#------------------------------------------------------------------------------
#$Date: 2022-04-28 02:03:32 +0300 (Thu, 28 Apr 2022) $
#$Revision: 274728 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710132.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_7710132
loop_
_publ_author_name
'Pinto, Andrea'
'Echeverri, Marcelo'
'Gomez-Lor, Berta'
'Rodriguez, Laura'
_publ_section_title
;
 Highly emissive supramolecular gold(I)-BTD materials
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00950A
_journal_year                    2022
_chemical_formula_moiety         C34H39AuN4S
_chemical_formula_sum            'C34 H39 Au N4 S'
_chemical_formula_weight         732.72
_chemical_name_common            'ME 114 imida_200K'
_chemical_name_systematic
'Synthesis of [Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-benzo[d]imidazol-3-ium)]'
_chemical_properties_physical    Heat-sensitive
_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
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.6410(10)
_cell_angle_beta                 100.288(2)
_cell_angle_gamma                109.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4798(3)
_cell_length_b                   12.6101(3)
_cell_length_c                   14.3603(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      26.4130
_cell_measurement_theta_min      2.3527
_cell_volume                     1552.35(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            82971
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/THF/hexane'
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0186P)²+0.4478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                5359
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00950a2.cif
_cod_data_source_block           03124
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7710132
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.68667(2) -0.26960(2) 0.50744(2) 0.02905(4) Uani d . . . 1 . .
C C1 0.5696(3) -0.18690(18) 0.56606(16) 0.0325(5) Uani d . . . 1 . .
C C2 0.5134(2) -0.12901(18) 0.60805(16) 0.0313(5) Uani d . . . 1 . .
C C3 0.4568(2) -0.05449(18) 0.66094(15) 0.0293(5) Uani d . . . 1 . .
C C4 0.4460(3) 0.04330(19) 0.63350(16) 0.0330(5) Uani d . . . 1 . .
H H4 0.4724 0.0605 0.575 0.04 Uiso calc U . R 1 . .
C C5 0.3975(3) 0.11898(18) 0.68866(16) 0.0320(5) Uani d . . . 1 . .
H H5 0.3931 0.1849 0.665 0.038 Uiso calc U . R 1 . .
C C6 0.3560(2) 0.10430(17) 0.77426(15) 0.0277(4) Uani d . . . 1 . .
C C7 0.3643(2) 0.00246(18) 0.80462(15) 0.0285(4) Uani d . . . 1 . .
C C8 0.4126(2) -0.07549(17) 0.74847(15) 0.0302(5) Uani d . . . 1 . .
C C9 0.3102(2) 0.18933(17) 0.83018(15) 0.0285(4) Uani d . . . 1 . .
C C10 0.2645(3) 0.26795(19) 0.78594(17) 0.0336(5) Uani d . . . 1 . .
H H10 0.2597 0.2647 0.7189 0.04 Uiso calc U . R 1 . .
C C11 0.2262(3) 0.3505(2) 0.83698(17) 0.0362(5) Uani d . . . 1 . .
H H11 0.1958 0.4029 0.8044 0.043 Uiso calc U . R 1 . .
C C12 0.2309(2) 0.35846(19) 0.93397(17) 0.0342(5) Uani d . . . 1 . .
C C13 0.2746(3) 0.2800(2) 0.97808(17) 0.0407(6) Uani d . . . 1 . .
H H13 0.2779 0.2831 1.0449 0.049 Uiso calc U . R 1 . .
C C14 0.3136(3) 0.1970(2) 0.92802(17) 0.0372(5) Uani d . . . 1 . .
H H14 0.3432 0.1445 0.9609 0.045 Uiso calc U . R 1 . .
C C15 0.1894(3) 0.4485(2) 0.99052(18) 0.0409(6) Uani d . . . 1 . .
H H15A 0.1574 0.4941 0.946 0.049 Uiso calc U . R 1 . .
H H15B 0.0998 0.4091 1.0164 0.049 Uiso calc U . R 1 . .
C C16 0.3196(3) 0.5295(2) 1.07331(18) 0.0425(6) Uani d . . . 1 . .
H H16A 0.4056 0.5742 1.0469 0.051 Uiso calc U . R 1 . .
H H16B 0.3581 0.4835 1.1146 0.051 Uiso calc U . R 1 . .
C C17 0.2733(3) 0.6138(2) 1.13612(18) 0.0432(6) Uani d . . . 1 . .
