#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:53:13 +0300 (Mon, 06 Jul 2020) $
#$Revision: 254000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240477.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_7240477
loop_
_publ_author_name
'Mihaly, Joseph J.'
'Phillips, Alexis T.'
'Stewart, David J.'
'Marsh, Zachary M.'
'McCleese, Christopher L.'
'Haley, Joy E.'
'Zeller, Matthias'
'Grusenmeyer, Tod A.'
'Gray, Thomas G.'
_publ_section_title
;
 Synthesis and photophysics of gold(i) alkynyls bearing a
 benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing
 influence of ancillary ligand, bridging moiety, and number of metal
 centers on photophysical properties.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11915
_journal_page_last               11927
_journal_paper_doi               10.1039/d0cp01539c
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C51 H56 Au N3 S, 1.11(C6 H6), 0.39(C5 H12)'
_chemical_formula_sum            'C59.61 H67.34 Au N3 S'
_chemical_formula_weight         1054.85
_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
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22cdtp
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.478(2)
_cell_angle_beta                 98.399(2)
_cell_angle_gamma                114.388(2)
_cell_formula_units_Z            4
_cell_length_a                   14.8591(8)
_cell_length_b                   15.9180(8)
_cell_length_c                   24.8004(14)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2602
_cell_measurement_theta_min      2.4810
_cell_volume                     5261.1(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            127152
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.289
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.798
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         39788
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0346
_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)+(0.0446P)²+3.4551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30231
_reflns_number_total             39788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           jjm_1_282_0m
_cod_depositor_comments
'Adding full bibliography for 7240475--7240477.cif.'
_cod_database_code               7240477
_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.
;
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.570
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
Au1A Au 0.01898(2) 0.09568(2) 0.16324(2) 0.02478(3) Uani 1 1 d . . . . .
S1A S 0.35245(7) 0.82005(5) -0.00540(3) 0.03902(16) Uani 1 1 d . . . . .
N1A N 0.42781(19) 0.70610(17) -0.03170(11) 0.0365(5) Uani 1 1 d . . . . .
N2A N -0.03231(16) -0.07019(14) 0.23256(8) 0.0226(4) Uani 1 1 d . . . . .
N3A N -0.07942(16) -0.11492(14) 0.14686(8) 0.0225(4) Uani 1 1 d . . . . .
C1A C 0.1877(2) 0.35950(18) 0.10612(12) 0.0319(5) Uani 1 1 d . . . . .
C2A C 0.1604(2) 0.27598(19) 0.12888(12) 0.0331(6) Uani 1 1 d . . . . .
H2A H 0.209092 0.252162 0.138196 0.040 Uiso 1 1 calc R U . . .
C3A C 0.0618(2) 0.22535(17) 0.13855(10) 0.0288(5) Uani 1 1 d . . . . .
C4A C -0.0054(2) 0.26575(18) 0.12435(11) 0.0298(5) Uani 1 1 d . . . . .
H4A H -0.072469 0.233511 0.130211 0.036 Uiso 1 1 calc R U . . .
C5A C 0.0210(2) 0.35061(18) 0.10211(11) 0.0296(5) Uani 1 1 d . . . . .
H5A H -0.026770 0.375639 0.093485 0.036 Uiso 1 1 calc R U . . .
C6A C 0.1186(2) 0.39765(17) 0.09288(11) 0.0275(5) Uani 1 1 d . . . . .
C7A C 0.1688(2) 0.48473(18) 0.06877(11) 0.0289(5) Uani 1 1 d . . . . .
C8A C 0.1332(2) 0.54804(18) 0.04794(11) 0.0303(5) Uani 1 1 d . . . . .
H8A H 0.066275 0.539093 0.049042 0.036 Uiso 1 1 calc R U . . .
C9A C 0.1976(2) 0.62431(18) 0.02558(11) 0.0321(6) Uani 1 1 d . . . . .
H9A H 0.174583 0.668416 0.011875 0.038 Uiso 1 1 calc R U . . .
C10A C 0.2958(2) 0.63733(17) 0.02289(11) 0.0304(5) Uani 1 1 d . . . . .
C11A C 0.3317(2) 0.57410(19) 0.04451(13) 0.0346(6) Uani 1 1 d . . . . .
H11A H 0.398629 0.582955 0.043337 0.042 Uiso 1 1 calc R U . . .
C12A C 0.2684(2) 0.49899(18) 0.06746(13) 0.0333(6) Uani 1 1 d . . . . .
C13A C 0.2891(2) 0.4203(2) 0.09127(15) 0.0407(7) Uani 1 1 d . . . . .
C14A C 0.3719(3) 0.4540(3) 0.1423(2) 0.0649(13) Uani 1 1 d . . . . .
H14A H 0.379461 0.399460 0.156687 0.078 Uiso 1 1 calc R U . . .
H14B H 0.436023 0.494071 0.130841 0.078 Uiso 1 1 calc R U . . .
C15A C 0.3549(4) 0.5075(3) 0.1885(2) 0.0782(16) Uani 1 1 d . . . . .
H15A H 0.349717 0.563047 0.175300 0.117 Uiso 1 1 calc R U . . .
H15B H 0.411420 0.525632 0.218942 0.117 Uiso 1 1 calc R U . . .
H15C H 0.292745 0.468151 0.201129 0.117 Uiso 1 1 calc R U . . .
C16A C 0.3164(3) 0.3687(2) 0.04755(19) 0.0564(11) Uani 1 1 d . . . . .
H16A H 0.385778 0.407674 0.042263 0.068 Uiso 1 1 calc R U . . .
H16B H 0.315789 0.310916 0.061711 0.068 Uiso 1 1 calc R U . . .
C17A C 0.2491(4) 0.3442(3) -0.0071(2) 0.0695(13) Uani 1 1 d . . . . .
H17A H 0.179531 0.308179 -0.002326 0.083 Uiso 1 1 calc R U . . .
H17B H 0.268905 0.307300 -0.031018 0.083 Uiso 1 1 calc R U . . .
H17C H 0.254780 0.401055 -0.023582 0.083 Uiso 1 1 calc R U . . .
C18A C 0.3614(2) 0.71346(18) -0.00501(11) 0.0309(5) Uani 1 1 d . . . . .
C19A C 0.4769(2) 0.7880(2) -0.05513(12) 0.0363(6) Uani 1 1 d . . . . .
C20A C 0.5492(3) 0.8018(3) -0.08766(15) 0.0486(8) Uani 1 1 d . . . . .
H20A H 0.569048 0.753886 -0.095785 0.058 Uiso 1 1 calc R U . . .
C21A C 0.5917(3) 0.8866(3) -0.10790(17) 0.0585(10) Uani 1 1 d . . . . .
H21A H 0.641886 0.897221 -0.129902 0.070 Uiso 1 1 calc R U . . .
C22A C 0.5626(3) 0.9573(3) -0.09685(16) 0.0549(10) Uani 1 1 d . . . . .
H22A H 0.593347 1.015088 -0.111312 0.066 Uiso 1 1 calc R U . . .
C23A C 0.4903(3) 0.9443(2) -0.06541(14) 0.0453(8) Uani 1 1 d . . . . .
H23A H 0.470226 0.992218 -0.057967 0.054 Uiso 1 1 calc R U . . .
C24A C 0.4469(2) 0.8584(2) -0.04456(12) 0.0355(6) Uani 1 1 d . . . . .
C25A C -0.03033(18) -0.03724(17) 0.18256(9) 0.0227(4) Uani 1 1 d . . . . .
C26A C -0.0827(2) -0.16519(17) 0.22839(10) 0.0266(5) Uani 1 1 d . . . . .
H26A H -0.094226 -0.203179 0.257849 0.032 Uiso 1 1 calc R U . . .
C27A C -0.1127(2) -0.19415(17) 0.17454(10) 0.0271(5) Uani 1 1 d . . . . .
H27A H -0.149300 -0.256308 0.158674 0.032 Uiso 1 1 calc R U . . .
C28A C 0.0098(2) -0.01200(17) 0.28361(10) 0.0258(5) Uani 1 1 d . . . . .
C29A C 0.1085(2) 0.0082(2) 0.30677(11) 0.0313(5) Uani 1 1 d . . . . .
C30A C 0.1472(2) 0.0629(2) 0.35685(12) 0.0403(7) Uani 1 1 d . . . . .
H30A H 0.214284 0.078268 0.373838 0.048 Uiso 1 1 calc R U . . .
C31A C 0.0886(3) 0.0950(2) 0.38185(12) 0.0413(7) Uani 1 1 d . . . . .
H31A H 0.115492 0.131131 0.416210 0.050 Uiso 1 1 calc R U . . .
C32A C -0.0084(3) 0.0751(2) 0.35761(11) 0.0365(6) Uani 1 1 d . . . . .
H32A H -0.047171 0.098582 0.375055 0.044 Uiso 1 1 calc R U . . .
C33A C -0.0501(2) 0.02050(19) 0.30745(10) 0.0295(5) Uani 1 1 d . . . . .
C34A C 0.1746(2) -0.0248(2) 0.27910(12) 0.0380(6) Uani 1 1 d . . . . .
H34A H 0.130441 -0.071381 0.247872 0.046 Uiso 1 1 calc R U . . .
