# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cu_dwj227_0m
_database_code_depnum_ccdc_archive 'CCDC 1859804'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 '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                   7.1311(2)
_cell_length_b                   8.3942(3)
_cell_length_c                   17.2693(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.931(2)
_cell_angle_gamma                90
_cell_volume                     1028.20(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4290
_cell_measurement_theta_min      5.15
_cell_measurement_theta_max      66.43

_exptl_crystal_description       cut-plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.289
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6792
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.150
_diffrn_reflns_theta_max         66.576
_diffrn_reflns_theta_full        66.576
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1808
_reflns_number_gt                1685
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0485P)²+0.4539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         1808
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
S1 S 0.22568(6) 1.02895(5) 0.29396(2) 0.02574(16) Uani 1 1 d . . . . .
S2 S 0.32354(6) 1.22361(5) 0.35552(2) 0.02497(16) Uani 1 1 d . . . . .
C1 C 0.2938(2) 0.8618(2) 0.35931(10) 0.0245(4) Uani 1 1 d . . . . .
H1B H 0.2954 0.7641 0.3273 0.029 Uiso 1 1 calc R U . . .
H1A H 0.4246 0.8807 0.3828 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1744(2) 0.8298(2) 0.42397(10) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.2438(2) 0.8632(2) 0.49891(10) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.3605 0.9178 0.5085 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1456(3) 0.8183(2) 0.56218(10) 0.0269(4) Uani 1 1 d . . . . .
H4 H 0.1964 0.8448 0.6136 0.032 Uiso 1 1 calc R U . . .
C5 C -0.0214(3) 0.7372(2) 0.55117(10) 0.0226(4) Uani 1 1 d . . . . .
C6 C -0.1023(2) 0.70404(19) 0.47349(10) 0.0206(4) Uani 1 1 d . . . . .
C7 C -0.0050(2) 0.7527(2) 0.40957(10) 0.0200(4) Uani 1 1 d . . . . .
C8 C -0.0866(3) 0.7176(2) 0.33274(10) 0.0252(4) Uani 1 1 d . . . . .
H8 H -0.0245 0.7515 0.2895 0.030 Uiso 1 1 calc R U . . .
C9 C -0.2530(3) 0.6359(2) 0.31999(11) 0.0297(4) Uani 1 1 d . . . . .
H9 H -0.3050 0.6131 0.2683 0.036 Uiso 1 1 calc R U . . .
C10 C -0.3470(3) 0.5857(2) 0.38337(12) 0.0307(4) Uani 1 1 d . . . . .
H10 H -0.4615 0.5276 0.3743 0.037 Uiso 1 1 calc R U . . .
C11 C -0.2748(3) 0.6199(2) 0.45766(11) 0.0266(4) Uani 1 1 d . . . . .
H11 H -0.3414 0.5868 0.4998 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1093(3) 0.6749(2) 0.62028(10) 0.0273(4) Uani 1 1 d . . . . .
H12A H -0.0142 0.6809 0.6662 0.033 Uiso 1 1 calc R U . . .
H12B H -0.1397 0.5609 0.6111 0.033 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 C1 1.8343(18) . ?
S1 S2 2.0333(6) . ?
S2 C12 1.8348(19) 3_576 ?
C1 C2 1.497(2) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C3 1.366(2) . ?
C2 C7 1.432(2) . ?
C3 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.432(2) . ?
C5 C12 1.498(2) . ?
C6 C7 1.423(2) . ?
C6 C11 1.420(2) . ?
C7 C8 1.424(2) . ?
C8 C9 1.369(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 S2 1.8349(18) 3_576 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
C1 S1 S2 103.77(6) . . ?
C12 S2 S1 104.08(7) 3_576 . ?
C2 C1 S1 117.49(12) . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
H1B C1 H1A 107.2 . . ?
C3 C2 C7 119.12(16) . . ?
C3 C2 C1 119.45(16) . . ?
C7 C2 C1 121.23(15) . . ?
C2 C3 C4 121.30(16) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.39(16) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.20(16) . . ?
C4 C5 C12 119.53(16) . . ?
C6 C5 C12 121.13(16) . . ?
C7 C6 C11 118.39(16) . . ?
C7 C6 C5 119.29(16) . . ?
C11 C6 C5 122.29(16) . . ?
C6 C7 C8 118.59(16) . . ?
C6 C7 C2 119.57(15) . . ?
C8 C7 C2 121.81(16) . . ?
C9 C8 C7 121.18(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.02(17) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.38(17) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 121.42(17) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C5 C12 S2 116.50(13) . 3_576 ?
C5 C12 H12A 108.2 . . ?
S2 C12 H12A 108.2 3_576 . ?
C5 C12 H12B 108.2 . . ?
S2 C12 H12B 108.2 3_576 . ?
H12A C12 H12B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 S1 C1 C2 78.99(14) . . . . ?
S1 C1 C2 C3 -108.56(17) . . . . ?
S1 C1 C2 C7 76.62(19) . . . . ?
C7 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C3 C4 -172.63(16) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C3 C4 C5 C12 172.77(17) . . . . ?
C4 C5 C6 C7 1.6(2) . . . . ?
C12 C5 C6 C7 -174.15(15) . . . . ?
C4 C5 C6 C11 179.75(17) . . . . ?
C12 C5 C6 C11 4.0(3) . . . . ?
C11 C6 C7 C8 1.2(2) . . . . ?
C5 C6 C7 C8 179.48(15) . . . . ?
C11 C6 C7 C2 -176.53(15) . . . . ?
C5 C6 C7 C2 1.7(2) . . . . ?
C3 C2 C7 C6 -3.6(2) . . . . ?
C1 C2 C7 C6 171.19(15) . . . . ?
C3 C2 C7 C8 178.69(17) . . . . ?
C1 C2 C7 C8 -6.5(2) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C2 C7 C8 C9 176.27(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C6 -1.1(3) . . . . ?
C7 C6 C11 C10 0.0(3) . . . . ?
C5 C6 C11 C10 -178.17(17) . . . . ?
C4 C5 C12 S2 108.79(18) . . . 3_576 ?
C6 C5 C12 S2 -75.5(2) . . . 3_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B S1 0.99 2.87 3.8415(19) 167.0 2_545

