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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd16681
_database_code_depnum_ccdc_archive 'CCDC 1518151'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N2 O2 S'
_chemical_formula_weight         452.55

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2498(12)
_cell_length_b                   12.7345(14)
_cell_length_c                   16.7793(19)
_cell_angle_alpha                70.203(2)
_cell_angle_beta                 82.010(2)
_cell_angle_gamma                81.806(3)
_cell_volume                     2228.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      4.660
_cell_measurement_theta_max      42.893

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12945
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8278
_reflns_number_gt                5448
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0746P)²+0.1048P] 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         8278
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.029
_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 0.67079(7) 0.37787(7) 0.15652(6) 0.0544(3) Uani 1 1 d . . . . .
S2 S 0.57352(7) 0.73348(8) 0.40945(5) 0.0549(3) Uani 1 1 d . . . . .
N1 N 0.6691(2) 0.82412(19) 0.10595(14) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.7723(2) 0.4660(2) 0.11439(16) 0.0473(6) Uani 1 1 d . . . . .
N3 N 0.9181(2) 0.84459(18) 0.58990(14) 0.0396(6) Uani 1 1 d . . . . .
N4 N 0.5855(2) 0.7891(2) 0.48158(15) 0.0481(6) Uani 1 1 d . . . . .
O1 O 0.6347(2) 0.3488(2) 0.08910(17) 0.0765(7) Uani 1 1 d . . . . .
O2 O 0.7216(2) 0.29173(18) 0.22643(17) 0.0705(7) Uani 1 1 d . . . . .
O3 O 0.5675(2) 0.8228(2) 0.33060(13) 0.0691(7) Uani 1 1 d . . . . .
O4 O 0.4766(2) 0.6644(2) 0.44213(15) 0.0756(7) Uani 1 1 d . . . . .
C1 C 0.5456(2) 0.8492(2) 0.09665(17) 0.0392(7) Uani 1 1 d . . . . .
C2 C 0.4721(3) 0.9266(3) 0.1269(2) 0.0564(8) Uani 1 1 d . . . . .
H2 H 0.5032 0.9616 0.1588 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3531(3) 0.9526(3) 0.1102(2) 0.0636(9) Uani 1 1 d . . . . .
H3 H 0.3047 1.0052 0.1307 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3052(3) 0.9016(3) 0.0635(2) 0.0563(9) Uani 1 1 d . . . . .
H4 H 0.2262 0.9228 0.0496 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3737(3) 0.8201(3) 0.0378(2) 0.0509(8) Uani 1 1 d . . . . .
H5 H 0.3398 0.7831 0.0088 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4951(3) 0.7909(2) 0.05428(17) 0.0411(7) Uani 1 1 d . . . . .
C7 C 0.5656(3) 0.6986(3) 0.03443(18) 0.0458(7) Uani 1 1 d . . . . .
H7 H 0.5306 0.6599 0.0072 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6799(3) 0.6654(2) 0.05332(17) 0.0403(7) Uani 1 1 d . . . . .
C9 C 0.7380(2) 0.7323(2) 0.08759(16) 0.0369(6) Uani 1 1 d . . . . .
C10 C 0.8572(2) 0.7319(2) 0.09937(17) 0.0388(7) Uani 1 1 d . . . . .
C11 C 0.9607(3) 0.6507(3) 0.08871(19) 0.0458(7) Uani 1 1 d . . . . .
C12 C 0.9557(3) 0.5406(3) 0.1217(2) 0.0531(8) Uani 1 1 d . . . . .
H12 H 1.0241 0.4938 0.1129 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8480(3) 0.4876(3) 0.1718(2) 0.0509(8) Uani 1 1 d . . . . .
H13A H 0.8016 0.5367 0.2007 0.061 Uiso 1 1 calc R U . . .
H13B H 0.8730 0.4175 0.2145 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7451(3) 0.5609(3) 0.03793(19) 0.0496(8) Uani 1 1 d . . . . .
H14A H 0.6965 0.5367 0.0052 0.060 Uiso 1 1 calc R U . . .
H14B H 0.8204 0.5802 0.0033 0.060 Uiso 1 1 calc R U . . .
C15 C 1.0738(3) 0.6984(3) 0.0379(2) 0.0597(9) Uani 1 1 d . . . . .
H15A H 1.1206 0.7166 0.0742 0.090 Uiso 1 1 calc R U . . .
H15B H 1.0522 0.7649 -0.0080 0.090 Uiso 1 1 calc R U . . .
H15C H 1.1205 0.6439 0.0152 0.090 Uiso 1 1 calc R U . . .
C16 C 0.8639(2) 0.8274(2) 0.12392(16) 0.0379(7) Uani 1 1 d . . . . .
C17 C 0.7477(3) 0.8838(2) 0.12841(16) 0.0388(7) Uani 1 1 d . . . . .
C18 C 0.7271(3) 0.9810(3) 0.15083(19) 0.0504(8) Uani 1 1 d . . . . .
H18 H 0.6498 1.0179 0.1537 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8225(3) 1.0206(3) 0.1684(2) 0.0593(9) Uani 1 1 d . . . . .
H19 H 0.8102 1.0860 0.1828 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9385(3) 0.9658(3) 0.1655(2) 0.0571(9) Uani 1 1 d . . . . .
H20 H 1.0021 0.9947 0.1784 0.069 Uiso 1 1 calc R U . . .
C21 C 0.9598(3) 0.8702(3) 0.14394(19) 0.0488(8) Uani 1 1 d . . . . .
H21 H 1.0373 0.8336 0.1425 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5447(3) 0.4500(2) 0.19621(19) 0.0450(7) Uani 1 1 d . . . . .
C23 C 0.4372(3) 0.4683(3) 0.1620(2) 0.0668(10) Uani 1 1 d . . . . .
H23 H 0.4286 0.4376 0.1204 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3418(3) 0.5323(4) 0.1894(2) 0.0781(12) Uani 1 1 d . . . . .
H24 H 0.2682 0.5418 0.1674 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3525(3) 0.5827(3) 0.2487(2) 0.0668(10) Uani 1 1 d . . . . .
C26 C 0.4611(4) 0.5598(3) 0.2829(2) 0.0695(10) Uani 1 1 d . . . . .
H26 H 0.4704 0.5905 0.3244 0.083 Uiso 1 1 calc R U . . .
C27 C 0.5554(3) 0.4942(3) 0.2587(2) 0.0568(9) Uani 1 1 d . . . . .
H27 H 0.6269 0.4793 0.2843 0.068 Uiso 1 1 calc R U . . .
C28 C 0.2529(4) 0.6603(4) 0.2734(3) 0.1121(17) Uani 1 1 d . . . . .
H28A H 0.2773 0.7348 0.2545 0.168 Uiso 1 1 calc R U . . .
H28B H 0.2355 0.6355 0.3341 0.168 Uiso 1 1 calc R U . . .
