# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1968730'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H18 O3 S'
_chemical_formula_sum            'C13 H18 O3 S'
_chemical_formula_weight         254.33

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.030(3)
_cell_length_b                   10.614(4)
_cell_length_c                   13.284(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.839(5)
_cell_angle_gamma                90
_cell_volume                     1321.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4193
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.98

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19581
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3923
_reflns_number_gt                3072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0611P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3923
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.87542(3) 0.57530(3) 0.87778(2) 0.01909(10) Uani 1 1 d . . . . .
O1 O 0.65816(9) 0.55724(7) 0.33408(6) 0.01641(18) Uani 1 1 d . . . . .
O2 O 0.93976(9) 0.67137(8) 0.41723(6) 0.01968(19) Uani 1 1 d . . . . .
H2A H 0.9527(16) 0.6267(15) 0.3697(12) 0.030 Uiso 1 1 d . U . . .
O3 O 0.85077(9) 0.67023(8) 0.20972(6) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.52517(13) 0.50215(12) 0.32681(9) 0.0233(3) Uani 1 1 d . . . . .
H1A H 0.5254 0.4852 0.3994 0.035 Uiso 1 1 calc R U . . .
H1B H 0.5115 0.4230 0.2863 0.035 Uiso 1 1 calc R U . . .
H1C H 0.4474 0.5604 0.2897 0.035 Uiso 1 1 calc R U . . .
C2 C 0.68781(12) 0.67188(10) 0.39508(8) 0.0141(2) Uani 1 1 d . . . . .
H2 H 0.6012 0.7268 0.3700 0.017 Uiso 1 1 calc R U . . .
C3 C 0.80906(12) 0.73635(10) 0.36696(8) 0.0151(2) Uani 1 1 d . . . . .
C4 C 0.77101(12) 0.72808(11) 0.24405(8) 0.0170(2) Uani 1 1 d . . . . .
C5 C 0.64012(13) 0.79425(12) 0.17162(9) 0.0240(3) Uani 1 1 d . . . . .
H5A H 0.6567 0.8854 0.1759 0.036 Uiso 1 1 calc R U . . .
H5B H 0.5595 0.7747 0.1943 0.036 Uiso 1 1 calc R U . . .
H5C H 0.6184 0.7660 0.0973 0.036 Uiso 1 1 calc R U . . .
C6 C 0.82994(14) 0.87368(11) 0.40543(9) 0.0240(3) Uani 1 1 d . . . . .
H6A H 0.8635 0.8759 0.4843 0.036 Uiso 1 1 calc R U . . .
H6B H 0.7390 0.9188 0.3759 0.036 Uiso 1 1 calc R U . . .
H6C H 0.9007 0.9141 0.3807 0.036 Uiso 1 1 calc R U . . .
C7 C 0.72865(12) 0.64821(10) 0.51484(8) 0.0140(2) Uani 1 1 d . . . . .
C8 C 0.80412(12) 0.53940(10) 0.56251(8) 0.0153(2) Uani 1 1 d . . . . .
H8 H 0.8270 0.4782 0.5190 0.018 Uiso 1 1 calc R U . . .
C9 C 0.84553(12) 0.52049(10) 0.67267(8) 0.0151(2) Uani 1 1 d . . . . .
H9 H 0.8957 0.4460 0.7039 0.018 Uiso 1 1 calc R U . . .
C10 C 0.81402(12) 0.61045(10) 0.73879(8) 0.0146(2) Uani 1 1 d . . . . .
C11 C 0.73925(12) 0.71887(10) 0.69157(8) 0.0169(2) Uani 1 1 d . . . . .
H11 H 0.7174 0.7808 0.7350 0.020 Uiso 1 1 calc R U . . .
C12 C 0.69651(12) 0.73625(10) 0.58033(8) 0.0163(2) Uani 1 1 d . . . . .
H12 H 0.6444 0.8098 0.5487 0.020 Uiso 1 1 calc R U . . .
C13 C 0.80470(15) 0.70129(13) 0.93515(9) 0.0266(3) Uani 1 1 d . . . . .
H13A H 0.8451 0.7817 0.9237 0.040 Uiso 1 1 calc R U . . .
H13B H 0.8299 0.6868 1.0126 0.040 Uiso 1 1 calc R U . . .
H13C H 0.7006 0.7038 0.9003 0.040 Uiso 1 1 calc R U . . .


_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
S1 C10 1.7660(12) . ?
S1 C13 1.8047(14) . ?
O1 C1 1.4279(15) . ?
O1 C2 1.4333(13) . ?
O2 C3 1.4203(14) . ?
O2 H2A 0.835(15) . ?
O3 C4 1.2184(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.5159(15) . ?
C2 C3 1.5524(16) . ?
C2 H2 1.0000 . ?
C3 C6 1.5342(16) . ?
C3 C4 1.5414(15) . ?
C4 C5 1.4979(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.3906(15) . ?
C7 C8 1.4024(15) . ?
C8 C9 1.3864(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.4072(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.3948(16) . ?
C11 C12 1.3967(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C10 S1 C13 103.99(6) . . ?
C1 O1 C2 112.76(9) . . ?
C3 O2 H2A 106.6(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 112.14(8) . . ?
O1 C2 C3 105.12(8) . . ?
C7 C2 C3 112.54(9) . . ?
O1 C2 H2 109.0 . . ?
C7 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
O2 C3 C6 108.11(9) . . ?
O2 C3 C4 108.04(9) . . ?
C6 C3 C4 111.10(9) . . ?
O2 C3 C2 110.11(9) . . ?
C6 C3 C2 111.37(9) . . ?
C4 C3 C2 108.05(9) . . ?
O3 C4 C5 122.55(10) . . ?
O3 C4 C3 118.49(10) . . ?
C5 C4 C3 118.94(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.61(10) . . ?
C12 C7 C2 120.60(9) . . ?
C8 C7 C2 120.75(9) . . ?
C9 C8 C7 120.45(10) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.74(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.90(9) . . ?
C11 C10 S1 125.18(8) . . ?
C9 C10 S1 115.91(8) . . ?
C10 C11 C12 119.89(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.40(10) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_7e
_database_code_depnum_ccdc_archive 'CCDC 1968733'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 7e'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ga O6 S3, 0.59(C3 H6 O)'
_chemical_formula_sum            'C37.77 H42.54 Ga O6.59 S3'
_chemical_formula_weight         767.84

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'
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.603(4)
_cell_length_b                   25.521(7)
_cell_length_c                   20.434(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.830(4)
_cell_angle_gamma                90
_cell_volume                     7480(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5127
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             3207
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.949
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91300
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         26.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15896
_reflns_number_gt                9518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 The acetone molecules were treated as rigid fragments taken from a published crystal structure of acetone (Ref. Code: HIXHIF03).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0597P)²+13.0884P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15896
_refine_ls_number_parameters     918
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ga1 Ga 0.39754(4) 0.46961(2) 0.65167(3) 0.02708(14) Uani 1 1 d . . . . .
Ga2 Ga 0.17922(4) 0.31322(2) 0.32960(3) 0.03056(15) Uani 1 1 d . . . . .
S1 S 0.43137(14) 0.82235(6) 0.52762(10) 0.0683(6) Uani 1 1 d . . . . .
S2A S 0.83035(13) 0.21628(7) 0.80560(12) 0.0476(6) Uani 0.823(3) 1 d . . P A 1
S2B S 0.8775(7) 0.2668(5) 0.8894(7) 0.075(4) Uani 0.177(3) 1 d . . P A 2
S3 S 0.01804(16) 0.17511(8) 0.55167(11) 0.0809(7) Uani 1 1 d . . . . .
S4 S 0.56690(12) 0.46070(7) 0.06763(9) 0.0548(4) Uani 1 1 d . . . . .
S5 S 0.08472(12) -0.04724(6) 0.29885(11) 0.0615(5) Uani 1 1 d . . . . .
S6A S 0.11565(12) 0.66132(7) 0.43752(10) 0.0382(5) Uani 0.823(3) 1 d . . P A 1
S6B S 0.1011(8) 0.6453(4) 0.4992(6) 0.067(4) Uani 0.177(3) 1 d D . P A 2
O1 O 0.3798(2) 0.53455(12) 0.69631(16) 0.0295(8) Uani 1 1 d . . . . .
O2 O 0.4024(2) 0.50748(12) 0.57054(17) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.4014(2) 0.42996(13) 0.73448(17) 0.0319(8) Uani 1 1 d . . . . .
O4 O 0.5337(2) 0.47447(12) 0.67636(17) 0.0321(8) Uani 1 1 d . . . . .
O5 O 0.2638(2) 0.45961(12) 0.63240(17) 0.0313(8) Uani 1 1 d . . . . .
O6 O 0.4119(2) 0.40517(12) 0.60186(17) 0.0292(8) Uani 1 1 d . . . . .
O7 O 0.2730(2) 0.28558(13) 0.28253(18) 0.0342(8) Uani 1 1 d . . . . .
O8 O 0.1480(2) 0.36434(13) 0.25714(18) 0.0342(8) Uani 1 1 d . . . . .
O9 O 0.2163(2) 0.25879(13) 0.39536(18) 0.0365(9) Uani 1 1 d . . . . .
O10 O 0.0799(2) 0.26855(13) 0.28505(18) 0.0360(9) Uani 1 1 d . . . . .
O11 O 0.0848(2) 0.34658(13) 0.37200(18) 0.0338(8) Uani 1 1 d . . . . .
O12 O 0.2704(2) 0.35954(12) 0.38222(17) 0.0300(8) Uani 1 1 d . . . . .
C1 C 0.3824(4) 0.62406(19) 0.7253(3) 0.0346(12) Uani 1 1 d . . . . .
H1A H 0.3245 0.6437 0.7109 0.052 Uiso 1 1 calc R U . . .
H1B H 0.4358 0.6478 0.7285 0.052 Uiso 1 1 calc R U . . .
H1C H 0.3822 0.6083 0.7690 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3898(3) 0.58143(19) 0.6754(3) 0.0303(11) Uani 1 1 d . . . . .
C3 C 0.4063(3) 0.59504(18) 0.6122(3) 0.0278(11) Uani 1 1 d . . . . .
C4 C 0.4100(3) 0.55771(18) 0.5627(3) 0.0270(11) Uani 1 1 d . . . . .
C5 C 0.4188(3) 0.57314(19) 0.4935(2) 0.0304(11) Uani 1 1 d . . . . .
H5A H 0.4543 0.5463 0.4746 0.046 Uiso 1 1 calc R U . . .
H5B H 0.4512 0.6068 0.4947 0.046 Uiso 1 1 calc R U . . .
H5C H 0.3565 0.5763 0.4657 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4132(4) 0.65183(18) 0.5953(3) 0.0310(12) Uani 1 1 d . . . . .
C7 C 0.4972(4) 0.6776(2) 0.6014(3) 0.0358(12) Uani 1 1 d . . . . .
H7 H 0.5528 0.6595 0.6200 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5031(4) 0.7295(2) 0.5811(3) 0.0419(14) Uani 1 1 d . . . . .
H8 H 0.5621 0.7462 0.5856 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4223(5) 0.7566(2) 0.5543(3) 0.0458(15) Uani 1 1 d . . . . .
C10 C 0.3369(4) 0.7321(2) 0.5494(3) 0.0505(16) Uani 1 1 d . . . . .
H10 H 0.2812 0.7506 0.5322 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3327(4) 0.6803(2) 0.5698(3) 0.0405(13) Uani 1 1 d . . . . .
H11 H 0.2736 0.6638 0.5662 0.049 Uiso 1 1 calc R U . . .
C12A C 0.3814(14) 0.8156(6) 0.4391(7) 0.090(7) Uani 0.495(7) 1 d . . P B 1
H12A H 0.4227 0.7940 0.4175 0.135 Uiso 0.495(7) 1 calc R U P B 1
H12B H 0.3747 0.8503 0.4183 0.135 Uiso 0.495(7) 1 calc R U P B 1
H12C H 0.3202 0.7988 0.4340 0.135 Uiso 0.495(7) 1 calc R U P B 1
C12B C 0.3043(11) 0.8402(5) 0.4926(10) 0.092(6) Uani 0.505(7) 1 d . . P B 2
H12D H 0.2776 0.8144 0.4588 0.138 Uiso 0.505(7) 1 calc R U P B 2
H12E H 0.3015 0.8751 0.4724 0.138 Uiso 0.505(7) 1 calc R U P B 2
H12F H 0.2686 0.8401 0.5287 0.138 Uiso 0.505(7) 1 calc R U P B 2
C13 C 0.4372(4) 0.3548(2) 0.8015(3) 0.0474(15) Uani 1 1 d . . . . .
H13A H 0.4186 0.3717 0.8400 0.071 Uiso 1 1 calc R U . . .
H13B H 0.4897 0.3311 0.8167 0.071 Uiso 1 1 calc R U . . .
H13C H 0.3845 0.3347 0.7768 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4659(4) 0.3959(2) 0.7566(3) 0.0363(13) Uani 1 1 d . . . . .
C15 C 0.5552(4) 0.3965(2) 0.7413(3) 0.0430(14) Uani 1 1 d . . . . .
C16 C 0.5854(4) 0.4385(2) 0.7046(3) 0.0354(12) Uani 1 1 d . . . . .
C17 C 0.6864(4) 0.4426(2) 0.6994(3) 0.0436(14) Uani 1 1 d . . . . .
H17A H 0.6966 0.4753 0.6765 0.065 Uiso 1 1 calc R U . . .
H17B H 0.7034 0.4127 0.6741 0.065 Uiso 1 1 calc R U . . .
H17C H 0.7250 0.4426 0.7441 0.065 Uiso 1 1 calc R U . . .
C18A C 0.6207(4) 0.3505(2) 0.7594(3) 0.0334(15) Uani 0.823(3) 1 d . . P A 1
C19A C 0.6150(4) 0.3051(2) 0.7220(3) 0.0344(15) Uani 0.823(3) 1 d . . P A 1
H19A H 0.5661 0.3014 0.6844 0.041 Uiso 0.823(3) 1 calc R U P A 1
C20A C 0.6784(5) 0.2650(2) 0.7378(4) 0.0388(16) Uani 0.823(3) 1 d . . P A 1
H20A H 0.6729 0.2344 0.7108 0.047 Uiso 0.823(3) 1 calc R U P A 1
C21A C 0.7496(4) 0.2688(2) 0.7922(4) 0.0369(16) Uani 0.823(3) 1 d . . P A 1
C22A C 0.7562(5) 0.3132(3) 0.8314(4) 0.050(2) Uani 0.823(3) 1 d . . P A 1
H22A H 0.8050 0.3165 0.8691 0.060 Uiso 0.823(3) 1 calc R U P A 1
C23A C 0.6908(5) 0.3534(3) 0.8152(4) 0.0446(18) Uani 0.823(3) 1 d . . P A 1
H23A H 0.6945 0.3834 0.8432 0.053 Uiso 0.823(3) 1 calc R U P A 1
C24A C 0.9093(5) 0.2360(3) 0.8792(4) 0.049(2) Uani 0.823(3) 1 d . . P A 1
H24A H 0.9341 0.2708 0.8725 0.073 Uiso 0.823(3) 1 calc R U P A 1
H24B H 0.9608 0.2108 0.8888 0.073 Uiso 0.823(3) 1 calc R U P A 1
H24C H 0.8763 0.2370 0.9168 0.073 Uiso 0.823(3) 1 calc R U P A 1
C18B C 0.6346(14) 0.3713(8) 0.7934(11) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
C19B C 0.6313(14) 0.3183(9) 0.7776(10) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H19B H 0.5803 0.3047 0.7465 0.054 Uiso 0.177(3) 1 calc R U P A 2
C20B C 0.7025(17) 0.2851(7) 0.8075(12) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H20B H 0.7003 0.2489 0.7967 0.054 Uiso 0.177(3) 1 calc R U P A 2
C21B C 0.7772(15) 0.3050(8) 0.8531(12) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
C22B C 0.7805(13) 0.3581(9) 0.8688(10) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H22B H 0.8316 0.3717 0.9000 0.054 Uiso 0.177(3) 1 calc R U P A 2
C23B C 0.7093(15) 0.3912(6) 0.8390(11) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H23B H 0.7116 0.4275 0.8497 0.054 Uiso 0.177(3) 1 calc R U P A 2
C24B C 0.871(4) 0.211(2) 0.842(3) 0.080(15) Uiso 0.177(3) 1 d . . P A 2
H24D H 0.8093 0.1952 0.8384 0.119 Uiso 0.177(3) 1 calc R U P A 2
H24E H 0.9188 0.1860 0.8631 0.119 Uiso 0.177(3) 1 calc R U P A 2
H24F H 0.8821 0.2198 0.7974 0.119 Uiso 0.177(3) 1 calc R U P A 2
C25 C 0.1177(3) 0.4188(2) 0.6170(3) 0.0386(13) Uani 1 1 d . . . . .
H25A H 0.1000 0.4552 0.6231 0.058 Uiso 1 1 calc R U . . .
H25B H 0.1011 0.3971 0.6525 0.058 Uiso 1 1 calc R U . . .
H25C H 0.0846 0.4060 0.5737 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2210(3) 0.41567(19) 0.6193(2) 0.0283(11) Uani 1 1 d . . . . .
C27 C 0.2623(3) 0.36882(19) 0.6042(3) 0.0310(12) Uani 1 1 d . . . . .
C28 C 0.3542(3) 0.36701(19) 0.5922(3) 0.0300(11) Uani 1 1 d . . . . .
C29 C 0.3889(4) 0.31862(19) 0.5624(3) 0.0385(13) Uani 1 1 d . . . . .
H29A H 0.3601 0.3163 0.5152 0.058 Uiso 1 1 calc R U . . .
H29B H 0.3723 0.2876 0.5859 0.058 Uiso 1 1 calc R U . . .
H29C H 0.4568 0.3205 0.5669 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2033(3) 0.32020(19) 0.5927(3) 0.0323(12) Uani 1 1 d . . . . .
C31 C 0.1631(4) 0.3048(2) 0.5291(3) 0.0401(13) Uani 1 1 d . . . . .
H31 H 0.1750 0.3248 0.4923 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1064(4) 0.2613(2) 0.5170(3) 0.0475(15) Uani 1 1 d . . . . .
H32 H 0.0784 0.2524 0.4726 0.057 Uiso 1 1 calc R U . . .
C33 C 0.0901(4) 0.2305(2) 0.5696(3) 0.0464(15) Uani 1 1 d . . . . .
C34 C 0.1317(4) 0.2447(2) 0.6344(3) 0.0407(14) Uani 1 1 d . . . . .
H34 H 0.1218 0.2240 0.6711 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1878(3) 0.28936(19) 0.6452(3) 0.0335(12) Uani 1 1 d . . . . .
H35 H 0.2158 0.2987 0.6894 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0384(5) 0.1719(3) 0.6220(4) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.0058 0.1591 0.6608 0.108 Uiso 1 1 calc R U . . .
H36B H -0.0916 0.1478 0.6122 0.108 Uiso 1 1 calc R U . . .
H36C H -0.0604 0.2068 0.6314 0.108 Uiso 1 1 calc R U . . .
C37 C 0.4017(4) 0.2826(2) 0.2294(3) 0.0400(13) Uani 1 1 d . . . . .
H37A H 0.4402 0.2706 0.2713 0.060 Uiso 1 1 calc R U . . .
H37B H 0.4381 0.3062 0.2065 0.060 Uiso 1 1 calc R U . . .
H37C H 0.3814 0.2522 0.2010 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3174(4) 0.3112(2) 0.2441(3) 0.0345(12) Uani 1 1 d . . . . .
C39 C 0.2907(4) 0.36047(19) 0.2167(3) 0.0338(12) Uani 1 1 d . . . . .
C40 C 0.2043(4) 0.3832(2) 0.2217(3) 0.0353(12) Uani 1 1 d . . . . .
C41 C 0.1690(4) 0.4312(2) 0.1839(3) 0.0480(15) Uani 1 1 d . . . . .
H41A H 0.1108 0.4424 0.1970 0.072 Uiso 1 1 calc R U . . .
H41B H 0.1573 0.4236 0.1361 0.072 Uiso 1 1 calc R U . . .
H41C H 0.2155 0.4591 0.1938 0.072 Uiso 1 1 calc R U . . .
C42 C 0.3518(3) 0.3884(2) 0.1768(3) 0.0330(12) Uani 1 1 d . . . . .
C43 C 0.3633(4) 0.3710(2) 0.1144(3) 0.0433(14) Uani 1 1 d . . . . .
H43 H 0.3269 0.3424 0.0942 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4264(4) 0.3944(2) 0.0813(3) 0.0466(15) Uani 1 1 d . . . . .
H44 H 0.4339 0.3813 0.0391 0.056 Uiso 1 1 calc R U . . .
C45 C 0.4793(4) 0.4372(2) 0.1090(3) 0.0418(14) Uani 1 1 d . . . . .
C46 C 0.4632(4) 0.4575(2) 0.1696(3) 0.0368(13) Uani 1 1 d . . . . .
H46 H 0.4947 0.4883 0.1877 0.044 Uiso 1 1 calc R U . . .
C47 C 0.4017(4) 0.4327(2) 0.2028(3) 0.0362(12) Uani 1 1 d . . . . .
H47 H 0.3931 0.4461 0.2445 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5854(5) 0.5267(2) 0.0986(3) 0.0580(18) Uani 1 1 d . . . . .
H48A H 0.5254 0.5450 0.0934 0.087 Uiso 1 1 calc R U . . .
H48B H 0.6263 0.5453 0.0735 0.087 Uiso 1 1 calc R U . . .
H48C H 0.6146 0.5258 0.1459 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2568(4) 0.1756(2) 0.4400(3) 0.0466(15) Uani 1 1 d . . . . .
H49A H 0.3027 0.1558 0.4206 0.070 Uiso 1 1 calc R U . . .
H49B H 0.2153 0.1512 0.4573 0.070 Uiso 1 1 calc R U . . .
H49C H 0.2892 0.1976 0.4765 0.070 Uiso 1 1 calc R U . . .
C50 C 0.2006(4) 0.2097(2) 0.3875(3) 0.0367(13) Uani 1 1 d . . . . .
C51 C 0.1338(4) 0.1877(2) 0.3362(3) 0.0361(12) Uani 1 1 d . . . . .
C52 C 0.0745(4) 0.2185(2) 0.2898(3) 0.0386(13) Uani 1 1 d . . . . .
C53 C -0.0032(4) 0.1943(2) 0.2412(3) 0.0466(15) Uani 1 1 d . . . . .
H53A H -0.0415 0.2220 0.2165 0.070 Uiso 1 1 calc R U . . .
H53B H -0.0418 0.1730 0.2653 0.070 Uiso 1 1 calc R U . . .
H53C H 0.0227 0.1722 0.2100 0.070 Uiso 1 1 calc R U . . .
C54 C 0.1259(4) 0.1292(2) 0.3308(3) 0.0388(13) Uani 1 1 d . . . . .
C55 C 0.0540(4) 0.1015(2) 0.3516(3) 0.0541(18) Uani 1 1 d . . . . .
H55 H 0.0109 0.1197 0.3729 0.065 Uiso 1 1 calc R U . . .
C56 C 0.0443(4) 0.0479(2) 0.3419(4) 0.0543(18) Uani 1 1 d . . . . .
H56 H -0.0054 0.0300 0.3563 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1059(4) 0.0205(2) 0.3116(3) 0.0454(15) Uani 1 1 d . . . . .
C58 C 0.1783(4) 0.0467(2) 0.2898(3) 0.0398(13) Uani 1 1 d . . . . .
H58 H 0.2211 0.0282 0.2685 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1864(4) 0.1005(2) 0.3001(3) 0.0382(13) Uani 1 1 d . . . . .
H59 H 0.2358 0.1184 0.2854 0.046 Uiso 1 1 calc R U . . .
C60 C 0.1881(5) -0.0701(2) 0.2754(4) 0.070(2) Uani 1 1 d . . . . .
H60A H 0.1941 -0.0545 0.2325 0.104 Uiso 1 1 calc R U . . .
H60B H 0.1857 -0.1083 0.2712 0.104 Uiso 1 1 calc R U . . .
H60C H 0.2419 -0.0600 0.3094 0.104 Uiso 1 1 calc R U . . .
C61 C -0.0069(4) 0.4164(2) 0.3978(4) 0.0528(17) Uani 1 1 d . . . . .
H61A H -0.0388 0.4329 0.3564 0.079 Uiso 1 1 calc R U . . .
H61B H 0.0030 0.4424 0.4336 0.079 Uiso 1 1 calc R U . . .
H61C H -0.0453 0.3877 0.4096 0.079 Uiso 1 1 calc R U . . .
C62 C 0.0856(3) 0.3951(2) 0.3880(3) 0.0347(12) Uani 1 1 d . . . . .
C63 C 0.1660(3) 0.42732(18) 0.3982(3) 0.0293(11) Uani 1 1 d . . . . .
C64 C 0.2543(3) 0.40670(19) 0.3990(2) 0.0283(11) Uani 1 1 d . . . . .
C65 C 0.3405(3) 0.43903(19) 0.4206(3) 0.0336(12) Uani 1 1 d . . . . .
H65A H 0.3742 0.4263 0.4637 0.050 Uiso 1 1 calc R U . . .
H65B H 0.3230 0.4758 0.4248 0.050 Uiso 1 1 calc R U . . .
H65C H 0.3807 0.4361 0.3874 0.050 Uiso 1 1 calc R U . . .
C66A C 0.1528(7) 0.4846(3) 0.4105(5) 0.0275(15) Uani 0.823(3) 1 d . . P A 1
C67A C 0.1764(6) 0.5080(2) 0.4727(4) 0.0295(15) Uani 0.823(3) 1 d . . P A 1
H67A H 0.1998 0.4871 0.5105 0.035 Uiso 0.823(3) 1 calc R U P A 1
C68A C 0.1664(4) 0.5607(2) 0.4804(3) 0.0303(14) Uani 0.823(3) 1 d . . P A 1
H68A H 0.1841 0.5758 0.5234 0.036 Uiso 0.823(3) 1 calc R U P A 1
C69A C 0.1307(4) 0.5928(2) 0.4265(3) 0.0281(14) Uani 0.823(3) 1 d . . P A 1
C70A C 0.1042(4) 0.5706(2) 0.3641(3) 0.0307(15) Uani 0.823(3) 1 d . . P A 1
H70A H 0.0783 0.5915 0.3268 0.037 Uiso 0.823(3) 1 calc R U P A 1
C71A C 0.1164(6) 0.5161(3) 0.3568(4) 0.0324(16) Uani 0.823(3) 1 d . . P A 1
H71A H 0.0991 0.5008 0.3139 0.039 Uiso 0.823(3) 1 calc R U P A 1
C72A C 0.2021(5) 0.6863(3) 0.3935(4) 0.0466(18) Uani 0.823(3) 1 d . . P A 1
H72A H 0.2642 0.6756 0.4166 0.070 Uiso 0.823(3) 1 calc R U P A 1
H72B H 0.1986 0.7246 0.3919 0.070 Uiso 0.823(3) 1 calc R U P A 1
H72C H 0.1906 0.6723 0.3481 0.070 Uiso 0.823(3) 1 calc R U P A 1
C66B C 0.157(4) 0.4864(10) 0.4125(19) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
C67B C 0.180(3) 0.4950(8) 0.4808(18) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H67B H 0.2040 0.4672 0.5098 0.054 Uiso 0.177(3) 1 calc R U P A 2
C68B C 0.167(2) 0.5444(8) 0.5065(12) 0.045(3) Uiso 0.177(3) 1 d DG U P A 2
H68B H 0.1828 0.5503 0.5532 0.054 Uiso 0.177(3) 1 calc R U P A 2
C69B C 0.131(2) 0.5850(7) 0.4640(10) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
C70B C 0.108(2) 0.5763(10) 0.3957(10) 0.045(3) Uiso 0.177(3) 1 d DG U P A 2
H70B H 0.0840 0.6041 0.3667 0.054 Uiso 0.177(3) 1 calc R U P A 2
C71B C 0.121(3) 0.5270(12) 0.3700(14) 0.045(3) Uiso 0.177(3) 1 d G U P A 2
H71B H 0.1052 0.5211 0.3233 0.054 Uiso 0.177(3) 1 calc R U P A 2
C72B C 0.081(4) 0.687(2) 0.431(2) 0.084(15) Uiso 0.177(3) 1 d . . P A 2
H72D H 0.1317 0.6840 0.4060 0.127 Uiso 0.177(3) 1 calc R U P A 2
H72E H 0.0775 0.7234 0.4463 0.127 Uiso 0.177(3) 1 calc R U P A 2
H72F H 0.0217 0.6779 0.4019 0.127 Uiso 0.177(3) 1 calc R U P A 2
O13A O 0.1357(10) 0.9625(5) 0.5731(7) 0.119(2) Uiso 0.495(7) 1 d G U P B 1
C73A C 0.2129(14) 1.0161(5) 0.5061(10) 0.119(2) Uiso 0.495(7) 1 d G U P B 1
H73A H 0.1832 1.0459 0.5217 0.179 Uiso 0.495(7) 1 d G U P B 1
H73B H 0.2011 1.0155 0.4583 0.179 Uiso 0.495(7) 1 d G U P B 1
H73C H 0.2787 1.0176 0.5227 0.179 Uiso 0.495(7) 1 d G U P B 1
C74A C 0.1803(7) 0.9647(4) 0.5282(5) 0.119(2) Uiso 0.495(7) 1 d G U P B 1
C75A C 0.2050(13) 0.9166(6) 0.4939(8) 0.119(2) Uiso 0.495(7) 1 d G U P B 1
H75A H 0.1840 0.8851 0.5120 0.179 Uiso 0.495(7) 1 d G U P B 1
H75B H 0.2717 0.9159 0.4985 0.179 Uiso 0.495(7) 1 d G U P B 1
H75C H 0.1776 0.9194 0.4475 0.179 Uiso 0.495(7) 1 d G U P B 1
O13B O 0.1711(9) 0.9440(6) 0.5979(6) 0.119(2) Uiso 0.505(7) 1 d G U P B 2
C73B C 0.2354(10) 0.9983(7) 0.5243(9) 0.119(2) Uiso 0.505(7) 1 d G U P B 2
H73D H 0.2865 1.0054 0.5600 0.179 Uiso 0.505(7) 1 d G U P B 2
H73E H 0.2081 1.0304 0.5057 0.179 Uiso 0.505(7) 1 d G U P B 2
H73F H 0.2569 0.9784 0.4903 0.179 Uiso 0.505(7) 1 d G U P B 2
C74B C 0.1588(7) 0.9671(4) 0.5446(6) 0.119(2) Uiso 0.505(7) 1 d G U P B 2
C75B C 0.0678(9) 0.9649(7) 0.4971(7) 0.119(2) Uiso 0.505(7) 1 d G U P B 2
H75D H 0.0230 0.9430 0.5128 0.179 Uiso 0.505(7) 1 d G U P B 2
H75E H 0.0798 0.9516 0.4556 0.179 Uiso 0.505(7) 1 d G U P B 2
H75F H 0.0440 0.9999 0.4906 0.179 Uiso 0.505(7) 1 d G U P B 2
O14 O 0.229(2) 0.7596(13) 0.3431(18) 0.119(2) Uiso 0.177(3) 1 d G U P A 2
C76 C 0.390(2) 0.7778(17) 0.364(3) 0.119(2) Uiso 0.177(3) 1 d G U P A 2
H76A H 0.3762 0.8113 0.3435 0.179 Uiso 0.177(3) 1 d G U P A 2
H76B H 0.4350 0.7597 0.3436 0.179 Uiso 0.177(3) 1 d G U P A 2
H76C H 0.4145 0.7823 0.4107 0.179 Uiso 0.177(3) 1 d G U P A 2
C77 C 0.308(2) 0.7425(11) 0.3591(13) 0.119(2) Uiso 0.177(3) 1 d G U P A 2
C78 C 0.326(3) 0.6859(12) 0.375(3) 0.119(2) Uiso 0.177(3) 1 d G U P A 2
H78A H 0.2694 0.6660 0.3725 0.179 Uiso 0.177(3) 1 d G U P A 2
H78B H 0.3621 0.6839 0.4193 0.179 Uiso 0.177(3) 1 d G U P A 2
H78C H 0.3616 0.6720 0.3441 0.179 Uiso 0.177(3) 1 d G U P A 2