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_dwj228o_b
_database_code_depnum_ccdc_archive 'CCDC 1859805'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 S4'
_chemical_formula_weight         436.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   10.8663(5)
_cell_length_b                   8.5571(3)
_cell_length_c                   22.5617(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2097.88(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1948
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      65.68

_exptl_crystal_description       cut-plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.204
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7433
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.918
_diffrn_reflns_theta_max         66.546
_diffrn_reflns_theta_full        66.546
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1802
_reflns_number_gt                1550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.928

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0959P)²+5.7268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 621 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.43(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1802
_refine_ls_number_parameters     127
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.020
_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 0.4081(2) 0.4847(3) 0.72287(9) 0.0754(9) Uani 1 1 d . . . . .
S2 S 0.4067(2) 0.4995(3) 0.27551(10) 0.0761(9) Uani 1 1 d . . . . .
C1 C 0.3800(11) 0.3220(12) 0.6732(5) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.4430 0.2412 0.6814 0.087 Uiso 1 1 calc R U . . .
H1B H 0.2991 0.2765 0.6836 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3803(7) 0.3523(9) 0.6086(4) 0.0449(18) Uani 1 1 d . . . . .
C3 C 0.2920(8) 0.4626(10) 0.5880(5) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.2425 0.5173 0.6158 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2779(7) 0.4896(8) 0.5311(4) 0.0562(19) Uani 1 1 d . . . . .
H4A H 0.2204 0.5658 0.5180 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3463(5) 0.4078(6) 0.4908(4) 0.0431(16) Uani 1 1 d . . . . .
C6 C 0.4387(6) 0.3004(7) 0.5048(5) 0.0495(19) Uani 1 1 d . . . . .
C7 C 0.4539(8) 0.2774(10) 0.5713(4) 0.059(2) Uani 1 1 d . . . . .
H7A H 0.5160 0.2096 0.5861 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5063(7) 0.2175(11) 0.4652(4) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.5693 0.1475 0.4775 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4799(8) 0.2391(12) 0.4093(4) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.5284 0.1822 0.3817 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3883(7) 0.3366(9) 0.3848(4) 0.0494(19) Uani 1 1 d . . . . .
