# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_mo_au4_0m
_database_code_depnum_ccdc_archive 'CCDC 1845775'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universit? degli studi di Parma
Italy
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H16 Au Cl2 N O2 S2'
_chemical_formula_sum            'C10 H16 Au Cl2 N O2 S2'
_chemical_formula_weight         514.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.8275(2)
_cell_length_b                   22.0294(7)
_cell_length_c                   10.7863(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.6590(10)
_cell_angle_gamma                90
_cell_volume                     1588.85(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.018
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.851
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1515 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.5964. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22908
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         3.184
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5953
_reflns_number_total             6215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2748 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C42
 1.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C51(H51A,H51B), C52(H52A,H52B), C41(H41A,H41B), C32(H32A,
 H32B), C42(H42A,H42B)
3.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C82(H82A,H82B,H82C), C91(H91A,H91B,H91C), C101(H10A,H10B,
 H10C), C81(H81A,H81B,H81C), C102(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.49362(3) 0.42811(2) 0.24063(2) 0.02844(6) Uani 1 1 d . . . . .
Au2 Au 0.48649(3) 0.56387(2) 0.53579(2) 0.03139(7) Uani 1 1 d . . . . .
S22 S 0.1661(2) 0.55841(11) 0.41664(16) 0.0349(4) Uani 1 1 d . . . . .
S21 S 0.4529(2) 0.40682(8) 0.44207(15) 0.0329(4) Uani 1 1 d . . . . .
S12 S 0.5225(2) 0.58677(8) 0.33373(16) 0.0375(4) Uani 1 1 d . . . . .
S11 S 0.8148(2) 0.42715(12) 0.36019(14) 0.0332(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5741(3) 0.45440(8) 0.04963(15) 0.0439(4) Uani 1 1 d . . . . .
Cl3 Cl 0.8232(2) 0.57046(12) 0.62508(16) 0.0451(4) Uani 1 1 d . . . . .
Cl4 Cl 0.3975(3) 0.54106(9) 0.72501(17) 0.0518(5) Uani 1 1 d . . . . .
Cl2 Cl 0.1573(3) 0.42102(13) 0.15234(16) 0.0481(5) Uani 1 1 d . . . . .
C12 C 0.2684(9) 0.5772(2) 0.2885(6) 0.0321(15) Uani 1 1 d . . . . .
N11 N 0.8049(7) 0.4084(2) 0.6055(5) 0.0273(11) Uani 1 1 d . . . . .
N12 N 0.1654(8) 0.5837(2) 0.1727(5) 0.0348(13) Uani 1 1 d . . . . .
O21 O 1.2833(6) 0.3339(2) 0.6511(4) 0.0404(11) Uani 1 1 d . . . . .
O11 O 0.9678(6) 0.30791(17) 0.5618(4) 0.0348(10) Uani 1 1 d . . . . .
O22 O 0.4252(7) 0.6805(2) -0.0081(4) 0.0442(11) Uani 1 1 d . . . . .
C31 C 1.0573(9) 0.4204(3) 0.7864(5) 0.0384(15) Uani 1 1 d . . . . .
H31A H 1.1880 0.4047 0.8321 0.046 Uiso 1 1 calc R . . . .
H31B H 1.0492 0.4644 0.8030 0.046 Uiso 1 1 calc R . . . .
C51 C 0.7092(10) 0.3978(4) 0.7154(6) 0.0420(17) Uani 1 1 d . . . . .
H51A H 0.6186 0.3623 0.7009 0.050 Uiso 1 1 calc R . . . .
H51B H 0.6322 0.4339 0.7325 0.050 Uiso 1 1 calc R . . . .
C52 C -0.0513(9) 0.5734(4) 0.1338(6) 0.0443(18) Uani 1 1 d . . . . .
H52A H -0.1277 0.6032 0.1738 0.053 Uiso 1 1 calc R . . . .
H52B H -0.0879 0.5319 0.1559 0.053 Uiso 1 1 calc R . . . .
C11 C 0.7095(9) 0.4134(2) 0.4906(6) 0.0277(14) Uani 1 1 d . . . . .
C21 C 1.0256(9) 0.4072(3) 0.6441(6) 0.0295(14) Uani 1 1 d . . . . .
H21 H 1.0868 0.4399 0.5999 0.035 Uiso 1 1 calc R . . . .
C22 C 0.2591(10) 0.6013(3) 0.0664(6) 0.0376(15) Uani 1 1 d . . . . .
H22 H 0.3828 0.5770 0.0663 0.045 Uiso 1 1 calc R . . . .
C92 C 0.5818(14) 0.7355(4) -0.1474(9) 0.076(3) Uani 1 1 d . . . . .
H92A H 0.7072 0.7149 -0.1104 0.113 Uiso 1 1 calc GR . . . .
H92B H 0.6115 0.7749 -0.1816 0.113 Uiso 1 1 calc GR . . . .
H92C H 0.5055 0.7105 -0.2155 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.8850(10) 0.3862(4) 0.8239(6) 0.0423(17) Uani 1 1 d . . . . .
H41A H 0.9148 0.3422 0.8331 0.051 Uiso 1 1 calc R . . . .
H41B H 0.8573 0.4018 0.9047 0.051 Uiso 1 1 calc R . . . .
