# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_dm14136_0m
_database_code_depnum_ccdc_archive 'CCDC 1044913'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        1c
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 N4 O2 S2'
_chemical_formula_sum            'C24 H14 N4 O2 S2'
_chemical_formula_weight         454.51

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                   12.725(4)
_cell_length_b                   19.714(6)
_cell_length_c                   15.431(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.046(5)
_cell_angle_gamma                90
_cell_volume                     3871(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2643
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      20.27

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30337
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.033
_diffrn_reflns_theta_max         27.000
_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             8440
_reflns_number_gt                5140
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1212P)²+2.0748P] 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         8440
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2090
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_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 0.29981(14) 0.59544(8) 0.97059(11) 0.0377(4) Uani 1 1 d . . . . .
S2 S -0.00673(15) 0.56996(8) 0.66967(12) 0.0439(4) Uani 1 1 d . . . . .
S3 S 0.50181(14) 0.56985(8) 1.13955(11) 0.0362(4) Uani 1 1 d . . . . .
S4 S 0.77518(14) 0.56883(8) 0.82219(12) 0.0378(4) Uani 1 1 d . . . . .
N1 N 0.2757(4) 0.6751(2) 0.9520(3) 0.0313(12) Uani 1 1 d . . . . .
N2 N 0.2290(4) 0.5619(3) 0.8926(3) 0.0376(13) Uani 1 1 d . . . . .
N3 N 0.0105(4) 0.6522(3) 0.6709(4) 0.0406(13) Uani 1 1 d . . . . .
N4 N 0.0684(4) 0.5488(3) 0.7507(4) 0.0400(13) Uani 1 1 d . . . . .
N5 N 0.5147(4) 0.6518(2) 1.1258(3) 0.0314(12) Uani 1 1 d . . . . .
N6 N 0.5730(4) 0.5426(2) 1.0605(3) 0.0312(12) Uani 1 1 d . . . . .
N7 N 0.7581(4) 0.6503(2) 0.8345(3) 0.0326(12) Uani 1 1 d . . . . .
N8 N 0.7108(4) 0.5423(2) 0.9059(3) 0.0363(13) Uani 1 1 d . . . . .
O1 O 0.1766(4) 0.9231(2) 0.8705(3) 0.0415(11) Uani 1 1 d . . . . .
O2 O 0.1085(4) 0.9093(2) 0.6897(3) 0.0392(11) Uani 1 1 d . . . . .
O3 O 0.6042(3) 0.90602(19) 1.0727(3) 0.0330(10) Uani 1 1 d . . . . .
O4 O 0.6728(4) 0.9068(2) 0.8930(3) 0.0345(10) Uani 1 1 d . . . . .
C1 C 0.0077(5) 0.8695(3) 0.8492(5) 0.0418(16) Uani 1 1 d . . . . .
H1A H -0.0055 0.8765 0.9111 0.063 Uiso 1 1 calc R U . . .
H1B H -0.0275 0.8279 0.8300 0.063 Uiso 1 1 calc R U . . .
H1C H -0.0196 0.9082 0.8163 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1263(5) 0.8629(3) 0.8337(4) 0.0349(15) Uani 1 1 d . . . . .
C3 C 0.2167(5) 0.9028(3) 0.9485(4) 0.0344(14) Uani 1 1 d . . . . .
C4 C 0.2559(5) 0.9485(3) 1.0105(5) 0.0400(16) Uani 1 1 d . . . . .
H4 H 0.2572 0.9959 0.9997 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2920(5) 0.9223(3) 1.0871(4) 0.0391(16) Uani 1 1 d . . . . .
H5 H 0.3178 0.9521 1.1305 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2917(5) 0.8530(3) 1.1026(4) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.3168 0.8364 1.1566 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2561(5) 0.8079(3) 1.0417(4) 0.0311(14) Uani 1 1 d . . . . .
H7 H 0.2579 0.7606 1.0530 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2169(5) 0.8322(3) 0.9623(4) 0.0309(13) Uani 1 1 d . . . . .
C9 C 0.1736(5) 0.8031(3) 0.8819(4) 0.0282(13) Uani 1 1 d . . . . .
C10 C 0.1671(4) 0.7407(3) 0.8461(4) 0.0281(13) Uani 1 1 d . . . . .
C11 C 0.2087(5) 0.6782(3) 0.8837(3) 0.0267(12) Uani 1 1 d . . . . .
C12 C 0.1827(5) 0.6119(3) 0.8527(4) 0.0279(13) Uani 1 1 d . . . . .
C13 C 0.1103(5) 0.6059(3) 0.7798(4) 0.0318(14) Uani 1 1 d . . . . .
C14 C 0.0777(5) 0.6656(3) 0.7349(4) 0.0293(13) Uani 1 1 d . . . . .
C15 C 0.1168(5) 0.7336(3) 0.7581(4) 0.0287(13) Uani 1 1 d . . . . .
C16 C 0.1082(5) 0.7898(3) 0.7068(4) 0.0308(14) Uani 1 1 d . . . . .
C17 C 0.0612(5) 0.8079(3) 0.6229(4) 0.0284(13) Uani 1 1 d . . . . .
C18 C 0.0166(5) 0.7722(3) 0.5534(4) 0.0347(15) Uani 1 1 d . . . . .
H18 H 0.0158 0.7241 0.5530 0.042 Uiso 1 1 calc R U . . .
C19 C -0.0265(5) 0.8088(3) 0.4851(4) 0.0373(15) Uani 1 1 d . . . . .
H19 H -0.0593 0.7854 0.4385 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0224(5) 0.8784(4) 0.4840(4) 0.0444(18) Uani 1 1 d . . . . .
H20 H -0.0511 0.9021 0.4358 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0213(6) 0.9144(4) 0.5495(5) 0.0478(19) Uani 1 1 d . . . . .
H21 H 0.0231 0.9626 0.5481 0.057 Uiso 1 1 calc R U . . .
C22 C 0.0634(5) 0.8786(3) 0.6191(4) 0.0333(14) Uani 1 1 d . . . . .
C23 C 0.1552(5) 0.8558(3) 0.7416(4) 0.0339(15) Uani 1 1 d . . . . .
C24 C 0.2747(5) 0.8589(3) 0.7244(5) 0.0424(16) Uani 1 1 d . . . . .
H24A H 0.2878 0.8551 0.6620 0.064 Uiso 1 1 calc R U . . .
H24B H 0.3095 0.8214 0.7547 0.064 Uiso 1 1 calc R U . . .
H24C H 0.3026 0.9021 0.7457 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7722(5) 0.8517(3) 1.0459(4) 0.0336(15) Uani 1 1 d . . . . .
H25A H 0.8013 0.8922 1.0180 0.050 Uiso 1 1 calc R U . . .
H25B H 0.8055 0.8112 1.0216 0.050 Uiso 1 1 calc R U . . .
H25C H 0.7858 0.8538 1.1084 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6517(5) 0.8487(3) 1.0297(4) 0.0326(14) Uani 1 1 d . . . . .
C27 C 0.5613(5) 0.8807(3) 1.1473(4) 0.0306(14) Uani 1 1 d . . . . .
C28 C 0.5240(5) 0.9231(3) 1.2117(4) 0.0365(16) Uani 1 1 d . . . . .
H28 H 0.5278 0.9711 1.2071 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4809(5) 0.8913(3) 1.2833(4) 0.0344(15) Uani 1 1 d . . . . .
H29 H 0.4542 0.9181 1.3295 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4759(5) 0.8222(3) 1.2889(4) 0.0338(14) Uani 1 1 d . . . . .
H30 H 0.4464 0.8020 1.3392 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5128(5) 0.7809(3) 1.2230(4) 0.0309(14) Uani 1 1 d . . . . .
H31 H 0.5083 0.7330 1.2283 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5570(5) 0.8102(3) 1.1482(4) 0.0291(13) Uani 1 1 d . . . . .
C33 C 0.6029(4) 0.7857(3) 1.0689(4) 0.0275(13) Uani 1 1 d . . . . .
C34 C 0.6123(4) 0.7260(3) 1.0242(4) 0.0257(12) Uani 1 1 d . . . . .
C35 C 0.5773(5) 0.6605(3) 1.0581(4) 0.0267(13) Uani 1 1 d . . . . .
C36 C 0.6085(5) 0.5969(3) 1.0206(4) 0.0321(14) Uani 1 1 d . . . . .
C37 C 0.6729(5) 0.5966(3) 0.9449(4) 0.0283(13) Uani 1 1 d . . . . .
