#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559582.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_1559582
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         'C96 H08 Au2 B2 Cl2 F2 N4 O2, C6 H14'
_chemical_formula_sum            'C102 H122 Au2 B2 Cl2 F2 N4 O2'
_chemical_formula_weight         1960.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 104.3866(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7485(2)
_cell_length_b                   22.6769(4)
_cell_length_c                   19.5737(4)
_cell_measurement_reflns_used    23036
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.7230
_cell_measurement_theta_min      2.0110
_cell_volume                     4621.34(16)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/1 (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 1.000
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33578
_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    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+2.7396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9235
_reflns_number_total             10604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05478j3.cif
_cod_data_source_block           9
_cod_depositor_comments
;Adding full bibliography for 1559577--1559587.cif.

 Adding full bibliography for 1559577--1559587.cif.
;
_cod_original_cell_volume        4621.33(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559582
_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   0.714
_shelx_estimated_absorpt_t_max   0.803
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_oxdiff_exptl_absorpt_empirical_full_max 1.848
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.20150(2) 0.35446(2) 0.48962(2) 0.01556(4) Uani 1 1 d . . . . .
C1 C 0.1463(2) 0.43223(10) 0.43977(13) 0.0170(5) Uani 1 1 d . . . . .
O1 O 0.11481(16) 0.44169(7) 0.37379(9) 0.0189(4) Uani 1 1 d . . . . .
B1 B 0.1112(3) 0.40118(12) 0.30939(16) 0.0193(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06878(6) 0.32298(3) 0.33061(4) 0.02571(14) Uani 1 1 d . . . . .
C2 C 0.1489(2) 0.48693(10) 0.48193(14) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.1223(2) 0.54235(11) 0.44919(15) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.098434 0.544808 0.399172 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1304(2) 0.59329(11) 0.48897(15) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.112503 0.630728 0.466931 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1650(2) 0.58829(11) 0.56146(15) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.1890(2) 0.53511(11) 0.59630(15) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.209786 0.533134 0.646343 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1817(2) 0.48445(11) 0.55550(14) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.199449 0.447279 0.578211 0.024 Uiso 1 1 calc R U . . .
F1 F 0.17779(16) 0.63818(7) 0.60038(10) 0.0336(4) Uani 1 1 d . . . . .
C8 C -0.0040(2) 0.43057(11) 0.24896(14) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.0121(3) 0.48482(12) 0.21575(15) 0.0265(6) Uani 1 1 d . . . . .
C10 C -0.0910(3) 0.50843(13) 0.16492(16) 0.0328(7) Uani 1 1 d . . . . .
H5 H -0.079000 0.544222 0.142160 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2103(3) 0.48120(14) 0.14672(16) 0.0353(7) Uani 1 1 d . . . . .
H6 H -0.278511 0.497848 0.111599 0.042 Uiso 1 1 calc R U . . .
C12 C -0.2284(3) 0.42970(13) 0.18025(16) 0.0314(7) Uani 1 1 d . . . . .
H7 H -0.310168 0.411111 0.169311 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1266(2) 0.40497(12) 0.23020(15) 0.0245(6) Uani 1 1 d . . . . .
H8 H -0.140689 0.369270 0.252537 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1373(3) 0.51818(12) 0.23351(18) 0.0351(7) Uani 1 1 d . . . . .
H9 H 0.201440 0.496526 0.215572 0.053 Uiso 1 1 calc R U . . .
H10 H 0.167356 0.522372 0.284809 0.053 Uiso 1 1 calc R U . . .
H11 H 0.124449 0.557337 0.211702 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2555(2) 0.39885(10) 0.29756(15) 0.0215(5) Uani 1 1 d . . . . .
C16 C 0.2835(3) 0.37250(12) 0.23796(16) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.4104(3) 0.37005(13) 0.23194(19) 0.0352(7) Uani 1 1 d . . . . .
H12 H 0.427874 0.352509 0.191239 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5112(3) 0.39256(13) 0.28378(18) 0.0339(7) Uani 1 1 d . . . . .
H13 H 0.596804 0.390296 0.278886 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4856(3) 0.41817(12) 0.34233(17) 0.0309(7) Uani 1 1 d . . . . .
