#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559585.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_1559585
loop_
_publ_author_name
'Suzuki, Akane'
'Guo, Xueying'
'Lin, Zhenyang'
'Yamashita, Makoto'
_publ_section_title
;
 Nucleophilic reactivity of the gold atom in a diarylborylgold(i) complex
 toward polar multiple bonds.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.1039/d0sc05478j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C48 H56 Au B N2 O, (C6 H6)'
_chemical_formula_sum            'C54 H62 Au B N2 O'
_chemical_formula_weight         962.83
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.538(2)
_cell_angle_beta                 106.748(3)
_cell_angle_gamma                103.924(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8822(4)
_cell_length_b                   12.5800(2)
_cell_length_c                   17.5818(5)
_cell_measurement_reflns_used    22144
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.1090
_cell_measurement_theta_min      1.8370
_cell_volume                     2363.27(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.562
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+0.8864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10435
_reflns_number_total             11853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05478j3.cif
_cod_data_source_block           7
_cod_depositor_comments
;Adding full bibliography for 1559577--1559587.cif.

 Adding full bibliography for 1559577--1559587.cif.
;
_cod_original_cell_volume        2363.27(12)
_cod_database_code               1559585
_shelx_shelxl_version_number     2018/1
_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.
;
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 0.27461(2) 0.60913(2) 0.29412(2) 0.01848(5) Uani 1 1 d . . . . .
C1 C 0.4301(3) 0.6622(2) 0.2665(2) 0.0183(6) Uani 1 1 d . . . . .
N1 N 0.5458(2) 0.6606(2) 0.30467(17) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.6268(3) 0.7077(3) 0.2673(2) 0.0232(7) Uani 1 1 d . . . . .
H1 H 0.710720 0.715555 0.282471 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5591(3) 0.7399(3) 0.2044(2) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.587444 0.774639 0.167817 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4395(2) 0.7110(2) 0.20481(17) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.5783(3) 0.6058(3) 0.3704(2) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.5567(3) 0.4884(3) 0.3487(2) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.5907(3) 0.4372(3) 0.4131(3) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.579713 0.359817 0.401285 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6402(3) 0.4996(4) 0.4937(3) 0.0364(9) Uani 1 1 d . . . . .
H4 H 0.660586 0.463780 0.535657 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6599(3) 0.6155(4) 0.5126(2) 0.0325(8) Uani 1 1 d . . . . .
H5 H 0.692398 0.656310 0.567334 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6319(3) 0.6720(3) 0.4514(2) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.5017(4) 0.4194(3) 0.2601(2) 0.0314(8) Uani 1 1 d . . . . .
H52 H 0.481569 0.470556 0.225556 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3827(5) 0.3266(4) 0.2448(3) 0.0531(12) Uani 1 1 d . . . . .
H22 H 0.399677 0.275349 0.278314 0.080 Uiso 1 1 calc R U . . .
H23 H 0.349260 0.285949 0.188016 0.080 Uiso 1 1 calc R U . . .
H24 H 0.324103 0.359815 0.258586 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5953(5) 0.3700(5) 0.2350(4) 0.0599(14) Uani 1 1 d . . . . .
H25 H 0.669266 0.430007 0.244992 0.090 Uiso 1 1 calc R U . . .
H26 H 0.560898 0.331715 0.177703 0.090 Uiso 1 1 calc R U . . .
H27 H 0.614338 0.317291 0.266623 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6559(3) 0.7993(3) 0.4728(2) 0.0281(7) Uani 1 1 d . . . . .
H53 H 0.666416 0.825822 0.425210 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7734(4) 0.8631(4) 0.5462(3) 0.0400(9) Uani 1 1 d . . . . .
H28 H 0.762189 0.846643 0.595385 0.060 Uiso 1 1 calc R U . . .
H29 H 0.790644 0.943002 0.551090 0.060 Uiso 1 1 calc R U . . .
H30 H 0.841237 0.839733 0.538146 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5454(4) 0.8284(3) 0.4867(3) 0.0399(10) Uani 1 1 d . . . . .
H31 H 0.473701 0.792477 0.438426 0.060 Uiso 1 1 calc R U . . .
H32 H 0.561199 0.908995 0.498049 0.060 Uiso 1 1 calc R U . . .
