#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:27:16 +0300 (Thu, 05 May 2022) $
#$Revision: 274967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566349.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_1566349
loop_
_publ_author_name
'Mao, Xiaofeng'
'Zhang, Jie'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 A (μ-hydrido)diborane(4) anion and its coordination chemistry with
 coinage metals.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3009
_journal_page_last               3013
_journal_paper_doi               10.1039/d2sc00318j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C55 H65 Au B2 N2'
_chemical_formula_weight         972.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.161(4)
_cell_length_b                   17.679(4)
_cell_length_c                   25.912(5)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    177(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     9694(3)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      177(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            242850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0118P)²+54.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7346
_reflns_number_total             8764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00318j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 1566346--1566349.cif.'
_cod_database_code               1566349
_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   0.309
_shelx_estimated_absorpt_t_max   0.459
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'
'-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
Au1 Au 0.48931(2) 0.71474(2) 0.62844(2) 0.02534(6) Uani 1 1 d . . . . .
N1 N 0.35917(17) 0.7884(2) 0.61225(16) 0.0338(9) Uani 1 1 d . . . . .
N2 N 0.34724(17) 0.6779(2) 0.64437(15) 0.0318(9) Uani 1 1 d . . . . .
C1 C 0.6053(2) 0.8262(3) 0.64175(19) 0.0337(10) Uani 1 1 d . . . . .
C2 C 0.6641(2) 0.8576(3) 0.6568(2) 0.0382(11) Uani 1 1 d . . . . .
C3 C 0.7144(3) 0.8117(3) 0.6837(3) 0.0597(17) Uani 1 1 d . . . . .
H3A H 0.698895 0.760069 0.689307 0.090 Uiso 1 1 calc R U . . .
H3B H 0.752516 0.810142 0.662292 0.090 Uiso 1 1 calc R U . . .
H3C H 0.724389 0.834955 0.717065 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6777(3) 0.9328(3) 0.6456(2) 0.0437(12) Uani 1 1 d . . . . .
H4A H 0.717154 0.953263 0.656200 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6360(3) 0.9781(3) 0.6199(2) 0.0489(14) Uani 1 1 d . . . . .
H5A H 0.646278 1.029454 0.612903 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5788(3) 0.9487(3) 0.6040(3) 0.0561(16) Uani 1 1 d . . . . .
H6A H 0.549485 0.979447 0.585883 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5645(2) 0.8732(3) 0.6150(2) 0.0467(13) Uani 1 1 d . . . . .
H7A H 0.525175 0.853395 0.603576 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5955(2) 0.7144(3) 0.71412(18) 0.0358(11) Uani 1 1 d . . . . .
C9 C 0.5675(3) 0.7518(4) 0.7550(2) 0.0562(15) Uani 1 1 d . . . . .
C10 C 0.5235(3) 0.8101(4) 0.7469(3) 0.0715(19) Uani 1 1 d . . . . .
H10A H 0.509075 0.829566 0.780339 0.107 Uiso 1 1 calc R U . . .
H10B H 0.543414 0.851075 0.727306 0.107 Uiso 1 1 calc R U . . .
H10C H 0.487291 0.790398 0.727578 0.107 Uiso 1 1 calc R U . . .
C11 C 0.5814(3) 0.7281(4) 0.8080(3) 0.0647(18) Uani 1 1 d . . . . .
H11A H 0.561420 0.751504 0.836696 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6236(3) 0.6720(4) 0.8144(3) 0.0649(18) Uani 1 1 d . . . . .
H12A H 0.632699 0.657007 0.848823 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6545(4) 0.6347(4) 0.7755(3) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.685104 0.596838 0.782697 0.086 Uiso 1 1 calc R U . . .
C14 C 0.6398(3) 0.6536(4) 0.7276(3) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.659105 0.626222 0.700257 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3921(2) 0.7267(3) 0.62780(17) 0.0310(10) Uani 1 1 d . . . . .
C16 C 0.2950(2) 0.7777(3) 0.6187(2) 0.0441(13) Uani 1 1 d . . . . .
H16A H 0.262469 0.812656 0.610473 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3842(2) 0.8589(3) 0.5918(2) 0.0411(12) Uani 1 1 d . . . . .
C18 C 0.3936(2) 0.9181(3) 0.6264(3) 0.0488(14) Uani 1 1 d . . . . .