C38 C 0.6999(5) 0.6608(3) 0.9035(4) 0.0296(14) Uani 1 1 d . . . . .
C39 C 0.6645(4) 0.7261(3) 0.9377(4) 0.0250(13) Uani 1 1 d . . . . .
C40 C 0.6734(5) 0.7860(3) 0.8952(4) 0.0304(14) Uani 1 1 d . . . . .
C41 C 0.7208(5) 0.8109(3) 0.8141(4) 0.0313(14) Uani 1 1 d . . . . .
C42 C 0.7648(5) 0.7814(3) 0.7404(4) 0.0300(13) Uani 1 1 d . . . . .
H42 H 0.7714 0.7335 0.7357 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7987(5) 0.8234(3) 0.6743(4) 0.0319(13) Uani 1 1 d . . . . .
H43 H 0.8286 0.8037 0.6239 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7904(4) 0.8928(3) 0.6792(4) 0.0339(14) Uani 1 1 d . . . . .
H44 H 0.8137 0.9200 0.6322 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7482(5) 0.9234(3) 0.7524(4) 0.0348(15) Uani 1 1 d . . . . .
H45 H 0.7430 0.9713 0.7570 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7145(5) 0.8818(3) 0.8176(4) 0.0352(14) Uani 1 1 d . . . . .
C47 C 0.6232(5) 0.8491(3) 0.9360(4) 0.0302(14) Uani 1 1 d . . . . .
C48 C 0.5052(5) 0.8532(3) 0.9196(4) 0.0337(14) Uani 1 1 d . . . . .
H48A H 0.4767 0.8936 0.9482 0.051 Uiso 1 1 calc R U . . .
H48B H 0.4709 0.8126 0.9429 0.051 Uiso 1 1 calc R U . . .
H48C H 0.4921 0.8561 0.8571 0.051 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 N1 1.625(5) . ?
S1 N2 1.642(5) . ?
S2 N4 1.628(6) . ?
S2 N3 1.637(5) . ?
S3 N6 1.612(6) . ?
S3 N5 1.639(5) . ?
S4 N8 1.617(6) . ?
S4 N7 1.632(5) . ?
N1 C11 1.357(7) . ?
N2 C12 1.303(7) . ?
N3 C14 1.332(8) . ?
N4 C13 1.323(7) . ?
N5 C35 1.325(8) . ?
N6 C36 1.316(8) . ?
N7 C38 1.314(8) . ?
N8 C37 1.321(8) . ?
O1 C3 1.366(8) . ?
O1 C2 1.462(7) . ?
O2 C22 1.373(8) . ?
O2 C23 1.451(7) . ?
O3 C27 1.368(7) . ?
O3 C26 1.443(7) . ?
O4 C46 1.371(8) . ?
O4 C47 1.460(7) . ?
C1 C2 1.533(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C23 1.476(9) . ?
C2 C9 1.519(8) . ?
C3 C4 1.405(9) . ?
C3 C8 1.409(8) . ?
C4 C5 1.369(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.473(8) . ?
C9 C10 1.351(8) . ?
C10 C11 1.461(8) . ?
C10 C15 1.507(8) . ?
C11 C12 1.430(8) . ?
C12 C13 1.460(9) . ?
C13 C14 1.428(8) . ?
C14 C15 1.473(8) . ?
C15 C16 1.366(8) . ?
C16 C17 1.470(8) . ?
C16 C23 1.529(8) . ?
C17 C22 1.395(9) . ?
C17 C18 1.401(8) . ?
C18 C19 1.390(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.354(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 H21 0.9500 . ?
C23 C24 1.544(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.555(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C47 1.491(8) . ?
C26 C33 1.515(8) . ?
C27 C28 1.382(9) . ?
C27 C32 1.392(8) . ?
C28 C29 1.384(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.409(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.440(8) . ?
C33 C34 1.369(8) . ?
C34 C35 1.463(8) . ?
C34 C39 1.492(8) . ?
C35 C36 1.437(8) . ?
C36 C37 1.428(9) . ?
C37 C38 1.459(8) . ?
C38 C39 1.462(8) . ?
C39 C40 1.355(8) . ?
C40 C41 1.474(9) . ?
C40 C47 1.532(8) . ?
C41 C42 1.394(9) . ?
C41 C46 1.402(8) . ?
C42 C43 1.383(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(9) . ?
C45 H45 0.9500 . ?
C47 C48 1.525(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
N1 S1 N2 99.0(3) . . ?
N4 S2 N3 99.6(3) . . ?
N6 S3 N5 100.1(3) . . ?
N8 S4 N7 99.1(3) . . ?
C11 N1 S1 107.5(4) . . ?
C12 N2 S1 106.8(4) . . ?
C14 N3 S2 106.9(4) . . ?
C13 N4 S2 106.2(4) . . ?
C35 N5 S3 106.9(4) . . ?
C36 N6 S3 106.0(4) . . ?
C38 N7 S4 109.0(4) . . ?
C37 N8 S4 106.6(4) . . ?
C3 O1 C2 105.6(5) . . ?
C22 O2 C23 106.7(4) . . ?
C27 O3 C26 105.6(4) . . ?
C46 O4 C47 105.9(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 C23 110.0(5) . . ?
O1 C2 C9 105.5(5) . . ?
C23 C2 C9 107.4(5) . . ?
O1 C2 C1 107.6(5) . . ?
C23 C2 C1 113.9(5) . . ?
C9 C2 C1 112.2(5) . . ?
O1 C3 C4 123.0(6) . . ?
O1 C3 C8 115.0(5) . . ?
C4 C3 C8 121.9(6) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.6(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C3 117.9(5) . . ?
C7 C8 C9 137.2(6) . . ?
C3 C8 C9 104.9(5) . . ?
C10 C9 C8 136.2(6) . . ?
C10 C9 C2 118.9(5) . . ?
C8 C9 C2 104.9(5) . . ?
C9 C10 C11 125.7(5) . . ?
C9 C10 C15 118.6(5) . . ?
C11 C10 C15 115.6(5) . . ?
N1 C11 C12 111.3(5) . . ?
N1 C11 C10 125.0(5) . . ?
C12 C11 C10 123.7(5) . . ?
N2 C12 C11 115.5(6) . . ?
N2 C12 C13 126.0(5) . . ?
C11 C12 C13 118.6(5) . . ?
N4 C13 C14 114.9(6) . . ?
N4 C13 C12 125.8(6) . . ?
C14 C13 C12 119.3(5) . . ?
N3 C14 C13 112.5(5) . . ?
N3 C14 C15 125.2(6) . . ?
C13 C14 C15 122.3(5) . . ?
C16 C15 C14 124.7(5) . . ?
C16 C15 C10 118.7(5) . . ?
C14 C15 C10 116.5(5) . . ?
C15 C16 C17 137.7(6) . . ?
C15 C16 C23 117.1(5) . . ?
C17 C16 C23 105.2(5) . . ?
C22 C17 C18 118.5(5) . . ?
C22 C17 C16 105.7(5) . . ?
C18 C17 C16 135.8(6) . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.9(7) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
O2 C22 C21 123.3(6) . . ?
O2 C22 C17 114.6(5) . . ?
C21 C22 C17 122.1(6) . . ?
O2 C23 C2 111.1(5) . . ?
O2 C23 C16 105.4(5) . . ?
C2 C23 C16 108.7(5) . . ?
O2 C23 C24 106.2(5) . . ?
C2 C23 C24 114.1(5) . . ?
C16 C23 C24 111.0(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 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 . . ?
O3 C26 C47 109.9(5) . . ?
O3 C26 C33 106.6(5) . . ?
C47 C26 C33 107.0(5) . . ?
O3 C26 C25 108.0(5) . . ?
C47 C26 C25 113.3(5) . . ?
C33 C26 C25 111.8(5) . . ?
O3 C27 C28 121.5(5) . . ?
O3 C27 C32 112.9(5) . . ?
C28 C27 C32 125.6(6) . . ?
C27 C28 C29 115.9(6) . . ?
C27 C28 H28 122.0 . . ?
C29 C28 H28 122.0 . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 115.7(5) . . ?
C27 C32 C33 108.1(5) . . ?
C31 C32 C33 136.2(6) . . ?
C34 C33 C32 138.7(6) . . ?
C34 C33 C26 117.9(5) . . ?
C32 C33 C26 103.4(5) . . ?
C33 C34 C35 123.5(6) . . ?
C33 C34 C39 119.3(5) . . ?
