# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_0330
_database_code_depnum_ccdc_archive 'CCDC 1542005'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 N2 O2 S2'
_chemical_formula_weight         624.87

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.4833(5)
_cell_length_b                   7.3435(5)
_cell_length_c                   32.625(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.537(3)
_cell_angle_gamma                90
_cell_volume                     1551.74(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08

_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.210

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707

_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;


_exptl_special_details           
;
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Multilayer
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD

_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;


_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_reflns_number            8030
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2710
_reflns_number_gt                2533
_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       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0450P)²+0.7500P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_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         2710
_refine_ls_number_parameters     272
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.013
_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 0.08710(18) 0.93621(15) 0.08267(4) 0.0186(2) Uani 0.692(3) 1 d . U P A 1
C4 C -0.092(3) 1.052(2) 0.0488(5) 0.0165(17) Uani 0.692(3) 1 d . U P A 1
C5 C -0.0105(10) 1.2165(7) 0.04067(17) 0.0238(11) Uani 0.692(3) 1 d . U P A 1
C6 C 0.1840(14) 1.2614(11) 0.0591(3) 0.0176(12) Uani 0.692(3) 1 d . U P A 1
C7 C 0.2549(11) 1.1161(10) 0.0837(3) 0.0153(10) Uani 0.692(3) 1 d . U P A 1
H5 H -0.103(5) 1.320(4) 0.0205(10) 0.051(9) Uiso 0.692(3) 1 d . . P A 1
S1A S -0.0061(5) 1.2690(4) 0.03267(9) 0.0205(6) Uani 0.308(3) 1 d . U P A -1
C4A C -0.074(6) 1.047(5) 0.0504(13) 0.016(3) Uani 0.308(3) 1 d . U P A -1
C5A C 0.057(2) 0.9844(17) 0.0758(4) 0.033(3) Uani 0.308(3) 1 d D U P A -1
C6A C 0.219(3) 1.096(3) 0.0851(7) 0.029(3) Uani 0.308(3) 1 d . U P A -1
C7A C 0.210(4) 1.246(3) 0.0650(7) 0.027(3) Uani 0.308(3) 1 d . U P A -1
H5A H 0.041(11) 0.866(6) 0.0922(18) 0.05(2) Uiso 0.308(3) 1 d D . P A -1
N N -0.36113(17) 0.80791(15) 0.04156(3) 0.0187(3) Uani 1 1 d . U . . .
O O -0.65388(15) 0.63818(13) 0.02368(3) 0.0267(3) Uani 1 1 d . U . . .
C1 C -0.5532(2) 0.77741(18) 0.01975(4) 0.0188(3) Uani 1 1 d . U . . .
C2 C -0.2784(2) 0.97740(18) 0.03250(4) 0.0170(3) Uani 1 1 d . U . . .
C3 C -0.4156(2) 1.05895(18) 0.00431(4) 0.0178(3) Uani 1 1 d . U . . .
C8 C -0.2828(2) 0.67022(18) 0.07072(4) 0.0193(3) Uani 1 1 d . U . . .
H8A H -0.1312(17) 0.6610(2) 0.06918(4) 0.023 Uiso 1 1 calc R U . . .
H8B H -0.3430(7) 0.5505(13) 0.06321(9) 0.023 Uiso 1 1 calc R U . . .
C9 C -0.3367(2) 0.71806(18) 0.11466(4) 0.0211(3) Uani 1 1 d . U . . .
H9A H -0.4894(17) 0.7400(3) 0.11505(4) 0.025 Uiso 1 1 calc R U . . .
H9B H -0.2658(8) 0.8352(13) 0.12253(10) 0.025 Uiso 1 1 calc R U . . .
C10 C -0.27816(19) 0.57428(17) 0.14733(4) 0.0177(3) Uani 1 1 d . U . . .
C11 C -0.0513(2) 0.51387(19) 0.14557(4) 0.0209(3) Uani 1 1 d . U . . .
H11A H -0.0271(4) 0.4593(6) 0.1179(3) 0.025 Uiso 1 1 calc R U . . .
H11B H 0.0418(11) 0.6226(12) 0.14938(6) 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0005(2) 0.37307(19) 0.17926(4) 0.0222(3) Uani 1 1 d . U . . .
H12 H 0.148(2) 0.3338(7) 0.17752(5) 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0300(2) 0.46003(19) 0.22113(4) 0.0235(3) Uani 1 1 d . U . . .
H13A H 0.0630(11) 0.5684(12) 0.22482(6) 0.028 Uiso 1 1 calc R U . . .
H13B H 0.0066(5) 0.3703(10) 0.2434(3) 0.028 Uiso 1 1 calc R U . . .
C14 C -0.2551(2) 0.5191(2) 0.22400(4) 0.0245(3) Uani 1 1 d . U . . .
H14 H -0.2750(4) 0.5747(10) 0.2508(5) 0.029 Uiso 1 1 calc R U . . .
C15 C -0.3096(2) 0.6571(2) 0.18995(4) 0.0248(3) Uani 1 1 d . U . . .
H15A H -0.2196(10) 0.7685(13) 0.19377(6) 0.030 Uiso 1 1 calc R U . . .
H15B H -0.4581(17) 0.6962(5) 0.19186(5) 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1406(2) 0.20760(19) 0.17360(4) 0.0259(3) Uani 1 1 d . U . . .
H16A H -0.1060(5) 0.1164(11) 0.1951(3) 0.031 Uiso 1 1 calc R U . . .
H16B H -0.1200(3) 0.1511(7) 0.1466(3) 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3657(2) 0.2665(2) 0.17633(4) 0.0267(3) Uani 1 1 d . U . . .
H17 H -0.4568(17) 0.1598(19) 0.17273(8) 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3960(2) 0.3532(2) 0.21846(4) 0.0287(3) Uani 1 1 d . U . . .
H18A H -0.5438(18) 0.3912(5) 0.22058(5) 0.034 Uiso 1 1 calc R U . . .
H18B H -0.3625(4) 0.2620(11) 0.2407(3) 0.034 Uiso 1 1 calc R U . . .
C19 C -0.4163(2) 0.4062(2) 0.14221(4) 0.0240(3) Uani 1 1 d . U . . .
H19A H -0.3953(3) 0.3487(7) 0.1146(3) 0.029 Uiso 1 1 calc R U . . .
H19B H -0.5658(17) 0.4439(5) 0.14319(4) 0.029 Uiso 1 1 calc R U . . .
H7 H 0.372(3) 1.100(2) 0.1003(6) 0.038(5) Uiso 1 1 d . . . . .
H6 H 0.266(3) 1.368(3) 0.0571(5) 0.033(5) Uiso 1 1 d . . . . .


