#------------------------------------------------------------------------------
#$Date: 2022-06-29 00:54:15 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130295.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_7130295
loop_
_publ_author_name
'Pedrazzani, Riccardo'
'Pinosa, Emanuele'
'Bertuzzi, Giulio'
'MONARI, MAGDA'
'Lauzon, Samuel'
'Ollevier, Thierry'
'Bandini, Marco'
_publ_section_title
;
 Convenient synthesis of tricyclic N(1)-C(2)-fused oxazino-indolones via
 [Au(I)] catalyzed hydrocarboxylation of allenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02303B
_journal_year                    2022
_chemical_formula_sum            'C28 H40 Au Cl N2 O2'
_chemical_formula_weight         669.03
_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-2018/3
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                98.233(2)
_cell_angle_beta                 94.272(2)
_cell_angle_gamma                106.185(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9407(5)
_cell_length_b                   9.6395(6)
_cell_length_c                   17.2392(10)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.35
_cell_volume                     1401.88(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.348
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.3461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0217
_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)+(0.0089P)²+2.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5086
_reflns_number_total             5216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02303b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7130295
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
Au Au 0.55354(2) 0.54625(2) 0.23049(2) 0.01654(5) Uani 1 1 d . . . . .
Cl Cl 0.47208(10) 0.75106(9) 0.23663(5) 0.02431(17) Uani 1 1 d . . . . .
O1 O 0.8611(3) 0.6052(3) 0.45322(13) 0.0249(5) Uani 1 1 d . . . . .
H1 H 0.813760 0.664754 0.466303 0.037 Uiso 1 1 calc R U . . .
N1 N 0.5483(3) 0.2401(3) 0.17557(15) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.7116(3) 0.3222(3) 0.28132(15) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.6165(4) 0.3637(3) 0.22858(18) 0.0167(6) Uani 1 1 d . . . . .
C18 C 0.5178(4) 0.2474(4) 0.03504(19) 0.0214(7) Uani 1 1 d . . . . .
C14 C 0.2867(4) 0.2014(4) 0.1075(2) 0.0228(7) Uani 1 1 d . . . . .
C13 C 0.4476(4) 0.2317(3) 0.10423(19) 0.0198(7) Uani 1 1 d . . . . .
C17 C 0.4190(4) 0.2296(4) -0.0340(2) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.461471 0.240363 -0.081215 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2579(5) 0.1959(4) -0.0336(2) 0.0299(8) Uani 1 1 d . . . . .
H16 H 0.193359 0.182179 -0.080664 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8434(4) 0.5688(4) 0.36952(18) 0.0196(7) Uani 1 1 d . . . . .
H8 H 0.751149 0.593532 0.348301 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8137(3) 0.4048(4) 0.34864(18) 0.0182(6) Uani 1 1 d . . . . .
C15 C 0.1924(4) 0.1824(4) 0.0358(2) 0.0283(8) Uani 1 1 d . . . . .
H15 H 0.084124 0.160507 0.035123 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6940(4) 0.2901(4) 0.0345(2) 0.0254(7) Uani 1 1 d . . . . .
H22 H 0.740794 0.276155 0.084969 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2131(4) 0.1886(4) 0.1837(2) 0.0270(8) Uani 1 1 d . . . . .
H19 H 0.298568 0.215836 0.227164 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5930(4) 0.1220(4) 0.1933(2) 0.0221(7) Uani 1 1 d . . . . .
H2 H 0.559650 0.027105 0.164743 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6950(4) 0.1702(4) 0.26032(19) 0.0207(7) Uani 1 1 d . . . . .
C11 C 1.1407(4) 0.6357(5) 0.3731(2) 0.0340(9) Uani 1 1 d . . . . .
H11A H 1.139986 0.536737 0.354350 0.051 Uiso 1 1 calc R U . . .
H11B H 1.146145 0.651712 0.429595 0.051 Uiso 1 1 calc R U . . .
H11C H 1.230117 0.702543 0.357483 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8849(4) 0.3318(4) 0.3937(2) 0.0231(7) Uani 1 1 d . . . . .
H6 H 0.950709 0.384531 0.438981 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1156(5) 0.2948(5) 0.1980(3) 0.0452(11) Uani 1 1 d . . . . .
H21A H 0.179004 0.392429 0.196119 0.068 Uiso 1 1 calc R U . . .
H21B H 0.079434 0.291716 0.248973 0.068 Uiso 1 1 calc R U . . .
H21C H 0.027180 0.267241 0.157987 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9764(4) 0.6250(4) 0.2475(2) 0.0306(8) Uani 1 1 d . . . . .
