#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:57:04 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716842.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_7716842
loop_
_publ_author_name
'Oliveira, Igor S.'
'Garcia, Marcus S. A.'
'Cassani, Natasha M.'
'Oliveira, Ana L. C.'
'Freitas, Lara C. F.'
'Bertolini, Vitor K. S.'
'Castro, Jennyfer'
'Clauss, Gustavo'
'Honorato, João'
'Gadelha, Fernanda R.'
'Miguel, Danilo C.'
'Jardim, Ana C. G.'
'Abbehausen, Camilla'
_publ_section_title
;
 Exploring antiviral and antiparasitic activity of gold N-heterocyclic
 carbenes with thiolate ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18963
_journal_page_last               18973
_journal_paper_doi               10.1039/d4dt01879f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H28 Au N3 S2, 0.6[CH4O], 0.6[CH4O]'
_chemical_formula_sum            'C29.2 H32.8 Au N3 O1.2 S2'
_chemical_formula_weight         706.104
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-12 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.211(3)
_cell_angle_beta                 76.397(2)
_cell_angle_gamma                81.795(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1702(12)
_cell_length_b                   15.1601(17)
_cell_length_c                   17.1723(19)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      29.101
_cell_measurement_theta_min      2.179
_cell_volume                     2795.9(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44038
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    5.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0366 after correction.
The Ratio of minimum to maximum transmission is 0.8423.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1394.586
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.6130
_refine_diff_density_min         -0.6117
_refine_diff_density_rms         0.1326
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             16.6811
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0041
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0156P)²+0.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0417
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                10534
_reflns_number_total             12827
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01879f2.cif
_cod_data_source_block           AuIMesSbtz
_cod_depositor_comments
'Adding full bibliography for 7716840--7716843.cif.'
_cod_original_formula_sum        'C29.2 H32.8 Au1 N3 O1.2 S2'
_cod_database_code               7716842
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C15(H15), C13(H13), C10(H10), C37(H37), C22(H22), C34(H34), C9(H9),
 C31(H31), C38(H38), C33(H33), C6(H6), C50(H50), C43(H43), C41(H41), C3(H3),
 C4(H4), C5(H5), C24(H24), C52(H52)
1.b Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C55(H55a,H55b,H55c), C27(H27a,H27b,H27c), C47(H47a,H47b,
 H47c), C45(H45a,H45b,H45c), C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C19(H19a,
 H19b,H19c), C17(H17a,H17b,H17c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c),
 C28(H28a,H28b,H28c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Au01 Au 0.678963(9) 0.587695(7) 0.627238(6) 0.02155(3) Uani 1.000000 .
Au02 Au 0.816912(9) 1.041710(7) 0.873197(6) 0.02296(3) Uani 1.000000 .
S4 S 1.01974(6) 1.14800(5) 0.75984(4) 0.02246(14) Uani 1.000000 .
S3 S 0.83498(6) 1.17719(5) 0.91879(4) 0.02504(15) Uani 1.000000 .
S2 S 0.45710(6) 0.71601(5) 0.74039(4) 0.02511(15) Uani 1.000000 .
S1 S 0.65347(7) 0.73469(5) 0.58571(4) 0.02884(16) Uani 1.000000 .
N3 N 0.75551(18) 0.38634(15) 0.62777(13) 0.0222(5) Uani 1.000000 .
N6 N 0.8235(2) 0.91309(16) 0.74728(13) 0.0262(5) Uani 1.000000 .
N4 N 0.98170(18) 1.29499(15) 0.83808(12) 0.0200(5) Uani 1.000000 .
N5 N 0.7478(2) 0.85569(16) 0.86265(13) 0.0252(5) Uani 1.000000 .
N2 N 0.68593(18) 0.43518(15) 0.74623(13) 0.0211(5) Uani 1.000000 .
N1 N 0.5026(2) 0.86775(16) 0.66787(13) 0.0284(5) Uani 1.000000 .
C36 C 0.7972(2) 0.92855(19) 0.82656(16) 0.0257(6) Uani 1.000000 .
C12 C 0.6990(2) 0.53443(18) 0.84980(15) 0.0210(6) Uani 1.000000 .
