#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:57:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559578.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_1559578
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         'C60 H70 Au B N4'
_chemical_formula_sum            'C60 H70 Au B N4'
_chemical_formula_weight         1054.97
_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                96.941(2)
_cell_angle_beta                 104.913(3)
_cell_angle_gamma                104.703(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9510(3)
_cell_length_b                   12.9306(3)
_cell_length_c                   18.7852(6)
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.7540
_cell_measurement_theta_min      1.6680
_cell_volume                     2658.95(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      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.800
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45273
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.916
_diffrn_reflns_theta_min         1.661
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28413
_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            green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.606
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0450
_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)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             13468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05478j3.cif
_cod_data_source_block           6-Mes
_cod_depositor_comments
;Adding full bibliography for 1559577--1559587.cif.

 Adding full bibliography for 1559577--1559587.cif.
;
_cod_original_cell_volume        2658.94(13)
_cod_database_code               1559578
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_oxdiff_exptl_absorpt_empirical_full_max 3.904
_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, -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 0.77002(2) 0.78328(2) 0.26388(2) 0.03889(7) Uani 1 1 d . . . . .
C1 C 0.7293(4) 0.9194(3) 0.2397(2) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.6606(4) 0.9717(3) 0.2682(2) 0.0443(9) Uani 1 1 d . . . . .
C2 C 0.6646(5) 1.0694(3) 0.2442(3) 0.0504(12) Uani 1 1 d . . . . .
H2 H 0.625896 1.119436 0.257255 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7340(4) 1.0780(3) 0.1989(3) 0.0440(11) Uani 1 1 d . . . . .
H3 H 0.752127 1.134663 0.173691 0.053 Uiso 1 1 calc R U . . .
N2 N 0.7744(3) 0.9866(2) 0.1965(2) 0.0370(8) Uani 1 1 d . . . . .
C4 C 0.5807(5) 0.9248(4) 0.3101(3) 0.0555(14) Uani 1 1 d . . . . .
C5 C 0.4613(5) 0.8700(4) 0.2689(4) 0.0668(17) Uani 1 1 d . . . . .
C6 C 0.3815(6) 0.8293(5) 0.3093(5) 0.095(3) Uani 1 1 d . . . . .
H6 H 0.300292 0.792809 0.284063 0.114 Uiso 1 1 calc R U . . .
C7 C 0.4244(9) 0.8439(6) 0.3870(6) 0.111(4) Uani 1 1 d . . . . .
H7 H 0.371189 0.816809 0.413387 0.134 Uiso 1 1 calc R U . . .
C8 C 0.5415(8) 0.8963(5) 0.4249(5) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.567006 0.903502 0.476854 0.112 Uiso 1 1 calc R U . . .
C9 C 0.6256(6) 0.9401(4) 0.3891(4) 0.0683(18) Uani 1 1 d . . . . .
C10 C 0.4178(5) 0.8491(5) 0.1833(4) 0.0746(19) Uani 1 1 d . . . . .
H10 H 0.478729 0.899641 0.167555 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2967(7) 0.8698(6) 0.1498(6) 0.113(3) Uani 1 1 d . . . . .
H11 H 0.232455 0.814013 0.156922 0.170 Uiso 1 1 calc R U . . .
H11A H 0.283430 0.868456 0.097058 0.170 Uiso 1 1 calc R U . . .
H11B H 0.297971 0.939777 0.174425 0.170 Uiso 1 1 calc R U . . .
C12 C 0.4117(6) 0.7339(5) 0.1492(4) 0.0805(18) Uani 1 1 d . . . . .
H12 H 0.489344 0.722340 0.167980 0.121 Uiso 1 1 calc R U . . .
H12A H 0.390438 0.724914 0.095427 0.121 Uiso 1 1 calc R U . . .
H12B H 0.351619 0.681832 0.162595 0.121 Uiso 1 1 calc R U . . .
C13 C 0.7575(8) 0.9927(5) 0.4318(4) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.798878 1.025306 0.397524 0.104 Uiso 1 1 calc R U . . .
C14 C 0.8189(7) 0.9099(5) 0.4628(4) 0.091(2) Uani 1 1 d . . . . .
H14 H 0.783668 0.881367 0.499574 0.137 Uiso 1 1 calc R U . . .
H14A H 0.904065 0.945166 0.485832 0.137 Uiso 1 1 calc R U . . .
H14B H 0.807285 0.851247 0.422498 0.137 Uiso 1 1 calc R U . . .
C15 C 0.7755(11) 1.0844(6) 0.4995(5) 0.144(4) Uani 1 1 d . . . . .