H12A H 1.071197 0.678589 0.229569 0.046 Uiso 1 1 calc R U . . .
H12B H 0.889350 0.651969 0.224862 0.046 Uiso 1 1 calc R U . . .
H12C H 0.959875 0.521762 0.231499 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9902(4) 0.6611(4) 0.3376(2) 0.0245(7) Uani 1 1 d . . . . .
C4 C 0.7721(4) 0.0991(4) 0.3091(2) 0.0258(7) Uani 1 1 d . . . . .
H4 H 0.759783 -0.000764 0.295976 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9996(5) 0.8224(4) 0.3621(3) 0.0394(9) Uani 1 1 d . . . . .
H10A H 1.086644 0.882655 0.341225 0.059 Uiso 1 1 calc R U . . .
H10B H 1.013951 0.846959 0.418632 0.059 Uiso 1 1 calc R U . . .
H10C H 0.904232 0.838744 0.341763 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7443(5) 0.1960(5) -0.0313(2) 0.0360(9) Uani 1 1 d . . . . .
H24A H 0.702250 0.094437 -0.027492 0.054 Uiso 1 1 calc R U . . .
H24B H 0.856736 0.221712 -0.026341 0.054 Uiso 1 1 calc R U . . .
H24C H 0.705625 0.212691 -0.081538 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8640(4) 0.1788(4) 0.3752(2) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.913771 0.133348 0.408692 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7550(5) 0.4515(5) 0.0288(3) 0.0442(10) Uani 1 1 d . . . . .
H23A H 0.713355 0.467503 -0.021008 0.066 Uiso 1 1 calc R U . . .
H23B H 0.867434 0.480089 0.032818 0.066 Uiso 1 1 calc R U . . .
H23C H 0.722648 0.508776 0.070911 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1164(6) 0.0318(5) 0.1849(3) 0.0505(12) Uani 1 1 d . . . . .
H20A H 0.034424 0.000270 0.141315 0.076 Uiso 1 1 calc R U . . .
H20B H 0.071006 0.027306 0.233514 0.076 Uiso 1 1 calc R U . . .
H20C H 0.182807 -0.031255 0.180448 0.076 Uiso 1 1 calc R U . . .
O1SB O 0.7510(7) 0.8215(6) 0.5147(3) 0.0384(16) Uani 0.489(5) 1 d . . P A 2
C4SB C 0.7205(11) 0.8014(10) 0.5929(5) 0.037(2) Uani 0.489(5) 1 d . . P A 2
H4S1 H 0.810715 0.855208 0.630951 0.044 Uiso 0.489(5) 1 calc R U P A 2
H4S2 H 0.693113 0.698453 0.597487 0.044 Uiso 0.489(5) 1 calc R U P A 2
C1SB C 0.613(2) 0.842(2) 0.4740(8) 0.085(6) Uani 0.489(5) 1 d . . P A 2
H1S1 H 0.576566 0.769414 0.426359 0.103 Uiso 0.489(5) 1 calc R U P A 2
H1S2 H 0.638850 0.938651 0.459184 0.103 Uiso 0.489(5) 1 calc R U P A 2
C3SB C 0.5833(13) 0.862(2) 0.6049(7) 0.068(4) Uani 0.489(5) 1 d . . P A 2
H3S1 H 0.522003 0.816042 0.643507 0.082 Uiso 0.489(5) 1 calc R U P A 2
H3S2 H 0.619674 0.966981 0.623098 0.082 Uiso 0.489(5) 1 calc R U P A 2
C2SB C 0.4895(14) 0.8272(14) 0.5274(7) 0.049(3) Uani 0.489(5) 1 d . . P A 2
H2S1 H 0.418342 0.728391 0.518068 0.059 Uiso 0.489(5) 1 calc R U P A 2
H2S2 H 0.430069 0.896151 0.521831 0.059 Uiso 0.489(5) 1 calc R U P A 2
O1S O 0.5877(6) 0.5661(6) 0.5103(3) 0.0357(14) Uani 0.511(5) 1 d . . P A 1
C1S C 0.4813(9) 0.6217(9) 0.4676(5) 0.0377(19) Uani 0.511(5) 1 d . . P A 1
H1S3 H 0.374719 0.579424 0.478465 0.045 Uiso 0.511(5) 1 calc R U P A 1
H1S4 H 0.485567 0.599798 0.411284 0.045 Uiso 0.511(5) 1 calc R U P A 1
C4S C 0.6192(12) 0.6490(14) 0.5881(5) 0.061(3) Uani 0.511(5) 1 d . . P A 1
H4S3 H 0.724050 0.656617 0.611193 0.074 Uiso 0.511(5) 1 calc R U P A 1
H4S4 H 0.544497 0.602279 0.621329 0.074 Uiso 0.511(5) 1 calc R U P A 1
C3S C 0.6051(18) 0.7949(14) 0.5813(9) 0.077(4) Uani 0.511(5) 1 d . . P A 1
H3S3 H 0.707195 0.867688 0.592436 0.093 Uiso 0.511(5) 1 calc R U P A 1
H3S4 H 0.537107 0.822308 0.618100 0.093 Uiso 0.511(5) 1 calc R U P A 1
C2S C 0.5351(16) 0.7843(14) 0.4965(9) 0.057(3) Uani 0.511(5) 1 d . . P A 1
H2S3 H 0.447781 0.825522 0.494625 0.068 Uiso 0.511(5) 1 calc R U P A 1
H2S4 H 0.613240 0.833794 0.465631 0.068 Uiso 0.511(5) 1 calc R U P A 1
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'
Cl Cl 0.1484 0.1585 '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 Au Cl 177.13(9) . . ?