H28C H 0.1821 0.6606 0.2473 0.168 Uiso 1 1 calc R U . . .
C29 C 1.0165(3) 0.8550(2) 0.52675(19) 0.0415(7) Uani 1 1 d . . . . .
C30 C 1.1362(3) 0.8455(3) 0.5423(2) 0.0634(9) Uani 1 1 d . . . . .
H30 H 1.1551 0.8029 0.5973 0.076 Uiso 1 1 calc R U . . .
C31 C 1.2268(3) 0.8543(3) 0.4777(3) 0.0699(10) Uani 1 1 d . . . . .
H31 H 1.3063 0.8478 0.4896 0.084 Uiso 1 1 calc R U . . .
C32 C 1.2035(3) 0.8725(3) 0.3966(2) 0.0656(10) Uani 1 1 d . . . . .
H32 H 1.2661 0.8783 0.3533 0.079 Uiso 1 1 calc R U . . .
C33 C 1.0876(3) 0.8819(3) 0.3801(2) 0.0628(9) Uani 1 1 d . . . . .
H33 H 1.0710 0.8943 0.3247 0.075 Uiso 1 1 calc R U . . .
C34 C 0.9918(3) 0.8737(3) 0.44377(19) 0.0477(8) Uani 1 1 d . . . . .
C35 C 0.8687(3) 0.8843(3) 0.42581(19) 0.0502(8) Uani 1 1 d . . . . .
H35 H 0.8533 0.9004 0.3696 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7752(3) 0.8724(2) 0.48552(17) 0.0403(7) Uani 1 1 d . . . . .
C37 C 0.7972(2) 0.8498(2) 0.57229(18) 0.0397(7) Uani 1 1 d . . . . .
C38 C 0.7221(3) 0.8338(2) 0.64700(18) 0.0418(7) Uani 1 1 d . . . . .
C39 C 0.5901(3) 0.8343(3) 0.66022(18) 0.0463(7) Uani 1 1 d . . . . .
C40 C 0.5296(3) 0.7798(3) 0.62689(19) 0.0545(8) Uani 1 1 d . . . . .
H40 H 0.4464 0.7828 0.6400 0.065 Uiso 1 1 calc R U . . .
C41 C 0.5841(3) 0.7149(3) 0.57065(19) 0.0542(8) Uani 1 1 d . . . . .
H41A H 0.6658 0.6848 0.5840 0.065 Uiso 1 1 calc R U . . .
H41B H 0.5378 0.6527 0.5791 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6483(3) 0.8901(2) 0.46030(18) 0.0475(8) Uani 1 1 d . . . . .
H42A H 0.6005 0.9407 0.4873 0.057 Uiso 1 1 calc R U . . .
H42B H 0.6510 0.9273 0.3993 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5222(3) 0.8996(3) 0.7152(2) 0.0694(10) Uani 1 1 d . . . . .
H43A H 0.4375 0.9073 0.7090 0.104 Uiso 1 1 calc R U . . .
H43B H 0.5500 0.9727 0.6978 0.104 Uiso 1 1 calc R U . . .
H43C H 0.5357 0.8606 0.7736 0.104 Uiso 1 1 calc R U . . .
C44 C 0.7968(3) 0.8171(2) 0.71295(18) 0.0422(7) Uani 1 1 d . . . . .
C45 C 0.9171(3) 0.8243(2) 0.67669(18) 0.0402(7) Uani 1 1 d . . . . .
C46 C 1.0102(3) 0.8086(3) 0.7278(2) 0.0523(8) Uani 1 1 d . . . . .
H46 H 1.0900 0.8130 0.7043 0.063 Uiso 1 1 calc R U . . .
C47 C 0.9810(3) 0.7866(3) 0.8136(2) 0.0563(9) Uani 1 1 d . . . . .
H47 H 1.0422 0.7761 0.8483 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8640(3) 0.7797(3) 0.84951(19) 0.0551(9) Uani 1 1 d . . . . .
H48 H 0.8473 0.7655 0.9079 0.066 Uiso 1 1 calc R U . . .
C49 C 0.7718(3) 0.7934(3) 0.80098(19) 0.0515(8) Uani 1 1 d . . . . .
H49 H 0.6930 0.7870 0.8261 0.062 Uiso 1 1 calc R U . . .
C50 C 0.7052(3) 0.6444(3) 0.40144(19) 0.0523(8) Uani 1 1 d . . . . .
C51 C 0.7993(3) 0.6847(3) 0.3424(2) 0.0604(9) Uani 1 1 d . . . . .
H51 H 0.7923 0.7581 0.3054 0.072 Uiso 1 1 calc R U . . .
C52 C 0.9033(3) 0.6161(3) 0.3385(2) 0.0678(10) Uani 1 1 d . . . . .
H52 H 0.9665 0.6440 0.2982 0.081 Uiso 1 1 calc R U . . .
C53 C 0.9179(4) 0.5070(3) 0.3922(3) 0.0707(10) Uani 1 1 d . . . . .
C54 C 0.8213(4) 0.4675(3) 0.4496(3) 0.0805(12) Uani 1 1 d . . . . .
H54 H 0.8279 0.3936 0.4858 0.097 Uiso 1 1 calc R U . . .
C55 C 0.7156(4) 0.5346(3) 0.4547(2) 0.0712(11) Uani 1 1 d . . . . .
H55 H 0.6514 0.5063 0.4939 0.085 Uiso 1 1 calc R U . . .
C56 C 1.0342(4) 0.4328(3) 0.3883(3) 0.1101(17) Uani 1 1 d . . . . .
H56A H 1.0417 0.4114 0.3381 0.165 Uiso 1 1 calc R U . . .
H56B H 1.0339 0.3669 0.4378 0.165 Uiso 1 1 calc R U . . .
H56C H 1.1010 0.4730 0.3867 0.165 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 O1 1.427(2) . ?
S1 O2 1.429(2) . ?
S1 N2 1.633(3) . ?
S1 C22 1.755(3) . ?
S2 O3 1.425(2) . ?
S2 O4 1.429(2) . ?
S2 N4 1.625(3) . ?
S2 C50 1.751(4) . ?
N1 C1 1.399(3) . ?
N1 C17 1.406(3) . ?
N1 C9 1.407(3) . ?
N2 C14 1.468(4) . ?
N2 C13 1.484(4) . ?
N3 C45 1.389(3) . ?
N3 C29 1.410(4) . ?
N3 C37 1.419(3) . ?
N4 C42 1.469(4) . ?
N4 C41 1.472(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.403(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(4) . ?
C7 C8 1.342(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.442(4) . ?
C8 C14 1.509(4) . ?
C9 C10 1.382(4) . ?
C10 C16 1.424(4) . ?
C10 C11 1.477(4) . ?
C11 C12 1.328(4) . ?