C35 C34 C39 117.2(5) . . ?
N5 C35 C36 111.8(5) . . ?
N5 C35 C34 125.4(5) . . ?
C36 C35 C34 122.8(6) . . ?
N6 C36 C37 125.2(6) . . ?
N6 C36 C35 115.3(6) . . ?
C37 C36 C35 119.5(5) . . ?
N8 C37 C36 125.9(6) . . ?
N8 C37 C38 114.8(6) . . ?
C36 C37 C38 119.3(5) . . ?
N7 C38 C37 110.5(5) . . ?
N7 C38 C39 127.2(5) . . ?
C37 C38 C39 122.3(6) . . ?
C40 C39 C38 124.6(6) . . ?
C40 C39 C34 118.1(5) . . ?
C38 C39 C34 117.3(5) . . ?
C39 C40 C41 137.3(6) . . ?
C39 C40 C47 118.2(5) . . ?
C41 C40 C47 104.5(5) . . ?
C42 C41 C46 118.0(6) . . ?
C42 C41 C40 136.0(6) . . ?
C46 C41 C40 106.0(5) . . ?
C43 C42 C41 118.5(6) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C44 C43 C42 122.1(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 117.4(6) . . ?
C46 C45 H45 121.3 . . ?
C44 C45 H45 121.3 . . ?
C45 C46 O4 122.1(6) . . ?
C45 C46 C41 123.5(6) . . ?
O4 C46 C41 114.4(5) . . ?
O4 C47 C26 109.8(5) . . ?
O4 C47 C48 107.9(5) . . ?
C26 C47 C48 113.6(5) . . ?
O4 C47 C40 105.4(5) . . ?
C26 C47 C40 107.1(5) . . ?
C48 C47 C40 112.7(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

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
N2 S1 N1 C11 1.0(5) . . . . ?
N1 S1 N2 C12 -2.1(5) . . . . ?
N4 S2 N3 C14 0.9(5) . . . . ?
N3 S2 N4 C13 -1.1(5) . . . . ?
N6 S3 N5 C35 -0.7(4) . . . . ?
N5 S3 N6 C36 -0.4(4) . . . . ?
N8 S4 N7 C38 -1.2(5) . . . . ?
N7 S4 N8 C37 1.0(5) . . . . ?
C3 O1 C2 C23 -134.6(5) . . . . ?
C3 O1 C2 C9 -19.0(7) . . . . ?
C3 O1 C2 C1 100.9(6) . . . . ?
C2 O1 C3 C4 -169.0(6) . . . . ?
C2 O1 C3 C8 11.5(7) . . . . ?
O1 C3 C4 C5 178.6(6) . . . . ?
C8 C3 C4 C5 -1.9(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C5 C6 C7 C8 -1.3(10) . . . . ?
C6 C7 C8 C3 0.5(9) . . . . ?
C6 C7 C8 C9 179.3(7) . . . . ?
O1 C3 C8 C7 -179.3(5) . . . . ?
C4 C3 C8 C7 1.2(9) . . . . ?
O1 C3 C8 C9 1.5(7) . . . . ?
C4 C3 C8 C9 -178.0(6) . . . . ?
C7 C8 C9 C10 -11.7(13) . . . . ?
C3 C8 C9 C10 167.2(7) . . . . ?
C7 C8 C9 C2 167.8(7) . . . . ?
C3 C8 C9 C2 -13.2(6) . . . . ?
O1 C2 C9 C10 -160.4(5) . . . . ?
C23 C2 C9 C10 -43.1(7) . . . . ?
C1 C2 C9 C10 82.8(7) . . . . ?
O1 C2 C9 C8 20.0(6) . . . . ?
C23 C2 C9 C8 137.3(5) . . . . ?
C1 C2 C9 C8 -96.8(6) . . . . ?
C8 C9 C10 C11 -0.8(12) . . . . ?
C2 C9 C10 C11 179.7(5) . . . . ?
C8 C9 C10 C15 -178.3(6) . . . . ?
C2 C9 C10 C15 2.2(8) . . . . ?
S1 N1 C11 C12 0.3(6) . . . . ?
S1 N1 C11 C10 179.9(5) . . . . ?
C9 C10 C11 N1 -12.4(10) . . . . ?
C15 C10 C11 N1 165.2(5) . . . . ?
C9 C10 C11 C12 167.2(6) . . . . ?
C15 C10 C11 C12 -15.3(8) . . . . ?
S1 N2 C12 C11 2.5(7) . . . . ?
S1 N2 C12 C13 -178.8(5) . . . . ?
N1 C11 C12 N2 -1.9(8) . . . . ?
C10 C11 C12 N2 178.4(6) . . . . ?
N1 C11 C12 C13 179.3(5) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
S2 N4 C13 C14 0.9(7) . . . . ?
S2 N4 C13 C12 179.6(5) . . . . ?
N2 C12 C13 N4 10.4(10) . . . . ?
C11 C12 C13 N4 -171.0(6) . . . . ?
N2 C12 C13 C14 -171.0(6) . . . . ?
C11 C12 C13 C14 7.6(8) . . . . ?
S2 N3 C14 C13 -0.5(7) . . . . ?
S2 N3 C14 C15 178.9(5) . . . . ?
N4 C13 C14 N3 -0.3(8) . . . . ?
C12 C13 C14 N3 -179.0(5) . . . . ?
N4 C13 C14 C15 -179.7(6) . . . . ?
C12 C13 C14 C15 1.6(9) . . . . ?
N3 C14 C15 C16 -14.9(10) . . . . ?
C13 C14 C15 C16 164.4(6) . . . . ?
N3 C14 C15 C10 163.4(6) . . . . ?
C13 C14 C15 C10 -17.3(8) . . . . ?
C9 C10 C15 C16 19.3(8) . . . . ?
C11 C10 C15 C16 -158.4(6) . . . . ?
C9 C10 C15 C14 -159.1(6) . . . . ?
C11 C10 C15 C14 23.2(7) . . . . ?
C14 C15 C16 C17 3.3(12) . . . . ?
C10 C15 C16 C17 -175.0(6) . . . . ?
C14 C15 C16 C23 -179.1(5) . . . . ?
C10 C15 C16 C23 2.6(8) . . . . ?
C15 C16 C17 C22 167.5(8) . . . . ?
C23 C16 C17 C22 -10.3(6) . . . . ?
C15 C16 C17 C18 -10.8(13) . . . . ?
C23 C16 C17 C18 171.4(7) . . . . ?
C22 C17 C18 C19 -2.0(9) . . . . ?
C16 C17 C18 C19 176.1(6) . . . . ?
C17 C18 C19 C20 2.2(9) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C19 C20 C21 C22 0.5(11) . . . . ?
C23 O2 C22 C21 -172.4(6) . . . . ?
C23 O2 C22 C17 8.7(7) . . . . ?
C20 C21 C22 O2 -179.2(6) . . . . ?
C20 C21 C22 C17 -0.3(11) . . . . ?
C18 C17 C22 O2 -179.9(5) . . . . ?
C16 C17 C22 O2 1.4(7) . . . . ?
C18 C17 C22 C21 1.1(10) . . . . ?
C16 C17 C22 C21 -177.5(6) . . . . ?
C22 O2 C23 C2 -132.1(5) . . . . ?
C22 O2 C23 C16 -14.5(6) . . . . ?
C22 O2 C23 C24 103.3(6) . . . . ?
O1 C2 C23 O2 -68.6(6) . . . . ?
C9 C2 C23 O2 177.1(5) . . . . ?
C1 C2 C23 O2 52.2(7) . . . . ?
O1 C2 C23 C16 175.9(5) . . . . ?
C9 C2 C23 C16 61.6(6) . . . . ?
C1 C2 C23 C16 -63.3(6) . . . . ?
O1 C2 C23 C24 51.4(7) . . . . ?
C9 C2 C23 C24 -62.9(7) . . . . ?
C1 C2 C23 C24 172.2(5) . . . . ?
C15 C16 C23 O2 -163.1(5) . . . . ?
C17 C16 C23 O2 15.3(6) . . . . ?
C15 C16 C23 C2 -43.9(7) . . . . ?
C17 C16 C23 C2 134.4(5) . . . . ?
C15 C16 C23 C24 82.3(7) . . . . ?
C17 C16 C23 C24 -99.3(6) . . . . ?
C27 O3 C26 C47 134.0(5) . . . . ?
C27 O3 C26 C33 18.4(6) . . . . ?
C27 O3 C26 C25 -101.9(6) . . . . ?