H15 H 0.750625 1.143586 0.481073 0.216 Uiso 1 1 calc R U . . .
H15A H 0.859452 1.110194 0.528685 0.216 Uiso 1 1 calc R U . . .
H15B H 0.727374 1.055667 0.530460 0.216 Uiso 1 1 calc R U . . .
C16 C 0.8514(4) 0.9647(3) 0.1526(2) 0.0376(9) Uani 1 1 d . . . . .
C17 C 0.7968(5) 0.9041(4) 0.0787(3) 0.0472(11) Uani 1 1 d . . . . .
C18 C 0.8739(6) 0.8871(4) 0.0373(3) 0.0565(13) Uani 1 1 d . . . . .
H18 H 0.840927 0.847527 -0.011769 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9978(5) 0.9275(4) 0.0674(3) 0.0539(13) Uani 1 1 d . . . . .
H19 H 1.047423 0.914231 0.038695 0.065 Uiso 1 1 calc R U . . .
C20 C 1.0482(5) 0.9869(4) 0.1388(3) 0.0524(12) Uani 1 1 d . . . . .
H20 H 1.132159 1.014417 0.158250 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9755(4) 1.0072(3) 0.1837(3) 0.0450(11) Uani 1 1 d . . . . .
C22 C 0.6628(6) 0.8601(6) 0.0439(4) 0.0807(19) Uani 1 1 d . . . . .
H22 H 0.625388 0.871483 0.083775 0.097 Uiso 1 1 calc R U . . .
C23 C 0.6167(9) 0.9224(9) -0.0163(5) 0.143(4) Uani 1 1 d . . . . .
H23 H 0.633952 0.997490 0.006476 0.214 Uiso 1 1 calc R U . . .
H23A H 0.530781 0.890791 -0.038605 0.214 Uiso 1 1 calc R U . . .
H23B H 0.656622 0.917730 -0.054316 0.214 Uiso 1 1 calc R U . . .
C24 C 0.6242(7) 0.7392(6) 0.0134(5) 0.114(3) Uani 1 1 d . . . . .
H24 H 0.658814 0.725193 -0.026267 0.171 Uiso 1 1 calc R U . . .
H24A H 0.537398 0.712634 -0.005963 0.171 Uiso 1 1 calc R U . . .
H24B H 0.651912 0.702574 0.052858 0.171 Uiso 1 1 calc R U . . .
C25 C 1.0344(5) 1.0706(5) 0.2624(3) 0.0682(15) Uani 1 1 d . . . . .
H25 H 0.970002 1.080935 0.283431 0.082 Uiso 1 1 calc R U . . .
C26 C 1.1174(6) 1.1851(5) 0.2643(4) 0.094(2) Uani 1 1 d . . . . .
H26 H 1.179790 1.177326 0.242344 0.141 Uiso 1 1 calc R U . . .
H26A H 1.153835 1.223908 0.315420 0.141 Uiso 1 1 calc R U . . .
H26B H 1.070101 1.224839 0.236254 0.141 Uiso 1 1 calc R U . . .
C27 C 1.1061(8) 1.0098(7) 0.3123(4) 0.102(2) Uani 1 1 d . . . . .
H27 H 1.051835 0.943007 0.315757 0.154 Uiso 1 1 calc R U . . .
H27A H 1.145577 1.054493 0.361545 0.154 Uiso 1 1 calc R U . . .
H27B H 1.165873 0.993607 0.290743 0.154 Uiso 1 1 calc R U . . .
C28 C 0.8242(4) 0.6527(3) 0.2951(2) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.9305(4) 0.6486(3) 0.2937(3) 0.0432(10) Uani 1 1 d . . . . .
N3 N 1.0371(4) 0.6527(3) 0.2994(2) 0.0474(9) Uani 1 1 d . . . . .
C30 C 1.0743(4) 0.5981(3) 0.2421(3) 0.0440(11) Uani 1 1 d . . . . .
C31 C 1.1489(4) 0.5335(4) 0.2661(3) 0.0506(12) Uani 1 1 d . . . . .
C32 C 1.1850(4) 0.4777(4) 0.2124(3) 0.0508(12) Uani 1 1 d . . . . .
H32 H 1.231910 0.432137 0.226949 0.061 Uiso 1 1 calc R U . . .
C33 C 1.1531(5) 0.4881(4) 0.1378(3) 0.0530(12) Uani 1 1 d . . . . .
C34 C 1.0838(4) 0.5565(3) 0.1173(3) 0.0463(11) Uani 1 1 d . . . . .
H34 H 1.064724 0.565992 0.067836 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0416(4) 0.6116(3) 0.1678(3) 0.0429(10) Uani 1 1 d . . . . .