_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 C6A 1.449(17) . ?
S1 C4A 1.66(4) . ?
S1 C7 1.710(6) . ?
S1 C4 1.782(15) . ?
C4 C5 1.352(17) . ?
C4 C5A 1.372(18) . ?
C4 C2 1.409(15) . ?
C4 S1A 1.777(16) . ?
C5 C4A 1.36(4) . ?
C5 C6 1.412(11) . ?
C5 C7A 1.62(2) . ?
C6 C7 1.401(9) . ?
C6 S1A 1.474(9) . ?
C6 C6A 1.49(2) . ?
C7 C7A 1.16(2) . ?
C7 C5A 1.616(14) . ?
S1A C7A 1.728(19) . ?
S1A C4A 1.79(4) . ?
C4A C5A 1.25(4) . ?
C4A C2 1.51(3) . ?
C5A C6A 1.35(2) . ?
C6A C7A 1.28(3) . ?
N C2 1.3922(17) . ?
N C1 1.4241(16) . ?
N C8 1.4636(16) . ?
O C1 1.2230(16) . ?
C1 C3 1.4447(18) 3_475 ?
C2 C3 1.3868(18) . ?
C3 C3 1.414(3) 3_475 ?
C3 C1 1.4448(18) 3_475 ?
C8 C9 1.5314(18) . ?
C9 C10 1.5361(17) . ?
C10 C19 1.5295(18) . ?
C10 C15 1.5394(18) . ?
C10 C11 1.5399(18) . ?
C11 C12 1.5352(18) . ?
C12 C16 1.527(2) . ?
C12 C13 1.5287(19) . ?
C13 C14 1.529(2) . ?
C14 C18 1.529(2) . ?
C14 C15 1.5332(19) . ?
C16 C17 1.528(2) . ?
C17 C18 1.535(2) . ?
C17 C19 1.5386(19) . ?