C8 O1 H1 109.5 . . ?
C1 N1 C2 112.7(3) . . ?
C1 N1 C13 124.9(3) . . ?
C2 N1 C13 122.2(3) . . ?
C1 N2 C7 130.3(3) . . ?
C1 N2 C3 109.9(3) . . ?
C7 N2 C3 119.8(3) . . ?
N1 C1 N2 104.2(3) . . ?
N1 C1 Au 123.2(2) . . ?
N2 C1 Au 131.9(2) . . ?
C17 C18 C13 117.0(3) . . ?
C17 C18 C22 120.5(3) . . ?
C13 C18 C22 122.5(3) . . ?
C13 C14 C15 116.7(3) . . ?
C13 C14 C19 123.0(3) . . ?
C15 C14 C19 120.3(3) . . ?
C14 C13 C18 123.9(3) . . ?
C14 C13 N1 118.6(3) . . ?
C18 C13 N1 117.5(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
O1 C8 C7 107.4(3) . . ?
O1 C8 C9 109.4(3) . . ?
C7 C8 C9 114.3(3) . . ?
O1 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C6 C7 N2 117.4(3) . . ?
C6 C7 C8 121.3(3) . . ?
N2 C7 C8 121.3(3) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C22 C23 109.7(3) . . ?
C18 C22 C24 112.7(3) . . ?
C23 C22 C24 110.8(3) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C14 C19 C20 111.4(3) . . ?
C14 C19 C21 111.2(3) . . ?
C20 C19 C21 111.3(4) . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 C4 133.1(3) . . ?
C2 C3 N2 106.2(3) . . ?
C4 C3 N2 120.5(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C6 C5 123.3(3) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C9 C12 109.1(3) . . ?
C10 C9 C11 108.8(3) . . ?
C12 C9 C11 109.2(3) . . ?
C10 C9 C8 107.2(3) . . ?
C12 C9 C8 111.2(3) . . ?
C11 C9 C8 111.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4SB O1SB C1SB 108.3(7) . . ?
O1SB C4SB C3SB 103.4(8) . . ?
O1SB C4SB H4S1 111.1 . . ?
C3SB C4SB H4S1 111.1 . . ?
O1SB C4SB H4S2 111.1 . . ?
C3SB C4SB H4S2 111.1 . . ?
H4S1 C4SB H4S2 109.0 . . ?
O1SB C1SB C2SB 108.7(9) . . ?
O1SB C1SB H1S1 110.0 . . ?
C2SB C1SB H1S1 110.0 . . ?
O1SB C1SB H1S2 110.0 . . ?
C2SB C1SB H1S2 110.0 . . ?
H1S1 C1SB H1S2 108.3 . . ?
C2SB C3SB C4SB 105.4(10) . . ?
C2SB C3SB H3S1 110.7 . . ?
C4SB C3SB H3S1 110.7 . . ?
C2SB C3SB H3S2 110.7 . . ?
C4SB C3SB H3S2 110.7 . . ?
H3S1 C3SB H3S2 108.8 . . ?
C1SB C2SB C3SB 101.3(10) . . ?
C1SB C2SB H2S1 111.5 . . ?
C3SB C2SB H2S1 111.5 . . ?
C1SB C2SB H2S2 111.5 . . ?
C3SB C2SB H2S2 111.5 . . ?
H2S1 C2SB H2S2 109.3 . . ?