C35A C 0.2239(3) -0.0727(3) 0.31726(15) 0.0485(8) Uani 1 1 d . . . . .
H35A H 0.173374 -0.118216 0.335504 0.073 Uiso 1 1 calc R U . . .
H35B H 0.276386 -0.026520 0.344815 0.073 Uiso 1 1 calc R U . . .
H35C H 0.253673 -0.104155 0.296083 0.073 Uiso 1 1 calc R U . . .
C36A C 0.2518(3) 0.0549(3) 0.2553(2) 0.0668(12) Uani 1 1 d . . . . .
H36A H 0.288635 0.031293 0.234221 0.100 Uiso 1 1 calc R U . . .
H36B H 0.298725 0.100258 0.285165 0.100 Uiso 1 1 calc R U . . .
H36C H 0.217672 0.084699 0.231334 0.100 Uiso 1 1 calc R U . . .
C37A C -0.1574(2) -0.0019(2) 0.28127(12) 0.0351(6) Uani 1 1 d . . . . .
H37A H -0.170504 -0.036211 0.244547 0.042 Uiso 1 1 calc R U . . .
C38A C -0.2313(3) -0.0656(3) 0.31531(16) 0.0494(8) Uani 1 1 d . . . . .
H38A H -0.299872 -0.087215 0.295015 0.074 Uiso 1 1 calc R U . . .
H38B H -0.225404 -0.031338 0.350037 0.074 Uiso 1 1 calc R U . . .
H38C H -0.216134 -0.118938 0.322671 0.074 Uiso 1 1 calc R U . . .
C39A C -0.1734(3) 0.0854(3) 0.2724(2) 0.0675(12) Uani 1 1 d . . . . .
H39A H -0.126676 0.123717 0.249503 0.101 Uiso 1 1 calc R U . . .
H39B H -0.161370 0.120268 0.307846 0.101 Uiso 1 1 calc R U . . .
H39C H -0.242469 0.068360 0.254138 0.101 Uiso 1 1 calc R U . . .
C40A C -0.0922(2) -0.11340(17) 0.08803(10) 0.0252(5) Uani 1 1 d . . . . .
C41A C -0.0267(2) -0.13377(18) 0.06027(10) 0.0293(5) Uani 1 1 d . . . . .
C42A C -0.0376(3) -0.1290(2) 0.00366(11) 0.0390(7) Uani 1 1 d . . . . .
H42A H 0.006066 -0.141554 -0.016332 0.047 Uiso 1 1 calc R U . . .
C43A C -0.1115(3) -0.1061(2) -0.02363(11) 0.0417(7) Uani 1 1 d . . . . .
H43A H -0.117125 -0.101644 -0.061990 0.050 Uiso 1 1 calc R U . . .
C44A C -0.1773(3) -0.0897(2) 0.00480(11) 0.0372(6) Uani 1 1 d . . . . .
H44A H -0.229000 -0.076226 -0.014675 0.045 Uiso 1 1 calc R U . . .
C45A C -0.1692(2) -0.09267(19) 0.06162(11) 0.0300(5) Uani 1 1 d . . . . .
C46A C 0.0537(3) -0.1590(2) 0.09011(12) 0.0376(7) Uani 1 1 d . . . . .
H46A H 0.030575 -0.185185 0.124387 0.045 Uiso 1 1 calc R U . . .
C47A C 0.1522(3) -0.0733(3) 0.1076(2) 0.0662(12) Uani 1 1 d . . . . .
H47A H 0.180632 -0.048744 0.075070 0.099 Uiso 1 1 calc R U . . .
H47B H 0.199432 -0.089990 0.131628 0.099 Uiso 1 1 calc R U . . .
H47C H 0.139688 -0.026015 0.127218 0.099 Uiso 1 1 calc R U . . .
C48A C 0.0686(4) -0.2335(3) 0.05780(19) 0.0724(14) Uani 1 1 d . . . . .
H48A H 0.003589 -0.286119 0.045555 0.109 Uiso 1 1 calc R U . . .
H48B H 0.113124 -0.254199 0.081162 0.109 Uiso 1 1 calc R U . . .
H48C H 0.098675 -0.208051 0.025888 0.109 Uiso 1 1 calc R U . . .
C49A C -0.2437(2) -0.0758(2) 0.09070(13) 0.0392(7) Uani 1 1 d . . . . .
H49A H -0.228331 -0.082838 0.130508 0.047 Uiso 1 1 calc R U . . .
C50A C -0.3496(3) -0.1458(3) 0.0680(2) 0.0632(11) Uani 1 1 d . . . . .
H50A H -0.366498 -0.137840 0.029311 0.095 Uiso 1 1 calc R U . . .
H50B H -0.396536 -0.136062 0.088586 0.095 Uiso 1 1 calc R U . . .
H50C H -0.354300 -0.208587 0.071332 0.095 Uiso 1 1 calc R U . . .
C51A C -0.2374(3) 0.0212(3) 0.0846(2) 0.0766(15) Uani 1 1 d . . . . .
H51A H -0.259884 0.026549 0.046246 0.115 Uiso 1 1 calc R U . . .
H51B H -0.167841 0.066799 0.096295 0.115 Uiso 1 1 calc R U . . .
H51C H -0.280354 0.032802 0.107484 0.115 Uiso 1 1 calc R U . . .
Au1B Au 0.92175(2) 0.54633(2) 0.33830(2) 0.02332(2) Uani 1 1 d . . . . .
S1B S 0.66323(5) 1.06372(4) 0.53311(3) 0.02820(12) Uani 1 1 d . . . . .
N3B N 0.96879(17) 0.41942(15) 0.26249(8) 0.0261(4) Uani 1 1 d . . . . .
N2B N 1.02806(15) 0.41835(14) 0.34632(8) 0.0214(4) Uani 1 1 d . . . . .
N1B N 0.57294(18) 0.89723(15) 0.56067(10) 0.0301(5) Uani 1 1 d . . . . .
C1B C 0.77629(19) 0.69089(18) 0.41646(10) 0.0256(5) Uani 1 1 d . . . . .
C2B C 0.7944(2) 0.62270(18) 0.39030(11) 0.0270(5) Uani 1 1 d . . . . .
H2B H 0.746695 0.559974 0.387585 0.032 Uiso 1 1 calc R U . . .
C3B C 0.8826(2) 0.64474(18) 0.36762(10) 0.0256(5) Uani 1 1 d . . . . .
C4B C 0.9487(2) 0.73959(19) 0.37165(10) 0.0281(5) Uani 1 1 d . . . . .
H4B H 1.007698 0.756770 0.355896 0.034 Uiso 1 1 calc R U . . .
C5B C 0.9320(2) 0.80943(19) 0.39759(11) 0.0289(5) Uani 1 1 d . . . . .
H5B H 0.978569 0.872503 0.399631 0.035 Uiso 1 1 calc R U . . .
C6B C 0.8452(2) 0.78405(17) 0.42039(10) 0.0248(5) Uani 1 1 d . . . . .
C7B C 0.8082(2) 0.83967(17) 0.45090(10) 0.0242(4) Uani 1 1 d . . . . .
C8B C 0.8489(2) 0.93477(18) 0.46612(10) 0.0269(5) Uani 1 1 d . . . . .
H8B H 0.911334 0.974898 0.456853 0.032 Uiso 1 1 calc R U . . .
C9B C 0.7959(2) 0.97034(19) 0.49542(12) 0.0313(6) Uani 1 1 d . . . . .
H9B H 0.823499 1.034587 0.507182 0.038 Uiso 1 1 calc R U . . .
C10B C 0.7027(2) 0.91092(17) 0.50712(10) 0.0253(5) Uani 1 1 d . . . . .
C11B C 0.6625(2) 0.81564(18) 0.49246(11) 0.0277(5) Uani 1 1 d . . . . .
H11B H 0.599955 0.775564 0.501635 0.033 Uiso 1 1 calc R U . . .
C12B C 0.7153(2) 0.78042(17) 0.46435(10) 0.0258(5) Uani 1 1 d . . . . .
C13B C 0.6865(2) 0.67992(18) 0.44383(12) 0.0311(5) Uani 1 1 d . . . . .
C14B C 0.5871(3) 0.6362(3) 0.40367(17) 0.0527(10) Uani 1 1 d . . . . .
H14C H 0.574530 0.571864 0.391777 0.063 Uiso 1 1 calc R U . . .
H14D H 0.532392 0.632886 0.423246 0.063 Uiso 1 1 calc R U . . .
C15B C 0.5825(3) 0.6849(3) 0.3552(2) 0.0683(12) Uani 1 1 d . . . . .
H15D H 0.640539 0.694841 0.337669 0.102 Uiso 1 1 calc R U . . .
H15E H 0.583110 0.744908 0.365903 0.102 Uiso 1 1 calc R U . . .
H15F H 0.520637 0.647858 0.329534 0.102 Uiso 1 1 calc R U . . .
C16B C 0.6760(3) 0.6180(2) 0.49167(16) 0.0473(9) Uani 1 1 d . . . . .
H16C H 0.612552 0.607442 0.504567 0.057 Uiso 1 1 calc R U . . .
H16D H 0.670556 0.557110 0.477483 0.057 Uiso 1 1 calc R U . . .