C11 C 0.3268(8) 0.4234(10) 0.4246(4) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.2687 0.4977 0.4106 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3655(11) 0.3288(11) 0.3197(4) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.2768 0.3078 0.3135 0.081 Uiso 1 1 calc R U . . .
H12B H 0.4112 0.2379 0.3038 0.081 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 C1 1.813(10) . ?
S1 S1 2.014(5) 2_665 ?
S2 C12 1.824(9) . ?
S2 S2 2.027(5) 2_665 ?
C1 C2 1.479(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.326(12) . ?
C2 C3 1.424(12) . ?
C3 C4 1.313(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(9) . ?
C5 C11 1.515(12) . ?
C6 C8 1.357(12) . ?
C6 C7 1.522(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.308(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.410(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.343(12) . ?
C10 C12 1.493(12) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
C1 S1 S1 105.5(4) . 2_665 ?
C12 S2 S2 104.4(4) . 2_665 ?
C2 C1 S1 118.3(7) . . ?
C2 C1 H1A 107.7 . . ?
S1 C1 H1A 107.7 . . ?
C2 C1 H1B 107.7 . . ?
S1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C7 C2 C3 121.3(8) . . ?
C7 C2 C1 122.8(9) . . ?
C3 C2 C1 115.9(9) . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 125.3(8) . . ?
C4 C5 C11 122.3(6) . . ?
C6 C5 C11 112.4(7) . . ?
C8 C6 C5 125.7(9) . . ?
C8 C6 C7 121.5(7) . . ?
C5 C6 C7 112.7(8) . . ?
C2 C7 C6 119.9(8) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C6 116.3(9) . . ?
C9 C8 H8A 121.9 . . ?
C6 C8 H8A 121.9 . . ?
C8 C9 C10 128.0(10) . . ?
C8 C9 H9A 116.0 . . ?
C10 C9 H9A 116.0 . . ?
C11 C10 C9 114.6(8) . . ?
C11 C10 C12 126.9(9) . . ?
C9 C10 C12 118.4(9) . . ?
C10 C11 C5 122.7(8) . . ?
C10 C11 H11A 118.6 . . ?
C5 C11 H11A 118.6 . . ?
C10 C12 S2 117.5(6) . . ?
C10 C12 H12A 107.9 . . ?
S2 C12 H12A 107.9 . . ?
C10 C12 H12B 107.9 . . ?
S2 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S1 C1 C2 -79.7(9) 2_665 . . . ?
S1 C1 C2 C7 123.2(9) . . . . ?
S1 C1 C2 C3 -59.7(11) . . . . ?
C7 C2 C3 C4 2.3(12) . . . . ?
C1 C2 C3 C4 -174.8(8) . . . . ?
C2 C3 C4 C5 1.9(12) . . . . ?
C3 C4 C5 C6 -4.2(11) . . . . ?
C3 C4 C5 C11 174.7(7) . . . . ?
C4 C5 C6 C8 179.3(7) . . . . ?
C11 C5 C6 C8 0.4(9) . . . . ?
C4 C5 C6 C7 2.1(9) . . . . ?
C11 C5 C6 C7 -176.8(6) . . . . ?
C3 C2 C7 C6 -4.2(11) . . . . ?
C1 C2 C7 C6 172.7(7) . . . . ?
C8 C6 C7 C2 -175.2(7) . . . . ?
C5 C6 C7 C2 2.1(9) . . . . ?
C5 C6 C8 C9 -1.4(12) . . . . ?
C7 C6 C8 C9 175.6(7) . . . . ?
C6 C8 C9 C10 -1.1(14) . . . . ?
C8 C9 C10 C11 4.3(13) . . . . ?
C8 C9 C10 C12 -173.1(9) . . . . ?
C9 C10 C11 C5 -5.1(11) . . . . ?
C12 C10 C11 C5 172.0(7) . . . . ?
C4 C5 C11 C10 -175.8(7) . . . . ?
C6 C5 C11 C10 3.1(9) . . . . ?
C11 C10 C12 S2 70.9(12) . . . . ?
C9 C10 C12 S2 -112.1(9) . . . . ?
S2 S2 C12 C10 70.9(9) 2_665 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A S2 0.99 2.99 3.610(11) 121.6 5_545
C12 H12B S1 0.99 2.83 3.695(10) 145.9 5_544

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.087