C36 C 1.1857(6) 0.5228(6) 0.3465(4) 0.080(2) Uani 1 1 d . . . . .
H36 H 1.218446 0.594040 0.378262 0.120 Uiso 1 1 calc R U . . .
H36A H 1.246083 0.485066 0.354237 0.120 Uiso 1 1 calc R U . . .
H36B H 1.116223 0.482381 0.358727 0.120 Uiso 1 1 calc R U . . .
C37 C 1.1955(6) 0.4261(5) 0.0816(3) 0.0716(16) Uani 1 1 d . . . . .
H37 H 1.282240 0.443176 0.099029 0.107 Uiso 1 1 calc R U . . .
H37A H 1.171738 0.446741 0.033849 0.107 Uiso 1 1 calc R U . . .
H37B H 1.159525 0.349190 0.076292 0.107 Uiso 1 1 calc R U . . .
C38 C 0.9642(5) 0.6840(4) 0.1422(3) 0.0547(13) Uani 1 1 d . . . . .
H38 H 0.969049 0.697866 0.093826 0.082 Uiso 1 1 calc R U . . .
H38A H 0.992811 0.751858 0.177772 0.082 Uiso 1 1 calc R U . . .
H38B H 0.881432 0.648366 0.138619 0.082 Uiso 1 1 calc R U . . .
N4 N 0.7494(3) 0.5648(3) 0.3208(2) 0.0382(8) Uani 1 1 d . . . . .
C39 C 0.7235(4) 0.6014(3) 0.3896(3) 0.0450(11) Uani 1 1 d . . . . .
C40 C 0.6063(4) 0.6044(4) 0.3859(3) 0.0485(11) Uani 1 1 d . . . . .
C41 C 0.5817(6) 0.6323(5) 0.4542(3) 0.0647(15) Uani 1 1 d . . . . .
H41 H 0.503840 0.633451 0.453238 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6704(6) 0.6577(5) 0.5219(3) 0.0691(16) Uani 1 1 d . . . . .
H42 H 0.652333 0.674496 0.566346 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7869(6) 0.6583(5) 0.5238(3) 0.0638(14) Uani 1 1 d . . . . .
H43 H 0.847148 0.677174 0.569798 0.077 Uiso 1 1 calc R U . . .
C44 C 0.8163(5) 0.6310(4) 0.4578(3) 0.0518(12) Uani 1 1 d . . . . .
C45 C 0.5087(5) 0.5802(5) 0.3131(3) 0.0597(14) Uani 1 1 d . . . . .
H45 H 0.542744 0.608369 0.275804 0.090 Uiso 1 1 calc R U . . .
H45A H 0.448058 0.613922 0.319333 0.090 Uiso 1 1 calc R U . . .
H45B H 0.472528 0.502708 0.297230 0.090 Uiso 1 1 calc R U . . .
C46 C 0.9445(5) 0.6315(4) 0.4634(3) 0.0626(13) Uani 1 1 d . . . . .
H46 H 0.943493 0.566782 0.431971 0.094 Uiso 1 1 calc R U . . .
H46A H 0.987418 0.633539 0.514617 0.094 Uiso 1 1 calc R U . . .
H46B H 0.984432 0.694644 0.447293 0.094 Uiso 1 1 calc R U . . .
B1 B 0.7072(5) 0.4572(4) 0.2825(3) 0.0416(11) Uani 1 1 d . . . . .
