# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mx5646
_database_code_depnum_ccdc_archive 'CCDC 1556955'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 O2 S4'
_chemical_formula_sum            'C28 H22 O2 S4'
_chemical_formula_weight         518.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.771(2)
_cell_length_b                   5.5138(11)
_cell_length_c                   20.877(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.08(3)
_cell_angle_gamma                90
_cell_volume                     1227.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3496
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4785
_cell_measurement_theta_min      1.9097
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.79988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9749
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Confocal
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2571
_reflns_number_total             2787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+1.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.91902(8) 0.46605(16) 0.10120(4) 0.0392(2) Uani 1 1 d . . . . .
S2 S 0.77817(7) 0.12683(13) 0.26657(3) 0.0303(2) Uani 1 1 d . . . . .
O1 O 0.30685(18) 0.2956(4) 0.52705(10) 0.0364(5) Uani 1 1 d . . . . .
C1 C 1.0413(3) 0.3004(7) 0.08180(15) 0.0387(7) Uani 1 1 d . . . . .
H1 H 1.086397 0.339912 0.048401 0.046 Uiso 1 1 calc R . . . .
C2 C 1.0655(3) 0.1053(7) 0.12028(15) 0.0389(7) Uani 1 1 d . . . . .
H2 H 1.128922 -0.004919 0.115625 0.047 Uiso 1 1 calc R . . . .
C3 C 0.9844(2) 0.0821(6) 0.16936(13) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.989094 -0.040506 0.200201 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8971(2) 0.2734(5) 0.16342(12) 0.0266(6) Uani 1 1 d . . . . .
C5 C 0.8009(2) 0.3231(5) 0.20439(12) 0.0261(6) Uani 1 1 d . . . . .
C6 C 0.7245(3) 0.5209(6) 0.20365(14) 0.0336(7) Uani 1 1 d . . . . .
H6 H 0.723107 0.645727 0.173585 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6478(3) 0.5165(6) 0.25332(14) 0.0345(7) Uani 1 1 d . . . . .
H7 H 0.590845 0.638454 0.259157 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6654(2) 0.3162(5) 0.29186(13) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.6046(2) 0.2668(6) 0.34799(13) 0.0312(6) Uani 1 1 d . . . . .
H9 H 0.549008 0.384261 0.358642 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6192(2) 0.0714(6) 0.38638(13) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.673436 -0.049195 0.376053 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5566(2) 0.0330(5) 0.44321(13) 0.0278(6) Uani 1 1 d . . . . .
C12 C 0.4584(2) 0.1820(5) 0.45686(12) 0.0274(6) Uani 1 1 d . . . . .
H12 H 0.429401 0.304164 0.427856 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4032(2) 0.1522(5) 0.51243(13) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.2618(3) 0.4844(6) 0.48277(15) 0.0347(7) Uani 1 1 d . . . . .
H14A H 0.229404 0.414622 0.441675 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.329303 0.592920 0.477508 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.196328 0.572383 0.499419 0.052 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.698(3) . ?
S1 C4 1.720(3) . ?
S2 C5 1.733(3) . ?
S2 C8 1.739(3) . ?
O1 C13 1.373(3) . ?
O1 C14 1.431(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.346(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.442(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(4) . ?
C4 C5 1.459(4) . ?
C5 C6 1.365(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(4) . ?
C8 C9 1.447(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.339(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.460(4) . ?
C11 C12 1.400(4) . ?
C11 C13 1.405(4) 3_656 ?
C12 H12 0.9300 . ?
C12 C13 1.386(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C1 S1 C4 92.37(15) . . ?
C5 S2 C8 91.76(13) . . ?
C13 O1 C14 118.3(2) . . ?
S1 C1 H1 123.9 . . ?
C2 C1 S1 112.3(2) . . ?
C2 C1 H1 123.9 . . ?
C1 C2 H2 122.9 . . ?
C1 C2 C3 114.2(3) . . ?
C3 C2 H2 122.9 . . ?
C2 C3 H3 125.2 . . ?
C4 C3 C2 109.5(3) . . ?
C4 C3 H3 125.2 . . ?
C3 C4 S1 111.6(2) . . ?
C3 C4 C5 127.6(3) . . ?
C5 C4 S1 120.7(2) . . ?
C4 C5 S2 120.6(2) . . ?
C6 C5 S2 111.0(2) . . ?
C6 C5 C4 128.3(3) . . ?
C5 C6 H6 123.5 . . ?
C5 C6 C7 113.0(3) . . ?
C7 C6 H6 123.5 . . ?
C6 C7 H7 123.2 . . ?