C19 C 0.4106(3) 0.9876(3) 0.6044(3) 0.0659(19) Uani 1 1 d . . . . .
H19A H 0.417377 1.029883 0.626323 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4176(3) 0.9960(4) 0.5520(4) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.427584 1.044252 0.537995 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4105(3) 0.9356(4) 0.5201(3) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.417067 0.942077 0.484089 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3937(3) 0.8643(3) 0.5386(2) 0.0523(15) Uani 1 1 d . . . . .
C23 C 0.3857(3) 0.9094(4) 0.6836(3) 0.0640(17) Uani 1 1 d . . . . .
H23A H 0.394248 0.855251 0.692231 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3177(4) 0.9272(5) 0.7008(3) 0.093(3) Uani 1 1 d . . . . .
H24A H 0.314343 0.921015 0.738310 0.140 Uiso 1 1 calc R U . . .
H24B H 0.307226 0.979457 0.691505 0.140 Uiso 1 1 calc R U . . .
H24C H 0.288361 0.892554 0.683656 0.140 Uiso 1 1 calc R U . . .
C25 C 0.4330(4) 0.9576(4) 0.7141(3) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.426125 0.950150 0.751128 0.120 Uiso 1 1 calc R U . . .
H25B H 0.476161 0.942354 0.705124 0.120 Uiso 1 1 calc R U . . .
H25C H 0.426946 1.011086 0.705461 0.120 Uiso 1 1 calc R U . . .
C26 C 0.3851(3) 0.7987(4) 0.5019(2) 0.0622(17) Uani 1 1 d . . . . .
H26A H 0.383461 0.751002 0.522628 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3234(4) 0.8059(6) 0.4721(4) 0.106(3) Uani 1 1 d . . . . .
H27A H 0.318925 0.762777 0.448614 0.159 Uiso 1 1 calc R U . . .
H27B H 0.287883 0.806586 0.496346 0.159 Uiso 1 1 calc R U . . .
H27C H 0.323737 0.852970 0.452124 0.159 Uiso 1 1 calc R U . . .
C28 C 0.4400(4) 0.7930(5) 0.4644(3) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.433167 0.750037 0.441105 0.138 Uiso 1 1 calc R U . . .
H28B H 0.442829 0.839705 0.444169 0.138 Uiso 1 1 calc R U . . .
H28C H 0.479344 0.785480 0.483620 0.138 Uiso 1 1 calc R U . . .
C29 C 0.5968(2) 0.6935(3) 0.54501(18) 0.0366(11) Uani 1 1 d . . . . .
C30 C 0.5645(3) 0.6636(3) 0.5028(2) 0.0465(13) Uani 1 1 d . . . . .
C31 C 0.5098(3) 0.6115(4) 0.5094(2) 0.0563(16) Uani 1 1 d . . . . .
H31A H 0.493517 0.596755 0.475446 0.085 Uiso 1 1 calc R U . . .
H31B H 0.523382 0.566300 0.528244 0.085 Uiso 1 1 calc R U . . .
H31C H 0.476371 0.637203 0.528894 0.085 Uiso 1 1 calc R U . . .
C32 C 0.5829(3) 0.6831(4) 0.4523(2) 0.0632(18) Uani 1 1 d . . . . .
H32A H 0.560471 0.662538 0.423821 0.076 Uiso 1 1 calc R U . . .
C33 C 0.6320(3) 0.7305(4) 0.4435(2) 0.0667(19) Uani 1 1 d . . . . .
H33A H 0.644328 0.741739 0.409115 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6643(3) 0.7627(4) 0.4843(3) 0.0636(18) Uani 1 1 d . . . . .
H34A H 0.698082 0.796975 0.478285 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6468(3) 0.7441(3) 0.5339(2) 0.0483(14) Uani 1 1 d . . . . .
H35A H 0.669164 0.766217 0.561813 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5852(2) 0.5791(3) 0.61596(17) 0.0313(10) Uani 1 1 d . . . . .
C37 C 0.6406(2) 0.5362(3) 0.60606(19) 0.0371(11) Uani 1 1 d . . . . .
C38 C 0.7007(2) 0.5735(3) 0.5874(2) 0.0492(14) Uani 1 1 d . . . . .
H38A H 0.693661 0.627996 0.583532 0.074 Uiso 1 1 calc R U . . .
