#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:29:49 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127697.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_7127697
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         'C47 H38 Au B N6, C H2 Cl2'
_chemical_formula_sum            'C48 H40 Au B Cl2 N6'
_chemical_formula_weight         979.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1586(7)
_cell_length_b                   17.0373(10)
_cell_length_c                   18.2948(10)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.39
_cell_volume                     4101.5(4)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36358
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2007/4 (Bruker,2007/4) was used for absorption correction. wR2(int) was 0.0977 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.8393. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0242
_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)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                9625
_reflns_number_total             10115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07717h2.cif
_cod_data_source_block           dias528s
_cod_depositor_comments
'Adding full bibliography for 7127697--7127698.cif.'
_cod_database_code               7127697
_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   0.682
_shelx_estimated_absorpt_t_min   0.551
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B(H)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1.04036(2) 0.62955(2) 0.21697(2) 0.01419(5) Uani 1 1 d . . . . .
N1 N 0.8357(3) 0.6652(2) 0.1394(2) 0.0117(7) Uani 1 1 d . . . . .
N2 N 0.9101(3) 0.6093(2) 0.14605(19) 0.0131(7) Uani 1 1 d . . . . .
N3 N 0.8348(3) 0.68889(19) 0.2755(2) 0.0117(7) Uani 1 1 d . . . . .
N4 N 0.9287(3) 0.6680(2) 0.29986(19) 0.0141(8) Uani 1 1 d . . . . .
N5 N 0.8928(3) 0.7985(2) 0.18925(19) 0.0118(7) Uani 1 1 d . . . . .
N6 N 0.9948(3) 0.7882(2) 0.17828(19) 0.0126(7) Uani 1 1 d . . . . .
B B 0.8203(4) 0.7287(3) 0.1991(2) 0.0111(9) Uani 1 1 d . . . . .
H H 0.748873 0.748508 0.195803 0.013 Uiso 1 1 calc R . . . .
C1 C 0.8954(3) 0.5573(2) 0.0913(2) 0.0117(9) Uani 1 1 d . . . . .
C2 C 0.8121(3) 0.5800(2) 0.0496(2) 0.0132(9) Uani 1 1 d . . . . .
H2 H 0.785436 0.553778 0.007960 0.016 Uiso 1 1 calc R . . . .
C3 C 0.7761(3) 0.6478(2) 0.0806(2) 0.0122(9) Uani 1 1 d . . . . .
C4 C 0.9587(4) 0.4867(2) 0.0822(2) 0.0128(8) Uani 1 1 d . . . . .
C5 C 0.9936(3) 0.4434(3) 0.1418(2) 0.0152(9) Uani 1 1 d . . . . .
H5 H 0.982146 0.462107 0.189984 0.018 Uiso 1 1 calc R . . . .
C6 C 1.0449(3) 0.3731(3) 0.1313(2) 0.0192(8) Uani 1 1 d . . . . .
H6 H 1.067962 0.343862 0.172257 0.023 Uiso 1 1 calc R . . . .
C7 C 1.0625(4) 0.3454(3) 0.0612(3) 0.0210(11) Uani 1 1 d . . . . .
H7 H 1.097456 0.297201 0.054155 0.025 Uiso 1 1 calc R . . . .
C8 C 1.0289(4) 0.3881(3) 0.0016(2) 0.0213(10) Uani 1 1 d . . . . .
H8 H 1.041131 0.369250 -0.046517 0.026 Uiso 1 1 calc R . . . .
C9 C 0.9776(4) 0.4581(2) 0.0117(2) 0.0171(10) Uani 1 1 d . . . . .
H9 H 0.954917 0.487115 -0.029603 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6875(3) 0.6951(3) 0.0571(2) 0.0131(9) Uani 1 1 d . . . . .
C11 C 0.6916(4) 0.7765(3) 0.0516(2) 0.0169(9) Uani 1 1 d . . . . .
H11 H 0.751702 0.803738 0.065240 0.020 Uiso 1 1 calc R . . . .
C12 C 0.6075(4) 0.8181(3) 0.0259(3) 0.0217(10) Uani 1 1 d . . . . .
H12 H 0.610153 0.873715 0.022833 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5201(4) 0.7788(3) 0.0050(3) 0.0233(11) Uani 1 1 d . . . . .