C26 O3 C27 C28 169.3(6) . . . . ?
C26 O3 C27 C32 -12.8(7) . . . . ?
O3 C27 C28 C29 178.9(6) . . . . ?
C32 C27 C28 C29 1.3(10) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
O3 C27 C32 C31 -179.5(5) . . . . ?
C28 C27 C32 C31 -1.7(9) . . . . ?
O3 C27 C32 C33 1.5(7) . . . . ?
C28 C27 C32 C33 179.3(6) . . . . ?
C30 C31 C32 C27 0.9(8) . . . . ?
C30 C31 C32 C33 179.5(6) . . . . ?
C27 C32 C33 C34 -169.8(7) . . . . ?
C31 C32 C33 C34 11.5(13) . . . . ?
C27 C32 C33 C26 9.8(6) . . . . ?
C31 C32 C33 C26 -168.9(7) . . . . ?
O3 C26 C33 C34 162.4(5) . . . . ?
C47 C26 C33 C34 44.8(7) . . . . ?
C25 C26 C33 C34 -79.7(7) . . . . ?
O3 C26 C33 C32 -17.3(6) . . . . ?
C47 C26 C33 C32 -134.9(5) . . . . ?
C25 C26 C33 C32 100.6(6) . . . . ?
C32 C33 C34 C35 -6.1(11) . . . . ?
C26 C33 C34 C35 174.3(5) . . . . ?
C32 C33 C34 C39 176.3(6) . . . . ?
C26 C33 C34 C39 -3.2(8) . . . . ?
S3 N5 C35 C36 1.4(6) . . . . ?
S3 N5 C35 C34 -178.3(5) . . . . ?
C33 C34 C35 N5 14.4(9) . . . . ?
C39 C34 C35 N5 -168.0(5) . . . . ?
C33 C34 C35 C36 -165.3(6) . . . . ?
C39 C34 C35 C36 12.3(8) . . . . ?
S3 N6 C36 C37 -178.1(5) . . . . ?
S3 N6 C36 C35 1.3(6) . . . . ?
N5 C35 C36 N6 -1.9(7) . . . . ?
C34 C35 C36 N6 177.9(5) . . . . ?
N5 C35 C36 C37 177.5(5) . . . . ?
C34 C35 C36 C37 -2.7(8) . . . . ?
S4 N8 C37 C36 178.3(5) . . . . ?
S4 N8 C37 C38 -0.6(6) . . . . ?
N6 C36 C37 N8 -3.6(9) . . . . ?
C35 C36 C37 N8 177.0(6) . . . . ?
N6 C36 C37 C38 175.3(6) . . . . ?
C35 C36 C37 C38 -4.1(8) . . . . ?
S4 N7 C38 C37 0.9(6) . . . . ?
S4 N7 C38 C39 -179.2(5) . . . . ?
N8 C37 C38 N7 -0.2(7) . . . . ?
C36 C37 C38 N7 -179.2(5) . . . . ?
N8 C37 C38 C39 179.9(5) . . . . ?
C36 C37 C38 C39 0.9(8) . . . . ?
N7 C38 C39 C40 10.6(10) . . . . ?
C37 C38 C39 C40 -169.5(6) . . . . ?
N7 C38 C39 C34 -171.1(5) . . . . ?
C37 C38 C39 C34 8.8(8) . . . . ?
C33 C34 C39 C40 -18.7(8) . . . . ?
C35 C34 C39 C40 163.5(5) . . . . ?
C33 C34 C39 C38 162.9(5) . . . . ?
C35 C34 C39 C38 -14.8(7) . . . . ?
C38 C39 C40 C41 -5.3(12) . . . . ?
C34 C39 C40 C41 176.5(6) . . . . ?
C38 C39 C40 C47 174.4(5) . . . . ?
C34 C39 C40 C47 -3.9(8) . . . . ?
C39 C40 C41 C42 10.7(13) . . . . ?
C47 C40 C41 C42 -168.9(7) . . . . ?
C39 C40 C41 C46 -170.7(7) . . . . ?
C47 C40 C41 C46 9.7(6) . . . . ?
C46 C41 C42 C43 -0.8(9) . . . . ?
C40 C41 C42 C43 177.7(6) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
C44 C45 C46 O4 179.2(5) . . . . ?
C44 C45 C46 C41 0.2(9) . . . . ?
C47 O4 C46 C45 166.4(6) . . . . ?
C47 O4 C46 C41 -14.6(7) . . . . ?
C42 C41 C46 C45 0.6(9) . . . . ?
C40 C41 C46 C45 -178.2(6) . . . . ?
C42 C41 C46 O4 -178.4(5) . . . . ?
C40 C41 C46 O4 2.7(7) . . . . ?
C46 O4 C47 C26 134.6(5) . . . . ?
C46 O4 C47 C48 -101.1(5) . . . . ?
C46 O4 C47 C40 19.6(6) . . . . ?
O3 C26 C47 O4 67.7(6) . . . . ?
C33 C26 C47 O4 -176.9(5) . . . . ?
C25 C26 C47 O4 -53.3(7) . . . . ?
O3 C26 C47 C48 -53.3(7) . . . . ?
C33 C26 C47 C48 62.1(6) . . . . ?
C25 C26 C47 C48 -174.2(5) . . . . ?
O3 C26 C47 C40 -178.4(5) . . . . ?
C33 C26 C47 C40 -63.0(6) . . . . ?
C25 C26 C47 C40 60.7(7) . . . . ?
C39 C40 C47 O4 162.3(5) . . . . ?
C41 C40 C47 O4 -18.0(6) . . . . ?
C39 C40 C47 C26 45.4(7) . . . . ?
C41 C40 C47 C26 -134.9(5) . . . . ?
C39 C40 C47 C48 -80.2(7) . . . . ?
C41 C40 C47 C48 99.5(6) . . . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_dm14162
_database_code_depnum_ccdc_archive 'CCDC 1044914'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3a
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 N4 O2 S4'
_chemical_formula_sum            'C32 H26 N4 O2 S4'
_chemical_formula_weight         626.81

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                   16.1783(17)
_cell_length_b                   11.4535(13)
_cell_length_c                   15.8616(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.364(2)
_cell_angle_gamma                90
_cell_volume                     2859.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6897
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.371
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28671
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.294
_diffrn_reflns_theta_max         30.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8877
_reflns_number_gt                6555
_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-2013 (Sheldrick, 2013)'
_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)+(0.0588P)²+0.4475P] 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         8877
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
N1 N 0.61690(9) 0.61471(14) 0.18770(10) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.59766(10) 0.52702(15) 0.04151(10) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.89273(10) 0.43701(15) 0.09499(10) 0.0292(3) Uani 1 1 d . . . . .
N4 N 0.75329(11) 0.42851(15) -0.01222(10) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.57088(8) 0.58461(13) 0.72780(8) 0.0298(3) Uani 1 1 d . . . . .
O2 O 1.40456(10) 0.72945(16) 0.33944(13) 0.0505(4) Uani 1 1 d . . . . .
S1 S 0.80498(3) 0.75771(4) 0.45520(3) 0.02396(11) Uani 1 1 d . . . . .
S2 S 1.05060(3) 0.48735(4) 0.39447(3) 0.02270(10) Uani 1 1 d . . . . .
S3 S 0.54340(3) 0.59043(5) 0.10197(3) 0.03123(12) Uani 1 1 d . . . . .
S4 S 0.85212(4) 0.39357(5) -0.00278(3) 0.03502(13) Uani 1 1 d . . . . .
C1 C 0.72937(10) 0.65051(15) 0.45081(11) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.71872(10) 0.58798(15) 0.37553(11) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.77242(10) 0.62878(14) 0.32100(10) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.82351(10) 0.72008(15) 0.35646(11) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.88787(11) 0.78728(16) 0.32257(12) 0.0264(4) Uani 1 1 d . . . . .
H5A H 0.9448 0.7577 0.3490 0.040 Uiso 1 1 calc R U . . .
H5B H 0.8844 0.8701 0.3370 0.040 Uiso 1 1 calc R U . . .
H5C H 0.8767 0.7782 0.2595 0.040 Uiso 1 1 calc R U . . .
C6 C 0.66383(11) 0.48101(16) 0.35713(12) 0.0252(4) Uani 1 1 d . . . . .
H6A H 0.6618 0.4426 0.4118 0.038 Uiso 1 1 calc R U . . .
H6B H 0.6876 0.4271 0.3210 0.038 Uiso 1 1 calc R U . . .