C82 C 0.2599(14) 0.7741(4) -0.1008(8) 0.069(3) Uani 1 1 d . . . . .
H82A H 0.1847 0.7479 -0.1672 0.103 Uiso 1 1 calc GR . . . .
H82B H 0.2814 0.8138 -0.1368 0.103 Uiso 1 1 calc GR . . . .
H82C H 0.1841 0.7793 -0.0335 0.103 Uiso 1 1 calc GR . . . .
C61 C 1.1093(9) 0.3451(3) 0.6190(5) 0.0284(13) Uani 1 1 d . . . . .
C91 C 0.8098(12) 0.2231(3) 0.4605(8) 0.061(2) Uani 1 1 d . . . . .
H91A H 0.7292 0.2195 0.5257 0.091 Uiso 1 1 calc GR . . . .
H91B H 0.8216 0.1832 0.4226 0.091 Uiso 1 1 calc GR . . . .
H91C H 0.7452 0.2514 0.3949 0.091 Uiso 1 1 calc GR . . . .
C72 C 0.4604(13) 0.7451(4) -0.0465(7) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.0956(13) 0.5852(5) -0.0463(8) 0.075(3) Uani 1 1 d D . . . .
H32A H 0.0873 0.6165 -0.1129 0.090 Uiso 1 1 calc R . . . .
H32B H 0.1253 0.5456 -0.0821 0.090 Uiso 1 1 calc R . . . .
C42 C -0.0879(13) 0.5818(6) -0.0045(8) 0.090(4) Uani 1 1 d D . . . .
H42A H -0.1681 0.5475 -0.0468 0.108 Uiso 1 1 calc R . . . .
H42B H -0.1650 0.6196 -0.0277 0.108 Uiso 1 1 calc R . . . .
C71 C 1.0145(10) 0.2462(3) 0.5194(6) 0.0388(15) Uani 1 1 d . . . . .
O12 O 0.2375(10) 0.7038(3) 0.1352(5) 0.0658(17) Uani 1 1 d . . . . .
C101 C 1.1088(11) 0.2086(3) 0.6323(7) 0.0446(18) Uani 1 1 d . . . . .
H10A H 1.2464 0.2223 0.6638 0.067 Uiso 1 1 calc GR . . . .
H10B H 1.1096 0.1658 0.6075 0.067 Uiso 1 1 calc GR . . . .
H10C H 1.0316 0.2131 0.6992 0.067 Uiso 1 1 calc GR . . . .
C62 C 0.3043(11) 0.6687(3) 0.0713(6) 0.0406(16) Uani 1 1 d . . . . .
C81 C 1.1447(14) 0.2524(4) 0.4220(8) 0.063(2) Uani 1 1 d . . . . .
H81A H 1.0864 0.2827 0.3586 0.094 Uiso 1 1 calc GR . . . .
H81B H 1.1529 0.2132 0.3805 0.094 Uiso 1 1 calc GR . . . .
H81C H 1.2791 0.2654 0.4639 0.094 Uiso 1 1 calc GR . . . .
C102 C 0.5717(17) 0.7798(4) 0.0628(8) 0.086(4) Uani 1 1 d . . . . .
H10D H 0.4899 0.7834 0.1274 0.129 Uiso 1 1 calc GR . . . .
H10E H 0.6022 0.8204 0.0347 0.129 Uiso 1 1 calc GR . . . .
H10F H 0.6966 0.7587 0.0986 0.129 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S21 2.2939(15) . ?
Au1 S11 2.3086(16) . ?
Au1 Cl1 2.3106(16) . ?
Au1 Cl2 2.3065(17) . ?
Au2 S22 2.3054(17) . ?
Au2 S12 2.2983(16) . ?
Au2 Cl3 2.3106(17) . ?
Au2 Cl4 2.2996(17) . ?
S22 C12 1.721(6) . ?
S21 C11 1.730(6) . ?
S12 C12 1.718(6) . ?
S11 C11 1.731(6) . ?
C12 N12 1.311(8) . ?
N11 C51 1.484(8) . ?
N11 C11 1.283(7) . ?
N11 C21 1.480(7) . ?
N12 C52 1.472(8) . ?
N12 C22 1.474(8) . ?
O21 C61 1.194(7) . ?
O11 C61 1.320(7) . ?
O11 C71 1.489(7) . ?
O22 C72 1.515(8) . ?
O22 C62 1.330(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C21 1.534(8) . ?
C31 C41 1.519(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C41 1.519(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C42 1.473(10) . ?
C21 H21 1.0000 . ?
C21 C61 1.529(8) . ?
C22 H22 1.0000 . ?
C22 C32 1.517(10) . ?
C22 C62 1.514(9) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C72 1.510(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C72 1.517(11) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C71 1.502(10) . ?
C72 C102 1.480(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C42 1.416(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C71 C101 1.506(9) . ?
C71 C81 1.513(10) . ?
O12 C62 1.187(8) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?

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
S21 Au1 S11 75.66(6) . . ?
S21 Au1 Cl1 172.70(7) . . ?
S21 Au1 Cl2 94.37(6) . . ?
S11 Au1 Cl1 97.48(6) . . ?
Cl2 Au1 S11 169.75(7) . . ?
