617122 0.897234 0.260668 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.79524(15) 0.7788(2) 0.28375(8) 0.0214(5) Uani 1 1 d . . . . .
C2_5 C 0.84999(17) 0.8496(2) 0.26516(8) 0.0267(5) Uani 1 1 d . . . . .
H2_5 H 0.876113 0.915739 0.282115 0.032 Uiso 1 1 calc R U . . .
C3_5 C 0.86712(19) 0.8247(3) 0.22189(9) 0.0341(6) Uani 1 1 d . . . . .
H3_5 H 0.905316 0.873257 0.209755 0.041 Uiso 1 1 calc R U . . .
C4_5 C 0.8285(2) 0.7293(3) 0.19664(9) 0.0369(6) Uani 1 1 d . . . . .
H4_5 H 0.840444 0.711753 0.167315 0.044 Uiso 1 1 calc R U . . .
C5_5 C 0.7725(2) 0.6599(2) 0.21435(9) 0.0352(6) Uani 1 1 d . . . . .
H5_5 H 0.744976 0.595247 0.196821 0.042 Uiso 1 1 calc R U . . .
C6_5 C 0.75596(18) 0.6839(2) 0.25761(9) 0.0278(5) Uani 1 1 d . . . . .
H6_5 H 0.717535 0.635126 0.269497 0.033 Uiso 1 1 calc R U . . .
C1_6 C 0.85139(16) 0.6091(2) 0.35923(8) 0.0220(5) Uani 1 1 d . . . . .
C2_6 C 0.93087(17) 0.6121(2) 0.34463(9) 0.0253(5) Uani 1 1 d . . . . .
H2_6 H 0.953897 0.684120 0.337764 0.030 Uiso 1 1 calc R U . . .
C3_6 C 0.97617(17) 0.5114(2) 0.34012(9) 0.0298(5) Uani 1 1 d . . . . .
H3_6 H 1.029830 0.515186 0.330209 0.036 Uiso 1 1 calc R U . . .
C4_6 C 0.94396(19) 0.4055(2) 0.34991(9) 0.0314(6) Uani 1 1 d . . . . .
H4_6 H 0.975117 0.336778 0.346663 0.038 Uiso 1 1 calc R U . . .
C5_6 C 0.86566(19) 0.4008(2) 0.36451(9) 0.0303(6) Uani 1 1 d . . . . .
H5_6 H 0.843009 0.328468 0.371287 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.82041(17) 0.5014(2) 0.36925(8) 0.0256(5) Uani 1 1 d . . . . .
H6_6 H 0.767176 0.496907 0.379538 0.031 Uiso 1 1 calc R U . . .
C1_7 C 0.79868(15) 0.6508(2) 0.45568(8) 0.0205(4) Uani 1 1 d . . . . .
C2_7 C 0.72558(16) 0.5856(2) 0.46132(8) 0.0219(5) Uani 1 1 d . . . . .
C3_7 C 0.73655(16) 0.5027(2) 0.49658(9) 0.0232(5) Uani 1 1 d . . . . .
H3_7 H 0.686813 0.458160 0.499416 0.028 Uiso 1 1 calc R U . . .
C4_7 C 0.81851(17) 0.4838(2) 0.52758(8) 0.0245(5) Uani 1 1 d . . . . .
C5_7 C 0.89049(16) 0.5494(2) 0.52299(8) 0.0241(5) Uani 1 1 d . . . . .
H5_7 H 0.946683 0.538472 0.544434 0.029 Uiso 1 1 calc R U . . .
C6_7 C 0.88173(16) 0.6314(2) 0.48723(8) 0.0222(5) Uani 1 1 d . . . . .
C7_7 C 0.63390(17) 0.6047(2) 0.42917(10) 0.0294(5) Uani 1 1 d . . . . .
H7A_7 H 0.590792 0.555097 0.439005 0.044 Uiso 1 1 calc R U . . .
H7B_7 H 0.634976 0.585878 0.396887 0.044 Uiso 1 1 calc R U . . .
H7C_7 H 0.616720 0.685612 0.430844 0.044 Uiso 1 1 calc R U . . .
C8_7 C 0.82831(19) 0.3926(2) 0.56529(10) 0.0335(6) Uani 1 1 d . . . . .
H8A_7 H 0.890772 0.387409 0.582717 0.050 Uiso 1 1 calc R U . . .
H8B_7 H 0.808728 0.318005 0.550765 0.050 Uiso 1 1 calc R U . . .