H6C H 0.6062 0.5035 0.3266 0.038 Uiso 1 1 calc R U . . .
C7 C 0.77045(10) 0.57626(15) 0.23512(10) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.68894(10) 0.57183(15) 0.17293(11) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.67720(11) 0.52300(15) 0.08836(11) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.74994(12) 0.47708(16) 0.06315(11) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.82955(11) 0.48286(16) 0.12478(11) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.83999(10) 0.53187(15) 0.21089(10) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.92589(10) 0.52894(15) 0.26804(11) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.94527(10) 0.47136(15) 0.34601(11) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.88848(11) 0.40216(16) 0.38820(12) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.8597 0.4545 0.4211 0.036 Uiso 1 1 calc R U . . .
H15B H 0.9222 0.3448 0.4275 0.036 Uiso 1 1 calc R U . . .
H15C H 0.8461 0.3615 0.3438 0.036 Uiso 1 1 calc R U . . .
C16 C 0.99736(11) 0.58611(15) 0.24733(11) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.99050(11) 0.66163(18) 0.16895(12) 0.0292(4) Uani 1 1 d . . . . .
H17A H 1.0297 0.7277 0.1833 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9322 0.6908 0.1500 0.044 Uiso 1 1 calc R U . . .
H17C H 1.0051 0.6158 0.1223 0.044 Uiso 1 1 calc R U . . .
C18 C 1.06999(10) 0.57228(15) 0.31070(11) 0.0202(3) Uani 1 1 d . . . . .
C19 C 1.15584(10) 0.61749(15) 0.31639(11) 0.0220(3) Uani 1 1 d . . . . .
C20 C 1.18854(11) 0.62659(17) 0.24285(12) 0.0267(4) Uani 1 1 d . . . . .
H20 H 1.1537 0.6057 0.1881 0.032 Uiso 1 1 calc R U . . .
C21 C 1.27061(12) 0.66531(17) 0.24724(13) 0.0299(4) Uani 1 1 d . . . . .
H21 H 1.2913 0.6718 0.1961 0.036 Uiso 1 1 calc R U . . .
C22 C 1.32205(12) 0.69443(18) 0.32680(15) 0.0331(4) Uani 1 1 d . . . . .
C23 C 1.29061(12) 0.68722(19) 0.40063(14) 0.0340(4) Uani 1 1 d . . . . .
H23 H 1.3256 0.7087 0.4551 0.041 Uiso 1 1 calc R U . . .
C24 C 1.20910(12) 0.64917(17) 0.39574(12) 0.0278(4) Uani 1 1 d . . . . .
H24 H 1.1886 0.6443 0.4471 0.033 Uiso 1 1 calc R U . . .
C25 C 1.44475(14) 0.7116(2) 0.26960(18) 0.0486(6) Uani 1 1 d . . . . .
H25A H 1.4352 0.6311 0.2487 0.073 Uiso 1 1 calc R U . . .
H25B H 1.5059 0.7257 0.2896 0.073 Uiso 1 1 calc R U . . .
H25C H 1.4208 0.7657 0.2224 0.073 Uiso 1 1 calc R U . . .
C26 C 0.68813(11) 0.63590(16) 0.52321(11) 0.0222(3) Uani 1 1 d . . . . .
C27 C 0.73561(11) 0.63892(16) 0.60815(11) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.7950 0.6530 0.6187 0.028 Uiso 1 1 calc R U . . .
C28 C 0.69901(11) 0.62201(16) 0.67776(11) 0.0232(3) Uani 1 1 d . . . . .
H28 H 0.7330 0.6242 0.7353 0.028 Uiso 1 1 calc R U . . .
C29 C 0.61288(11) 0.60190(16) 0.66315(11) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.56393(12) 0.59981(17) 0.57923(12) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.5045 0.5864 0.5691 0.034 Uiso 1 1 calc R U . . .
C31 C 0.60100(11) 0.61710(18) 0.51025(12) 0.0273(4) Uani 1 1 d . . . . .
H31 H 0.5666 0.6162 0.4529 0.033 Uiso 1 1 calc R U . . .
C32 C 0.61870(13) 0.60101(19) 0.81478(12) 0.0322(4) Uani 1 1 d . . . . .
H32A H 0.6641 0.5426 0.8284 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5811 0.5923 0.8548 0.048 Uiso 1 1 calc R U . . .
H32C H 0.6437 0.6794 0.8208 0.048 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
N1 C8 1.334(2) . ?
N1 S3 1.6103(15) . ?
N2 C9 1.330(2) . ?
N2 S3 1.6145(17) . ?
N3 C11 1.329(2) . ?
N3 S4 1.6166(16) . ?
N4 C10 1.331(2) . ?
N4 S4 1.6212(18) . ?
O1 C29 1.369(2) . ?
O1 C32 1.430(2) . ?
O2 C22 1.364(2) . ?
O2 C25 1.423(3) . ?
S1 C4 1.7162(17) . ?
S1 C1 1.7232(18) . ?
S2 C14 1.7096(17) . ?
S2 C18 1.7328(17) . ?
C1 C2 1.369(2) . ?
C1 C26 1.465(2) . ?
C2 C3 1.438(2) . ?
C2 C6 1.502(2) . ?
C3 C4 1.371(2) . ?
C3 C7 1.483(2) . ?
C4 C5 1.491(2) . ?
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 1.368(2) . ?
C7 C8 1.454(2) . ?
C8 C9 1.425(2) . ?
C9 C10 1.428(3) . ?
C10 C11 1.427(2) . ?
C11 C12 1.450(2) . ?
C12 C13 1.474(2) . ?
C13 C14 1.372(2) . ?
C13 C16 1.432(2) . ?
C14 C15 1.485(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.367(2) . ?
C16 C17 1.497(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.465(2) . ?
C19 C20 1.392(3) . ?
C19 C24 1.399(2) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.389(2) . ?
C26 C31 1.393(2) . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(2) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C8 N1 S3 107.01(13) . . ?
C9 N2 S3 105.81(12) . . ?
C11 N3 S4 106.69(13) . . ?
C10 N4 S4 105.32(13) . . ?
C29 O1 C32 116.89(14) . . ?
C22 O2 C25 116.82(19) . . ?
C4 S1 C1 93.23(8) . . ?
C14 S2 C18 93.07(8) . . ?
N1 S3 N2 100.52(8) . . ?
N3 S4 N4 100.72(8) . . ?
C2 C1 C26 129.48(16) . . ?
C2 C1 S1 110.67(13) . . ?
C26 C1 S1 119.83(13) . . ?
C1 C2 C3 112.52(15) . . ?
C1 C2 C6 123.09(16) . . ?
C3 C2 C6 124.09(15) . . ?
C4 C3 C2 113.08(15) . . ?
C4 C3 C7 124.71(15) . . ?
C2 C3 C7 122.21(14) . . ?
C3 C4 C5 130.62(16) . . ?
C3 C4 S1 110.49(13) . . ?
C5 C4 S1 118.89(13) . . ?
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 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.18(15) . . ?
C12 C7 C3 124.37(15) . . ?
C8 C7 C3 117.45(14) . . ?
N1 C8 C9 112.21(15) . . ?
N1 C8 C7 124.07(15) . . ?
C9 C8 C7 123.72(16) . . ?
N2 C9 C8 114.44(16) . . ?
N2 C9 C10 127.59(16) . . ?
C8 C9 C10 117.97(15) . . ?
N4 C10 C11 114.64(17) . . ?
N4 C10 C9 127.79(17) . . ?
C11 C10 C9 117.57(15) . . ?
N3 C11 C10 112.62(15) . . ?
N3 C11 C12 123.78(16) . . ?
C10 C11 C12 123.60(15) . . ?
C7 C12 C11 118.96(15) . . ?
C7 C12 C13 123.74(15) . . ?
C11 C12 C13 117.30(15) . . ?
C14 C13 C16 113.46(15) . . ?
C14 C13 C12 123.49(15) . . ?
C16 C13 C12 123.05(15) . . ?
C13 C14 C15 128.78(15) . . ?
C13 C14 S2 110.50(13) . . ?
C15 C14 S2 120.72(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C13 112.38(15) . . ?
C18 C16 C17 124.29(15) . . ?
C13 C16 C17 123.08(15) . . ?
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 . . ?
C16 C18 C19 130.20(16) . . ?
C16 C18 S2 110.58(12) . . ?
C19 C18 S2 119.21(12) . . ?
C20 C19 C24 117.41(16) . . ?
C20 C19 C18 120.88(16) . . ?