H H17A 0.1754 0.5699 1.1522 0.052 Uiso calc U . R 1 . .
H H17B 0.3537 0.6483 1.1976 0.052 Uiso calc U . R 1 . .
C C18 0.2519(3) 0.71004(19) 1.09005(17) 0.0349(5) Uani d . . . 1 . .
H H18A 0.1737 0.676 1.0276 0.042 Uiso calc U . R 1 . .
H H18B 0.3506 0.7561 1.0761 0.042 Uiso calc U . R 1 . .
C C19 0.2009(3) 0.78968(19) 1.15320(17) 0.0352(5) Uani d . . . 1 . .
H H19A 0.0997 0.744 1.1644 0.042 Uiso calc U . R 1 . .
H H19B 0.2763 0.8202 1.2168 0.042 Uiso calc U . R 1 . .
C C20 0.1862(3) 0.8901(2) 1.11111(17) 0.0396(5) Uani d . . . 1 . .
H H20A 0.1093 0.8599 1.048 0.047 Uiso calc U . R 1 . .
H H20B 0.2869 0.9354 1.099 0.047 Uiso calc U . R 1 . .
C C21 0.1375(3) 0.9698(2) 1.17614(18) 0.0407(6) Uani d . . . 1 . .
H H21A 0.0323 0.9263 1.1829 0.049 Uiso calc U . R 1 . .
H H21B 0.2085 0.9938 1.2413 0.049 Uiso calc U . R 1 . .
C C22 0.1374(4) 1.0756(3) 1.1395(2) 0.0671(9) Uani d . . . 1 . .
H H22A 0.0659 1.0515 1.0745 0.081 Uiso calc U . R 1 . .
H H22B 0.2424 1.1187 1.1322 0.081 Uiso calc U . R 1 . .
C C23 0.0901(4) 1.1554(3) 1.2041(2) 0.0677(9) Uani d . . . 1 . .
H H23A -0.0135 1.1134 1.2122 0.101 Uiso calc U . R 1 . .
H H23B 0.0894 1.221 1.1747 0.101 Uiso calc U . R 1 . .
H H23C 0.1639 1.1834 1.2675 0.101 Uiso calc U . R 1 . .
C C24 0.8188(2) -0.34556(17) 0.45426(15) 0.0274(4) Uani d . . . 1 . .
C C25 0.9041(3) -0.47524(19) 0.38662(15) 0.0316(5) Uani d . . . 1 . .
C C26 0.9215(3) -0.5743(2) 0.34333(18) 0.0437(6) Uani d . . . 1 . .
H H26 0.8365 -0.6459 0.3203 0.052 Uiso calc U . R 1 . .
C C27 1.0682(4) -0.5625(3) 0.3359(2) 0.0547(7) Uani d . . . 1 . .
H H27 1.0851 -0.6281 0.3072 0.066 Uiso calc U . R 1 . .
C C28 1.1925(3) -0.4581(3) 0.3687(2) 0.0540(7) Uani d . . . 1 . .
H H28 1.2918 -0.4543 0.3618 0.065 Uiso calc U . R 1 . .
C C29 1.1761(3) -0.3604(2) 0.41063(18) 0.0440(6) Uani d . . . 1 . .
H H29 1.2614 -0.2889 0.433 0.053 Uiso calc U . R 1 . .
C C30 1.0284(2) -0.37110(18) 0.41893(15) 0.0305(5) Uani d . . . 1 . .
C C31 0.6221(3) -0.54484(19) 0.38907(18) 0.0376(5) Uani d . . . 1 . .
H H31A 0.5675 -0.5237 0.4368 0.045 Uiso calc U . R 1 . .
H H31B 0.6306 -0.6193 0.3975 0.045 Uiso calc U . R 1 . .
C C32 0.5285(3) -0.5598(2) 0.2890(2) 0.0497(6) Uani d . . . 1 . .
H H32A 0.5198 -0.4864 0.2801 0.075 Uiso calc U . R 1 . .
H H32B 0.4251 -0.6185 0.2801 0.075 Uiso calc U . R 1 . .
H H32C 0.5795 -0.5843 0.2413 0.075 Uiso calc U . R 1 . .
C C33 1.0651(3) -0.17224(19) 0.50396(18) 0.0398(6) Uani d . . . 1 . .