C14 C 0.5095(2) 0.59960(18) 0.93984(15) 0.0230(6) Uani 1.000000 .
C30 C 1.0736(2) 1.30518(18) 0.76822(15) 0.0184(5) Uani 1.000000 .
C11 C 0.6259(2) 0.49383(17) 0.81126(14) 0.0185(5) Uani 1.000000 .
C32 C 1.2224(2) 1.3831(2) 0.67584(17) 0.0301(7) Uani 1.000000 .
H32 H 1.2610(2) 1.4354(2) 0.65999(17) 0.0361(8) Uiso 1.000000 R
C2 C 0.4066(2) 0.88651(19) 0.73574(16) 0.0257(6) Uani 1.000000 .
C15 C 0.4409(2) 0.55769(18) 0.89903(16) 0.0253(6) Uani 1.000000 .
H15 H 0.3529(2) 0.56543(18) 0.91628(16) 0.0303(7) Uiso 1.000000 R
C8 C 0.7071(2) 0.46158(18) 0.66782(15) 0.0211(6) Uani 1.000000 .
C13 C 0.6382(2) 0.58742(18) 0.91415(15) 0.0225(6) Uani 1.000000 .
H13 H 0.6860(2) 0.61610(18) 0.94132(15) 0.0270(7) Uiso 1.000000 R
C10 C 0.7661(2) 0.3138(2) 0.68057(16) 0.0269(6) Uani 1.000000 .
H10 H 0.7981(2) 0.2539(2) 0.66686(16) 0.0323(8) Uiso 1.000000 R
C40 C 0.8062(2) 1.04008(18) 0.65424(16) 0.0241(6) Uani 1.000000 .
C21 C 0.9086(2) 0.38209(18) 0.50033(16) 0.0223(6) Uani 1.000000 .
C37 C 0.7905(3) 0.83200(19) 0.73388(17) 0.0284(6) Uani 1.000000 .
H37 H 0.7995(3) 0.80666(19) 0.68335(17) 0.0340(8) Uiso 1.000000 R
C16 C 0.4965(2) 0.50503(18) 0.83409(16) 0.0214(6) Uani 1.000000 .
C22 C 0.9359(2) 0.37413(18) 0.41776(16) 0.0244(6) Uani 1.000000 .
H22 H 1.0193(2) 0.37452(18) 0.38847(16) 0.0293(7) Uiso 1.000000 R
C42 C 0.9933(3) 1.08501(19) 0.56441(15) 0.0247(6) Uani 1.000000 .
C34 C 1.2006(2) 1.2332(2) 0.64818(16) 0.0276(7) Uani 1.000000 .
H34 H 1.2243(2) 1.1828(2) 0.61519(16) 0.0331(8) Uiso 1.000000 R
C9 C 0.7221(2) 0.34479(19) 0.75507(16) 0.0258(6) Uani 1.000000 .
H9 H 0.7169(2) 0.31104(19) 0.80410(16) 0.0309(7) Uiso 1.000000 R
C31 C 1.1322(2) 1.38162(19) 0.74648(17) 0.0261(6) Uani 1.000000 .
H31 H 1.1105(2) 1.43178(19) 0.77972(17) 0.0313(8) Uiso 1.000000 R
C35 C 1.1084(2) 1.23236(18) 0.71799(15) 0.0198(6) Uani 1.000000 .
C20 C 0.7861(2) 0.38089(18) 0.54129(15) 0.0213(6) Uani 1.000000 .
C23 C 0.8454(2) 0.36562(18) 0.37662(16) 0.0252(6) Uani 1.000000 .
C51 C 0.6381(2) 0.80661(18) 1.11150(16) 0.0223(6) Uani 1.000000 .
C7 C 0.3679(2) 0.81184(19) 0.78280(15) 0.0228(6) Uani 1.000000 .
C44 C 1.0107(2) 0.95954(19) 0.65873(16) 0.0251(6) Uani 1.000000 .
C46 C 1.0534(3) 1.1457(2) 0.49860(16) 0.0358(8) Uani 1.000000 .
