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#$Date: 2025-10-28 15:54:34 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/11/7251152.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_7251152
loop_
_publ_author_name
'Dietl, Martin C.'
'Hüßler, Christopher'
'Scherr, Matthias'
'Frederiksen, Zoé M.'
'Graf, Jürgen'
'Rominger, Frank'
'Rudolph, Matthias'
'Caligiuri, Isabella'
'Tripodi, Laura'
'Rizzolio, Flavio'
'Scattolin, Thomas'
'Hashmi, A. Stephen K.'
_publ_section_title
;
 Synthesis of azulenyl-substituted gold(i)-carbene complexes and
 investigation of their anticancer activity
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              41260
_journal_page_last               41269
_journal_paper_doi               10.1039/D5RA07020A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C35 H33 Au Cl F N2 O2'
_chemical_formula_weight         765.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.296(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.262(2)
_cell_length_b                   17.540(2)
_cell_length_c                   12.714(2)
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.22
_cell_volume                     3036.7(7)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_av_unetI/netI     0.1334
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14410
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        22.801
_diffrn_reflns_theta_max         22.801
_diffrn_reflns_theta_min         1.495
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    4.973
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plank
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     577
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0573
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2470
_reflns_number_total             4097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra07020a2.cif
_cod_data_source_block           mad4
_cod_original_cell_volume        3036.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251152
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.20856(5) 0.38090(3) 0.22274(5) 0.0309(2) Uani 1 1 d . U . . .
Cl1 Cl 0.1363(3) 0.4324(2) 0.0531(3) 0.0367(10) Uani 1 1 d . U . . .
C1 C 0.6654(10) 0.3393(7) 0.4344(11) 0.024(3) Uani 1 1 d . U . . .
C2 C 0.5666(10) 0.3303(7) 0.4356(11) 0.026(3) Uani 1 1 d . U . . .
C3 C 0.5134(10) 0.3981(7) 0.4014(10) 0.022(3) Uani 1 1 d . U . . .
C4 C 0.4185(10) 0.4162(7) 0.3963(11) 0.024(3) Uani 1 1 d . U . . .
C5 C 0.3681(10) 0.4868(7) 0.3650(10) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.305142 0.488769 0.376109 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3944(11) 0.5529(8) 0.3214(10) 0.029(3) Uani 1 1 d . U . . .
H6 H 0.345592 0.591510 0.301001 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4840(11) 0.5693(7) 0.3040(12) 0.032(3) Uani 1 1 d . U . . .
H7 H 0.488228 0.617466 0.271458 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5683(11) 0.5246(7) 0.3279(11) 0.029(3) Uani 1 1 d . U . . .
H8 H 0.622593 0.546394 0.309840 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5836(10) 0.4525(7) 0.3745(10) 0.022(3) Uani 1 1 d . U . . .
C10 C 0.6751(10) 0.4144(7) 0.3938(10) 0.024(3) Uani 1 1 d . U . . .
C11 C 0.7432(11) 0.2836(8) 0.4662(12) 0.032(3) Uani 1 1 d . U . . .
C12 C 0.7403(12) 0.2113(8) 0.4223(14) 0.043(4) Uani 1 1 d . U . . .
C13 C 0.8121(12) 0.1572(9) 0.4515(14) 0.048(4) Uani 1 1 d . U . . .
H13 H 0.803144 0.108323 0.417869 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8956(14) 0.1753(11) 0.5290(15) 0.064(5) Uani 1 1 d . U . . .
H14 H 0.947501 0.139281 0.551245 0.076 Uiso 1 1 calc R U . . .
C15 C 0.9059(13) 0.2492(11) 0.5778(13) 0.062(5) Uani 1 1 d . U . . .
H15 H 0.965839 0.262293 0.631483 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8329(11) 0.3010(10) 0.5499(13) 0.052(4) Uani 1 1 d . U . . .
H16 H 0.840965 0.349183 0.585703 0.063 Uiso 1 1 calc R U . . .
F17 F 0.6577(7) 0.1914(5) 0.3431(8) 0.065(3) Uani 1 1 d . U . . .
C21 C 0.5297(11) 0.2572(7) 0.4698(11) 0.028(3) Uani 1 1 d . U . . .
C22 C 0.4620(11) 0.2104(7) 0.3946(12) 0.036(4) Uani 1 1 d . U . . .
H22 H 0.438099 0.225830 0.319769 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4292(11) 0.1426(7) 0.4264(12) 0.038(4) Uani 1 1 d . U . . .