C17B C 0.7595(3) 0.6553(3) 0.53965(15) 0.0513(9) Uani 1 1 d . . . . .
H17D H 0.823882 0.673899 0.526960 0.077 Uiso 1 1 calc R U . . .
H17E H 0.751792 0.607378 0.564862 0.077 Uiso 1 1 calc R U . . .
H17F H 0.757656 0.709242 0.558610 0.077 Uiso 1 1 calc R U . . .
C18B C 0.6440(2) 0.94762(17) 0.53536(10) 0.0254(5) Uani 1 1 d . . . . .
C19B C 0.5270(2) 0.94900(19) 0.58070(11) 0.0290(5) Uani 1 1 d . . . . .
C20B C 0.4471(2) 0.9147(2) 0.60944(13) 0.0367(6) Uani 1 1 d . . . . .
H20B H 0.421606 0.852276 0.618270 0.044 Uiso 1 1 calc R U . . .
C21B C 0.4057(3) 0.9733(2) 0.62487(14) 0.0426(7) Uani 1 1 d . . . . .
H21B H 0.350587 0.950600 0.643913 0.051 Uiso 1 1 calc R U . . .
C22B C 0.4443(3) 1.0655(2) 0.61268(14) 0.0424(7) Uani 1 1 d . . . . .
H22B H 0.414655 1.104432 0.623448 0.051 Uiso 1 1 calc R U . . .
C23B C 0.5244(2) 1.1010(2) 0.58540(13) 0.0366(6) Uani 1 1 d . . . . .
H23B H 0.550593 1.163935 0.577623 0.044 Uiso 1 1 calc R U . . .
C24B C 0.5663(2) 1.04235(18) 0.56941(11) 0.0269(5) Uani 1 1 d . . . . .
C25B C 0.97279(18) 0.45333(16) 0.31394(9) 0.0220(4) Uani 1 1 d . . . . .
C26B C 1.0587(2) 0.36400(18) 0.31548(10) 0.0265(5) Uani 1 1 d . . . . .
H26B H 1.098159 0.332491 0.328995 0.032 Uiso 1 1 calc R U . . .
C27B C 1.0214(2) 0.36471(19) 0.26265(10) 0.0297(5) Uani 1 1 d . . . . .
H27B H 1.029506 0.333891 0.231650 0.036 Uiso 1 1 calc R U . . .
C28B C 1.05960(18) 0.44221(16) 0.40459(9) 0.0215(4) Uani 1 1 d . . . . .
C29B C 1.00848(19) 0.37827(17) 0.43977(10) 0.0240(4) Uani 1 1 d . . . . .
C30B C 1.0402(2) 0.40375(19) 0.49594(10) 0.0289(5) Uani 1 1 d . . . . .
H30B H 1.007318 0.362703 0.521125 0.035 Uiso 1 1 calc R U . . .
C31B C 1.1195(2) 0.4886(2) 0.51535(11) 0.0309(5) Uani 1 1 d . . . . .
H31B H 1.139351 0.505659 0.553673 0.037 Uiso 1 1 calc R U . . .
C32B C 1.1697(2) 0.54825(19) 0.47946(11) 0.0296(5) Uani 1 1 d . . . . .
H32B H 1.224937 0.605193 0.493527 0.035 Uiso 1 1 calc R U . . .
C33B C 1.14097(19) 0.52660(17) 0.42291(10) 0.0248(4) Uani 1 1 d . . . . .
C34B C 0.9231(2) 0.28533(17) 0.41713(11) 0.0301(5) Uani 1 1 d . . . . .
H34B H 0.940679 0.264287 0.383424 0.036 Uiso 1 1 calc R U . . .
C35B C 0.9095(3) 0.2102(2) 0.45678(14) 0.0471(8) Uani 1 1 d . . . . .
H35D H 0.860314 0.150108 0.438298 0.071 Uiso 1 1 calc R U . . .
H35E H 0.885612 0.225383 0.488840 0.071 Uiso 1 1 calc R U . . .
H35F H 0.973840 0.207003 0.468500 0.071 Uiso 1 1 calc R U . . .
C36B C 0.8241(2) 0.2935(2) 0.39987(15) 0.0431(7) Uani 1 1 d . . . . .
H36D H 0.834152 0.342833 0.375453 0.065 Uiso 1 1 calc R U . . .
H36E H 0.801130 0.308225 0.432439 0.065 Uiso 1 1 calc R U . . .
H36F H 0.773537 0.234588 0.380687 0.065 Uiso 1 1 calc R U . . .
C37B C 1.2000(2) 0.59257(19) 0.38466(12) 0.0322(5) Uani 1 1 d . . . . .
H37B H 1.165996 0.566844 0.346223 0.039 Uiso 1 1 calc R U . . .
C38B C 1.2010(3) 0.6882(2) 0.39384(17) 0.0485(8) Uani 1 1 d . . . . .
H38D H 1.236181 0.728174 0.367251 0.073 Uiso 1 1 calc R U . . .
H38E H 1.235488 0.715644 0.431029 0.073 Uiso 1 1 calc R U . . .
H38F H 1.131878 0.682229 0.389122 0.073 Uiso 1 1 calc R U . . .
C39B C 1.3068(3) 0.6003(3) 0.39084(18) 0.0531(9) Uani 1 1 d . . . . .
H39D H 1.304917 0.539427 0.381148 0.080 Uiso 1 1 calc R U . . .
H39E H 1.340471 0.621741 0.428846 0.080 Uiso 1 1 calc R U . . .
H39F H 1.343527 0.644555 0.366494 0.080 Uiso 1 1 calc R U . . .
C40B C 0.9221(2) 0.4410(2) 0.21281(10) 0.0326(6) Uani 1 1 d . . . . .
C41B C 0.9736(3) 0.5253(2) 0.19270(11) 0.0375(7) Uani 1 1 d . . . . .
C42B C 0.9297(3) 0.5405(3) 0.14188(12) 0.0482(9) Uani 1 1 d . . . . .
H42B H 0.962472 0.596986 0.126450 0.058 Uiso 1 1 calc R U . . .
C43B C 0.8399(3) 0.4746(3) 0.11430(13) 0.0542(10) Uani 1 1 d . . . . .
H43B H 0.812647 0.485234 0.079432 0.065 Uiso 1 1 calc R U . . .
C44B C 0.7888(3) 0.3933(3) 0.13642(14) 0.0520(10) Uani 1 1 d . . . . .
H44B H 0.726106 0.349370 0.117007 0.062 Uiso 1 1 calc R U . . .
C45B C 0.8282(3) 0.3745(2) 0.18718(12) 0.0416(7) Uani 1 1 d . . . . .
C46B C 1.0730(3) 0.5973(2) 0.22288(12) 0.0424(7) Uani 1 1 d . . . . .
H46B H 1.079525 0.580747 0.261442 0.051 Uiso 1 1 calc R U . . .
C47B C 1.1584(4) 0.5929(4) 0.2003(3) 0.099(2) Uani 1 1 d . . . . .
H47D H 1.152895 0.529352 0.199654 0.148 Uiso 1 1 calc R U . . .
H47E H 1.221634 0.634680 0.223444 0.148 Uiso 1 1 calc R U . . .
H47F H 1.157057 0.611782 0.163036 0.148 Uiso 1 1 calc R U . . .
C48B C 1.0754(5) 0.6931(3) 0.2257(2) 0.095(2) Uani 1 1 d . . . . .
H48D H 1.069870 0.712572 0.188633 0.143 Uiso 1 1 calc R U . . .
H48E H 1.138650 0.736778 0.247914 0.143 Uiso 1 1 calc R U . . .
H48F H 1.019083 0.692185 0.242318 0.143 Uiso 1 1 calc R U . . .
C49B C 0.7700(3) 0.2886(3) 0.21406(14) 0.0486(8) Uani 1 1 d . . . . .
H49B H 0.819695 0.274177 0.239251 0.058 Uiso 1 1 calc R U . . .
C50B C 0.7083(3) 0.2040(3) 0.17379(18) 0.0616(11) Uani 1 1 d . . . . .
H50D H 0.656777 0.215117 0.149632 0.092 Uiso 1 1 calc R U . . .
H50E H 0.676122 0.150317 0.193863 0.092 Uiso 1 1 calc R U . . .
H50F H 0.752119 0.191780 0.151836 0.092 Uiso 1 1 calc R U . . .
C51B C 0.7029(4) 0.3087(4) 0.2488(2) 0.0781(14) Uani 1 1 d . . . . .
H51D H 0.647892 0.314834 0.224757 0.117 Uiso 1 1 calc R U . . .
H51E H 0.742480 0.366413 0.272476 0.117 Uiso 1 1 calc R U . . .
H51F H 0.675289 0.257570 0.271454 0.117 Uiso 1 1 calc R U . . .
C1 C 0.6518(4) 0.6807(4) 0.2177(3) 0.0840(15) Uani 1 1 d . . . . .
H1 H 0.643950 0.721866 0.243068 0.101 Uiso 1 1 calc R U . . .
C2 C 0.7037(5) 0.6255(5) 0.2363(2) 0.0928(18) Uani 1 1 d . . . . .
H2 H 0.734222 0.632712 0.273568 0.111 Uiso 1 1 calc R U . . .