H46a H 1.0832(17) 1.1932(8) 0.52198(17) 0.0537(11) Uiso 1.000000 GR
H46b H 1.1236(12) 1.1114(3) 0.4629(7) 0.0537(11) Uiso 1.000000 GR
H46c H 0.9926(6) 1.1720(10) 0.4680(8) 0.0537(11) Uiso 1.000000 GR
C38 C 0.7433(3) 0.7959(2) 0.80620(17) 0.0303(7) Uani 1.000000 .
H38 H 0.7125(3) 0.7400(2) 0.81662(17) 0.0364(8) Uiso 1.000000 R
C29 C 0.9473(2) 1.21604(17) 0.84078(14) 0.0180(5) Uani 1.000000 .
C39 C 0.8820(2) 0.97315(18) 0.68520(15) 0.0223(6) Uani 1.000000 .
C55 C 0.5985(3) 0.7889(2) 1.20075(16) 0.0292(6) Uani 1.000000 .
H55a H 0.6062(16) 0.8411(5) 1.22907(16) 0.0437(10) Uiso 1.000000 GR
H55b H 0.5118(6) 0.7771(12) 1.2146(2) 0.0437(10) Uiso 1.000000 GR
H55c H 0.6516(11) 0.7369(7) 1.2165(2) 0.0437(10) Uiso 1.000000 GR
C33 C 1.2572(2) 1.3098(2) 0.62799(16) 0.0305(7) Uani 1.000000 .
H33 H 1.3209(2) 1.3119(2) 0.58049(16) 0.0366(9) Uiso 1.000000 R
C6 C 0.2732(2) 0.8216(2) 0.85196(16) 0.0281(6) Uani 1.000000 .
H6 H 0.2472(2) 0.7710(2) 0.88357(16) 0.0338(8) Uiso 1.000000 R
C50 C 0.5531(2) 0.84604(19) 1.06844(16) 0.0256(6) Uani 1.000000 .
H50 H 0.4689(2) 0.86118(19) 1.09579(16) 0.0307(7) Uiso 1.000000 R
C43 C 1.0640(3) 1.01713(19) 0.59801(16) 0.0269(6) Uani 1.000000 .
H43 H 1.1517(3) 1.00961(19) 0.57900(16) 0.0323(8) Uiso 1.000000 R
C27 C 0.8763(3) 0.3595(2) 0.28656(16) 0.0323(7) Uani 1.000000 .
H27a H 0.8622(17) 0.4191(3) 0.26201(17) 0.0485(10) Uiso 1.000000 GR
H27b H 0.9637(6) 0.3346(12) 0.2680(2) 0.0485(10) Uiso 1.000000 GR
H27c H 0.8232(12) 0.3207(10) 0.27119(18) 0.0485(10) Uiso 1.000000 GR
C49 C 0.5870(2) 0.86410(18) 0.98667(16) 0.0236(6) Uani 1.000000 .
C41 C 0.8646(3) 1.09467(18) 0.59258(16) 0.0260(6) Uani 1.000000 .
H41 H 0.8150(3) 1.13996(18) 0.56898(16) 0.0312(7) Uiso 1.000000 R
C47 C 1.0897(3) 0.8855(2) 0.6924(2) 0.0407(8) Uani 1.000000 .
H47a H 1.0714(14) 0.8889(8) 0.7509(2) 0.0611(12) Uiso 1.000000 GR
H47b H 1.0716(14) 0.8280(2) 0.6782(11) 0.0611(12) Uiso 1.000000 GR
H47c H 1.1776(3) 0.8910(8) 0.6702(10) 0.0611(12) Uiso 1.000000 GR
C48 C 0.7099(2) 0.84065(19) 0.94838(16) 0.0239(6) Uani 1.000000 .
C3 C 0.3500(3) 0.9712(2) 0.75827(18) 0.0334(7) Uani 1.000000 .
H3 H 0.3749(3) 1.0221(2) 0.72664(18) 0.0401(8) Uiso 1.000000 R
C45 C 0.6678(3) 1.0525(2) 0.68490(19) 0.0366(7) Uani 1.000000 .