H14 H 0.553815 0.433686 0.378412 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3600(3) 0.42143(11) 0.34886(16) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.344262 0.439636 0.389604 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1799(3) 0.34556(15) 0.18009(19) 0.0401(8) Uani 1 1 d . . . . .
H16 H 0.216420 0.333844 0.140947 0.060 Uiso 1 1 calc R U . . .
H17 H 0.111455 0.374505 0.163344 0.060 Uiso 1 1 calc R U . . .
H18 H 0.144586 0.310804 0.198318 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2748(2) 0.28368(10) 0.55033(13) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.33925(18) 0.28759(8) 0.61908(11) 0.0168(4) Uani 1 1 d . . . . .
C23 C 0.3846(2) 0.23314(11) 0.64639(14) 0.0214(5) Uani 1 1 d . . . . .
H19 H 0.431568 0.224810 0.693286 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3486(2) 0.19429(11) 0.59282(14) 0.0220(5) Uani 1 1 d . . . . .
H20 H 0.365858 0.153157 0.594627 0.026 Uiso 1 1 calc R U . . .
N2 N 0.28136(19) 0.22605(9) 0.53447(12) 0.0177(4) Uani 1 1 d . . . . .
C25 C 0.3563(2) 0.34204(10) 0.65864(13) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.4517(2) 0.38140(11) 0.64913(14) 0.0203(5) Uani 1 1 d . . . . .
C27 C 0.4664(3) 0.43336(11) 0.68847(15) 0.0258(6) Uani 1 1 d . . . . .
H21 H 0.530923 0.460805 0.684328 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3889(3) 0.44557(12) 0.73326(15) 0.0295(6) Uani 1 1 d . . . . .
H22 H 0.400586 0.481330 0.759359 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2943(3) 0.40635(12) 0.74070(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.241634 0.415581 0.771661 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2756(2) 0.35326(11) 0.70305(14) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.5367(3) 0.36818(12) 0.59964(16) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.495330 0.335591 0.567543 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6691(3) 0.34644(14) 0.64084(19) 0.0378(7) Uani 1 1 d . . . . .
H25 H 0.710883 0.377056 0.674009 0.057 Uiso 1 1 calc R U . . .
H26 H 0.722013 0.337731 0.607897 0.057 Uiso 1 1 calc R U . . .
H27 H 0.659092 0.310612 0.666968 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5488(3) 0.42133(15) 0.55372(19) 0.0395(8) Uani 1 1 d . . . . .
H28 H 0.462945 0.435910 0.530317 0.059 Uiso 1 1 calc R U . . .
H29 H 0.593826 0.409566 0.518065 0.059 Uiso 1 1 calc R U . . .
H30 H 0.597325 0.452596 0.583318 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1727(3) 0.30976(13) 0.71130(16) 0.0288(6) Uani 1 1 d . . . . .
H31 H 0.161946 0.280148 0.672418 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0425(3) 0.33973(16) 0.7048(2) 0.0453(9) Uani 1 1 d . . . . .
H32 H 0.048028 0.366272 0.744956 0.068 Uiso 1 1 calc R U . . .
H33 H -0.023187 0.309666 0.704434 0.068 Uiso 1 1 calc R U . . .
H34 H 0.019304 0.362414 0.660842 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2153(3) 0.27647(15) 0.78163(19) 0.0412(8) Uani 1 1 d . . . . .
H35 H 0.299108 0.258081 0.784970 0.062 Uiso 1 1 calc R U . . .
H36 H 0.152005 0.245928 0.783978 0.062 Uiso 1 1 calc R U . . .
H37 H 0.221978 0.304187 0.820795 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2309(2) 0.20128(10) 0.46525(14) 0.0202(5) Uani 1 1 d . . . . .
C38 C 0.1044(3) 0.18030(11) 0.44865(16) 0.0267(6) Uani 1 1 d . . . . .
C39 C 0.0573(3) 0.15893(13) 0.38042(18) 0.0382(8) Uani 1 1 d . . . . .
H38 H -0.028238 0.144512 0.366404 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1327(4) 0.15835(14) 0.33292(18) 0.0433(8) Uani 1 1 d . . . . .