Cl2 Au1 Cl1 92.58(7) . . ?
S22 Au2 Cl3 170.99(6) . . ?
S12 Au2 S22 75.76(6) . . ?
S12 Au2 Cl3 95.36(6) . . ?
S12 Au2 Cl4 171.02(7) . . ?
Cl4 Au2 S22 95.30(7) . . ?
Cl4 Au2 Cl3 93.60(7) . . ?
C12 S22 Au2 86.7(2) . . ?
C11 S21 Au1 87.7(2) . . ?
C12 S12 Au2 87.0(2) . . ?
C11 S11 Au1 87.2(2) . . ?
S12 C12 S22 110.6(4) . . ?
N12 C12 S22 124.4(5) . . ?
N12 C12 S12 125.0(5) . . ?
C11 N11 C51 124.5(5) . . ?
C11 N11 C21 124.2(5) . . ?
C21 N11 C51 111.1(5) . . ?
C12 N12 C52 124.7(5) . . ?
C12 N12 C22 122.4(5) . . ?
C52 N12 C22 112.8(5) . . ?
C61 O11 C71 121.8(5) . . ?
C62 O22 C72 120.9(5) . . ?
H31A C31 H31B 109.2 . . ?
C21 C31 H31A 111.3 . . ?
C21 C31 H31B 111.3 . . ?
C41 C31 H31A 111.3 . . ?
C41 C31 H31B 111.3 . . ?
C41 C31 C21 102.3(5) . . ?
N11 C51 H51A 111.0 . . ?
N11 C51 H51B 111.0 . . ?
N11 C51 C41 103.6(5) . . ?
H51A C51 H51B 109.0 . . ?
C41 C51 H51A 111.0 . . ?
C41 C51 H51B 111.0 . . ?
N12 C52 H52A 111.2 . . ?
N12 C52 H52B 111.2 . . ?
N12 C52 C42 103.0(6) . . ?
H52A C52 H52B 109.1 . . ?
C42 C52 H52A 111.2 . . ?
C42 C52 H52B 111.2 . . ?
S21 C11 S11 109.3(3) . . ?
N11 C11 S21 124.8(5) . . ?
N11 C11 S11 125.9(5) . . ?
N11 C21 C31 102.0(5) . . ?
N11 C21 H21 110.7 . . ?
N11 C21 C61 111.2(5) . . ?
C31 C21 H21 110.7 . . ?
C61 C21 C31 111.3(5) . . ?
C61 C21 H21 110.7 . . ?
N12 C22 H22 111.0 . . ?
N12 C22 C32 101.3(5) . . ?
N12 C22 C62 110.4(5) . . ?
C32 C22 H22 111.0 . . ?
C62 C22 H22 111.0 . . ?
C62 C22 C32 111.7(7) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
C31 C41 H41A 110.9 . . ?
C31 C41 H41B 110.9 . . ?
C51 C41 C31 104.2(5) . . ?
C51 C41 H41A 110.9 . . ?
C51 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
O21 C61 O11 126.8(6) . . ?
O21 C61 C21 121.3(5) . . ?
O11 C61 C21 111.9(5) . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C71 C91 H91A 109.5 . . ?
C71 C91 H91B 109.5 . . ?
C71 C91 H91C 109.5 . . ?
O22 C72 C82 108.7(6) . . ?
C92 C72 O22 101.9(6) . . ?
C92 C72 C82 111.4(7) . . ?
C102 C72 O22 110.6(6) . . ?
C102 C72 C92 112.2(8) . . ?
C102 C72 C82 111.6(8) . . ?
C22 C32 H32A 110.1 . . ?
C22 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C42 C32 C22 108.2(7) . . ?
C42 C32 H32A 110.1 . . ?
C42 C32 H32B 110.1 . . ?
C52 C42 H42A 109.6 . . ?
C52 C42 H42B 109.6 . . ?
C32 C42 C52 110.4(7) . . ?
C32 C42 H42A 109.6 . . ?
C32 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
O11 C71 C91 101.6(5) . . ?
O11 C71 C101 109.7(5) . . ?
O11 C71 C81 108.8(5) . . ?
C91 C71 C101 111.3(6) . . ?
C91 C71 C81 111.3(7) . . ?
C101 C71 C81 113.3(6) . . ?
C71 C101 H10A 109.5 . . ?
C71 C101 H10B 109.5 . . ?
C71 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O22 C62 C22 108.5(6) . . ?
O12 C62 O22 127.5(7) . . ?
O12 C62 C22 124.0(6) . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C72 C102 H10D 109.5 . . ?
C72 C102 H10E 109.5 . . ?
C72 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?

_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_autbu
_database_code_depnum_ccdc_archive 'CCDC 1845777'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universit? degli studi di Parma
Italy
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H16 Au Br2 N O2 S2'
_chemical_formula_sum            'C10 H16 Au Br2 N O2 S2'
_chemical_formula_weight         603.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.985(2)
_cell_length_b                   22.283(7)
_cell_length_c                   11.048(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.358(5)
_cell_angle_gamma                90
_cell_volume                     1679.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.096
_cell_measurement_theta_min      2.627
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.758
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2007/4 (Bruker,2007/4) was used for absorption correction. wR2(int) was 0.1438 before and 0.0688 after correction. The Ratio of minimum to maximum transmission is 0.4729. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14950
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'Theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4906
_reflns_number_total             6537
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.51A (?, 2016)'
_computing_data_collection       Smart
_computing_data_reduction        'SAINT V7.51A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 
;
 Flack x determined using 1829 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C51(H51A,H51B), C52(H52A,H52B), C42(H42A,H42B), C41(H41A,
 H41B), C32(H32A,H32B)
2.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C92(H92A,H92B,H92C), C91(H91A,H91B,H91C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C102(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.50446(10) 0.48699(3) 0.25171(7) 0.03978(18) Uani 1 1 d . . . . .