_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
Ga1 O2 1.932(3) . ?
Ga1 O1 1.932(3) . ?
Ga1 O5 1.935(3) . ?
Ga1 O4 1.961(3) . ?
Ga1 O3 1.964(3) . ?
Ga1 O6 1.966(3) . ?
Ga2 O10 1.933(3) . ?
Ga2 O9 1.938(4) . ?
Ga2 O12 1.946(3) . ?
Ga2 O7 1.948(3) . ?
Ga2 O11 1.956(3) . ?
Ga2 O8 1.962(4) . ?
S1 C9 1.778(5) . ?
S1 C12A 1.827(14) . ?
S1 C12B 1.914(16) . ?
S2A C21A 1.772(6) . ?
S2A C24A 1.787(8) . ?
S2B C24B 1.72(5) . ?
S2B C21B 1.800(19) . ?
S3 C33 1.759(6) . ?
S3 C36 1.788(8) . ?
S4 C45 1.766(6) . ?
S4 C48 1.803(6) . ?
S5 C60 1.767(6) . ?
S5 C57 1.767(5) . ?
S6A C69A 1.781(6) . ?
S6A C72A 1.799(7) . ?
S6B C72B 1.74(5) . ?
S6B C69B 1.788(14) . ?
O1 C2 1.288(6) . ?
O2 C4 1.299(5) . ?
O3 C14 1.299(6) . ?
O4 C16 1.258(6) . ?
O5 C26 1.287(6) . ?
O6 C28 1.279(6) . ?
O7 C38 1.287(6) . ?
O8 C40 1.287(6) . ?
O9 C50 1.278(6) . ?
O10 C52 1.284(6) . ?
O11 C62 1.281(6) . ?
O12 C64 1.285(6) . ?
C1 C2 1.509(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.402(7) . ?
C3 C4 1.397(7) . ?
C3 C6 1.497(6) . ?
C4 C5 1.497(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.376(7) . ?
C6 C11 1.397(7) . ?
C7 C8 1.394(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(8) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.504(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.396(7) . ?
C15 C16 1.425(7) . ?
C15 C18A 1.515(8) . ?
C15 C18B 1.558(17) . ?
C16 C17 1.502(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18A C19A 1.384(9) . ?
C18A C23A 1.384(9) . ?
C19A C20A 1.376(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.375(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.382(10) . ?
C22A C23A 1.398(9) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C26 1.503(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.399(7) . ?
C27 C28 1.409(7) . ?
C27 C30 1.504(7) . ?
C28 C29 1.506(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.379(7) . ?
C30 C35 1.384(7) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(8) . ?
C34 C35 1.397(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.508(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.402(7) . ?
C39 C40 1.410(7) . ?
C39 C42 1.496(7) . ?
C40 C41 1.487(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.391(7) . ?
C42 C47 1.394(7) . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(7) . ?
C46 C47 1.377(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.501(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.408(7) . ?
C51 C52 1.400(8) . ?
C51 C54 1.499(7) . ?
C52 C53 1.494(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.385(7) . ?
C54 C55 1.397(7) . ?
C55 C56 1.384(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(7) . ?
C58 C59 1.391(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.503(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.416(7) . ?
C63 C64 1.390(7) . ?
C63 C66A 1.500(7) . ?
C63 C66B 1.546(18) . ?
C64 C65 1.501(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66A C71A 1.384(9) . ?
C66A C67A 1.389(9) . ?
C67A C68A 1.365(8) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.393(9) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.382(9) . ?
C70A C71A 1.412(8) . ?
C70A H70A 0.9500 . ?
C71A H71A 0.9500 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C66B C67B 1.3900 . ?
C66B C71B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C70B C71B 1.3900 . ?
C70B H70B 0.9500 . ?
C71B H71B 0.9500 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
O13A C74A 1.2213 . ?
C73A C74A 1.4929 . ?
C73A H73A 0.9582 . ?
C73A H73B 0.9598 . ?
C73A H73C 0.9584 . ?
C74A C75A 1.4921 . ?
C75A H75A 0.9603 . ?
C75A H75B 0.9604 . ?
C75A H75C 0.9601 . ?
O13B C74B 1.2213 . ?
C73B C74B 1.4930 . ?
C73B H73D 0.9582 . ?
C73B H73E 0.9598 . ?
C73B H73F 0.9583 . ?
C74B C75B 1.4921 . ?
C75B H75D 0.9603 . ?
C75B H75E 0.9604 . ?
C75B H75F 0.9601 . ?
O14 C77 1.2213 . ?
C76 C77 1.4930 . ?
C76 H76A 0.9582 . ?
C76 H76B 0.9599 . ?
C76 H76C 0.9584 . ?
C77 C78 1.4920 . ?
C78 H78A 0.9604 . ?
C78 H78B 0.9604 . ?
C78 H78C 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
O2 Ga1 O1 90.33(14) . . ?
O2 Ga1 O5 95.15(14) . . ?
O1 Ga1 O5 89.41(14) . . ?
O2 Ga1 O4 89.43(14) . . ?
O1 Ga1 O4 92.50(14) . . ?
O5 Ga1 O4 175.03(14) . . ?
O2 Ga1 O3 176.19(14) . . ?
O1 Ga1 O3 91.14(14) . . ?
O5 Ga1 O3 88.38(14) . . ?
O4 Ga1 O3 86.99(14) . . ?
O2 Ga1 O6 87.10(13) . . ?
O1 Ga1 O6 176.97(14) . . ?
O5 Ga1 O6 89.21(13) . . ?
O4 Ga1 O6 89.10(13) . . ?
O3 Ga1 O6 91.52(14) . . ?
O10 Ga2 O9 89.49(15) . . ?
O10 Ga2 O12 173.37(15) . . ?
O9 Ga2 O12 88.80(14) . . ?
O10 Ga2 O7 95.10(15) . . ?
O9 Ga2 O7 87.24(15) . . ?
O12 Ga2 O7 91.22(14) . . ?
O10 Ga2 O11 86.34(15) . . ?
O9 Ga2 O11 97.67(15) . . ?
O12 Ga2 O11 87.54(14) . . ?
O7 Ga2 O11 174.91(15) . . ?
O10 Ga2 O8 89.39(15) . . ?
O9 Ga2 O8 174.33(15) . . ?
O12 Ga2 O8 92.92(14) . . ?
O7 Ga2 O8 87.33(14) . . ?
O11 Ga2 O8 87.80(14) . . ?
C9 S1 C12A 100.1(5) . . ?
C9 S1 C12B 102.5(5) . . ?
C21A S2A C24A 102.9(4) . . ?
C24B S2B C21B 105(2) . . ?
C33 S3 C36 102.6(3) . . ?
C45 S4 C48 102.9(3) . . ?
C60 S5 C57 103.2(3) . . ?
C69A S6A C72A 99.8(3) . . ?
C72B S6B C69B 103(2) . . ?
C2 O1 Ga1 127.4(3) . . ?
C4 O2 Ga1 128.1(3) . . ?
C14 O3 Ga1 123.1(3) . . ?
C16 O4 Ga1 124.3(3) . . ?
C26 O5 Ga1 126.1(3) . . ?
C28 O6 Ga1 125.8(3) . . ?
C38 O7 Ga2 126.8(3) . . ?
C40 O8 Ga2 126.2(3) . . ?
C50 O9 Ga2 126.5(4) . . ?
C52 O10 Ga2 127.0(3) . . ?
C62 O11 Ga2 124.1(3) . . ?
C64 O12 Ga2 125.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.8(5) . . ?
O1 C2 C1 114.8(4) . . ?
C3 C2 C1 119.4(4) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 C6 118.7(4) . . ?
C2 C3 C6 118.9(4) . . ?
O2 C4 C3 124.6(4) . . ?
O2 C4 C5 113.6(4) . . ?
C3 C4 C5 121.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 117.3(5) . . ?
C7 C6 C3 122.7(5) . . ?
C11 C6 C3 120.0(5) . . ?
C6 C7 C8 122.1(5) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 S1 121.5(5) . . ?
C8 C9 S1 119.0(5) . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
S1 C12A H12A 109.5 . . ?
S1 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
S1 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
S1 C12B H12D 109.5 . . ?
S1 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
S1 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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 . . ?
O3 C14 C15 124.2(5) . . ?
O3 C14 C13 114.3(4) . . ?
C15 C14 C13 121.5(5) . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 C18A 120.7(5) . . ?
C16 C15 C18A 117.8(5) . . ?
C14 C15 C18B 116.7(10) . . ?
C16 C15 C18B 113.9(10) . . ?
O4 C16 C15 124.9(5) . . ?
O4 C16 C17 115.4(5) . . ?
C15 C16 C17 119.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19A C18A C23A 117.3(6) . . ?
C19A C18A C15 123.1(6) . . ?
C23A C18A C15 119.6(6) . . ?
C20A C19A C18A 121.7(6) . . ?
C20A C19A H19A 119.1 . . ?
C18A C19A H19A 119.1 . . ?
C21A C20A C19A 120.7(6) . . ?
C21A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C20A C21A C22A 119.1(6) . . ?
C20A C21A S2A 116.9(5) . . ?
C22A C21A S2A 124.0(6) . . ?
C21A C22A C23A 119.7(7) . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A H22A 120.2 . . ?
C18A C23A C22A 121.4(7) . . ?
C18A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
S2A C24A H24A 109.5 . . ?
S2A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
S2A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C15 104.7(14) . . ?
C23B C18B C15 134.2(15) . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B S2B 123.6(14) . . ?
C22B C21B S2B 116.2(14) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
S2B C24B H24D 109.5 . . ?
S2B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
S2B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 125.3(4) . . ?
O5 C26 C25 113.9(4) . . ?
C27 C26 C25 120.6(4) . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 C30 118.8(4) . . ?
C28 C27 C30 118.8(4) . . ?
O6 C28 C27 124.7(4) . . ?
O6 C28 C29 115.1(4) . . ?
C27 C28 C29 120.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.8(5) . . ?
C31 C30 C27 120.8(5) . . ?
C35 C30 C27 121.4(5) . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 118.7(5) . . ?
C32 C33 S3 118.5(5) . . ?
C34 C33 S3 122.8(4) . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C30 C35 C34 121.2(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C38 C39 124.4(5) . . ?
O7 C38 C37 113.5(5) . . ?
C39 C38 C37 122.1(5) . . ?
C38 C39 C40 121.7(5) . . ?
C38 C39 C42 119.7(5) . . ?
C40 C39 C42 118.4(5) . . ?
O8 C40 C39 124.2(5) . . ?
O8 C40 C41 113.8(5) . . ?
C39 C40 C41 122.0(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.6(5) . . ?
C43 C42 C39 122.3(5) . . ?
C47 C42 C39 120.1(5) . . ?
C44 C43 C42 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 118.5(5) . . ?
C44 C45 S4 117.9(4) . . ?
C46 C45 S4 123.6(4) . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 121.9(5) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
S4 C48 H48A 109.5 . . ?
S4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 124.7(5) . . ?
O9 C50 C49 114.6(5) . . ?
C51 C50 C49 120.7(5) . . ?
C52 C51 C50 122.2(5) . . ?
C52 C51 C54 118.7(5) . . ?
C50 C51 C54 119.1(5) . . ?
O10 C52 C51 124.9(5) . . ?
O10 C52 C53 114.2(5) . . ?
C51 C52 C53 120.9(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 116.8(5) . . ?
C59 C54 C51 120.9(5) . . ?
C55 C54 C51 122.2(5) . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 120.6(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.0(5) . . ?
C56 C57 S5 116.9(4) . . ?
C58 C57 S5 123.0(4) . . ?
C59 C58 C57 118.2(5) . . ?
C59 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
C54 C59 C58 123.2(5) . . ?
C54 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
S5 C60 H60A 109.5 . . ?
S5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 C62 C63 124.5(5) . . ?
O11 C62 C61 114.7(4) . . ?
C63 C62 C61 120.8(5) . . ?
C64 C63 C62 121.6(4) . . ?
C64 C63 C66A 120.9(6) . . ?
C62 C63 C66A 117.4(6) . . ?
C64 C63 C66B 119(2) . . ?
C62 C63 C66B 120(2) . . ?
O12 C64 C63 124.5(4) . . ?
O12 C64 C65 114.1(4) . . ?
C63 C64 C65 121.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71A C66A C67A 117.8(6) . . ?
C71A C66A C63 118.4(7) . . ?
C67A C66A C63 123.8(7) . . ?
C68A C67A C66A 121.2(6) . . ?
C68A C67A H67A 119.4 . . ?
C66A C67A H67A 119.4 . . ?
C67A C68A C69A 121.3(6) . . ?
C67A C68A H68A 119.3 . . ?
C69A C68A H68A 119.3 . . ?
C70A C69A C68A 119.1(6) . . ?
C70A C69A S6A 120.0(5) . . ?
C68A C69A S6A 120.9(5) . . ?
C69A C70A C71A 118.9(6) . . ?
C69A C70A H70A 120.6 . . ?
C71A C70A H70A 120.6 . . ?
C66A C71A C70A 121.8(6) . . ?
C66A C71A H71A 119.1 . . ?
C70A C71A H71A 119.1 . . ?
S6A C72A H72A 109.5 . . ?
S6A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
S6A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C67B C66B C71B 120.0 . . ?
C67B C66B C63 109(2) . . ?
C71B C66B C63 130(2) . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C70B C69B C68B 120.0 . . ?
C70B C69B S6B 120.6(10) . . ?
C68B C69B S6B 118.9(10) . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B H70B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
C70B C71B C66B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C66B C71B H71B 120.0 . . ?
S6B C72B H72D 109.5 . . ?
S6B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
S6B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C74A C73A H73A 114.0 . . ?
C74A C73A H73B 106.7 . . ?
H73A C73A H73B 110.1 . . ?
C74A C73A H73C 106.5 . . ?
H73A C73A H73C 109.8 . . ?
H73B C73A H73C 109.6 . . ?
O13A C74A C75A 121.6 . . ?
O13A C74A C73A 120.8 . . ?
C75A C74A C73A 117.5 . . ?
C74A C75A H75A 112.7 . . ?
C74A C75A H75B 107.4 . . ?
H75A C75A H75B 109.8 . . ?
C74A C75A H75C 108.1 . . ?
H75A C75A H75C 109.7 . . ?
H75B C75A H75C 109.1 . . ?
C74B C73B H73D 114.0 . . ?
C74B C73B H73E 106.7 . . ?
H73D C73B H73E 110.1 . . ?
C74B C73B H73F 106.5 . . ?
H73D C73B H73F 109.8 . . ?
H73E C73B H73F 109.6 . . ?
O13B C74B C75B 121.6 . . ?
O13B C74B C73B 120.8 . . ?
C75B C74B C73B 117.5 . . ?
C74B C75B H75D 112.7 . . ?
C74B C75B H75E 107.4 . . ?
H75D C75B H75E 109.8 . . ?
C74B C75B H75F 108.0 . . ?
H75D C75B H75F 109.8 . . ?
H75E C75B H75F 109.1 . . ?
C77 C76 H76A 114.0 . . ?
C77 C76 H76B 106.7 . . ?
H76A C76 H76B 110.1 . . ?
C77 C76 H76C 106.5 . . ?
H76A C76 H76C 109.8 . . ?
H76B C76 H76C 109.6 . . ?
O14 C77 C78 121.6 . . ?
O14 C77 C76 120.8 . . ?
C78 C77 C76 117.5 . . ?
C77 C78 H78A 112.7 . . ?
C77 C78 H78B 107.4 . . ?
H78A C78 H78B 109.8 . . ?
C77 C78 H78C 108.1 . . ?
H78A C78 H78C 109.8 . . ?
H78B C78 H78C 109.1 . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1968731'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 5'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 O2 S'
_chemical_formula_sum            'C12 H14 O2 S'
_chemical_formula_weight         222.29