H8C_7 H 0.791763 0.413445 0.586794 0.050 Uiso 1 1 calc R U . . .
C9_7 C 0.96190(16) 0.6985(2) 0.48242(9) 0.0274(5) Uani 1 1 d . . . . .
H9A_7 H 1.012488 0.680357 0.508762 0.041 Uiso 1 1 calc R U . . .
H9B_7 H 0.949049 0.781189 0.482419 0.041 Uiso 1 1 calc R U . . .
H9C_7 H 0.976384 0.677637 0.452940 0.041 Uiso 1 1 calc R U . . .
C1_8 C 1.000000 0.3316(4) 0.250000 0.0484(11) Uani 1 2 d S T P . .
H1_8 H 1.000000 0.413484 0.250001 0.058 Uiso 1 2 calc R U P . .
C2_8 C 0.9203(2) 0.2718(3) 0.24056(11) 0.0463(8) Uani 1 1 d . . . . .
H2_8 H 0.865673 0.312768 0.234188 0.056 Uiso 1 1 calc R U . . .
C3_8 C 0.9201(2) 0.1526(3) 0.24038(10) 0.0414(7) Uani 1 1 d . . . . .
H3_8 H 0.865467 0.111489 0.233707 0.050 Uiso 1 1 calc R U . . .
C4_8 C 1.000000 0.0938(4) 0.250000 0.0392(9) Uani 1 2 d S T P . .
H4_8 H 1.000000 0.011927 0.249998 0.047 Uiso 1 2 calc R U P . .
C1_9 C 0.500000 0.4388(14) 0.250000 0.179(5) Uiso 1 2 d S . P . .
H1_9 H 0.500004 0.356894 0.249999 0.215 Uiso 1 2 calc R U P . .
C2_9 C 0.4507(6) 0.4826(8) 0.2106(3) 0.152(3) Uiso 1 1 d . . . . .
H2_9 H 0.415148 0.437611 0.186067 0.183 Uiso 1 1 calc R U . . .
C3_9 C 0.4572(7) 0.6065(9) 0.2092(4) 0.190(4) Uiso 1 1 d . . . . .
H3_9 H 0.432985 0.648925 0.181355 0.228 Uiso 1 1 calc R U . . .
C4_9 C 0.500000 0.6595(10) 0.250000 0.127(3) Uiso 1 2 d S . P . .
H4_9 H 0.499999 0.741367 0.250000 0.152 Uiso 1 2 calc R U P . .
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'
B B 0.0090 0.0039 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0483
1 -1 0 0.0521
0 0 -1 0.0365
0 0 1 0.0232
-1 0 -1 0.0419
1 0 1 0.0378
-1 0 0 0.0456
1 0 0 0.0397
-1 -1 0 0.0763
1 1 0 0.0372
0 -1 -1 0.0706
0 1 1 0.0345
1 0 -1 0.0436
-1 0 1 0.0436
1 1 -1 0.0314
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
N1_1 B1_1 C4_1 117.1(2) . . ?
N1_1 B1_1 C1_7 118.1(2) . . ?
C4_1 B1_1 C1_7 124.8(2) . . ?
C1_1 N1_1 B1_1 121.45(19) . . ?
C1_1 N1_1 Au1_1 123.04(15) . . ?
B1_1 N1_1 Au1_1 115.51(15) . . ?
C8_2 P1_1 C13_2 106.20(10) . . ?
C8_2 P1_1 C1_2 108.17(11) . . ?
C13_2 P1_1 C1_2 108.47(10) . . ?
C8_2 P1_1 Au1_1 109.14(7) . . ?
C13_2 P1_1 Au1_1 107.87(7) . . ?
C1_2 P1_1 Au1_1 116.53(8) . . ?
N1_1 Au1_1 P1_1 171.73(5) . . ?
C1_1 C2_1 C3_1 119.8(2) . . ?
C1_1 C2_1 C1_4 118.2(2) . . ?
C3_1 C2_1 C1_4 122.0(2) . . ?
C4_1 C3_1 C2_1 120.9(2) . . ?
C4_1 C3_1 C1_5 120.4(2) . . ?
C2_1 C3_1 C1_5 118.7(2) . . ?
C3_1 C4_1 C1_6 121.7(2) . . ?
C3_1 C4_1 B1_1 118.2(2) . . ?
C1_6 C4_1 B1_1 120.0(2) . . ?
N1_1 C1_1 C2_1 122.3(2) . . ?
N1_1 C1_1 C1_3 116.20(19) . . ?
