#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559584.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_1559584
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         'C46 H55 Au B N3'
_chemical_formula_sum            'C46 H55 Au B N3'
_chemical_formula_weight         857.70
_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                72.527(3)
_cell_angle_beta                 85.454(3)
_cell_angle_gamma                66.378(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7603(4)
_cell_length_b                   11.6039(4)
_cell_length_c                   19.3138(6)
_cell_measurement_reflns_used    14159
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      30.6380
_cell_measurement_theta_min      1.9860
_cell_volume                     2105.21(14)
_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      213(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.804
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.900
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44273
_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            purple
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0329
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8489
_reflns_number_total             10697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05478j3.cif
_cod_data_source_block           3a
_cod_depositor_comments
;Adding full bibliography for 1559577--1559587.cif.

 Adding full bibliography for 1559577--1559587.cif.
;
_cod_database_code               1559584
_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.
;
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.872
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 0.73318(2) 0.49858(2) 0.23718(2) 0.03284(4) Uani 1 1 d . . . . .
C1 C 0.7374(3) 0.3102(3) 0.28355(16) 0.0365(7) Uani 1 1 d . . . . .
N1 N 0.8327(3) 0.1995(3) 0.32728(14) 0.0413(6) Uani 1 1 d . . . . .
C2 C 0.7926(4) 0.0961(4) 0.3461(2) 0.0567(10) Uani 1 1 d . . . . .
H2 H 0.842646 0.010236 0.375438 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6690(4) 0.1404(4) 0.3150(2) 0.0571(10) Uani 1 1 d . . . . .
H3 H 0.614968 0.092440 0.318359 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6367(3) 0.2713(3) 0.27676(15) 0.0419(6) Uani 1 1 d . . . . .
C4 C 0.9555(4) 0.1951(3) 0.35479(19) 0.0482(9) Uani 1 1 d . . . . .
C5 C 0.9542(5) 0.2137(4) 0.4228(2) 0.0674(12) Uani 1 1 d . . . . .
C6 C 1.0747(7) 0.2022(5) 0.4496(3) 0.106(2) Uani 1 1 d . . . . .
H6 H 1.078995 0.211094 0.496068 0.127 Uiso 1 1 calc R U . . .
C7 C 1.1883(8) 0.1782(7) 0.4097(5) 0.126(3) Uani 1 1 d . . . . .
H7 H 1.269268 0.170888 0.429357 0.151 Uiso 1 1 calc R U . . .
C8 C 1.1867(5) 0.1645(5) 0.3420(4) 0.0951(17) Uani 1 1 d . . . . .
H8 H 1.265827 0.149342 0.315459 0.114 Uiso 1 1 calc R U . . .
C9 C 1.0687(4) 0.1729(4) 0.3121(2) 0.0579(10) Uani 1 1 d . . . . .
C10 C 0.8265(6) 0.2522(4) 0.4635(2) 0.0869(16) Uani 1 1 d . . . . .
H10 H 0.759302 0.234318 0.441023 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7665(7) 0.3992(5) 0.4558(3) 0.117(2) Uani 1 1 d . . . . .
H11 H 0.832276 0.421475 0.474532 0.175 Uiso 1 1 calc R U . . .
H11A H 0.684916 0.420814 0.483104 0.175 Uiso 1 1 calc R U . . .
H11B H 0.744215 0.448773 0.404967 0.175 Uiso 1 1 calc R U . . .
C12 C 0.8451(8) 0.1717(5) 0.5450(3) 0.128(3) Uani 1 1 d . . . . .
H12 H 0.891563 0.078658 0.549538 0.192 Uiso 1 1 calc R U . . .
H12A H 0.756876 0.188249 0.565896 0.192 Uiso 1 1 calc R U . . .
H12B H 0.898574 0.197839 0.570569 0.192 Uiso 1 1 calc R U . . .
C13 C 1.0650(4) 0.1549(5) 0.2381(2) 0.0716(13) Uani 1 1 d . . . . .