H H33A 1.1671 -0.1662 0.5411 0.048 Uiso calc U . R 1 . .
H H33B 1.0136 -0.1431 0.5499 0.048 Uiso calc U . R 1 . .
C C34 1.0883(4) -0.0984(2) 0.4297(2) 0.0621(8) Uani d . . . 1 . .
H H34A 1.1389 -0.1271 0.3839 0.093 Uiso calc U . R 1 . .
H H34B 1.1534 -0.0185 0.462 0.093 Uiso calc U . R 1 . .
H H34C 0.9878 -0.1015 0.3946 0.093 Uiso calc U . R 1 . .
N N1 0.4114(2) -0.16753(16) 0.78608(14) 0.0402(5) Uani d . . . 1 . .
N N2 0.3292(2) -0.03272(17) 0.88505(14) 0.0400(5) Uani d . . . 1 . .
N N3 0.7776(2) -0.45619(14) 0.40883(12) 0.0279(4) Uani d . . . 1 . .
N N4 0.97140(19) -0.29356(14) 0.45973(13) 0.0291(4) Uani d . . . 1 . .
S S1 0.35611(9) -0.15166(6) 0.88503(5) 0.05122(17) Uani d . . . 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 C24 . . 176.06(8) ?
C2 C1 Au1 . . 173.0(2) ?
C1 C2 C3 . . 176.2(2) ?
C4 C3 C8 . . 115.40(19) ?
C4 C3 C2 . . 123.1(2) ?
C8 C3 C2 . . 121.47(19) ?
C3 C4 C5 . . 122.6(2) ?
C3 C4 H4 . . 118.7 ?
C5 C4 H4 . . 118.7 ?
C6 C5 C4 . . 124.6(2) ?
C6 C5 H5 . . 117.7 ?
C4 C5 H5 . . 117.7 ?
C5 C6 C7 . . 114.32(19) ?
C5 C6 C9 . . 121.81(19) ?
C7 C6 C9 . . 123.86(19) ?
N2 C7 C6 . . 126.4(2) ?
N2 C7 C8 . . 112.19(19) ?
C6 C7 C8 . . 121.38(19) ?
N1 C8 C3 . . 124.5(2) ?
N1 C8 C7 . . 113.87(19) ?
C3 C8 C7 . . 121.67(19) ?
C14 C9 C10 . . 116.8(2) ?
C14 C9 C6 . . 122.75(19) ?
C10 C9 C6 . . 120.41(19) ?
C11 C10 C9 . . 121.6(2) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C12 C11 C10 . . 121.4(2) ?
C12 C11 H11 . . 119.3 ?
C10 C11 H11 . . 119.3 ?
C11 C12 C13 . . 117.2(2) ?
C11 C12 C15 . . 121.9(2) ?
C13 C12 C15 . . 120.9(2) ?
C12 C13 C14 . . 122.0(2) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C13 C14 C9 . . 120.8(2) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
C16 C15 C12 . . 113.68(19) ?
C16 C15 H15A . . 108.8 ?
C12 C15 H15A . . 108.8 ?
C16 C15 H15B . . 108.8 ?
C12 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C15 C16 C17 . . 113.7(2) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C18 C17 C16 . . 114.7(2) ?
C18 C17 H17A . . 108.6 ?
C16 C17 H17A . . 108.6 ?
C18 C17 H17B . . 108.6 ?
C16 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C17 C18 C19 . . 113.18(19) ?
C17 C18 H18A . . 108.9 ?
C19 C18 H18A . . 108.9 ?
C17 C18 H18B . . 108.9 ?
C19 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.8 ?
C20 C19 C18 . . 114.32(19) ?
C20 C19 H19A . . 108.7 ?
C18 C19 H19A . . 108.7 ?
C20 C19 H19B . . 108.7 ?
C18 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
C19 C20 C21 . . 113.5(2) ?
C19 C20 H20A . . 108.9 ?
C21 C20 H20A . . 108.9 ?
C19 C20 H20B . . 108.9 ?
C21 C20 H20B . . 108.9 ?
H20A C20 H20B . . 107.7 ?
C22 C21 C20 . . 113.8(2) ?
C22 C21 H21A . . 108.8 ?
C20 C21 H21A . . 108.8 ?
C22 C21 H21B . . 108.8 ?
C20 C21 H21B . . 108.8 ?
H21A C21 H21B . . 107.7 ?