H23 H 0.382485 0.112739 0.373602 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4635(11) 0.1180(8) 0.5334(12) 0.034(3) Uani 1 1 d . U . . .
C25 C 0.5329(11) 0.1639(8) 0.6120(12) 0.035(4) Uani 1 1 d . U . . .
H25 H 0.557418 0.147888 0.686569 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5641(10) 0.2318(8) 0.5783(11) 0.029(3) Uani 1 1 d . U . . .
H26 H 0.610341 0.262093 0.630914 0.035 Uiso 1 1 calc R U . . .
O28 O 0.4368(8) 0.0537(5) 0.5753(9) 0.045(3) Uani 1 1 d . U . . .
C28 C 0.3651(11) 0.0077(8) 0.5020(14) 0.047(4) Uani 1 1 d . U . . .
H28A H 0.356669 -0.039572 0.539176 0.071 Uiso 1 1 calc R U . . .
H28B H 0.386396 -0.004405 0.437394 0.071 Uiso 1 1 calc R U . . .
H28C H 0.302569 0.035320 0.478571 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7651(10) 0.4474(7) 0.3759(11) 0.026(3) Uani 1 1 d . U . . .
C32 C 0.7967(12) 0.4295(8) 0.2894(13) 0.042(4) Uani 1 1 d . U . . .
H32 H 0.764773 0.388961 0.243021 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8727(11) 0.4663(8) 0.2633(12) 0.036(4) Uani 1 1 d . U . . .
H33 H 0.889012 0.452307 0.198663 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9248(10) 0.5229(8) 0.3303(12) 0.029(3) Uani 1 1 d . U . . .
C35 C 0.8961(10) 0.5381(9) 0.4200(13) 0.040(4) Uani 1 1 d . U . . .
H35 H 0.932338 0.575184 0.470261 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8182(10) 0.5039(8) 0.4441(13) 0.034(4) Uani 1 1 d . U . . .
H36 H 0.800725 0.519139 0.507480 0.041 Uiso 1 1 calc R U . . .
O38 O 1.0004(8) 0.5629(6) 0.3134(8) 0.044(3) Uani 1 1 d . U . . .
C38 C 1.0383(12) 0.5381(9) 0.2319(13) 0.051(5) Uani 1 1 d . U . . .
H38A H 1.101930 0.562566 0.240752 0.077 Uiso 1 1 calc R U . . .
H38B H 0.992999 0.551337 0.159793 0.077 Uiso 1 1 calc R U . . .
H38C H 1.046927 0.482649 0.237175 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2702(11) 0.3357(8) 0.3709(12) 0.031(3) Uani 1 1 d . U . . .
N42 N 0.3630(8) 0.3611(6) 0.4327(9) 0.028(3) Uani 1 1 d . U . . .
H42 H 0.388512 0.341525 0.498733 0.033 Uiso 1 1 calc R U . . .
N43 N 0.2328(9) 0.2789(6) 0.4121(10) 0.036(3) Uani 1 1 d . U . . .
C44 C 0.2749(11) 0.2484(8) 0.5272(12) 0.036(4) Uani 1 1 d . U . . .
H44A H 0.346312 0.240357 0.541858 0.043 Uiso 1 1 calc R U . . .
H44B H 0.244673 0.198232 0.532342 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2583(11) 0.3007(8) 0.6146(12) 0.042(4) Uani 1 1 d . U . . .
H45A H 0.289556 0.278853 0.687621 0.063 Uiso 1 1 calc R U . . .
H45B H 0.187692 0.306261 0.603538 0.063 Uiso 1 1 calc R U . . .
H45C H 0.287076 0.350738 0.609324 0.063 Uiso 1 1 calc R U . . .
C46 C 0.1384(11) 0.2423(9) 0.3485(13) 0.044(4) Uani 1 1 d . U . . .
H46A H 0.125058 0.256155 0.269926 0.053 Uiso 1 1 calc R U . . .
H46B H 0.147113 0.186306 0.354136 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0522(12) 0.2622(12) 0.3825(15) 0.073(6) Uani 1 1 d . U . . .
H47A H -0.006561 0.239815 0.330891 0.109 Uiso 1 1 calc R U . . .
H47B H 0.045246 0.317774 0.382781 0.109 Uiso 1 1 calc R U . . .
H47C H 0.060146 0.242327 0.456709 0.109 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'
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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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
C41 Au1 Cl1 179.4(4) . . ?