H13 H 0.968450 0.191305 0.221472 0.086 Uiso 1 1 calc R U . . .
C14 C 1.1247(7) 0.0103(7) 0.2430(3) 0.121(2) Uani 1 1 d . . . . .
H14 H 1.218893 -0.028850 0.260373 0.181 Uiso 1 1 calc R U . . .
H14A H 1.119301 0.000571 0.195260 0.181 Uiso 1 1 calc R U . . .
H14B H 1.074039 -0.033515 0.276371 0.181 Uiso 1 1 calc R U . . .
C15 C 1.1349(9) 0.2289(9) 0.1820(4) 0.169(4) Uani 1 1 d . . . . .
H15 H 1.087845 0.322557 0.175644 0.253 Uiso 1 1 calc R U . . .
H15A H 1.133131 0.211516 0.136117 0.253 Uiso 1 1 calc R U . . .
H15B H 1.228294 0.199931 0.198558 0.253 Uiso 1 1 calc R U . . .
C16 C 0.5076(3) 0.3573(3) 0.2390(2) 0.0510(9) Uani 1 1 d . . . . .
C17 C 0.4876(4) 0.3525(4) 0.1700(3) 0.0607(11) Uani 1 1 d . . . . .
C18 C 0.3586(5) 0.4311(5) 0.1360(3) 0.0909(17) Uani 1 1 d . . . . .
H18 H 0.340521 0.431853 0.088993 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2577(5) 0.5077(5) 0.1715(5) 0.108(2) Uani 1 1 d . . . . .
H19 H 0.169912 0.556112 0.149428 0.130 Uiso 1 1 calc R U . . .
C20 C 0.2830(5) 0.5143(5) 0.2372(4) 0.098(2) Uani 1 1 d . . . . .
H20 H 0.213487 0.570927 0.258584 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4090(4) 0.4397(4) 0.2743(3) 0.0679(13) Uani 1 1 d . . . . .
C22 C 0.6012(5) 0.2701(5) 0.1319(2) 0.0723(12) Uani 1 1 d . . . . .
H22 H 0.668101 0.200330 0.170257 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6725(8) 0.3457(7) 0.0847(5) 0.154(4) Uani 1 1 d . . . . .
H23 H 0.754067 0.286346 0.068695 0.231 Uiso 1 1 calc R U . . .
H23A H 0.696984 0.392960 0.111343 0.231 Uiso 1 1 calc R U . . .
H23B H 0.613811 0.407999 0.042777 0.231 Uiso 1 1 calc R U . . .
C24 C 0.5547(8) 0.2024(8) 0.0912(5) 0.165(4) Uani 1 1 d . . . . .
H24 H 0.514272 0.263058 0.044256 0.248 Uiso 1 1 calc R U . . .
H24A H 0.487942 0.172988 0.118673 0.248 Uiso 1 1 calc R U . . .
H24B H 0.631751 0.127069 0.084260 0.248 Uiso 1 1 calc R U . . .
C25 C 0.4375(5) 0.4503(5) 0.3473(3) 0.0846(15) Uani 1 1 d . . . . .
H25 H 0.537220 0.408493 0.356427 0.102 Uiso 1 1 calc R U . . .
C26 C 0.3782(10) 0.3746(8) 0.4075(4) 0.178(4) Uani 1 1 d . . . . .
H26 H 0.280480 0.421986 0.405816 0.266 Uiso 1 1 calc R U . . .
H26A H 0.416493 0.364356 0.453879 0.266 Uiso 1 1 calc R U . . .
H26B H 0.399405 0.288570 0.401798 0.266 Uiso 1 1 calc R U . . .
C27 C 0.3921(8) 0.5900(6) 0.3491(4) 0.139(3) Uani 1 1 d . . . . .
H27 H 0.295110 0.635825 0.337896 0.208 Uiso 1 1 calc R U . . .
H27A H 0.439708 0.634152 0.313448 0.208 Uiso 1 1 calc R U . . .