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.096(3)
_cell_length_b                   7.867(2)
_cell_length_c                   12.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.821(4)
_cell_angle_gamma                90
_cell_volume                     1116.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4117
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      28.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15713
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         28.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2952
_reflns_number_gt                2621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0526P)²+0.4449P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2952
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.53487(3) 1.04549(4) 0.74009(3) 0.02294(11) Uani 1 1 d . . . . .
O2 O 0.97992(9) 0.57295(14) 0.33889(7) 0.0254(2) Uani 1 1 d . . . . .
H2 H 0.954(2) 0.457(3) 0.356(2) 0.066(7) Uiso 1 1 d . . . . .
O1 O 0.87959(9) 0.32136(13) 0.40825(8) 0.0273(2) Uani 1 1 d . . . . .
C8 C 0.73870(11) 0.90920(16) 0.67101(9) 0.0174(2) Uani 1 1 d . . . . .
H8 H 0.7768 0.9771 0.7244 0.021 Uiso 1 1 calc R U . . .
C6 C 0.75441(11) 0.70710(15) 0.52915(9) 0.0163(2) Uani 1 1 d . . . . .
C11 C 0.62903(11) 0.71486(16) 0.51261(9) 0.0177(2) Uani 1 1 d . . . . .
H11 H 0.5910 0.6497 0.4579 0.021 Uiso 1 1 calc R U . . .
C7 C 0.80802(11) 0.80640(15) 0.60941(9) 0.0170(2) Uani 1 1 d . . . . .
H7 H 0.8931 0.8034 0.6219 0.020 Uiso 1 1 calc R U . . .
C3 C 0.82887(11) 0.59809(16) 0.46182(9) 0.0176(2) Uani 1 1 d . . . . .
C9 C 0.61313(11) 0.91349(15) 0.65511(9) 0.0166(2) Uani 1 1 d . . . . .
C10 C 0.55880(11) 0.81611(16) 0.57480(9) 0.0178(2) Uani 1 1 d . . . . .
H10 H 0.4737 0.8189 0.5625 0.021 Uiso 1 1 calc R U . . .
C2 C 0.81972(11) 0.41533(17) 0.46674(10) 0.0203(3) Uani 1 1 d . . . . .
C4 C 0.91146(11) 0.66909(18) 0.39705(10) 0.0203(3) Uani 1 1 d . . . . .
C12 C 0.37861(12) 1.00563(18) 0.70501(11) 0.0232(3) Uani 1 1 d . . . . .
H12A H 0.3616 1.0367 0.6316 0.035 Uiso 1 1 calc R U . . .
H12B H 0.3279 1.0737 0.7496 0.035 Uiso 1 1 calc R U . . .
H12C H 0.3610 0.8847 0.7147 0.035 Uiso 1 1 calc R U . . .
C5 C 0.93400(12) 0.85412(19) 0.38468(11) 0.0257(3) Uani 1 1 d . . . . .
H5A H 1.0138 0.8826 0.4160 0.039 Uiso 1 1 calc R U . . .
H5B H 0.8722 0.9187 0.4198 0.039 Uiso 1 1 calc R U . . .
H5C H 0.9308 0.8831 0.3102 0.039 Uiso 1 1 calc R U . . .
C1 C 0.74349(12) 0.33101(17) 0.54513(11) 0.0250(3) Uani 1 1 d . . . . .
H1A H 0.7404 0.2084 0.5316 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6616 0.3780 0.5393 0.037 Uiso 1 1 calc R U . . .
H1C H 0.7786 0.3514 0.6158 0.037 Uiso 1 1 calc R U . . .


_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
S1 C9 1.7633(12) . ?
S1 C12 1.7972(15) . ?
O2 C4 1.3263(15) . ?
O2 H2 0.99(3) . ?
O1 C2 1.2640(16) . ?
C8 C7 1.3883(17) . ?
C8 C9 1.3986(17) . ?
C8 H8 0.9500 . ?
C6 C11 1.3982(17) . ?
C6 C7 1.3999(17) . ?
C6 C3 1.4938(16) . ?
C11 C10 1.3917(17) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C3 C4 1.3836(17) . ?
C3 C2 1.4430(18) . ?
C9 C10 1.3953(17) . ?
C10 H10 0.9500 . ?
C2 C1 1.4988(19) . ?
C4 C5 1.487(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C9 S1 C12 103.97(6) . . ?
C4 O2 H2 103.0(14) . . ?
C7 C8 C9 120.48(11) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C11 C6 C7 118.06(11) . . ?
C11 C6 C3 120.81(11) . . ?
C7 C6 C3 121.12(11) . . ?
C10 C11 C6 121.29(11) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C8 C7 C6 120.98(11) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C4 C3 C2 118.59(11) . . ?
C4 C3 C6 121.04(12) . . ?
C2 C3 C6 120.31(11) . . ?
C10 C9 C8 119.03(11) . . ?
C10 C9 S1 124.75(9) . . ?
C8 C9 S1 116.22(9) . . ?
C11 C10 C9 120.13(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
O1 C2 C3 121.12(12) . . ?
O1 C2 C1 117.92(12) . . ?
C3 C2 C1 120.90(11) . . ?
O2 C4 C3 121.38(13) . . ?
O2 C4 C5 113.24(11) . . ?
C3 C4 C5 125.38(12) . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8c
_database_code_depnum_ccdc_archive 'CCDC 1968736'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8c'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ag Cr Cl O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Cl7 Cr O10 S3'
_chemical_formula_weight         1161.91

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6885(14)
_cell_length_b                   31.944(6)
_cell_length_c                   19.105(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.544(3)
_cell_angle_gamma                90
_cell_volume                     4651.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3260
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      22.32

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.244
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64891
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.250
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11607
_reflns_number_gt                7285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0462P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11607
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.12460(5) 0.76542(2) 0.05018(2) 0.02129(9) Uani 1 1 d . . . . .
Cr1 Cr 0.69567(9) 0.49958(2) 0.19338(4) 0.01418(15) Uani 1 1 d . . . . .
Cl1 Cl 0.36747(14) 0.77957(3) 0.03160(6) 0.0222(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50906(15) 0.40194(4) 0.36751(7) 0.0303(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41236(16) 0.48220(4) 0.42163(7) 0.0342(3) Uani 1 1 d . . . . .
Cl4 Cl 0.18498(15) 0.44274(4) 0.30887(6) 0.0262(3) Uani 1 1 d . . . . .
Cl5 Cl 0.33610(18) 0.67100(4) 0.31838(7) 0.0363(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53979(18) 0.72278(5) 0.23490(7) 0.0401(3) Uani 1 1 d . . . . .
Cl7 Cl 0.21007(18) 0.75340(4) 0.27135(8) 0.0415(3) Uani 1 1 d . . . . .
S1 S 1.20069(15) 0.24262(4) 0.08389(6) 0.0221(3) Uani 1 1 d . . . . .
S2 S -0.20572(15) 0.69373(3) 0.09588(6) 0.0210(3) Uani 1 1 d . . . . .
S3 S 0.88065(14) 0.66226(3) 0.60196(6) 0.0176(2) Uani 1 1 d . . . . .
O1 O 0.6117(4) 0.44213(9) 0.18055(15) 0.0161(6) Uani 1 1 d . . . . .
O2 O 0.9080(4) 0.48312(9) 0.15331(15) 0.0164(6) Uani 1 1 d . . . . .
O3 O 0.4805(4) 0.51447(9) 0.23128(15) 0.0160(6) Uani 1 1 d . . . . .
O4 O 0.5850(4) 0.51797(9) 0.10056(15) 0.0165(6) Uani 1 1 d . . . . .
O5 O 0.7993(4) 0.48531(9) 0.28937(15) 0.0162(6) Uani 1 1 d . . . . .
O6 O 0.7771(4) 0.55646(9) 0.21035(16) 0.0179(7) Uani 1 1 d . . . . .
O7 O 0.3709(4) 0.75865(10) -0.03501(17) 0.0305(8) Uani 1 1 d . . . . .
O8 O 0.3412(5) 0.82360(10) 0.0205(2) 0.0412(10) Uani 1 1 d . . . . .
O9 O 0.2237(4) 0.76296(10) 0.06599(17) 0.0247(7) Uani 1 1 d . . . . .
O10 O 0.5292(4) 0.77209(12) 0.07597(19) 0.0358(9) Uani 1 1 d . . . . .
C1 C 0.5970(6) 0.36919(13) 0.1754(3) 0.0232(10) Uani 1 1 d . . . . .
H1A H 0.5311 0.3713 0.2159 0.035 Uiso 1 1 calc R U . . .
H1B H 0.6787 0.3456 0.1824 0.035 Uiso 1 1 calc R U . . .
H1C H 0.5152 0.3648 0.1322 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6982(6) 0.40900(13) 0.1691(2) 0.0163(9) Uani 1 1 d . . . . .
C3 C 0.8707(5) 0.40887(13) 0.1513(2) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.9621(5) 0.44638(13) 0.1408(2) 0.0166(9) Uani 1 1 d . . . . .
C5 C 1.1360(6) 0.44534(14) 0.1120(2) 0.0214(10) Uani 1 1 d . . . . .
H5A H 1.1572 0.4725 0.0909 0.032 Uiso 1 1 calc R U . . .
H5B H 1.1334 0.4234 0.0761 0.032 Uiso 1 1 calc R U . . .
H5C H 1.2303 0.4394 0.1505 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9526(5) 0.36810(13) 0.1354(2) 0.0153(9) Uani 1 1 d . . . . .
C7 C 1.0937(5) 0.35092(14) 0.1798(2) 0.0182(9) Uani 1 1 d . . . . .
H7 H 1.1400 0.3657 0.2212 0.022 Uiso 1 1 calc R U . . .
C8 C 1.1680(6) 0.31277(14) 0.1651(2) 0.0207(10) Uani 1 1 d . . . . .
H8 H 1.2641 0.3018 0.1960 0.025 Uiso 1 1 calc R U . . .
C9 C 1.1009(6) 0.29076(13) 0.1049(2) 0.0190(10) Uani 1 1 d . . . . .
C10 C 0.9596(6) 0.30717(13) 0.0597(2) 0.0180(9) Uani 1 1 d . . . . .
H10 H 0.9138 0.2923 0.0183 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8863(5) 0.34501(14) 0.0752(2) 0.0191(10) Uani 1 1 d . . . . .
H11 H 0.7890 0.3556 0.0445 0.023 Uiso 1 1 calc R U . . .
C12 C 1.0554(7) 0.20493(14) 0.1159(3) 0.0299(12) Uani 1 1 d . . . . .
H12A H 1.0699 0.2056 0.1676 0.045 Uiso 1 1 calc R U . . .
H12B H 1.0836 0.1769 0.0999 0.045 Uiso 1 1 calc R U . . .
H12C H 0.9337 0.2118 0.0975 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2385(6) 0.55450(15) 0.2562(2) 0.0219(10) Uani 1 1 d . . . . .
H13A H 0.1277 0.5396 0.2427 0.033 Uiso 1 1 calc R U . . .
H13B H 0.2177 0.5848 0.2532 0.033 Uiso 1 1 calc R U . . .
H13C H 0.2860 0.5470 0.3048 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3690(5) 0.54227(13) 0.2066(2) 0.0162(9) Uani 1 1 d . . . . .
C15 C 0.3587(5) 0.56009(13) 0.1387(2) 0.0158(9) Uani 1 1 d . . . . .
C16 C 0.4619(5) 0.54510(13) 0.0881(2) 0.0160(9) Uani 1 1 d . . . . .
C17 C 0.4266(6) 0.55921(14) 0.0128(2) 0.0226(10) Uani 1 1 d . . . . .
H17A H 0.5369 0.5598 -0.0077 0.034 Uiso 1 1 calc R U . . .
H17B H 0.3752 0.5873 0.0109 0.034 Uiso 1 1 calc R U . . .
H17C H 0.3447 0.5397 -0.0140 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2218(5) 0.59319(13) 0.1193(2) 0.0158(9) Uani 1 1 d . . . . .
C19 C 0.2617(6) 0.63509(14) 0.1319(2) 0.0193(10) Uani 1 1 d . . . . .
H19 H 0.3794 0.6429 0.1479 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1327(6) 0.66581(14) 0.1216(2) 0.0192(10) Uani 1 1 d . . . . .
H20 H 0.1627 0.6944 0.1304 0.023 Uiso 1 1 calc R U . . .
C21 C -0.0396(6) 0.65478(13) 0.0986(2) 0.0175(9) Uani 1 1 d . . . . .
C22 C -0.0822(6) 0.61278(14) 0.0844(2) 0.0206(10) Uani 1 1 d . . . . .
H22 H -0.1997 0.6050 0.0679 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0492(6) 0.58229(13) 0.0947(2) 0.0197(10) Uani 1 1 d . . . . .
H23 H 0.0203 0.5538 0.0848 0.024 Uiso 1 1 calc R U . . .
C24 C -0.3707(6) 0.67472(15) 0.0274(3) 0.0310(12) Uani 1 1 d . . . . .
H24A H -0.3148 0.6661 -0.0136 0.046 Uiso 1 1 calc R U . . .
H24B H -0.4558 0.6970 0.0134 0.046 Uiso 1 1 calc R U . . .
H24C H -0.4311 0.6507 0.0451 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8748(6) 0.48971(14) 0.4121(2) 0.0202(10) Uani 1 1 d . . . . .
H25A H 0.8370 0.4604 0.4090 0.030 Uiso 1 1 calc R U . . .
H25B H 0.8161 0.5042 0.4477 0.030 Uiso 1 1 calc R U . . .
H25C H 1.0021 0.4910 0.4256 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8277(5) 0.51034(13) 0.3420(2) 0.0155(9) Uani 1 1 d . . . . .
C27 C 0.8201(5) 0.55460(13) 0.3366(2) 0.0164(9) Uani 1 1 d . . . . .
C28 C 0.8025(5) 0.57500(13) 0.2708(2) 0.0166(9) Uani 1 1 d . . . . .
C29 C 0.8184(6) 0.62181(14) 0.2673(3) 0.0256(11) Uani 1 1 d . . . . .
H29A H 0.8026 0.6308 0.2178 0.038 Uiso 1 1 calc R U . . .
H29B H 0.9348 0.6304 0.2899 0.038 Uiso 1 1 calc R U . . .
H29C H 0.7281 0.6348 0.2919 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8409(5) 0.58063(13) 0.4024(2) 0.0169(9) Uani 1 1 d . . . . .
C31 C 0.6946(6) 0.60005(13) 0.4248(2) 0.0187(9) Uani 1 1 d . . . . .
H31 H 0.5824 0.5963 0.3981 0.022 Uiso 1 1 calc R U . . .
C32 C 0.7101(6) 0.62472(13) 0.4854(2) 0.0191(10) Uani 1 1 d . . . . .
H32 H 0.6096 0.6379 0.4996 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8737(5) 0.62991(13) 0.5250(2) 0.0157(9) Uani 1 1 d . . . . .
C34 C 1.0218(6) 0.61087(13) 0.5038(2) 0.0192(10) Uani 1 1 d . . . . .
H34 H 1.1337 0.6144 0.5309 0.023 Uiso 1 1 calc R U . . .
C35 C 1.0040(6) 0.58675(14) 0.4428(2) 0.0199(10) Uani 1 1 d . . . . .
H35 H 1.1051 0.5741 0.4282 0.024 Uiso 1 1 calc R U . . .
C36 C 1.0929(6) 0.65164(15) 0.6498(2) 0.0230(10) Uani 1 1 d . . . . .
H36A H 1.1046 0.6215 0.6591 0.035 Uiso 1 1 calc R U . . .
H36B H 1.1059 0.6669 0.6947 0.035 Uiso 1 1 calc R U . . .
H36C H 1.1841 0.6607 0.6218 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4052(6) 0.45011(14) 0.3456(2) 0.0219(10) Uani 1 1 d . . . . .
H37 H 0.4686 0.4646 0.3101 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3974(6) 0.72295(16) 0.3002(3) 0.0292(12) Uani 1 1 d . . . . .
H38 H 0.4599 0.7356 0.3444 0.035 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5115(12) 4_475 ?
Ag1 S2 2.5571(12) . ?
Ag1 S1 2.5644(13) 3_665 ?
Cr1 O6 1.935(3) . ?
Cr1 O3 1.950(3) . ?
Cr1 O1 1.950(3) . ?
Cr1 O4 1.954(3) . ?
Cr1 O5 1.955(3) . ?
Cr1 O2 1.964(3) . ?
Cl1 O10 1.430(3) . ?
Cl1 O8 1.433(3) . ?
Cl1 O7 1.441(3) . ?
Cl1 O9 1.458(3) . ?
Cl2 C37 1.759(5) . ?
Cl3 C37 1.773(5) . ?
Cl4 C37 1.761(5) . ?
Cl5 C38 1.772(5) . ?
Cl6 C38 1.765(5) . ?
Cl7 C38 1.765(5) . ?
S1 C9 1.787(4) . ?
S1 C12 1.803(5) . ?
S1 Ag1 2.5644(13) 3_665 ?
S2 C21 1.779(4) . ?
S2 C24 1.804(5) . ?
S3 C33 1.792(4) . ?
S3 C36 1.795(5) . ?
S3 Ag1 2.5115(12) 4_676 ?
O1 C2 1.284(5) . ?
O2 C4 1.278(5) . ?
O3 C14 1.281(5) . ?
O4 C16 1.283(5) . ?
O5 C26 1.281(5) . ?
O6 C28 1.289(5) . ?
C1 C2 1.504(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.412(6) . ?
C3 C4 1.416(6) . ?
C3 C6 1.495(5) . ?
C4 C5 1.512(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.399(6) . ?
C6 C11 1.404(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(6) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.410(6) . ?
C15 C16 1.411(6) . ?
C15 C18 1.504(6) . ?
C16 C17 1.498(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.387(6) . ?
C18 C23 1.393(6) . ?
C19 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.493(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.418(6) . ?
C27 C28 1.407(6) . ?
C27 C30 1.499(6) . ?
C28 C29 1.503(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.397(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 132.96(4) 4_475 . ?
S3 Ag1 S1 118.38(4) 4_475 3_665 ?
S2 Ag1 S1 102.56(4) . 3_665 ?
O6 Cr1 O3 88.88(12) . . ?
O6 Cr1 O1 177.51(13) . . ?
O3 Cr1 O1 89.61(12) . . ?
O6 Cr1 O4 87.86(12) . . ?
O3 Cr1 O4 88.52(12) . . ?
O1 Cr1 O4 94.09(12) . . ?
O6 Cr1 O5 88.78(12) . . ?
O3 Cr1 O5 88.26(12) . . ?
O1 Cr1 O5 89.19(12) . . ?
O4 Cr1 O5 175.39(12) . . ?
O6 Cr1 O2 92.84(12) . . ?
O3 Cr1 O2 178.08(13) . . ?
O1 Cr1 O2 88.70(12) . . ?
O4 Cr1 O2 90.68(12) . . ?
O5 Cr1 O2 92.63(12) . . ?
O10 Cl1 O8 110.3(2) . . ?
O10 Cl1 O7 109.3(2) . . ?
O8 Cl1 O7 110.0(2) . . ?
O10 Cl1 O9 108.9(2) . . ?
O8 Cl1 O9 108.9(2) . . ?
O7 Cl1 O9 109.4(2) . . ?
C9 S1 C12 101.3(2) . . ?
C9 S1 Ag1 105.19(15) . 3_665 ?
C12 S1 Ag1 101.61(18) . 3_665 ?
C21 S2 C24 102.7(2) . . ?
C21 S2 Ag1 115.49(14) . . ?
C24 S2 Ag1 103.51(17) . . ?
C33 S3 C36 103.7(2) . . ?
C33 S3 Ag1 102.13(14) . 4_676 ?
C36 S3 Ag1 109.94(16) . 4_676 ?
C2 O1 Cr1 128.8(3) . . ?
C4 O2 Cr1 128.8(3) . . ?
C14 O3 Cr1 126.3(3) . . ?
C16 O4 Cr1 126.4(3) . . ?
C26 O5 Cr1 126.7(3) . . ?
C28 O6 Cr1 126.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.6(4) . . ?
O1 C2 C1 113.5(4) . . ?
C3 C2 C1 122.0(4) . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 C6 119.1(4) . . ?
C4 C3 C6 118.6(4) . . ?
O2 C4 C3 124.8(4) . . ?
O2 C4 C5 114.4(4) . . ?
C3 C4 C5 120.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 117.4(4) . . ?
C7 C6 C3 122.1(4) . . ?
C11 C6 C3 120.4(4) . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 S1 119.8(3) . . ?
C10 C9 S1 120.4(3) . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 124.9(4) . . ?
O3 C14 C13 114.5(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 C18 117.6(4) . . ?
C16 C15 C18 120.5(4) . . ?
O4 C16 C15 124.7(4) . . ?
O4 C16 C17 114.7(4) . . ?
C15 C16 C17 120.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.6(4) . . ?
C19 C18 C15 120.2(4) . . ?
C23 C18 C15 120.9(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 S2 119.0(3) . . ?
C22 C21 S2 121.1(3) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C18 C23 C22 120.8(4) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 124.3(4) . . ?
O5 C26 C25 115.2(4) . . ?
C27 C26 C25 120.6(4) . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 C30 118.7(4) . . ?
C26 C27 C30 119.5(4) . . ?
O6 C28 C27 125.0(4) . . ?
O6 C28 C29 114.9(4) . . ?
C27 C28 C29 120.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.9(4) . . ?
C35 C30 C27 122.0(4) . . ?
C31 C30 C27 120.0(4) . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 S3 116.3(3) . . ?
C34 C33 S3 123.5(3) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl4 111.1(2) . . ?
Cl2 C37 Cl3 110.3(3) . . ?
Cl4 C37 Cl3 109.2(2) . . ?
Cl2 C37 H37 108.7 . . ?
Cl4 C37 H37 108.7 . . ?
Cl3 C37 H37 108.7 . . ?
Cl7 C38 Cl6 109.7(3) . . ?
Cl7 C38 Cl5 110.5(3) . . ?
Cl6 C38 Cl5 109.9(3) . . ?
Cl7 C38 H38 108.9 . . ?
Cl6 C38 H38 108.9 . . ?
Cl5 C38 H38 108.9 . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8d
_database_code_depnum_ccdc_archive 'CCDC 1968737'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8d'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ag Cl Fe O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Cl7 Fe O10 S3'
_chemical_formula_weight         1165.76

