#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:43:59 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704144.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_7704144
loop_
_publ_author_name
'Ángel-Jijón, Carlos'
'Rendón-Nava, David'
'Vazques-Pérez, Jose M'
'Álvarez-Hernández, Alejandro'
'Mendoza-Espinosa, Daniel'
'Salazar-Pereda, Verónica'
_publ_section_title
;
 NHC-Au(i) complexes bearing trispyrazolyl borate (Tp) ligands: efficient
 platforms for bimetallic species.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6199
_journal_page_last               6204
_journal_paper_doi               10.1039/d0dt00908c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H46 Au B N8'
_chemical_formula_sum            'C36 H46 Au B N8'
_chemical_formula_weight         798.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                92.925(3)
_cell_angle_beta                 97.466(3)
_cell_angle_gamma                115.809(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7562(4)
_cell_length_b                   12.2016(4)
_cell_length_c                   16.3263(5)
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7220
_cell_measurement_theta_min      3.5470
_cell_volume                     1898.68(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   66.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00   14.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  -65.00   44.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   31.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   32.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega  -50.00   45.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -80.0000  -55.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0489845000
_diffrn_orient_matrix_UB_12      0.0177682000
_diffrn_orient_matrix_UB_13      0.0375289000
_diffrn_orient_matrix_UB_21      -0.0178395000
_diffrn_orient_matrix_UB_22      -0.0624885000
_diffrn_orient_matrix_UB_23      0.0039363000
_diffrn_orient_matrix_UB_31      0.0529726000
_diffrn_orient_matrix_UB_32      0.0032627000
_diffrn_orient_matrix_UB_33      -0.0228976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0125P)²+1.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7859
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00908c2.cif
_cod_data_source_block           dme-43
_cod_depositor_comments
'Adding full bibliography for 7704142--7704144.cif.'
_cod_original_cell_volume        1898.67(13)
_cod_database_code               7704144
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H26 N8 Au K'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), B1(H1), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C28(H28), C29(H29), C30(H30), C31(H31), C8(H8), C33(H33),
 C7(H7), C6(H6), C36(H36), C34(H34), C19(H19), C32(H32), C35(H35), C20(H20),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C23(H23a,H23b,H23c), C11(H11a,H11b,
 H11c), C12(H12a,H12b,H12c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c), C26(H26a,
 H26b,H26c)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.57611(2) 0.60729(2) 0.25464(2) 0.03978(4) Uani 1 1 d . . . . .
N3 N 0.3649(2) 0.5441(2) 0.22748(14) 0.0419(6) Uani 1 1 d . . . . .
N1 N 0.8556(2) 0.6526(2) 0.34934(14) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.8751(2) 0.7211(2) 0.23158(14) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.3011(3) 0.6169(2) 0.21218(16) 0.0480(6) Uani 1 1 d . . . . .
C1 C 0.7801(3) 0.6633(2) 0.28051(17) 0.0372(6) Uani 1 1 d . . . . .
N7 N 0.3779(3) 0.8316(2) 0.28159(18) 0.0598(7) Uani 1 1 d . . . . .
N5 N 0.3291(3) 0.7934(2) 0.12765(17) 0.0549(7) Uani 1 1 d . . . . .
C2 C 1.0082(3) 0.7456(3) 0.26938(19) 0.0479(7) Uani 1 1 d . . . . .
H2 H 1.0904 0.7843 0.2477 0.057 Uiso 1 1 calc R . . . .
C3 C 0.9964(3) 0.7030(3) 0.3432(2) 0.0521(8) Uani 1 1 d . . . . .
H3 H 1.0688 0.7065 0.3829 0.063 Uiso 1 1 calc R . . . .
N6 N 0.1984(3) 0.7870(3) 0.11547(19) 0.0683(8) Uani 1 1 d . . . . .
C4 C 0.8390(3) 0.7489(3) 0.14930(17) 0.0432(7) Uani 1 1 d . . . . .
C28 C 0.2637(3) 0.4310(3) 0.2256(2) 0.0540(8) Uani 1 1 d . . . . .
H28 H 0.2786 0.3625 0.2340 0.065 Uiso 1 1 calc R . . . .
N8 N 0.3558(4) 0.7911(3) 0.3556(2) 0.0809(10) Uani 1 1 d . . . . .
C9 C 0.7864(3) 0.6550(3) 0.08327(19) 0.0520(8) Uani 1 1 d . . . . .
C16 C 0.7958(3) 0.5916(3) 0.41844(19) 0.0507(8) Uani 1 1 d . . . . .