H27B H 0.412304 0.590190 0.397127 0.208 Uiso 1 1 calc R U . . .
B1 B 0.7034(3) 0.7030(3) 0.19458(19) 0.0340(7) Uani 1 1 d . . . . .
C28 C 0.6798(3) 0.7534(3) 0.26611(17) 0.0380(7) Uani 1 1 d . . . . .
C29 C 0.7860(3) 0.7065(4) 0.31969(18) 0.0464(8) Uani 1 1 d . . . . .
C30 C 0.7615(5) 0.7439(4) 0.3829(2) 0.0620(11) Uani 1 1 d . . . . .
H30 H 0.834120 0.712570 0.416851 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6365(5) 0.8242(4) 0.3978(2) 0.0700(12) Uani 1 1 d . . . . .
H31 H 0.623066 0.847036 0.441335 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5302(4) 0.8713(4) 0.3477(2) 0.0624(11) Uani 1 1 d . . . . .
H32 H 0.442765 0.926321 0.356893 0.075 Uiso 1 1 calc R U . . .
C33 C 0.5537(3) 0.8366(3) 0.28367(19) 0.0464(8) Uani 1 1 d . . . . .
H33 H 0.480168 0.871122 0.249843 0.056 Uiso 1 1 calc R U . . .
C34 C 0.9275(4) 0.6108(5) 0.3109(2) 0.0660(12) Uani 1 1 d . . . . .
H34 H 0.971497 0.656244 0.273453 0.099 Uiso 1 1 calc R U . . .
H34A H 0.921552 0.539395 0.297050 0.099 Uiso 1 1 calc R U . . .
H34B H 0.980108 0.575639 0.356496 0.099 Uiso 1 1 calc R U . . .
C35 C 0.8112(3) 0.7452(3) 0.13889(17) 0.0364(7) Uani 1 1 d . . . . .
C36 C 0.8563(3) 0.7012(3) 0.07692(17) 0.0411(7) Uani 1 1 d . . . . .
C37 C 0.9510(3) 0.7403(4) 0.03328(19) 0.0509(9) Uani 1 1 d . . . . .
H37 H 0.982547 0.707449 -0.006553 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9995(3) 0.8249(4) 0.0465(2) 0.0551(10) Uani 1 1 d . . . . .
H38 H 1.061859 0.850724 0.015830 0.066 Uiso 1 1 calc R U . . .
C39 C 0.9553(4) 0.8705(4) 0.1049(2) 0.0572(10) Uani 1 1 d . . . . .
H39 H 0.987220 0.928596 0.114992 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8632(3) 0.8313(4) 0.14961(19) 0.0469(8) Uani 1 1 d . . . . .
H40 H 0.834186 0.864729 0.189446 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8067(4) 0.6120(4) 0.0562(2) 0.0591(10) Uani 1 1 d . . . . .
H41 H 0.708771 0.653919 0.048128 0.089 Uiso 1 1 calc R U . . .
H41A H 0.830917 0.529885 0.095018 0.089 Uiso 1 1 calc R U . . .
H41B H 0.848261 0.594389 0.012013 0.089 Uiso 1 1 calc R U . . .
N3 N 0.5550(2) 0.7831(2) 0.14599(13) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.5184(3) 0.9093(3) 0.10894(19) 0.0473(8) Uani 1 1 d . . . . .
H42 H 0.579089 0.949266 0.108730 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3949(3) 0.9844(4) 0.07064(19) 0.0512(9) Uani 1 1 d . . . . .
H43 H 0.372703 1.073473 0.045079 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3065(3) 0.9285(4) 0.0703(2) 0.0534(9) Uani 1 1 d . . . . .
H44 H 0.222016 0.977660 0.044649 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3427(4) 0.7991(4) 0.1082(2) 0.0636(11) Uani 1 1 d . . . . .
H45 H 0.283150 0.757708 0.108762 0.076 Uiso 1 1 calc R U . . .