C21 C22 C23 . . 114.0(3) ?
C21 C22 H22A . . 108.7 ?
C23 C22 H22A . . 108.7 ?
C21 C22 H22B . . 108.7 ?
C23 C22 H22B . . 108.7 ?
H22A C22 H22B . . 107.6 ?
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 ?
N3 C24 N4 . . 106.25(18) ?
N3 C24 Au1 . . 128.35(15) ?
N4 C24 Au1 . . 125.39(15) ?
N3 C25 C30 . . 106.61(18) ?
N3 C25 C26 . . 132.0(2) ?
C30 C25 C26 . . 121.3(2) ?
C27 C26 C25 . . 116.2(2) ?
C27 C26 H26 . . 121.9 ?
C25 C26 H26 . . 121.9 ?
C26 C27 C28 . . 122.3(2) ?
C26 C27 H27 . . 118.9 ?
C28 C27 H27 . . 118.9 ?
C29 C28 C27 . . 121.8(3) ?
C29 C28 H28 . . 119.1 ?
C27 C28 H28 . . 119.1 ?
C28 C29 C30 . . 116.6(2) ?
C28 C29 H29 . . 121.7 ?
C30 C29 H29 . . 121.7 ?
N4 C30 C25 . . 106.00(18) ?
N4 C30 C29 . . 132.2(2) ?
C25 C30 C29 . . 121.8(2) ?
N3 C31 C32 . . 112.75(19) ?
N3 C31 H31A . . 109.0 ?
C32 C31 H31A . . 109.0 ?
N3 C31 H31B . . 109.0 ?
C32 C31 H31B . . 109.0 ?
H31A C31 H31B . . 107.8 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N4 C33 C34 . . 112.1(2) ?
N4 C33 H33A . . 109.2 ?
C34 C33 H33A . . 109.2 ?
N4 C33 H33B . . 109.2 ?
C34 C33 H33B . . 109.2 ?
H33A C33 H33B . . 107.9 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C8 N1 S1 . . 105.92(15) ?
C7 N2 S1 . . 106.83(15) ?
C24 N3 C25 . . 110.43(17) ?
C24 N3 C31 . . 124.86(18) ?
C25 N3 C31 . . 124.67(18) ?
C24 N4 C30 . . 110.70(17) ?
C24 N4 C33 . . 125.01(19) ?
C30 N4 C33 . . 124.29(18) ?
N2 S1 N1 . . 101.18(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 1.979(2) ?
Au1 C24 . 2.009(2) ?
C1 C2 . 1.201(3) ?
C2 C3 . 1.431(3) ?
C3 C4 . 1.374(3) ?
C3 C8 . 1.423(3) ?
C4 C5 . 1.407(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.372(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.432(3) ?
C6 C9 . 1.482(3) ?
C7 N2 . 1.347(3) ?
C7 C8 . 1.433(3) ?
C8 N1 . 1.341(3) ?
C9 C14 . 1.389(3) ?
C9 C10 . 1.392(3) ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.375(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.380(3) ?
C12 C15 . 1.509(3) ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C16 . 1.508(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.529(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.512(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.520(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.511(3) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.522(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.498(4) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.511(4) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 N3 . 1.349(3) ?
C24 N4 . 1.352(3) ?
C25 N3 . 1.382(3) ?
C25 C30 . 1.384(3) ?
C25 C26 . 1.394(3) ?
C26 C27 . 1.373(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.386(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.368(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.389(3) ?
C29 H29 . 0.95 ?
C30 N4 . 1.383(3) ?
C31 N3 . 1.464(3) ?
C31 C32 . 1.499(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 N4 . 1.465(3) ?
C33 C34 . 1.504(4) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
N1 S1 . 1.611(2) ?
N2 S1 . 1.605(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 C3 C4 C5 . . . . 1.1(3) ?
C2 C3 C4 C5 . . . . -176.7(2) ?
C3 C4 C5 C6 . . . . -0.1(4) ?
C4 C5 C6 C7 . . . . -0.5(3) ?
C4 C5 C6 C9 . . . . 178.2(2) ?
C5 C6 C7 N2 . . . . -179.5(2) ?
C9 C6 C7 N2 . . . . 1.7(3) ?
C5 C6 C7 C8 . . . . 0.1(3) ?
C9 C6 C7 C8 . . . . -178.63(19) ?