C4S O1S C1S 106.2(6) . . ?
C4S O1S O1S 115.4(7) . 2_666 ?
C1S O1S O1S 71.9(5) . 2_666 ?
C4S O1S C1S 100.4(7) . 2_666 ?
C1S O1S C1S 119.0(5) . 2_666 ?
O1S O1S C1S 47.1(4) 2_666 2_666 ?
O1S C1S C2S 104.9(7) . . ?
O1S C1S O1S 61.0(5) . 2_666 ?
C2S C1S O1S 149.1(9) . 2_666 ?
O1S C1S H1S3 110.8 . . ?
C2S C1S H1S3 110.8 . . ?
O1S C1S H1S3 57.9 2_666 . ?
O1S C1S H1S4 110.8 . . ?
C2S C1S H1S4 110.8 . . ?
O1S C1S H1S4 100.1 2_666 . ?
H1S3 C1S H1S4 108.8 . . ?
O1S C4S C3S 106.9(9) . . ?
O1S C4S H4S3 110.3 . . ?
C3S C4S H4S3 110.3 . . ?
O1S C4S H4S4 110.3 . . ?
C3S C4S H4S4 110.3 . . ?
H4S3 C4S H4S4 108.6 . . ?
C4S C3S C2S 106.1(9) . . ?
C4S C3S H3S3 110.5 . . ?
C2S C3S H3S3 110.5 . . ?
C4S C3S H3S4 110.5 . . ?
C2S C3S H3S4 110.5 . . ?
H3S3 C3S H3S4 108.7 . . ?
C1S C2S C3S 102.3(10) . . ?
C1S C2S H2S3 111.3 . . ?
C3S C2S H2S3 111.3 . . ?
C1S C2S H2S4 111.3 . . ?
C3S C2S H2S4 111.3 . . ?
H2S3 C2S H2S4 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C1 1.988(3) . ?
Au Cl 2.2787(8) . ?
O1 C8 1.421(4) . ?
O1 H1 0.8200 . ?
N1 C1 1.352(4) . ?
N1 C2 1.372(4) . ?
N1 C13 1.448(4) . ?
N2 C1 1.374(4) . ?
N2 C7 1.410(4) . ?
N2 C3 1.421(4) . ?
C18 C17 1.389(5) . ?
C18 C13 1.396(5) . ?
C18 C22 1.514(5) . ?
C14 C13 1.393(5) . ?
C14 C15 1.402(5) . ?
C14 C19 1.519(5) . ?
C17 C16 1.386(5) . ?
C17 H17 0.9300 . ?
C16 C15 1.378(5) . ?
C16 H16 0.9300 . ?
C8 C7 1.512(5) . ?
C8 C9 1.554(5) . ?
C8 H8 0.9800 . ?
C7 C6 1.356(5) . ?
C15 H15 0.9300 . ?
C22 C23 1.519(5) . ?
C22 C24 1.523(5) . ?
C22 H22 0.9800 . ?
C19 C20 1.521(6) . ?
C19 C21 1.525(5) . ?
C19 H19 0.9800 . ?
C2 C3 1.355(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(5) . ?
C11 C9 1.533(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 C5 1.420(5) . ?
C6 H6 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 C9 1.530(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 C10 1.528(5) . ?
C4 C5 1.349(5) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C5 H5 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O1SB C4SB 1.425(10) . ?
O1SB C1SB 1.447(15) . ?
C4SB C3SB 1.513(14) . ?
C4SB H4S1 0.9700 . ?
C4SB H4S2 0.9700 . ?
C1SB C2SB 1.481(17) . ?
C1SB H1S1 0.9700 . ?
C1SB H1S2 0.9700 . ?
C3SB C2SB 1.466(17) . ?
C3SB H3S1 0.9700 . ?
C3SB H3S2 0.9700 . ?
C2SB H2S1 0.9700 . ?
C2SB H2S2 0.9700 . ?
O1S C4S 1.424(11) . ?
O1S C1S 1.423(9) . ?
O1S O1S 1.698(11) 2_666 ?
O1S C1S 1.847(10) 2_666 ?
C1S C2S 1.502(15) . ?
C1S H1S3 0.9700 . ?
C1S H1S4 0.9700 . ?
C4S C3S 1.466(18) . ?
C4S H4S3 0.9700 . ?
C4S H4S4 0.9700 . ?
C3S C2S 1.52(2) . ?
C3S H3S3 0.9700 . ?
C3S H3S4 0.9700 . ?
C2S H2S3 0.9700 . ?
C2S H2S4 0.9700 . ?