H45a H 0.6341(3) 0.9995(6) 0.6740(11) 0.0549(11) Uiso 1.000000 GR
H45b H 0.6476(3) 1.0612(14) 0.7428(3) 0.0549(11) Uiso 1.000000 GR
H45c H 0.6313(3) 1.1049(8) 0.6579(9) 0.0549(11) Uiso 1.000000 GR
C4 C 0.2566(3) 0.9808(2) 0.82754(18) 0.0338(7) Uani 1.000000 .
H4 H 0.2183(3) 1.0387(2) 0.84394(18) 0.0405(8) Uiso 1.000000 R
C18 C 0.4449(3) 0.6566(2) 1.00986(17) 0.0357(7) Uani 1.000000 .
H18a H 0.4148(16) 0.7158(4) 0.99015(17) 0.0535(11) Uiso 1.000000 GR
H18b H 0.3744(11) 0.6287(7) 1.0419(7) 0.0535(11) Uiso 1.000000 GR
H18c H 0.5034(6) 0.6624(11) 1.0432(6) 0.0535(11) Uiso 1.000000 GR
C5 C 0.2184(3) 0.9062(2) 0.87337(17) 0.0325(7) Uani 1.000000 .
H5 H 0.1533(3) 0.9139(2) 0.92021(17) 0.0390(8) Uiso 1.000000 R
C53 C 0.7995(2) 0.8018(2) 0.98880(17) 0.0340(7) Uani 1.000000 .
C26 C 1.0071(2) 0.3922(2) 0.54437(17) 0.0342(7) Uani 1.000000 .
H26a H 1.0130(13) 0.3421(7) 0.5830(9) 0.0513(11) Uiso 1.000000 GR
H26b H 1.0872(4) 0.3929(14) 0.5060(2) 0.0513(11) Uiso 1.000000 GR
H26c H 0.9853(10) 0.4482(7) 0.5729(10) 0.0513(11) Uiso 1.000000 GR
C19 C 0.4192(3) 0.4634(2) 0.7893(2) 0.0387(8) Uani 1.000000 .
H19a H 0.3331(5) 0.4681(12) 0.8205(6) 0.0581(12) Uiso 1.000000 GR
H19b H 0.4220(16) 0.4945(9) 0.7372(5) 0.0581(12) Uiso 1.000000 GR
H19c H 0.4523(12) 0.4004(4) 0.7812(11) 0.0581(12) Uiso 1.000000 GR
C17 C 0.8378(2) 0.5209(2) 0.82316(18) 0.0330(7) Uani 1.000000 .
H17a H 0.8694(3) 0.4592(4) 0.8359(11) 0.0496(11) Uiso 1.000000 GR
H17b H 0.8622(2) 0.5327(13) 0.7652(3) 0.0496(11) Uiso 1.000000 GR
H17c H 0.8726(2) 0.5618(9) 0.8510(9) 0.0496(11) Uiso 1.000000 GR
C25 C 0.6925(2) 0.3725(2) 0.50268(17) 0.0361(8) Uani 1.000000 .
C24 C 0.7249(3) 0.3649(2) 0.42012(17) 0.0352(8) Uani 1.000000 .
H24 H 0.6620(3) 0.3591(2) 0.39267(17) 0.0423(9) Uiso 1.000000 R
C52 C 0.7603(3) 0.7849(2) 1.07060(17) 0.0331(7) Uani 1.000000 .
H52 H 0.8194(3) 0.7575(2) 1.09951(17) 0.0398(9) Uiso 1.000000 R
C54 C 0.4932(3) 0.9069(2) 0.94045(18) 0.0383(8) Uani 1.000000 .
H54a H 0.4837(14) 0.8649(5) 0.9020(9) 0.0575(12) Uiso 1.000000 GR
H54b H 0.4130(6) 0.9230(13) 0.9778(2) 0.0575(12) Uiso 1.000000 GR
H54c H 0.5219(10) 0.9607(8) 0.9115(10) 0.0575(12) Uiso 1.000000 GR
C1 C 0.5366(2) 0.78306(19) 0.66291(15) 0.0246(6) Uani 1.000000 .