C3 C 0.7087(5) 0.5622(4) 0.1996(3) 0.0920(18) Uani 1 1 d . . . . .
H3 H 0.738716 0.521771 0.211074 0.110 Uiso 1 1 calc R U . . .
C4 C 0.6688(4) 0.5594(4) 0.1455(3) 0.0779(14) Uani 1 1 d . . . . .
H4 H 0.673778 0.517220 0.119586 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6228(4) 0.6134(4) 0.1274(3) 0.0781(14) Uani 1 1 d . . . . .
H5 H 0.596880 0.609177 0.089553 0.094 Uiso 1 1 calc R U . . .
C6 C 0.6139(4) 0.6740(4) 0.1637(2) 0.0752(14) Uani 1 1 d . . . . .
H6 H 0.581071 0.711757 0.151270 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5314(6) 0.8817(6) 0.1857(3) 0.0818(19) Uani 0.702(5) 1 d . U P A 1
H7 H 0.597020 0.891452 0.180657 0.098 Uiso 0.702(5) 1 calc R U P A 1
C8 C 0.5196(5) 0.9334(5) 0.2249(3) 0.0708(16) Uani 0.702(5) 1 d . U P A 1
H8 H 0.578060 0.979064 0.247052 0.085 Uiso 0.702(5) 1 calc R U P A 1
C9 C 0.4310(5) 0.9247(6) 0.2348(3) 0.0711(16) Uani 0.702(5) 1 d . U P A 1
H9 H 0.425008 0.964288 0.261982 0.085 Uiso 0.702(5) 1 calc R U P A 1
C10 C 0.3431(5) 0.8510(5) 0.2016(3) 0.0676(16) Uani 0.702(5) 1 d . U P A 1
H10 H 0.277935 0.839052 0.208628 0.081 Uiso 0.702(5) 1 calc R U P A 1
C11 C 0.3542(6) 0.7979(5) 0.1595(3) 0.0692(17) Uani 0.702(5) 1 d . U P A 1
H11 H 0.297595 0.751714 0.136474 0.083 Uiso 0.702(5) 1 calc R U P A 1
C12 C 0.4498(5) 0.8149(6) 0.1528(3) 0.0738(17) Uani 0.702(5) 1 d . U P A 1
H12 H 0.459621 0.779547 0.124683 0.089 Uiso 0.702(5) 1 calc R U P A 1
C18 C 0.4481(10) 0.7422(8) 0.2219(5) 0.086(4) Uani 0.298(5) 1 d G U P A 2
H18 H 0.466751 0.692568 0.228533 0.103 Uiso 0.298(5) 1 calc R U P A 2
C19 C 0.4583(9) 0.8046(9) 0.2651(4) 0.082(4) Uani 0.298(5) 1 d G U P A 2
H19 H 0.483854 0.797601 0.301294 0.098 Uiso 0.298(5) 1 calc R U P A 2
C20 C 0.4310(10) 0.8773(8) 0.2554(5) 0.079(3) Uani 0.298(5) 1 d G U P A 2
H20 H 0.437983 0.919911 0.284939 0.094 Uiso 0.298(5) 1 calc R U P A 2
C21 C 0.3936(10) 0.8875(8) 0.2025(5) 0.082(3) Uani 0.298(5) 1 d G U P A 2
H21 H 0.375009 0.937190 0.195823 0.098 Uiso 0.298(5) 1 calc R U P A 2
C22 C 0.3835(10) 0.8251(9) 0.1592(4) 0.080(3) Uani 0.298(5) 1 d G U P A 2
H22 H 0.357905 0.832159 0.123062 0.096 Uiso 0.298(5) 1 calc R U P A 2
C23 C 0.4107(10) 0.7525(8) 0.1690(4) 0.076(3) Uani 0.298(5) 1 d G U P A 2
H23 H 0.403775 0.709847 0.139415 0.091 Uiso 0.298(5) 1 calc R U P A 2
C13 C 0.5838(5) 0.3466(4) 0.4127(3) 0.086(2) Uani 0.780(6) 1 d . U P B 1
H13A H 0.580664 0.396518 0.435116 0.103 Uiso 0.780(6) 1 calc R U P B 1
H13B H 0.654125 0.359601 0.411988 0.103 Uiso 0.780(6) 1 calc R U P B 1
H13C H 0.551478 0.287685 0.428248 0.103 Uiso 0.780(6) 1 calc R U P B 1
C14 C 0.5308(5) 0.3404(6) 0.3556(4) 0.0861(18) Uani 0.780(6) 1 d . U P B 1
H14E H 0.568020 0.397977 0.339138 0.103 Uiso 0.780(6) 1 calc R U P B 1
H14F H 0.532527 0.288282 0.333731 0.103 Uiso 0.780(6) 1 calc R U P B 1
C15 C 0.4282(5) 0.3270(6) 0.3516(3) 0.0802(16) Uani 0.780(6) 1 d . U P B 1
H15G H 0.426303 0.377870 0.374567 0.096 Uiso 0.780(6) 1 calc R U P B 1
H15H H 0.390481 0.268231 0.366872 0.096 Uiso 0.780(6) 1 calc R U P B 1
C16 C 0.3736(5) 0.3239(6) 0.2920(3) 0.0839(18) Uani 0.780(6) 1 d . U P B 1
H16E H 0.410977 0.382317 0.276276 0.101 Uiso 0.780(6) 1 calc R U P B 1
H16F H 0.373518 0.272198 0.268922 0.101 Uiso 0.780(6) 1 calc R U P B 1
C17 C 0.2669(5) 0.3113(6) 0.2910(3) 0.089(2) Uani 0.780(6) 1 d . U P B 1
H17G H 0.231989 0.299561 0.253047 0.134 Uiso 0.780(6) 1 calc R U P B 1
H17H H 0.267094 0.367503 0.308185 0.134 Uiso 0.780(6) 1 calc R U P B 1
H17I H 0.232479 0.258527 0.311268 0.134 Uiso 0.780(6) 1 calc R U P B 1
C24 C 0.4768(15) 0.3115(14) 0.3803(7) 0.089(3) Uani 0.220(6) 1 d G U P B 2
H24 H 0.469472 0.278690 0.412027 0.107 Uiso 0.220(6) 1 calc R U P B 2
C25 C 0.5705(12) 0.3539(14) 0.3649(8) 0.089(4) Uani 0.220(6) 1 d G U P B 2
H25 H 0.627134 0.350147 0.386044 0.107 Uiso 0.220(6) 1 calc R U P B 2
C26 C 0.5812(11) 0.4018(13) 0.3184(8) 0.090(4) Uani 0.220(6) 1 d G U P B 2
H26 H 0.645216 0.430842 0.307880 0.109 Uiso 0.220(6) 1 calc R U P B 2
C27 C 0.4983(14) 0.4073(13) 0.2874(7) 0.095(4) Uani 0.220(6) 1 d G U P B 2
H27 H 0.505637 0.440082 0.255698 0.114 Uiso 0.220(6) 1 calc R U P B 2
C28 C 0.4046(11) 0.3649(15) 0.3029(9) 0.092(4) Uani 0.220(6) 1 d G U P B 2
H28 H 0.347975 0.368626 0.281680 0.110 Uiso 0.220(6) 1 calc R U P B 2
C29 C 0.3939(11) 0.3169(15) 0.3493(9) 0.090(3) Uani 0.220(6) 1 d G U P B 2
H29 H 0.329890 0.287930 0.359844 0.108 Uiso 0.220(6) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9DT02312G 2019
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
C25A Au1A C3A 175.87(10) . . ?
C24A S1A C18A 88.80(15) . . ?
C18A N1A C19A 110.3(3) . . ?
C25A N2A C26A 111.6(2) . . ?
C25A N2A C28A 123.9(2) . . ?
C26A N2A C28A 124.5(2) . . ?
C25A N3A C27A 111.1(2) . . ?
C25A N3A C40A 123.4(2) . . ?
C27A N3A C40A 125.4(2) . . ?
C2A C1A C6A 120.9(3) . . ?
C2A C1A C13A 127.8(3) . . ?
C6A C1A C13A 111.3(2) . . ?
C1A C2A C3A 121.4(3) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C4A C3A C2A 115.9(2) . . ?
C4A C3A Au1A 123.1(2) . . ?
C2A C3A Au1A 120.6(2) . . ?
C5A C4A C3A 123.6(3) . . ?
C5A C4A H4A 118.2 . . ?
C3A C4A H4A 118.2 . . ?
C6A C5A C4A 118.5(3) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
C5A C6A C1A 119.6(2) . . ?
C5A C6A C7A 132.2(2) . . ?
C1A C6A C7A 108.2(2) . . ?
C8A C7A C12A 120.3(3) . . ?
C8A C7A C6A 131.1(3) . . ?
C12A C7A C6A 108.6(2) . . ?
C9A C8A C7A 118.7(3) . . ?
C9A C8A H8A 120.6 . . ?
C7A C8A H8A 120.6 . . ?
C8A C9A C10A 121.1(2) . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A H9A 119.4 . . ?
C9A C10A C11A 120.0(3) . . ?
C9A C10A C18A 121.3(2) . . ?
C11A C10A C18A 118.6(3) . . ?
C12A C11A C10A 119.0(3) . . ?
C12A C11A H11A 120.5 . . ?
