#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:29:49 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127698.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_7127698
loop_
_publ_author_name
'Wu, Jiang'
'Noonikara-Poyil, Anurag'
'Muñoz-Castro, Alvaro'
'Dias, H. V. Rasika'
_publ_section_title
;
 Gold(I) ethylene complexes supported by electron-rich scorpionates.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              978
_journal_page_last               981
_journal_paper_doi               10.1039/d0cc07717h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C35 H62 Au B N6'
_chemical_formula_sum            'C35 H62 Au B N6'
_chemical_formula_weight         774.68
_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     dual
_audit_creation_date             2020-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                104.587(3)
_cell_angle_beta                 92.945(3)
_cell_angle_gamma                102.963(3)
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   10.623(2)
_cell_length_c                   18.198(4)
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.43
_cell_volume                     1899.1(7)
_computing_cell_refinement       'SAINT V7.16B (?, 2016)'
_computing_data_reduction        'SAINT V7.16B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16099
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.043
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.0818
_exptl_absorpt_correction_T_min  0.0445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0746 before and 0.0273 after correction. The Ratio of minimum to maximum transmission is 0.6912. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.547
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+2.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7703
_reflns_number_total             7977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07717h2.cif
_cod_data_source_block           dias482m_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127697--7127698.cif.'
_cod_original_cell_volume        1899.2(7)
_cod_database_code               7127698
_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_max   0.800
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B(H)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C24(H24)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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
Au Au 0.49397(2) 0.49324(2) 0.24280(2) 0.02146(6) Uani 1 1 d . . . . .
N1 N 0.7770(3) 0.5953(3) 0.31723(15) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.6531(3) 0.5927(3) 0.33962(15) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.6968(3) 0.3456(3) 0.26712(15) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.5691(3) 0.3152(3) 0.23378(15) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.7625(3) 0.4960(3) 0.17518(15) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.7198(3) 0.6115(3) 0.17801(15) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.6638(3) 0.7036(3) 0.39685(18) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.7941(3) 0.7803(3) 0.40998(19) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.828476 0.863627 0.447253 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8636(3) 0.7109(3) 0.35792(18) 0.0205(6) Uani 1 1 d . . . . .
C4 C 0.5494(3) 0.7339(3) 0.43983(19) 0.0252(7) Uani 1 1 d . . . . .
C5 C 0.4373(3) 0.6086(3) 0.4296(2) 0.0283(7) Uani 1 1 d . . . . .
H5A H 0.398435 0.576287 0.376098 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.369788 0.630693 0.462419 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.471882 0.538484 0.443762 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.4981(4) 0.8413(3) 0.4120(2) 0.0331(8) Uani 1 1 d . . . . .
H6A H 0.471845 0.809026 0.356762 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.567894 0.924403 0.423459 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.421887 0.858667 0.438242 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.5989(4) 0.7898(4) 0.5253(2) 0.0373(9) Uani 1 1 d . . . . .
H7A H 0.525244 0.806802 0.554120 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.666600 0.873896 0.533610 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.636609 0.724552 0.542889 0.056 Uiso 1 1 calc GR . . . .
C8 C 1.0079(3) 0.7552(3) 0.34600(19) 0.0227(6) Uani 1 1 d . . . . .
C9 C 1.0238(3) 0.7457(4) 0.2611(2) 0.0286(7) Uani 1 1 d . . . . .
H9A H 0.991952 0.652141 0.230814 0.043 Uiso 1 1 calc GR . . . .
H9B H 1.116962 0.778135 0.255570 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.972508 0.800926 0.243109 0.043 Uiso 1 1 calc GR . . . .
C10 C 1.0944(3) 0.6738(4) 0.3746(2) 0.0279(7) Uani 1 1 d . . . . .
H10A H 1.084480 0.678685 0.428449 0.042 Uiso 1 1 calc GR . . . .
H10B H 1.186865 0.710943 0.369459 0.042 Uiso 1 1 calc GR . . . .
H10C H 1.067012 0.579948 0.344163 0.042 Uiso 1 1 calc GR . . . .
C11 C 1.0614(4) 0.9029(3) 0.3916(2) 0.0324(8) Uani 1 1 d . . . . .
H11A H 1.008103 0.957718 0.374957 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.153089 0.934038 0.382575 0.049 Uiso 1 1 calc GR . . . .
H11C H 1.057266 0.911084 0.446191 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.5079(3) 0.1954(3) 0.24398(18) 0.0206(6) Uani 1 1 d . . . . .
C13 C 0.5960(3) 0.1514(3) 0.28536(18) 0.0230(6) Uani 1 1 d . . . . .
H13 H 0.578484 0.070389 0.300414 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7144(3) 0.2484(3) 0.30046(17) 0.0206(6) Uani 1 1 d . . . . .
C15 C 0.3671(3) 0.1241(3) 0.21053(19) 0.0240(6) Uani 1 1 d . . . . .
C16 C 0.3419(4) -0.0242(4) 0.2122(2) 0.0333(8) Uani 1 1 d . . . . .