C47 C 0.7309(12) 0.4221(8) 0.2065(6) 0.029(4) Uani 0.5 1 d G . P A 1
C48 C 0.6835(12) 0.4521(10) 0.1392(7) 0.071(10) Uani 0.5 1 d G . P A 1
C49 C 0.7207(13) 0.4246(13) 0.0771(6) 0.069(7) Uani 0.5 1 d G . P A 1
H49 H 0.689006 0.444704 0.032055 0.083 Uiso 0.5 1 calc R U P A 1
C50 C 0.8054(13) 0.3672(13) 0.0823(7) 0.065(7) Uani 0.5 1 d G . P A 1
H50 H 0.830314 0.348895 0.040754 0.078 Uiso 0.5 1 calc R U P A 1
C51 C 0.8528(11) 0.3372(11) 0.1496(8) 0.059(6) Uani 0.5 1 d G . P A 1
H51 H 0.909486 0.298842 0.153115 0.071 Uiso 0.5 1 calc R U P A 1
C52 C 0.8156(11) 0.3647(9) 0.2117(6) 0.044(5) Uani 0.5 1 d G . P A 1
H52 H 0.847351 0.344599 0.256777 0.053 Uiso 0.5 1 calc R U P A 1
C53 C 0.5953(7) 0.5138(6) 0.1268(4) 0.0317(16) Uani 0.5 1 d . . P A 1
H53 H 0.633354 0.587541 0.154279 0.048 Uiso 0.5 1 calc R U P A 1
H53A H 0.528212 0.480501 0.143821 0.048 Uiso 0.5 1 calc R U P A 1
H53B H 0.566694 0.513969 0.074146 0.048 Uiso 0.5 1 calc R U P A 1
C54 C 0.6358(8) 0.3666(7) 0.3199(7) 0.028(2) Uani 0.5 1 d G . P A 1
C55 C 0.5257(8) 0.2889(7) 0.2809(4) 0.036(2) Uani 0.5 1 d G . P A 1
C56 C 0.4730(9) 0.2097(7) 0.3161(6) 0.048(3) Uani 0.5 1 d G . P A 1
H78 H 0.398316 0.159237 0.289851 0.058 Uiso 0.5 1 calc R U P A 1
C57 C 0.5286(6) 0.2042(4) 0.3887(4) 0.042(3) Uani 0.5 1 d G . P A 1
H79 H 0.492689 0.149744 0.410915 0.050 Uiso 0.5 1 calc R U P A 1
C58 C 0.6391(6) 0.2807(4) 0.4285(3) 0.048(2) Uani 0.5 1 d G . P A 1
H80 H 0.677182 0.277869 0.477794 0.058 Uiso 0.5 1 calc R U P A 1
C59 C 0.6927(5) 0.3614(4) 0.3947(3) 0.044(3) Uani 0.5 1 d G . P A 1
H81 H 0.766716 0.412346 0.421587 0.053 Uiso 0.5 1 calc R U P A 1
C60 C 0.4580(10) 0.2863(9) 0.1995(6) 0.046(3) Uani 0.5 1 d . . P A 1
H75 H 0.431901 0.350450 0.196862 0.069 Uiso 0.5 1 calc R U P A 1
H76 H 0.388704 0.222601 0.181531 0.069 Uiso 0.5 1 calc R U P A 1
H77 H 0.511000 0.284234 0.169011 0.069 Uiso 0.5 1 calc R U P A 1
C61 C 0.7479(7) 0.4275(6) 0.2052(4) 0.048(6) Uani 0.5 1 d G . P A 2
C62 C 0.8316(7) 0.3695(8) 0.2070(4) 0.034(4) Uani 0.5 1 d G . P A 2
C63 C 0.8543(9) 0.3327(9) 0.1410(5) 0.043(5) Uani 0.5 1 d G . P A 2
H63 H 0.910295 0.293954 0.142171 0.052 Uiso 0.5 1 calc R U P A 2
C64 C 0.7933(11) 0.3538(10) 0.0733(5) 0.045(5) Uani 0.5 1 d G . P A 2
H64 H 0.808438 0.329140 0.029128 0.055 Uiso 0.5 1 calc R U P A 2
C65 C 0.7095(10) 0.4117(9) 0.0715(4) 0.049(6) Uani 0.5 1 d G . P A 2
H65 H 0.668719 0.425805 0.026198 0.059 Uiso 0.5 1 calc R U P A 2
C66 C 0.6869(9) 0.4485(7) 0.1375(4) 0.035(6) Uani 0.5 1 d G . P A 2
H66 H 0.630854 0.487285 0.136311 0.042 Uiso 0.5 1 calc R U P A 2
C67 C 0.8963(12) 0.3468(10) 0.2851(8) 0.081(4) Uani 0.5 1 d . . P A 2
H67 H 0.924898 0.412900 0.322357 0.122 Uiso 0.5 1 calc R U P A 2
H67A H 0.963726 0.321350 0.281170 0.122 Uiso 0.5 1 calc R U P A 2
H67B H 0.839891 0.292301 0.299372 0.122 Uiso 0.5 1 calc R U P A 2
C68 C 0.6159(5) 0.3528(3) 0.2982(3) 0.049(5) Uani 0.5 1 d G . P A 2
C69 C 0.6330(5) 0.3196(3) 0.3668(3) 0.054(3) Uani 0.5 1 d G . P A 2
C70 C 0.5466(5) 0.2318(4) 0.3761(3) 0.078(5) Uani 0.5 1 d G . P A 2
H68 H 0.558088 0.209615 0.422053 0.094 Uiso 0.5 1 calc R U P A 2
C71 C 0.4430(5) 0.1771(4) 0.3167(4) 0.074(5) Uani 0.5 1 d G . P A 2
H69 H 0.385194 0.118313 0.322888 0.089 Uiso 0.5 1 calc R U P A 2
C72 C 0.4258(5) 0.2102(5) 0.2480(4) 0.079(4) Uani 0.5 1 d G . P A 2
H70 H 0.356543 0.173641 0.208268 0.095 Uiso 0.5 1 calc R U P A 2
C73 C 0.5123(5) 0.2981(5) 0.2388(3) 0.051(3) Uani 0.5 1 d G . P A 2
H71 H 0.500786 0.320271 0.192812 0.061 Uiso 0.5 1 calc R U P A 2
C74 C 0.7390(15) 0.3651(12) 0.4311(9) 0.090(5) Uani 0.5 1 d . . P A 2
H72 H 0.810181 0.380386 0.414671 0.134 Uiso 0.5 1 calc R U P A 2
H73 H 0.743302 0.313887 0.463909 0.134 Uiso 0.5 1 calc R U P A 2
H74 H 0.734319 0.431465 0.457532 0.134 Uiso 0.5 1 calc R U P A 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'
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 C28 175.27(18) . . ?