C10A C11A H11A 120.5 . . ?
C11A C12A C7A 120.9(3) . . ?
C11A C12A C13A 128.3(3) . . ?
C7A C12A C13A 110.7(2) . . ?
C12A C13A C1A 101.2(2) . . ?
C12A C13A C14A 112.4(3) . . ?
C1A C13A C14A 111.1(3) . . ?
C12A C13A C16A 110.5(3) . . ?
C1A C13A C16A 111.1(3) . . ?
C14A C13A C16A 110.3(3) . . ?
C15A C14A C13A 115.8(3) . . ?
C15A C14A H14A 108.3 . . ?
C13A C14A H14A 108.3 . . ?
C15A C14A H14B 108.3 . . ?
C13A C14A H14B 108.3 . . ?
H14A C14A H14B 107.4 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A C13A 115.5(3) . . ?
C17A C16A H16A 108.4 . . ?
C13A C16A H16A 108.4 . . ?
C17A C16A H16B 108.4 . . ?
C13A C16A H16B 108.4 . . ?
H16A C16A H16B 107.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N1A C18A C10A 122.9(2) . . ?
N1A C18A S1A 115.9(2) . . ?
C10A C18A S1A 121.1(2) . . ?
C20A C19A N1A 124.8(3) . . ?
C20A C19A C24A 120.1(3) . . ?
N1A C19A C24A 115.1(3) . . ?
C21A C20A C19A 118.4(4) . . ?
C21A C20A H20A 120.8 . . ?
C19A C20A H20A 120.8 . . ?
C20A C21A C22A 121.5(4) . . ?
C20A C21A H21A 119.2 . . ?
C22A C21A H21A 119.2 . . ?
C23A C22A C21A 120.8(3) . . ?
C23A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C22A C23A C24A 118.1(3) . . ?
C22A C23A H23A 120.9 . . ?
C24A C23A H23A 120.9 . . ?
C23A C24A C19A 121.0(3) . . ?
C23A C24A S1A 129.1(3) . . ?
C19A C24A S1A 109.9(2) . . ?
N2A C25A N3A 103.9(2) . . ?
N2A C25A Au1A 129.41(17) . . ?
N3A C25A Au1A 126.36(17) . . ?
C27A C26A N2A 107.0(2) . . ?
C27A C26A H26A 126.5 . . ?
N2A C26A H26A 126.5 . . ?
C26A C27A N3A 106.3(2) . . ?
C26A C27A H27A 126.8 . . ?
N3A C27A H27A 126.8 . . ?
C33A C28A C29A 123.2(2) . . ?
C33A C28A N2A 118.5(2) . . ?
C29A C28A N2A 118.3(2) . . ?
C28A C29A C30A 117.4(3) . . ?
C28A C29A C34A 122.6(2) . . ?
C30A C29A C34A 120.0(3) . . ?
C31A C30A C29A 120.6(3) . . ?
C31A C30A H30A 119.7 . . ?
C29A C30A H30A 119.7 . . ?
C32A C31A C30A 120.9(3) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C31A C32A C33A 120.5(3) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C28A C33A C32A 117.5(3) . . ?
C28A C33A C37A 122.3(2) . . ?
C32A C33A C37A 120.2(3) . . ?
C36A C34A C35A 111.5(3) . . ?
C36A C34A C29A 110.5(3) . . ?
C35A C34A C29A 112.2(3) . . ?
C36A C34A H34A 107.4 . . ?
C35A C34A H34A 107.4 . . ?
C29A C34A H34A 107.4 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33A C37A C39A 111.7(3) . . ?
C33A C37A C38A 110.7(2) . . ?
C39A C37A C38A 111.2(3) . . ?
C33A C37A H37A 107.7 . . ?
C39A C37A H37A 107.7 . . ?
C38A C37A H37A 107.7 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C45A C40A C41A 123.3(2) . . ?
C45A C40A N3A 118.7(2) . . ?
C41A C40A N3A 118.0(2) . . ?
C42A C41A C40A 117.5(3) . . ?
C42A C41A C46A 120.7(3) . . ?
C40A C41A C46A 121.8(2) . . ?
C43A C42A C41A 120.6(3) . . ?
C43A C42A H42A 119.7 . . ?
C41A C42A H42A 119.7 . . ?
C42A C43A C44A 120.3(3) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A C45A 121.4(3) . . ?
C43A C44A H44A 119.3 . . ?
C45A C44A H44A 119.3 . . ?
C40A C45A C44A 116.8(3) . . ?
C40A C45A C49A 123.7(2) . . ?
C44A C45A C49A 119.4(3) . . ?
C41A C46A C48A 113.0(3) . . ?
C41A C46A C47A 111.2(3) . . ?
C48A C46A C47A 111.5(4) . . ?
C41A C46A H46A 106.9 . . ?
C48A C46A H46A 106.9 . . ?
C47A C46A H46A 106.9 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C45A C49A C50A 110.5(3) . . ?
C45A C49A C51A 111.3(3) . . ?
C50A C49A C51A 108.8(3) . . ?
C45A C49A H49A 108.7 . . ?
C50A C49A H49A 108.7 . . ?
C51A C49A H49A 108.7 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C3B Au1B C25B 174.79(10) . . ?
C24B S1B C18B 89.17(12) . . ?
C25B N3B C27B 111.4(2) . . ?
C25B N3B C40B 125.4(2) . . ?
C27B N3B C40B 123.0(2) . . ?
C25B N2B C26B 111.29(19) . . ?
C25B N2B C28B 124.16(18) . . ?
C26B N2B C28B 124.27(19) . . ?
C18B N1B C19B 110.9(2) . . ?
C2B C1B C6B 120.3(2) . . ?
C2B C1B C13B 128.5(2) . . ?
C6B C1B C13B 111.2(2) . . ?
C1B C2B C3B 121.3(2) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B H2B 119.3 . . ?
C4B C3B C2B 116.3(2) . . ?
C4B C3B Au1B 120.65(18) . . ?
C2B C3B Au1B 122.71(19) . . ?
C5B C4B C3B 123.4(2) . . ?
C5B C4B H4B 118.3 . . ?
C3B C4B H4B 118.3 . . ?
C6B C5B C4B 118.2(2) . . ?
C6B C5B H5B 120.9 . . ?
C4B C5B H5B 120.9 . . ?
C5B C6B C1B 120.5(2) . . ?
C5B C6B C7B 131.1(2) . . ?
C1B C6B C7B 108.4(2) . . ?
C8B C7B C12B 120.4(2) . . ?
C8B C7B C6B 131.0(2) . . ?
C12B C7B C6B 108.6(2) . . ?
C7B C8B C9B 119.0(2) . . ?
C7B C8B H8B 120.5 . . ?
C9B C8B H8B 120.5 . . ?
C10B C9B C8B 119.8(2) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C9B C10B C11B 121.2(2) . . ?
C9B C10B C18B 120.5(2) . . ?
C11B C10B C18B 118.3(2) . . ?
C12B C11B C10B 119.0(2) . . ?
C12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
C11B C12B C7B 120.6(2) . . ?
C11B C12B C13B 128.4(2) . . ?
C7B C12B C13B 111.0(2) . . ?
C12B C13B C14B 113.5(2) . . ?
C12B C13B C1B 100.8(2) . . ?
C14B C13B C1B 112.2(2) . . ?
C12B C13B C16B 111.4(2) . . ?
C14B C13B C16B 106.7(3) . . ?
C1B C13B C16B 112.3(2) . . ?
C15B C14B C13B 114.9(3) . . ?
C15B C14B H14C 108.5 . . ?
C13B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C13B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C13B 115.7(3) . . ?
C17B C16B H16C 108.4 . . ?
C13B C16B H16C 108.4 . . ?
C17B C16B H16D 108.4 . . ?
C13B C16B H16D 108.4 . . ?
H16C C16B H16D 107.4 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N1B C18B C10B 123.5(2) . . ?
N1B C18B S1B 115.73(18) . . ?
C10B C18B S1B 120.72(19) . . ?
N1B C19B C20B 125.0(3) . . ?
N1B C19B C24B 114.9(2) . . ?
C20B C19B C24B 120.1(2) . . ?
C21B C20B C19B 118.7(3) . . ?
C21B C20B H20B 120.6 . . ?
C19B C20B H20B 120.6 . . ?
C20B C21B C22B 120.6(3) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C23B C22B C21B 121.4(3) . . ?
C23B C22B H22B 119.3 . . ?
C21B C22B H22B 119.3 . . ?
C22B C23B C24B 118.4(3) . . ?
C22B C23B H23B 120.8 . . ?
C24B C23B H23B 120.8 . . ?
C23B C24B C19B 120.6(3) . . ?
C23B C24B S1B 130.0(2) . . ?
C19B C24B S1B 109.34(18) . . ?
N2B C25B N3B 104.20(19) . . ?
N2B C25B Au1B 126.56(16) . . ?
N3B C25B Au1B 128.96(17) . . ?
C27B C26B N2B 106.6(2) . . ?
C27B C26B H26B 126.7 . . ?
N2B C26B H26B 126.7 . . ?
C26B C27B N3B 106.4(2) . . ?
C26B C27B H27B 126.8 . . ?
N3B C27B H27B 126.8 . . ?