H33 H 0.531373 0.802296 0.532475 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3360(3) 0.7244(3) 0.1438(2) 0.0221(6) Uani 1 1 d . . . . .
C17 C 0.3051(3) 0.8243(3) 0.1569(2) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.2056(4) 0.8341(3) 0.0965(2) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.182887 0.899886 0.103466 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1399(3) 0.7477(3) 0.0263(2) 0.0312(8) Uani 1 1 d . . . . .
H7 H 0.073466 0.755761 -0.013388 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1720(3) 0.6494(3) 0.0146(2) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.126792 0.591658 -0.032822 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2715(3) 0.6358(3) 0.0732(2) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.3752(4) 0.9193(3) 0.2351(2) 0.0323(8) Uani 1 1 d . . . . .
H54 H 0.445433 0.898970 0.267202 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2933(5) 0.9298(4) 0.2867(3) 0.0571(13) Uani 1 1 d . . . . .
H34 H 0.223181 0.949144 0.256460 0.086 Uiso 1 1 calc R U . . .
H35 H 0.339423 0.987956 0.336611 0.086 Uiso 1 1 calc R U . . .
H36 H 0.265795 0.859051 0.299660 0.086 Uiso 1 1 calc R U . . .
C24 C 0.4259(5) 1.0303(4) 0.2152(3) 0.0584(14) Uani 1 1 d . . . . .
H37 H 0.484617 1.022755 0.188540 0.088 Uiso 1 1 calc R U . . .
H38 H 0.465704 1.089467 0.265103 0.088 Uiso 1 1 calc R U . . .
H39 H 0.359490 1.048724 0.179538 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3057(4) 0.5264(3) 0.0588(3) 0.0378(9) Uani 1 1 d . . . . .
H55 H 0.380307 0.534313 0.104400 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2027(5) 0.4265(3) 0.0588(3) 0.0531(12) Uani 1 1 d . . . . .
H40 H 0.190485 0.439361 0.110751 0.080 Uiso 1 1 calc R U . . .
H41 H 0.225222 0.358332 0.049678 0.080 Uiso 1 1 calc R U . . .
H42 H 0.127654 0.418922 0.015797 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3346(4) 0.5063(4) -0.0211(3) 0.0508(12) Uani 1 1 d . . . . .
H43 H 0.262383 0.497643 -0.066756 0.076 Uiso 1 1 calc R U . . .
H44 H 0.358968 0.438899 -0.027657 0.076 Uiso 1 1 calc R U . . .
H45 H 0.400412 0.569769 -0.018771 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1148(3) 0.5625(3) 0.3225(2) 0.0204(6) Uani 1 1 d . . . . .
H59 H 0.137697 0.567608 0.381460 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0330(3) 0.4443(3) 0.2761(2) 0.0215(6) Uani 1 1 d . . . . .
C30 C -0.0856(3) 0.4190(3) 0.2212(2) 0.0261(7) Uani 1 1 d . . . . .
H9 H -0.118463 0.477359 0.210902 0.031 Uiso 1 1 calc R U . . .
C31 C -0.1562(3) 0.3076(3) 0.1813(2) 0.0316(8) Uani 1 1 d . . . . .
H10 H -0.235367 0.292577 0.144314 0.038 Uiso 1 1 calc R U . . .
C32 C -0.1112(4) 0.2192(3) 0.1955(2) 0.0317(8) Uani 1 1 d . . . . .
H11 H -0.159639 0.144926 0.168670 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0069(4) 0.2417(3) 0.2500(3) 0.0337(8) Uani 1 1 d . . . . .
H12 H 0.038132 0.182460 0.260210 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0790(3) 0.3531(3) 0.2897(2) 0.0284(7) Uani 1 1 d . . . . .
H13 H 0.158735 0.367635 0.325754 0.034 Uiso 1 1 calc R U . . .
O1 O 0.0437(2) 0.64100(18) 0.30296(14) 0.0216(5) Uani 1 1 d . . . . .
B1 B 0.0450(3) 0.7279(3) 0.3597(2) 0.0216(7) Uani 1 1 d . . . . .
C35 C 0.1221(3) 0.7534(3) 0.4554(2) 0.0284(7) Uani 1 1 d . . . . .