C56 C 0.9334(3) 0.7789(3) 0.9456(2) 0.0684(14) Uani 1.000000 .
H56a H 0.9388(4) 0.7371(15) 0.9034(12) 0.103(2) Uiso 1.000000 GR
H56b H 0.9667(8) 0.8333(4) 0.9215(15) 0.103(2) Uiso 1.000000 GR
H56c H 0.9818(6) 0.7514(18) 0.9837(4) 0.103(2) Uiso 1.000000 GR
C28 C 0.5594(3) 0.3726(3) 0.5488(2) 0.0692(15) Uani 1.000000 .
H28a H 0.5553(5) 0.3260(13) 0.5914(11) 0.104(2) Uiso 1.000000 GR
H28b H 0.5282(9) 0.4308(7) 0.5726(15) 0.104(2) Uiso 1.000000 GR
H28c H 0.5082(6) 0.361(2) 0.5124(4) 0.104(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -1.91220 8.83481 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C8 Au01 S1 176.59(7) . . ?
C36 Au02 S3 175.76(8) . . ?
C29 S4 C35 89.15(12) . . ?
C29 S3 Au02 101.75(9) . . ?
C1 S2 C7 89.10(13) . . ?
C1 S1 Au01 103.10(9) . . ?
C10 N3 C8 110.9(2) . . ?
C20 N3 C8 124.6(2) . . ?
C20 N3 C10 124.4(2) . . ?
C37 N6 C36 111.0(2) . . ?
C39 N6 C36 124.0(2) . . ?
C39 N6 C37 124.9(2) . . ?
C29 N4 C30 109.3(2) . . ?
C38 N5 C36 110.6(2) . . ?
C48 N5 C36 124.7(2) . . ?
C48 N5 C38 124.7(2) . . ?
C8 N2 C11 123.8(2) . . ?
C9 N2 C11 125.0(2) . . ?
C9 N2 C8 111.1(2) . . ?
C1 N1 C2 110.6(2) . . ?
N6 C36 Au02 124.80(18) . . ?
N5 C36 Au02 130.3(2) . . ?
N5 C36 N6 104.7(2) . . ?
C13 C12 C11 117.4(2) . . ?
C17 C12 C11 121.1(2) . . ?
C17 C12 C13 121.6(2) . . ?
C13 C14 C15 118.3(2) . . ?
C18 C14 C15 120.3(2) . . ?
C18 C14 C13 121.4(2) . . ?
C31 C30 N4 124.7(2) . . ?
C35 C30 N4 116.4(2) . . ?
C35 C30 C31 118.9(2) . . ?
C12 C11 N2 119.0(2) . . ?
C16 C11 N2 118.2(2) . . ?
C16 C11 C12 122.8(2) . . ?
C31 C32 H32 119.46(17) . . ?
C33 C32 H32 119.46(15) . . ?
C33 C32 C31 121.1(3) . . ?
C7 C2 N1 115.4(3) . . ?
C3 C2 N1 124.8(3) . . ?
C3 C2 C7 119.7(3) . . ?
H15 C15 C14 118.89(15) . . ?
C16 C15 C14 122.2(2) . . ?
C16 C15 H15 118.89(14) . . ?
N3 C8 Au01 130.34(19) . . ?
N2 C8 Au01 124.87(19) . . ?
N2 C8 N3 104.7(2) . . ?
C14 C13 C12 121.9(2) . . ?
H13 C13 C12 119.03(14) . . ?
H13 C13 C14 119.03(16) . . ?
H10 C10 N3 126.68(15) . . ?
C9 C10 N3 106.6(3) . . ?
C9 C10 H10 126.68(18) . . ?
C41 C40 C39 116.9(2) . . ?
C45 C40 C39 121.6(2) . . ?
C45 C40 C41 121.5(3) . . ?
C20 C21 C22 117.5(2) . . ?
C26 C21 C22 121.8(2) . . ?
C26 C21 C20 120.7(2) . . ?
H37 C37 N6 126.69(15) . . ?
C38 C37 N6 106.6(2) . . ?
C38 C37 H37 126.69(17) . . ?