C11 C15 1.511(4) . ?
C12 C13 1.482(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.402(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.355(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.366(4) . ?
C22 C27 1.373(4) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C28 1.495(5) . ?
C26 C27 1.359(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.388(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.367(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.436(4) . ?
C35 C36 1.335(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.435(4) . ?
C36 C42 1.510(4) . ?
C37 C38 1.381(4) . ?
C38 C44 1.423(4) . ?
C38 C39 1.470(4) . ?
C39 C40 1.327(4) . ?
C39 C43 1.506(4) . ?
C40 C41 1.474(4) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C49 1.399(4) . ?
C44 C45 1.407(4) . ?
C45 C46 1.396(4) . ?
C46 C47 1.371(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.362(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.373(4) . ?
C50 C55 1.380(5) . ?
C51 C52 1.365(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.378(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(5) . ?
C53 C56 1.508(5) . ?
C54 C55 1.372(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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
O1 S1 O2 119.46(16) . . ?
O1 S1 N2 107.10(14) . . ?
O2 S1 N2 106.35(13) . . ?
O1 S1 C22 107.32(14) . . ?
O2 S1 C22 108.64(15) . . ?
N2 S1 C22 107.42(13) . . ?
O3 S2 O4 120.01(15) . . ?
O3 S2 N4 107.00(14) . . ?
O4 S2 N4 105.87(14) . . ?
O3 S2 C50 108.12(15) . . ?
O4 S2 C50 107.14(16) . . ?
N4 S2 C50 108.24(14) . . ?
C1 N1 C17 129.3(2) . . ?
C1 N1 C9 122.7(2) . . ?
C17 N1 C9 107.9(2) . . ?
C14 N2 C13 115.8(2) . . ?
C14 N2 S1 117.63(19) . . ?
C13 N2 S1 118.3(2) . . ?
C45 N3 C29 129.6(2) . . ?
C45 N3 C37 107.7(2) . . ?
C29 N3 C37 122.7(2) . . ?
C42 N4 C41 115.9(2) . . ?
C42 N4 S2 120.9(2) . . ?
C41 N4 S2 117.8(2) . . ?
C2 C1 N1 123.8(3) . . ?
C2 C1 C6 119.0(3) . . ?
N1 C1 C6 117.2(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 121.7(3) . . ?
C1 C6 C7 119.4(3) . . ?
C8 C7 C6 123.0(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C14 120.1(3) . . ?
C9 C8 C14 121.5(3) . . ?
C10 C9 N1 109.4(2) . . ?
C10 C9 C8 131.9(3) . . ?
N1 C9 C8 118.4(2) . . ?
C9 C10 C16 106.8(2) . . ?
C9 C10 C11 128.2(3) . . ?
C16 C10 C11 125.0(2) . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 C15 120.9(3) . . ?
C10 C11 C15 116.9(3) . . ?
C11 C12 C13 124.0(3) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 N2 109.7(3) . . ?
C12 C13 H13A 109.7 . . ?
N2 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
N2 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C8 115.8(2) . . ?
N2 C14 H14A 108.3 . . ?
C8 C14 H14A 108.3 . . ?
N2 C14 H14B 108.3 . . ?
C8 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.5(3) . . ?
C21 C16 C10 132.7(3) . . ?
C17 C16 C10 108.8(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 N1 131.5(3) . . ?
C16 C17 N1 107.1(2) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 S1 120.5(3) . . ?
C27 C22 S1 120.0(2) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 116.4(3) . . ?
C26 C25 C28 121.3(4) . . ?
C24 C25 C28 122.3(4) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.1(3) . . ?
C30 C29 N3 124.3(3) . . ?
C34 C29 N3 117.6(2) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 121.7(3) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 122.0(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C29 C34 C33 119.0(3) . . ?
C29 C34 C35 119.3(3) . . ?
C33 C34 C35 121.7(3) . . ?
C36 C35 C34 123.4(3) . . ?
C36 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 C42 119.8(3) . . ?
C37 C36 C42 121.1(3) . . ?
C38 C37 N3 109.1(2) . . ?
C38 C37 C36 133.0(3) . . ?
N3 C37 C36 117.9(2) . . ?
C37 C38 C44 106.9(2) . . ?
C37 C38 C39 128.9(3) . . ?
C44 C38 C39 124.1(3) . . ?
C40 C39 C38 123.3(3) . . ?
C40 C39 C43 119.3(3) . . ?
C38 C39 C43 117.4(3) . . ?
C39 C40 C41 125.0(3) . . ?
C39 C40 H40 117.5 . . ?
C41 C40 H40 117.5 . . ?
N4 C41 C40 109.0(3) . . ?
N4 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
N4 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N4 C42 C36 116.5(2) . . ?
N4 C42 H42A 108.2 . . ?
C36 C42 H42A 108.2 . . ?
N4 C42 H42B 108.2 . . ?
C36 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 C38 132.5(3) . . ?
C45 C44 C38 108.3(2) . . ?
N3 C45 C46 131.6(3) . . ?
N3 C45 C44 108.0(2) . . ?
C46 C45 C44 120.4(3) . . ?
C47 C46 C45 118.2(3) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C48 C47 C46 121.8(3) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C44 119.4(3) . . ?
C48 C49 H49 120.3 . . ?
C44 C49 H49 120.3 . . ?
C51 C50 C55 119.8(3) . . ?
C51 C50 S2 119.7(3) . . ?
C55 C50 S2 120.5(3) . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 122.3(3) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C54 C53 C52 117.3(4) . . ?
C54 C53 C56 121.0(3) . . ?
C52 C53 C56 121.7(4) . . ?
C55 C54 C53 121.6(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C50 119.6(3) . . ?
C54 C55 H55 120.2 . . ?
C50 C55 H55 120.2 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
O1 S1 N2 C14 48.3(2) . . . . ?
O2 S1 N2 C14 177.1(2) . . . . ?
C22 S1 N2 C14 -66.7(2) . . . . ?
O1 S1 N2 C13 -164.5(2) . . . . ?
O2 S1 N2 C13 -35.7(3) . . . . ?
C22 S1 N2 C13 80.5(2) . . . . ?
O3 S2 N4 C42 -31.7(3) . . . . ?
O4 S2 N4 C42 -160.8(2) . . . . ?
C50 S2 N4 C42 84.6(2) . . . . ?
O3 S2 N4 C41 175.5(2) . . . . ?
O4 S2 N4 C41 46.4(3) . . . . ?
C50 S2 N4 C41 -68.2(2) . . . . ?
C17 N1 C1 C2 -15.3(4) . . . . ?
C9 N1 C1 C2 169.0(3) . . . . ?
C17 N1 C1 C6 165.1(3) . . . . ?
C9 N1 C1 C6 -10.6(4) . . . . ?
N1 C1 C2 C3 175.5(3) . . . . ?