C36 C 0.0706(4) 0.6978(3) 0.5068(2) 0.0315(8) Uani 1 1 d . . . . .
C37 C 0.1378(4) 0.7233(3) 0.5910(2) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.104707 0.686506 0.624937 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2523(4) 0.8025(3) 0.6231(3) 0.0366(9) Uani 1 1 d . . . . .
H15 H 0.295350 0.819370 0.679144 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3052(4) 0.8578(3) 0.5746(3) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.383136 0.910892 0.597670 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2408(3) 0.8333(3) 0.4904(2) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.276329 0.869854 0.457323 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0546(4) 0.6156(4) 0.4704(3) 0.0371(9) Uani 1 1 d . . . . .
H46 H -0.076309 0.583537 0.512051 0.056 Uiso 1 1 calc R U . . .
H47 H -0.056115 0.556455 0.427556 0.056 Uiso 1 1 calc R U . . .
H48 H -0.112741 0.653380 0.447999 0.056 Uiso 1 1 calc R U . . .
C42 C -0.0291(3) 0.8112(3) 0.3286(2) 0.0198(6) Uani 1 1 d . . . . .
C43 C -0.0744(3) 0.8161(3) 0.2460(2) 0.0221(6) Uani 1 1 d . . . . .
C44 C -0.1386(3) 0.8937(3) 0.2275(2) 0.0255(7) Uani 1 1 d . . . . .
H18 H -0.168883 0.897191 0.173264 0.031 Uiso 1 1 calc R U . . .
C45 C -0.1584(3) 0.9654(3) 0.2880(2) 0.0279(7) Uani 1 1 d . . . . .
H19 H -0.201133 1.016356 0.274174 0.033 Uiso 1 1 calc R U . . .
C46 C -0.1147(3) 0.9610(3) 0.3679(2) 0.0254(7) Uani 1 1 d . . . . .
H20 H -0.128255 1.008590 0.408537 0.030 Uiso 1 1 calc R U . . .
C47 C -0.0502(3) 0.8855(3) 0.3886(2) 0.0213(6) Uani 1 1 d . . . . .
H21 H -0.020168 0.883870 0.443267 0.026 Uiso 1 1 calc R U . . .
C48 C -0.0563(4) 0.7417(3) 0.1767(2) 0.0330(8) Uani 1 1 d . . . . .
H49 H -0.085730 0.764429 0.127028 0.050 Uiso 1 1 calc R U . . .
H50 H -0.101600 0.664293 0.169471 0.050 Uiso 1 1 calc R U . . .
H51 H 0.029820 0.749129 0.189535 0.050 Uiso 1 1 calc R U . . .
C52 C 0.0898(4) 0.0831(3) -0.0088(3) 0.0393(9) Uani 1 1 d . . . . .
H56 H 0.150802 0.139431 -0.015094 0.047 Uiso 1 1 calc R U . . .
C53 C 0.0726(4) 0.0925(3) 0.0657(3) 0.0350(9) Uani 1 1 d . . . . .
H57 H 0.121489 0.154569 0.109501 0.042 Uiso 1 1 calc R U . . .
C54 C -0.0180(4) 0.0088(3) 0.0748(3) 0.0393(9) Uani 1 1 d . . . . .
H58 H -0.030840 0.014075 0.124832 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5630(9) 0.9114(10) 0.0124(6) 0.222(9) Uani 1 1 d D . . . .
H60 H 0.599548 0.855526 0.023685 0.267 Uiso 1 1 calc R U . . .
C57 C 0.4369(8) 0.8921(8) -0.0031(6) 0.147(5) Uani 1 1 d D . . . .
H61 H 0.389932 0.818304 -0.009625 0.176 Uiso 1 1 calc R U . . .
C55 C 0.6332(17) 1.0174(10) 0.0105(7) 0.261(12) Uani 1 1 d D . . . .
H62 H 0.715111 1.032732 0.013373 0.314 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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 C28 177.25(11) . . ?
N2 C1 N1 104.4(3) . . ?
N2 C1 Au1 126.0(2) . . ?
N1 C1 Au1 129.6(2) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C4 124.2(3) . . ?
C2 N1 C4 124.1(3) . . ?
C3 C2 N1 106.1(3) . . ?
C3 C2 H1 127.0 . . ?