C15 C16 C11 117.4(2) . . ?
C19 C16 C11 121.8(2) . . ?
C19 C16 C15 120.8(2) . . ?
H22 C22 C21 118.92(14) . . ?
C23 C22 C21 122.2(2) . . ?
C23 C22 H22 118.92(15) . . ?
C43 C42 C46 121.0(3) . . ?
C41 C42 C46 120.9(3) . . ?
C41 C42 C43 118.2(2) . . ?
C35 C34 H34 121.06(17) . . ?
C33 C34 H34 121.06(17) . . ?
C33 C34 C35 117.9(3) . . ?
C10 C9 N2 106.6(2) . . ?
H9 C9 N2 126.69(14) . . ?
H9 C9 C10 126.69(18) . . ?
C32 C31 C30 119.0(3) . . ?
H31 C31 C30 120.49(16) . . ?
H31 C31 C32 120.49(17) . . ?
C30 C35 S4 108.61(17) . . ?
C34 C35 S4 129.4(2) . . ?
C34 C35 C30 122.0(2) . . ?
C21 C20 N3 118.7(2) . . ?
C25 C20 N3 118.9(2) . . ?
C25 C20 C21 122.4(2) . . ?
C27 C23 C22 121.4(2) . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C27 120.5(2) . . ?
C50 C51 C55 120.7(2) . . ?
C52 C51 C55 121.1(2) . . ?
C52 C51 C50 118.2(2) . . ?
C2 C7 S2 109.0(2) . . ?
C6 C7 S2 130.0(2) . . ?
C6 C7 C2 121.0(3) . . ?
C43 C44 C39 117.1(3) . . ?
C47 C44 C39 122.1(2) . . ?
C47 C44 C43 120.8(3) . . ?
H46a C46 C42 109.5 . . ?
H46b C46 C42 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C42 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
C37 C38 N5 107.0(2) . . ?
H38 C38 N5 126.50(14) . . ?
H38 C38 C37 126.50(17) . . ?
S3 C29 S4 119.99(15) . . ?
N4 C29 S4 116.47(18) . . ?
N4 C29 S3 123.5(2) . . ?
C40 C39 N6 118.2(2) . . ?
C44 C39 N6 118.4(2) . . ?
C44 C39 C40 123.4(2) . . ?
H55a C55 C51 109.5 . . ?
H55b C55 C51 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C51 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C34 C33 C32 121.0(2) . . ?
H33 C33 C32 119.48(15) . . ?
H33 C33 C34 119.48(17) . . ?
H6 C6 C7 120.81(17) . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 H6 120.81(17) . . ?
H50 C50 C51 118.99(16) . . ?
C49 C50 C51 122.0(3) . . ?
C49 C50 H50 118.99(16) . . ?
C44 C43 C42 122.2(3) . . ?
H43 C43 C42 118.91(15) . . ?
H43 C43 C44 118.91(17) . . ?
H27a C27 C23 109.5 . . ?
H27b C27 C23 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C23 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C48 C49 C50 117.7(2) . . ?
C54 C49 C50 121.4(3) . . ?
C54 C49 C48 120.9(2) . . ?
C42 C41 C40 122.2(3) . . ?
H41 C41 C40 118.90(17) . . ?
H41 C41 C42 118.90(16) . . ?
H47a C47 C44 109.5 . . ?
H47b C47 C44 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C44 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
C49 C48 N5 119.2(2) . . ?
C53 C48 N5 118.1(2) . . ?
C53 C48 C49 122.7(2) . . ?
H3 C3 C2 120.41(17) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.41(19) . . ?
H45a C45 C40 109.5 . . ?
H45b C45 C40 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C40 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H4 C4 C3 119.73(19) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.73(18) . . ?
H18a C18 C14 109.5 . . ?
H18b C18 C14 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C14 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C4 C5 C6 121.2(3) . . ?
H5 C5 C6 119.42(17) . . ?
H5 C5 C4 119.42(18) . . ?
C52 C53 C48 117.1(3) . . ?
C56 C53 C48 121.4(3) . . ?
C56 C53 C52 121.4(3) . . ?