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.674(3)
_cell_length_b                   32.075(13)
_cell_length_c                   19.065(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.790(7)
_cell_angle_gamma                90
_cell_volume                     4649(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4134
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.25

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8823
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         25.735
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8823
_reflns_number_gt                6637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+13.8730P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8823
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.13206(8) 0.76588(2) 0.05042(3) 0.02424(15) Uani 1 1 d . . . . .
Fe1 Fe 0.69800(12) 0.49845(2) 0.18984(5) 0.0150(2) Uani 1 1 d . . . . .
Cl1 Cl 0.3637(2) 0.77987(5) 0.03374(9) 0.0265(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5115(3) 0.40281(5) 0.36686(10) 0.0308(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4110(3) 0.48236(6) 0.42103(10) 0.0348(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1841(2) 0.44240(5) 0.30776(10) 0.0285(4) Uani 1 1 d . . . . .
Cl5 Cl 0.3262(3) 0.67029(6) 0.31842(11) 0.0445(5) Uani 1 1 d . . . . .
Cl6 Cl 0.5289(3) 0.72208(7) 0.23536(12) 0.0501(6) Uani 1 1 d . . . . .
Cl7 Cl 0.1974(3) 0.75185(6) 0.27036(13) 0.0513(6) Uani 1 1 d . . . . .
S1 S 1.2088(3) 0.24134(5) 0.08413(9) 0.0283(4) Uani 1 1 d . . . . .
S2 S -0.2093(2) 0.69403(5) 0.09593(9) 0.0230(4) Uani 1 1 d . . . . .
S3 S 0.8742(2) 0.66197(5) 0.60230(8) 0.0200(4) Uani 1 1 d . . . . .
O1 O 0.6221(6) 0.43952(12) 0.1801(2) 0.0184(10) Uani 1 1 d . . . . .
O2 O 0.9083(6) 0.48070(12) 0.1478(2) 0.0173(10) Uani 1 1 d . . . . .
O3 O 0.4710(6) 0.51193(12) 0.2254(2) 0.0184(10) Uani 1 1 d . . . . .
O4 O 0.5800(6) 0.51919(12) 0.0977(2) 0.0189(10) Uani 1 1 d . . . . .
O5 O 0.8011(6) 0.48609(12) 0.2900(2) 0.0174(10) Uani 1 1 d . . . . .
O6 O 0.7828(6) 0.55575(12) 0.2108(2) 0.0169(10) Uani 1 1 d . . . . .
O7 O 0.3659(7) 0.75942(15) -0.0331(3) 0.0351(13) Uani 1 1 d . . . . .
O8 O 0.3422(8) 0.82374(15) 0.0242(3) 0.0505(17) Uani 1 1 d . . . . .
O9 O 0.2182(7) 0.76388(14) 0.0671(3) 0.0341(13) Uani 1 1 d . . . . .
O10 O 0.5251(8) 0.77213(18) 0.0788(3) 0.0447(15) Uani 1 1 d . . . . .
C1 C 0.6101(10) 0.36707(18) 0.1776(4) 0.0249(16) Uani 1 1 d . . . . .
H1A H 0.5432 0.3699 0.2177 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6927 0.3438 0.1864 0.037 Uiso 1 1 calc R U . . .
H1C H 0.5289 0.3618 0.1343 0.037 Uiso 1 1 calc R U . . .
C2 C 0.7111(9) 0.40690(17) 0.1692(3) 0.0145(13) Uani 1 1 d . . . . .
C3 C 0.8792(9) 0.40698(17) 0.1492(3) 0.0159(14) Uani 1 1 d . . . . .
C4 C 0.9672(9) 0.44407(18) 0.1371(3) 0.0156(14) Uani 1 1 d . . . . .
C5 C 1.1400(10) 0.44364(19) 0.1085(4) 0.0246(17) Uani 1 1 d . . . . .
H5A H 1.1580 0.4705 0.0861 0.037 Uiso 1 1 calc R U . . .
H5B H 1.1397 0.4213 0.0735 0.037 Uiso 1 1 calc R U . . .
H5C H 1.2353 0.4388 0.1474 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9620(9) 0.36600(18) 0.1346(3) 0.0182(15) Uani 1 1 d . . . . .
C7 C 1.1047(9) 0.34976(19) 0.1793(4) 0.0209(15) Uani 1 1 d . . . . .
H7 H 1.1526 0.3650 0.2202 0.025 Uiso 1 1 calc R U . . .
C8 C 1.1781(10) 0.31137(19) 0.1647(4) 0.0238(16) Uani 1 1 d . . . . .
H8 H 1.2748 0.3005 0.1958 0.029 Uiso 1 1 calc R U . . .
C9 C 1.1107(9) 0.28930(19) 0.1055(4) 0.0209(15) Uani 1 1 d . . . . .
C10 C 0.9653(9) 0.30504(18) 0.0594(4) 0.0211(15) Uani 1 1 d . . . . .
H10 H 0.9170 0.2899 0.0186 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8955(9) 0.34310(18) 0.0754(3) 0.0174(14) Uani 1 1 d . . . . .
H11 H 0.7983 0.3539 0.0446 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0635(12) 0.2042(2) 0.1158(4) 0.036(2) Uani 1 1 d . . . . .
H12A H 1.0761 0.2053 0.1676 0.053 Uiso 1 1 calc R U . . .
H12B H 1.0931 0.1761 0.1008 0.053 Uiso 1 1 calc R U . . .
H12C H 0.9419 0.2108 0.0963 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2390(9) 0.55382(19) 0.2545(4) 0.0216(15) Uani 1 1 d . . . . .
H13A H 0.2876 0.5457 0.3028 0.032 Uiso 1 1 calc R U . . .
H13B H 0.1255 0.5400 0.2413 0.032 Uiso 1 1 calc R U . . .
H13C H 0.2224 0.5841 0.2523 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3645(9) 0.54099(17) 0.2039(3) 0.0165(14) Uani 1 1 d . . . . .
C15 C 0.3543(9) 0.56026(17) 0.1369(3) 0.0167(14) Uani 1 1 d . . . . .
C16 C 0.4568(9) 0.54609(18) 0.0856(3) 0.0164(14) Uani 1 1 d . . . . .
C17 C 0.4231(10) 0.56161(19) 0.0111(3) 0.0219(16) Uani 1 1 d . . . . .
H17A H 0.5346 0.5635 -0.0084 0.033 Uiso 1 1 calc R U . . .
H17B H 0.3684 0.5892 0.0104 0.033 Uiso 1 1 calc R U . . .
H17C H 0.3441 0.5423 -0.0175 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2169(9) 0.59343(18) 0.1176(3) 0.0175(14) Uani 1 1 d . . . . .
C19 C 0.2593(9) 0.63533(18) 0.1312(3) 0.0191(15) Uani 1 1 d . . . . .
H19 H 0.3774 0.6430 0.1477 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1293(9) 0.6660(2) 0.1208(3) 0.0210(15) Uani 1 1 d . . . . .
H20 H 0.1597 0.6944 0.1290 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0444(9) 0.65506(19) 0.0985(3) 0.0172(14) Uani 1 1 d . . . . .
C22 C -0.0871(9) 0.61360(18) 0.0841(3) 0.0193(15) Uani 1 1 d . . . . .
H22 H -0.2050 0.6061 0.0672 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0429(9) 0.58302(18) 0.0946(3) 0.0201(15) Uani 1 1 d . . . . .
H23 H 0.0120 0.5546 0.0858 0.024 Uiso 1 1 calc R U . . .
C24 C -0.3746(10) 0.6756(2) 0.0267(4) 0.0324(18) Uani 1 1 d . . . . .
H24A H -0.3187 0.6674 -0.0145 0.049 Uiso 1 1 calc R U . . .
H24B H -0.4599 0.6979 0.0131 0.049 Uiso 1 1 calc R U . . .
H24C H -0.4351 0.6515 0.0438 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8719(9) 0.49042(19) 0.4136(3) 0.0206(15) Uani 1 1 d . . . . .
H25A H 0.8271 0.4618 0.4114 0.031 Uiso 1 1 calc R U . . .
H25B H 0.8184 0.5061 0.4493 0.031 Uiso 1 1 calc R U . . .
H25C H 1.0000 0.4900 0.4265 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8262(9) 0.51103(18) 0.3422(3) 0.0172(14) Uani 1 1 d . . . . .
C27 C 0.8163(9) 0.55537(18) 0.3361(3) 0.0191(15) Uani 1 1 d . . . . .
C28 C 0.7999(8) 0.57465(18) 0.2705(3) 0.0163(14) Uani 1 1 d . . . . .
C29 C 0.8079(11) 0.62128(18) 0.2653(4) 0.0279(18) Uani 1 1 d . . . . .
H29A H 0.9262 0.6309 0.2842 0.042 Uiso 1 1 calc R U . . .
H29B H 0.7219 0.6337 0.2928 0.042 Uiso 1 1 calc R U . . .
H29C H 0.7808 0.6297 0.2156 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8376(9) 0.58102(18) 0.4029(3) 0.0177(14) Uani 1 1 d . . . . .
C31 C 0.6889(9) 0.59994(18) 0.4254(3) 0.0192(15) Uani 1 1 d . . . . .
H31 H 0.5763 0.5959 0.3988 0.023 Uiso 1 1 calc R U . . .
C32 C 0.7054(10) 0.62434(19) 0.4856(4) 0.0226(16) Uani 1 1 d . . . . .
H32 H 0.6046 0.6374 0.4998 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8687(9) 0.62978(18) 0.5252(3) 0.0193(15) Uani 1 1 d . . . . .
C34 C 1.0180(9) 0.61151(18) 0.5044(4) 0.0204(15) Uani 1 1 d . . . . .
H34 H 1.1303 0.6152 0.5314 0.024 Uiso 1 1 calc R U . . .
C35 C 0.9979(9) 0.58766(19) 0.4427(3) 0.0211(15) Uani 1 1 d . . . . .
H35 H 1.0994 0.5755 0.4276 0.025 Uiso 1 1 calc R U . . .
C36 C 1.0861(10) 0.6516(2) 0.6512(4) 0.0268(17) Uani 1 1 d . . . . .
H36A H 1.0950 0.6219 0.6634 0.040 Uiso 1 1 calc R U . . .
H36B H 1.1011 0.6682 0.6947 0.040 Uiso 1 1 calc R U . . .
H36C H 1.1779 0.6589 0.6223 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4045(10) 0.45063(19) 0.3451(4) 0.0244(16) Uani 1 1 d . . . . .
H37 H 0.4671 0.4654 0.3096 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3865(12) 0.7219(2) 0.3004(4) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.4483 0.7347 0.3448 0.046 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5147(18) 4_475 ?
Ag1 S2 2.5599(18) . ?
Ag1 S1 2.564(2) 3_665 ?
Fe1 O6 1.972(4) . ?
Fe1 O1 1.979(4) . ?
Fe1 O4 1.980(4) . ?
Fe1 O2 1.980(4) . ?
Fe1 O3 2.000(4) . ?
Fe1 O5 2.005(5) . ?
Cl1 O8 1.426(5) . ?
Cl1 O10 1.431(6) . ?
Cl1 O7 1.436(5) . ?
Cl1 O9 1.452(5) . ?
Cl2 C37 1.762(7) . ?
Cl3 C37 1.765(7) . ?
Cl4 C37 1.764(8) . ?
Cl5 C38 1.765(8) . ?
Cl6 C38 1.761(8) . ?
Cl7 C38 1.770(9) . ?
S1 C9 1.783(6) . ?
S1 C12 1.791(7) . ?
S1 Ag1 2.564(2) 3_665 ?
S2 C21 1.774(6) . ?
S2 C24 1.802(8) . ?
S3 C33 1.792(6) . ?
S3 C36 1.793(8) . ?
S3 Ag1 2.5147(18) 4_676 ?
O1 C2 1.282(7) . ?
O2 C4 1.285(7) . ?
O3 C14 1.270(8) . ?
O4 C16 1.278(8) . ?
O5 C26 1.271(7) . ?
O6 C28 1.281(7) . ?
C1 C2 1.514(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(9) . ?
C3 C4 1.402(8) . ?
C3 C6 1.502(8) . ?
C4 C5 1.500(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.386(9) . ?
C6 C7 1.393(10) . ?
C7 C8 1.398(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(10) . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.509(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.412(9) . ?
C15 C16 1.411(8) . ?
C15 C18 1.508(9) . ?
C16 C17 1.493(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.388(10) . ?
C18 C19 1.399(8) . ?
C19 C20 1.396(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C22 C23 1.394(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.512(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.428(8) . ?
C27 C28 1.386(9) . ?
C27 C30 1.507(9) . ?
C28 C29 1.501(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.371(10) . ?
C30 C31 1.409(9) . ?
C31 C32 1.382(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(9) . ?
C34 C35 1.394(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 133.48(6) 4_475 . ?
S3 Ag1 S1 117.79(6) 4_475 3_665 ?
S2 Ag1 S1 103.03(6) . 3_665 ?
O6 Fe1 O1 173.60(19) . . ?
O6 Fe1 O4 88.00(18) . . ?
O1 Fe1 O4 98.29(18) . . ?
O6 Fe1 O2 94.87(17) . . ?
O1 Fe1 O2 86.16(17) . . ?
O4 Fe1 O2 92.13(18) . . ?
O6 Fe1 O3 90.50(17) . . ?
O1 Fe1 O3 88.83(17) . . ?
O4 Fe1 O3 85.02(18) . . ?
O2 Fe1 O3 173.83(19) . . ?
O6 Fe1 O5 85.11(17) . . ?
O1 Fe1 O5 88.50(17) . . ?
O4 Fe1 O5 170.34(16) . . ?
O2 Fe1 O5 95.19(18) . . ?
O3 Fe1 O5 88.27(18) . . ?
O8 Cl1 O10 108.9(4) . . ?
O8 Cl1 O7 110.7(3) . . ?
O10 Cl1 O7 109.9(3) . . ?
O8 Cl1 O9 108.8(3) . . ?
O10 Cl1 O9 109.3(3) . . ?
O7 Cl1 O9 109.3(3) . . ?
C9 S1 C12 101.3(3) . . ?
C9 S1 Ag1 105.0(2) . 3_665 ?
C12 S1 Ag1 102.0(3) . 3_665 ?
C21 S2 C24 102.6(3) . . ?
C21 S2 Ag1 116.5(2) . . ?
C24 S2 Ag1 102.7(2) . . ?
C33 S3 C36 103.8(3) . . ?
C33 S3 Ag1 102.2(2) . 4_676 ?
C36 S3 Ag1 110.1(2) . 4_676 ?
C2 O1 Fe1 129.7(4) . . ?
C4 O2 Fe1 130.6(4) . . ?
C14 O3 Fe1 127.0(4) . . ?
C16 O4 Fe1 128.7(4) . . ?
C26 O5 Fe1 128.3(4) . . ?
C28 O6 Fe1 127.7(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.2(5) . . ?
O1 C2 C1 112.3(5) . . ?
C3 C2 C1 122.5(5) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 C6 118.6(5) . . ?
C4 C3 C6 119.2(5) . . ?
O2 C4 C3 124.2(6) . . ?
O2 C4 C5 114.4(5) . . ?
C3 C4 C5 121.4(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.2(6) . . ?
C11 C6 C3 119.7(6) . . ?
C7 C6 C3 122.1(6) . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 S1 120.6(5) . . ?
C10 C9 S1 119.2(5) . . ?
C11 C10 C9 118.3(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C6 122.4(6) . . ?
C10 C11 H11 118.8 . . ?
C6 C11 H11 118.8 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 124.5(5) . . ?
O3 C14 C13 115.6(5) . . ?
C15 C14 C13 119.8(6) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 C18 119.7(5) . . ?
C14 C15 C18 118.7(5) . . ?
O4 C16 C15 124.1(6) . . ?
O4 C16 C17 115.1(5) . . ?
C15 C16 C17 120.7(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.7(6) . . ?
C23 C18 C15 121.2(5) . . ?
C19 C18 C15 119.6(6) . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 S2 121.4(5) . . ?
C20 C21 S2 118.8(5) . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 121.0(6) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 124.2(6) . . ?
O5 C26 C25 115.0(5) . . ?
C27 C26 C25 120.8(6) . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 C30 120.4(5) . . ?
C26 C27 C30 118.5(6) . . ?
O6 C28 C27 125.2(5) . . ?
O6 C28 C29 114.5(5) . . ?
C27 C28 C29 120.3(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.9(6) . . ?
C35 C30 C27 122.6(6) . . ?
C31 C30 C27 119.5(6) . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 S3 116.1(5) . . ?
C34 C33 S3 123.2(6) . . ?
C33 C34 C35 118.1(7) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C30 C35 C34 122.7(6) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl4 110.8(4) . . ?
Cl2 C37 Cl3 110.4(4) . . ?
Cl4 C37 Cl3 109.7(4) . . ?
Cl2 C37 H37 108.6 . . ?
Cl4 C37 H37 108.6 . . ?
Cl3 C37 H37 108.6 . . ?
Cl6 C38 Cl5 110.1(4) . . ?
Cl6 C38 Cl7 109.3(4) . . ?
Cl5 C38 Cl7 110.3(5) . . ?
Cl6 C38 H38 109.0 . . ?
Cl5 C38 H38 109.0 . . ?
Cl7 C38 H38 109.0 . . ?