C2 C1 C10 107.9(12) . . ?
C2 C1 C11 127.1(13) . . ?
C10 C1 C11 125.0(13) . . ?
C3 C2 C1 110.3(12) . . ?
C3 C2 C21 127.5(13) . . ?
C1 C2 C21 122.1(12) . . ?
C4 C3 C2 129.9(12) . . ?
C4 C3 C9 124.1(12) . . ?
C2 C3 C9 105.9(12) . . ?
C3 C4 N42 118.0(12) . . ?
C3 C4 C5 128.4(13) . . ?
N42 C4 C5 113.5(12) . . ?
C6 C5 C4 131.6(14) . . ?
C6 C5 H5 114.2 . . ?
C4 C5 H5 114.2 . . ?
C5 C6 C7 127.5(14) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
C6 C7 C8 128.6(13) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C9 C8 C7 128.6(14) . . ?
C9 C8 H8 115.7 . . ?
C7 C8 H8 115.7 . . ?
C8 C9 C10 121.5(13) . . ?
C8 C9 C3 130.5(13) . . ?
C10 C9 C3 107.7(11) . . ?
C9 C10 C1 108.2(13) . . ?
C9 C10 C31 125.5(12) . . ?
C1 C10 C31 126.3(13) . . ?
C12 C11 C16 114.2(15) . . ?
C12 C11 C1 125.5(14) . . ?
C16 C11 C1 120.3(13) . . ?
F17 C12 C13 116.2(14) . . ?
F17 C12 C11 117.0(14) . . ?
C13 C12 C11 126.7(16) . . ?
C14 C13 C12 117.9(17) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 119.3(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 121.8(17) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 120.0(17) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 117.1(12) . . ?
C26 C21 C2 120.7(13) . . ?
C22 C21 C2 122.1(13) . . ?
C23 C22 C21 121.9(14) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 120.6(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
O28 C24 C23 126.5(14) . . ?
O28 C24 C25 114.4(12) . . ?
C23 C24 C25 119.1(13) . . ?
C26 C25 C24 119.2(14) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 122.1(14) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C24 O28 C28 116.7(12) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 115.1(14) . . ?
C32 C31 C10 123.4(13) . . ?
C36 C31 C10 121.3(13) . . ?
C31 C32 C33 124.5(14) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C34 C33 C32 120.3(14) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 O38 119.1(13) . . ?
C35 C34 C33 115.1(14) . . ?
O38 C34 C33 125.8(14) . . ?
C34 C35 C36 124.8(14) . . ?
C34 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C35 C36 C31 120.1(14) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C34 O38 C38 117.6(12) . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N43 C41 N42 116.6(13) . . ?
N43 C41 Au1 124.3(11) . . ?
N42 C41 Au1 118.9(9) . . ?
C41 N42 C4 124.4(11) . . ?
C41 N42 H42 117.8 . . ?
C4 N42 H42 117.8 . . ?
C41 N43 C46 121.2(12) . . ?
C41 N43 C44 124.5(12) . . ?
C46 N43 C44 114.1(11) . . ?
N43 C44 C45 113.3(12) . . ?
N43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
N43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N43 116.1(15) . . ?
C47 C46 H46A 108.3 . . ?
N43 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
N43 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 C41 1.991(14) . ?
Au1 Cl1 2.282(4) . ?
C1 C2 1.423(19) . ?
C1 C10 1.436(18) . ?
C1 C11 1.443(18) . ?
C2 C3 1.408(17) . ?
C2 C21 1.499(18) . ?
C3 C4 1.373(18) . ?
C3 C9 1.494(18) . ?
C4 N42 1.412(16) . ?
C4 C5 1.429(17) . ?
C5 C6 1.384(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(18) . ?
C10 C31 1.485(19) . ?
C11 C12 1.38(2) . ?
C11 C16 1.43(2) . ?
C12 F17 1.348(18) . ?
C12 C13 1.36(2) . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.43(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.393(18) . ?
C21 C22 1.404(19) . ?
C22 C23 1.382(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(19) . ?
C23 H23 0.9500 . ?
C24 O28 1.351(16) . ?
C24 C25 1.43(2) . ?
C25 C26 1.383(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O28 C28 1.413(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.344(19) . ?
C31 C36 1.385(18) . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.348(19) . ?
C34 O38 1.357(17) . ?
C35 C36 1.374(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O38 C38 1.374(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 N43 1.311(16) . ?
C41 N42 1.396(17) . ?