C46 C 0.4673(3) 0.7287(4) 0.1458(2) 0.0488(9) Uani 1 1 d . . . . .
H46 H 0.490696 0.639788 0.172090 0.059 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'
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 B1 172.67(11) . . ?
N2 C1 N1 103.1(3) . . ?
N2 C1 Au1 125.7(2) . . ?
N1 C1 Au1 131.3(2) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C4 123.6(3) . . ?
C2 N1 C4 124.5(3) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C16 124.4(3) . . ?
C3 N2 C16 123.5(3) . . ?
C5 C4 C9 123.6(4) . . ?
C5 C4 N1 117.8(4) . . ?
C9 C4 N1 118.5(3) . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 C10 121.1(5) . . ?
C4 C5 C10 122.1(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C13 121.6(4) . . ?
C4 C9 C13 121.9(3) . . ?
C5 C10 C11 111.4(5) . . ?
C5 C10 C12 113.5(4) . . ?
C11 C10 C12 110.1(4) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C13 C14 110.6(4) . . ?
C9 C13 C15 112.5(5) . . ?
C14 C13 C15 111.0(5) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 123.9(4) . . ?
C17 C16 N2 117.8(3) . . ?
C21 C16 N2 118.3(4) . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C22 121.7(3) . . ?
C18 C17 C22 121.4(5) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 115.7(5) . . ?
C20 C21 C25 121.7(5) . . ?
C16 C21 C25 122.6(4) . . ?
C23 C22 C24 110.8(6) . . ?
C23 C22 C17 112.3(4) . . ?
C24 C22 C17 112.8(5) . . ?
C23 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
C17 C22 H22 106.8 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C25 C27 110.9(5) . . ?
C26 C25 C21 111.3(5) . . ?
C27 C25 C21 113.5(5) . . ?
C26 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C21 C25 H25 106.9 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 B1 C35 114.7(3) . . ?
C28 B1 N3 106.0(2) . . ?
C35 B1 N3 103.8(2) . . ?
C28 B1 Au1 103.8(2) . . ?
C35 B1 Au1 120.2(2) . . ?
N3 B1 Au1 107.37(19) . . ?
C33 C28 C29 114.4(3) . . ?
C33 C28 B1 123.9(3) . . ?
C29 C28 B1 121.5(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 C34 118.0(3) . . ?
C28 C29 C34 121.3(3) . . ?
C31 C30 C29 122.7(4) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 118.8(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 124.3(4) . . ?
C32 C33 H33 117.9 . . ?
C28 C33 H33 117.9 . . ?
C29 C34 H34 109.5 . . ?
C29 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C35 C36 115.2(3) . . ?
C40 C35 B1 120.8(3) . . ?
C36 C35 B1 124.0(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 C41 118.0(3) . . ?
C35 C36 C41 122.0(3) . . ?
C38 C37 C36 122.4(4) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 123.8(4) . . ?
C39 C40 H40 118.1 . . ?
C35 C40 H40 118.1 . . ?
C36 C41 H41 109.5 . . ?
C36 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 N3 C46 117.5(3) . . ?
C42 N3 B1 119.2(3) . . ?
C46 N3 B1 123.2(3) . . ?
N3 C42 C43 122.9(3) . . ?
N3 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
N3 C46 C45 122.0(3) . . ?
N3 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
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 2.082(3) . ?
Au1 B1 2.160(4) . ?
C1 N2 1.358(4) . ?
C1 N1 1.359(4) . ?
N1 C2 1.373(5) . ?
N1 C4 1.439(4) . ?
C2 C3 1.337(5) . ?
C2 H2 0.9400 . ?
C3 N2 1.384(4) . ?
C3 H3 0.9400 . ?
N2 C16 1.439(4) . ?
C4 C5 1.392(5) . ?
C4 C9 1.396(6) . ?
C5 C6 1.376(7) . ?
C5 C10 1.501(7) . ?
C6 C7 1.369(9) . ?