C33B C28B C29B 123.6(2) . . ?
C33B C28B N2B 118.0(2) . . ?
C29B C28B N2B 118.4(2) . . ?
C30B C29B C28B 117.0(2) . . ?
C30B C29B C34B 122.0(2) . . ?
C28B C29B C34B 121.0(2) . . ?
C31B C30B C29B 120.6(2) . . ?
C31B C30B H30B 119.7 . . ?
C29B C30B H30B 119.7 . . ?
C32B C31B C30B 120.6(2) . . ?
C32B C31B H31B 119.7 . . ?
C30B C31B H31B 119.7 . . ?
C31B C32B C33B 121.3(3) . . ?
C31B C32B H32B 119.3 . . ?
C33B C32B H32B 119.3 . . ?
C28B C33B C32B 116.9(2) . . ?
C28B C33B C37B 123.3(2) . . ?
C32B C33B C37B 119.8(2) . . ?
C29B C34B C36B 111.9(2) . . ?
C29B C34B C35B 113.0(2) . . ?
C36B C34B C35B 110.2(3) . . ?
C29B C34B H34B 107.1 . . ?
C36B C34B H34B 107.1 . . ?
C35B C34B H34B 107.1 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33B C37B C39B 111.3(2) . . ?
C33B C37B C38B 111.3(2) . . ?
C39B C37B C38B 110.5(3) . . ?
C33B C37B H37B 107.9 . . ?
C39B C37B H37B 107.9 . . ?
C38B C37B H37B 107.9 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C41B C40B C45B 124.0(3) . . ?
C41B C40B N3B 118.4(3) . . ?
C45B C40B N3B 117.7(3) . . ?
C40B C41B C42B 116.7(3) . . ?
C40B C41B C46B 122.4(3) . . ?
C42B C41B C46B 120.9(3) . . ?
C43B C42B C41B 120.7(4) . . ?
C43B C42B H42B 119.6 . . ?
C41B C42B H42B 119.6 . . ?
C42B C43B C44B 121.0(3) . . ?
C42B C43B H43B 119.5 . . ?
C44B C43B H43B 119.5 . . ?
C43B C44B C45B 120.9(4) . . ?
C43B C44B H44B 119.6 . . ?
C45B C44B H44B 119.6 . . ?
C40B C45B C44B 116.5(3) . . ?
C40B C45B C49B 121.7(3) . . ?
C44B C45B C49B 121.7(3) . . ?
C47B C46B C48B 113.3(4) . . ?
C47B C46B C41B 111.3(3) . . ?
C48B C46B C41B 112.0(3) . . ?
C47B C46B H46B 106.6 . . ?
C48B C46B H46B 106.6 . . ?
C41B C46B H46B 106.6 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50B C49B C45B 113.6(3) . . ?
C50B C49B C51B 110.2(3) . . ?
C45B C49B C51B 109.7(3) . . ?
C50B C49B H49B 107.7 . . ?
C45B C49B H49B 107.7 . . ?
C51B C49B H49B 107.7 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C6 C1 C2 119.9(6) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 123.5(6) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 120.5(7) . . ?
C8 C7 H7 119.8 . . ?
C12 C7 H7 119.8 . . ?
C9 C8 C7 123.8(7) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 C9 C10 116.5(7) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 H9 121.8 . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 117.5(7) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C7 C12 C11 121.4(7) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 H18 120.0 . . ?
C23 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C13 114.6(7) . . ?
C15 C14 H14E 108.6 . . ?
C13 C14 H14E 108.6 . . ?
C15 C14 H14F 108.6 . . ?
C13 C14 H14F 108.6 . . ?
H14E C14 H14F 107.6 . . ?
C14 C15 C16 114.7(7) . . ?
C14 C15 H15G 108.6 . . ?
C16 C15 H15G 108.6 . . ?
C14 C15 H15H 108.6 . . ?
C16 C15 H15H 108.6 . . ?
H15G C15 H15H 107.6 . . ?
C17 C16 C15 111.8(6) . . ?
C17 C16 H16E 109.3 . . ?
C15 C16 H16E 109.3 . . ?
C17 C16 H16F 109.3 . . ?
C15 C16 H16F 109.3 . . ?
H16E C16 H16F 107.9 . . ?
C16 C17 H17G 109.5 . . ?
C16 C17 H17H 109.5 . . ?
H17G C17 H17H 109.5 . . ?
C16 C17 H17I 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 H24 120.0 . . ?
C29 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
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
Au1A C25A 2.029(2) . ?
Au1A C3A 2.033(3) . ?
S1A C24A 1.734(3) . ?
S1A C18A 1.756(3) . ?
N1A C18A 1.307(4) . ?
N1A C19A 1.395(4) . ?
N2A C25A 1.358(3) . ?
N2A C26A 1.376(3) . ?
N2A C28A 1.443(3) . ?
N3A C25A 1.362(3) . ?
N3A C27A 1.391(3) . ?
N3A C40A 1.446(3) . ?
C1A C2A 1.382(4) . ?
C1A C6A 1.398(4) . ?
C1A C13A 1.523(4) . ?
C2A C3A 1.411(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.405(4) . ?
C4A C5A 1.395(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.468(4) . ?
C7A C8A 1.396(4) . ?
C7A C12A 1.406(4) . ?
C8A C9A 1.388(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.398(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.405(4) . ?
C10A C18A 1.471(4) . ?
C11A C12A 1.379(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.521(4) . ?
C13A C14A 1.538(5) . ?
C13A C16A 1.541(5) . ?
C14A C15A 1.522(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.497(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C19A C20A 1.386(5) . ?
C19A C24A 1.400(4) . ?
C20A C21A 1.377(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.396(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.369(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(4) . ?
C23A H23A 0.9500 . ?
C26A C27A 1.349(4) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C33A 1.389(4) . ?
C28A C29A 1.392(4) . ?
C29A C30A 1.398(4) . ?
C29A C34A 1.522(4) . ?
C30A C31A 1.382(5) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.377(5) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.400(4) . ?
C32A H32A 0.9500 . ?
C33A C37A 1.518(4) . ?
C34A C36A 1.519(5) . ?
C34A C35A 1.519(5) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C39A 1.519(5) . ?
C37A C38A 1.531(5) . ?
C37A H37A 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C45A 1.396(4) . ?
C40A C41A 1.404(4) . ?
C41A C42A 1.397(4) . ?
C41A C46A 1.513(4) . ?
C42A C43A 1.387(5) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.387(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.400(4) . ?
C44A H44A 0.9500 . ?
C45A C49A 1.512(4) . ?
C46A C48A 1.522(5) . ?
C46A C47A 1.525(6) . ?
C46A H46A 1.0000 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.515(5) . ?
C49A C51A 1.522(5) . ?
C49A H49A 1.0000 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
Au1B C3B 2.035(2) . ?
Au1B C25B 2.036(2) . ?
S1B C24B 1.729(3) . ?
S1B C18B 1.753(2) . ?
N3B C25B 1.356(3) . ?
N3B C27B 1.390(3) . ?
N3B C40B 1.445(3) . ?
N2B C25B 1.356(3) . ?
N2B C26B 1.390(3) . ?
N2B C28B 1.442(3) . ?
N1B C18B 1.293(3) . ?
N1B C19B 1.391(3) . ?
C1B C2B 1.389(3) . ?
C1B C6B 1.402(4) . ?
C1B C13B 1.533(4) . ?
C2B C3B 1.415(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.412(4) . ?
C4B C5B 1.396(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.394(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.465(3) . ?
C7B C8B 1.396(3) . ?
C7B C12B 1.408(4) . ?
C8B C9B 1.408(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.395(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.396(4) . ?
C10B C18B 1.473(3) . ?
C11B C12B 1.385(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.527(3) . ?
C13B C14B 1.531(5) . ?
C13B C16B 1.546(5) . ?
C14B C15B 1.455(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.494(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19B C20B 1.395(4) . ?
C19B C24B 1.407(4) . ?
C20B C21B 1.386(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(5) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.376(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.396(3) . ?
C23B H23B 0.9500 . ?
C26B C27B 1.348(4) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B C33B 1.393(3) . ?
C28B C29B 1.405(3) . ?
C29B C30B 1.396(3) . ?
C29B C34B 1.520(4) . ?
C30B C31B 1.390(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.380(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.395(4) . ?
C32B H32B 0.9500 . ?
C33B C37B 1.519(4) . ?
C34B C36B 1.531(4) . ?
C34B C35B 1.536(4) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C39B 1.524(4) . ?
C37B C38B 1.528(4) . ?
C37B H37B 1.0000 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.390(5) . ?
C40B C45B 1.399(5) . ?
C41B C42B 1.407(4) . ?
C41B C46B 1.513(5) . ?
C42B C43B 1.374(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.378(6) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.402(4) . ?
C44B H44B 0.9500 . ?
C45B C49B 1.517(5) . ?
C46B C47B 1.485(6) . ?
C46B C48B 1.511(5) . ?
C46B H46B 1.0000 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.515(5) . ?
C49B C51B 1.530(6) . ?
C49B H49B 1.0000 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C1 C6 1.357(8) . ?
C1 C2 1.433(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.334(10) . ?
C7 C12 1.368(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.326(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C13 C14 1.495(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.438(9) . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C15 C16 1.568(10) . ?