H13 H 0.463344 0.807400 -0.012882 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5157(3) 0.6971(3) 0.0103(2) 0.0207(10) Uani 1 1 d . . . . .
H14 H 0.455832 0.669780 -0.003720 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5987(3) 0.6564(3) 0.0360(2) 0.0174(9) Uani 1 1 d . . . . .
H15 H 0.595579 0.600840 0.039341 0.021 Uiso 1 1 calc R . . . .
C16 C 0.9185(3) 0.6452(2) 0.3703(2) 0.0142(9) Uani 1 1 d . . . . .
C17 C 0.8168(3) 0.6524(2) 0.3905(2) 0.0144(9) Uani 1 1 d . . . . .
H17 H 0.788081 0.640926 0.436960 0.017 Uiso 1 1 calc R . . . .
C18 C 0.7665(3) 0.6796(2) 0.3299(2) 0.0141(9) Uani 1 1 d . . . . .
C19 C 1.0061(3) 0.6227(3) 0.4161(2) 0.0151(8) Uani 1 1 d . . . . .
C20 C 1.1004(4) 0.6600(3) 0.4098(3) 0.0182(10) Uani 1 1 d . . . . .
H20 H 1.109632 0.700029 0.374268 0.022 Uiso 1 1 calc R . . . .
C21 C 1.1808(4) 0.6389(3) 0.4550(3) 0.0219(10) Uani 1 1 d . . . . .
H21 H 1.244613 0.664393 0.450001 0.026 Uiso 1 1 calc R . . . .
C22 C 1.1684(4) 0.5812(3) 0.5069(3) 0.0243(11) Uani 1 1 d . . . . .
H22 H 1.223673 0.567018 0.537539 0.029 Uiso 1 1 calc R . . . .
C23 C 1.0749(4) 0.5436(3) 0.5145(3) 0.0235(11) Uani 1 1 d . . . . .
H23 H 1.066406 0.503849 0.550451 0.028 Uiso 1 1 calc R . . . .
C24 C 0.9941(4) 0.5643(3) 0.4694(2) 0.0190(10) Uani 1 1 d . . . . .
H24 H 0.930403 0.538745 0.474811 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6561(3) 0.6969(2) 0.3223(2) 0.0145(9) Uani 1 1 d . . . . .
C26 C 0.5995(4) 0.6684(3) 0.2640(2) 0.0179(10) Uani 1 1 d . . . . .
H26 H 0.631223 0.637237 0.227439 0.022 Uiso 1 1 calc R . . . .
C27 C 0.4960(4) 0.6854(3) 0.2589(3) 0.0237(11) Uani 1 1 d . . . . .
H27 H 0.457248 0.665734 0.219077 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4500(4) 0.7307(3) 0.3118(3) 0.0254(11) Uani 1 1 d . . . . .
H28 H 0.379815 0.742903 0.307614 0.030 Uiso 1 1 calc R . . . .
C29 C 0.5045(4) 0.7587(3) 0.3708(3) 0.0243(11) Uani 1 1 d . . . . .
H29 H 0.471944 0.789244 0.407357 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6081(4) 0.7415(3) 0.3761(3) 0.0202(10) Uani 1 1 d . . . . .
H30 H 0.646126 0.760375 0.416598 0.024 Uiso 1 1 calc R . . . .
C31 C 1.0340(3) 0.8595(2) 0.1673(2) 0.0133(8) Uani 1 1 d . . . . .
C32 C 0.9574(4) 0.9169(2) 0.1701(2) 0.0149(8) Uani 1 1 d . . . . .
H32 H 0.964853 0.971944 0.163637 0.018 Uiso 1 1 calc R . . . .
C33 C 0.8691(3) 0.8763(3) 0.1844(2) 0.0138(8) Uani 1 1 d . . . . .
C34 C 1.1435(3) 0.8705(3) 0.1563(2) 0.0142(8) Uani 1 1 d . . . . .
C35 C 1.2064(4) 0.8067(3) 0.1397(2) 0.0171(9) Uani 1 1 d . . . . .
H35 H 1.177338 0.756096 0.133302 0.021 Uiso 1 1 calc R . . . .