C29 C 0.1350(4) 0.4291(3) 0.2095(2) 0.0645(10) Uani 1 1 d . . . . .
H29 H 0.0477 0.3620 0.2053 0.077 Uiso 1 1 calc R . . . .
C30 C 0.1630(3) 0.5479(3) 0.2011(2) 0.0646(10) Uani 1 1 d . . . . .
H30 H 0.0960 0.5763 0.1895 0.078 Uiso 1 1 calc R . . . .
C5 C 0.8590(4) 0.8680(3) 0.1407(2) 0.0566(9) Uani 1 1 d . . . . .
C10 C 0.9186(4) 0.9689(3) 0.2125(2) 0.0697(11) Uani 1 1 d . . . . .
H10 H 0.9361 0.9332 0.2625 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3938(4) 0.8401(3) 0.0636(3) 0.0714(11) Uani 1 1 d . . . . .
H31 H 0.4837 0.8528 0.0574 0.086 Uiso 1 1 calc R . . . .
C17 C 0.7732(4) 0.6595(4) 0.4801(2) 0.0632(10) Uani 1 1 d . . . . .
C13 C 0.7697(4) 0.5275(3) 0.0926(2) 0.0619(9) Uani 1 1 d . . . . .
H13 H 0.8047 0.5260 0.1508 0.074 Uiso 1 1 calc R . . . .
C8 C 0.7510(4) 0.6854(4) 0.0052(2) 0.0710(11) Uani 1 1 d . . . . .
H8 H 0.7163 0.6259 -0.0407 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8107(5) 0.7941(4) 0.4806(2) 0.0751(11) Uani 1 1 d . . . . .
H22 H 0.8630 0.8230 0.4350 0.090 Uiso 1 1 calc R . . . .
C14 C 0.6165(4) 0.4317(4) 0.0725(3) 0.0843(13) Uani 1 1 d . . . . .
H14A H 0.5624 0.4545 0.1059 0.126 Uiso 1 1 calc GR . . . .
H14B H 0.6095 0.3531 0.0843 0.126 Uiso 1 1 calc GR . . . .
H14C H 0.5813 0.4274 0.0147 0.126 Uiso 1 1 calc GR . . . .
C21 C 0.7645(4) 0.4689(3) 0.4187(2) 0.0670(10) Uani 1 1 d . . . . .
C33 C 0.1864(5) 0.8308(4) 0.0443(3) 0.0798(12) Uani 1 1 d . . . . .
H33 H 0.1069 0.8374 0.0205 0.096 Uiso 1 1 calc R . . . .
C7 C 0.7662(5) 0.8007(5) -0.0050(2) 0.0851(13) Uani 1 1 d . . . . .
H7 H 0.7392 0.8179 -0.0573 0.102 Uiso 1 1 calc R . . . .
B1 B 0.3862(4) 0.7561(3) 0.2058(3) 0.0553(10) Uani 1 1 d . . . . .
H1 H 0.4844 0.7748 0.2052 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8208(5) 0.8912(4) 0.0610(3) 0.0806(12) Uani 1 1 d . . . . .
H6 H 0.8326 0.9697 0.0525 0.097 Uiso 1 1 calc R . . . .
C36 C 0.3701(5) 0.8855(4) 0.4063(3) 0.0891(14) Uani 1 1 d . . . . .
H36 H 0.3604 0.8827 0.4620 0.107 Uiso 1 1 calc R . . . .
C34 C 0.4005(5) 0.9486(4) 0.2871(3) 0.0969(16) Uani 1 1 d . . . . .
H34 H 0.4140 0.9965 0.2435 0.116 Uiso 1 1 calc R . . . .
C19 C 0.6806(5) 0.4755(5) 0.5468(3) 0.1006(16) Uani 1 1 d . . . . .
H19 H 0.6413 0.4358 0.5908 0.121 Uiso 1 1 calc R . . . .
C15 C 0.8564(4) 0.4936(4) 0.0387(3) 0.0910(14) Uani 1 1 d . . . . .
H15A H 0.8186 0.4868 -0.0189 0.136 Uiso 1 1 calc GR . . . .
H15B H 0.8535 0.4166 0.0513 0.136 Uiso 1 1 calc GR . . . .
H15C H 0.9517 0.5561 0.0499 0.136 Uiso 1 1 calc GR . . . .
C25 C 0.7915(6) 0.3980(4) 0.3512(3) 0.0929(15) Uani 1 1 d . . . . .
H25 H 0.8456 0.4570 0.3156 0.111 Uiso 1 1 calc R . . . .