H38B H 0.734572 0.564763 0.612462 0.074 Uiso 1 1 calc R U . . .
H38C H 0.712841 0.551913 0.553960 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6401(3) 0.4579(3) 0.6142(2) 0.0437(12) Uani 1 1 d . . . . .
H39A H 0.677507 0.429836 0.607527 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5874(3) 0.4204(3) 0.6315(2) 0.0467(13) Uani 1 1 d . . . . .
H40A H 0.587962 0.367144 0.636184 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5337(3) 0.4615(3) 0.6418(2) 0.0442(12) Uani 1 1 d . . . . .
H41A H 0.496877 0.436529 0.653997 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5331(2) 0.5397(3) 0.63434(18) 0.0358(11) Uani 1 1 d . . . . .
H42A H 0.495617 0.566932 0.642155 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2876(2) 0.7091(3) 0.6388(2) 0.0416(12) Uani 1 1 d . . . . .
H43A H 0.248658 0.685822 0.647629 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3561(2) 0.6000(3) 0.66096(19) 0.0336(11) Uani 1 1 d . . . . .
C45 C 0.3748(2) 0.5858(3) 0.7118(2) 0.0406(12) Uani 1 1 d . . . . .
C46 C 0.3776(3) 0.5103(3) 0.7267(2) 0.0530(15) Uani 1 1 d . . . . .
H46A H 0.389842 0.498133 0.760929 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3630(3) 0.4529(3) 0.6929(3) 0.0576(17) Uani 1 1 d . . . . .
H47A H 0.364879 0.401752 0.704081 0.069 Uiso 1 1 calc R U . . .
C48 C 0.3459(3) 0.4690(3) 0.6431(3) 0.0546(15) Uani 1 1 d . . . . .
H48A H 0.336678 0.428697 0.620102 0.066 Uiso 1 1 calc R U . . .
C49 C 0.3416(2) 0.5438(3) 0.6254(2) 0.0419(12) Uani 1 1 d . . . . .
C50 C 0.3893(3) 0.6483(4) 0.7496(2) 0.0523(14) Uani 1 1 d . . . . .
H50A H 0.403228 0.693643 0.729558 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3292(4) 0.6694(6) 0.7791(3) 0.104(3) Uani 1 1 d . . . . .
H51A H 0.338692 0.709965 0.803634 0.156 Uiso 1 1 calc R U . . .
H51B H 0.296975 0.686671 0.754633 0.156 Uiso 1 1 calc R U . . .
H51C H 0.313570 0.625016 0.797774 0.156 Uiso 1 1 calc R U . . .
C52 C 0.4416(3) 0.6281(4) 0.7875(3) 0.0672(18) Uani 1 1 d . . . . .
H52A H 0.448786 0.670737 0.810911 0.101 Uiso 1 1 calc R U . . .
H52B H 0.429064 0.583496 0.807428 0.101 Uiso 1 1 calc R U . . .
H52C H 0.480495 0.617150 0.768401 0.101 Uiso 1 1 calc R U . . .
C53 C 0.3219(3) 0.5596(4) 0.5702(2) 0.0546(15) Uani 1 1 d . . . . .
H53A H 0.327897 0.614770 0.563444 0.065 Uiso 1 1 calc R U . . .
C54 C 0.2530(4) 0.5406(5) 0.5607(3) 0.082(2) Uani 1 1 d . . . . .
H54A H 0.242311 0.551627 0.524645 0.123 Uiso 1 1 calc R U . . .
H54B H 0.245826 0.486800 0.567655 0.123 Uiso 1 1 calc R U . . .
H54C H 0.226333 0.571113 0.583528 0.123 Uiso 1 1 calc R U . . .
C55 C 0.3644(4) 0.5152(5) 0.5324(3) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.408755 0.527899 0.538907 0.133 Uiso 1 1 calc R U . . .
H55B H 0.357996 0.460828 0.537443 0.133 Uiso 1 1 calc R U . . .
H55C H 0.353365 0.528838 0.496861 0.133 Uiso 1 1 calc R U . . .
B1 B 0.5877(2) 0.7393(3) 0.6549(2) 0.0321(12) Uani 1 1 d . . . . .
B2 B 0.5831(2) 0.6687(3) 0.6038(2) 0.0290(11) Uani 1 1 d . . . . .