C8 C7 C6 113.6(3) . . ?
C8 C7 H7 123.2 . . ?
C7 C8 S2 110.6(2) . . ?
C7 C8 C9 126.1(3) . . ?
C9 C8 S2 123.2(2) . . ?
C8 C9 H9 116.3 . . ?
C10 C9 C8 127.4(3) . . ?
C10 C9 H9 116.3 . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.0(3) . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 C13 117.6(2) . 3_656 ?
C13 C11 C10 120.4(3) 3_656 . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
O1 C13 C11 116.4(2) . 3_656 ?
O1 C13 C12 123.0(3) . . ?
C12 C13 C11 120.6(3) . 3_656 ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?


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

data_mx5608a
_database_code_depnum_ccdc_archive 'CCDC 1556956'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_audit_creation_date             2017-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H22 O2 S4'
_chemical_formula_sum            'C28 H22 O2 S4'
_chemical_formula_weight         518.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.239(3)
_cell_length_b                   9.3938(19)
_cell_length_c                   9.0364(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.22(3)
_cell_angle_gamma                90
_cell_volume                     1181.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4798
_cell_measurement_theta_min      2.3061
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.463
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 99.7000
_diffrn_measured_fraction_theta_max 27.4798
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9071
	          2theta: -19.9667
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9071
	          2theta: -19.9667
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             2869
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1089
_diffrn_orient_matrix_UB_12      0.0312
_diffrn_orient_matrix_UB_13      -0.0001
_diffrn_orient_matrix_UB_21      0.0287
_diffrn_orient_matrix_UB_22      -0.1000
_diffrn_orient_matrix_UB_23      0.0225
_diffrn_orient_matrix_UB_31      0.0186
_diffrn_orient_matrix_UB_32      -0.0101
_diffrn_orient_matrix_UB_33      -0.0687
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2401
_reflns_number_total             2689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C4 = S1-C1 = S1A-C2 = S1A-C4
 1.73 with sigma of 0.01
 C4-C3A = C4-C3 = C3-C2 = C3A-C1
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim C3 \\sim S1A \\sim C3A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(S1A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H1B)=Sof(H2B)=Sof(S1A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(S1)=Sof(H1A)=Sof(H2A)=Sof(C3)=Sof(H3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2A), C2(H2B), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10),
 C12(H12), C3A(H3A)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66864(9) 0.9570(2) 0.7026(2) 0.0274(4) Uani 0.602(3) 1 d D U P A 1
S2 S 0.39955(3) 0.72806(6) 0.54409(6) 0.02722(18) Uani 1 1 d . . . . .
O1 O -0.09388(10) 0.52617(18) 0.73675(17) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.75477(16) 0.8724(3) 0.6455(3) 0.0390(6) Uani 1 1 d D . . . .
H1A H 0.8181 0.9038 0.6717 0.047 Uiso 0.602(3) 1 calc R . P A 1
H1B H 0.8154 0.9125 0.6774 0.047 Uiso 0.398(3) 1 calc R . P A 2
C2 C 0.73099(16) 0.7562(3) 0.5595(3) 0.0373(6) Uani 1 1 d D . . . .
H2A H 0.7724 0.7004 0.5170 0.045 Uiso 0.602(3) 1 calc R . P A 1
H2B H 0.7781 0.7029 0.5276 0.045 Uiso 0.398(3) 1 calc R . P A 2
C3 C 0.6300(5) 0.7343(9) 0.5452(10) 0.029(2) Uani 0.602(3) 1 d D U P A 1
H3 H 0.5976 0.6569 0.4940 0.035 Uiso 0.602(3) 1 calc R . P A 1
C4 C 0.58383(14) 0.8391(2) 0.6150(2) 0.0255(5) Uani 1 1 d D . . . .
C5 C 0.48365(14) 0.8545(2) 0.6240(2) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.44136(15) 0.9598(2) 0.6924(2) 0.0272(5) Uani 1 1 d . . . . .
H6 H 0.4747 1.0376 0.7410 0.033 Uiso 1 1 calc R . . . .
C7 C 0.34223(14) 0.9381(2) 0.6816(2) 0.0267(5) Uani 1 1 d . . . . .
H7 H 0.3037 1.0006 0.7222 0.032 Uiso 1 1 calc R . . . .
C8 C 0.30795(13) 0.8167(2) 0.6062(2) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.21210(14) 0.7584(2) 0.5848(2) 0.0253(5) Uani 1 1 d . . . . .
H9 H 0.1691 0.8054 0.6322 0.030 Uiso 1 1 calc R . . . .