C24 C19 C18 121.67(16) . . ?
C21 C20 C19 121.80(17) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 119.38(18) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O2 C22 C21 124.58(19) . . ?
O2 C22 C23 115.61(19) . . ?
C21 C22 C23 119.80(17) . . ?
C24 C23 C22 120.48(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.11(18) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117.45(16) . . ?
C27 C26 C1 120.51(16) . . ?
C31 C26 C1 122.03(16) . . ?
C28 C27 C26 121.92(16) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C27 119.50(16) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
O1 C29 C28 123.76(16) . . ?
O1 C29 C30 116.45(16) . . ?
C28 C29 C30 119.78(17) . . ?
C31 C30 C29 120.28(17) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 121.07(17) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
C8 N1 S3 N2 -0.79(14) . . . . ?
C9 N2 S3 N1 0.05(14) . . . . ?
C11 N3 S4 N4 -0.68(15) . . . . ?
C10 N4 S4 N3 0.36(15) . . . . ?
C4 S1 C1 C2 -0.12(14) . . . . ?
C4 S1 C1 C26 178.68(14) . . . . ?
C26 C1 C2 C3 -179.06(17) . . . . ?
S1 C1 C2 C3 -0.41(19) . . . . ?
C26 C1 C2 C6 -5.2(3) . . . . ?
S1 C1 C2 C6 173.50(13) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C6 C2 C3 C4 -172.92(16) . . . . ?
C1 C2 C3 C7 -178.50(15) . . . . ?
C6 C2 C3 C7 7.7(3) . . . . ?
C2 C3 C4 C5 179.77(17) . . . . ?
C7 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 S1 -0.98(18) . . . . ?
C7 C3 C4 S1 178.41(13) . . . . ?
C1 S1 C4 C3 0.64(14) . . . . ?
C1 S1 C4 C5 179.99(14) . . . . ?
C4 C3 C7 C12 56.0(2) . . . . ?
C2 C3 C7 C12 -124.69(19) . . . . ?
C4 C3 C7 C8 -124.11(18) . . . . ?
C2 C3 C7 C8 55.2(2) . . . . ?
S3 N1 C8 C9 1.26(18) . . . . ?
S3 N1 C8 C7 -179.85(14) . . . . ?
C12 C7 C8 N1 -178.23(17) . . . . ?
C3 C7 C8 N1 1.9(2) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
C3 C7 C8 C9 -179.39(16) . . . . ?
S3 N2 C9 C8 0.69(19) . . . . ?
S3 N2 C9 C10 -178.75(16) . . . . ?
N1 C8 C9 N2 -1.3(2) . . . . ?
C7 C8 C9 N2 179.77(16) . . . . ?
N1 C8 C9 C10 178.16(16) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
S4 N4 C10 C11 0.1(2) . . . . ?
S4 N4 C10 C9 179.96(16) . . . . ?
N2 C9 C10 N4 -0.2(3) . . . . ?
C8 C9 C10 N4 -179.64(18) . . . . ?
N2 C9 C10 C11 179.69(17) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
S4 N3 C11 C10 0.76(19) . . . . ?
S4 N3 C11 C12 179.92(14) . . . . ?
N4 C10 C11 N3 -0.6(2) . . . . ?
C9 C10 C11 N3 179.52(16) . . . . ?
N4 C10 C11 C12 -179.71(17) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C8 C7 C12 C11 0.1(2) . . . . ?
C3 C7 C12 C11 -179.97(16) . . . . ?
C8 C7 C12 C13 -178.86(15) . . . . ?
C3 C7 C12 C13 1.1(3) . . . . ?
N3 C11 C12 C7 -179.63(17) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
N3 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C13 178.47(16) . . . . ?
C7 C12 C13 C14 59.7(2) . . . . ?
C11 C12 C13 C14 -119.27(19) . . . . ?
C7 C12 C13 C16 -120.3(2) . . . . ?
C11 C12 C13 C16 60.7(2) . . . . ?
C16 C13 C14 C15 -179.40(17) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C16 C13 C14 S2 0.27(19) . . . . ?
C12 C13 C14 S2 -179.77(13) . . . . ?
C18 S2 C14 C13 0.23(14) . . . . ?
C18 S2 C14 C15 179.94(15) . . . . ?
C14 C13 C16 C18 -0.8(2) . . . . ?
C12 C13 C16 C18 179.23(16) . . . . ?
C14 C13 C16 C17 -175.35(17) . . . . ?
C12 C13 C16 C17 4.7(3) . . . . ?
C13 C16 C18 C19 -178.74(17) . . . . ?
C17 C16 C18 C19 -4.3(3) . . . . ?
C13 C16 C18 S2 0.96(19) . . . . ?
C17 C16 C18 S2 175.41(15) . . . . ?
C14 S2 C18 C16 -0.70(14) . . . . ?
C14 S2 C18 C19 179.04(14) . . . . ?
C16 C18 C19 C20 -36.4(3) . . . . ?
S2 C18 C19 C20 143.93(15) . . . . ?
C16 C18 C19 C24 145.9(2) . . . . ?
S2 C18 C19 C24 -33.8(2) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -177.73(17) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C25 O2 C22 C21 -13.5(3) . . . . ?
C25 O2 C22 C23 165.6(2) . . . . ?
C20 C21 C22 O2 177.6(2) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
O2 C22 C23 C24 -177.9(2) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
C18 C19 C24 C23 177.48(18) . . . . ?
C2 C1 C26 C27 134.6(2) . . . . ?
S1 C1 C26 C27 -44.0(2) . . . . ?
C2 C1 C26 C31 -44.6(3) . . . . ?
S1 C1 C26 C31 136.87(16) . . . . ?
C31 C26 C27 C28 1.1(3) . . . . ?
C1 C26 C27 C28 -178.06(17) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C32 O1 C29 C28 6.8(3) . . . . ?
C32 O1 C29 C30 -172.41(17) . . . . ?
C27 C28 C29 O1 -179.76(17) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
O1 C29 C30 C31 179.64(17) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C26 0.6(3) . . . . ?
C27 C26 C31 C30 -1.3(3) . . . . ?
C1 C26 C31 C30 177.88(18) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_mo_dm14022_0m
_database_code_depnum_ccdc_archive 'CCDC 1044915'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3p
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 N4 O2 S4'
_chemical_formula_sum            'C32 H26 N4 O2 S4'
_chemical_formula_weight         626.81

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.770(2)
_cell_length_b                   16.009(4)
_cell_length_c                   18.723(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.167(4)
_cell_angle_gamma                90.00
_cell_volume                     2905.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    773
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      18.82

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20574
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_av_sigmaI/netI    0.1404
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5697
_reflns_number_gt                2677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0897P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5697
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85019(17) 0.47127(10) 0.65992(8) 0.0461(4) Uani 1 1 d . . .
S2 S 1.29295(16) 0.28888(10) 0.82825(9) 0.0448(4) Uani 1 1 d . . .
S3 S 0.95212(17) 0.77760(10) 0.83964(9) 0.0492(5) Uani 1 1 d . . .
S4 S 1.44321(16) 0.61561(10) 1.01740(9) 0.0467(4) Uani 1 1 d . . .
N1 N 0.9369(5) 0.6821(3) 0.8129(3) 0.0408(12) Uani 1 1 d . . .
N2 N 1.0863(5) 0.7709(3) 0.8995(2) 0.0400(12) Uani 1 1 d . . .
N3 N 1.3724(5) 0.5368(3) 0.9716(3) 0.0396(12) Uani 1 1 d . . .
N4 N 1.3345(5) 0.6888(3) 0.9896(3) 0.0398(12) Uani 1 1 d . . .
O1 O 1.2033(5) -0.0230(3) 1.0504(2) 0.0658(13) Uani 1 1 d . . .
O2 O 0.4000(5) 0.1663(3) 0.6605(3) 0.0821(16) Uani 1 1 d . . .
C1 C 0.8058(5) 0.4129(3) 0.7315(3) 0.0325(13) Uani 1 1 d . . .
C2 C 0.8819(5) 0.4391(3) 0.7948(3) 0.0352(14) Uani 1 1 d . . .
C3 C 0.9721(6) 0.5071(3) 0.7842(3) 0.0349(13) Uani 1 1 d . . .
C4 C 0.9627(6) 0.5313(4) 0.7143(3) 0.0384(14) Uani 1 1 d . . .
C5 C 1.0393(6) 0.5996(4) 0.6813(3) 0.0465(16) Uani 1 1 d . . .