N1 C1 N2 103.7(3) . . ?
N1 C1 Au1 128.2(3) . . ?
N2 C1 Au1 127.8(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 124.2(3) . . ?
C2 N1 C4 124.1(3) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C16 124.8(3) . . ?
C3 N2 C16 124.2(3) . . ?
C5 C4 C9 123.8(5) . . ?
C5 C4 N1 116.6(5) . . ?
C9 C4 N1 119.6(5) . . ?
C4 C5 C6 117.1(7) . . ?
C4 C5 C10 122.3(4) . . ?
C6 C5 C10 120.5(6) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 115.7(7) . . ?
C8 C9 C13 121.5(7) . . ?
C4 C9 C13 122.6(4) . . ?
C5 C10 C12 111.2(5) . . ?
C5 C10 C11 114.8(6) . . ?
C12 C10 C11 109.4(6) . . ?
C5 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
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 112.0(5) . . ?
C9 C13 C15 111.9(7) . . ?
C14 C13 C15 107.6(6) . . ?
C9 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
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 . . ?
C21 C16 C17 122.6(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 118.6(4) . . ?
C18 C17 C16 117.0(5) . . ?
C18 C17 C22 120.0(5) . . ?
C16 C17 C22 123.0(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.6(4) . . ?
C16 C21 C25 123.0(4) . . ?
C20 C21 C25 119.4(5) . . ?
C17 C22 C24 111.5(6) . . ?
C17 C22 C23 111.5(7) . . ?
C24 C22 C23 111.7(7) . . ?
C17 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
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 . . ?
C21 C25 C27 112.0(5) . . ?
C21 C25 C26 111.3(5) . . ?
C27 C25 C26 110.1(6) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
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 . . ?
C29 C28 N4 118.3(4) . . ?
C29 C28 Au1 118.3(3) . . ?
N4 C28 Au1 123.3(3) . . ?
N3 C29 C28 173.2(5) . . ?
C29 N3 C30 123.8(4) . . ?
C35 C30 C31 121.8(4) . . ?
C35 C30 N3 122.2(4) . . ?
C31 C30 N3 115.9(4) . . ?
C32 C31 C30 117.8(4) . . ?
C32 C31 C36 121.2(4) . . ?
C30 C31 C36 120.9(4) . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.2(4) . . ?
C34 C33 C37 121.9(5) . . ?
C32 C33 C37 119.9(5) . . ?
C33 C34 C35 122.5(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.5(4) . . ?
C34 C35 C38 120.4(4) . . ?
C30 C35 C38 122.1(4) . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C37 H37 109.5 . . ?
C33 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C38 H38 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
B1 N4 C39 123.4(3) . . ?
B1 N4 C28 122.8(3) . . ?
C39 N4 C28 113.8(3) . . ?
C40 C39 C44 121.7(4) . . ?
C40 C39 N4 119.2(4) . . ?
C44 C39 N4 119.2(4) . . ?
C39 C40 C41 117.8(5) . . ?
C39 C40 C45 122.2(4) . . ?
C41 C40 C45 120.0(5) . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 118.0(5) . . ?
C39 C44 C46 123.0(4) . . ?
C43 C44 C46 119.0(5) . . ?
C40 C45 H45 109.5 . . ?
C40 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C46 H46 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 B1 C47 121.9(5) . . ?
N4 B1 C68 129.5(4) . . ?
N4 B1 C54 118.1(5) . . ?
C47 B1 C54 120.0(6) . . ?
N4 B1 C61 117.7(4) . . ?
C68 B1 C61 112.7(5) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 125.3(7) . . ?