H16A H 0.406735 -0.065291 0.184834 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.252992 -0.072597 0.187534 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.349856 -0.028558 0.265348 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.2700(4) 0.1879(4) 0.2581(2) 0.0328(8) Uani 1 1 d . . . . .
H17A H 0.282889 0.181156 0.310582 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.179640 0.140752 0.235644 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.285510 0.282547 0.258542 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.3449(4) 0.1269(4) 0.1273(2) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.365608 0.220128 0.124564 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.252635 0.083819 0.107114 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.402194 0.078514 0.096916 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.8372(3) 0.2511(3) 0.34990(18) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.8044(4) 0.1357(3) 0.3883(2) 0.0286(7) Uani 1 1 d . . . . .
H20A H 0.732232 0.146956 0.419586 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.882333 0.136978 0.420895 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.777713 0.049746 0.348963 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9520(4) 0.2306(4) 0.3034(2) 0.0291(7) Uani 1 1 d . . . . .
H21A H 0.924241 0.146289 0.262751 0.044 Uiso 1 1 calc GR . . . .
H21B H 1.026396 0.226945 0.336935 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.978781 0.305419 0.280575 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.8767(3) 0.3832(3) 0.41391(19) 0.0257(7) Uani 1 1 d . . . . .
H22A H 0.891969 0.459122 0.391345 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.957558 0.385921 0.444432 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.805836 0.388744 0.446738 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.7224(3) 0.6296(3) 0.10876(18) 0.0218(6) Uani 1 1 d . . . . .
C24 C 0.7654(3) 0.5262(3) 0.05902(18) 0.0231(6) Uani 1 1 d . . . . .
H24 H 0.774777 0.515560 0.006317 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7909(3) 0.4435(3) 0.10282(18) 0.0210(6) Uani 1 1 d . . . . .
C26 C 0.6889(4) 0.7522(3) 0.09194(19) 0.0251(7) Uani 1 1 d . . . . .
C27 C 0.5514(4) 0.7140(4) 0.0466(2) 0.0306(7) Uani 1 1 d . . . . .
H27A H 0.548720 0.644170 -0.000725 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.533155 0.793319 0.034257 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.484928 0.680352 0.077537 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.6926(4) 0.8596(3) 0.1668(2) 0.0307(7) Uani 1 1 d . . . . .
H28A H 0.632934 0.821436 0.199628 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.664624 0.935482 0.155475 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.782483 0.890653 0.192987 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.7924(4) 0.8089(4) 0.0439(2) 0.0317(8) Uani 1 1 d . . . . .
H29A H 0.879893 0.835704 0.073094 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.771364 0.887096 0.031609 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.791914 0.739925 -0.003487 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.8445(3) 0.3198(3) 0.07597(19) 0.0233(6) Uani 1 1 d . . . . .
C31 C 0.7603(4) 0.1979(3) 0.0966(2) 0.0356(9) Uani 1 1 d . . . . .
H31A H 0.767395 0.214494 0.152333 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.791737 0.118065 0.074111 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.668067 0.183490 0.076635 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.9882(4) 0.3489(4) 0.1110(2) 0.0316(8) Uani 1 1 d . . . . .
H32A H 1.041408 0.425291 0.096455 0.047 Uiso 1 1 calc GR . . . .
H32B H 1.022791 0.269816 0.092167 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.991909 0.370300 0.166850 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.8423(4) 0.2837(3) -0.0116(2) 0.0292(7) Uani 1 1 d . . . . .
H33A H 0.751883 0.267436 -0.035281 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.874458 0.202577 -0.029057 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.899009 0.358001 -0.026284 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.3674(4) 0.6100(4) 0.2182(2) 0.0295(7) Uani 1 1 d . . . . .
H34A H 0.300546 0.625744 0.253603 0.035 Uiso 1 1 calc R . . . .
H34B H 0.408020 0.689458 0.200811 0.035 Uiso 1 1 calc R . . . .
C35 C 0.3391(4) 0.4846(4) 0.1631(2) 0.0303(7) Uani 1 1 d . . . . .
H35A H 0.361316 0.485302 0.110948 0.036 Uiso 1 1 calc R . . . .
H35B H 0.253965 0.421661 0.163679 0.036 Uiso 1 1 calc R . . . .
B B 0.7942(4) 0.4725(3) 0.2547(2) 0.0198(7) Uani 1 1 d . . . . .
H H 0.886934 0.463722 0.260659 0.024 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Au N2 85.59(10) . . ?
C34 Au N2 116.70(12) . . ?
C34 Au N4 157.63(13) . . ?
C35 Au N2 155.54(13) . . ?
C35 Au N4 118.71(12) . . ?
C35 Au C34 39.20(14) . . ?
N2 N1 B 117.7(2) . . ?
C3 N1 N2 109.9(2) . . ?
C3 N1 B 132.3(3) . . ?
N1 N2 Au 112.47(19) . . ?
C1 N2 Au 129.5(2) . . ?
C1 N2 N1 107.1(3) . . ?
N4 N3 B 117.1(2) . . ?
C14 N3 N4 110.0(2) . . ?
C14 N3 B 132.7(3) . . ?
N3 N4 Au 112.46(18) . . ?
C12 N4 Au 128.8(2) . . ?