_refine_diff_density_max         1.118
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.142

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8e
_database_code_depnum_ccdc_archive 'CCDC 1968738'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8e'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ag Ga Cl O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Cl7 Ga O10 S3'
_chemical_formula_weight         1179.63

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6796(17)
_cell_length_b                   31.828(7)
_cell_length_c                   19.013(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.932(4)
_cell_angle_gamma                90
_cell_volume                     4602.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5865
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.44

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.607
_shelx_estimated_absorpt_T_min   0.552
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5043
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58880
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.256
_diffrn_reflns_theta_max         27.277
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10207
_reflns_number_gt                8264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+19.0615P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10207
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.12072(5) 0.76575(2) 0.04924(2) 0.01982(10) Uani 1 1 d . . . . .
Ga1 Ga 0.69610(6) 0.49877(2) 0.19244(3) 0.01265(11) Uani 1 1 d . . . . .
Cl1 Cl 0.37047(14) 0.77981(4) 0.03112(6) 0.0212(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50558(16) 0.40167(4) 0.36824(7) 0.0277(3) Uani 1 1 d . . . . .
Cl3 Cl 0.40955(17) 0.48207(4) 0.42219(7) 0.0315(3) Uani 1 1 d . . . . .
Cl4 Cl 0.18117(15) 0.44257(4) 0.30898(7) 0.0246(3) Uani 1 1 d . . . . .
Cl5 Cl 0.33756(19) 0.67109(4) 0.31797(8) 0.0358(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53978(19) 0.72278(5) 0.23413(8) 0.0391(3) Uani 1 1 d . . . . .
Cl7 Cl 0.2100(2) 0.75321(5) 0.27028(9) 0.0404(3) Uani 1 1 d . . . . .
S1 S 1.19847(16) 0.24222(4) 0.08495(6) 0.0208(2) Uani 1 1 d . . . . .
S2 S -0.20080(15) 0.69420(4) 0.09582(6) 0.0194(2) Uani 1 1 d . . . . .
S3 S 0.88360(15) 0.66193(3) 0.60097(6) 0.0164(2) Uani 1 1 d . . . . .
O1 O 0.6118(4) 0.44168(9) 0.18176(16) 0.0158(6) Uani 1 1 d . . . . .
O2 O 0.9044(4) 0.48304(9) 0.15107(16) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.4774(4) 0.51260(10) 0.22995(16) 0.0158(6) Uani 1 1 d . . . . .
O4 O 0.5852(4) 0.51752(9) 0.09984(16) 0.0160(6) Uani 1 1 d . . . . .
O5 O 0.7992(4) 0.48454(9) 0.28907(16) 0.0146(6) Uani 1 1 d . . . . .
O6 O 0.7831(4) 0.55550(9) 0.20924(16) 0.0158(6) Uani 1 1 d . . . . .
O7 O 0.3725(5) 0.75867(12) -0.03576(19) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.3433(5) 0.82364(11) 0.0197(2) 0.0395(10) Uani 1 1 d . . . . .
O9 O 0.2266(4) 0.76343(10) 0.06525(18) 0.0244(7) Uani 1 1 d . . . . .
O10 O 0.5337(5) 0.77265(13) 0.0757(2) 0.0341(9) Uani 1 1 d . . . . .
C1 C 0.5977(6) 0.36892(14) 0.1770(3) 0.0215(10) Uani 1 1 d . . . . .
H1A H 0.5337 0.3712 0.2180 0.032 Uiso 1 1 calc R U . . .
H1B H 0.6793 0.3451 0.1838 0.032 Uiso 1 1 calc R U . . .
H1C H 0.5140 0.3645 0.1338 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6991(6) 0.40869(14) 0.1699(2) 0.0158(9) Uani 1 1 d . . . . .
C3 C 0.8688(6) 0.40872(13) 0.1513(2) 0.0141(9) Uani 1 1 d . . . . .
C4 C 0.9596(6) 0.44585(13) 0.1398(2) 0.0148(9) Uani 1 1 d . . . . .
C5 C 1.1326(6) 0.44474(15) 0.1113(3) 0.0208(10) Uani 1 1 d . . . . .
H5A H 1.1558 0.4723 0.0916 0.031 Uiso 1 1 calc R U . . .
H5B H 1.1281 0.4234 0.0739 0.031 Uiso 1 1 calc R U . . .
H5C H 1.2267 0.4378 0.1497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9508(5) 0.36746(13) 0.1358(2) 0.0140(9) Uani 1 1 d . . . . .
C7 C 1.0918(6) 0.35063(14) 0.1812(2) 0.0179(9) Uani 1 1 d . . . . .
H7 H 1.1379 0.3655 0.2229 0.022 Uiso 1 1 calc R U . . .
C8 C 1.1658(6) 0.31237(15) 0.1662(3) 0.0195(10) Uani 1 1 d . . . . .
H8 H 1.2622 0.3014 0.1975 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0992(6) 0.29047(14) 0.1061(2) 0.0173(9) Uani 1 1 d . . . . .
C10 C 0.9565(6) 0.30619(14) 0.0604(2) 0.0179(9) Uani 1 1 d . . . . .
H10 H 0.9083 0.2908 0.0195 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8858(6) 0.34478(14) 0.0757(2) 0.0170(9) Uani 1 1 d . . . . .
H11 H 0.7903 0.3559 0.0442 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0541(7) 0.20453(15) 0.1178(3) 0.0280(11) Uani 1 1 d . . . . .
H12A H 1.0655 0.2065 0.1697 0.042 Uiso 1 1 calc R U . . .
H12B H 1.0860 0.1762 0.1041 0.042 Uiso 1 1 calc R U . . .
H12C H 0.9323 0.2105 0.0974 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2416(6) 0.55410(15) 0.2562(3) 0.0194(10) Uani 1 1 d . . . . .
H13A H 0.1288 0.5399 0.2426 0.029 Uiso 1 1 calc R U . . .
H13B H 0.2239 0.5846 0.2538 0.029 Uiso 1 1 calc R U . . .
H13C H 0.2897 0.5461 0.3048 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3679(5) 0.54144(13) 0.2064(2) 0.0141(9) Uani 1 1 d . . . . .
C15 C 0.3597(5) 0.55943(13) 0.1388(2) 0.0139(9) Uani 1 1 d . . . . .
C16 C 0.4630(6) 0.54512(13) 0.0883(2) 0.0152(9) Uani 1 1 d . . . . .
C17 C 0.4305(7) 0.56021(15) 0.0130(2) 0.0220(10) Uani 1 1 d . . . . .
H17A H 0.5423 0.5616 -0.0063 0.033 Uiso 1 1 calc R U . . .
H17B H 0.3768 0.5882 0.0114 0.033 Uiso 1 1 calc R U . . .
H17C H 0.3511 0.5407 -0.0155 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2239(6) 0.59313(14) 0.1196(2) 0.0159(9) Uani 1 1 d . . . . .
C19 C 0.2655(6) 0.63524(14) 0.1322(2) 0.0169(9) Uani 1 1 d . . . . .
H19 H 0.3838 0.6429 0.1484 0.020 Uiso 1 1 calc R U . . .
C20 C 0.1377(6) 0.66621(14) 0.1215(2) 0.0172(9) Uani 1 1 d . . . . .
H20 H 0.1684 0.6949 0.1298 0.021 Uiso 1 1 calc R U . . .
C21 C -0.0365(6) 0.65494(14) 0.0983(2) 0.0167(9) Uani 1 1 d . . . . .
C22 C -0.0783(6) 0.61321(14) 0.0841(3) 0.0195(10) Uani 1 1 d . . . . .
H22 H -0.1960 0.6055 0.0670 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0510(6) 0.58267(14) 0.0948(2) 0.0186(9) Uani 1 1 d . . . . .
H23 H 0.0208 0.5541 0.0850 0.022 Uiso 1 1 calc R U . . .
C24 C -0.3661(6) 0.67527(16) 0.0267(3) 0.0289(12) Uani 1 1 d . . . . .
H24A H -0.3105 0.6670 -0.0146 0.043 Uiso 1 1 calc R U . . .
H24B H -0.4521 0.6976 0.0130 0.043 Uiso 1 1 calc R U . . .
H24C H -0.4256 0.6509 0.0441 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8700(6) 0.48942(14) 0.4125(2) 0.0177(9) Uani 1 1 d . . . . .
H25A H 0.8283 0.4603 0.4095 0.027 Uiso 1 1 calc R U . . .
H25B H 0.8128 0.5047 0.4478 0.027 Uiso 1 1 calc R U . . .
H25C H 0.9976 0.4898 0.4265 0.027 Uiso 1 1 calc R U . . .
C26 C 0.8259(5) 0.51008(14) 0.3415(2) 0.0158(9) Uani 1 1 d . . . . .
C27 C 0.8193(6) 0.55409(13) 0.3351(2) 0.0153(9) Uani 1 1 d . . . . .
C28 C 0.8030(5) 0.57426(14) 0.2693(2) 0.0149(9) Uani 1 1 d . . . . .
C29 C 0.8139(7) 0.62094(14) 0.2648(3) 0.0234(10) Uani 1 1 d . . . . .
H29A H 0.7939 0.6296 0.2149 0.035 Uiso 1 1 calc R U . . .
H29B H 0.9307 0.6303 0.2865 0.035 Uiso 1 1 calc R U . . .
H29C H 0.7242 0.6336 0.2902 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8419(6) 0.58047(14) 0.4014(2) 0.0166(9) Uani 1 1 d . . . . .
C31 C 0.6958(6) 0.59979(14) 0.4242(2) 0.0178(9) Uani 1 1 d . . . . .
H31 H 0.5828 0.5958 0.3977 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7120(6) 0.62451(14) 0.4843(2) 0.0184(9) Uani 1 1 d . . . . .
H32 H 0.6117 0.6379 0.4983 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8764(6) 0.62973(14) 0.5241(2) 0.0167(9) Uani 1 1 d . . . . .
C34 C 1.0240(6) 0.61081(14) 0.5028(2) 0.0178(9) Uani 1 1 d . . . . .
H34 H 1.1366 0.6145 0.5299 0.021 Uiso 1 1 calc R U . . .
C35 C 1.0048(6) 0.58653(14) 0.4415(2) 0.0173(9) Uani 1 1 d . . . . .
H35 H 1.1057 0.5738 0.4267 0.021 Uiso 1 1 calc R U . . .
C36 C 1.0950(6) 0.65104(15) 0.6494(3) 0.0216(10) Uani 1 1 d . . . . .
H36A H 1.1074 0.6207 0.6574 0.032 Uiso 1 1 calc R U . . .
H36B H 1.1070 0.6656 0.6952 0.032 Uiso 1 1 calc R U . . .
H36C H 1.1866 0.6608 0.6222 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4025(6) 0.44996(15) 0.3462(3) 0.0202(10) Uani 1 1 d . . . . .
H37 H 0.4659 0.4645 0.3106 0.024 Uiso 1 1 calc R U . . .
C38 C 0.3979(7) 0.72253(17) 0.2989(3) 0.0299(12) Uani 1 1 d . . . . .
H38 H 0.4610 0.7353 0.3434 0.036 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5014(12) 4_475 ?
Ag1 S2 2.5495(13) . ?
Ag1 S1 2.5515(14) 3_665 ?
Ga1 O1 1.930(3) . ?
Ga1 O6 1.936(3) . ?
Ga1 O4 1.941(3) . ?
Ga1 O2 1.943(3) . ?
Ga1 O5 1.951(3) . ?
Ga1 O3 1.963(3) . ?
Cl1 O8 1.423(4) . ?
Cl1 O10 1.432(4) . ?
Cl1 O7 1.440(4) . ?
Cl1 O9 1.453(3) . ?
Cl2 C37 1.753(5) . ?
Cl3 C37 1.765(5) . ?
Cl4 C37 1.764(5) . ?
Cl5 C38 1.753(6) . ?
Cl6 C38 1.754(6) . ?
Cl7 C38 1.765(6) . ?
S1 C9 1.785(4) . ?
S1 C12 1.803(5) . ?
S1 Ag1 2.5515(14) 3_665 ?
S2 C21 1.771(4) . ?
S2 C24 1.800(5) . ?
S3 C33 1.779(5) . ?
S3 C36 1.786(5) . ?
S3 Ag1 2.5014(12) 4_676 ?
O1 C2 1.283(5) . ?
O2 C4 1.285(5) . ?
O3 C14 1.283(5) . ?
O4 C16 1.282(5) . ?
O5 C26 1.281(5) . ?
O6 C28 1.279(5) . ?
C1 C2 1.502(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.397(6) . ?
C3 C4 1.405(6) . ?
C3 C6 1.503(6) . ?
C4 C5 1.503(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.384(6) . ?
C6 C7 1.395(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C10 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.501(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.401(6) . ?
C15 C16 1.402(6) . ?
C15 C18 1.505(6) . ?
C16 C17 1.499(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.387(6) . ?
C18 C19 1.391(6) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.497(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.406(6) . ?
C27 C28 1.396(6) . ?
C27 C30 1.504(6) . ?
C28 C29 1.491(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.386(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.378(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 132.55(4) 4_475 . ?
S3 Ag1 S1 118.25(4) 4_475 3_665 ?
S2 Ag1 S1 102.95(4) . 3_665 ?
O1 Ga1 O6 176.57(13) . . ?
O1 Ga1 O4 95.47(13) . . ?
O6 Ga1 O4 87.77(13) . . ?
O1 Ga1 O2 89.86(13) . . ?
O6 Ga1 O2 91.29(13) . . ?
O4 Ga1 O2 89.70(13) . . ?
O1 Ga1 O5 88.11(13) . . ?
O6 Ga1 O5 88.58(13) . . ?
O4 Ga1 O5 174.78(12) . . ?
O2 Ga1 O5 94.11(13) . . ?
O1 Ga1 O3 87.60(13) . . ?
O6 Ga1 O3 91.37(13) . . ?
O4 Ga1 O3 88.29(13) . . ?
O2 Ga1 O3 176.60(13) . . ?
O5 Ga1 O3 88.07(13) . . ?
O8 Cl1 O10 110.1(3) . . ?
O8 Cl1 O7 110.0(2) . . ?
O10 Cl1 O7 109.5(2) . . ?
O8 Cl1 O9 108.4(2) . . ?
O10 Cl1 O9 109.6(2) . . ?
O7 Cl1 O9 109.1(2) . . ?
C9 S1 C12 101.1(2) . . ?
C9 S1 Ag1 105.21(16) . 3_665 ?
C12 S1 Ag1 102.12(18) . 3_665 ?
C21 S2 C24 102.2(2) . . ?
C21 S2 Ag1 115.74(15) . . ?
C24 S2 Ag1 103.00(18) . . ?
C33 S3 C36 103.6(2) . . ?
C33 S3 Ag1 102.12(15) . 4_676 ?
C36 S3 Ag1 110.06(16) . 4_676 ?
C2 O1 Ga1 127.8(3) . . ?
C4 O2 Ga1 127.9(3) . . ?
C14 O3 Ga1 125.9(3) . . ?
C16 O4 Ga1 125.8(3) . . ?
C26 O5 Ga1 125.9(3) . . ?
C28 O6 Ga1 125.4(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(4) . . ?
O1 C2 C1 112.6(4) . . ?
C3 C2 C1 122.5(4) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 C6 118.7(4) . . ?
C4 C3 C6 118.3(4) . . ?
O2 C4 C3 124.5(4) . . ?
O2 C4 C5 114.2(4) . . ?
C3 C4 C5 121.3(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.1(4) . . ?
C11 C6 C3 120.2(4) . . ?
C7 C6 C3 121.7(4) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 S1 120.1(4) . . ?
C10 C9 S1 119.5(4) . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C6 C11 C10 121.8(4) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 123.9(4) . . ?
O3 C14 C13 114.9(4) . . ?
C15 C14 C13 121.2(4) . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 C18 117.1(4) . . ?
C16 C15 C18 120.3(4) . . ?
O4 C16 C15 125.1(4) . . ?
O4 C16 C17 113.8(4) . . ?
C15 C16 C17 121.0(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.4(4) . . ?
C23 C18 C15 120.7(4) . . ?
C19 C18 C15 120.7(4) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 S2 121.8(4) . . ?
C20 C21 S2 118.4(3) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 124.4(4) . . ?
O5 C26 C25 114.5(4) . . ?
C27 C26 C25 121.1(4) . . ?
C28 C27 C26 122.2(4) . . ?
C28 C27 C30 118.6(4) . . ?
C26 C27 C30 119.0(4) . . ?
O6 C28 C27 124.8(4) . . ?
O6 C28 C29 114.5(4) . . ?
C27 C28 C29 120.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.0(4) . . ?
C35 C30 C27 122.0(4) . . ?
C31 C30 C27 120.0(4) . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 S3 116.0(3) . . ?
C34 C33 S3 123.6(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C30 C35 C34 121.5(4) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl4 110.9(3) . . ?
Cl2 C37 Cl3 110.5(3) . . ?
Cl4 C37 Cl3 108.9(3) . . ?
Cl2 C37 H37 108.8 . . ?
Cl4 C37 H37 108.8 . . ?
Cl3 C37 H37 108.8 . . ?
Cl5 C38 Cl6 110.9(3) . . ?
Cl5 C38 Cl7 110.6(3) . . ?
Cl6 C38 Cl7 109.9(3) . . ?
Cl5 C38 H38 108.4 . . ?
Cl6 C38 H38 108.4 . . ?
Cl7 C38 H38 108.4 . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1968732'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_6a                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        218 Ang**3
RESPONSE: The structure contains disordered solvent 
molecules that are centred around the -4 rotary 
inversion center.
They were treated with the SQUEEZE procedure 
as no satisfactory atomic model could be established.
The electron count of 52 inside the void would 
suggest the presence of four or more water 
molecules or an acetone molecule as the crystals 
were obtained from undried acetone.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 6a'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Co O6 S3'
_chemical_formula_sum            'C36 H39 Co O6 S3'
_chemical_formula_weight         722.78

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.703(4)
_cell_length_b                   17.703(4)
_cell_length_c                   46.013(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14420(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3590
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      19.33