N1 C2 H1 127.0 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H2 126.6 . . ?
N2 C3 H2 126.6 . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C16 124.2(3) . . ?
C3 N2 C16 124.3(3) . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N1 118.9(3) . . ?
C5 C4 N1 117.6(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 121.0(3) . . ?
C4 C5 C10 122.2(3) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H3 119.4 . . ?
C5 C6 H3 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H4 119.8 . . ?
C8 C7 H4 119.8 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H5 119.3 . . ?
C9 C8 H5 119.3 . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 120.9(3) . . ?
C4 C9 C13 122.2(3) . . ?
C5 C10 C11 111.7(3) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 C12 111.0(4) . . ?
C5 C10 H52 107.7 . . ?
C11 C10 H52 107.7 . . ?
C12 C10 H52 107.7 . . ?
C10 C11 H22 109.5 . . ?
C10 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C10 C11 H24 109.5 . . ?
H22 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
C10 C12 H25 109.5 . . ?
C10 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C10 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
C15 C13 C9 110.8(3) . . ?
C15 C13 C14 110.6(3) . . ?
C9 C13 C14 113.5(3) . . ?
C15 C13 H53 107.2 . . ?
C9 C13 H53 107.2 . . ?
C14 C13 H53 107.2 . . ?
C13 C14 H28 109.5 . . ?
C13 C14 H29 109.5 . . ?
H28 C14 H29 109.5 . . ?
C13 C14 H30 109.5 . . ?
H28 C14 H30 109.5 . . ?
H29 C14 H30 109.5 . . ?
C13 C15 H31 109.5 . . ?
C13 C15 H32 109.5 . . ?
H31 C15 H32 109.5 . . ?
C13 C15 H33 109.5 . . ?
H31 C15 H33 109.5 . . ?
H32 C15 H33 109.5 . . ?
C17 C16 C21 122.7(3) . . ?
C17 C16 N2 119.3(3) . . ?
C21 C16 N2 118.0(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 120.4(3) . . ?
C16 C17 C22 122.0(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H6 119.5 . . ?
C17 C18 H6 119.5 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H7 119.7 . . ?
C18 C19 H7 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H8 119.7 . . ?
C21 C20 H8 119.7 . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C25 119.7(3) . . ?
C16 C21 C25 122.6(3) . . ?
C24 C22 C23 112.1(4) . . ?
C24 C22 C17 111.1(3) . . ?
C23 C22 C17 110.3(3) . . ?
C24 C22 H54 107.7 . . ?
C23 C22 H54 107.7 . . ?
C17 C22 H54 107.7 . . ?
C22 C23 H34 109.5 . . ?
C22 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C22 C23 H36 109.5 . . ?
H34 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
C22 C24 H37 109.5 . . ?
C22 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C22 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C21 C25 C26 110.2(4) . . ?
C21 C25 C27 111.0(4) . . ?
C26 C25 C27 111.5(4) . . ?
C21 C25 H55 108.0 . . ?
C26 C25 H55 108.0 . . ?
C27 C25 H55 108.0 . . ?
C25 C26 H40 109.5 . . ?
C25 C26 H41 109.5 . . ?
H40 C26 H41 109.5 . . ?
C25 C26 H42 109.5 . . ?
H40 C26 H42 109.5 . . ?
H41 C26 H42 109.5 . . ?
C25 C27 H43 109.5 . . ?
C25 C27 H44 109.5 . . ?
H43 C27 H44 109.5 . . ?
C25 C27 H45 109.5 . . ?
H43 C27 H45 109.5 . . ?
H44 C27 H45 109.5 . . ?
O1 C28 C29 108.1(3) . . ?
O1 C28 Au1 109.3(2) . . ?
C29 C28 Au1 113.2(2) . . ?
O1 C28 H59 108.7 . . ?
C29 C28 H59 108.7 . . ?
Au1 C28 H59 108.7 . . ?
C30 C29 C34 117.6(3) . . ?
C30 C29 C28 124.1(3) . . ?
C34 C29 C28 118.3(3) . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H9 119.6 . . ?
C31 C30 H9 119.6 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H10 119.4 . . ?
C30 C31 H10 119.4 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H11 120.4 . . ?
C33 C32 H11 120.4 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H12 120.0 . . ?