Au2 Au 0.51203(10) 0.62421(3) -0.03567(6) 0.04200(19) Uani 1 1 d . . . . .
Br3 Br 0.1638(3) 0.63120(13) -0.1289(2) 0.0601(6) Uani 1 1 d . . . . .
Br1 Br 0.4235(3) 0.51443(10) 0.44879(19) 0.0581(6) Uani 1 1 d . . . . .
Br2 Br 0.8521(3) 0.47621(14) 0.3441(2) 0.0664(8) Uani 1 1 d . . . . .
Br4 Br 0.6020(3) 0.60122(12) -0.2310(2) 0.0704(7) Uani 1 1 d . . . . .
S11 S 0.1887(7) 0.4879(3) 0.1304(5) 0.0466(11) Uani 1 1 d . . . . .
S22 S 0.8271(7) 0.6189(3) 0.0839(4) 0.0492(12) Uani 1 1 d . . . . .
S21 S 0.5425(7) 0.4658(2) 0.0540(5) 0.0493(13) Uani 1 1 d . . . . .
S12 S 0.4777(7) 0.6465(2) 0.1632(5) 0.0523(14) Uani 1 1 d . . . . .
O22 O 0.581(2) 0.7394(6) 0.5023(12) 0.063(4) Uani 1 1 d . . . . .
N11 N 0.195(2) 0.4660(6) -0.1062(13) 0.040(4) Uani 1 1 d . . . . .
O21 O -0.2737(18) 0.3956(6) -0.1513(12) 0.058(4) Uani 1 1 d . . . . .
C11 C 0.294(2) 0.4729(8) 0.0069(16) 0.037(4) Uani 1 1 d . . . . .
O11 O 0.0313(16) 0.3688(5) -0.0624(11) 0.050(3) Uani 1 1 d . . . . .
N12 N 0.825(2) 0.6452(7) 0.3191(15) 0.047(4) Uani 1 1 d . . . . .
O12 O 0.763(3) 0.7642(7) 0.3623(17) 0.089(6) Uani 1 1 d . . . . .
C31 C -0.044(3) 0.4765(11) -0.2870(16) 0.058(6) Uani 1 1 d . . . . .
H31A H -0.1696 0.4617 -0.3323 0.069 Uiso 1 1 calc R . . . .
H31B H -0.0330 0.5188 -0.3048 0.069 Uiso 1 1 calc R . . . .
C61 C -0.104(3) 0.4064(8) -0.1213(15) 0.040(4) Uani 1 1 d . . . . .
C22 C 0.740(3) 0.6615(8) 0.4258(17) 0.047(5) Uani 1 1 d . . . . .
H22 H 0.6214 0.6378 0.4261 0.056 Uiso 1 1 calc R . . . .
C51 C 0.290(3) 0.4520(10) -0.2127(17) 0.059(6) Uani 1 1 d . . . . .
H51A H 0.3698 0.4853 -0.2298 0.071 Uiso 1 1 calc R . . . .
H51B H 0.3721 0.4165 -0.1957 0.071 Uiso 1 1 calc R . . . .
C52 C 1.040(3) 0.6367(9) 0.3568(18) 0.062(6) Uani 1 1 d . . . . .
H52A H 1.1088 0.6656 0.3162 0.074 Uiso 1 1 calc R . . . .
H52B H 1.0770 0.5965 0.3369 0.074 Uiso 1 1 calc R . . . .
C21 C -0.019(2) 0.4657(8) -0.1484(16) 0.040(5) Uani 1 1 d . . . . .
H21 H -0.0779 0.4985 -0.1098 0.048 Uiso 1 1 calc R . . . .
C12 C 0.724(3) 0.6379(8) 0.2056(17) 0.044(5) Uani 1 1 d . . . . .
C42 C 1.083(4) 0.6465(14) 0.494(2) 0.097(10) Uani 1 1 d . . . . .
H42A H 1.1695 0.6151 0.5347 0.116 Uiso 1 1 calc R . . . .
H42B H 1.1482 0.6848 0.5133 0.116 Uiso 1 1 calc R . . . .
C62 C 0.694(3) 0.7275(10) 0.423(2) 0.064(6) Uani 1 1 d . . . . .
C41 C 0.121(3) 0.4415(12) -0.3184(18) 0.069(7) Uani 1 1 d . . . . .
H41A H 0.0891 0.3991 -0.3265 0.083 Uiso 1 1 calc R . . . .
H41B H 0.1508 0.4556 -0.3954 0.083 Uiso 1 1 calc R . . . .
C71 C -0.014(3) 0.3079(9) -0.0140(19) 0.059(6) Uani 1 1 d . . . . .