H5A H 0.9830 0.6504 0.6772 0.070 Uiso 1 1 calc R . .
H5B H 1.0585 0.5822 0.6334 0.070 Uiso 1 1 calc R . .
H5C H 1.1264 0.6107 0.7118 0.070 Uiso 1 1 calc R . .
C6 C 0.8617(6) 0.4049(4) 0.8677(3) 0.0415(15) Uani 1 1 d . . .
H6A H 0.7641 0.3912 0.8685 0.062 Uiso 1 1 calc R . .
H6B H 0.8901 0.4469 0.9047 0.062 Uiso 1 1 calc R . .
H6C H 0.9176 0.3544 0.8773 0.062 Uiso 1 1 calc R . .
C7 C 1.0628(6) 0.5516(3) 0.8408(3) 0.0318(13) Uani 1 1 d . . .
C8 C 1.0397(6) 0.6391(4) 0.8501(3) 0.0351(14) Uani 1 1 d . . .
C9 C 1.1246(5) 0.6905(3) 0.8996(3) 0.0329(13) Uani 1 1 d . . .
C10 C 1.2396(5) 0.6525(4) 0.9420(3) 0.0334(13) Uani 1 1 d . . .
C11 C 1.2594(5) 0.5665(3) 0.9321(3) 0.0331(13) Uani 1 1 d . . .
C12 C 1.1712(5) 0.5147(3) 0.8825(3) 0.0298(12) Uani 1 1 d . . .
C13 C 1.2087(5) 0.4247(3) 0.8767(3) 0.0321(13) Uani 1 1 d . . .
C14 C 1.2598(5) 0.3933(4) 0.8174(3) 0.0381(14) Uani 1 1 d . . .
C15 C 1.2890(6) 0.4387(4) 0.7505(3) 0.0453(16) Uani 1 1 d . . .
H15A H 1.2151 0.4272 0.7114 0.068 Uiso 1 1 calc R . .
H15B H 1.3772 0.4195 0.7367 0.068 Uiso 1 1 calc R . .
H15C H 1.2936 0.4989 0.7600 0.068 Uiso 1 1 calc R . .
C16 C 1.1990(5) 0.3651(3) 0.9323(3) 0.0344(13) Uani 1 1 d . . .
C17 C 1.2411(5) 0.2865(3) 0.9129(3) 0.0339(13) Uani 1 1 d . . .
C18 C 1.1560(6) 0.3856(4) 1.0035(3) 0.0417(15) Uani 1 1 d . . .
H18A H 1.1573 0.3348 1.0327 0.063 Uiso 1 1 calc R . .
H18B H 1.0625 0.4089 0.9968 0.063 Uiso 1 1 calc R . .
H18C H 1.2199 0.4267 1.0279 0.063 Uiso 1 1 calc R . .
C19 C 1.2354(6) 0.2072(4) 0.9511(3) 0.0428(15) Uani 1 1 d . . .
C20 C 1.1169(6) 0.1826(4) 0.9811(3) 0.0455(16) Uani 1 1 d . . .
H20 H 1.0393 0.2187 0.9779 0.055 Uiso 1 1 calc R . .
C21 C 1.1120(7) 0.1055(4) 1.0157(3) 0.0471(16) Uani 1 1 d . . .
H21 H 1.0326 0.0902 1.0372 0.056 Uiso 1 1 calc R . .
C22 C 1.2216(7) 0.0525(4) 1.0184(3) 0.0466(16) Uani 1 1 d . . .
C23 C 1.3346(7) 0.0740(4) 0.9889(4) 0.0601(19) Uani 1 1 d . . .
H23 H 1.4097 0.0360 0.9906 0.072 Uiso 1 1 calc R . .
C24 C 1.3434(7) 0.1521(4) 0.9555(4) 0.0548(18) Uani 1 1 d . . .
H24 H 1.4251 0.1668 0.9357 0.066 Uiso 1 1 calc R . .
C25 C 1.3068(8) -0.0839(5) 1.0488(5) 0.081(3) Uani 1 1 d . . .
H25A H 1.3288 -0.0901 0.9994 0.122 Uiso 1 1 calc R . .
H25B H 1.2739 -0.1374 1.0655 0.122 Uiso 1 1 calc R . .
H25C H 1.3897 -0.0667 1.0803 0.122 Uiso 1 1 calc R . .
C26 C 0.7025(6) 0.3478(4) 0.7158(3) 0.0433(15) Uani 1 1 d . . .
C27 C 0.5937(6) 0.3583(4) 0.6606(3) 0.0478(16) Uani 1 1 d . . .
H27 H 0.5878 0.4091 0.6340 0.057 Uiso 1 1 calc R . .
C28 C 0.4943(7) 0.2977(4) 0.6431(4) 0.0577(18) Uani 1 1 d . . .
H28 H 0.4213 0.3066 0.6054 0.069 Uiso 1 1 calc R . .
C29 C 0.5030(6) 0.2250(4) 0.6809(4) 0.0538(18) Uani 1 1 d . . .
C30 C 0.6069(7) 0.2101(4) 0.7351(4) 0.0560(18) Uani 1 1 d . . .
H30 H 0.6106 0.1589 0.7610 0.067 Uiso 1 1 calc R . .
C31 C 0.7102(7) 0.2726(4) 0.7525(4) 0.0572(18) Uani 1 1 d . . .
H31 H 0.7844 0.2625 0.7893 0.069 Uiso 1 1 calc R . .
C32 C 0.3980(8) 0.0921(5) 0.6994(6) 0.111(4) Uani 1 1 d . . .
H32A H 0.4629 0.0523 0.6823 0.167 Uiso 1 1 calc R . .
H32B H 0.3048 0.0684 0.6924 0.167 Uiso 1 1 calc R . .
H32C H 0.4250 0.1034 0.7506 0.167 Uiso 1 1 calc R . .


_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 C4 1.700(6) . ?
S1 C1 1.733(6) . ?
S2 C14 1.709(6) . ?
S2 C17 1.723(6) . ?
S3 N1 1.610(5) . ?
S3 N2 1.619(5) . ?
S4 N4 1.623(5) . ?
S4 N3 1.631(5) . ?
N1 C8 1.340(7) . ?
N2 C9 1.340(7) . ?
N3 C11 1.338(7) . ?
N4 C10 1.336(7) . ?
O1 C22 1.371(7) . ?
O1 C25 1.408(8) . ?
O2 C32 1.394(9) . ?
O2 C29 1.395(7) . ?
C1 C2 1.383(7) . ?
C1 C26 1.454(8) . ?
C2 C3 1.430(7) . ?
C2 C6 1.505(8) . ?
C3 C4 1.355(7) . ?
C3 C7 1.477(8) . ?
C4 C5 1.501(8) . ?
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 1.370(7) . ?
C7 C8 1.433(7) . ?
C8 C9 1.425(8) . ?
C9 C10 1.428(8) . ?
C10 C11 1.407(7) . ?
C11 C12 1.446(7) . ?
C12 C13 1.494(7) . ?
C13 C14 1.369(7) . ?
C13 C16 1.423(7) . ?
C14 C15 1.505(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(7) . ?
C16 C18 1.483(7) . ?
C17 C19 1.462(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.371(8) . ?
C19 C20 1.405(8) . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.340(9) . ?
C23 C24 1.406(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.383(8) . ?
C26 C27 1.399(8) . ?
C27 C28 1.384(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(9) . ?
C30 C31 1.429(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C4 S1 C1 92.7(3) . . ?
C14 S2 C17 93.3(3) . . ?
N1 S3 N2 100.9(2) . . ?
N4 S4 N3 99.9(2) . . ?
C8 N1 S3 106.9(4) . . ?
C9 N2 S3 105.4(4) . . ?
C11 N3 S4 106.4(4) . . ?
C10 N4 S4 105.8(4) . . ?
C22 O1 C25 117.9(5) . . ?
C32 O2 C29 119.2(6) . . ?
C2 C1 C26 132.5(5) . . ?
C2 C1 S1 109.9(4) . . ?
C26 C1 S1 117.7(4) . . ?
C1 C2 C3 112.7(5) . . ?
C1 C2 C6 123.3(5) . . ?
C3 C2 C6 123.8(5) . . ?
C4 C3 C2 112.6(5) . . ?
C4 C3 C7 121.1(5) . . ?
C2 C3 C7 126.3(5) . . ?
C3 C4 C5 128.9(5) . . ?
C3 C4 S1 112.2(4) . . ?
C5 C4 S1 118.9(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 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.3(5) . . ?