H39 H 0.097944 0.143881 0.286550 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2580(3) 0.17846(13) 0.35155(17) 0.0364(7) Uani 1 1 d . . . . .
H40 H 0.308730 0.177275 0.318140 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3105(3) 0.20050(11) 0.41919(15) 0.0258(6) Uani 1 1 d . . . . .
C43 C 0.0218(3) 0.18240(13) 0.50060(18) 0.0353(7) Uani 1 1 d . . . . .
H41 H 0.080632 0.186549 0.548721 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0667(3) 0.23663(15) 0.4879(2) 0.0454(9) Uani 1 1 d . . . . .
H42 H -0.014543 0.272514 0.491880 0.068 Uiso 1 1 calc R U . . .
H43 H -0.117324 0.237552 0.523190 0.068 Uiso 1 1 calc R U . . .
H44 H -0.124504 0.234406 0.440622 0.068 Uiso 1 1 calc R U . . .
C45 C -0.0576(4) 0.12618(16) 0.5008(3) 0.0609(12) Uani 1 1 d . . . . .
H45 H -0.120190 0.122074 0.455148 0.091 Uiso 1 1 calc R U . . .
H46 H -0.102843 0.128701 0.538388 0.091 Uiso 1 1 calc R U . . .
H47 H -0.000362 0.091864 0.508876 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4480(3) 0.22292(12) 0.44009(18) 0.0321(7) Uani 1 1 d . . . . .
H48 H 0.464932 0.236837 0.490036 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5448(3) 0.17449(16) 0.4378(3) 0.0662(14) Uani 1 1 d . . . . .
H49 H 0.528992 0.158846 0.389690 0.099 Uiso 1 1 calc R U . . .
H50 H 0.535863 0.142724 0.470141 0.099 Uiso 1 1 calc R U . . .
H51 H 0.631954 0.190713 0.451927 0.099 Uiso 1 1 calc R U . . .
C48 C 0.4681(4) 0.27452(17) 0.3961(3) 0.0760(16) Uani 1 1 d . . . . .
H52 H 0.448067 0.262922 0.346372 0.114 Uiso 1 1 calc R U . . .
H53 H 0.557809 0.287419 0.411062 0.114 Uiso 1 1 calc R U . . .
H54 H 0.411607 0.306958 0.402272 0.114 Uiso 1 1 calc R U . . .
C49 C 0.2064(8) 0.0170(5) 0.4373(8) 0.090(3) Uani 0.5 1 d D U P A 1
H55 H 0.131794 -0.008408 0.419139 0.134 Uiso 0.5 1 calc R U P A 1
H56 H 0.193586 0.039619 0.477654 0.134 Uiso 0.5 1 calc R U P A 1
H57 H 0.216689 0.044171 0.400147 0.134 Uiso 0.5 1 calc R U P A 1
C50 C 0.3273(8) -0.0211(3) 0.4607(5) 0.074(2) Uani 0.5 1 d D U P A 1
H58 H 0.340009 -0.044411 0.420171 0.089 Uiso 0.5 1 calc R U P A 1
H59 H 0.316858 -0.048972 0.497839 0.089 Uiso 0.5 1 calc R U P A 1
C51 C 0.4448(7) 0.0182(4) 0.4892(5) 0.067(2) Uani 0.5 1 d D U P A 1
H60 H 0.456064 0.045906 0.452107 0.081 Uiso 0.5 1 calc R U P A 1
H61 H 0.432512 0.041580 0.529789 0.081 Uiso 0.5 1 calc R U P A 1
C52 C 0.2026(8) 0.0002(5) 0.4220(8) 0.084(3) Uani 0.5 1 d D U P B 2
H62 H 0.133981 0.029179 0.405949 0.125 Uiso 0.5 1 calc R U P B 2
H63 H 0.214090 -0.022791 0.381611 0.125 Uiso 0.5 1 calc R U P B 2
H64 H 0.179473 -0.026345 0.456440 0.125 Uiso 0.5 1 calc R U P B 2
C53 C 0.3282(8) 0.0322(3) 0.4565(5) 0.078(2) Uani 0.5 1 d D U P B 2
H65 H 0.350930 0.059412 0.421997 0.093 Uiso 0.5 1 calc R U P B 2
H66 H 0.316262 0.055853 0.496935 0.093 Uiso 0.5 1 calc R U P B 2
C54 C 0.4372(8) -0.0120(4) 0.4822(5) 0.073(2) Uani 0.5 1 d D U P B 2
H67 H 0.410625 -0.039876 0.514848 0.088 Uiso 0.5 1 calc R U P B 2
H68 H 0.447360 -0.035100 0.440972 0.088 Uiso 0.5 1 calc R U P B 2
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'
F F 0.0171 0.0103 '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 C22 171.66(9) . . ?