C52 C47 B1 114.4(7) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C53 125.3(7) . . ?
C49 C48 C53 114.7(7) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C48 C53 H53 109.5 . . ?
C48 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C54 C59 118.5(6) . . ?
C55 C54 B1 123.5(8) . . ?
C59 C54 B1 117.9(7) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 C60 122.5(7) . . ?
C56 C55 C60 117.5(7) . . ?
C55 C56 C57 121.5(6) . . ?
C55 C56 H78 119.2 . . ?
C57 C56 H78 119.2 . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H79 120.3 . . ?
C56 C57 H79 120.3 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H80 120.0 . . ?
C59 C58 H80 120.0 . . ?
C58 C59 C54 120.6(4) . . ?
C58 C59 H81 119.7 . . ?
C54 C59 H81 119.7 . . ?
C55 C60 H75 109.5 . . ?
C55 C60 H76 109.5 . . ?
H75 C60 H76 109.5 . . ?
C55 C60 H77 109.5 . . ?
H75 C60 H77 109.5 . . ?
H76 C60 H77 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 119.7(3) . . ?
C66 C61 B1 119.8(3) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C67 122.4(5) . . ?
C61 C62 C67 117.6(5) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C62 C67 H67 109.5 . . ?
C62 C67 H67A 109.5 . . ?
H67 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 B1 124.1(3) . . ?
C73 C68 B1 115.9(3) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C74 114.5(6) . . ?
C68 C69 C74 125.4(6) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H68 120.0 . . ?
C69 C70 H68 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H69 120.0 . . ?
C72 C71 H69 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H70 120.0 . . ?
C71 C72 H70 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H71 120.0 . . ?
C68 C73 H71 120.0 . . ?
C69 C74 H72 109.5 . . ?
C69 C74 H73 109.5 . . ?
H72 C74 H73 109.5 . . ?
C69 C74 H74 109.5 . . ?
H72 C74 H74 109.5 . . ?
H73 C74 H74 109.5 . . ?
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 2.014(4) . ?
Au1 C28 2.053(4) . ?
C1 N1 1.356(5) . ?
C1 N2 1.364(5) . ?
N1 C2 1.386(5) . ?
N1 C4 1.451(5) . ?
C2 C3 1.327(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.386(5) . ?
C3 H3 0.9300 . ?
N2 C16 1.439(5) . ?
C4 C5 1.387(8) . ?
C4 C9 1.412(8) . ?
C5 C6 1.406(7) . ?
C5 C10 1.523(9) . ?
C6 C7 1.389(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9300 . ?
C9 C13 1.505(10) . ?
C10 C12 1.526(8) . ?
C10 C11 1.526(8) . ?
C10 H10 0.9800 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 H12 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 C14 1.534(10) . ?
C13 C15 1.561(9) . ?
C13 H13 0.9800 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C21 1.380(6) . ?
C16 C17 1.408(6) . ?
C17 C18 1.389(6) . ?
C17 C22 1.492(8) . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(6) . ?
C20 H20 0.9300 . ?
C21 C25 1.495(7) . ?
C22 C24 1.506(9) . ?
C22 C23 1.534(11) . ?
C22 H22 0.9800 . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C27 1.529(9) . ?
C25 C26 1.549(9) . ?
C25 H25 0.9800 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C27 H27 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 C29 1.292(6) . ?
C28 N4 1.470(5) . ?
C29 N3 1.237(6) . ?
N3 C30 1.440(6) . ?
C30 C35 1.394(7) . ?
C30 C31 1.400(6) . ?
C31 C32 1.389(6) . ?
C31 C36 1.495(7) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 C37 1.514(6) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9300 . ?
C35 C38 1.512(6) . ?
C36 H36 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 H37 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 H38 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
N4 B1 1.387(6) . ?
N4 C39 1.457(5) . ?
C39 C40 1.396(6) . ?
C39 C44 1.397(7) . ?
C40 C41 1.415(7) . ?
C40 C45 1.489(7) . ?
C41 C42 1.369(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.402(7) . ?
C43 H43 0.9300 . ?
C44 C46 1.507(7) . ?
C45 H45 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 H46 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
B1 C47 1.562(10) . ?
B1 C68 1.617(6) . ?
B1 C54 1.611(9) . ?
B1 C61 1.677(8) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.466(13) . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C54 C55 1.3900 . ?
C54 C59 1.413(13) . ?
C55 C56 1.3900 . ?
C55 C60 1.527(12) . ?
C56 C57 1.374(12) . ?
C56 H78 0.9300 . ?
C57 C58 1.3900 . ?
C57 H79 0.9300 . ?
C58 C59 1.3900 . ?