C2_1 C1_1 C1_3 121.5(2) . . ?
C6_2 C1_2 C2_2 111.5(2) . . ?
C6_2 C1_2 P1_1 110.71(16) . . ?
C2_2 C1_2 P1_1 114.22(16) . . ?
C3_2 C2_2 C1_2 111.8(2) . . ?
C4_2 C3_2 C2_2 110.9(2) . . ?
C3_2 C4_2 C5_2 110.7(2) . . ?
C4_2 C5_2 C6_2 111.6(2) . . ?
C5_2 C6_2 C1_2 112.0(2) . . ?
C12_2 C7_2 C8_2 110.9(2) . . ?
C7_2 C8_2 C9_2 110.70(19) . . ?
C7_2 C8_2 P1_1 115.44(16) . . ?
C9_2 C8_2 P1_1 111.20(16) . . ?
C10_2 C9_2 C8_2 111.1(2) . . ?
C11_2 C10_2 C9_2 112.3(2) . . ?
C10_2 C11_2 C12_2 110.7(2) . . ?
C11_2 C12_2 C7_2 111.3(2) . . ?
C18_2 C13_2 C14_2 110.58(19) . . ?
C18_2 C13_2 P1_1 109.55(15) . . ?
C14_2 C13_2 P1_1 110.24(15) . . ?
C15_2 C14_2 C13_2 111.59(19) . . ?
C16_2 C15_2 C14_2 111.0(2) . . ?
C15_2 C16_2 C17_2 110.1(2) . . ?
C16_2 C17_2 C18_2 111.8(2) . . ?
C17_2 C18_2 C13_2 112.4(2) . . ?
C6_3 C1_3 C2_3 119.3(2) . . ?
C6_3 C1_3 C1_1 120.1(2) . . ?
C2_3 C1_3 C1_1 120.6(2) . . ?
C3_3 C2_3 C1_3 120.5(2) . . ?
C4_3 C3_3 C2_3 119.6(3) . . ?
C5_3 C4_3 C3_3 120.3(2) . . ?
C4_3 C5_3 C6_3 120.3(3) . . ?
C1_3 C6_3 C5_3 120.1(2) . . ?
C6_4 C1_4 C2_4 118.0(2) . . ?
C6_4 C1_4 C2_1 120.5(2) . . ?
C2_4 C1_4 C2_1 121.2(2) . . ?
C3_4 C2_4 C1_4 121.1(2) . . ?
C4_4 C3_4 C2_4 120.0(3) . . ?
C5_4 C4_4 C3_4 119.6(2) . . ?
C4_4 C5_4 C6_4 120.3(2) . . ?
C5_4 C6_4 C1_4 121.0(2) . . ?
C2_5 C1_5 C6_5 118.4(2) . . ?
C2_5 C1_5 C3_1 121.4(2) . . ?
C6_5 C1_5 C3_1 120.1(2) . . ?
C1_5 C2_5 C3_5 120.8(2) . . ?
C4_5 C3_5 C2_5 120.0(3) . . ?
C5_5 C4_5 C3_5 119.6(2) . . ?
C4_5 C5_5 C6_5 120.5(3) . . ?
C5_5 C6_5 C1_5 120.6(2) . . ?
C6_6 C1_6 C2_6 117.5(2) . . ?
C6_6 C1_6 C4_1 121.0(2) . . ?
C2_6 C1_6 C4_1 121.3(2) . . ?
C3_6 C2_6 C1_6 120.9(2) . . ?
C4_6 C3_6 C2_6 120.7(2) . . ?
C3_6 C4_6 C5_6 119.3(2) . . ?
C6_6 C5_6 C4_6 120.2(2) . . ?
C5_6 C6_6 C1_6 121.4(2) . . ?
C2_7 C1_7 C6_7 118.0(2) . . ?
C2_7 C1_7 B1_1 119.7(2) . . ?
C6_7 C1_7 B1_1 122.3(2) . . ?
C3_7 C2_7 C1_7 120.4(2) . . ?
C3_7 C2_7 C7_7 119.2(2) . . ?
C1_7 C2_7 C7_7 120.5(2) . . ?
C4_7 C3_7 C2_7 121.4(2) . . ?
C5_7 C4_7 C3_7 118.6(2) . . ?
C5_7 C4_7 C8_7 121.2(2) . . ?
C3_7 C4_7 C8_7 120.1(2) . . ?
C4_7 C5_7 C6_7 121.1(2) . . ?
C5_7 C6_7 C1_7 120.5(2) . . ?