O1 C1 C2 112.8(2) . . ?
O1 C1 Au1 127.43(18) . . ?
C2 C1 Au1 119.66(18) . . ?
C1 O1 B1 132.26(19) . . ?
O1 B1 C15 107.6(2) . . ?
O1 B1 C8 102.05(19) . . ?
C15 B1 C8 119.4(2) . . ?
O1 B1 Cl1 109.47(18) . . ?
C15 B1 Cl1 106.86(17) . . ?
C8 B1 Cl1 111.09(17) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 120.3(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 118.3(2) . . ?
F1 C5 C6 118.3(3) . . ?
F1 C5 C4 118.3(2) . . ?
C6 C5 C4 123.4(2) . . ?
C5 C6 C7 117.5(3) . . ?
C6 C7 C2 121.5(2) . . ?
C13 C8 C9 116.8(2) . . ?
C13 C8 B1 121.1(2) . . ?
C9 C8 B1 122.0(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C14 118.4(3) . . ?
C8 C9 C14 122.1(2) . . ?
C11 C10 C9 122.0(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 C13 119.8(3) . . ?
C12 C13 C8 122.7(3) . . ?
C20 C15 C16 116.7(2) . . ?
C20 C15 B1 120.6(2) . . ?
C16 C15 B1 122.7(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 C21 118.3(3) . . ?
C15 C16 C21 121.6(3) . . ?
C18 C17 C16 121.7(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C15 122.6(3) . . ?
N2 C22 N1 104.40(19) . . ?
N2 C22 Au1 131.63(18) . . ?
N1 C22 Au1 123.81(17) . . ?
C22 N1 C23 111.7(2) . . ?
C22 N1 C25 123.62(19) . . ?
C23 N1 C25 124.7(2) . . ?
C24 C23 N1 106.0(2) . . ?
C23 C24 N2 106.9(2) . . ?
C22 N2 C24 111.0(2) . . ?
C22 N2 C37 124.4(2) . . ?
C24 N2 C37 124.5(2) . . ?
C30 C25 C26 123.6(2) . . ?
C30 C25 N1 118.3(2) . . ?
C26 C25 N1 118.1(2) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C31 121.0(2) . . ?
C25 C26 C31 122.2(2) . . ?
C28 C27 C26 121.1(3) . . ?
C27 C28 C29 120.9(2) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C30 C29 117.1(2) . . ?
C25 C30 C34 121.9(2) . . ?
C29 C30 C34 121.0(3) . . ?
C26 C31 C33 111.9(2) . . ?
C26 C31 C32 110.8(2) . . ?
C33 C31 C32 111.1(2) . . ?
C30 C34 C35 112.2(2) . . ?
C30 C34 C36 110.5(2) . . ?
C35 C34 C36 110.8(3) . . ?
C42 C37 C38 124.4(2) . . ?
C42 C37 N2 117.8(2) . . ?
C38 C37 N2 117.8(2) . . ?
C39 C38 C37 116.2(3) . . ?
C39 C38 C43 121.6(3) . . ?
C37 C38 C43 122.2(3) . . ?
C40 C39 C38 121.1(3) . . ?
C39 C40 C41 121.1(3) . . ?
C40 C41 C42 120.4(3) . . ?
C37 C42 C41 116.8(3) . . ?
C37 C42 C46 122.4(3) . . ?
C41 C42 C46 120.8(3) . . ?
C38 C43 C45 113.3(3) . . ?
C38 C43 C44 111.2(3) . . ?