C6 C1 C2 C3 -4.9(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 3.9(5) . . . . ?
C3 C4 C5 C6 -3.3(5) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 174.3(3) . . . . ?
C2 C1 C6 C5 5.3(4) . . . . ?
N1 C1 C6 C5 -175.0(2) . . . . ?
C2 C1 C6 C7 -170.4(3) . . . . ?
N1 C1 C6 C7 9.3(4) . . . . ?
C5 C6 C7 C8 -176.6(3) . . . . ?
C1 C6 C7 C8 -1.1(4) . . . . ?
C6 C7 C8 C9 -6.2(4) . . . . ?
C6 C7 C8 C14 174.3(3) . . . . ?
C1 N1 C9 C10 177.5(2) . . . . ?
C17 N1 C9 C10 1.0(3) . . . . ?
C1 N1 C9 C8 3.6(4) . . . . ?
C17 N1 C9 C8 -172.9(2) . . . . ?
C7 C8 C9 C10 -167.3(3) . . . . ?
C14 C8 C9 C10 12.1(5) . . . . ?
C7 C8 C9 N1 5.0(4) . . . . ?
C14 C8 C9 N1 -175.6(2) . . . . ?
N1 C9 C10 C16 -1.3(3) . . . . ?
C8 C9 C10 C16 171.5(3) . . . . ?
N1 C9 C10 C11 179.1(3) . . . . ?
C8 C9 C10 C11 -8.0(5) . . . . ?
C9 C10 C11 C12 -47.6(5) . . . . ?
C16 C10 C11 C12 132.9(3) . . . . ?
C9 C10 C11 C15 132.3(3) . . . . ?
C16 C10 C11 C15 -47.2(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C15 C11 C12 C13 -179.6(3) . . . . ?
C11 C12 C13 N2 91.8(4) . . . . ?
C14 N2 C13 C12 -49.2(3) . . . . ?
S1 N2 C13 C12 163.0(2) . . . . ?
C13 N2 C14 C8 -58.9(3) . . . . ?
S1 N2 C14 C8 89.1(3) . . . . ?
C7 C8 C14 N2 -111.8(3) . . . . ?
C9 C8 C14 N2 68.7(4) . . . . ?
C9 C10 C16 C21 -179.8(3) . . . . ?
C11 C10 C16 C21 -0.2(5) . . . . ?
C9 C10 C16 C17 1.1(3) . . . . ?
C11 C10 C16 C17 -179.3(3) . . . . ?
C21 C16 C17 C18 1.0(4) . . . . ?
C10 C16 C17 C18 -179.8(3) . . . . ?
C21 C16 C17 N1 -179.7(2) . . . . ?
C10 C16 C17 N1 -0.5(3) . . . . ?
C1 N1 C17 C18 2.7(5) . . . . ?
C9 N1 C17 C18 178.9(3) . . . . ?
C1 N1 C17 C16 -176.5(2) . . . . ?
C9 N1 C17 C16 -0.3(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
N1 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C17 C16 C21 C20 -1.2(4) . . . . ?
C10 C16 C21 C20 179.8(3) . . . . ?
O1 S1 C22 C23 0.2(3) . . . . ?
O2 S1 C22 C23 -130.3(3) . . . . ?
N2 S1 C22 C23 115.0(3) . . . . ?
O1 S1 C22 C27 -176.1(3) . . . . ?
O2 S1 C22 C27 53.5(3) . . . . ?
N2 S1 C22 C27 -61.2(3) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
S1 C22 C23 C24 -175.1(3) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C23 C24 C25 C26 -4.0(6) . . . . ?
C23 C24 C25 C28 174.6(4) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C28 C25 C26 C27 -176.6(3) . . . . ?
C25 C26 C27 C22 1.5(5) . . . . ?
C23 C22 C27 C26 -3.1(5) . . . . ?
S1 C22 C27 C26 173.2(3) . . . . ?
C45 N3 C29 C30 0.3(5) . . . . ?
C37 N3 C29 C30 -177.1(3) . . . . ?
C45 N3 C29 C34 178.9(3) . . . . ?
C37 N3 C29 C34 1.5(4) . . . . ?
C34 C29 C30 C31 0.0(5) . . . . ?
N3 C29 C30 C31 178.6(3) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
N3 C29 C34 C33 -178.6(3) . . . . ?
C30 C29 C34 C35 -179.7(3) . . . . ?
N3 C29 C34 C35 1.6(4) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C32 C33 C34 C35 179.7(3) . . . . ?
C29 C34 C35 C36 -3.1(5) . . . . ?
C33 C34 C35 C36 177.1(3) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C34 C35 C36 C42 177.3(3) . . . . ?
C45 N3 C37 C38 0.5(3) . . . . ?
C29 N3 C37 C38 178.4(2) . . . . ?
C45 N3 C37 C36 178.8(2) . . . . ?
C29 N3 C37 C36 -3.3(4) . . . . ?
C35 C36 C37 C38 179.7(3) . . . . ?
C42 C36 C37 C38 3.7(5) . . . . ?
C35 C36 C37 N3 1.9(4) . . . . ?
C42 C36 C37 N3 -174.2(2) . . . . ?
N3 C37 C38 C44 -0.6(3) . . . . ?
C36 C37 C38 C44 -178.6(3) . . . . ?
N3 C37 C38 C39 178.7(3) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 46.4(5) . . . . ?
C44 C38 C39 C40 -134.4(3) . . . . ?
C37 C38 C39 C43 -134.1(3) . . . . ?
C44 C38 C39 C43 45.0(4) . . . . ?
C38 C39 C40 C41 -2.0(5) . . . . ?
C43 C39 C40 C41 178.6(3) . . . . ?
C42 N4 C41 C40 57.0(3) . . . . ?
S2 N4 C41 C40 -148.9(2) . . . . ?
C39 C40 C41 N4 -90.9(4) . . . . ?
C41 N4 C42 C36 51.6(4) . . . . ?
S2 N4 C42 C36 -101.6(3) . . . . ?
C35 C36 C42 N4 107.8(3) . . . . ?
C37 C36 C42 N4 -76.2(4) . . . . ?
C37 C38 C44 C49 -177.4(3) . . . . ?
C39 C38 C44 C49 3.3(5) . . . . ?
C37 C38 C44 C45 0.5(3) . . . . ?
C39 C38 C44 C45 -178.8(3) . . . . ?
C29 N3 C45 C46 0.3(5) . . . . ?
C37 N3 C45 C46 178.0(3) . . . . ?
C29 N3 C45 C44 -177.8(3) . . . . ?
C37 N3 C45 C44 -0.1(3) . . . . ?
C49 C44 C45 N3 178.0(3) . . . . ?
C38 C44 C45 N3 -0.2(3) . . . . ?
C49 C44 C45 C46 -0.4(4) . . . . ?
C38 C44 C45 C46 -178.6(3) . . . . ?