C36 C 1.3100(4) 0.8162(3) 0.1325(2) 0.0181(10) Uani 1 1 d . . . . .
H36 H 1.351498 0.772064 0.121657 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3542(3) 0.8894(3) 0.1409(2) 0.0193(10) Uani 1 1 d . . . . .
H37 H 1.425792 0.895401 0.136950 0.023 Uiso 1 1 calc R . . . .
C38 C 1.2929(4) 0.9539(3) 0.1552(3) 0.0201(10) Uani 1 1 d . . . . .
H38 H 1.322360 1.004562 0.159943 0.024 Uiso 1 1 calc R . . . .
C39 C 1.1887(3) 0.9447(3) 0.1625(2) 0.0157(9) Uani 1 1 d . . . . .
H39 H 1.147349 0.989252 0.171939 0.019 Uiso 1 1 calc R . . . .
C40 C 0.7663(3) 0.9096(2) 0.1968(2) 0.0135(9) Uani 1 1 d . . . . .
C41 C 0.7100(3) 0.8916(3) 0.2590(2) 0.0173(9) Uani 1 1 d . . . . .
H41 H 0.735857 0.855205 0.293678 0.021 Uiso 1 1 calc R . . . .
C42 C 0.6159(4) 0.9270(3) 0.2704(3) 0.0206(10) Uani 1 1 d . . . . .
H42 H 0.577214 0.914057 0.312603 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5784(3) 0.9807(3) 0.2206(3) 0.0228(10) Uani 1 1 d . . . . .
H43 H 0.514399 1.004929 0.228856 0.027 Uiso 1 1 calc R . . . .
C44 C 0.6338(4) 0.9991(3) 0.1592(3) 0.0246(11) Uani 1 1 d . . . . .
H44 H 0.607922 1.036121 0.125058 0.029 Uiso 1 1 calc R . . . .
C45 C 0.7273(4) 0.9638(3) 0.1468(3) 0.0185(10) Uani 1 1 d . . . . .
H45 H 0.764971 0.976546 0.104153 0.022 Uiso 1 1 calc R . . . .
C46 C 1.1799(4) 0.5925(3) 0.1732(3) 0.0238(11) Uani 1 1 d . . . . .
H46A H 1.190671 0.535152 0.169404 0.029 Uiso 1 1 calc R . . . .
H46B H 1.206052 0.622353 0.130763 0.029 Uiso 1 1 calc R . . . .
C47 C 1.1944(3) 0.6266(3) 0.2428(2) 0.0224(10) Uani 1 1 d . . . . .
H47A H 1.230138 0.677669 0.244091 0.027 Uiso 1 1 calc R . . . .
H47B H 1.214773 0.590558 0.282692 0.027 Uiso 1 1 calc R . . . .
C48 C 0.2686(4) 0.9040(3) 0.3334(3) 0.0237(11) Uani 1 1 d . . . . .
H48A H 0.284357 0.871810 0.289744 0.028 Uiso 1 1 calc R . . . .
H48B H 0.206594 0.934839 0.322652 0.028 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24466(10) 0.84108(8) 0.40858(7) 0.0284(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36976(10) 0.96824(8) 0.35031(8) 0.0311(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
N2 Au N4 86.12(13) . . ?
C46 Au N2 114.40(17) . . ?
C46 Au N4 158.71(17) . . ?
C47 Au N2 153.88(16) . . ?
C47 Au N4 119.91(16) . . ?
C47 Au C46 39.49(18) . . ?
N2 N1 B 121.0(3) . . ?
C3 N1 N2 109.2(3) . . ?
C3 N1 B 129.2(4) . . ?
N1 N2 Au 120.3(3) . . ?
C1 N2 Au 131.2(3) . . ?
C1 N2 N1 106.7(3) . . ?
N4 N3 B 121.1(3) . . ?
C18 N3 N4 109.4(3) . . ?
C18 N3 B 128.9(4) . . ?
N3 N4 Au 117.1(3) . . ?
C16 N4 Au 129.4(3) . . ?
C16 N4 N3 107.3(3) . . ?
N6 N5 B 121.9(3) . . ?
C33 N5 N6 109.8(4) . . ?
C33 N5 B 128.1(4) . . ?