C5_7 C6_7 C9_7 119.6(2) . . ?
C1_7 C6_7 C9_7 119.9(2) . . ?
C2_8 C1_8 C2_8 119.9(5) 2_755 . ?
C3_8 C2_8 C1_8 120.2(3) . . ?
C4_8 C3_8 C2_8 119.4(3) . . ?
C3_8 C4_8 C3_8 120.9(5) . 2_755 ?
C2_9 C1_9 C2_9 134.8(17) . 2_655 ?
C1_9 C2_9 C3_9 112.3(12) . . ?
C4_9 C3_9 C2_9 116.4(12) . . ?
C3_9 C4_9 C3_9 126.5(14) 2_655 . ?
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
B1_1 N1_1 1.428(3) . ?
B1_1 C4_1 1.523(3) . ?
B1_1 C1_7 1.592(3) . ?
N1_1 C1_1 1.361(3) . ?
N1_1 Au1_1 2.0612(18) . ?
P1_1 C8_2 1.846(2) . ?
P1_1 C13_2 1.846(2) . ?
P1_1 C1_2 1.852(2) . ?
P1_1 Au1_1 2.2440(6) . ?
C2_1 C1_1 1.390(3) . ?
C2_1 C3_1 1.435(3) . ?
C2_1 C1_4 1.495(3) . ?
C3_1 C4_1 1.390(3) . ?
C3_1 C1_5 1.503(3) . ?
C4_1 C1_6 1.490(3) . ?
C1_1 C1_3 1.497(3) . ?
C1_2 C6_2 1.538(3) . ?
C1_2 C2_2 1.541(3) . ?
C2_2 C3_2 1.527(3) . ?
C3_2 C4_2 1.523(4) . ?
C4_2 C5_2 1.528(4) . ?
C5_2 C6_2 1.530(3) . ?
C7_2 C12_2 1.530(3) . ?
C7_2 C8_2 1.531(3) . ?
C8_2 C9_2 1.539(3) . ?
C9_2 C10_2 1.537(3) . ?
C10_2 C11_2 1.522(4) . ?
C11_2 C12_2 1.526(4) . ?
C13_2 C18_2 1.539(3) . ?
C13_2 C14_2 1.542(3) . ?
C14_2 C15_2 1.525(3) . ?
C15_2 C16_2 1.522(3) . ?
C16_2 C17_2 1.526(3) . ?
C17_2 C18_2 1.532(3) . ?
C1_3 C6_3 1.388(3) . ?
C1_3 C2_3 1.396(3) . ?
C2_3 C3_3 1.388(3) . ?
C3_3 C4_3 1.386(4) . ?
C4_3 C5_3 1.380(4) . ?
C5_3 C6_3 1.389(4) . ?
C1_4 C6_4 1.395(3) . ?
C1_4 C2_4 1.398(3) . ?
C2_4 C3_4 1.390(3) . ?
C3_4 C4_4 1.387(4) . ?
C4_4 C5_4 1.386(4) . ?
C5_4 C6_4 1.388(4) . ?
C1_5 C2_5 1.389(3) . ?
C1_5 C6_5 1.394(3) . ?
C2_5 C3_5 1.396(3) . ?
C3_5 C4_5 1.384(4) . ?
C4_5 C5_5 1.379(4) . ?
C5_5 C6_5 1.389(4) . ?
C1_6 C6_6 1.396(3) . ?
C1_6 C2_6 1.405(3) . ?
C2_6 C3_6 1.387(3) . ?
C3_6 C4_6 1.383(4) . ?
C4_6 C5_6 1.388(4) . ?
C5_6 C6_6 1.387(3) . ?
C1_7 C2_7 1.408(3) . ?
C1_7 C6_7 1.408(3) . ?
C2_7 C3_7 1.395(3) . ?
C2_7 C7_7 1.517(3) . ?
C3_7 C4_7 1.387(4) . ?
C4_7 C5_7 1.386(3) . ?
C4_7 C8_7 1.514(3) . ?
C5_7 C6_7 1.401(3) . ?
C6_7 C9_7 1.505(3) . ?
C1_8 C2_8 1.385(4) 2_755 ?
C1_8 C2_8 1.385(4) . ?
C2_8 C3_8 1.383(5) . ?
C3_8 C4_8 1.382(4) . ?
C1_9 C2_9 1.322(10) . ?
C1_9 C2_9 1.322(10) 2_655 ?
C2_9 C3_9 1.442(11) . ?
C3_9 C4_9 1.367(11) . ?