C6 H6 0.9400 . ?
C7 C8 1.366(9) . ?
C7 H7 0.9400 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9400 . ?
C9 C13 1.511(6) . ?
C10 C11 1.526(6) . ?
C10 C12 1.552(6) . ?
C10 H10 0.9900 . ?
C11 H11 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.512(7) . ?
C13 C15 1.518(8) . ?
C13 H13 0.9900 . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.388(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.400(5) . ?
C17 C22 1.514(6) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.348(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.394(7) . ?
C20 H20 0.9400 . ?
C21 C25 1.516(7) . ?
C22 C23 1.462(7) . ?
C22 C24 1.495(8) . ?
C22 H22 0.9900 . ?
C23 H23 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.499(7) . ?
C25 C27 1.506(7) . ?
C25 H25 0.9900 . ?
C26 H26 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
B1 C28 1.621(5) . ?
B1 C35 1.638(4) . ?
B1 N3 1.679(4) . ?
C28 C33 1.400(4) . ?
C28 C29 1.423(4) . ?
C29 C30 1.387(5) . ?
C29 C34 1.516(5) . ?
C30 C31 1.362(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.378(6) . ?
C31 H31 0.9400 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 H34 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.395(5) . ?
C35 C36 1.416(5) . ?
C36 C37 1.400(5) . ?
C36 C41 1.498(5) . ?
C37 C38 1.371(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.361(6) . ?
C38 H38 0.9400 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N3 C42 1.328(4) . ?
N3 C46 1.329(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.350(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.364(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
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 0.5(4) . . . . ?
Au1 C1 N1 C2 179.3(3) . . . . ?
N2 C1 N1 C4 -174.9(3) . . . . ?
Au1 C1 N1 C4 3.9(5) . . . . ?
C1 N1 C2 C3 -0.7(4) . . . . ?
C4 N1 C2 C3 174.6(3) . . . . ?
N1 C2 C3 N2 0.6(5) . . . . ?
N1 C1 N2 C3 -0.1(4) . . . . ?
Au1 C1 N2 C3 -179.0(3) . . . . ?
N1 C1 N2 C16 175.5(3) . . . . ?
Au1 C1 N2 C16 -3.3(5) . . . . ?
C2 C3 N2 C1 -0.3(5) . . . . ?
C2 C3 N2 C16 -176.0(3) . . . . ?
C1 N1 C4 C5 93.3(4) . . . . ?
C2 N1 C4 C5 -81.5(4) . . . . ?
C1 N1 C4 C9 -86.6(4) . . . . ?
C2 N1 C4 C9 98.6(4) . . . . ?
C9 C4 C5 C6 -3.4(6) . . . . ?
N1 C4 C5 C6 176.7(4) . . . . ?
C9 C4 C5 C10 173.0(4) . . . . ?
N1 C4 C5 C10 -6.8(6) . . . . ?
C4 C5 C6 C7 2.2(8) . . . . ?
C10 C5 C6 C7 -174.4(6) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C7 C8 C9 C4 -0.2(8) . . . . ?
C7 C8 C9 C13 -178.5(5) . . . . ?
C5 C4 C9 C8 2.5(6) . . . . ?
N1 C4 C9 C8 -177.7(4) . . . . ?
C5 C4 C9 C13 -179.2(4) . . . . ?
N1 C4 C9 C13 0.7(6) . . . . ?
C6 C5 C10 C11 76.0(6) . . . . ?
C4 C5 C10 C11 -100.3(5) . . . . ?
C6 C5 C10 C12 -48.9(7) . . . . ?
C4 C5 C10 C12 134.7(5) . . . . ?
C8 C9 C13 C14 80.2(6) . . . . ?
C4 C9 C13 C14 -98.1(5) . . . . ?
C8 C9 C13 C15 -44.7(7) . . . . ?
C4 C9 C13 C15 137.1(5) . . . . ?
C1 N2 C16 C17 102.6(4) . . . . ?