C15 H15G 0.9900 . ?
C15 H15H 0.9900 . ?
C16 C17 1.510(9) . ?
C16 H16E 0.9900 . ?
C16 H16F 0.9900 . ?
C17 H17G 0.9800 . ?
C17 H17H 0.9800 . ?
C17 H17I 0.9800 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
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
C6A C1A C2A C3A 1.3(4) . . . . ?
C13A C1A C2A C3A -177.5(3) . . . . ?
C1A C2A C3A C4A -0.8(4) . . . . ?
C1A C2A C3A Au1A 172.5(2) . . . . ?
C2A C3A C4A C5A -0.2(4) . . . . ?
Au1A C3A C4A C5A -173.3(2) . . . . ?
C3A C4A C5A C6A 0.7(4) . . . . ?
C4A C5A C6A C1A -0.2(4) . . . . ?
C4A C5A C6A C7A 177.5(3) . . . . ?
C2A C1A C6A C5A -0.7(4) . . . . ?
C13A C1A C6A C5A 178.3(3) . . . . ?
C2A C1A C6A C7A -179.0(3) . . . . ?
C13A C1A C6A C7A 0.0(3) . . . . ?
C5A C6A C7A C8A 0.7(5) . . . . ?
C1A C6A C7A C8A 178.6(3) . . . . ?
C5A C6A C7A C12A -177.9(3) . . . . ?
C1A C6A C7A C12A 0.0(3) . . . . ?
C12A C7A C8A C9A 0.6(4) . . . . ?
C6A C7A C8A C9A -177.8(3) . . . . ?
C7A C8A C9A C10A 1.1(4) . . . . ?
C8A C9A C10A C11A -1.9(4) . . . . ?
C8A C9A C10A C18A 174.6(3) . . . . ?
C9A C10A C11A C12A 0.9(4) . . . . ?
C18A C10A C11A C12A -175.7(3) . . . . ?
C10A C11A C12A C7A 0.8(5) . . . . ?
C10A C11A C12A C13A 177.5(3) . . . . ?
C8A C7A C12A C11A -1.6(4) . . . . ?
C6A C7A C12A C11A 177.2(3) . . . . ?
C8A C7A C12A C13A -178.9(3) . . . . ?
C6A C7A C12A C13A -0.1(3) . . . . ?
C11A C12A C13A C1A -176.9(3) . . . . ?
C7A C12A C13A C1A 0.1(3) . . . . ?
C11A C12A C13A C14A 64.5(5) . . . . ?
C7A C12A C13A C14A -118.5(3) . . . . ?
C11A C12A C13A C16A -59.2(4) . . . . ?
C7A C12A C13A C16A 117.8(3) . . . . ?
C2A C1A C13A C12A 178.8(3) . . . . ?
C6A C1A C13A C12A -0.1(3) . . . . ?
C2A C1A C13A C14A -61.6(4) . . . . ?
C6A C1A C13A C14A 119.4(3) . . . . ?
C2A C1A C13A C16A 61.6(4) . . . . ?
C6A C1A C13A C16A -117.4(3) . . . . ?
C12A C13A C14A C15A 55.5(4) . . . . ?
C1A C13A C14A C15A -57.1(4) . . . . ?
C16A C13A C14A C15A 179.2(3) . . . . ?
C12A C13A C16A C17A -46.8(4) . . . . ?
C1A C13A C16A C17A 64.7(4) . . . . ?
C14A C13A C16A C17A -171.7(3) . . . . ?
C19A N1A C18A C10A 178.3(2) . . . . ?
C19A N1A C18A S1A -0.3(3) . . . . ?
C9A C10A C18A N1A -145.7(3) . . . . ?
C11A C10A C18A N1A 30.8(4) . . . . ?
C9A C10A C18A S1A 32.8(4) . . . . ?
C11A C10A C18A S1A -150.6(2) . . . . ?
C24A S1A C18A N1A -0.4(2) . . . . ?
C24A S1A C18A C10A -179.0(2) . . . . ?
C18A N1A C19A C20A -177.7(3) . . . . ?
C18A N1A C19A C24A 1.0(3) . . . . ?
N1A C19A C20A C21A -179.8(3) . . . . ?
C24A C19A C20A C21A 1.5(5) . . . . ?
C19A C20A C21A C22A -0.7(6) . . . . ?
C20A C21A C22A C23A -0.2(6) . . . . ?
C21A C22A C23A C24A 0.3(5) . . . . ?
C22A C23A C24A C19A 0.5(5) . . . . ?
C22A C23A C24A S1A -178.2(3) . . . . ?
C20A C19A C24A C23A -1.4(4) . . . . ?
N1A C19A C24A C23A 179.8(3) . . . . ?
C20A C19A C24A S1A 177.5(2) . . . . ?
N1A C19A C24A S1A -1.3(3) . . . . ?
C18A S1A C24A C23A 179.7(3) . . . . ?
C18A S1A C24A C19A 0.9(2) . . . . ?
C26A N2A C25A N3A -1.2(3) . . . . ?
C28A N2A C25A N3A -178.8(2) . . . . ?
C26A N2A C25A Au1A 172.60(19) . . . . ?
C28A N2A C25A Au1A -5.0(4) . . . . ?
C27A N3A C25A N2A 1.2(3) . . . . ?
C40A N3A C25A N2A -177.5(2) . . . . ?
C27A N3A C25A Au1A -172.89(18) . . . . ?
C40A N3A C25A Au1A 8.4(3) . . . . ?
C25A N2A C26A C27A 0.8(3) . . . . ?
C28A N2A C26A C27A 178.4(2) . . . . ?
N2A C26A C27A N3A -0.1(3) . . . . ?
C25A N3A C27A C26A -0.7(3) . . . . ?
C40A N3A C27A C26A 178.0(2) . . . . ?
C25A N2A C28A C33A 88.1(3) . . . . ?
C26A N2A C28A C33A -89.2(3) . . . . ?
C25A N2A C28A C29A -92.4(3) . . . . ?
C26A N2A C28A C29A 90.3(3) . . . . ?
C33A C28A C29A C30A 0.9(4) . . . . ?
N2A C28A C29A C30A -178.6(3) . . . . ?
C33A C28A C29A C34A -177.6(3) . . . . ?
N2A C28A C29A C34A 2.9(4) . . . . ?
C28A C29A C30A C31A 0.1(5) . . . . ?
C34A C29A C30A C31A 178.7(3) . . . . ?
C29A C30A C31A C32A -1.1(5) . . . . ?
C30A C31A C32A C33A 1.1(5) . . . . ?
C29A C28A C33A C32A -0.9(4) . . . . ?
N2A C28A C33A C32A 178.6(2) . . . . ?
C29A C28A C33A C37A 179.6(3) . . . . ?
N2A C28A C33A C37A -0.9(4) . . . . ?
C31A C32A C33A C28A -0.1(4) . . . . ?
C31A C32A C33A C37A 179.4(3) . . . . ?
C28A C29A C34A C36A 105.5(4) . . . . ?
C30A C29A C34A C36A -72.9(4) . . . . ?
C28A C29A C34A C35A -129.3(3) . . . . ?
C30A C29A C34A C35A 52.3(4) . . . . ?
C28A C33A C37A C39A -123.7(3) . . . . ?
C32A C33A C37A C39A 56.9(4) . . . . ?
C28A C33A C37A C38A 111.8(3) . . . . ?
C32A C33A C37A C38A -67.7(4) . . . . ?
C25A N3A C40A C45A -81.2(3) . . . . ?
C27A N3A C40A C45A 100.3(3) . . . . ?
C25A N3A C40A C41A 99.3(3) . . . . ?
C27A N3A C40A C41A -79.2(3) . . . . ?
C45A C40A C41A C42A 2.7(4) . . . . ?
N3A C40A C41A C42A -177.9(2) . . . . ?
C45A C40A C41A C46A -178.0(3) . . . . ?
N3A C40A C41A C46A 1.5(4) . . . . ?
C40A C41A C42A C43A -0.8(4) . . . . ?
C46A C41A C42A C43A 179.8(3) . . . . ?
C41A C42A C43A C44A -1.5(5) . . . . ?
C42A C43A C44A C45A 2.2(5) . . . . ?
C41A C40A C45A C44A -2.1(4) . . . . ?
N3A C40A C45A C44A 178.5(2) . . . . ?
C41A C40A C45A C49A 176.5(3) . . . . ?
N3A C40A C45A C49A -2.9(4) . . . . ?
C43A C44A C45A C40A -0.4(4) . . . . ?
C43A C44A C45A C49A -179.0(3) . . . . ?
C42A C41A C46A C48A -38.2(4) . . . . ?
C40A C41A C46A C48A 142.5(3) . . . . ?
C42A C41A C46A C47A 88.1(4) . . . . ?
C40A C41A C46A C47A -91.2(4) . . . . ?
C40A C45A C49A C50A -119.9(3) . . . . ?
C44A C45A C49A C50A 58.7(4) . . . . ?
C40A C45A C49A C51A 119.1(3) . . . . ?
C44A C45A C49A C51A -62.4(4) . . . . ?
C6B C1B C2B C3B 0.7(4) . . . . ?
C13B C1B C2B C3B -179.2(3) . . . . ?