N42 H42 0.8800 . ?
N43 C46 1.493(17) . ?
N43 C44 1.505(17) . ?
C44 C45 1.512(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.46(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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
C10 C1 C2 C3 -2.4(15) . . . . ?
C11 C1 C2 C3 178.5(12) . . . . ?
C10 C1 C2 C21 177.8(12) . . . . ?
C11 C1 C2 C21 -1(2) . . . . ?
C1 C2 C3 C4 -175.8(13) . . . . ?
C21 C2 C3 C4 4(2) . . . . ?
C1 C2 C3 C9 1.4(15) . . . . ?
C21 C2 C3 C9 -178.8(13) . . . . ?
C2 C3 C4 N42 2(2) . . . . ?
C9 C3 C4 N42 -174.9(11) . . . . ?
C2 C3 C4 C5 177.4(13) . . . . ?
C9 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 7(2) . . . . ?
N42 C4 C5 C6 -176.9(13) . . . . ?
C4 C5 C6 C7 -5(2) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 -179.8(13) . . . . ?
C7 C8 C9 C3 8(2) . . . . ?
C4 C3 C9 C8 -9(2) . . . . ?
C2 C3 C9 C8 173.5(13) . . . . ?
C4 C3 C9 C10 177.5(12) . . . . ?
C2 C3 C9 C10 0.1(14) . . . . ?
C8 C9 C10 C1 -175.6(12) . . . . ?
C3 C9 C10 C1 -1.5(14) . . . . ?
C8 C9 C10 C31 5(2) . . . . ?
C3 C9 C10 C31 179.0(12) . . . . ?
C2 C1 C10 C9 2.4(14) . . . . ?
C11 C1 C10 C9 -178.5(12) . . . . ?
C2 C1 C10 C31 -178.1(12) . . . . ?
C11 C1 C10 C31 1(2) . . . . ?
C2 C1 C11 C12 56(2) . . . . ?
C10 C1 C11 C12 -122.5(16) . . . . ?
C2 C1 C11 C16 -123.5(16) . . . . ?
C10 C1 C11 C16 58(2) . . . . ?
C16 C11 C12 F17 180.0(14) . . . . ?
C1 C11 C12 F17 0(2) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C1 C11 C12 C13 -179.2(15) . . . . ?
F17 C12 C13 C14 179.3(15) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C11 -2(3) . . . . ?
C12 C11 C16 C15 1(2) . . . . ?
C1 C11 C16 C15 -178.9(15) . . . . ?
C3 C2 C21 C26 -112.7(17) . . . . ?
C1 C2 C21 C26 67.0(19) . . . . ?
C3 C2 C21 C22 69(2) . . . . ?
C1 C2 C21 C22 -111.1(16) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
C2 C21 C22 C23 179.2(14) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 O28 179.2(14) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
O28 C24 C25 C26 -178.8(13) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
C2 C21 C26 C25 -178.7(13) . . . . ?
C23 C24 O28 C28 -1(2) . . . . ?
C25 C24 O28 C28 177.5(13) . . . . ?
C9 C10 C31 C32 -103.8(17) . . . . ?
C1 C10 C31 C32 76.8(19) . . . . ?
C9 C10 C31 C36 70.9(19) . . . . ?
C1 C10 C31 C36 -108.4(16) . . . . ?
C36 C31 C32 C33 -4(2) . . . . ?
C10 C31 C32 C33 171.5(14) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C34 O38 -179.9(14) . . . . ?
O38 C34 C35 C36 177.2(14) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C31 3(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C10 C31 C36 C35 -174.3(14) . . . . ?
C35 C34 O38 C38 169.7(14) . . . . ?
C33 C34 O38 C38 -10(2) . . . . ?
N43 C41 N42 C4 173.4(13) . . . . ?
Au1 C41 N42 C4 -1.7(18) . . . . ?
C3 C4 N42 C41 -127.6(14) . . . . ?
C5 C4 N42 C41 56.3(17) . . . . ?
N42 C41 N43 C46 -174.3(13) . . . . ?
Au1 C41 N43 C46 1(2) . . . . ?
N42 C41 N43 C44 10(2) . . . . ?
Au1 C41 N43 C44 -175.1(11) . . . . ?
C41 N43 C44 C45 73.1(19) . . . . ?
C46 N43 C44 C45 -102.7(15) . . . . ?
C41 N43 C46 C47 -104.1(18) . . . . ?
C44 N43 C46 C47 71.9(19) . . . . ?