H26a C26 C21 109.5 . . ?
H26b C26 C21 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C21 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H19a C19 C16 109.5 . . ?
H19b C19 C16 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C16 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H17a C17 C12 109.5 . . ?
H17b C17 C12 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C12 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C24 C25 C20 117.8(2) . . ?
C28 C25 C20 121.2(3) . . ?
C28 C25 C24 121.0(3) . . ?
C25 C24 C23 122.1(3) . . ?
H24 C24 C23 118.95(16) . . ?
H24 C24 C25 118.95(15) . . ?
C53 C52 C51 122.2(3) . . ?
H52 C52 C51 118.88(16) . . ?
H52 C52 C53 118.88(17) . . ?
H54a C54 C49 109.5 . . ?
H54b C54 C49 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C49 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
S1 C1 S2 120.54(17) . . ?
N1 C1 S2 115.9(2) . . ?
N1 C1 S1 123.6(2) . . ?
H56a C56 C53 109.5 . . ?
H56b C56 C53 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C53 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 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
Au01 S1 2.2935(8) . ?
Au01 C8 1.999(3) . ?
Au02 S3 2.2972(7) . ?
Au02 C36 2.001(3) . ?
S4 C35 1.743(2) . ?
S4 C29 1.753(3) . ?
S3 C29 1.741(2) . ?
S2 C7 1.737(3) . ?
S2 C1 1.765(3) . ?
S1 C1 1.744(3) . ?
N3 C8 1.349(3) . ?
N3 C10 1.388(4) . ?
N3 C20 1.449(3) . ?
N6 C36 1.352(3) . ?
N6 C37 1.381(3) . ?
N6 C39 1.451(3) . ?
N4 C30 1.399(3) . ?
N4 C29 1.303(3) . ?
N5 C36 1.353(3) . ?
N5 C38 1.384(3) . ?
N5 C48 1.445(3) . ?
N2 C11 1.448(3) . ?
N2 C8 1.355(3) . ?
N2 C9 1.381(3) . ?
N1 C2 1.399(3) . ?
N1 C1 1.288(4) . ?
C12 C11 1.392(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.497(3) . ?
C14 C15 1.390(4) . ?
C14 C13 1.390(4) . ?
C14 C18 1.505(4) . ?
C30 C31 1.398(3) . ?
C30 C35 1.400(4) . ?
C11 C16 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C32 C33 1.381(4) . ?
C2 C7 1.406(4) . ?
C2 C3 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.348(4) . ?
C40 C39 1.387(4) . ?
C40 C41 1.394(4) . ?
C40 C45 1.500(4) . ?
C21 C22 1.388(4) . ?
C21 C20 1.385(3) . ?
C21 C26 1.504(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.343(4) . ?
C16 C19 1.505(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C42 C46 1.502(3) . ?
C42 C43 1.385(4) . ?
C42 C41 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C33 1.387(4) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C20 C25 1.387(4) . ?
C23 C27 1.509(4) . ?
C23 C24 1.378(4) . ?
C51 C55 1.509(4) . ?
C51 C50 1.384(4) . ?
C51 C52 1.385(4) . ?
C7 C6 1.393(4) . ?
C44 C39 1.392(4) . ?
C44 C43 1.393(4) . ?
C44 C47 1.498(4) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C38 H38 0.9500 . ?
C55 H55a 0.9800 . ?
C55 H55b 0.9800 . ?
C55 H55c 0.9800 . ?
C33 H33 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.373(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(4) . ?
C43 H43 0.9500 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C49 C48 1.382(4) . ?
C49 C54 1.510(4) . ?
C41 H41 0.9500 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 C53 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C5 H5 0.9500 . ?
C53 C52 1.388(4) . ?
C53 C56 1.507(4) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C25 C24 1.386(4) . ?
C25 C28 1.512(4) . ?
C24 H24 0.9500 . ?
C52 H52 0.9500 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 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
Au01 C8 N3 C10 175.7(2) . . . . ?
Au01 C8 N3 C20 -7.5(3) . . . . ?
Au01 C8 N2 C11 7.7(2) . . . . ?