C101 C -0.112(3) 0.2706(9) -0.132(2) 0.067(7) Uani 1 1 d . . . . .
H10A H -0.0332 0.2736 -0.1933 0.100 Uiso 1 1 calc GR . . . .
H10B H -0.2407 0.2861 -0.1659 0.100 Uiso 1 1 calc GR . . . .
H10C H -0.1219 0.2292 -0.1097 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.901(3) 0.6456(12) 0.5361(17) 0.078(8) Uani 1 1 d . . . . .
H32A H 0.9049 0.6746 0.6022 0.093 Uiso 1 1 calc R . . . .
H32B H 0.8780 0.6061 0.5672 0.093 Uiso 1 1 calc R . . . .
C92 C 0.428(4) 0.7926(13) 0.639(3) 0.104(10) Uani 1 1 d . . . . .
H92A H 0.5123 0.7789 0.7142 0.155 Uiso 1 1 calc GR . . . .
H92B H 0.3296 0.7629 0.6097 0.155 Uiso 1 1 calc GR . . . .
H92C H 0.3670 0.8296 0.6540 0.155 Uiso 1 1 calc GR . . . .
C91 C 0.182(4) 0.2832(11) 0.037(2) 0.098(9) Uani 1 1 d . . . . .
H91A H 0.2576 0.3121 0.0923 0.147 Uiso 1 1 calc GR . . . .
H91B H 0.2470 0.2745 -0.0289 0.147 Uiso 1 1 calc GR . . . .
H91C H 0.1700 0.2471 0.0824 0.147 Uiso 1 1 calc GR . . . .
C81 C -0.143(4) 0.3163(11) 0.075(2) 0.096(9) Uani 1 1 d . . . . .
H81A H -0.1415 0.2807 0.1243 0.144 Uiso 1 1 calc GR . . . .
H81B H -0.2749 0.3241 0.0308 0.144 Uiso 1 1 calc GR . . . .
H81C H -0.0972 0.3497 0.1285 0.144 Uiso 1 1 calc GR . . . .
C72 C 0.547(4) 0.8025(11) 0.543(2) 0.076(7) Uani 1 1 d . . . . .
C82 C 0.737(4) 0.8305(12) 0.594(3) 0.108(10) Uani 1 1 d . . . . .
H82A H 0.7173 0.8684 0.6309 0.162 Uiso 1 1 calc GR . . . .
H82B H 0.8064 0.8366 0.5291 0.162 Uiso 1 1 calc GR . . . .
H82C H 0.8127 0.8047 0.6564 0.162 Uiso 1 1 calc GR . . . .
C102 C 0.431(5) 0.8362(15) 0.436(2) 0.130(13) Uani 1 1 d . . . . .
H10D H 0.5057 0.8397 0.3730 0.195 Uiso 1 1 calc GR . . . .
H10E H 0.4012 0.8755 0.4626 0.195 Uiso 1 1 calc GR . . . .
H10F H 0.3111 0.8151 0.4034 0.195 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.441(2) . ?
Au1 Br2 2.436(2) . ?
Au1 S11 2.323(5) . ?
Au1 S21 2.305(5) . ?
Au2 Br3 2.435(2) . ?
Au2 Br4 2.427(2) . ?
Au2 S22 2.315(5) . ?
Au2 S12 2.314(5) . ?
S11 C11 1.715(17) . ?
S22 C12 1.709(19) . ?
S21 C11 1.710(17) . ?
S12 C12 1.693(19) . ?
O22 C62 1.33(2) . ?
O22 C72 1.51(2) . ?
N11 C11 1.30(2) . ?
N11 C51 1.50(2) . ?
N11 C21 1.47(2) . ?
O21 C61 1.186(19) . ?
O11 C61 1.324(19) . ?
O11 C71 1.52(2) . ?
N12 C22 1.47(2) . ?
N12 C52 1.48(2) . ?
N12 C12 1.31(2) . ?
O12 C62 1.22(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C21 1.52(2) . ?
C31 C41 1.49(3) . ?
C61 C21 1.50(2) . ?
C22 H22 0.9800 . ?
C22 C62 1.50(3) . ?
C22 C32 1.51(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C41 1.49(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C42 1.49(3) . ?
C21 H21 0.9800 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C32 1.45(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C71 C101 1.58(3) . ?
C71 C91 1.48(3) . ?
C71 C81 1.48(3) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C92 C72 1.49(3) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C72 C82 1.47(3) . ?
C72 C102 1.49(3) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?

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
Br2 Au1 Br1 92.94(8) . . ?
S11 Au1 Br1 98.04(13) . . ?
S11 Au1 Br2 168.75(15) . . ?
S21 Au1 Br1 172.76(14) . . ?
S21 Au1 Br2 94.02(13) . . ?
S21 Au1 S11 75.10(16) . . ?
Br4 Au2 Br3 93.58(8) . . ?
S22 Au2 Br3 170.51(13) . . ?
S22 Au2 Br4 95.82(13) . . ?
S12 Au2 Br3 95.22(13) . . ?
S12 Au2 Br4 171.16(13) . . ?
S12 Au2 S22 75.40(17) . . ?
C11 S11 Au1 86.7(6) . . ?
C12 S22 Au2 85.8(6) . . ?