N3 C45 C46 C47 -178.2(3) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C49 0.7(5) . . . . ?
C47 C48 C49 C44 -1.3(5) . . . . ?
C45 C44 C49 C48 1.2(4) . . . . ?
C38 C44 C49 C48 178.9(3) . . . . ?
O3 S2 C50 C51 22.5(3) . . . . ?
O4 S2 C50 C51 153.2(3) . . . . ?
N4 S2 C50 C51 -93.1(3) . . . . ?
O3 S2 C50 C55 -158.4(3) . . . . ?
O4 S2 C50 C55 -27.7(3) . . . . ?
N4 S2 C50 C55 86.1(3) . . . . ?
C55 C50 C51 C52 -1.5(5) . . . . ?
S2 C50 C51 C52 177.7(3) . . . . ?
C50 C51 C52 C53 -0.2(6) . . . . ?
C51 C52 C53 C54 1.7(6) . . . . ?
C51 C52 C53 C56 -178.8(4) . . . . ?
C52 C53 C54 C55 -1.5(6) . . . . ?
C56 C53 C54 C55 179.0(4) . . . . ?
C53 C54 C55 C50 -0.2(6) . . . . ?
C51 C50 C55 C54 1.7(5) . . . . ?
S2 C50 C55 C54 -177.5(3) . . . . ?

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
C42 H42B O3 0.97 2.38 2.887(4) 111.8 .
C46 H46 O2 0.93 2.54 3.195(4) 127.7 2_766
C55 H55 O4 0.93 2.61 3.413(4) 144.3 2_666

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cd17150
_database_code_depnum_ccdc_archive 'CCDC 1544297'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N2 O2 S'
_chemical_formula_weight         438.52

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.219(2)
_cell_length_b                   10.845(2)
_cell_length_c                   10.965(2)
_cell_angle_alpha                91.398(4)
_cell_angle_beta                 102.876(5)
_cell_angle_gamma                92.881(5)
_cell_volume                     1066.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    995
_cell_measurement_theta_min      5.233
_cell_measurement_theta_max      41.020

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5822
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             3727
_reflns_number_gt                2409
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0757P)²] 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         3727
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46015(9) 0.21019(7) 0.39758(8) 0.0581(3) Uani 1 1 d . . . . .
N1 N -0.0040(3) -0.1735(2) 0.0878(2) 0.0475(6) Uani 1 1 d . . . . .
N2 N 0.3311(3) 0.1033(2) 0.3366(2) 0.0535(6) Uani 1 1 d . . . . .
O1 O 0.5165(2) 0.18069(19) 0.52493(19) 0.0692(6) Uani 1 1 d . . . . .
O2 O 0.5587(2) 0.2196(2) 0.3143(2) 0.0775(7) Uani 1 1 d . . . . .
C1 C 0.0735(3) -0.2349(2) 0.0096(2) 0.0467(7) Uani 1 1 d . . . . .
C2 C 0.0181(4) -0.3426(3) -0.0601(3) 0.0585(8) Uani 1 1 d . . . . .
H2 H -0.0741 -0.3784 -0.0550 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0985(4) -0.3970(3) -0.1367(3) 0.0670(9) Uani 1 1 d . . . . .
H3 H 0.0600 -0.4692 -0.1824 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2349(4) -0.3462(3) -0.1466(3) 0.0677(9) Uani 1 1 d . . . . .
H4 H 0.2887 -0.3837 -0.1980 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2902(4) -0.2391(3) -0.0793(3) 0.0638(9) Uani 1 1 d . . . . .
H5 H 0.3820 -0.2039 -0.0861 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2116(3) -0.1821(3) -0.0010(3) 0.0503(7) Uani 1 1 d . . . . .
C7 C 0.2684(3) -0.0678(3) 0.0666(3) 0.0523(7) Uani 1 1 d . . . . .
H7 H 0.3598 -0.0333 0.0580 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1954(3) -0.0091(2) 0.1413(2) 0.0475(7) Uani 1 1 d . . . . .
C9 C 0.0543(3) -0.0619(2) 0.1561(2) 0.0474(7) Uani 1 1 d . . . . .
C10 C -0.0461(3) -0.0221(3) 0.2221(3) 0.0537(8) Uani 1 1 d . . . . .
C11 C -0.1720(3) -0.1080(3) 0.1942(3) 0.0542(8) Uani 1 1 d . . . . .
C12 C -0.1439(3) -0.2030(3) 0.1137(3) 0.0508(7) Uani 1 1 d . . . . .
C13 C -0.2469(4) -0.3032(3) 0.0781(3) 0.0633(8) Uani 1 1 d . . . . .
H13 H -0.2289 -0.3668 0.0259 0.076 Uiso 1 1 calc R U . . .
C14 C -0.3754(4) -0.3057(4) 0.1217(3) 0.0777(10) Uani 1 1 d . . . . .
H14 H -0.4439 -0.3729 0.0997 0.093 Uiso 1 1 calc R U . . .
C15 C -0.4061(4) -0.2111(4) 0.1974(3) 0.0774(10) Uani 1 1 d . . . . .
H15 H -0.4958 -0.2144 0.2231 0.093 Uiso 1 1 calc R U . . .
C16 C -0.3060(4) -0.1128(3) 0.2349(3) 0.0670(9) Uani 1 1 d . . . . .
H16 H -0.3265 -0.0499 0.2866 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2579(3) 0.1145(2) 0.2037(3) 0.0547(8) Uani 1 1 d . . . . .
H17A H 0.3295 0.1500 0.1598 0.066 Uiso 1 1 calc R U . . .
H17B H 0.1777 0.1702 0.1973 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2330(4) 0.0537(3) 0.4160(3) 0.0640(9) Uani 1 1 d . . . . .
H18A H 0.2860 0.0632 0.5029 0.077 Uiso 1 1 calc R U . . .
H18B H 0.2127 -0.0340 0.3965 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0888(4) 0.1131(3) 0.4016(3) 0.0737(10) Uani 1 1 d . . . . .
H19 H 0.0827 0.1769 0.4581 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0326(4) 0.0809(3) 0.3131(3) 0.0706(10) Uani 1 1 d . . . . .
H20 H -0.1152 0.1277 0.3089 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3738(3) 0.3518(3) 0.3963(3) 0.0523(7) Uani 1 1 d . . . . .
C22 C 0.3164(4) 0.3874(3) 0.4971(3) 0.0641(9) Uani 1 1 d . . . . .
H22 H 0.3287 0.3397 0.5676 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2405(4) 0.4950(3) 0.4921(3) 0.0732(10) Uani 1 1 d . . . . .
H23 H 0.2018 0.5184 0.5601 0.088 Uiso 1 1 calc R U . . .
C24 C 0.2205(4) 0.5683(3) 0.3895(4) 0.0743(10) Uani 1 1 d . . . . .