C45 C43 C44 110.1(3) . . ?
C48 C46 C42 112.1(3) . . ?
C48 C46 C47 110.4(3) . . ?
C42 C46 C47 112.2(3) . . ?
C49 C50 C51 109.9(4) . . ?
C51 C51 C50 108.7(9) 3_656 . ?
C54 C53 C52 110.7(4) . . ?
C54 C54 C53 117.0(10) 3_656 . ?
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 2.032(2) . ?
Au1 C22 2.035(2) . ?
C1 O1 1.269(3) . ?
C1 C2 1.486(3) . ?
O1 B1 1.552(3) . ?
B1 C15 1.624(4) . ?
B1 C8 1.628(4) . ?
B1 Cl1 1.903(3) . ?
C2 C7 1.396(4) . ?
C2 C3 1.407(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.379(4) . ?
C5 F1 1.352(3) . ?
C5 C6 1.378(4) . ?
C6 C7 1.390(4) . ?
C8 C13 1.403(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.507(4) . ?
C10 C11 1.387(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.392(4) . ?
C15 C20 1.405(4) . ?
C15 C16 1.409(4) . ?
C16 C17 1.399(4) . ?
C16 C21 1.506(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.372(5) . ?
C19 C20 1.389(4) . ?
C22 N2 1.349(3) . ?
C22 N1 1.355(3) . ?
N1 C23 1.385(3) . ?
N1 C25 1.445(3) . ?
C23 C24 1.351(4) . ?
C24 N2 1.391(3) . ?
N2 C37 1.442(3) . ?
C25 C30 1.395(4) . ?
C25 C26 1.406(4) . ?
C26 C27 1.395(4) . ?
C26 C31 1.517(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.400(4) . ?
C30 C34 1.521(4) . ?
C31 C33 1.528(4) . ?
C31 C32 1.532(4) . ?
C34 C35 1.532(4) . ?
C34 C36 1.537(4) . ?
C37 C42 1.388(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.507(5) . ?
C39 C40 1.376(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.396(4) . ?
C42 C46 1.520(4) . ?
C43 C45 1.534(4) . ?
C43 C44 1.536(4) . ?
C46 C48 1.500(5) . ?
C46 C47 1.521(5) . ?
C49 C50 1.533(5) . ?
C50 C51 1.534(5) . ?
C51 C51 1.421(17) 3_656 ?
C52 C53 1.534(5) . ?
C53 C54 1.529(5) . ?
C54 C54 1.463(18) 3_656 ?
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
C2 C1 O1 B1 173.2(2) . . . . ?
Au1 C1 O1 B1 -2.6(4) . . . . ?
C1 O1 B1 C15 -82.9(3) . . . . ?
C1 O1 B1 C8 150.6(2) . . . . ?
C1 O1 B1 Cl1 32.9(3) . . . . ?
O1 C1 C2 C7 -180.0(2) . . . . ?
Au1 C1 C2 C7 -3.9(3) . . . . ?
O1 C1 C2 C3 -1.8(3) . . . . ?
Au1 C1 C2 C3 174.35(18) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 -177.2(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 F1 177.5(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
F1 C5 C6 C7 -176.9(2) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C1 C2 C7 C6 177.9(2) . . . . ?
O1 B1 C8 C13 -102.5(3) . . . . ?
C15 B1 C8 C13 139.1(2) . . . . ?
Cl1 B1 C8 C13 14.1(3) . . . . ?
O1 B1 C8 C9 73.7(3) . . . . ?
C15 B1 C8 C9 -44.7(4) . . . . ?
Cl1 B1 C8 C9 -169.7(2) . . . . ?
C13 C8 C9 C10 -2.6(4) . . . . ?
B1 C8 C9 C10 -179.0(3) . . . . ?
C13 C8 C9 C14 177.3(3) . . . . ?
B1 C8 C9 C14 1.0(4) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C14 C9 C10 C11 -178.5(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C9 C8 C13 C12 1.7(4) . . . . ?
B1 C8 C13 C12 178.1(3) . . . . ?
O1 B1 C15 C20 11.4(3) . . . . ?
C8 B1 C15 C20 126.9(3) . . . . ?