C11 S21 Au1 87.4(6) . . ?
C12 S12 Au2 86.2(6) . . ?
C62 O22 C72 122.6(18) . . ?
C11 N11 C51 123.1(14) . . ?
C11 N11 C21 126.8(14) . . ?
C21 N11 C51 109.9(14) . . ?
S21 C11 S11 110.8(10) . . ?
N11 C11 S11 124.0(13) . . ?
N11 C11 S21 125.2(13) . . ?
C61 O11 C71 123.8(14) . . ?
C22 N12 C52 111.4(14) . . ?
C12 N12 C22 124.7(15) . . ?
C12 N12 C52 123.9(16) . . ?
H31A C31 H31B 109.1 . . ?
C21 C31 H31A 111.2 . . ?
C21 C31 H31B 111.2 . . ?
C41 C31 H31A 111.2 . . ?
C41 C31 H31B 111.2 . . ?
C41 C31 C21 102.9(15) . . ?
O21 C61 O11 125.1(17) . . ?
O21 C61 C21 122.3(16) . . ?
O11 C61 C21 112.6(15) . . ?
N12 C22 H22 110.7 . . ?
N12 C22 C62 110.2(16) . . ?
N12 C22 C32 103.2(15) . . ?
C62 C22 H22 110.7 . . ?
C62 C22 C32 111.1(18) . . ?
C32 C22 H22 110.7 . . ?
N11 C51 H51A 111.0 . . ?
N11 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C41 C51 N11 103.7(15) . . ?
C41 C51 H51A 111.0 . . ?
C41 C51 H51B 111.0 . . ?
N12 C52 H52A 111.0 . . ?
N12 C52 H52B 111.0 . . ?
N12 C52 C42 103.8(17) . . ?
H52A C52 H52B 109.0 . . ?
C42 C52 H52A 111.0 . . ?
C42 C52 H52B 111.0 . . ?
N11 C21 C31 101.9(14) . . ?
N11 C21 C61 111.0(13) . . ?
N11 C21 H21 110.5 . . ?
C31 C21 H21 110.5 . . ?
C61 C21 C31 112.0(16) . . ?
C61 C21 H21 110.5 . . ?
S12 C12 S22 112.6(10) . . ?
N12 C12 S22 123.5(14) . . ?
N12 C12 S12 123.8(14) . . ?
C52 C42 H42A 109.9 . . ?
C52 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C32 C42 C52 109(2) . . ?
C32 C42 H42A 109.9 . . ?
C32 C42 H42B 109.9 . . ?
O22 C62 C22 109.8(19) . . ?
O12 C62 O22 126(2) . . ?
O12 C62 C22 124.0(19) . . ?
C31 C41 H41A 110.7 . . ?
C31 C41 H41B 110.7 . . ?
C51 C41 C31 105.0(17) . . ?
C51 C41 H41A 110.7 . . ?
C51 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
O11 C71 C101 105.4(15) . . ?
C91 C71 O11 102.7(17) . . ?
C91 C71 C101 109.0(19) . . ?
C91 C71 C81 116(2) . . ?
C81 C71 O11 108.9(17) . . ?
C81 C71 C101 114(2) . . ?
C71 C101 H10A 109.5 . . ?
C71 C101 H10B 109.5 . . ?
C71 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C22 C32 H32A 110.4 . . ?
C22 C32 H32B 110.4 . . ?
C42 C32 C22 106.8(18) . . ?
C42 C32 H32A 110.4 . . ?
C42 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
C71 C91 H91A 109.5 . . ?
C71 C91 H91B 109.5 . . ?
C71 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C92 C72 O22 103(2) . . ?
C92 C72 C102 110(2) . . ?
C82 C72 O22 109(2) . . ?
C82 C72 C92 113(2) . . ?
C82 C72 C102 113(3) . . ?
C102 C72 O22 109(2) . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C102 H10D 109.5 . . ?
C72 C102 H10E 109.5 . . ?
C72 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_au1014
_database_code_depnum_ccdc_archive 'CCDC 1845776'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universit? degli studi di Parma
Italy
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C7 H10 Au Br2 N O2 S2'
_chemical_formula_sum            'C7 H10 Au Br2 N O2 S2'
_chemical_formula_weight         561.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.197(2)
_cell_length_b                   14.315(3)
_cell_length_c                   26.370(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2716.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.001
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1609 before and 0.0831 after correction. The Ratio of minimum to maximum transmission is 0.2760. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31186
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.848
_diffrn_reflns_theta_min         1.544
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Breeze CCD'
_diffrn_measurement_method       'Theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4626
_reflns_number_total             5231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       Smart
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 1707 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+3.0367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C41(H41A,H41B), C31(H31A,H31B), C32(H32A,
 H32B), C42(H42A,H42B)
2.c Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au2 Au 0.72780(8) 0.52660(4) 0.35150(2) 0.04449(16) Uani 1 1 d . . . . .
Au1 Au 0.60038(9) 0.26195(4) 0.42767(2) 0.04812(17) Uani 1 1 d . . . . .
Br3 Br 0.4154(2) 0.59083(12) 0.36043(7) 0.0640(4) Uani 1 1 d . . . . .
Br2 Br 0.9157(3) 0.20530(12) 0.41442(7) 0.0654(5) Uani 1 1 d . . . . .