C25 C 0.2819(4) 0.5320(3) 0.2915(4) 0.0789(11) Uani 1 1 d . . . . .
H25 H 0.2724 0.5811 0.2221 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3573(4) 0.4247(3) 0.2934(3) 0.0645(9) Uani 1 1 d . . . . .
H26 H 0.3966 0.4019 0.2257 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1363(5) 0.6853(3) 0.3873(4) 0.1128(16) Uani 1 1 d . . . . .
H27A H 0.1673 0.7415 0.3304 0.169 Uiso 1 1 calc R U . . .
H27B H 0.1572 0.7233 0.4697 0.169 Uiso 1 1 calc R U . . .
H27C H 0.0313 0.6650 0.3602 0.169 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 O2 1.427(2) . ?
S1 O1 1.427(2) . ?
S1 N2 1.636(3) . ?
S1 C21 1.764(3) . ?
N1 C12 1.404(4) . ?
N1 C1 1.408(3) . ?
N1 C9 1.423(3) . ?
N2 C17 1.475(3) . ?
N2 C18 1.479(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.399(4) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(4) . ?
C7 C8 1.339(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.439(4) . ?
C8 C17 1.515(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.424(4) . ?
C10 C20 1.461(4) . ?
C11 C16 1.403(4) . ?
C11 C12 1.412(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.485(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.332(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.379(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 C27 1.518(4) . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.81(14) . . ?
O2 S1 N2 106.45(13) . . ?
O1 S1 N2 107.10(13) . . ?
O2 S1 C21 107.21(15) . . ?
O1 S1 C21 108.05(14) . . ?
N2 S1 C21 107.68(13) . . ?
C12 N1 C1 130.3(2) . . ?
C12 N1 C9 107.6(2) . . ?
C1 N1 C9 122.2(2) . . ?
C17 N2 C18 115.0(2) . . ?
C17 N2 S1 116.53(18) . . ?
C18 N2 S1 118.24(19) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 N1 123.5(3) . . ?
C6 C1 N1 117.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 121.0(3) . . ?
C1 C6 C7 119.5(3) . . ?
C8 C7 C6 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 C17 120.0(3) . . ?
C9 C8 C17 120.9(2) . . ?
C10 C9 N1 109.4(3) . . ?
C10 C9 C8 132.1(3) . . ?
N1 C9 C8 118.4(2) . . ?
C9 C10 C11 107.1(3) . . ?
C9 C10 C20 130.1(3) . . ?
C11 C10 C20 122.7(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 C10 131.6(3) . . ?
C12 C11 C10 108.7(3) . . ?
C13 C12 N1 132.7(3) . . ?
C13 C12 C11 120.1(3) . . ?
N1 C12 C11 107.2(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
N2 C17 C8 112.2(2) . . ?
N2 C17 H17A 109.2 . . ?
C8 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C8 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C19 114.8(3) . . ?
N2 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 124.3(3) . . ?
C20 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C19 C20 C10 125.2(3) . . ?
C19 C20 H20 117.4 . . ?
C10 C20 H20 117.4 . . ?
C26 C21 C22 119.6(3) . . ?
C26 C21 S1 120.6(2) . . ?
C22 C21 S1 119.7(2) . . ?
C21 C22 C23 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 117.4(3) . . ?
C23 C24 C27 120.5(4) . . ?
C25 C24 C27 122.1(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 119.7(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O2 S1 N2 C17 -50.0(2) . . . . ?
O1 S1 N2 C17 -179.30(19) . . . . ?
C21 S1 N2 C17 64.7(2) . . . . ?
O2 S1 N2 C18 166.5(2) . . . . ?
O1 S1 N2 C18 37.2(2) . . . . ?
C21 S1 N2 C18 -78.8(2) . . . . ?
C12 N1 C1 C2 0.4(4) . . . . ?
C9 N1 C1 C2 -178.7(2) . . . . ?
C12 N1 C1 C6 178.4(2) . . . . ?
C9 N1 C1 C6 -0.7(4) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 178.8(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -178.2(3) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
N1 C1 C6 C5 -178.9(2) . . . . ?
C2 C1 C6 C7 177.6(2) . . . . ?
N1 C1 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C1 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C8 C17 -176.5(2) . . . . ?
C12 N1 C9 C10 -0.4(3) . . . . ?
C1 N1 C9 C10 178.9(2) . . . . ?
C12 N1 C9 C8 -177.6(2) . . . . ?
C1 N1 C9 C8 1.7(4) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C17 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 N1 -1.5(4) . . . . ?
C17 C8 C9 N1 175.3(2) . . . . ?
N1 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C11 175.6(3) . . . . ?
N1 C9 C10 C20 174.3(3) . . . . ?
C8 C9 C10 C20 -9.0(5) . . . . ?
C9 C10 C11 C16 -179.9(3) . . . . ?
C20 C10 C11 C16 4.3(5) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C20 C10 C11 C12 -173.7(3) . . . . ?
C1 N1 C12 C13 4.2(5) . . . . ?
C9 N1 C12 C13 -176.7(3) . . . . ?
C1 N1 C12 C11 -177.5(2) . . . . ?
C9 N1 C12 C11 1.7(3) . . . . ?
C16 C11 C12 C13 -2.0(4) . . . . ?
C10 C11 C12 C13 176.2(3) . . . . ?
C16 C11 C12 N1 179.4(2) . . . . ?
C10 C11 C12 N1 -2.4(3) . . . . ?
N1 C12 C13 C14 179.0(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
C10 C11 C16 C15 -176.6(3) . . . . ?
C18 N2 C17 C8 -60.7(3) . . . . ?
S1 N2 C17 C8 154.6(2) . . . . ?
C7 C8 C17 N2 -102.4(3) . . . . ?
C9 C8 C17 N2 80.8(3) . . . . ?
C17 N2 C18 C19 -48.6(3) . . . . ?
S1 N2 C18 C19 95.5(3) . . . . ?
N2 C18 C19 C20 84.5(4) . . . . ?
C18 C19 C20 C10 4.2(6) . . . . ?
C9 C10 C20 C19 -40.8(5) . . . . ?
C11 C10 C20 C19 133.9(4) . . . . ?
O2 S1 C21 C26 26.2(3) . . . . ?
O1 S1 C21 C26 156.6(2) . . . . ?
N2 S1 C21 C26 -88.0(3) . . . . ?
O2 S1 C21 C22 -156.6(2) . . . . ?
O1 S1 C21 C22 -26.2(3) . . . . ?
N2 S1 C21 C22 89.2(3) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
S1 C21 C22 C23 -176.0(2) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C22 C23 C24 C27 179.8(3) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C27 C24 C25 C26 -179.4(3) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
S1 C21 C26 C25 176.4(2) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?

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
C18 H18A O1 0.97 2.38 2.885(4) 111.6 .