Au01 C8 N2 C9 -175.96(19) . . . . ?
Au02 C36 N6 C37 -175.0(2) . . . . ?
Au02 C36 N6 C39 6.6(3) . . . . ?
Au02 C36 N5 C38 174.7(3) . . . . ?
Au02 C36 N5 C48 -7.7(3) . . . . ?
S4 C35 C30 N4 0.97(19) . . . . ?
S4 C35 C30 C31 -179.65(17) . . . . ?
S4 C35 C34 C33 179.8(2) . . . . ?
S4 C29 N4 C30 -0.8(2) . . . . ?
S3 C29 N4 C30 179.6(2) . . . . ?
S2 C7 C2 N1 0.8(2) . . . . ?
S2 C7 C2 C3 -179.08(18) . . . . ?
S2 C7 C6 C5 178.8(2) . . . . ?
S2 C1 N1 C2 -0.5(2) . . . . ?
S1 C1 N1 C2 179.6(2) . . . . ?
N3 C8 N2 C11 -175.61(16) . . . . ?
N3 C8 N2 C9 0.7(2) . . . . ?
N3 C10 C9 N2 -0.1(2) . . . . ?
N3 C20 C21 C22 178.1(2) . . . . ?
N3 C20 C21 C26 -2.2(3) . . . . ?
N3 C20 C25 C24 -178.3(3) . . . . ?
N3 C20 C25 C28 2.5(4) . . . . ?
N6 C36 N5 C38 -0.2(3) . . . . ?
N6 C36 N5 C48 177.35(19) . . . . ?
N6 C37 C38 N5 0.2(3) . . . . ?
N6 C39 C40 C41 -177.7(2) . . . . ?
N6 C39 C40 C45 1.6(3) . . . . ?
N6 C39 C44 C43 178.8(2) . . . . ?
N6 C39 C44 C47 -0.1(3) . . . . ?
N4 C30 C31 C32 179.6(3) . . . . ?
N4 C30 C35 C34 -178.3(2) . . . . ?
N5 C48 C49 C50 177.9(2) . . . . ?
N5 C48 C49 C54 -1.4(3) . . . . ?
N5 C48 C53 C52 -177.7(3) . . . . ?
N5 C48 C53 C56 2.2(3) . . . . ?
N2 C11 C12 C13 -177.4(2) . . . . ?
N2 C11 C12 C17 2.2(3) . . . . ?
N2 C11 C16 C15 176.8(2) . . . . ?
N2 C11 C16 C19 -4.5(3) . . . . ?
N1 C2 C7 C6 179.9(2) . . . . ?
N1 C2 C3 C4 -179.3(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C12 C11 C16 C19 177.5(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C12 C13 C14 C18 179.6(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C14 C15 C16 C19 -177.7(3) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C30 C35 C34 C33 -1.2(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C2 C7 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C40 C39 C44 C43 0.1(3) . . . . ?
C40 C39 C44 C47 -178.8(3) . . . . ?
C40 C41 C42 C46 -179.2(3) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C21 C22 C23 C27 178.4(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
C21 C20 C25 C28 -179.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C42 C43 C44 C39 -0.4(3) . . . . ?
C42 C43 C44 C47 178.6(3) . . . . ?
C20 C25 C24 C23 -0.0(4) . . . . ?
C23 C24 C25 C28 179.3(4) . . . . ?
C51 C50 C49 C48 0.5(3) . . . . ?
C51 C50 C49 C54 179.8(3) . . . . ?
C51 C52 C53 C48 -1.0(3) . . . . ?
C51 C52 C53 C56 179.1(3) . . . . ?
C7 C6 C5 C4 -0.4(3) . . . . ?
C6 C5 C4 C3 1.0(3) . . . . ?
C50 C49 C48 C53 -1.3(3) . . . . ?
C49 C48 C53 C52 1.5(3) . . . . ?
C49 C48 C53 C56 -178.6(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 24.3 0.0 ?
2 0.000 0.500 0.000 149.3 43.8 '2.4 CH4O'
3 0.500 1.000 0.500 153.6 41.2 '2.4 CH4O'