C12 N4 N3 107.0(3) . . ?
N6 N5 B 114.8(2) . . ?
C25 N5 N6 109.7(2) . . ?
C25 N5 B 134.0(3) . . ?
C23 N6 N5 106.8(3) . . ?
N2 C1 C2 109.3(3) . . ?
N2 C1 C4 123.2(3) . . ?
C2 C1 C4 127.5(3) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C3 C2 106.9(3) . . ?
N1 C3 C8 125.7(3) . . ?
C2 C3 C8 127.5(3) . . ?
C1 C4 C5 112.2(3) . . ?
C1 C4 C6 109.2(3) . . ?
C1 C4 C7 108.5(3) . . ?
C5 C4 C6 109.9(3) . . ?
C5 C4 C7 108.1(3) . . ?
C7 C4 C6 108.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 111.4(3) . . ?
C3 C8 C10 112.8(3) . . ?
C3 C8 C11 108.5(3) . . ?
C10 C8 C9 108.9(3) . . ?
C11 C8 C9 107.7(3) . . ?
C11 C8 C10 107.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 109.1(3) . . ?
N4 C12 C15 122.5(3) . . ?
C13 C12 C15 128.3(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(3) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 106.9(3) . . ?
N3 C14 C19 126.4(3) . . ?
C13 C14 C19 126.5(3) . . ?
C12 C15 C16 108.9(3) . . ?
C12 C15 C17 110.6(3) . . ?
C12 C15 C18 110.4(3) . . ?
C17 C15 C16 108.2(3) . . ?
C18 C15 C16 108.1(3) . . ?
C18 C15 C17 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 108.6(3) . . ?
C14 C19 C21 112.5(3) . . ?
C14 C19 C22 109.8(3) . . ?
C21 C19 C20 107.4(3) . . ?
C21 C19 C22 111.0(3) . . ?
C22 C19 C20 107.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 110.5(3) . . ?
N6 C23 C26 121.2(3) . . ?
C24 C23 C26 128.2(3) . . ?
C23 C24 H24 127.1 . . ?
C25 C24 C23 105.8(3) . . ?
C25 C24 H24 127.1 . . ?
N5 C25 C24 107.2(3) . . ?
N5 C25 C30 126.5(3) . . ?
C24 C25 C30 126.2(3) . . ?
C23 C26 C27 110.6(3) . . ?
C23 C26 C28 110.1(3) . . ?
C23 C26 C29 108.3(3) . . ?
C27 C26 C29 109.1(3) . . ?
C28 C26 C27 109.5(3) . . ?
C28 C26 C29 109.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 111.5(3) . . ?
C25 C30 C32 110.0(3) . . ?
C25 C30 C33 109.5(3) . . ?
C31 C30 C32 110.1(3) . . ?
C31 C30 C33 107.7(3) . . ?
C32 C30 C33 108.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Au C34 H34A 116.7 . . ?
Au C34 H34B 116.7 . . ?
H34A C34 H34B 113.7 . . ?
C35 C34 Au 69.6(2) . . ?
C35 C34 H34A 116.7 . . ?
C35 C34 H34B 116.7 . . ?
Au C35 H35A 116.5 . . ?
Au C35 H35B 116.5 . . ?
C34 C35 Au 71.2(2) . . ?
C34 C35 H35A 116.5 . . ?
C34 C35 H35B 116.5 . . ?
H35A C35 H35B 113.5 . . ?
N1 B N3 106.7(2) . . ?
N1 B N5 107.8(2) . . ?
N1 B H 109.9 . . ?
N3 B H 109.9 . . ?
N5 B N3 112.6(3) . . ?
N5 B H 109.9 . . ?
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
Au N2 2.230(3) . ?
Au N4 2.180(3) . ?
Au C34 2.112(3) . ?
Au C35 2.092(3) . ?
N1 N2 1.378(4) . ?
N1 C3 1.362(4) . ?
N1 B 1.551(4) . ?
N2 C1 1.341(4) . ?
N3 N4 1.374(4) . ?
N3 C14 1.364(4) . ?
N3 B 1.572(4) . ?
N4 C12 1.353(4) . ?
N5 N6 1.387(4) . ?
N5 C25 1.371(4) . ?
N5 B 1.562(4) . ?
N6 C23 1.323(4) . ?
C1 C2 1.399(5) . ?
C1 C4 1.515(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C8 1.523(4) . ?
C4 C5 1.529(5) . ?
C4 C6 1.545(5) . ?
C4 C7 1.535(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.542(5) . ?
C8 C10 1.541(5) . ?
C8 C11 1.538(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(4) . ?
C12 C15 1.515(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.545(5) . ?
C15 C17 1.533(5) . ?
C15 C18 1.529(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.542(4) . ?
C19 C21 1.531(5) . ?
C19 C22 1.537(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(4) . ?
C23 C26 1.519(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C30 1.523(4) . ?
C26 C27 1.539(5) . ?
C26 C28 1.533(5) . ?
C26 C29 1.541(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.537(5) . ?
C30 C32 1.538(5) . ?
C30 C33 1.541(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.410(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
B H 1.0000 . ?