C58 H80 0.9300 . ?
C59 H81 0.9300 . ?
C60 H75 0.9600 . ?
C60 H76 0.9600 . ?
C60 H77 0.9600 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C67 1.573(16) . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 C74 1.439(15) . ?
C70 C71 1.3900 . ?
C70 H68 0.9300 . ?
C71 C72 1.3900 . ?
C71 H69 0.9300 . ?
C72 C73 1.3900 . ?
C72 H70 0.9300 . ?
C73 H71 0.9300 . ?
C74 H72 0.9600 . ?
C74 H73 0.9600 . ?
C74 H74 0.9600 . ?
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 -0.8(5) . . . . ?
Au1 C1 N1 C2 173.2(4) . . . . ?
N2 C1 N1 C4 171.5(5) . . . . ?
Au1 C1 N1 C4 -14.4(7) . . . . ?
C1 N1 C2 C3 1.3(6) . . . . ?
C4 N1 C2 C3 -171.0(5) . . . . ?
N1 C2 C3 N2 -1.1(6) . . . . ?
N1 C1 N2 C3 0.1(5) . . . . ?
Au1 C1 N2 C3 -174.0(3) . . . . ?
N1 C1 N2 C16 -178.5(4) . . . . ?
Au1 C1 N2 C16 7.4(6) . . . . ?
C2 C3 N2 C1 0.6(6) . . . . ?
C2 C3 N2 C16 179.3(4) . . . . ?
C1 N1 C4 C5 -91.8(6) . . . . ?
C2 N1 C4 C5 79.5(6) . . . . ?
C1 N1 C4 C9 90.5(6) . . . . ?
C2 N1 C4 C9 -98.1(6) . . . . ?
C9 C4 C5 C6 0.9(7) . . . . ?
N1 C4 C5 C6 -176.6(4) . . . . ?
C9 C4 C5 C10 -176.3(4) . . . . ?
N1 C4 C5 C10 6.2(6) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C10 C5 C6 C7 176.4(5) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C7 C8 C9 C13 -176.4(6) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
N1 C4 C9 C8 177.3(4) . . . . ?
C5 C4 C9 C13 175.4(5) . . . . ?
N1 C4 C9 C13 -7.1(7) . . . . ?
C4 C5 C10 C12 98.6(6) . . . . ?
C6 C5 C10 C12 -78.5(6) . . . . ?
C4 C5 C10 C11 -136.5(5) . . . . ?
C6 C5 C10 C11 46.5(7) . . . . ?
C8 C9 C13 C14 66.9(7) . . . . ?
C4 C9 C13 C14 -108.4(6) . . . . ?
C8 C9 C13 C15 -54.1(7) . . . . ?
C4 C9 C13 C15 130.6(5) . . . . ?
C1 N2 C16 C21 -94.4(5) . . . . ?
C3 N2 C16 C21 87.1(5) . . . . ?
C1 N2 C16 C17 87.8(5) . . . . ?
C3 N2 C16 C17 -90.6(5) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
N2 C16 C17 C18 178.3(4) . . . . ?
C21 C16 C17 C22 -178.4(5) . . . . ?
N2 C16 C17 C22 -0.8(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C22 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
N2 C16 C21 C20 -178.4(4) . . . . ?
C17 C16 C21 C25 -179.3(4) . . . . ?
N2 C16 C21 C25 3.1(6) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C19 C20 C21 C25 178.7(5) . . . . ?
C18 C17 C22 C24 54.9(8) . . . . ?
C16 C17 C22 C24 -126.0(6) . . . . ?
C18 C17 C22 C23 -70.6(7) . . . . ?
C16 C17 C22 C23 108.4(6) . . . . ?
C16 C21 C25 C27 112.9(6) . . . . ?
C20 C21 C25 C27 -65.6(7) . . . . ?
C16 C21 C25 C26 -123.3(5) . . . . ?
C20 C21 C25 C26 58.1(6) . . . . ?
C29 N3 C30 C35 53.1(6) . . . . ?
C29 N3 C30 C31 -129.0(5) . . . . ?
C35 C30 C31 C32 -3.3(7) . . . . ?
N3 C30 C31 C32 178.8(4) . . . . ?
C35 C30 C31 C36 178.2(5) . . . . ?
N3 C30 C31 C36 0.3(7) . . . . ?
C30 C31 C32 C33 2.5(7) . . . . ?
C36 C31 C32 C33 -179.0(5) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C31 C32 C33 C37 179.6(5) . . . . ?
C32 C33 C34 C35 -2.4(7) . . . . ?
C37 C33 C34 C35 178.3(4) . . . . ?