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6313
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80739
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.232
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6620
_reflns_number_gt                5132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0579P)²+15.7868P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.49751(2) 0.49918(2) 0.08465(2) 0.02246(13) Uani 1 1 d . . . . .
S1 S 0.20333(5) 0.85851(5) -0.00692(2) 0.0439(3) Uani 1 1 d . . . . .
S2 S 0.25547(7) 0.09623(5) 0.17247(3) 0.0826(5) Uani 1 1 d . . . . .
S3 S 0.97681(6) 0.37637(7) 0.01918(3) 0.0723(4) Uani 1 1 d . . . . .
O1 O 0.44891(11) 0.58637(11) 0.09842(4) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.50119(11) 0.53261(11) 0.04609(5) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.50029(11) 0.46408(11) 0.12351(5) 0.0257(5) Uani 1 1 d . . . . .
O4 O 0.40386(11) 0.45465(11) 0.07666(5) 0.0288(5) Uani 1 1 d . . . . .
O5 O 0.58927(11) 0.54973(11) 0.09082(5) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.54305(11) 0.40844(11) 0.07257(5) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.38402(17) 0.70102(16) 0.09930(7) 0.0281(7) Uani 1 1 d . . . . .
H1A H 0.3844 0.6889 0.1201 0.042 Uiso 1 1 calc R U . . .
H1B H 0.3319 0.7091 0.0929 0.042 Uiso 1 1 calc R U . . .
H1C H 0.4135 0.7470 0.0959 0.042 Uiso 1 1 calc R U . . .
C2 C 0.41800(15) 0.63694(15) 0.08256(7) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.41685(16) 0.63711(16) 0.05221(7) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.46114(17) 0.58676(16) 0.03581(7) 0.0257(7) Uani 1 1 d . . . . .
C5 C 0.4680(2) 0.59568(18) 0.00350(7) 0.0340(8) Uani 1 1 d . . . . .
H5A H 0.5171 0.5762 -0.0029 0.051 Uiso 1 1 calc R U . . .
H5B H 0.4639 0.6493 -0.0016 0.051 Uiso 1 1 calc R U . . .
H5C H 0.4275 0.5673 -0.0061 0.051 Uiso 1 1 calc R U . . .
C6 C 0.36664(17) 0.69213(16) 0.03668(7) 0.0266(7) Uani 1 1 d . . . . .
C7 C 0.38520(19) 0.76804(17) 0.03268(8) 0.0367(8) Uani 1 1 d . . . . .
H7 H 0.4323 0.7864 0.0396 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3362(2) 0.81708(19) 0.01873(8) 0.0406(9) Uani 1 1 d . . . . .
H8 H 0.3507 0.8681 0.0157 0.049 Uiso 1 1 calc R U . . .
C9 C 0.26608(18) 0.79254(18) 0.00917(7) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.24700(18) 0.71744(18) 0.01302(8) 0.0336(8) Uani 1 1 d . . . . .
H10 H 0.1994 0.6995 0.0065 0.040 Uiso 1 1 calc R U . . .
C11 C 0.29676(17) 0.66850(17) 0.02635(7) 0.0299(7) Uani 1 1 d . . . . .
H11 H 0.2828 0.6170 0.0285 0.036 Uiso 1 1 calc R U . . .
C12 C 0.15679(19) 0.8028(2) -0.03420(9) 0.0468(10) Uani 1 1 d . . . . .
H12A H 0.1943 0.7725 -0.0447 0.070 Uiso 1 1 calc R U . . .
H12B H 0.1307 0.8363 -0.0479 0.070 Uiso 1 1 calc R U . . .
H12C H 0.1200 0.7692 -0.0249 0.070 Uiso 1 1 calc R U . . .
C13 C 0.47487(19) 0.38983(18) 0.16454(7) 0.0355(8) Uani 1 1 d . . . . .
H13A H 0.4972 0.3392 0.1652 0.053 Uiso 1 1 calc R U . . .
H13B H 0.4277 0.3901 0.1757 0.053 Uiso 1 1 calc R U . . .
H13C H 0.5102 0.4263 0.1730 0.053 Uiso 1 1 calc R U . . .
C14 C 0.45867(16) 0.41105(16) 0.13349(7) 0.0272(7) Uani 1 1 d . . . . .
C15 C 0.40137(17) 0.37397(16) 0.11803(8) 0.0296(7) Uani 1 1 d . . . . .
C16 C 0.37581(17) 0.40031(16) 0.09112(8) 0.0293(8) Uani 1 1 d . . . . .
C17 C 0.30794(19) 0.36505(18) 0.07650(9) 0.0461(10) Uani 1 1 d . . . . .
H17A H 0.2805 0.4038 0.0656 0.069 Uiso 1 1 calc R U . . .
H17B H 0.2746 0.3431 0.0913 0.069 Uiso 1 1 calc R U . . .
H17C H 0.3248 0.3253 0.0632 0.069 Uiso 1 1 calc R U . . .
C18 C 0.36451(17) 0.30526(17) 0.13142(8) 0.0348(8) Uani 1 1 d . . . . .
C19 C 0.3037(2) 0.3096(2) 0.15064(11) 0.0676(15) Uani 1 1 d . . . . .
H19 H 0.2838 0.3578 0.1556 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2719(3) 0.2454(2) 0.16260(12) 0.0756(17) Uani 1 1 d . . . . .
H20 H 0.2313 0.2500 0.1760 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2985(2) 0.17451(19) 0.15524(10) 0.0503(11) Uani 1 1 d . . . . .
C22 C 0.35767(17) 0.16895(17) 0.13576(8) 0.0314(8) Uani 1 1 d . . . . .
H22 H 0.3762 0.1207 0.1302 0.038 Uiso 1 1 calc R U . . .
C23 C 0.38990(17) 0.23409(16) 0.12438(8) 0.0294(7) Uani 1 1 d . . . . .
H23 H 0.4310 0.2293 0.1112 0.035 Uiso 1 1 calc R U . . .
C24 C 0.30470(19) 0.01789(18) 0.15847(9) 0.0431(9) Uani 1 1 d . . . . .
H24A H 0.2965 0.0147 0.1374 0.065 Uiso 1 1 calc R U . . .
H24B H 0.2862 -0.0284 0.1678 0.065 Uiso 1 1 calc R U . . .
H24C H 0.3588 0.0237 0.1624 0.065 Uiso 1 1 calc R U . . .
C25 C 0.71535(18) 0.58454(18) 0.08591(8) 0.0360(8) Uani 1 1 d . . . . .
H25A H 0.7292 0.6076 0.0673 0.054 Uiso 1 1 calc R U . . .
H25B H 0.7595 0.5592 0.0942 0.054 Uiso 1 1 calc R U . . .
H25C H 0.6977 0.6238 0.0993 0.054 Uiso 1 1 calc R U . . .
C26 C 0.65337(17) 0.52773(17) 0.08113(7) 0.0271(7) Uani 1 1 d . . . . .
C27 C 0.66787(17) 0.45894(17) 0.06773(7) 0.0298(7) Uani 1 1 d . . . . .
C28 C 0.61258(17) 0.40201(17) 0.06522(7) 0.0267(7) Uani 1 1 d . . . . .
C29 C 0.63297(18) 0.32531(17) 0.05342(7) 0.0322(8) Uani 1 1 d . . . . .
H29A H 0.5873 0.2943 0.0519 0.048 Uiso 1 1 calc R U . . .
H29B H 0.6689 0.3007 0.0666 0.048 Uiso 1 1 calc R U . . .
H29C H 0.6559 0.3309 0.0342 0.048 Uiso 1 1 calc R U . . .
C30 C 0.74531(18) 0.44229(18) 0.05603(8) 0.0373(8) Uani 1 1 d . . . . .
C31 C 0.7976(2) 0.4006(2) 0.07158(10) 0.0483(10) Uani 1 1 d . . . . .
H31A H 0.7856 0.3842 0.0907 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8682(2) 0.3822(2) 0.05955(11) 0.0533(12) Uani 1 1 d . . . . .
H32A H 0.9031 0.3531 0.0705 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8870(2) 0.4060(2) 0.03207(11) 0.0521(11) Uani 1 1 d . . . . .
C34 C 0.8370(2) 0.4497(2) 0.01666(10) 0.0497(10) Uani 1 1 d . . . . .
H34A H 0.8502 0.4680 -0.0021 0.060 Uiso 1 1 calc R U . . .
C35 C 0.76690(18) 0.4670(2) 0.02864(9) 0.0406(9) Uani 1 1 d . . . . .
H35A H 0.7326 0.4967 0.0177 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9776(3) 0.4046(3) -0.01845(12) 0.0803(16) Uani 1 1 d . . . . .
H36A H 0.9352 0.3807 -0.0286 0.120 Uiso 1 1 calc R U . . .
H36B H 1.0252 0.3888 -0.0274 0.120 Uiso 1 1 calc R U . . .
H36C H 0.9727 0.4596 -0.0197 0.120 Uiso 1 1 calc R U . . .


_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
Co1 O2 1.872(2) . ?
Co1 O4 1.872(2) . ?
Co1 O5 1.876(2) . ?
Co1 O1 1.877(2) . ?
Co1 O6 1.881(2) . ?
Co1 O3 1.894(2) . ?
S1 C9 1.774(3) . ?
S1 C12 1.796(4) . ?
S2 C24 1.760(3) . ?
S2 C21 1.769(4) . ?
S3 C33 1.776(4) . ?
S3 C36 1.802(6) . ?
O1 C2 1.278(3) . ?
O2 C4 1.283(3) . ?
O3 C14 1.279(3) . ?
O4 C16 1.271(4) . ?
O5 C26 1.280(4) . ?
O6 C28 1.282(3) . ?
C1 C2 1.497(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.397(4) . ?
C3 C4 1.407(4) . ?
C3 C6 1.500(4) . ?
C4 C5 1.500(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.390(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(4) . ?
C15 C16 1.398(5) . ?
C15 C18 1.512(4) . ?
C16 C17 1.512(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.376(4) . ?
C18 C19 1.395(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.505(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.389(4) . ?
C27 C28 1.410(4) . ?
C27 C30 1.502(4) . ?
C28 C29 1.506(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.383(5) . ?
C30 C35 1.388(5) . ?
C31 C32 1.405(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.373(6) . ?
C34 C35 1.392(5) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O2 Co1 O4 88.72(9) . . ?
O2 Co1 O5 87.84(9) . . ?
O4 Co1 O5 175.73(9) . . ?
O2 Co1 O1 94.35(9) . . ?
O4 Co1 O1 90.38(8) . . ?
O5 Co1 O1 87.34(8) . . ?
O2 Co1 O6 88.56(9) . . ?
O4 Co1 O6 87.82(9) . . ?
O5 Co1 O6 94.64(8) . . ?
O1 Co1 O6 176.54(9) . . ?
O2 Co1 O3 176.44(9) . . ?
O4 Co1 O3 94.03(9) . . ?
O5 Co1 O3 89.50(9) . . ?
O1 Co1 O3 87.89(9) . . ?
O6 Co1 O3 89.29(9) . . ?
C9 S1 C12 102.56(16) . . ?
C24 S2 C21 103.86(17) . . ?
C33 S3 C36 104.2(2) . . ?
C2 O1 Co1 125.4(2) . . ?
C4 O2 Co1 124.5(2) . . ?
C14 O3 Co1 124.4(2) . . ?
C16 O4 Co1 124.2(2) . . ?
C26 O5 Co1 124.75(19) . . ?
C28 O6 Co1 124.43(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.4(3) . . ?
O1 C2 C1 114.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 C6 119.1(3) . . ?
C4 C3 C6 119.1(3) . . ?
O2 C4 C3 125.7(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 120.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.0(3) . . ?
C11 C6 C3 119.7(3) . . ?
C7 C6 C3 123.3(3) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 S1 122.2(3) . . ?
C8 C9 S1 119.1(3) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 122.1(3) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 125.4(3) . . ?
O3 C14 C13 114.5(3) . . ?
C15 C14 C13 120.2(3) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 C18 119.3(3) . . ?
C14 C15 C18 118.8(3) . . ?
O4 C16 C15 126.1(3) . . ?
O4 C16 C17 113.0(3) . . ?
C15 C16 C17 120.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 116.9(3) . . ?
C23 C18 C15 120.0(3) . . ?
C19 C18 C15 123.1(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 S2 124.2(3) . . ?
C20 C21 S2 117.0(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 122.5(3) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 125.8(3) . . ?
O5 C26 C25 113.1(3) . . ?
C27 C26 C25 121.1(3) . . ?
C26 C27 C28 122.3(3) . . ?
C26 C27 C30 120.0(3) . . ?
C28 C27 C30 117.7(3) . . ?
O6 C28 C27 125.6(3) . . ?
O6 C28 C29 113.9(3) . . ?
C27 C28 C29 120.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.0(3) . . ?
C31 C30 C27 122.0(4) . . ?
C35 C30 C27 121.0(3) . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 S3 124.8(4) . . ?
C32 C33 S3 115.7(3) . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C30 C35 C34 122.4(4) . . ?
C30 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1968735'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8b'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ag Al Cl O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Al Cl7 O10 S3'
_chemical_formula_weight         1136.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6805(7)
_cell_length_b                   31.867(3)
_cell_length_c                   19.0168(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.514(2)
_cell_angle_gamma                90
_cell_volume                     4614.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6098
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.40

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69783
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.255
_diffrn_reflns_theta_max         29.749
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13106
_reflns_number_gt                8957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0453P)²+5.3262P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13106
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.11490(4) 0.76549(2) 0.04938(2) 0.01981(7) Uani 1 1 d . . . . .
Al1 Al 0.69733(14) 0.49953(3) 0.19406(5) 0.0124(2) Uani 1 1 d . . . . .
Cl1 Cl 0.37467(12) 0.77979(3) 0.03087(5) 0.02090(19) Uani 1 1 d . . . . .
Cl2 Cl 0.50399(13) 0.40167(3) 0.36852(6) 0.0281(2) Uani 1 1 d . . . . .
Cl3 Cl 0.40779(14) 0.48233(3) 0.42248(5) 0.0311(2) Uani 1 1 d . . . . .
Cl4 Cl 0.18166(13) 0.44295(3) 0.30845(5) 0.0246(2) Uani 1 1 d . . . . .
Cl5 Cl 0.34298(16) 0.67126(3) 0.31729(6) 0.0368(3) Uani 1 1 d . . . . .
Cl6 Cl 0.54793(16) 0.72293(4) 0.23369(6) 0.0405(3) Uani 1 1 d . . . . .
Cl7 Cl 0.21949(17) 0.75422(4) 0.27109(7) 0.0426(3) Uani 1 1 d . . . . .
S1 S 1.19102(14) 0.24241(3) 0.08504(5) 0.0223(2) Uani 1 1 d . . . . .
S2 S -0.19829(12) 0.69390(3) 0.09512(5) 0.01960(19) Uani 1 1 d . . . . .
S3 S 0.88791(12) 0.66221(3) 0.60187(4) 0.01608(18) Uani 1 1 d . . . . .
O1 O 0.6131(3) 0.44467(7) 0.18265(12) 0.0142(5) Uani 1 1 d . . . . .
O2 O 0.9004(3) 0.48382(7) 0.15502(12) 0.0144(5) Uani 1 1 d . . . . .
O3 O 0.4881(3) 0.51370(7) 0.23033(12) 0.0145(5) Uani 1 1 d . . . . .
O4 O 0.5928(3) 0.51744(7) 0.10440(12) 0.0153(5) Uani 1 1 d . . . . .
O5 O 0.7963(3) 0.48544(7) 0.28731(12) 0.0144(5) Uani 1 1 d . . . . .
O6 O 0.7823(3) 0.55416(7) 0.21025(12) 0.0143(5) Uani 1 1 d . . . . .
O7 O 0.3781(4) 0.75859(9) -0.03645(15) 0.0309(7) Uani 1 1 d . . . . .
O8 O 0.3451(4) 0.82385(9) 0.01866(19) 0.0415(8) Uani 1 1 d . . . . .
O9 O 0.2327(3) 0.76288(8) 0.06521(14) 0.0222(6) Uani 1 1 d . . . . .
O10 O 0.5386(4) 0.77307(10) 0.07464(16) 0.0350(7) Uani 1 1 d . . . . .
C1 C 0.5877(5) 0.37150(10) 0.1760(2) 0.0200(8) Uani 1 1 d . . . . .
H1A H 0.5245 0.3734 0.2174 0.030 Uiso 1 1 calc R U . . .
H1B H 0.6663 0.3472 0.1811 0.030 Uiso 1 1 calc R U . . .
H1C H 0.5032 0.3683 0.1330 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6938(5) 0.41080(10) 0.17047(17) 0.0138(7) Uani 1 1 d . . . . .
C3 C 0.8647(5) 0.40979(10) 0.15167(17) 0.0140(7) Uani 1 1 d . . . . .
C4 C 0.9569(5) 0.44741(10) 0.14165(18) 0.0151(7) Uani 1 1 d . . . . .
C5 C 1.1296(5) 0.44693(11) 0.1124(2) 0.0191(7) Uani 1 1 d . . . . .
H5A H 1.1433 0.4731 0.0867 0.029 Uiso 1 1 calc R U . . .
H5B H 1.1323 0.4231 0.0799 0.029 Uiso 1 1 calc R U . . .
H5C H 1.2257 0.4442 0.1514 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9450(4) 0.36836(10) 0.13612(18) 0.0142(7) Uani 1 1 d . . . . .
C7 C 1.0874(5) 0.35142(11) 0.18104(19) 0.0181(7) Uani 1 1 d . . . . .
H7 H 1.1345 0.3664 0.2223 0.022 Uiso 1 1 calc R U . . .
C8 C 1.1608(5) 0.31298(11) 0.16612(19) 0.0186(7) Uani 1 1 d . . . . .
H8 H 1.2574 0.3019 0.1968 0.022 Uiso 1 1 calc R U . . .
C9 C 1.0916(5) 0.29106(10) 0.10603(19) 0.0179(7) Uani 1 1 d . . . . .
C10 C 0.9499(5) 0.30696(11) 0.06069(19) 0.0177(7) Uani 1 1 d . . . . .
H10 H 0.9023 0.2917 0.0198 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8788(5) 0.34554(11) 0.07606(19) 0.0176(7) Uani 1 1 d . . . . .
H11 H 0.7830 0.3566 0.0449 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0469(6) 0.20492(12) 0.1181(2) 0.0304(10) Uani 1 1 d . . . . .
H12A H 1.0578 0.2069 0.1699 0.046 Uiso 1 1 calc R U . . .
H12B H 1.0790 0.1766 0.1046 0.046 Uiso 1 1 calc R U . . .
H12C H 0.9254 0.2108 0.0979 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2475(5) 0.55399(11) 0.25725(19) 0.0194(7) Uani 1 1 d . . . . .
H13A H 0.2956 0.5464 0.3059 0.029 Uiso 1 1 calc R U . . .
H13B H 0.1364 0.5391 0.2439 0.029 Uiso 1 1 calc R U . . .
H13C H 0.2269 0.5843 0.2544 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3752(4) 0.54191(10) 0.20776(18) 0.0137(7) Uani 1 1 d . . . . .
C15 C 0.3650(5) 0.55993(10) 0.13939(18) 0.0155(7) Uani 1 1 d . . . . .
C16 C 0.4713(5) 0.54473(10) 0.08994(18) 0.0150(7) Uani 1 1 d . . . . .
C17 C 0.4415(5) 0.55868(11) 0.01403(18) 0.0212(8) Uani 1 1 d . . . . .
H17A H 0.5548 0.5620 -0.0038 0.032 Uiso 1 1 calc R U . . .
H17B H 0.3788 0.5855 0.0107 0.032 Uiso 1 1 calc R U . . .
H17C H 0.3712 0.5376 -0.0145 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2293(5) 0.59298(10) 0.11995(18) 0.0155(7) Uani 1 1 d . . . . .
C19 C 0.2689(5) 0.63556(10) 0.13193(19) 0.0175(7) Uani 1 1 d . . . . .
H19 H 0.3866 0.6436 0.1480 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1406(5) 0.66615(10) 0.12093(19) 0.0182(7) Uani 1 1 d . . . . .
H20 H 0.1704 0.6948 0.1291 0.022 Uiso 1 1 calc R U . . .
C21 C -0.0316(5) 0.65480(10) 0.09794(18) 0.0166(7) Uani 1 1 d . . . . .
C22 C -0.0736(5) 0.61283(10) 0.0841(2) 0.0190(7) Uani 1 1 d . . . . .
H22 H -0.1910 0.6050 0.0673 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0571(5) 0.58241(11) 0.09492(19) 0.0190(7) Uani 1 1 d . . . . .
H23 H 0.0279 0.5539 0.0850 0.023 Uiso 1 1 calc R U . . .
C24 C -0.3622(5) 0.67482(12) 0.0259(2) 0.0296(9) Uani 1 1 d . . . . .
H24A H -0.3059 0.6672 -0.0157 0.044 Uiso 1 1 calc R U . . .
H24B H -0.4496 0.6968 0.0128 0.044 Uiso 1 1 calc R U . . .
H24C H -0.4201 0.6501 0.0429 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8704(5) 0.48873(11) 0.41111(18) 0.0186(7) Uani 1 1 d . . . . .
H25A H 0.8207 0.4604 0.4088 0.028 Uiso 1 1 calc R U . . .
H25B H 0.8215 0.5049 0.4477 0.028 Uiso 1 1 calc R U . . .
H25C H 0.9983 0.4871 0.4228 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8254(4) 0.50996(10) 0.34053(18) 0.0143(7) Uani 1 1 d . . . . .
C27 C 0.8219(5) 0.55432(10) 0.33584(18) 0.0147(7) Uani 1 1 d . . . . .
C28 C 0.8048(4) 0.57383(10) 0.26877(18) 0.0147(7) Uani 1 1 d . . . . .
C29 C 0.8198(6) 0.62066(10) 0.2635(2) 0.0241(9) Uani 1 1 d . . . . .
H29A H 0.9359 0.6296 0.2860 0.036 Uiso 1 1 calc R U . . .
H29B H 0.7289 0.6340 0.2876 0.036 Uiso 1 1 calc R U . . .
H29C H 0.8043 0.6290 0.2135 0.036 Uiso 1 1 calc R U . . .
C30 C 0.8435(5) 0.58043(10) 0.40179(18) 0.0152(7) Uani 1 1 d . . . . .
C31 C 0.6993(5) 0.60025(11) 0.42437(19) 0.0182(7) Uani 1 1 d . . . . .
H31 H 0.5866 0.5967 0.3978 0.022 Uiso 1 1 calc R U . . .
C32 C 0.7162(5) 0.62507(10) 0.48486(19) 0.0176(7) Uani 1 1 d . . . . .
H32 H 0.6162 0.6387 0.4989 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8799(5) 0.62990(10) 0.52477(18) 0.0152(7) Uani 1 1 d . . . . .
C34 C 1.0263(5) 0.61050(10) 0.50310(18) 0.0171(7) Uani 1 1 d . . . . .
H34 H 1.1387 0.6139 0.5300 0.020 Uiso 1 1 calc R U . . .
C35 C 1.0076(5) 0.58620(11) 0.44197(18) 0.0173(7) Uani 1 1 d . . . . .
H35 H 1.1081 0.5732 0.4272 0.021 Uiso 1 1 calc R U . . .
C36 C 1.1005(5) 0.65118(12) 0.65005(19) 0.0219(8) Uani 1 1 d . . . . .
H36A H 1.1088 0.6212 0.6617 0.033 Uiso 1 1 calc R U . . .
H36B H 1.1166 0.6677 0.6939 0.033 Uiso 1 1 calc R U . . .
H36C H 1.1919 0.6586 0.6208 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4017(5) 0.45030(11) 0.34635(19) 0.0204(8) Uani 1 1 d . . . . .
H37 H 0.4665 0.4648 0.3110 0.024 Uiso 1 1 calc R U . . .
C38 C 0.4066(6) 0.72304(13) 0.2991(2) 0.0306(9) Uani 1 1 d . . . . .
H38 H 0.4702 0.7354 0.3436 0.037 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5097(9) 4_475 ?
Ag1 S2 2.5530(9) . ?
Ag1 S1 2.5590(10) 3_665 ?
Al1 O1 1.867(2) . ?
Al1 O6 1.871(2) . ?
Al1 O4 1.876(2) . ?
Al1 O2 1.881(3) . ?
Al1 O3 1.885(3) . ?
Al1 O5 1.890(2) . ?
Cl1 O10 1.432(3) . ?
Cl1 O8 1.436(3) . ?
Cl1 O9 1.446(3) . ?
Cl1 O7 1.451(3) . ?
Cl2 C37 1.764(4) . ?
Cl3 C37 1.767(4) . ?
Cl4 C37 1.764(4) . ?
Cl5 C38 1.768(4) . ?
Cl6 C38 1.755(4) . ?
Cl7 C38 1.771(4) . ?
S1 C9 1.796(3) . ?
S1 C12 1.797(4) . ?
S1 Ag1 2.5590(10) 3_665 ?
S2 C21 1.782(4) . ?
S2 C24 1.804(4) . ?
S3 C33 1.786(3) . ?
S3 C36 1.799(4) . ?
S3 Ag1 2.5097(9) 4_676 ?
O1 C2 1.281(4) . ?
O2 C4 1.276(4) . ?
O3 C14 1.283(4) . ?
O4 C16 1.279(4) . ?
O5 C26 1.275(4) . ?
O6 C28 1.269(4) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.405(5) . ?
C3 C4 1.418(5) . ?
C3 C6 1.503(4) . ?
C4 C5 1.504(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.393(5) . ?
C6 C7 1.405(5) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.414(5) . ?
C15 C16 1.409(5) . ?
C15 C18 1.494(5) . ?
C16 C17 1.499(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.387(5) . ?
C18 C19 1.403(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.503(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(4) . ?
C27 C28 1.410(5) . ?
C27 C30 1.496(5) . ?
C28 C29 1.501(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.391(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 132.40(3) 4_475 . ?
S3 Ag1 S1 118.46(3) 4_475 3_665 ?
S2 Ag1 S1 102.58(3) . 3_665 ?
O1 Al1 O6 177.22(12) . . ?
O1 Al1 O4 94.51(11) . . ?
O6 Al1 O4 88.00(11) . . ?
O1 Al1 O2 89.86(11) . . ?
O6 Al1 O2 91.33(11) . . ?
O4 Al1 O2 90.03(11) . . ?
O1 Al1 O3 88.15(11) . . ?
O6 Al1 O3 90.73(11) . . ?
O4 Al1 O3 88.62(11) . . ?
O2 Al1 O3 177.49(12) . . ?
O1 Al1 O5 88.69(11) . . ?
O6 Al1 O5 88.73(11) . . ?
O4 Al1 O5 175.51(11) . . ?
O2 Al1 O5 93.13(11) . . ?
O3 Al1 O5 88.34(11) . . ?
O10 Cl1 O8 110.4(2) . . ?
O10 Cl1 O9 109.84(18) . . ?
O8 Cl1 O9 108.95(17) . . ?
O10 Cl1 O7 109.11(18) . . ?
O8 Cl1 O7 109.46(19) . . ?
O9 Cl1 O7 109.07(17) . . ?
C9 S1 C12 101.35(18) . . ?
C9 S1 Ag1 104.99(12) . 3_665 ?
C12 S1 Ag1 102.33(14) . 3_665 ?
C21 S2 C24 102.48(18) . . ?
C21 S2 Ag1 115.08(12) . . ?
C24 S2 Ag1 103.57(13) . . ?
C33 S3 C36 103.71(17) . . ?
C33 S3 Ag1 101.84(11) . 4_676 ?
C36 S3 Ag1 109.99(13) . 4_676 ?
C2 O1 Al1 129.9(2) . . ?
C4 O2 Al1 129.9(2) . . ?
C14 O3 Al1 128.1(2) . . ?
C16 O4 Al1 128.0(2) . . ?
C26 O5 Al1 127.3(2) . . ?
C28 O6 Al1 127.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.8(3) . . ?
O1 C2 C1 114.2(3) . . ?
C3 C2 C1 122.1(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 C6 119.4(3) . . ?
C4 C3 C6 119.4(3) . . ?
O2 C4 C3 123.6(3) . . ?
O2 C4 C5 115.0(3) . . ?
C3 C4 C5 121.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 118.0(3) . . ?
C11 C6 C3 120.3(3) . . ?
C7 C6 C3 121.7(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 S1 119.4(3) . . ?
C10 C9 S1 119.8(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 123.1(3) . . ?
O3 C14 C13 116.1(3) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 C18 121.6(3) . . ?
C14 C15 C18 117.8(3) . . ?
O4 C16 C15 124.1(3) . . ?
O4 C16 C17 115.1(3) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 117.9(3) . . ?
C23 C18 C15 121.1(3) . . ?
C19 C18 C15 120.8(3) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 S2 118.6(3) . . ?
C22 C21 S2 121.2(3) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C18 C23 C22 121.2(3) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 124.2(3) . . ?
O5 C26 C25 115.4(3) . . ?
C27 C26 C25 120.4(3) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 C30 120.0(3) . . ?
C26 C27 C30 120.2(3) . . ?
O6 C28 C27 124.2(3) . . ?
O6 C28 C29 115.8(3) . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.0(3) . . ?
C31 C30 C27 120.4(3) . . ?
C35 C30 C27 121.7(3) . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 S3 116.3(3) . . ?
C34 C33 S3 123.8(3) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl4 110.7(2) . . ?
Cl2 C37 Cl3 110.4(2) . . ?
Cl4 C37 Cl3 109.4(2) . . ?
Cl2 C37 H37 108.7 . . ?
Cl4 C37 H37 108.7 . . ?
Cl3 C37 H37 108.7 . . ?
Cl6 C38 Cl5 110.4(2) . . ?
Cl6 C38 Cl7 109.9(2) . . ?
Cl5 C38 Cl7 110.4(2) . . ?
Cl6 C38 H38 108.7 . . ?
Cl5 C38 H38 108.7 . . ?
Cl7 C38 H38 108.7 . . ?