C34 C33 H12 120.0 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H13 119.5 . . ?
C29 C34 H13 119.5 . . ?
B1 O1 C28 123.3(3) . . ?
O1 B1 C42 117.7(3) . . ?
O1 B1 C35 122.9(3) . . ?
C42 B1 C35 119.3(3) . . ?
C40 C35 C36 118.8(4) . . ?
C40 C35 B1 120.9(3) . . ?
C36 C35 B1 120.3(3) . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 C41 121.5(4) . . ?
C35 C36 C41 118.8(4) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H14 120.0 . . ?
C36 C37 H14 120.0 . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H15 119.1 . . ?
C39 C38 H15 119.1 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H16 120.2 . . ?
C40 C39 H16 120.2 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H17 119.8 . . ?
C35 C40 H17 119.8 . . ?
C36 C41 H46 109.5 . . ?
C36 C41 H47 109.5 . . ?
H46 C41 H47 109.5 . . ?
C36 C41 H48 109.5 . . ?
H46 C41 H48 109.5 . . ?
H47 C41 H48 109.5 . . ?
C47 C42 C43 118.2(3) . . ?
C47 C42 B1 116.9(3) . . ?
C43 C42 B1 124.9(3) . . ?
C44 C43 C42 118.7(3) . . ?
C44 C43 C48 118.3(3) . . ?
C42 C43 C48 123.0(3) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H18 119.1 . . ?
C43 C44 H18 119.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H19 120.1 . . ?
C44 C45 H19 120.1 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H20 120.0 . . ?
C47 C46 H20 120.0 . . ?
C46 C47 C42 121.6(3) . . ?
C46 C47 H21 119.2 . . ?
C42 C47 H21 119.2 . . ?
C43 C48 H49 109.5 . . ?
C43 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C43 C48 H51 109.5 . . ?
H49 C48 H51 109.5 . . ?
H50 C48 H51 109.5 . . ?
C53 C52 C54 121.2(4) . 2 ?
C53 C52 H56 119.4 . . ?
C54 C52 H56 119.4 2 . ?
C52 C53 C54 119.2(4) . . ?
C52 C53 H57 120.4 . . ?
C54 C53 H57 120.4 . . ?
C53 C54 C52 119.5(4) . 2 ?
C53 C54 H58 120.2 . . ?
C52 C54 H58 120.2 2 . ?
C57 C56 C55 118.2(12) . . ?
C57 C56 H60 120.9 . . ?
C55 C56 H60 120.9 . . ?
C56 C57 C55 126.4(10) . 2_675 ?
C56 C57 H61 116.8 . . ?
C55 C57 H61 116.8 2_675 . ?
C56 C55 C57 114.9(14) . 2_675 ?
C56 C55 H62 122.6 . . ?
C57 C55 H62 122.6 2_675 . ?
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 C1 2.031(3) . ?
Au1 C28 2.075(3) . ?
C1 N2 1.351(4) . ?
C1 N1 1.352(4) . ?
N1 C2 1.389(4) . ?
N1 C4 1.446(4) . ?
C2 C3 1.352(5) . ?
C2 H1 0.9300 . ?
C3 N2 1.382(4) . ?
C3 H2 0.9300 . ?
N2 C16 1.445(4) . ?
C4 C9 1.400(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.516(5) . ?
C6 C7 1.378(6) . ?
C6 H3 0.9300 . ?
C7 C8 1.386(6) . ?
C7 H4 0.9300 . ?
C8 C9 1.391(5) . ?
C8 H5 0.9300 . ?
C9 C13 1.519(5) . ?
C10 C11 1.522(6) . ?
C10 C12 1.530(6) . ?
C10 H52 0.9800 . ?
C11 H22 0.9600 . ?
C11 H23 0.9600 . ?
C11 H24 0.9600 . ?
C12 H25 0.9600 . ?
C12 H26 0.9600 . ?
C12 H27 0.9600 . ?
C13 C15 1.518(5) . ?
C13 C14 1.529(5) . ?
C13 H53 0.9800 . ?
C14 H28 0.9600 . ?
C14 H29 0.9600 . ?
C14 H30 0.9600 . ?
C15 H31 0.9600 . ?
C15 H32 0.9600 . ?