C12 C7 C3 123.6(5) . . ?
C8 C7 C3 118.0(5) . . ?
N1 C8 C9 112.3(5) . . ?
N1 C8 C7 123.9(5) . . ?
C9 C8 C7 123.8(5) . . ?
N2 C9 C8 114.5(5) . . ?
N2 C9 C10 127.5(5) . . ?
C8 C9 C10 117.9(5) . . ?
N4 C10 C11 114.7(5) . . ?
N4 C10 C9 128.2(5) . . ?
C11 C10 C9 117.1(5) . . ?
N3 C11 C10 113.2(5) . . ?
N3 C11 C12 122.3(5) . . ?
C10 C11 C12 124.4(5) . . ?
C7 C12 C11 118.3(5) . . ?
C7 C12 C13 123.6(5) . . ?
C11 C12 C13 117.9(5) . . ?
C14 C13 C16 114.3(5) . . ?
C14 C13 C12 122.0(5) . . ?
C16 C13 C12 123.6(5) . . ?
C13 C14 C15 128.6(5) . . ?
C13 C14 S2 110.2(4) . . ?
C15 C14 S2 121.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 111.5(5) . . ?
C17 C16 C18 124.3(5) . . ?
C13 C16 C18 124.1(5) . . ?
C16 C17 C19 128.9(5) . . ?
C16 C17 S2 110.7(4) . . ?
C19 C17 S2 120.2(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.5(6) . . ?
C24 C19 C17 120.8(6) . . ?
C20 C19 C17 121.6(5) . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 O1 124.5(6) . . ?
C21 C22 O1 114.9(6) . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.6(6) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.5(6) . . ?
C31 C26 C1 122.0(6) . . ?
C27 C26 C1 120.5(6) . . ?
C28 C27 C26 122.5(7) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C29 C28 C27 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 122.0(6) . . ?
C28 C29 O2 116.0(6) . . ?
C30 C29 O2 122.0(7) . . ?
C29 C30 C31 119.0(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C26 C31 C30 120.3(7) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
N2 S3 N1 C8 -0.5(4) . . . . ?
N1 S3 N2 C9 0.5(4) . . . . ?
N4 S4 N3 C11 0.3(4) . . . . ?
N3 S4 N4 C10 -0.9(4) . . . . ?
C4 S1 C1 C2 -2.0(4) . . . . ?
C4 S1 C1 C26 178.7(5) . . . . ?
C26 C1 C2 C3 -179.5(6) . . . . ?
S1 C1 C2 C3 1.3(6) . . . . ?
C26 C1 C2 C6 -5.0(10) . . . . ?
S1 C1 C2 C6 175.9(4) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C6 C2 C3 C4 -174.2(5) . . . . ?
C1 C2 C3 C7 177.4(5) . . . . ?
C6 C2 C3 C7 2.8(9) . . . . ?
C2 C3 C4 C5 -180.0(6) . . . . ?
C7 C3 C4 C5 2.8(10) . . . . ?
C2 C3 C4 S1 -2.0(6) . . . . ?
C7 C3 C4 S1 -179.1(4) . . . . ?
C1 S1 C4 C3 2.3(5) . . . . ?
C1 S1 C4 C5 -179.4(5) . . . . ?
C4 C3 C7 C12 -118.7(6) . . . . ?
C2 C3 C7 C12 64.5(8) . . . . ?
C4 C3 C7 C8 58.3(7) . . . . ?
C2 C3 C7 C8 -118.5(6) . . . . ?
S3 N1 C8 C9 0.3(6) . . . . ?
S3 N1 C8 C7 -178.9(4) . . . . ?
C12 C7 C8 N1 -179.7(5) . . . . ?
C3 C7 C8 N1 3.2(8) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
C3 C7 C8 C9 -176.0(5) . . . . ?
S3 N2 C9 C8 -0.3(6) . . . . ?
S3 N2 C9 C10 178.6(5) . . . . ?
N1 C8 C9 N2 0.0(7) . . . . ?
C7 C8 C9 N2 179.2(5) . . . . ?
N1 C8 C9 C10 -179.0(5) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
S4 N4 C10 C11 1.4(6) . . . . ?
S4 N4 C10 C9 -177.1(5) . . . . ?
N2 C9 C10 N4 -1.1(9) . . . . ?
C8 C9 C10 N4 177.8(5) . . . . ?
N2 C9 C10 C11 -179.5(5) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
S4 N3 C11 C10 0.5(6) . . . . ?
S4 N3 C11 C12 178.2(4) . . . . ?
N4 C10 C11 N3 -1.3(7) . . . . ?
C9 C10 C11 N3 177.3(5) . . . . ?
N4 C10 C11 C12 -178.9(5) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C8 C7 C12 C11 -2.1(7) . . . . ?
C3 C7 C12 C11 175.0(5) . . . . ?
C8 C7 C12 C13 -178.3(5) . . . . ?
C3 C7 C12 C13 -1.3(8) . . . . ?
N3 C11 C12 C7 -175.7(5) . . . . ?
C10 C11 C12 C7 1.7(8) . . . . ?
N3 C11 C12 C13 0.8(8) . . . . ?
C10 C11 C12 C13 178.2(5) . . . . ?
C7 C12 C13 C14 68.1(7) . . . . ?
C11 C12 C13 C14 -108.2(6) . . . . ?
C7 C12 C13 C16 -114.1(6) . . . . ?
C11 C12 C13 C16 69.6(7) . . . . ?
C16 C13 C14 C15 -177.4(5) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C16 C13 C14 S2 1.5(6) . . . . ?
C12 C13 C14 S2 179.6(4) . . . . ?
C17 S2 C14 C13 -0.9(4) . . . . ?
C17 S2 C14 C15 178.1(5) . . . . ?
C14 C13 C16 C17 -1.6(7) . . . . ?
C12 C13 C16 C17 -179.6(5) . . . . ?
C14 C13 C16 C18 175.5(5) . . . . ?
C12 C13 C16 C18 -2.5(8) . . . . ?
C13 C16 C17 C19 -173.8(5) . . . . ?
C18 C16 C17 C19 9.1(9) . . . . ?
C13 C16 C17 S2 0.8(6) . . . . ?
C18 C16 C17 S2 -176.2(4) . . . . ?
C14 S2 C17 C16 0.0(4) . . . . ?
C14 S2 C17 C19 175.2(5) . . . . ?
C16 C17 C19 C24 -138.3(7) . . . . ?
S2 C17 C19 C24 47.5(8) . . . . ?
C16 C17 C19 C20 45.4(9) . . . . ?
S2 C17 C19 C20 -128.9(5) . . . . ?
C24 C19 C20 C21 1.7(9) . . . . ?
C17 C19 C20 C21 178.2(5) . . . . ?
C19 C20 C21 C22 -2.1(9) . . . . ?
C20 C21 C22 C23 0.8(10) . . . . ?
C20 C21 C22 O1 -177.0(5) . . . . ?
C25 O1 C22 C23 -3.8(10) . . . . ?
C25 O1 C22 C21 173.9(6) . . . . ?
C21 C22 C23 C24 0.9(11) . . . . ?
O1 C22 C23 C24 178.4(6) . . . . ?
C20 C19 C24 C23 0.0(10) . . . . ?
C17 C19 C24 C23 -176.5(6) . . . . ?
C22 C23 C24 C19 -1.3(11) . . . . ?
C2 C1 C26 C31 -35.6(10) . . . . ?
S1 C1 C26 C31 143.5(5) . . . . ?
C2 C1 C26 C27 146.9(6) . . . . ?
S1 C1 C26 C27 -34.0(7) . . . . ?
C31 C26 C27 C28 1.5(9) . . . . ?
C1 C26 C27 C28 179.0(6) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C27 C28 C29 O2 -179.8(6) . . . . ?
C32 O2 C29 C28 -176.7(7) . . . . ?
C32 O2 C29 C30 3.9(10) . . . . ?
C28 C29 C30 C31 -0.3(10) . . . . ?
O2 C29 C30 C31 179.1(6) . . . . ?
C27 C26 C31 C30 -2.1(9) . . . . ?
C1 C26 C31 C30 -179.6(6) . . . . ?
C29 C30 C31 C26 1.6(10) . . . . ?

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
C5 H5B O1 0.98 2.42 3.325(8) 153.2 4_565
C15 H15A S3 0.98 2.99 3.749(6) 135.4 2_746

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.082
_exptl_crystal_recrystallization_method 'Vapour Deposition'