_refine_diff_density_max         1.717
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8f
_database_code_depnum_ccdc_archive 'CCDC 1968739'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8f'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H39 Ag Al0.55 Cl Ga0.45 O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Al0.55 Cl7 Ga0.45 O10 S3'
_chemical_formula_weight         1156.01

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6934(9)
_cell_length_b                   31.866(4)
_cell_length_c                   19.046(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.751(2)
_cell_angle_gamma                90
_cell_volume                     4626.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3716
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.294
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68006
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12305
_reflns_number_gt                8400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 The resolution was slightly limited using OMIT to reach a complete dataset.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0296P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12305
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.11678(3) 0.76563(2) 0.04949(2) 0.01708(6) Uani 1 1 d . . . . .
Ga1 Ga 0.69608(6) 0.49895(2) 0.19307(2) 0.01094(16) Uani 0.447(2) 1 d . . P A 1
Al1 Al 0.69608(6) 0.49895(2) 0.19307(2) 0.01094(16) Uani 0.553(2) 1 d . . P A 2
Cl1 Cl 0.37246(9) 0.77981(2) 0.03062(4) 0.01734(15) Uani 1 1 d . . . . .
Cl2 Cl 0.50395(10) 0.40159(2) 0.36834(5) 0.02537(18) Uani 1 1 d . . . . .
Cl3 Cl 0.40799(11) 0.48206(3) 0.42252(4) 0.02886(19) Uani 1 1 d . . . . .
Cl4 Cl 0.18045(10) 0.44267(2) 0.30896(4) 0.02234(17) Uani 1 1 d . . . . .
Cl5 Cl 0.34085(12) 0.67112(3) 0.31743(5) 0.0310(2) Uani 1 1 d . . . . .
Cl6 Cl 0.54479(11) 0.72278(3) 0.23386(5) 0.0329(2) Uani 1 1 d . . . . .
Cl7 Cl 0.21607(12) 0.75380(3) 0.27103(5) 0.0339(2) Uani 1 1 d . . . . .
S1 S 1.19439(10) 0.24235(2) 0.08466(4) 0.01651(16) Uani 1 1 d . . . . .
S2 S -0.19866(10) 0.69408(2) 0.09587(4) 0.01685(16) Uani 1 1 d . . . . .
S3 S 0.88697(9) 0.66211(2) 0.60144(4) 0.01392(15) Uani 1 1 d . . . . .
O1 O 0.6109(2) 0.44318(6) 0.18213(10) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.9011(2) 0.48326(6) 0.15359(10) 0.0145(4) Uani 1 1 d . . . . .
O3 O 0.4820(2) 0.51297(6) 0.23029(10) 0.0136(4) Uani 1 1 d . . . . .
O4 O 0.5892(3) 0.51725(6) 0.10248(10) 0.0147(4) Uani 1 1 d . . . . .
O5 O 0.7968(2) 0.48497(6) 0.28831(10) 0.0138(4) Uani 1 1 d . . . . .
O6 O 0.7820(3) 0.55461(6) 0.20978(10) 0.0142(4) Uani 1 1 d . . . . .
O7 O 0.3755(3) 0.75872(7) -0.03608(12) 0.0256(5) Uani 1 1 d . . . . .
O8 O 0.3435(3) 0.82380(7) 0.01864(14) 0.0334(6) Uani 1 1 d . . . . .
O9 O 0.2305(3) 0.76295(6) 0.06538(11) 0.0205(5) Uani 1 1 d . . . . .
O10 O 0.5359(3) 0.77294(7) 0.07519(12) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.5918(4) 0.37002(9) 0.17639(16) 0.0191(7) Uani 1 1 d . . . . .
H1A H 0.5274 0.3721 0.2173 0.029 Uiso 1 1 calc R U . . .
H1B H 0.6721 0.3460 0.1826 0.029 Uiso 1 1 calc R U . . .
H1C H 0.5087 0.3662 0.1332 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6957(4) 0.40987(9) 0.17036(15) 0.0137(6) Uani 1 1 d . . . . .
C3 C 0.8661(4) 0.40911(8) 0.15169(15) 0.0123(6) Uani 1 1 d . . . . .
C4 C 0.9571(4) 0.44668(9) 0.14135(15) 0.0127(6) Uani 1 1 d . . . . .
C5 C 1.1301(4) 0.44590(9) 0.11217(17) 0.0192(7) Uani 1 1 d . . . . .
H5A H 1.1474 0.4727 0.0888 0.029 Uiso 1 1 calc R U . . .
H5B H 1.1294 0.4230 0.0777 0.029 Uiso 1 1 calc R U . . .
H5C H 1.2256 0.4415 0.1510 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9475(4) 0.36783(9) 0.13615(15) 0.0137(6) Uani 1 1 d . . . . .
C7 C 1.0885(4) 0.35098(9) 0.18100(16) 0.0152(6) Uani 1 1 d . . . . .
H7 H 1.1349 0.3659 0.2225 0.018 Uiso 1 1 calc R U . . .
C8 C 1.1629(4) 0.31270(9) 0.16624(16) 0.0172(6) Uani 1 1 d . . . . .
H8 H 1.2591 0.3017 0.1972 0.021 Uiso 1 1 calc R U . . .
C9 C 1.0944(4) 0.29079(9) 0.10552(15) 0.0138(6) Uani 1 1 d . . . . .
C10 C 0.9537(4) 0.30684(9) 0.06074(15) 0.0148(6) Uani 1 1 d . . . . .
H10 H 0.9060 0.2916 0.0197 0.018 Uiso 1 1 calc R U . . .
C11 C 0.8828(4) 0.34511(9) 0.07584(15) 0.0144(6) Uani 1 1 d . . . . .
H11 H 0.7876 0.3562 0.0443 0.017 Uiso 1 1 calc R U . . .
C12 C 1.0495(4) 0.20458(9) 0.11749(17) 0.0219(7) Uani 1 1 d . . . . .
H12A H 1.0612 0.2063 0.1693 0.033 Uiso 1 1 calc R U . . .
H12B H 1.0808 0.1763 0.1035 0.033 Uiso 1 1 calc R U . . .
H12C H 0.9280 0.2107 0.0975 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2443(4) 0.55377(9) 0.25656(16) 0.0188(7) Uani 1 1 d . . . . .
H13A H 0.1319 0.5396 0.2425 0.028 Uiso 1 1 calc R U . . .
H13B H 0.2267 0.5842 0.2546 0.028 Uiso 1 1 calc R U . . .
H13C H 0.2913 0.5455 0.3050 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3718(4) 0.54143(8) 0.20679(15) 0.0139(6) Uani 1 1 d . . . . .
C15 C 0.3625(4) 0.55962(8) 0.13903(15) 0.0136(6) Uani 1 1 d . . . . .
C16 C 0.4667(4) 0.54468(9) 0.08941(15) 0.0135(6) Uani 1 1 d . . . . .
C17 C 0.4362(4) 0.55931(9) 0.01373(15) 0.0189(7) Uani 1 1 d . . . . .
H17A H 0.5492 0.5630 -0.0038 0.028 Uiso 1 1 calc R U . . .
H17B H 0.3730 0.5861 0.0110 0.028 Uiso 1 1 calc R U . . .
H17C H 0.3665 0.5384 -0.0154 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2270(4) 0.59299(9) 0.12006(15) 0.0136(6) Uani 1 1 d . . . . .
C19 C 0.2668(4) 0.63526(9) 0.13237(15) 0.0149(6) Uani 1 1 d . . . . .
H19 H 0.3845 0.6431 0.1487 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1394(4) 0.66599(9) 0.12143(15) 0.0163(6) Uani 1 1 d . . . . .
H20 H 0.1697 0.6946 0.1296 0.020 Uiso 1 1 calc R U . . .
C21 C -0.0332(4) 0.65478(9) 0.09846(15) 0.0139(6) Uani 1 1 d . . . . .
C22 C -0.0761(4) 0.61290(9) 0.08448(16) 0.0174(6) Uani 1 1 d . . . . .
H22 H -0.1938 0.6052 0.0679 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0542(4) 0.58238(9) 0.09483(15) 0.0160(6) Uani 1 1 d . . . . .
H23 H 0.0249 0.5539 0.0845 0.019 Uiso 1 1 calc R U . . .
C24 C -0.3639(4) 0.67510(10) 0.02685(18) 0.0236(7) Uani 1 1 d . . . . .
H24A H -0.3081 0.6665 -0.0142 0.035 Uiso 1 1 calc R U . . .
H24B H -0.4488 0.6975 0.0128 0.035 Uiso 1 1 calc R U . . .
H24C H -0.4244 0.6510 0.0445 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8690(4) 0.48899(9) 0.41172(15) 0.0175(6) Uani 1 1 d . . . . .
H25A H 0.8264 0.4600 0.4086 0.026 Uiso 1 1 calc R U . . .
H25B H 0.8131 0.5042 0.4474 0.026 Uiso 1 1 calc R U . . .
H25C H 0.9965 0.4891 0.4253 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8244(4) 0.51009(9) 0.34085(15) 0.0139(6) Uani 1 1 d . . . . .
C27 C 0.8199(4) 0.55414(9) 0.33553(15) 0.0137(6) Uani 1 1 d . . . . .
C28 C 0.8037(4) 0.57400(9) 0.26917(15) 0.0136(6) Uani 1 1 d . . . . .
C29 C 0.8159(4) 0.62082(9) 0.26384(16) 0.0207(7) Uani 1 1 d . . . . .
H29A H 0.7852 0.6294 0.2143 0.031 Uiso 1 1 calc R U . . .
H29B H 0.9360 0.6298 0.2810 0.031 Uiso 1 1 calc R U . . .
H29C H 0.7346 0.6339 0.2927 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8421(4) 0.58027(8) 0.40140(15) 0.0138(6) Uani 1 1 d . . . . .
C31 C 0.6978(4) 0.60018(9) 0.42440(15) 0.0147(6) Uani 1 1 d . . . . .
H31 H 0.5850 0.5966 0.3978 0.018 Uiso 1 1 calc R U . . .
C32 C 0.7142(4) 0.62477(9) 0.48444(15) 0.0150(6) Uani 1 1 d . . . . .
H32 H 0.6142 0.6382 0.4985 0.018 Uiso 1 1 calc R U . . .
C33 C 0.8792(4) 0.62981(8) 0.52471(15) 0.0133(6) Uani 1 1 d . . . . .
C34 C 1.0245(4) 0.61042(9) 0.50292(15) 0.0145(6) Uani 1 1 d . . . . .
H34 H 1.1370 0.6138 0.5298 0.017 Uiso 1 1 calc R U . . .
C35 C 1.0053(4) 0.58615(9) 0.44207(15) 0.0162(6) Uani 1 1 d . . . . .
H35 H 1.1058 0.5732 0.4276 0.019 Uiso 1 1 calc R U . . .
C36 C 1.0996(4) 0.65100(9) 0.64984(16) 0.0192(7) Uani 1 1 d . . . . .
H36A H 1.1084 0.6210 0.6609 0.029 Uiso 1 1 calc R U . . .
H36B H 1.1153 0.6672 0.6940 0.029 Uiso 1 1 calc R U . . .
H36C H 1.1909 0.6588 0.6210 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4005(4) 0.45009(9) 0.34644(16) 0.0173(6) Uani 1 1 d . . . . .
H37 H 0.4642 0.4647 0.3110 0.021 Uiso 1 1 calc R U . . .
C38 C 0.4027(4) 0.72298(10) 0.29896(17) 0.0246(7) Uani 1 1 d . . . . .
H38 H 0.4661 0.7355 0.3433 0.030 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5046(8) 4_475 ?
Ag1 S2 2.5546(8) . ?
Ag1 S1 2.5570(9) 3_665 ?
Ga1 O1 1.896(2) . ?
Ga1 O4 1.900(2) . ?
Ga1 O2 1.9034(19) . ?
Ga1 O6 1.905(2) . ?
Ga1 O5 1.926(2) . ?
Ga1 O3 1.9314(19) . ?
Cl1 O8 1.433(2) . ?
Cl1 O10 1.436(2) . ?
Cl1 O7 1.440(2) . ?
Cl1 O9 1.454(2) . ?
Cl2 C37 1.762(3) . ?
Cl3 C37 1.766(3) . ?
Cl4 C37 1.762(3) . ?
Cl5 C38 1.768(3) . ?
Cl6 C38 1.760(3) . ?
Cl7 C38 1.761(3) . ?
S1 C9 1.793(3) . ?
S1 C12 1.808(3) . ?
S1 Ag1 2.5570(9) 3_665 ?
S2 C21 1.781(3) . ?
S2 C24 1.805(3) . ?
S3 C33 1.782(3) . ?
S3 C36 1.801(3) . ?
S3 Ag1 2.5046(8) 4_676 ?
O1 C2 1.281(3) . ?
O2 C4 1.275(3) . ?
O3 C14 1.280(3) . ?
O4 C16 1.285(3) . ?
O5 C26 1.277(3) . ?
O6 C28 1.280(3) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(4) . ?
C3 C4 1.414(4) . ?
C3 C6 1.503(4) . ?
C4 C5 1.510(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.392(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.408(4) . ?
C15 C16 1.403(4) . ?
C15 C18 1.498(4) . ?
C16 C17 1.503(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.393(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.506(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.408(4) . ?
C27 C28 1.404(4) . ?
C27 C30 1.496(4) . ?
C28 C29 1.499(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.397(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 132.39(3) 4_475 . ?
S3 Ag1 S1 118.35(2) 4_475 3_665 ?
S2 Ag1 S1 102.80(3) . 3_665 ?
O1 Ga1 O4 95.01(9) . . ?
O1 Ga1 O2 90.16(8) . . ?
O4 Ga1 O2 90.12(8) . . ?
O1 Ga1 O6 176.71(9) . . ?
O4 Ga1 O6 87.93(8) . . ?
O2 Ga1 O6 91.33(8) . . ?
O1 Ga1 O5 88.62(8) . . ?
O4 Ga1 O5 174.84(8) . . ?
O2 Ga1 O5 93.55(9) . . ?
O6 Ga1 O5 88.36(8) . . ?
O1 Ga1 O3 87.60(8) . . ?
O4 Ga1 O3 88.64(8) . . ?
O2 Ga1 O3 177.33(9) . . ?
O6 Ga1 O3 90.99(8) . . ?
O5 Ga1 O3 87.84(8) . . ?
O8 Cl1 O10 110.38(15) . . ?
O8 Cl1 O7 109.67(15) . . ?
O10 Cl1 O7 109.47(14) . . ?
O8 Cl1 O9 108.90(13) . . ?
O10 Cl1 O9 109.02(14) . . ?
O7 Cl1 O9 109.38(13) . . ?
C9 S1 C12 101.16(13) . . ?
C9 S1 Ag1 104.93(10) . 3_665 ?
C12 S1 Ag1 101.98(11) . 3_665 ?
C21 S2 C24 102.41(14) . . ?
C21 S2 Ag1 115.37(10) . . ?
C24 S2 Ag1 103.26(10) . . ?
C33 S3 C36 103.53(14) . . ?
C33 S3 Ag1 102.10(9) . 4_676 ?
C36 S3 Ag1 110.13(10) . 4_676 ?
C2 O1 Ga1 128.29(18) . . ?
C4 O2 Ga1 129.10(18) . . ?
C14 O3 Ga1 126.35(18) . . ?
C16 O4 Ga1 126.94(18) . . ?
C26 O5 Ga1 126.63(18) . . ?
C28 O6 Ga1 126.75(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(3) . . ?
O1 C2 C1 113.3(2) . . ?
C3 C2 C1 121.7(3) . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 C6 119.5(2) . . ?
C4 C3 C6 119.1(2) . . ?
O2 C4 C3 124.2(2) . . ?
O2 C4 C5 114.7(2) . . ?
C3 C4 C5 121.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.8(3) . . ?
C11 C6 C3 120.4(3) . . ?
C7 C6 C3 121.8(3) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 S1 120.4(2) . . ?
C8 C9 S1 119.4(2) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 124.2(3) . . ?
O3 C14 C13 115.0(3) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 C18 121.4(3) . . ?
C14 C15 C18 117.5(3) . . ?
O4 C16 C15 124.9(3) . . ?
O4 C16 C17 114.4(2) . . ?
C15 C16 C17 120.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.1(3) . . ?
C23 C18 C15 120.7(3) . . ?
C19 C18 C15 121.0(3) . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 S2 118.5(2) . . ?
C22 C21 S2 121.3(2) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 124.7(3) . . ?
O5 C26 C25 114.6(2) . . ?
C27 C26 C25 120.7(3) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 C30 119.4(2) . . ?
C26 C27 C30 119.7(3) . . ?
O6 C28 C27 124.3(3) . . ?
O6 C28 C29 115.0(2) . . ?
C27 C28 C29 120.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.2(3) . . ?
C35 C30 C27 122.2(3) . . ?
C31 C30 C27 120.6(3) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 S3 124.2(2) . . ?
C32 C33 S3 116.3(2) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C30 121.7(3) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl4 110.90(16) . . ?
Cl2 C37 Cl3 110.37(16) . . ?
Cl4 C37 Cl3 109.44(16) . . ?
Cl2 C37 H37 108.7 . . ?
Cl4 C37 H37 108.7 . . ?
Cl3 C37 H37 108.7 . . ?
Cl6 C38 Cl7 110.34(18) . . ?
Cl6 C38 Cl5 110.25(17) . . ?
Cl7 C38 Cl5 110.56(18) . . ?
Cl6 C38 H38 108.5 . . ?
Cl7 C38 H38 108.5 . . ?
Cl5 C38 H38 108.5 . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1968734'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_8a                  
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From S1              2.60 eA-3  
RESPONSE: This residual density corresponds to a disorder of the ligand molecule that contains S1. 
The refinement of a disordered SCH3 group was attempted and leads to a second conformation of the SCH3 group with an occupation of about 10%.
That model does not converge if an anisotropic refinement of the majority CH3 group is attempted.
Thus we decided to report the structure model without disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 8a'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Ag Cl Co O10 S3, 2(C H Cl3)'
_chemical_formula_sum            'C38 H41 Ag Cl7 Co O10 S3'
_chemical_formula_weight         1168.84