C3 N2 C16 C17 -82.2(5) . . . . ?
C1 N2 C16 C21 -78.3(4) . . . . ?
C3 N2 C16 C21 96.9(4) . . . . ?
C21 C16 C17 C18 -2.8(6) . . . . ?
N2 C16 C17 C18 176.3(3) . . . . ?
C21 C16 C17 C22 174.9(4) . . . . ?
N2 C16 C17 C22 -6.0(6) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C22 C17 C18 C19 -178.4(4) . . . . ?
C17 C18 C19 C20 3.8(8) . . . . ?
C18 C19 C20 C21 -3.4(9) . . . . ?
C19 C20 C21 C16 -0.1(7) . . . . ?
C19 C20 C21 C25 178.5(5) . . . . ?
C17 C16 C21 C20 3.3(6) . . . . ?
N2 C16 C21 C20 -175.8(4) . . . . ?
C17 C16 C21 C25 -175.3(4) . . . . ?
N2 C16 C21 C25 5.6(6) . . . . ?
C16 C17 C22 C23 -93.6(6) . . . . ?
C18 C17 C22 C23 84.0(6) . . . . ?
C16 C17 C22 C24 140.2(5) . . . . ?
C18 C17 C22 C24 -42.2(7) . . . . ?
C20 C21 C25 C26 78.6(6) . . . . ?
C16 C21 C25 C26 -102.9(6) . . . . ?
C20 C21 C25 C27 -47.3(6) . . . . ?
C16 C21 C25 C27 131.2(5) . . . . ?
C35 B1 C28 C33 119.9(3) . . . . ?
N3 B1 C28 C33 6.0(4) . . . . ?
Au1 B1 C28 C33 -107.0(3) . . . . ?
C35 B1 C28 C29 -65.4(4) . . . . ?
N3 B1 C28 C29 -179.3(3) . . . . ?
Au1 B1 C28 C29 67.7(3) . . . . ?
C33 C28 C29 C30 -0.5(5) . . . . ?
B1 C28 C29 C30 -175.6(3) . . . . ?
C33 C28 C29 C34 177.4(3) . . . . ?
B1 C28 C29 C34 2.2(5) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C34 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C28 1.2(6) . . . . ?
C29 C28 C33 C32 -0.7(5) . . . . ?
B1 C28 C33 C32 174.3(3) . . . . ?
C28 B1 C35 C40 -7.5(4) . . . . ?
N3 B1 C35 C40 107.7(3) . . . . ?
Au1 B1 C35 C40 -132.4(3) . . . . ?
C28 B1 C35 C36 173.8(3) . . . . ?
N3 B1 C35 C36 -71.0(3) . . . . ?
Au1 B1 C35 C36 48.9(4) . . . . ?
C40 C35 C36 C37 2.6(4) . . . . ?
B1 C35 C36 C37 -178.6(3) . . . . ?
C40 C35 C36 C41 -178.0(3) . . . . ?
B1 C35 C36 C41 0.8(5) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C41 C36 C37 C38 178.0(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C35 0.3(5) . . . . ?
C36 C35 C40 C39 -1.6(5) . . . . ?
B1 C35 C40 C39 179.6(3) . . . . ?
C28 B1 N3 C42 75.0(3) . . . . ?
C35 B1 N3 C42 -46.3(4) . . . . ?
Au1 B1 N3 C42 -174.5(3) . . . . ?
C28 B1 N3 C46 -101.0(3) . . . . ?
C35 B1 N3 C46 137.8(3) . . . . ?
Au1 B1 N3 C46 9.5(4) . . . . ?
C46 N3 C42 C43 -0.3(5) . . . . ?
B1 N3 C42 C43 -176.5(3) . . . . ?
N3 C42 C43 C44 0.0(6) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C42 N3 C46 C45 0.6(6) . . . . ?
B1 N3 C46 C45 176.6(4) . . . . ?
C44 C45 C46 N3 -0.6(7) . . . . ?