H1A H 0.627(2) 0.702(3) 0.6306(17) 0.031(12) Uiso 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'
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
C15 Au1 B1 155.4(2) . . ?
C15 Au1 B2 156.50(19) . . ?
B1 Au1 B2 48.08(19) . . ?
C15 N1 C16 111.1(4) . . ?
C15 N1 C17 127.6(4) . . ?
C16 N1 C17 121.3(4) . . ?
C15 N2 C43 110.6(4) . . ?
C15 N2 C44 127.4(4) . . ?
C43 N2 C44 121.8(4) . . ?
C7 C1 C2 116.8(5) . . ?
C7 C1 B1 122.2(4) . . ?
C2 C1 B1 121.0(4) . . ?
C4 C2 C1 119.9(5) . . ?
C4 C2 C3 117.7(5) . . ?
C1 C2 C3 122.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.9(5) . . ?
C5 C4 H4A 119.0 . . ?
C2 C4 H4A 119.0 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C1 C7 C6 122.6(5) . . ?
C1 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C9 C8 C14 116.3(5) . . ?
C9 C8 B1 123.8(5) . . ?
C14 C8 B1 119.6(5) . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 C11 119.7(6) . . ?
C10 C9 C11 118.7(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 117.4(7) . . ?
C12 C11 H11A 121.3 . . ?
C9 C11 H11A 121.3 . . ?
C11 C12 C13 125.5(7) . . ?
C11 C12 H12A 117.2 . . ?
C13 C12 H12A 117.2 . . ?
C14 C13 C12 117.2(8) . . ?
C14 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
C13 C14 C8 123.9(7) . . ?
C13 C14 H14A 118.1 . . ?
C8 C14 H14A 118.1 . . ?
N2 C15 N1 104.3(4) . . ?
N2 C15 Au1 129.0(3) . . ?
N1 C15 Au1 126.6(3) . . ?
C43 C16 N1 106.7(4) . . ?
C43 C16 H16A 126.6 . . ?
N1 C16 H16A 126.6 . . ?
C18 C17 C22 124.3(5) . . ?
C18 C17 N1 117.6(5) . . ?
C22 C17 N1 118.0(5) . . ?
C17 C18 C19 115.8(6) . . ?
C17 C18 C23 122.9(5) . . ?
C19 C18 C23 121.3(6) . . ?
C20 C19 C18 121.6(7) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 122.0(7) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C21 C22 C17 116.0(6) . . ?
C21 C22 C26 120.5(6) . . ?
C17 C22 C26 123.5(5) . . ?
C18 C23 C25 112.4(6) . . ?
C18 C23 C24 111.7(6) . . ?
C25 C23 C24 110.3(6) . . ?
C18 C23 H23A 107.4 . . ?
C25 C23 H23A 107.4 . . ?
C24 C23 H23A 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.2(6) . . ?
C22 C26 C27 111.0(6) . . ?
C28 C26 C27 109.6(6) . . ?
C22 C26 H26A 108.3 . . ?
C28 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C35 116.5(5) . . ?
C30 C29 B2 123.4(5) . . ?
C35 C29 B2 120.0(5) . . ?
C29 C30 C32 120.0(6) . . ?
C29 C30 C31 121.7(5) . . ?
C32 C30 C31 118.3(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 121.3(6) . . ?
C33 C32 H32A 119.3 . . ?
C30 C32 H32A 119.3 . . ?
C32 C33 C34 120.4(6) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C35 C34 C33 118.8(6) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C34 C35 C29 122.9(6) . . ?
C34 C35 H35A 118.5 . . ?
C29 C35 H35A 118.5 . . ?
C42 C36 C37 116.7(5) . . ?
C42 C36 B2 122.6(4) . . ?
C37 C36 B2 120.7(4) . . ?
C39 C37 C36 119.7(5) . . ?
C39 C37 C38 119.1(5) . . ?
C36 C37 C38 121.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 122.2(5) . . ?
C40 C39 H39A 118.9 . . ?
C37 C39 H39A 118.9 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C36 C42 C41 122.5(5) . . ?
C36 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C16 C43 N2 107.3(4) . . ?
C16 C43 H43A 126.3 . . ?
N2 C43 H43A 126.3 . . ?
C49 C44 C45 123.9(5) . . ?