C15 H33 0.9600 . ?
C16 C17 1.394(5) . ?
C16 C21 1.397(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.526(5) . ?
C18 C19 1.380(5) . ?
C18 H6 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H7 0.9300 . ?
C20 C21 1.394(5) . ?
C20 H8 0.9300 . ?
C21 C25 1.528(5) . ?
C22 C24 1.521(6) . ?
C22 C23 1.522(6) . ?
C22 H54 0.9800 . ?
C23 H34 0.9600 . ?
C23 H35 0.9600 . ?
C23 H36 0.9600 . ?
C24 H37 0.9600 . ?
C24 H38 0.9600 . ?
C24 H39 0.9600 . ?
C25 C26 1.529(6) . ?
C25 C27 1.535(7) . ?
C25 H55 0.9800 . ?
C26 H40 0.9600 . ?
C26 H41 0.9600 . ?
C26 H42 0.9600 . ?
C27 H43 0.9600 . ?
C27 H44 0.9600 . ?
C27 H45 0.9600 . ?
C28 O1 1.467(4) . ?
C28 C29 1.506(4) . ?
C28 H59 0.9800 . ?
C29 C30 1.385(5) . ?
C29 C34 1.410(5) . ?
C30 C31 1.389(5) . ?
C30 H9 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H10 0.9300 . ?
C32 C33 1.382(6) . ?
C32 H11 0.9300 . ?
C33 C34 1.392(5) . ?
C33 H12 0.9300 . ?
C34 H13 0.9300 . ?
O1 B1 1.346(4) . ?
B1 C42 1.590(5) . ?
B1 C35 1.601(5) . ?
C35 C40 1.411(5) . ?
C35 C36 1.415(5) . ?
C36 C37 1.403(6) . ?
C36 C41 1.478(6) . ?
C37 C38 1.371(6) . ?
C37 H14 0.9300 . ?
C38 C39 1.380(6) . ?
C38 H15 0.9300 . ?
C39 C40 1.398(5) . ?
C39 H16 0.9300 . ?
C40 H17 0.9300 . ?
C41 H46 0.9600 . ?
C41 H47 0.9600 . ?
C41 H48 0.9600 . ?
C42 C47 1.409(5) . ?
C42 C43 1.413(5) . ?
C43 C44 1.400(5) . ?
C43 C48 1.509(5) . ?
C44 C45 1.389(5) . ?
C44 H18 0.9300 . ?
C45 C46 1.366(5) . ?
C45 H19 0.9300 . ?
C46 C47 1.388(5) . ?
C46 H20 0.9300 . ?
C47 H21 0.9300 . ?
C48 H49 0.9600 . ?
C48 H50 0.9600 . ?
C48 H51 0.9600 . ?
C52 C53 1.373(6) . ?
C52 C54 1.386(6) 2 ?
C52 H56 0.9300 . ?
C53 C54 1.379(5) . ?
C53 H57 0.9300 . ?
C54 H58 0.9300 . ?
C56 C57 1.395(5) . ?
C56 C55 1.405(5) . ?
C56 H60 0.9300 . ?
C57 C55 1.56(2) 2_675 ?
C57 H61 0.9300 . ?
C55 H62 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 -0.1(3) . . . . ?
Au1 C1 N1 C2 -178.5(2) . . . . ?
N2 C1 N1 C4 -173.9(3) . . . . ?
Au1 C1 N1 C4 7.7(4) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
C4 N1 C2 C3 174.1(3) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
N1 C1 N2 C3 -0.2(3) . . . . ?
Au1 C1 N2 C3 178.3(2) . . . . ?
N1 C1 N2 C16 175.9(3) . . . . ?
Au1 C1 N2 C16 -5.6(4) . . . . ?
C2 C3 N2 C1 0.3(4) . . . . ?
C2 C3 N2 C16 -175.7(3) . . . . ?
C1 N1 C4 C9 -100.6(4) . . . . ?
C2 N1 C4 C9 86.4(4) . . . . ?
C1 N1 C4 C5 80.9(4) . . . . ?
C2 N1 C4 C5 -92.2(4) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
N1 C4 C5 C6 178.9(3) . . . . ?
C9 C4 C5 C10 -178.3(3) . . . . ?