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_cd17362
_database_code_depnum_ccdc_archive 'CCDC 1557465'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N2 O2 S'
_chemical_formula_weight         438.52

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                   14.938(5)
_cell_length_b                   7.167(2)
_cell_length_c                   19.366(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.970(7)
_cell_angle_gamma                90
_cell_volume                     2073.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1168
_cell_measurement_theta_min      4.975
_cell_measurement_theta_max      41.908

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10684
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3656
_reflns_number_gt                2669
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0766P)²+1.3972P] 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         3656
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.026
_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 0.31573(8) 0.38101(18) 1.06209(6) 0.0430(4) Uani 1 1 d . . . . .
N1 N 0.2334(2) 0.8769(5) 0.89380(17) 0.0375(9) Uani 1 1 d . . . . .
N2 N 0.2716(2) 0.5773(5) 1.08523(17) 0.0388(9) Uani 1 1 d . . . . .
O1 O 0.2632(2) 0.2411(5) 1.09232(17) 0.0598(10) Uani 1 1 d . . . . .
O2 O 0.4093(2) 0.3951(6) 1.07815(17) 0.0651(11) Uani 1 1 d . . . . .
C1 C 0.1444(3) 0.8740(7) 0.8706(2) 0.0442(12) Uani 1 1 d . . . . .
C2 C 0.1058(4) 0.9313(8) 0.8075(3) 0.0601(15) Uani 1 1 d . . . . .
H2 H 0.1408 0.9804 0.7726 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0154(4) 0.9126(9) 0.7989(3) 0.0705(18) Uani 1 1 d . . . . .
H3 H -0.0111 0.9493 0.7573 0.085 Uiso 1 1 calc R U . . .
C4 C -0.0377(4) 0.8413(8) 0.8498(3) 0.0688(17) Uani 1 1 d . . . . .
H4 H -0.0989 0.8273 0.8418 0.083 Uiso 1 1 calc R U . . .
C5 C -0.0010(3) 0.7908(7) 0.9124(3) 0.0547(14) Uani 1 1 d . . . . .
H5 H -0.0373 0.7437 0.9468 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0912(3) 0.8102(6) 0.9245(2) 0.0390(11) Uani 1 1 d . . . . .
C7 C 0.1498(3) 0.7726(6) 0.9837(2) 0.0316(10) Uani 1 1 d . . . . .
C8 C 0.2344(3) 0.8169(6) 0.9627(2) 0.0334(10) Uani 1 1 d . . . . .
C9 C 0.3186(3) 0.8157(6) 0.9997(2) 0.0370(11) Uani 1 1 d . . . . .
C10 C 0.3929(3) 0.8632(7) 0.9673(2) 0.0434(12) Uani 1 1 d . . . . .
H10 H 0.4470 0.8602 0.9918 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3934(3) 0.9181(6) 0.8970(2) 0.0398(11) Uani 1 1 d . . . . .
C12 C 0.3117(3) 0.9199(6) 0.8583(2) 0.0386(11) Uani 1 1 d . . . . .
C13 C 0.3149(4) 0.9595(8) 0.7886(2) 0.0569(14) Uani 1 1 d . . . . .
H13 H 0.2624 0.9567 0.7621 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3939(4) 1.0028(10) 0.7579(3) 0.0694(17) Uani 1 1 d . . . . .
H14 H 0.3944 1.0289 0.7109 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4730(4) 1.0084(9) 0.7957(3) 0.0644(16) Uani 1 1 d . . . . .
H15 H 0.5261 1.0435 0.7749 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4722(3) 0.9619(7) 0.8637(2) 0.0502(13) Uani 1 1 d . . . . .
H16 H 0.5260 0.9593 0.8886 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1221(3) 0.6870(6) 1.0488(2) 0.0384(11) Uani 1 1 d . . . . .
C18 C 0.1777(3) 0.5917(6) 1.0915(2) 0.0414(12) Uani 1 1 d . . . . .
H18 H 0.1520 0.5298 1.1284 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3198(3) 0.7537(7) 1.0741(2) 0.0481(13) Uani 1 1 d . . . . .
H19A H 0.3814 0.7388 1.0896 0.058 Uiso 1 1 calc R U . . .
H19B H 0.2930 0.8504 1.1021 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0260(3) 0.6992(8) 1.0708(3) 0.0569(14) Uani 1 1 d . . . . .
H20A H -0.0090 0.6079 1.0460 0.085 Uiso 1 1 calc R U . . .
H20B H 0.0031 0.8216 1.0608 0.085 Uiso 1 1 calc R U . . .
H20C H 0.0225 0.6757 1.1194 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3035(3) 0.3709(6) 0.9713(2) 0.0381(11) Uani 1 1 d . . . . .
C22 C 0.3730(3) 0.4208(7) 0.9307(2) 0.0419(12) Uani 1 1 d . . . . .
H22 H 0.4297 0.4398 0.9500 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3589(3) 0.4428(7) 0.8616(2) 0.0494(13) Uani 1 1 d . . . . .
H23 H 0.4066 0.4761 0.8339 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2753(3) 0.4167(7) 0.8316(2) 0.0473(13) Uani 1 1 d . . . . .
C25 C 0.2068(3) 0.3593(7) 0.8732(2) 0.0496(13) Uani 1 1 d . . . . .
H25 H 0.1504 0.3375 0.8538 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2202(3) 0.3337(7) 0.9426(2) 0.0461(12) Uani 1 1 d . . . . .
H26 H 0.1739 0.2918 0.9700 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2586(4) 0.4512(10) 0.7560(3) 0.0755(19) Uani 1 1 d . . . . .
H27A H 0.2925 0.5577 0.7416 0.113 Uiso 1 1 calc R U . . .
H27B H 0.1960 0.4741 0.7478 0.113 Uiso 1 1 calc R U . . .
H27C H 0.2767 0.3437 0.7301 0.113 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 O1 1.407(4) . ?
S1 O2 1.431(4) . ?
S1 N2 1.620(4) . ?
S1 C21 1.767(4) . ?
N1 C1 1.396(5) . ?
N1 C12 1.401(6) . ?
N1 C8 1.401(5) . ?
N2 C18 1.413(6) . ?
N2 C19 1.472(6) . ?
C1 C6 1.400(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.456(6) . ?
C7 C8 1.373(6) . ?
C7 C17 1.468(6) . ?
C8 C9 1.436(6) . ?
C9 C10 1.330(6) . ?
C9 C19 1.508(6) . ?
C10 C11 1.417(6) . ?
C10 H10 0.9300 . ?
C11 C16 1.388(6) . ?
C11 C12 1.422(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.348(6) . ?
C17 C20 1.507(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.360(6) . ?
C21 C26 1.380(6) . ?
C22 C23 1.360(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(7) . ?
C24 C27 1.501(7) . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 S1 O2 120.7(2) . . ?