Br1 Br 0.4524(3) 0.12629(13) 0.38919(8) 0.0781(6) Uani 1 1 d . . . . .
Br4 Br 0.8813(3) 0.65749(12) 0.39350(7) 0.0699(5) Uani 1 1 d . . . . .
S12 S 0.6266(5) 0.3952(3) 0.30954(16) 0.0528(10) Uani 1 1 d . . . . .
S22 S 0.9967(5) 0.4414(3) 0.33582(15) 0.0514(10) Uani 1 1 d . . . . .
S21 S 0.6906(5) 0.4002(3) 0.46601(16) 0.0500(9) Uani 1 1 d . . . . .
S11 S 0.3235(6) 0.3368(3) 0.44640(16) 0.0555(10) Uani 1 1 d . . . . .
N11 N 0.3888(19) 0.5011(8) 0.4898(5) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.457(2) 0.4255(10) 0.4708(5) 0.044(3) Uani 1 1 d . . . . .
C51 C 0.182(2) 0.5174(14) 0.4935(7) 0.070(5) Uani 1 1 d . . . . .
H51A H 0.1239 0.5162 0.4603 0.083 Uiso 1 1 calc R . . . .
H51B H 0.1231 0.4710 0.5150 0.083 Uiso 1 1 calc R . . . .
N22 N 0.9097(17) 0.2802(8) 0.2879(4) 0.046(3) Uani 1 1 d . . . . .
O21 O 0.7065(19) 0.6363(9) 0.5644(5) 0.087(4) Uani 1 1 d . . . . .
O11 O 0.504(2) 0.5272(10) 0.5904(5) 0.092(4) Uani 1 1 d . . . . .
C52 C 0.780(2) 0.2100(12) 0.2674(7) 0.068(5) Uani 1 1 d . . . . .
H52A H 0.6935 0.1892 0.2932 0.082 Uiso 1 1 calc R . . . .
H52B H 0.7106 0.2349 0.2389 0.082 Uiso 1 1 calc R . . . .
C22 C 1.1020(19) 0.2466(11) 0.2877(6) 0.057(4) Uani 1 1 d . . . . .
H22 H 1.1594 0.2597 0.3207 0.068 Uiso 1 1 calc R . . . .
C21 C 0.500(3) 0.5847(11) 0.5050(7) 0.064(5) Uani 1 1 d . . . . .
H21 H 0.6023 0.5957 0.4812 0.077 Uiso 1 1 calc R . . . .
C61 C 0.571(2) 0.5753(11) 0.5589(8) 0.064(5) Uani 1 1 d . . . . .
C12 C 0.8538(19) 0.3590(10) 0.3073(5) 0.044(3) Uani 1 1 d . . . . .
C41 C 0.170(3) 0.6125(15) 0.5167(9) 0.091(7) Uani 1 1 d . . . . .
H41A H 0.1644 0.6085 0.5534 0.110 Uiso 1 1 calc R . . . .
H41B H 0.0620 0.6458 0.5045 0.110 Uiso 1 1 calc R . . . .
C31 C 0.349(3) 0.6611(12) 0.4998(6) 0.083(7) Uani 1 1 d . . . . .
H31A H 0.3766 0.7142 0.5214 0.100 Uiso 1 1 calc R . . . .
H31B H 0.3391 0.6824 0.4650 0.100 Uiso 1 1 calc R . . . .
O22 O 1.143(2) 0.3574(11) 0.2225(5) 0.089(4) Uani 1 1 d . . . . .
C71 C 0.770(3) 0.6440(14) 0.6160(8) 0.095(7) Uani 1 1 d . . . . .
H71A H 0.6671 0.6597 0.6375 0.143 Uiso 1 1 calc GR . . . .
H71B H 0.8629 0.6919 0.6182 0.143 Uiso 1 1 calc GR . . . .
H71C H 0.8221 0.5854 0.6266 0.143 Uiso 1 1 calc GR . . . .
C32 C 1.078(3) 0.1406(13) 0.2814(8) 0.087(6) Uani 1 1 d . . . . .
H32A H 1.1816 0.1134 0.2633 0.105 Uiso 1 1 calc R . . . .
H32B H 1.0650 0.1099 0.3140 0.105 Uiso 1 1 calc R . . . .
C62 C 1.220(2) 0.2867(17) 0.2464(7) 0.077(6) Uani 1 1 d . . . . .
C42 C 0.902(3) 0.1333(14) 0.2512(9) 0.091(7) Uani 1 1 d . . . . .
H42A H 0.9289 0.1385 0.2153 0.109 Uiso 1 1 calc R . . . .
H42B H 0.8424 0.0736 0.2573 0.109 Uiso 1 1 calc R . . . .
O12 O 1.3665(18) 0.2572(14) 0.2353(6) 0.116(6) Uani 1 1 d . . . . .
C72 C 1.259(4) 0.399(2) 0.1828(9) 0.133(10) Uani 1 1 d . . . . .
H72A H 1.3611 0.4317 0.1981 0.200 Uiso 1 1 calc GR . . . .
H72B H 1.1861 0.4418 0.1631 0.200 Uiso 1 1 calc GR . . . .
H72C H 1.3062 0.3505 0.1611 0.200 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au2 Br3 2.4408(18) . ?