C1B C2B C3B C4B -1.9(4) . . . . ?
C1B C2B C3B Au1B 171.40(19) . . . . ?
C2B C3B C4B C5B 1.7(4) . . . . ?
Au1B C3B C4B C5B -171.7(2) . . . . ?
C3B C4B C5B C6B -0.3(4) . . . . ?
C4B C5B C6B C1B -0.9(4) . . . . ?
C4B C5B C6B C7B 178.3(3) . . . . ?
C2B C1B C6B C5B 0.7(4) . . . . ?
C13B C1B C6B C5B -179.3(2) . . . . ?
C2B C1B C6B C7B -178.6(2) . . . . ?
C13B C1B C6B C7B 1.3(3) . . . . ?
C5B C6B C7B C8B 0.2(5) . . . . ?
C1B C6B C7B C8B 179.5(3) . . . . ?
C5B C6B C7B C12B 179.2(3) . . . . ?
C1B C6B C7B C12B -1.5(3) . . . . ?
C12B C7B C8B C9B 0.5(4) . . . . ?
C6B C7B C8B C9B 179.4(3) . . . . ?
C7B C8B C9B C10B -2.1(4) . . . . ?
C8B C9B C10B C11B 2.9(4) . . . . ?
C8B C9B C10B C18B -177.0(2) . . . . ?
C9B C10B C11B C12B -2.0(4) . . . . ?
C18B C10B C11B C12B 178.0(2) . . . . ?
C10B C11B C12B C7B 0.3(4) . . . . ?
C10B C11B C12B C13B -179.5(3) . . . . ?
C8B C7B C12B C11B 0.5(4) . . . . ?
C6B C7B C12B C11B -178.7(2) . . . . ?
C8B C7B C12B C13B -179.7(2) . . . . ?
C6B C7B C12B C13B 1.1(3) . . . . ?
C11B C12B C13B C14B 59.3(4) . . . . ?
C7B C12B C13B C14B -120.5(3) . . . . ?
C11B C12B C13B C1B 179.4(3) . . . . ?
C7B C12B C13B C1B -0.4(3) . . . . ?
C11B C12B C13B C16B -61.2(4) . . . . ?
C7B C12B C13B C16B 119.0(3) . . . . ?
C2B C1B C13B C12B 179.3(3) . . . . ?
C6B C1B C13B C12B -0.6(3) . . . . ?
C2B C1B C13B C14B -59.6(4) . . . . ?
C6B C1B C13B C14B 120.5(3) . . . . ?
C2B C1B C13B C16B 60.7(4) . . . . ?
C6B C1B C13B C16B -119.2(3) . . . . ?
C12B C13B C14B C15B 57.1(4) . . . . ?
C1B C13B C14B C15B -56.3(4) . . . . ?
C16B C13B C14B C15B -179.8(3) . . . . ?
C12B C13B C16B C17B -47.3(3) . . . . ?
C14B C13B C16B C17B -171.7(3) . . . . ?
C1B C13B C16B C17B 65.0(3) . . . . ?
C19B N1B C18B C10B -176.5(2) . . . . ?
C19B N1B C18B S1B 0.1(3) . . . . ?
C9B C10B C18B N1B -160.2(3) . . . . ?
C11B C10B C18B N1B 19.9(4) . . . . ?
C9B C10B C18B S1B 23.4(4) . . . . ?
C11B C10B C18B S1B -156.6(2) . . . . ?
C24B S1B C18B N1B -0.2(2) . . . . ?
C24B S1B C18B C10B 176.5(2) . . . . ?
C18B N1B C19B C20B 179.4(3) . . . . ?
C18B N1B C19B C24B 0.1(3) . . . . ?
N1B C19B C20B C21B -177.1(3) . . . . ?
C24B C19B C20B C21B 2.1(5) . . . . ?
C19B C20B C21B C22B -1.1(5) . . . . ?
C20B C21B C22B C23B -0.3(5) . . . . ?
C21B C22B C23B C24B 0.7(5) . . . . ?
C22B C23B C24B C19B 0.4(4) . . . . ?
C22B C23B C24B S1B 177.7(3) . . . . ?
N1B C19B C24B C23B 177.5(3) . . . . ?
C20B C19B C24B C23B -1.8(4) . . . . ?
N1B C19B C24B S1B -0.3(3) . . . . ?
C20B C19B C24B S1B -179.6(2) . . . . ?
C18B S1B C24B C23B -177.3(3) . . . . ?
C18B S1B C24B C19B 0.2(2) . . . . ?
C26B N2B C25B N3B 0.4(3) . . . . ?
C28B N2B C25B N3B 174.5(2) . . . . ?
C26B N2B C25B Au1B -173.82(19) . . . . ?
C28B N2B C25B Au1B 0.2(3) . . . . ?
C27B N3B C25B N2B -0.5(3) . . . . ?
C40B N3B C25B N2B -176.7(3) . . . . ?
C27B N3B C25B Au1B 173.6(2) . . . . ?
C40B N3B C25B Au1B -2.6(4) . . . . ?
C25B N2B C26B C27B -0.2(3) . . . . ?
C28B N2B C26B C27B -174.3(2) . . . . ?
N2B C26B C27B N3B -0.1(3) . . . . ?
C25B N3B C27B C26B 0.4(3) . . . . ?
C40B N3B C27B C26B 176.6(3) . . . . ?
C25B N2B C28B C33B -78.2(3) . . . . ?
C26B N2B C28B C33B 95.1(3) . . . . ?
C25B N2B C28B C29B 103.5(3) . . . . ?
C26B N2B C28B C29B -83.2(3) . . . . ?
C33B C28B C29B C30B 2.3(4) . . . . ?
N2B C28B C29B C30B -179.5(2) . . . . ?
C33B C28B C29B C34B -177.2(2) . . . . ?
N2B C28B C29B C34B 1.1(3) . . . . ?
C28B C29B C30B C31B -0.5(4) . . . . ?
C34B C29B C30B C31B 179.0(2) . . . . ?
C29B C30B C31B C32B -1.5(4) . . . . ?
C30B C31B C32B C33B 1.7(4) . . . . ?
C29B C28B C33B C32B -2.0(4) . . . . ?
N2B C28B C33B C32B 179.7(2) . . . . ?
C29B C28B C33B C37B 175.9(2) . . . . ?
N2B C28B C33B C37B -2.3(3) . . . . ?
C31B C32B C33B C28B 0.0(4) . . . . ?
C31B C32B C33B C37B -178.1(3) . . . . ?
C30B C29B C34B C36B 99.1(3) . . . . ?
C28B C29B C34B C36B -81.5(3) . . . . ?
C30B C29B C34B C35B -26.0(4) . . . . ?
C28B C29B C34B C35B 153.4(3) . . . . ?
C28B C33B C37B C39B -113.1(3) . . . . ?
C32B C33B C37B C39B 64.8(4) . . . . ?
C28B C33B C37B C38B 123.2(3) . . . . ?
C32B C33B C37B C38B -58.9(3) . . . . ?
C25B N3B C40B C41B 78.4(4) . . . . ?
C27B N3B C40B C41B -97.4(3) . . . . ?
C25B N3B C40B C45B -103.1(3) . . . . ?
C27B N3B C40B C45B 81.2(4) . . . . ?
C45B C40B C41B C42B -3.7(4) . . . . ?
N3B C40B C41B C42B 174.7(2) . . . . ?
C45B C40B C41B C46B 177.3(3) . . . . ?
N3B C40B C41B C46B -4.3(4) . . . . ?
C40B C41B C42B C43B 0.3(5) . . . . ?
C46B C41B C42B C43B 179.3(3) . . . . ?
C41B C42B C43B C44B 2.2(5) . . . . ?
C42B C43B C44B C45B -1.5(5) . . . . ?
C41B C40B C45B C44B 4.4(4) . . . . ?
N3B C40B C45B C44B -174.1(3) . . . . ?
C41B C40B C45B C49B -173.0(3) . . . . ?
N3B C40B C45B C49B 8.5(4) . . . . ?
C43B C44B C45B C40B -1.7(5) . . . . ?
C43B C44B C45B C49B 175.8(3) . . . . ?
C40B C41B C46B C47B 98.8(4) . . . . ?
C42B C41B C46B C47B -80.2(5) . . . . ?
C40B C41B C46B C48B -133.3(4) . . . . ?
C42B C41B C46B C48B 47.8(5) . . . . ?
C40B C45B C49B C50B -146.6(3) . . . . ?
C44B C45B C49B C50B 36.1(5) . . . . ?
C40B C45B C49B C51B 89.6(4) . . . . ?
C44B C45B C49B C51B -87.7(4) . . . . ?
C6 C1 C2 C3 -4.1(8) . . . . ?
C1 C2 C3 C4 4.2(9) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C12 C7 C8 C9 -0.1(14) . . . . ?
C7 C8 C9 C10 2.7(13) . . . . ?
C8 C9 C10 C11 -4.2(11) . . . . ?
C9 C10 C11 C12 3.1(11) . . . . ?
C8 C7 C12 C11 -1.1(14) . . . . ?
C10 C11 C12 C7 -0.4(12) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C13 C14 C15 C16 178.0(7) . . . . ?
C14 C15 C16 C17 -179.1(7) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