N1 C4 C5 C10 0.2(5) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C10 C5 C6 C7 -179.7(3) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C4 2.6(5) . . . . ?
C7 C8 C9 C13 -178.9(3) . . . . ?
C5 C4 C9 C8 -2.5(5) . . . . ?
N1 C4 C9 C8 179.0(3) . . . . ?
C5 C4 C9 C13 179.1(3) . . . . ?
N1 C4 C9 C13 0.6(5) . . . . ?
C6 C5 C10 C11 59.6(5) . . . . ?
C4 C5 C10 C11 -121.7(4) . . . . ?
C6 C5 C10 C12 -64.7(5) . . . . ?
C4 C5 C10 C12 114.0(4) . . . . ?
C8 C9 C13 C15 -88.5(4) . . . . ?
C4 C9 C13 C15 89.9(4) . . . . ?
C8 C9 C13 C14 36.6(5) . . . . ?
C4 C9 C13 C14 -145.0(3) . . . . ?
C1 N2 C16 C17 92.7(4) . . . . ?
C3 N2 C16 C17 -91.7(4) . . . . ?
C1 N2 C16 C21 -87.8(4) . . . . ?
C3 N2 C16 C21 87.7(4) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
N2 C16 C17 C18 179.6(3) . . . . ?
C21 C16 C17 C22 178.9(3) . . . . ?
N2 C16 C17 C22 -1.7(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C22 C17 C18 C19 -178.6(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C19 C20 C21 C25 -179.7(4) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
N2 C16 C21 C20 -179.9(3) . . . . ?
C17 C16 C21 C25 179.8(4) . . . . ?
N2 C16 C21 C25 0.4(5) . . . . ?
C18 C17 C22 C24 -57.5(5) . . . . ?
C16 C17 C22 C24 123.8(4) . . . . ?
C18 C17 C22 C23 67.4(5) . . . . ?
C16 C17 C22 C23 -111.3(4) . . . . ?
C20 C21 C25 C26 -65.8(5) . . . . ?
C16 C21 C25 C26 114.0(4) . . . . ?
C20 C21 C25 C27 58.3(5) . . . . ?
C16 C21 C25 C27 -122.0(4) . . . . ?
O1 C28 C29 C30 3.7(4) . . . . ?
Au1 C28 C29 C30 -117.5(3) . . . . ?
O1 C28 C29 C34 -175.7(3) . . . . ?
Au1 C28 C29 C34 63.1(4) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 -179.3(3) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
C28 C29 C34 C33 178.6(3) . . . . ?
C29 C28 O1 B1 136.7(3) . . . . ?
Au1 C28 O1 B1 -99.7(3) . . . . ?
C28 O1 B1 C42 175.7(3) . . . . ?
C28 O1 B1 C35 -1.5(5) . . . . ?
O1 B1 C35 C40 96.1(4) . . . . ?
C42 B1 C35 C40 -81.2(4) . . . . ?
O1 B1 C35 C36 -85.6(4) . . . . ?
C42 B1 C35 C36 97.2(4) . . . . ?
C40 C35 C36 C37 0.2(5) . . . . ?
B1 C35 C36 C37 -178.2(3) . . . . ?
C40 C35 C36 C41 178.9(3) . . . . ?
B1 C35 C36 C41 0.5(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C41 C36 C37 C38 -178.1(4) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C35 0.5(6) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
B1 C35 C40 C39 177.6(3) . . . . ?
O1 B1 C42 C47 166.2(3) . . . . ?
C35 B1 C42 C47 -16.4(4) . . . . ?
O1 B1 C42 C43 -14.0(5) . . . . ?
C35 B1 C42 C43 163.3(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
B1 C42 C43 C44 179.8(3) . . . . ?
C47 C42 C43 C48 179.3(3) . . . . ?
B1 C42 C43 C48 -0.4(5) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C48 C43 C44 C45 -179.6(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C42 -0.7(5) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
B1 C42 C47 C46 -179.5(3) . . . . ?
C54 C52 C53 C54 -0.1(7) 2 . . . ?
C52 C53 C54 C52 0.1(7) . . . 2 ?
C55 C56 C57 C55 -9.3(19) . . . 2_675 ?
C57 C56 C55 C57 8.3(16) . . . 2_675 ?