C32 C 0.3059(5) 0.8655(4) 0.0097(3) 0.0900(14) Uani 1 1 d . . . . .
H32 H 0.3227 0.8990 -0.0400 0.108 Uiso 1 1 calc R . . . .
C35 C 0.4004(6) 0.9861(4) 0.3668(3) 0.1047(17) Uani 1 1 d . . . . .
H35 H 0.4175 1.0639 0.3892 0.126 Uiso 1 1 calc R . . . .
C20 C 0.7053(5) 0.4120(4) 0.4858(3) 0.0892(14) Uani 1 1 d . . . . .
H20 H 0.6826 0.3296 0.4884 0.107 Uiso 1 1 calc R . . . .
C18 C 0.7120(5) 0.5958(5) 0.5452(2) 0.0907(14) Uani 1 1 d . . . . .
H18 H 0.6929 0.6367 0.5877 0.109 Uiso 1 1 calc R . . . .
C23 C 0.6807(6) 0.8163(5) 0.4641(4) 0.129(2) Uani 1 1 d . . . . .
H23A H 0.6216 0.7672 0.4137 0.193 Uiso 1 1 calc GR . . . .
H23B H 0.7088 0.9014 0.4585 0.193 Uiso 1 1 calc GR . . . .
H23C H 0.6301 0.7942 0.5097 0.193 Uiso 1 1 calc GR . . . .
C11 C 0.8167(7) 1.0192(6) 0.2276(4) 0.143(2) Uani 1 1 d . . . . .
H11A H 0.7866 1.0440 0.1769 0.215 Uiso 1 1 calc GR . . . .
H11B H 0.8617 1.0886 0.2697 0.215 Uiso 1 1 calc GR . . . .
H11C H 0.7370 0.9569 0.2457 0.215 Uiso 1 1 calc GR . . . .
C12 C 1.0579(6) 1.0693(5) 0.2001(4) 0.148(3) Uani 1 1 d . . . . .
H12A H 1.1222 1.0352 0.1947 0.221 Uiso 1 1 calc GR . . . .
H12B H 1.0950 1.1315 0.2471 0.221 Uiso 1 1 calc GR . . . .
H12C H 1.0448 1.1047 0.1505 0.221 Uiso 1 1 calc GR . . . .
C27 C 0.6552(8) 0.3078(5) 0.2972(4) 0.156(3) Uani 1 1 d . . . . .
H27A H 0.5989 0.2488 0.3303 0.234 Uiso 1 1 calc GR . . . .
H27B H 0.6750 0.2664 0.2528 0.234 Uiso 1 1 calc GR . . . .
H27C H 0.6054 0.3511 0.2743 0.234 Uiso 1 1 calc GR . . . .
C24 C 0.9048(7) 0.8702(5) 0.5601(3) 0.155(3) Uani 1 1 d . . . . .
H24A H 0.8616 0.8377 0.6070 0.233 Uiso 1 1 calc GR . . . .
H24B H 0.9193 0.9535 0.5594 0.233 Uiso 1 1 calc GR . . . .
H24C H 0.9934 0.8676 0.5644 0.233 Uiso 1 1 calc GR . . . .
C26 C 0.8797(8) 0.3345(6) 0.3854(4) 0.157(3) Uani 1 1 d . . . . .
H26A H 0.9673 0.3947 0.4165 0.236 Uiso 1 1 calc GR . . . .
H26B H 0.8969 0.2928 0.3399 0.236 Uiso 1 1 calc GR . . . .
H26C H 0.8299 0.2762 0.4210 0.236 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 0.0033 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C1 Au1 N3 178.25(10) . . ?
N4 N3 Au1 123.83(18) . . ?
C28 N3 Au1 129.4(2) . . ?
C28 N3 N4 106.7(3) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C16 124.2(2) . . ?
C3 N1 C16 125.0(3) . . ?
C1 N2 C2 110.9(2) . . ?
C1 N2 C4 123.7(2) . . ?
C2 N2 C4 125.3(2) . . ?
N3 N4 B1 121.7(3) . . ?
C30 N4 N3 108.5(3) . . ?
C30 N4 B1 129.7(3) . . ?
N1 C1 Au1 128.5(2) . . ?
N1 C1 N2 104.7(2) . . ?
N2 C1 Au1 126.8(2) . . ?
N8 N7 B1 124.3(3) . . ?
C34 N7 N8 108.8(3) . . ?
C34 N7 B1 126.7(3) . . ?
N6 N5 B1 121.8(3) . . ?
C31 N5 N6 109.6(3) . . ?
C31 N5 B1 128.6(3) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C33 N6 N5 105.5(3) . . ?