Au2 Br4 2.4409(18) . ?
Au2 S12 2.301(4) . ?
Au2 S22 2.324(4) . ?
Au1 Br2 2.435(2) . ?
Au1 Br1 2.4362(18) . ?
Au1 S21 2.315(4) . ?
Au1 S11 2.316(4) . ?
S12 C12 1.716(15) . ?
S22 C12 1.736(15) . ?
S21 C11 1.725(15) . ?
S11 C11 1.718(15) . ?
N11 C11 1.289(18) . ?
N11 C51 1.51(2) . ?
N11 C21 1.49(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C41 1.49(3) . ?
N22 C52 1.474(18) . ?
N22 C22 1.465(18) . ?
N22 C12 1.302(18) . ?
O21 C61 1.319(19) . ?
O21 C71 1.44(2) . ?
O11 C61 1.18(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C42 1.47(2) . ?
C22 H22 0.9800 . ?
C22 C32 1.54(2) . ?
C22 C62 1.49(3) . ?
C21 H21 0.9800 . ?
C21 C61 1.52(2) . ?
C21 C31 1.55(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C31 1.53(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O22 C62 1.31(2) . ?
O22 C72 1.47(2) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C42 1.50(3) . ?
C62 O12 1.17(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
Br4 Au2 Br3 94.81(7) . . ?
S12 Au2 Br3 93.60(11) . . ?
S12 Au2 Br4 171.55(11) . . ?
S12 Au2 S22 75.46(14) . . ?
S22 Au2 Br3 169.05(11) . . ?
S22 Au2 Br4 96.14(11) . . ?
Br2 Au1 Br1 94.72(7) . . ?
S21 Au1 Br2 94.93(11) . . ?
S21 Au1 Br1 170.35(11) . . ?
S21 Au1 S11 75.70(14) . . ?
S11 Au1 Br2 170.62(11) . . ?
S11 Au1 Br1 94.66(11) . . ?
C12 S12 Au2 87.8(5) . . ?
C12 S22 Au2 86.6(5) . . ?
C11 S21 Au1 86.5(5) . . ?
C11 S11 Au1 86.6(5) . . ?
C11 N11 C51 122.0(14) . . ?
C11 N11 C21 125.0(14) . . ?
C21 N11 C51 112.7(13) . . ?
S11 C11 S21 111.2(8) . . ?
N11 C11 S21 125.2(12) . . ?
N11 C11 S11 123.6(12) . . ?
N11 C51 H51A 111.2 . . ?
N11 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C41 C51 N11 102.8(15) . . ?
C41 C51 H51A 111.2 . . ?
C41 C51 H51B 111.2 . . ?
C22 N22 C52 111.9(12) . . ?
C12 N22 C52 122.7(13) . . ?
C12 N22 C22 125.2(13) . . ?
C61 O21 C71 112.9(16) . . ?
N22 C52 H52A 111.0 . . ?
N22 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C42 C52 N22 103.8(14) . . ?
C42 C52 H52A 111.0 . . ?
C42 C52 H52B 111.0 . . ?
N22 C22 H22 109.5 . . ?
N22 C22 C32 102.5(13) . . ?
N22 C22 C62 114.4(14) . . ?
C32 C22 H22 109.5 . . ?
C62 C22 H22 109.5 . . ?
C62 C22 C32 111.4(16) . . ?
N11 C21 H21 111.1 . . ?
N11 C21 C61 111.1(13) . . ?
N11 C21 C31 99.7(14) . . ?
C61 C21 H21 111.1 . . ?
C61 C21 C31 112.5(14) . . ?
C31 C21 H21 111.1 . . ?
O21 C61 C21 107.1(16) . . ?
O11 C61 O21 127.6(18) . . ?
O11 C61 C21 125.1(16) . . ?
S12 C12 S22 110.1(9) . . ?
N22 C12 S12 124.7(11) . . ?
N22 C12 S22 125.2(11) . . ?
C51 C41 H41A 110.9 . . ?
C51 C41 H41B 110.9 . . ?
C51 C41 C31 104.5(16) . . ?
H41A C41 H41B 108.9 . . ?
C31 C41 H41A 110.9 . . ?
C31 C41 H41B 110.9 . . ?
C21 C31 H31A 111.0 . . ?
C21 C31 H31B 111.0 . . ?
C41 C31 C21 104.0(14) . . ?
C41 C31 H31A 111.0 . . ?
C41 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C62 O22 C72 114.5(18) . . ?
O21 C71 H71A 109.5 . . ?
O21 C71 H71B 109.5 . . ?
O21 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C22 C32 H32A 111.2 . . ?
C22 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C42 C32 C22 102.9(15) . . ?
C42 C32 H32A 111.2 . . ?
C42 C32 H32B 111.2 . . ?
O22 C62 C22 113.9(16) . . ?
O12 C62 C22 124(2) . . ?
O12 C62 O22 122(2) . . ?
C52 C42 C32 107.4(15) . . ?
C52 C42 H42A 110.2 . . ?
C52 C42 H42B 110.2 . . ?
C32 C42 H42A 110.2 . . ?
C32 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O22 C72 H72A 109.5 . . ?
O22 C72 H72B 109.5 . . ?
O22 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