O1 S1 N2 105.7(2) . . ?
O2 S1 N2 106.2(2) . . ?
O1 S1 C21 109.6(2) . . ?
O2 S1 C21 107.7(2) . . ?
N2 S1 C21 106.0(2) . . ?
C1 N1 C12 130.0(4) . . ?
C1 N1 C8 107.3(3) . . ?
C12 N1 C8 122.6(4) . . ?
C18 N2 C19 116.0(4) . . ?
C18 N2 S1 119.7(3) . . ?
C19 N2 S1 120.2(3) . . ?
N1 C1 C6 108.3(4) . . ?
N1 C1 C2 130.6(5) . . ?
C6 C1 C2 121.0(4) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 133.6(4) . . ?
C1 C6 C7 107.9(4) . . ?
C8 C7 C6 105.5(4) . . ?
C8 C7 C17 128.8(4) . . ?
C6 C7 C17 125.4(4) . . ?
C7 C8 N1 111.0(4) . . ?
C7 C8 C9 130.7(4) . . ?
N1 C8 C9 118.2(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C19 122.0(4) . . ?
C8 C9 C19 118.4(4) . . ?
C9 C10 C11 122.9(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C16 C11 C10 121.8(4) . . ?
C16 C11 C12 118.7(4) . . ?
C10 C11 C12 119.4(4) . . ?
C13 C12 N1 124.6(4) . . ?
C13 C12 C11 118.3(4) . . ?
N1 C12 C11 117.1(4) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 121.8(5) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 C7 124.0(4) . . ?
C18 C17 C20 115.9(4) . . ?
C7 C17 C20 120.1(4) . . ?
C17 C18 N2 125.9(4) . . ?
C17 C18 H18 117.1 . . ?
N2 C18 H18 117.1 . . ?
N2 C19 C9 113.3(4) . . ?
N2 C19 H19A 108.9 . . ?
C9 C19 H19A 108.9 . . ?
N2 C19 H19B 108.9 . . ?
C9 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 120.6(4) . . ?
C22 C21 S1 119.8(3) . . ?
C26 C21 S1 119.1(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 C27 120.5(5) . . ?
C23 C24 C27 121.5(5) . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 S1 N2 C18 -35.6(4) . . . . ?
O2 S1 N2 C18 -164.9(3) . . . . ?
C21 S1 N2 C18 80.8(3) . . . . ?
O1 S1 N2 C19 168.0(3) . . . . ?
O2 S1 N2 C19 38.7(3) . . . . ?
C21 S1 N2 C19 -75.6(3) . . . . ?
C12 N1 C1 C6 176.1(4) . . . . ?
C8 N1 C1 C6 -0.8(5) . . . . ?
C12 N1 C1 C2 -7.6(9) . . . . ?
C8 N1 C1 C2 175.6(5) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
C6 C1 C2 C3 -3.8(8) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C5 1.8(10) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C4 C5 C6 C1 -2.7(8) . . . . ?
C4 C5 C6 C7 179.2(5) . . . . ?
N1 C1 C6 C5 -178.3(4) . . . . ?
C2 C1 C6 C5 4.9(7) . . . . ?
N1 C1 C6 C7 0.2(5) . . . . ?
C2 C1 C6 C7 -176.6(5) . . . . ?
C5 C6 C7 C8 178.6(5) . . . . ?
C1 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C17 4.2(8) . . . . ?
C1 C6 C7 C17 -173.9(4) . . . . ?
C6 C7 C8 N1 -1.0(5) . . . . ?
C17 C7 C8 N1 173.2(4) . . . . ?
C6 C7 C8 C9 177.0(5) . . . . ?
C17 C7 C8 C9 -8.8(8) . . . . ?
C1 N1 C8 C7 1.1(5) . . . . ?
C12 N1 C8 C7 -176.1(4) . . . . ?
C1 N1 C8 C9 -177.2(4) . . . . ?
C12 N1 C8 C9 5.7(6) . . . . ?
C7 C8 C9 C10 179.3(5) . . . . ?
N1 C8 C9 C10 -2.9(7) . . . . ?
C7 C8 C9 C19 1.3(7) . . . . ?
N1 C8 C9 C19 179.2(4) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C19 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C16 -178.1(5) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C1 N1 C12 C13 -4.0(8) . . . . ?
C8 N1 C12 C13 172.5(5) . . . . ?
C1 N1 C12 C11 177.5(4) . . . . ?
C8 N1 C12 C11 -6.0(6) . . . . ?
C16 C11 C12 C13 2.0(7) . . . . ?
C10 C11 C12 C13 -174.9(5) . . . . ?
C16 C11 C12 N1 -179.3(4) . . . . ?
C10 C11 C12 N1 3.7(6) . . . . ?
N1 C12 C13 C14 179.0(5) . . . . ?
C11 C12 C13 C14 -2.4(8) . . . . ?
C12 C13 C14 C15 0.0(10) . . . . ?
C13 C14 C15 C16 2.9(10) . . . . ?
C14 C15 C16 C11 -3.3(9) . . . . ?
C10 C11 C16 C15 177.7(5) . . . . ?
C12 C11 C16 C15 0.8(8) . . . . ?
C8 C7 C17 C18 -18.8(7) . . . . ?
C6 C7 C17 C18 154.3(5) . . . . ?
C8 C7 C17 C20 162.6(5) . . . . ?
C6 C7 C17 C20 -24.3(7) . . . . ?
C7 C17 C18 N2 7.9(7) . . . . ?
C20 C17 C18 N2 -173.5(4) . . . . ?
C19 N2 C18 C17 48.3(6) . . . . ?
S1 N2 C18 C17 -109.0(5) . . . . ?
C18 N2 C19 C9 -82.5(5) . . . . ?
S1 N2 C19 C9 74.8(5) . . . . ?
C10 C9 C19 N2 -129.3(5) . . . . ?
C8 C9 C19 N2 48.5(6) . . . . ?
O1 S1 C21 C22 -148.6(4) . . . . ?
O2 S1 C21 C22 -15.6(5) . . . . ?
N2 S1 C21 C22 97.8(4) . . . . ?
O1 S1 C21 C26 39.1(5) . . . . ?
O2 S1 C21 C26 172.0(4) . . . . ?
N2 S1 C21 C26 -74.6(4) . . . . ?
C26 C21 C22 C23 3.2(7) . . . . ?
S1 C21 C22 C23 -169.1(4) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C25 -2.9(8) . . . . ?
C22 C23 C24 C27 176.6(5) . . . . ?
C23 C24 C25 C26 1.8(8) . . . . ?
C27 C24 C25 C26 -177.7(5) . . . . ?
C24 C25 C26 C21 1.6(8) . . . . ?
C22 C21 C26 C25 -4.2(7) . . . . ?
S1 C21 C26 C25 168.1(4) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