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
C6A S1 C4A 89.7(16) . . ?
C6A S1 C7 4.0(13) . . ?
C4A S1 C7 91.1(12) . . ?
C6A S1 C4 90.9(10) . . ?
C4A S1 C4 1.6(19) . . ?
C7 S1 C4 92.4(6) . . ?
C5 C4 C5A 100.2(11) . . ?
C5 C4 C2 127.5(11) . . ?
C5A C4 C2 132.3(13) . . ?
C5 C4 S1A 7.1(4) . . ?
C5A C4 S1A 107.0(10) . . ?
C2 C4 S1A 120.7(9) . . ?
C5 C4 S1 107.4(9) . . ?
C5A C4 S1 7.4(6) . . ?
C2 C4 S1 125.1(11) . . ?
S1A C4 S1 114.0(9) . . ?
C4 C5 C4A 5(2) . . ?
C4 C5 C6 118.3(8) . . ?
C4A C5 C6 113.0(15) . . ?
C4 C5 C7A 111.6(11) . . ?
C4A C5 C7A 106.2(16) . . ?
C6 C5 C7A 6.8(11) . . ?
C7 C6 C5 109.3(6) . . ?
C7 C6 S1A 127.5(7) . . ?
C5 C6 S1A 18.46(19) . . ?
C7 C6 C6A 10.6(9) . . ?
C5 C6 C6A 99.3(9) . . ?
S1A C6 C6A 117.7(9) . . ?
C7A C7 C6 6.2(15) . . ?
C7A C7 C5A 103.3(13) . . ?
C6 C7 C5A 97.3(7) . . ?
C7A C7 S1 118.7(13) . . ?
C6 C7 S1 112.6(6) . . ?
C5A C7 S1 15.4(4) . . ?
C6 S1A C7A 4.0(11) . . ?
C6 S1A C4 93.3(6) . . ?
C7A S1A C4 89.3(10) . . ?
C6 S1A C4A 89.3(12) . . ?
C7A S1A C4A 85.3(13) . . ?
C4 S1A C4A 4.1(16) . . ?
C5A C4A C5 107(3) . . ?
C5A C4A C2 134(3) . . ?
C5 C4A C2 119(3) . . ?
C5A C4A S1 7.8(8) . . ?
C5 C4A S1 114(2) . . ?
C2 C4A S1 127(2) . . ?
C5A C4A S1A 112(2) . . ?
C5 C4A S1A 6.0(5) . . ?
C2 C4A S1A 114(2) . . ?
S1 C4A S1A 119.4(19) . . ?
C4A C5A C6A 115(2) . . ?
C4A C5A C4 2(3) . . ?
C6A C5A C4 116.4(14) . . ?
C4A C5A C7 113.6(19) . . ?
C6A C5A C7 3.9(13) . . ?
C4 C5A C7 114.8(10) . . ?
C7A C6A C5A 113(2) . . ?
C7A C6A S1 130.9(19) . . ?
C5A C6A S1 18.3(5) . . ?
C7A C6A C6 7.4(13) . . ?
C5A C6A C6 105.6(15) . . ?
S1 C6A C6 123.5(15) . . ?
C7 C7A C6A 12.0(11) . . ?
C7 C7A C5 110.0(18) . . ?
C6A C7A C5 98.8(18) . . ?
C7 C7A S1A 125.3(19) . . ?
C6A C7A S1A 114.3(18) . . ?
C5 C7A S1A 15.6(2) . . ?
C2 N C1 111.77(10) . . ?
C2 N C8 129.03(11) . . ?
C1 N C8 119.12(10) . . ?
O C1 N 122.55(12) . . ?
O C1 C3 133.61(12) . 3_475 ?
N C1 C3 103.83(10) . 3_475 ?
C3 C2 N 106.57(11) . . ?
C3 C2 C4 126.7(6) . . ?
N C2 C4 126.7(6) . . ?
C3 C2 C4A 129.5(14) . . ?
N C2 C4A 123.9(14) . . ?
C4 C2 C4A 3(2) . . ?
C2 C3 C3 109.61(14) . 3_475 ?
C2 C3 C1 142.17(12) . 3_475 ?
C3 C3 C1 108.22(14) 3_475 3_475 ?
N C8 C9 111.27(11) . . ?
C8 C9 C10 115.62(11) . . ?
C19 C10 C9 110.68(11) . . ?
C19 C10 C15 108.50(11) . . ?
C9 C10 C15 108.47(11) . . ?
C19 C10 C11 108.61(11) . . ?
C9 C10 C11 112.29(11) . . ?
C15 C10 C11 108.20(11) . . ?
C12 C11 C10 110.26(11) . . ?
C16 C12 C13 109.87(11) . . ?
C16 C12 C11 109.79(11) . . ?
C13 C12 C11 109.00(11) . . ?
C12 C13 C14 109.55(11) . . ?
C18 C14 C13 109.48(12) . . ?
C18 C14 C15 108.91(11) . . ?
C13 C14 C15 109.45(11) . . ?
C14 C15 C10 110.96(11) . . ?
C12 C16 C17 109.64(11) . . ?
C16 C17 C18 109.26(11) . . ?
C16 C17 C19 108.67(12) . . ?
C18 C17 C19 109.85(12) . . ?
C14 C18 C17 109.68(11) . . ?
C10 C19 C17 110.73(11) . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-2