C31 N6 N5 106.6(4) . . ?
N1 B N3 108.1(3) . . ?
N1 B H 108.4 . . ?
N3 B H 108.4 . . ?
N5 B N1 112.1(3) . . ?
N5 B N3 111.4(3) . . ?
N5 B H 108.4 . . ?
N2 C1 C2 109.8(4) . . ?
N2 C1 C4 122.6(4) . . ?
C2 C1 C4 127.6(4) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 C1 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
N1 C3 C2 108.1(4) . . ?
N1 C3 C10 124.2(4) . . ?
C2 C3 C10 127.7(4) . . ?
C5 C4 C1 122.0(4) . . ?
C5 C4 C9 118.5(4) . . ?
C9 C4 C1 119.2(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C3 122.2(4) . . ?
C11 C10 C15 118.9(4) . . ?
C15 C10 C3 118.8(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
N4 C16 C17 108.8(4) . . ?
N4 C16 C19 122.6(4) . . ?
C17 C16 C19 128.5(4) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 C16 106.2(4) . . ?
C18 C17 H17 126.9 . . ?
N3 C18 C17 108.3(4) . . ?
N3 C18 C25 123.8(4) . . ?
C17 C18 C25 127.9(4) . . ?
C20 C19 C16 121.8(4) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 C16 119.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C18 121.8(4) . . ?
C26 C25 C30 119.3(4) . . ?
C30 C25 C18 118.9(4) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.4(5) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N6 C31 C32 110.5(4) . . ?
N6 C31 C34 121.1(4) . . ?
C32 C31 C34 128.4(4) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.2(4) . . ?
C33 C32 H32 127.4 . . ?
N5 C33 C32 107.9(4) . . ?
N5 C33 C40 124.7(4) . . ?
C32 C33 C40 127.3(4) . . ?
C35 C34 C31 120.7(4) . . ?
C35 C34 C39 117.9(4) . . ?
C39 C34 C31 121.4(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C33 121.7(4) . . ?
C41 C40 C45 119.0(4) . . ?
C45 C40 C33 119.1(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
Au C46 H46A 116.7 . . ?
Au C46 H46B 116.7 . . ?
H46A C46 H46B 113.7 . . ?
C47 C46 Au 69.6(3) . . ?
C47 C46 H46A 116.7 . . ?
C47 C46 H46B 116.7 . . ?
Au C47 H47A 116.5 . . ?
Au C47 H47B 116.5 . . ?
C46 C47 Au 70.9(3) . . ?
C46 C47 H47A 116.5 . . ?
C46 C47 H47B 116.5 . . ?
H47A C47 H47B 113.5 . . ?
H48A C48 H48B 107.9 . . ?
Cl1 C48 H48A 109.2 . . ?
Cl1 C48 H48B 109.2 . . ?
Cl2 C48 H48A 109.2 . . ?
Cl2 C48 H48B 109.2 . . ?
Cl2 C48 Cl1 112.1(3) . . ?
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 2.177(4) . ?
Au N4 2.211(3) . ?
Au C46 2.100(5) . ?
Au C47 2.082(4) . ?
N1 N2 1.372(5) . ?
N1 B 1.550(6) . ?
N1 C3 1.365(5) . ?
N2 C1 1.351(5) . ?
N3 N4 1.361(5) . ?
N3 B 1.564(5) . ?
N3 C18 1.351(5) . ?
N4 C16 1.353(5) . ?
N5 N6 1.368(5) . ?
N5 B 1.536(6) . ?
N5 C33 1.365(6) . ?
N6 C31 1.336(5) . ?
B H 1.0000 . ?
C1 C2 1.391(6) . ?
C1 C4 1.473(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(6) . ?
C3 C10 1.481(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.402(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(6) . ?
C10 C15 1.396(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 C19 1.475(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 C25 1.488(6) . ?
C19 C20 1.400(6) . ?
C19 C24 1.401(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C30 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(6) . ?
C31 C34 1.467(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 C40 1.485(6) . ?
C34 C35 1.400(6) . ?
C34 C39 1.401(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 C45 1.398(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(7) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.413(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 Cl1 1.772(5) . ?
C48 Cl2 1.752(5) . ?