C9 C4 N2 118.3(3) . . ?
C5 C4 N2 118.0(3) . . ?
C5 C4 C9 123.7(3) . . ?
N3 C28 H28 124.6 . . ?
N3 C28 C29 110.7(3) . . ?
C29 C28 H28 124.6 . . ?
C36 N8 N7 106.3(3) . . ?
C4 C9 C13 123.4(3) . . ?
C4 C9 C8 116.4(3) . . ?
C8 C9 C13 120.2(3) . . ?
C17 C16 N1 118.0(3) . . ?
C17 C16 C21 124.0(3) . . ?
C21 C16 N1 118.1(3) . . ?
C28 C29 H29 127.7 . . ?
C30 C29 C28 104.5(3) . . ?
C30 C29 H29 127.7 . . ?
N4 C30 C29 109.5(3) . . ?
N4 C30 H30 125.2 . . ?
C29 C30 H30 125.2 . . ?
C4 C5 C10 123.0(3) . . ?
C4 C5 C6 116.6(3) . . ?
C6 C5 C10 120.4(3) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 112.0(4) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 111.7(4) . . ?
C12 C10 H10 107.4 . . ?
N5 C31 H31 125.8 . . ?
N5 C31 C32 108.4(4) . . ?
C32 C31 H31 125.8 . . ?
C16 C17 C22 123.8(3) . . ?
C16 C17 C18 116.0(4) . . ?
C18 C17 C22 120.2(4) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 112.1(3) . . ?
C9 C13 C15 111.4(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.0(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C17 C22 H22 107.2 . . ?
C17 C22 C23 112.1(4) . . ?
C17 C22 C24 112.6(4) . . ?
C23 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C24 C22 C23 110.3(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 C25 122.7(3) . . ?
C16 C21 C20 116.8(4) . . ?
C20 C21 C25 120.5(4) . . ?
N6 C33 H33 124.2 . . ?
N6 C33 C32 111.6(4) . . ?
C32 C33 H33 124.2 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
N4 B1 H1 109.2 . . ?
N7 B1 N4 109.6(3) . . ?
N7 B1 H1 109.2 . . ?
N5 B1 N4 111.7(3) . . ?
N5 B1 N7 108.0(3) . . ?
N5 B1 H1 109.2 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
N8 C36 H36 124.3 . . ?
N8 C36 C35 111.4(4) . . ?
C35 C36 H36 124.3 . . ?
N7 C34 H34 125.6 . . ?
N7 C34 C35 108.8(4) . . ?
C35 C34 H34 125.6 . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C27 110.8(5) . . ?
C21 C25 C26 112.5(4) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.6(5) . . ?
C26 C25 H25 107.2 . . ?
C31 C32 C33 104.9(4) . . ?
C31 C32 H32 127.5 . . ?
C33 C32 H32 127.5 . . ?
C36 C35 C34 104.7(4) . . ?
C36 C35 H35 127.6 . . ?
C34 C35 H35 127.6 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 N3 2.032(2) . ?
Au1 C1 1.971(3) . ?
N3 N4 1.352(3) . ?
N3 C28 1.331(4) . ?
N1 C1 1.345(3) . ?
N1 C3 1.384(4) . ?
N1 C16 1.448(4) . ?
N2 C1 1.350(3) . ?
N2 C2 1.378(4) . ?
N2 C4 1.448(3) . ?
N4 C30 1.332(4) . ?
N4 B1 1.557(4) . ?
N7 N8 1.339(4) . ?
N7 B1 1.540(5) . ?
N7 C34 1.336(5) . ?
N5 N6 1.361(4) . ?
N5 C31 1.344(4) . ?
N5 B1 1.521(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.336(4) . ?
C3 H3 0.9300 . ?
N6 C33 1.317(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(5) . ?
N8 C36 1.323(5) . ?
C9 C13 1.505(5) . ?
C9 C8 1.397(5) . ?
C16 C17 1.383(5) . ?
C16 C21 1.384(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(5) . ?
C30 H30 0.9300 . ?
C5 C10 1.508(5) . ?
C5 C6 1.393(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.508(6) . ?
C10 C12 1.514(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.353(6) . ?
C17 C22 1.510(5) . ?
C17 C18 1.410(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.527(5) . ?
C13 C15 1.525(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.365(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.530(7) . ?
C22 C24 1.513(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C25 1.501(6) . ?
C21 C20 1.401(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(6) . ?
B1 H1 0.9800 . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.346(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.357(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(6) . ?
C19 C18 1.358(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.516(7) . ?
C25 C26 1.535(7) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