C49 C44 N2 116.9(4) . . ?
C45 C44 N2 119.1(4) . . ?
C46 C45 C44 116.5(5) . . ?
C46 C45 C50 120.9(5) . . ?
C44 C45 C50 122.6(5) . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46A 119.2 . . ?
C45 C46 H46A 119.2 . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 121.5(6) . . ?
C47 C48 H48A 119.2 . . ?
C49 C48 H48A 119.2 . . ?
C44 C49 C48 116.3(5) . . ?
C44 C49 C53 123.7(5) . . ?
C48 C49 C53 120.0(5) . . ?
C45 C50 C52 113.3(5) . . ?
C45 C50 C51 109.5(5) . . ?
C52 C50 C51 109.9(6) . . ?
C45 C50 H50A 108.0 . . ?
C52 C50 H50A 108.0 . . ?
C51 C50 H50A 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C49 112.2(5) . . ?
C54 C53 C55 110.2(6) . . ?
C49 C53 C55 110.2(6) . . ?
C54 C53 H53A 108.1 . . ?
C49 C53 H53A 108.1 . . ?
C55 C53 H53A 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C8 B1 C1 116.0(4) . . ?
C8 B1 B2 120.8(4) . . ?
C1 B1 B2 120.6(4) . . ?
C8 B1 Au1 109.7(3) . . ?
C1 B1 Au1 109.5(3) . . ?
B2 B1 Au1 66.1(2) . . ?
C8 B1 H1A 106(2) . . ?
C1 B1 H1A 104(2) . . ?
B2 B1 H1A 46(2) . . ?
Au1 B1 H1A 112(2) . . ?
C29 B2 C36 116.5(4) . . ?
C29 B2 B1 119.4(4) . . ?
C36 B2 B1 121.9(4) . . ?
C29 B2 Au1 109.3(3) . . ?
C36 B2 Au1 109.0(3) . . ?
B1 B2 Au1 65.9(2) . . ?
C29 B2 H1A 105(2) . . ?
C36 B2 H1A 109(2) . . ?
B1 B2 H1A 43(2) . . ?
Au1 B2 H1A 108(2) . . ?
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 C15 2.068(4) . ?
Au1 B1 2.235(5) . ?
Au1 B2 2.238(5) . ?
N1 C15 1.355(6) . ?
N1 C16 1.381(6) . ?
N1 C17 1.455(6) . ?
N2 C15 1.353(6) . ?
N2 C43 1.385(6) . ?
N2 C44 1.454(6) . ?
C1 C7 1.385(7) . ?
C1 C2 1.418(7) . ?
C1 B1 1.618(7) . ?
C2 C4 1.391(7) . ?
C2 C3 1.509(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.366(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(8) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(8) . ?
C8 C14 1.468(8) . ?
C8 B1 1.604(7) . ?
C9 C10 1.405(9) . ?
C9 C11 1.467(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.344(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.324(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C16 C43 1.328(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(8) . ?
C17 C22 1.397(8) . ?
C18 C19 1.400(8) . ?
C18 C23 1.500(9) . ?
C19 C20 1.376(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.360(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(8) . ?
C21 H21A 0.9500 . ?
C22 C26 1.510(9) . ?
C23 C25 1.533(9) . ?
C23 C24 1.539(10) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.519(10) . ?
C26 C27 1.522(9) . ?
C26 H26A 1.0000 . ?
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 C30 1.396(7) . ?
C29 C35 1.413(7) . ?
C29 B2 1.612(7) . ?
C30 C32 1.407(8) . ?
C30 C31 1.490(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.355(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C42 1.388(7) . ?
C36 C37 1.421(7) . ?
C36 B2 1.614(7) . ?
C37 C39 1.399(7) . ?
C37 C38 1.512(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.374(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.373(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C49 1.390(7) . ?
C44 C45 1.397(7) . ?
C45 C46 1.390(7) . ?
C45 C50 1.509(8) . ?
C46 C47 1.376(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.369(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48A 0.9500 . ?
C49 C53 1.516(8) . ?
C50 C52 1.520(8) . ?
C50 C51 1.528(9) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.516(9) . ?
C53 C55 1.544(9) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
B1 B2 1.822(8) . ?
B1 H1A 1.23(5) . ?
B2 H1A 1.30(5) . ?