C4 C3 C8 N1 . . . . 178.3(2) ?
C2 C3 C8 N1 . . . . -3.8(3) ?
C4 C3 C8 C7 . . . . -1.5(3) ?
C2 C3 C8 C7 . . . . 176.35(19) ?
N2 C7 C8 N1 . . . . 0.8(3) ?
C6 C7 C8 N1 . . . . -178.88(19) ?
N2 C7 C8 C3 . . . . -179.35(19) ?
C6 C7 C8 C3 . . . . 1.0(3) ?
C5 C6 C9 C14 . . . . -159.7(2) ?
C7 C6 C9 C14 . . . . 18.9(3) ?
C5 C6 C9 C10 . . . . 18.8(3) ?
C7 C6 C9 C10 . . . . -162.6(2) ?
C14 C9 C10 C11 . . . . 0.7(3) ?
C6 C9 C10 C11 . . . . -177.9(2) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C10 C11 C12 C13 . . . . -0.5(3) ?
C10 C11 C12 C15 . . . . 179.9(2) ?
C11 C12 C13 C14 . . . . 0.6(4) ?
C15 C12 C13 C14 . . . . -179.8(2) ?
C12 C13 C14 C9 . . . . 0.0(4) ?
C10 C9 C14 C13 . . . . -0.6(3) ?
C6 C9 C14 C13 . . . . 177.9(2) ?
C11 C12 C15 C16 . . . . -119.6(3) ?
C13 C12 C15 C16 . . . . 60.8(3) ?
C12 C15 C16 C17 . . . . -174.8(2) ?
C15 C16 C17 C18 . . . . -73.7(3) ?
C16 C17 C18 C19 . . . . 178.1(2) ?
C17 C18 C19 C20 . . . . 177.1(2) ?
C18 C19 C20 C21 . . . . -179.1(2) ?
C19 C20 C21 C22 . . . . 174.5(2) ?
C20 C21 C22 C23 . . . . -179.6(3) ?
N3 C25 C26 C27 . . . . -177.5(2) ?
C30 C25 C26 C27 . . . . 0.7(3) ?
C25 C26 C27 C28 . . . . -0.4(4) ?
C26 C27 C28 C29 . . . . 0.0(4) ?
C27 C28 C29 C30 . . . . 0.1(4) ?
N3 C25 C30 N4 . . . . 0.2(2) ?
C26 C25 C30 N4 . . . . -178.3(2) ?
N3 C25 C30 C29 . . . . 178.0(2) ?
C26 C25 C30 C29 . . . . -0.6(3) ?
C28 C29 C30 N4 . . . . 177.2(2) ?
C28 C29 C30 C25 . . . . 0.1(3) ?
C3 C8 N1 S1 . . . . 179.19(18) ?
C7 C8 N1 S1 . . . . -1.0(2) ?
C6 C7 N2 S1 . . . . 179.45(18) ?
C8 C7 N2 S1 . . . . -0.2(2) ?
N4 C24 N3 C25 . . . . 0.9(2) ?
Au1 C24 N3 C25 . . . . -177.75(15) ?
N4 C24 N3 C31 . . . . 178.72(19) ?
Au1 C24 N3 C31 . . . . 0.1(3) ?
C30 C25 N3 C24 . . . . -0.7(2) ?
C26 C25 N3 C24 . . . . 177.6(2) ?
C30 C25 N3 C31 . . . . -178.54(19) ?
C26 C25 N3 C31 . . . . -0.2(4) ?
C32 C31 N3 C24 . . . . 96.2(3) ?
C32 C31 N3 C25 . . . . -86.2(3) ?
N3 C24 N4 C30 . . . . -0.7(2) ?
Au1 C24 N4 C30 . . . . 177.95(14) ?
N3 C24 N4 C33 . . . . -179.88(19) ?
Au1 C24 N4 C33 . . . . -1.2(3) ?
C25 C30 N4 C24 . . . . 0.3(2) ?
C29 C30 N4 C24 . . . . -177.1(2) ?
C25 C30 N4 C33 . . . . 179.47(19) ?
C29 C30 N4 C33 . . . . 2.0(4) ?
C34 C33 N4 C24 . . . . -99.5(3) ?
C34 C33 N4 C30 . . . . 81.5(3) ?
C7 N2 S1 N1 . . . . -0.33(18) ?
C8 N1 S1 N2 . . . . 0.76(18) ?