C10 C 0.17947(13) 0.6427(2) 0.5027(2) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.2187 0.6037 0.4430 0.030 Uiso 1 1 calc R . . . .
C11 C 0.08717(13) 0.5728(2) 0.4996(2) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.03924(14) 0.5891(2) 0.6193(2) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.0652 0.6487 0.6998 0.031 Uiso 1 1 calc R . . . .
C13 C -0.04611(13) 0.5180(2) 0.6197(2) 0.0243(4) Uani 1 1 d . . . . .
C14 C -0.06113(16) 0.6294(3) 0.8524(3) 0.0358(5) Uani 1 1 d . . . . .
H14A H -0.0611 0.7219 0.8073 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.0028 0.6058 0.9049 0.054 Uiso 1 1 calc GR . . . .
H14C H -0.1032 0.6299 0.9226 0.054 Uiso 1 1 calc GR . . . .
S1A S 0.61801(18) 0.7097(4) 0.5116(4) 0.0255(6) Uani 0.398(3) 1 d D U P A 2
C3A C 0.6658(5) 0.9207(10) 0.6772(13) 0.031(3) Uani 0.398(3) 1 d D U P A 2
H3A H 0.6622 1.0014 0.7354 0.037 Uiso 0.398(3) 1 calc R . 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
S1 C1 1.634(3) . ?
S1 C4 1.704(3) . ?
S2 C5 1.732(2) . ?
S2 C8 1.738(2) . ?
O1 C13 1.376(2) . ?
O1 C14 1.430(3) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C1 C2 1.341(4) . ?
C1 C3A 1.431(7) . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C2 C3 1.431(7) . ?
C2 S1A 1.635(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(7) . ?
C4 C5 1.453(3) . ?
C4 S1A 1.668(4) . ?
C4 C3A 1.409(7) . ?
C5 C6 1.371(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(3) . ?
C8 C9 1.445(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.342(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.464(3) . ?
C11 C12 1.404(3) . ?
C11 C13 1.401(3) 3_566 ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 C11 1.401(3) 3_566 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3A H3A 0.9300 . ?

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 C4 92.46(15) . . ?
C5 S2 C8 92.11(10) . . ?
C13 O1 C14 117.52(16) . . ?
S1 C1 H1A 121.2 . . ?
C2 C1 S1 117.67(19) . . ?
C2 C1 H1A 121.2 . . ?
C2 C1 H1B 127.8 . . ?
C2 C1 C3A 104.4(4) . . ?
C3A C1 H1B 127.8 . . ?
C1 C2 H2A 126.4 . . ?
C1 C2 H2B 120.5 . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 S1A 119.0(2) . . ?
C3 C2 H2A 126.4 . . ?
S1A C2 H2B 120.5 . . ?
C2 C3 H3 122.7 . . ?
C4 C3 C2 114.5(5) . . ?
C4 C3 H3 122.7 . . ?
C3 C4 S1 108.1(3) . . ?
C3 C4 C5 130.7(3) . . ?
C5 C4 S1 121.14(17) . . ?
C5 C4 S1A 120.66(18) . . ?
C3A C4 C5 131.6(4) . . ?
C3A C4 S1A 107.7(4) . . ?
C4 C5 S2 120.60(16) . . ?
C6 C5 S2 110.59(15) . . ?
C6 C5 C4 128.8(2) . . ?
C5 C6 H6 123.4 . . ?
C5 C6 C7 113.17(19) . . ?
C7 C6 H6 123.4 . . ?
C6 C7 H7 123.1 . . ?
C8 C7 C6 113.74(19) . . ?
C8 C7 H7 123.1 . . ?
C7 C8 S2 110.38(15) . . ?
C7 C8 C9 127.67(19) . . ?
C9 C8 S2 121.84(17) . . ?
C8 C9 H9 117.0 . . ?
C10 C9 C8 126.0(2) . . ?
C10 C9 H9 117.0 . . ?
C9 C10 H10 117.3 . . ?
C9 C10 C11 125.34(19) . . ?
C11 C10 H10 117.3 . . ?
C12 C11 C10 121.10(19) . . ?
C13 C11 C10 120.98(19) 3_566 . ?
C13 C11 C12 117.85(18) 3_566 . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
O1 C13 C11 115.56(17) . 3_566 ?
O1 C13 C12 123.45(19) . . ?
C12 C13 C11 120.94(19) . 3_566 ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 S1A C4 92.5(2) . . ?
C1 C3A H3A 121.9 . . ?
C4 C3A C1 116.2(5) . . ?
C4 C3A H3A 121.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