Cl1 B1 C15 C20 -106.1(2) . . . . ?
O1 B1 C15 C16 -171.3(2) . . . . ?
C8 B1 C15 C16 -55.8(3) . . . . ?
Cl1 B1 C15 C16 71.2(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
B1 C15 C16 C17 -177.8(3) . . . . ?
C20 C15 C16 C21 178.7(3) . . . . ?
B1 C15 C16 C21 1.2(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C21 C16 C17 C18 -178.4(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
B1 C15 C20 C19 177.3(2) . . . . ?
N2 C22 N1 C23 -0.7(3) . . . . ?
Au1 C22 N1 C23 -176.58(17) . . . . ?
N2 C22 N1 C25 -179.9(2) . . . . ?
Au1 C22 N1 C25 4.2(3) . . . . ?
C22 N1 C23 C24 0.7(3) . . . . ?
C25 N1 C23 C24 179.9(2) . . . . ?
N1 C23 C24 N2 -0.5(3) . . . . ?
N1 C22 N2 C24 0.3(3) . . . . ?
Au1 C22 N2 C24 175.82(19) . . . . ?
N1 C22 N2 C37 -176.8(2) . . . . ?
Au1 C22 N2 C37 -1.3(4) . . . . ?
C23 C24 N2 C22 0.1(3) . . . . ?
C23 C24 N2 C37 177.2(2) . . . . ?
C22 N1 C25 C30 99.8(3) . . . . ?
C23 N1 C25 C30 -79.3(3) . . . . ?
C22 N1 C25 C26 -78.9(3) . . . . ?
C23 N1 C25 C26 101.9(3) . . . . ?
C30 C25 C26 C27 1.8(4) . . . . ?
N1 C25 C26 C27 -179.5(2) . . . . ?
C30 C25 C26 C31 -179.2(2) . . . . ?
N1 C25 C26 C31 -0.5(3) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C31 C26 C27 C28 179.7(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
N1 C25 C30 C29 -180.0(2) . . . . ?
C26 C25 C30 C34 179.4(2) . . . . ?
N1 C25 C30 C34 0.7(4) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C28 C29 C30 C34 179.6(2) . . . . ?
C27 C26 C31 C33 -46.4(3) . . . . ?
C25 C26 C31 C33 134.6(3) . . . . ?
C27 C26 C31 C32 78.1(3) . . . . ?
C25 C26 C31 C32 -100.9(3) . . . . ?
C25 C30 C34 C35 -132.0(3) . . . . ?
C29 C30 C34 C35 48.8(4) . . . . ?
C25 C30 C34 C36 103.8(3) . . . . ?
C29 C30 C34 C36 -75.4(3) . . . . ?
C22 N2 C37 C42 88.0(3) . . . . ?
C24 N2 C37 C42 -88.7(3) . . . . ?
C22 N2 C37 C38 -91.2(3) . . . . ?
C24 N2 C37 C38 92.1(3) . . . . ?
C42 C37 C38 C39 -1.7(4) . . . . ?
N2 C37 C38 C39 177.5(2) . . . . ?
C42 C37 C38 C43 -179.8(3) . . . . ?
N2 C37 C38 C43 -0.6(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C43 C38 C39 C40 178.6(3) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C38 C37 C42 C41 1.6(4) . . . . ?
N2 C37 C42 C41 -177.6(2) . . . . ?
C38 C37 C42 C46 -179.0(2) . . . . ?
N2 C37 C42 C46 1.8(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C40 C41 C42 C46 -179.8(3) . . . . ?
C39 C38 C43 C45 43.9(4) . . . . ?
C37 C38 C43 C45 -138.2(3) . . . . ?
C39 C38 C43 C44 -80.7(3) . . . . ?
C37 C38 C43 C44 97.2(3) . . . . ?
C37 C42 C46 C48 -117.5(4) . . . . ?
C41 C42 C46 C48 61.9(4) . . . . ?
C37 C42 C46 C47 117.7(3) . . . . ?
C41 C42 C46 C47 -63.0(4) . . . . ?
C49 C50 C51 C51 179.8(11) . . . 3_656 ?
C52 C53 C54 C54 -178.7(12) . . . 3_656 ?