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.6747(9)
_cell_length_b                   31.666(4)
_cell_length_c                   18.994(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.898(2)
_cell_angle_gamma                90
_cell_volume                     4582.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6675
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.59

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.388
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70088
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.257
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13620
_reflns_number_gt                10008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0565P)²+3.8789P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13620
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1137
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ag1 Ag -0.10822(3) 0.76491(2) 0.04739(2) 0.02042(7) Uani 1 1 d . . . . .
Co1 Co 0.69814(5) 0.50104(2) 0.19671(2) 0.01041(9) Uani 1 1 d . . . . .
Cl1 Cl 0.37943(10) 0.77909(2) 0.02810(4) 0.02148(16) Uani 1 1 d . . . . .
Cl2 Cl 0.50306(11) 0.40108(3) 0.36912(5) 0.02806(19) Uani 1 1 d . . . . .
Cl3 Cl 0.41350(12) 0.48309(3) 0.42142(5) 0.03024(19) Uani 1 1 d . . . . .
Cl4 Cl 0.18561(10) 0.44381(3) 0.30863(4) 0.02364(17) Uani 1 1 d . . . . .
Cl5 Cl 0.35324(14) 0.67199(3) 0.31613(5) 0.0374(2) Uani 1 1 d . . . . .
Cl6 Cl 0.55942(14) 0.72359(4) 0.23188(5) 0.0411(2) Uani 1 1 d . . . . .
Cl7 Cl 0.23153(15) 0.75543(3) 0.27033(6) 0.0445(3) Uani 1 1 d . . . . .
S1 S 1.18192(12) 0.24364(3) 0.08649(5) 0.02349(18) Uani 1 1 d . . . . .
S2 S -0.19301(11) 0.69316(2) 0.09311(4) 0.01964(16) Uani 1 1 d . . . . .
S3 S 0.89230(10) 0.66260(2) 0.60024(4) 0.01586(15) Uani 1 1 d . . . . .
O1 O 0.6006(3) 0.44677(6) 0.18466(11) 0.0131(4) Uani 1 1 d . . . . .
O2 O 0.9075(3) 0.48656(6) 0.15948(10) 0.0123(4) Uani 1 1 d . . . . .
O3 O 0.4957(3) 0.51665(6) 0.23681(10) 0.0130(4) Uani 1 1 d . . . . .
O4 O 0.6050(3) 0.51699(6) 0.10438(10) 0.0131(4) Uani 1 1 d . . . . .
O5 O 0.7952(3) 0.48413(6) 0.28808(11) 0.0128(4) Uani 1 1 d . . . . .
O6 O 0.7787(3) 0.55661(6) 0.20869(11) 0.0132(4) Uani 1 1 d . . . . .
O7 O 0.3846(4) 0.75751(9) -0.03820(14) 0.0315(6) Uani 1 1 d . . . . .
O8 O 0.3491(4) 0.82317(8) 0.01536(17) 0.0405(7) Uani 1 1 d . . . . .
O9 O 0.2388(3) 0.76177(8) 0.06375(13) 0.0260(5) Uani 1 1 d . . . . .
O10 O 0.5417(3) 0.77347(10) 0.07227(15) 0.0376(7) Uani 1 1 d . . . . .
C1 C 0.5783(4) 0.37364(10) 0.17556(17) 0.0190(6) Uani 1 1 d . . . . .
H1A H 0.4976 0.3771 0.2114 0.028 Uiso 1 1 calc R U . . .
H1B H 0.6571 0.3498 0.1886 0.028 Uiso 1 1 calc R U . . .
H1C H 0.5110 0.3682 0.1293 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6849(4) 0.41339(9) 0.17160(15) 0.0132(5) Uani 1 1 d . . . . .
C3 C 0.8590(4) 0.41219(9) 0.15352(15) 0.0131(5) Uani 1 1 d . . . . .
C4 C 0.9549(4) 0.44939(9) 0.14523(15) 0.0129(5) Uani 1 1 d . . . . .
C5 C 1.1280(4) 0.44764(10) 0.11495(17) 0.0177(6) Uani 1 1 d . . . . .
H5A H 1.1512 0.4750 0.0940 0.027 Uiso 1 1 calc R U . . .
H5B H 1.1228 0.4257 0.0784 0.027 Uiso 1 1 calc R U . . .
H5C H 1.2222 0.4410 0.1529 0.027 Uiso 1 1 calc R U . . .
C6 C 0.9364(4) 0.37042(9) 0.13746(16) 0.0136(6) Uani 1 1 d . . . . .
C7 C 1.0760(4) 0.35299(10) 0.18243(16) 0.0177(6) Uani 1 1 d . . . . .
H7 H 1.1221 0.3680 0.2238 0.021 Uiso 1 1 calc R U . . .
C8 C 1.1485(4) 0.31431(10) 0.16781(17) 0.0188(6) Uani 1 1 d . . . . .
H8 H 1.2432 0.3030 0.1989 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0816(4) 0.29204(9) 0.10723(16) 0.0175(6) Uani 1 1 d . . . . .
C10 C 0.9423(4) 0.30886(10) 0.06242(16) 0.0183(6) Uani 1 1 d . . . . .
H10 H 0.8950 0.2936 0.0215 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8721(4) 0.34774(10) 0.07712(16) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.7785 0.3591 0.0455 0.020 Uiso 1 1 calc R U . . .
C12 C 1.0385(6) 0.20568(11) 0.1195(2) 0.0325(8) Uani 1 1 d . . . . .
H12A H 1.0437 0.2086 0.1711 0.049 Uiso 1 1 calc R U . . .
H12B H 1.0754 0.1771 0.1080 0.049 Uiso 1 1 calc R U . . .
H12C H 0.9180 0.2105 0.0976 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2469(4) 0.55538(10) 0.25679(17) 0.0187(6) Uani 1 1 d . . . . .
H13A H 0.1332 0.5429 0.2388 0.028 Uiso 1 1 calc R U . . .
H13B H 0.2362 0.5862 0.2576 0.028 Uiso 1 1 calc R U . . .
H13C H 0.2835 0.5450 0.3049 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3816(4) 0.54304(9) 0.20913(16) 0.0138(6) Uani 1 1 d . . . . .
C15 C 0.3732(4) 0.55950(9) 0.14020(15) 0.0129(5) Uani 1 1 d . . . . .
C16 C 0.4799(4) 0.54385(9) 0.09111(15) 0.0138(6) Uani 1 1 d . . . . .
C17 C 0.4487(4) 0.55730(10) 0.01458(15) 0.0187(6) Uani 1 1 d . . . . .
H17A H 0.5578 0.5545 -0.0070 0.028 Uiso 1 1 calc R U . . .
H17B H 0.4100 0.5868 0.0118 0.028 Uiso 1 1 calc R U . . .
H17C H 0.3579 0.5394 -0.0109 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2361(4) 0.59240(9) 0.11922(15) 0.0148(6) Uani 1 1 d . . . . .
C19 C 0.2747(4) 0.63500(9) 0.13118(16) 0.0164(6) Uani 1 1 d . . . . .
H19 H 0.3919 0.6432 0.1473 0.020 Uiso 1 1 calc R U . . .
C20 C 0.1452(4) 0.66572(9) 0.12000(17) 0.0180(6) Uani 1 1 d . . . . .
H20 H 0.1735 0.6946 0.1286 0.022 Uiso 1 1 calc R U . . .
C21 C -0.0259(4) 0.65387(9) 0.09620(16) 0.0154(6) Uani 1 1 d . . . . .
C22 C -0.0663(4) 0.61193(10) 0.08232(16) 0.0171(6) Uani 1 1 d . . . . .
H22 H -0.1830 0.6040 0.0650 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0639(4) 0.58133(9) 0.09366(16) 0.0165(6) Uani 1 1 d . . . . .
H23 H 0.0354 0.5526 0.0839 0.020 Uiso 1 1 calc R U . . .
C24 C -0.3549(4) 0.67381(11) 0.0237(2) 0.0291(8) Uani 1 1 d . . . . .
H24A H -0.2973 0.6663 -0.0179 0.044 Uiso 1 1 calc R U . . .
H24B H -0.4426 0.6958 0.0108 0.044 Uiso 1 1 calc R U . . .
H24C H -0.4126 0.6488 0.0407 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8753(4) 0.48841(10) 0.41049(16) 0.0172(6) Uani 1 1 d . . . . .
H25A H 0.8352 0.4590 0.4074 0.026 Uiso 1 1 calc R U . . .
H25B H 0.8184 0.5032 0.4469 0.026 Uiso 1 1 calc R U . . .
H25C H 1.0029 0.4891 0.4231 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8284(4) 0.50974(9) 0.34004(15) 0.0121(5) Uani 1 1 d . . . . .
C27 C 0.8266(4) 0.55395(9) 0.33500(15) 0.0130(5) Uani 1 1 d . . . . .
C28 C 0.8085(4) 0.57441(9) 0.26890(16) 0.0140(6) Uani 1 1 d . . . . .
C29 C 0.8313(5) 0.62144(9) 0.26491(17) 0.0206(7) Uani 1 1 d . . . . .
H29A H 0.8246 0.6301 0.2151 0.031 Uiso 1 1 calc R U . . .
H29B H 0.9459 0.6294 0.2898 0.031 Uiso 1 1 calc R U . . .
H29C H 0.7382 0.6355 0.2872 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8496(4) 0.58019(9) 0.40097(15) 0.0138(6) Uani 1 1 d . . . . .
C31 C 0.7043(4) 0.60034(10) 0.42394(16) 0.0159(6) Uani 1 1 d . . . . .
H31 H 0.5920 0.5969 0.3975 0.019 Uiso 1 1 calc R U . . .
C32 C 0.7211(4) 0.62522(10) 0.48451(16) 0.0176(6) Uani 1 1 d . . . . .
H32 H 0.6213 0.6389 0.4992 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8845(4) 0.63001(9) 0.52347(15) 0.0148(6) Uani 1 1 d . . . . .
C34 C 1.0317(4) 0.61057(10) 0.50176(16) 0.0162(6) Uani 1 1 d . . . . .
H34 H 1.1438 0.6142 0.5282 0.019 Uiso 1 1 calc R U . . .
C35 C 1.0125(4) 0.58570(10) 0.44067(16) 0.0175(6) Uani 1 1 d . . . . .
H35 H 1.1127 0.5723 0.4259 0.021 Uiso 1 1 calc R U . . .
C36 C 1.1033(4) 0.65148(11) 0.64795(17) 0.0223(7) Uani 1 1 d . . . . .
H36A H 1.1131 0.6211 0.6578 0.033 Uiso 1 1 calc R U . . .
H36B H 1.1166 0.6672 0.6927 0.033 Uiso 1 1 calc R U . . .
H36C H 1.1954 0.6600 0.6194 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4065(4) 0.45007(10) 0.34613(16) 0.0181(6) Uani 1 1 d . . . . .
H37 H 0.4734 0.4639 0.3104 0.022 Uiso 1 1 calc R U . . .
C38 C 0.4165(5) 0.72393(12) 0.29739(19) 0.0297(8) Uani 1 1 d . . . . .
H38 H 0.4799 0.7364 0.3416 0.036 Uiso 1 1 calc R U . . .


_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
Ag1 S3 2.5050(8) 4_475 ?
Ag1 S2 2.5446(9) . ?
Ag1 S1 2.5523(10) 3_665 ?
Co1 O6 1.870(2) . ?
Co1 O3 1.877(2) . ?
Co1 O1 1.878(2) . ?
Co1 O4 1.881(2) . ?
Co1 O5 1.882(2) . ?
Co1 O2 1.888(2) . ?
Cl1 O10 1.427(3) . ?
Cl1 O8 1.431(3) . ?
Cl1 O7 1.437(3) . ?
Cl1 O9 1.449(2) . ?
Cl2 C37 1.752(3) . ?
Cl3 C37 1.767(3) . ?
Cl4 C37 1.769(3) . ?
Cl5 C38 1.763(4) . ?
Cl6 C38 1.755(4) . ?
Cl7 C38 1.760(4) . ?
S1 C9 1.781(3) . ?
S1 C12 1.793(4) . ?
S1 Ag1 2.5523(10) 3_665 ?
S2 C21 1.783(3) . ?
S2 C24 1.806(4) . ?
S3 C33 1.781(3) . ?
S3 C36 1.793(3) . ?
S3 Ag1 2.5050(8) 4_676 ?
O1 C2 1.279(3) . ?
O2 C4 1.271(3) . ?
O3 C14 1.278(3) . ?
O4 C16 1.285(3) . ?
O5 C26 1.279(3) . ?
O6 C28 1.271(3) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.419(4) . ?
C3 C4 1.408(4) . ?
C3 C6 1.496(4) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.392(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.403(4) . ?
C15 C16 1.403(4) . ?
C15 C18 1.500(4) . ?
C16 C17 1.506(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.394(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.403(4) . ?
C27 C28 1.405(4) . ?
C27 C30 1.496(4) . ?
C28 C29 1.502(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.392(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38 1.0000 . ?

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
S3 Ag1 S2 132.03(3) 4_475 . ?
S3 Ag1 S1 119.07(3) 4_475 3_665 ?
S2 Ag1 S1 102.13(3) . 3_665 ?
O6 Co1 O3 88.88(9) . . ?
O6 Co1 O1 175.83(9) . . ?
O3 Co1 O1 87.32(9) . . ?
O6 Co1 O4 86.78(9) . . ?
O3 Co1 O4 93.86(9) . . ?
O1 Co1 O4 91.77(9) . . ?
O6 Co1 O5 93.85(9) . . ?
O3 Co1 O5 87.47(9) . . ?
O1 Co1 O5 87.69(9) . . ?
O4 Co1 O5 178.54(9) . . ?
O6 Co1 O2 89.45(9) . . ?
O3 Co1 O2 177.60(9) . . ?
O1 Co1 O2 94.40(9) . . ?
O4 Co1 O2 87.77(9) . . ?
O5 Co1 O2 90.92(9) . . ?
O10 Cl1 O8 109.50(19) . . ?
O10 Cl1 O7 109.98(16) . . ?
O8 Cl1 O7 109.67(18) . . ?
O10 Cl1 O9 108.94(17) . . ?
O8 Cl1 O9 109.46(15) . . ?
O7 Cl1 O9 109.28(16) . . ?
C9 S1 C12 101.51(16) . . ?
C9 S1 Ag1 105.17(11) . 3_665 ?
C12 S1 Ag1 101.87(13) . 3_665 ?
C21 S2 C24 102.48(16) . . ?
C21 S2 Ag1 114.96(10) . . ?
C24 S2 Ag1 103.64(12) . . ?
C33 S3 C36 103.86(15) . . ?
C33 S3 Ag1 101.80(10) . 4_676 ?
C36 S3 Ag1 109.91(12) . 4_676 ?
C2 O1 Co1 125.21(19) . . ?
C4 O2 Co1 125.67(19) . . ?
C14 O3 Co1 124.44(19) . . ?
C16 O4 Co1 123.49(18) . . ?
C26 O5 Co1 123.45(19) . . ?
C28 O6 Co1 123.24(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.6(3) . . ?
O1 C2 C1 113.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 C6 119.4(3) . . ?
C2 C3 C6 118.8(3) . . ?
O2 C4 C3 125.8(3) . . ?
O2 C4 C5 113.7(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.9(3) . . ?
C11 C6 C3 120.9(3) . . ?
C7 C6 C3 121.1(3) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 S1 121.0(2) . . ?
C8 C9 S1 119.5(2) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
O3 C14 C15 125.4(3) . . ?
O3 C14 C13 114.1(3) . . ?
C15 C14 C13 120.5(3) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 C18 117.3(3) . . ?
C16 C15 C18 121.0(3) . . ?
O4 C16 C15 125.8(3) . . ?
O4 C16 C17 113.9(3) . . ?
C15 C16 C17 120.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.2(3) . . ?
C19 C18 C15 120.0(3) . . ?
C23 C18 C15 121.5(3) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 S2 121.4(2) . . ?
C20 C21 S2 118.1(2) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 125.5(3) . . ?
O5 C26 C25 114.0(3) . . ?
C27 C26 C25 120.5(3) . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 C30 119.9(3) . . ?
C28 C27 C30 118.8(3) . . ?
O6 C28 C27 126.0(3) . . ?
O6 C28 C29 113.8(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.1(3) . . ?
C35 C30 C27 122.1(3) . . ?
C31 C30 C27 119.8(3) . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 S3 116.1(2) . . ?
C34 C33 S3 123.4(2) . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 121.3(3) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
S3 C36 H36A 109.5 . . ?
S3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2 C37 Cl3 110.56(17) . . ?
Cl2 C37 Cl4 110.95(17) . . ?
Cl3 C37 Cl4 109.07(17) . . ?
Cl2 C37 H37 108.7 . . ?
Cl3 C37 H37 108.7 . . ?
Cl4 C37 H37 108.7 . . ?
Cl6 C38 Cl7 110.3(2) . . ?
Cl6 C38 Cl5 110.4(2) . . ?
Cl7 C38 Cl5 110.8(2) . . ?
Cl6 C38 H38 108.4 . . ?
Cl7 C38 H38 108.4 . . ?
Cl5 C38 H38 108.4 . . ?

_refine_diff_density_max         3.104
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-2