C33 C34 C35 C30 1.7(7) . . . . ?
C33 C34 C35 C38 -178.9(4) . . . . ?
C31 C30 C35 C34 1.3(7) . . . . ?
N3 C30 C35 C34 179.0(4) . . . . ?
C31 C30 C35 C38 -178.1(4) . . . . ?
N3 C30 C35 C38 -0.3(7) . . . . ?
C29 C28 N4 B1 -64.2(6) . . . . ?
Au1 C28 N4 B1 117.2(4) . . . . ?
C29 C28 N4 C39 116.0(5) . . . . ?
Au1 C28 N4 C39 -62.6(5) . . . . ?
B1 N4 C39 C40 -71.2(6) . . . . ?
C28 N4 C39 C40 108.5(5) . . . . ?
B1 N4 C39 C44 107.9(5) . . . . ?
C28 N4 C39 C44 -72.4(5) . . . . ?
C44 C39 C40 C41 -3.8(7) . . . . ?
N4 C39 C40 C41 175.3(4) . . . . ?
C44 C39 C40 C45 175.8(4) . . . . ?
N4 C39 C40 C45 -5.1(6) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C45 C40 C41 C42 -178.3(5) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 -1.4(9) . . . . ?
C40 C39 C44 C43 3.6(7) . . . . ?
N4 C39 C44 C43 -175.5(4) . . . . ?
C40 C39 C44 C46 -178.3(4) . . . . ?
N4 C39 C44 C46 2.7(7) . . . . ?
C42 C43 C44 C39 -0.9(8) . . . . ?
C42 C43 C44 C46 -179.2(5) . . . . ?
C39 N4 B1 C47 176.7(7) . . . . ?
C28 N4 B1 C47 -3.1(9) . . . . ?
C39 N4 B1 C68 5.4(8) . . . . ?
C28 N4 B1 C68 -174.4(4) . . . . ?
C39 N4 B1 C54 -5.4(7) . . . . ?
C28 N4 B1 C54 174.8(5) . . . . ?
C39 N4 B1 C61 -178.4(5) . . . . ?
C28 N4 B1 C61 1.8(7) . . . . ?
N4 B1 C47 C48 -66.5(9) . . . . ?
C54 B1 C47 C48 115.6(7) . . . . ?
N4 B1 C47 C52 107.4(5) . . . . ?
C54 B1 C47 C52 -70.5(9) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
B1 C47 C48 C49 173.6(8) . . . . ?
C52 C47 C48 C53 -179.1(10) . . . . ?
B1 C47 C48 C53 -5.5(10) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C53 C48 C49 C50 179.2(9) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
B1 C47 C52 C51 -174.3(7) . . . . ?
N4 B1 C54 C55 131.8(8) . . . . ?
C47 B1 C54 C55 -50.2(12) . . . . ?
N4 B1 C54 C59 -53.0(10) . . . . ?
C47 B1 C54 C59 125.0(9) . . . . ?
C59 C54 C55 C56 1.2(14) . . . . ?
B1 C54 C55 C56 176.4(8) . . . . ?
C59 C54 C55 C60 -178.9(9) . . . . ?
B1 C54 C55 C60 -3.7(15) . . . . ?
C54 C55 C56 C57 -1.6(16) . . . . ?
C60 C55 C56 C57 178.5(9) . . . . ?
C55 C56 C57 C58 1.2(13) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C57 C58 C59 C54 0.1(6) . . . . ?
C55 C54 C59 C58 -0.5(11) . . . . ?
B1 C54 C59 C58 -176.0(4) . . . . ?
N4 B1 C61 C62 108.0(4) . . . . ?
C68 B1 C61 C62 -75.2(6) . . . . ?
N4 B1 C61 C66 -80.1(5) . . . . ?
C68 B1 C61 C66 96.7(4) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
B1 C61 C62 C63 171.9(3) . . . . ?
C66 C61 C62 C67 -179.1(6) . . . . ?
B1 C61 C62 C67 -7.3(7) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C67 C62 C63 C64 179.1(7) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
B1 C61 C66 C65 -171.9(3) . . . . ?
N4 B1 C68 C69 -54.3(6) . . . . ?
C61 B1 C68 C69 129.4(4) . . . . ?
N4 B1 C68 C73 122.8(5) . . . . ?
C61 B1 C68 C73 -53.5(6) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
B1 C68 C69 C70 177.0(4) . . . . ?
C73 C68 C69 C74 176.2(10) . . . . ?
B1 C68 C69 C74 -6.8(10) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C74 C69 C70 C71 -176.6(9) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
B1 C68 C73 C72 -177.2(3) . . . . ?
