# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1491770'
_audit_update_record             
;
2016-07-09 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H30 N3 O2 S'
_chemical_formula_weight         412.56

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2590(6)
_cell_length_b                   10.6420(8)
_cell_length_c                   11.9099(6)
_cell_angle_alpha                68.806(8)
_cell_angle_beta                 64.658(7)
_cell_angle_gamma                77.909(9)
_cell_volume                     1093.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3101
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             442
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13155
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.70
_reflns_number_total             5473
_reflns_number_gt                4726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0885P)²+0.4298P] 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         5473
_refine_ls_number_parameters     284
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.03813(4) 0.88589(4) 0.31378(5) 0.03415(14) Uani 1 1 d . . .
O1 O 0.41149(14) 0.71292(14) 0.39670(12) 0.0374(3) Uani 1 1 d . A .
O2 O 0.82449(12) 0.57845(12) -0.52479(10) 0.0271(2) Uani 1 1 d . . .
N1 N -0.17761(14) 1.36540(14) 0.07045(15) 0.0294(3) Uani 1 1 d D . .
N2 N 0.20769(13) 0.95281(13) 0.12854(13) 0.0244(3) Uani 1 1 d . . .
N3 N 0.66311(13) 0.66025(13) 0.01884(12) 0.0214(3) Uani 1 1 d . . .
C1 C -0.14800(17) 1.34288(16) 0.18613(19) 0.0310(4) Uani 1 1 d . . .
H1A H -0.2354 1.3700 0.2539 0.037 Uiso 1 1 calc R . .
H1B H -0.0694 1.3992 0.1632 0.037 Uiso 1 1 calc R . .
C2 C -0.10407(17) 1.19501(16) 0.23950(18) 0.0291(3) Uani 1 1 d . . .
H2A H -0.1863 1.1396 0.2706 0.035 Uiso 1 1 calc R . .
H2B H -0.0791 1.1823 0.3147 0.035 Uiso 1 1 calc R . .
C3 C 0.02579(16) 1.14787(15) 0.13434(17) 0.0261(3) Uani 1 1 d . . .
H3A H 0.1073 1.2041 0.1071 0.031 Uiso 1 1 calc R . .
C4 C -0.00991(17) 1.17682(16) 0.01418(17) 0.0279(3) Uani 1 1 d . . .
H4A H 0.0752 1.1507 -0.0560 0.033 Uiso 1 1 calc R . .
H4B H -0.0907 1.1230 0.0373 0.033 Uiso 1 1 calc R . .
C5 C -0.05179(17) 1.32648(16) -0.03350(18) 0.0303(3) Uani 1 1 d . . .
H5A H 0.0303 1.3800 -0.0594 0.036 Uiso 1 1 calc R . .
H5B H -0.0750 1.3456 -0.1109 0.036 Uiso 1 1 calc R . .
C6 C 0.07629(16) 1.00288(15) 0.18166(16) 0.0250(3) Uani 1 1 d . . .
C7 C 0.10143(17) 0.76343(16) 0.29575(17) 0.0294(3) Uani 1 1 d . . .
H7A H 0.1208 0.7261 0.3767 0.035 Uiso 1 1 calc R . .
H7B H 0.0741 0.6889 0.2806 0.035 Uiso 1 1 calc R . .
C8 C 0.22195(16) 0.81625(15) 0.19379(15) 0.0232(3) Uani 1 1 d . . .
C9 C 0.36580(15) 0.73788(15) 0.15316(15) 0.0218(3) Uani 1 1 d . . .
H9A H 0.3538 0.6426 0.2120 0.026 Uiso 1 1 calc R . .
C10 C 0.41970(15) 0.73583(15) 0.01257(14) 0.0213(3) Uani 1 1 d . . .
H10A H 0.3585 0.6785 0.0082 0.026 Uiso 1 1 calc R . .
H10B H 0.4091 0.8286 -0.0443 0.026 Uiso 1 1 calc R . .
C11 C 0.57603(14) 0.68294(13) -0.03869(14) 0.0184(3) Uani 1 1 d . . .
C12 C 0.61756(16) 0.69432(16) 0.13916(15) 0.0240(3) Uani 1 1 d . . .
H12A H 0.6991 0.7332 0.1361 0.029 Uiso 1 1 calc R . .
H12B H 0.5964 0.6100 0.2137 0.029 Uiso 1 1 calc R . .
C13 C 0.48435(16) 0.79428(15) 0.16473(15) 0.0234(3) Uani 1 1 d . A .
H13A H 0.5089 0.8842 0.0969 0.028 Uiso 1 1 calc R . .
C14 C 0.43661(17) 0.80927(17) 0.29911(16) 0.0283(3) Uani 1 1 d D . .
C15 C 0.4145(9) 0.9564(7) 0.2982(7) 0.0360(15) Uani 0.50 1 d PDU A 1
H15A H 0.3244 0.9986 0.2850 0.043 Uiso 0.50 1 calc PR A 1
H15B H 0.4964 1.0080 0.2260 0.043 Uiso 0.50 1 calc PR A 1
C16 C 0.4049(11) 0.9583(10) 0.4315(8) 0.085(3) Uani 0.50 1 d PDU A 1
H16A H 0.3895 1.0518 0.4331 0.128 Uiso 0.50 1 calc PR A 1
H16B H 0.4952 0.9178 0.4430 0.128 Uiso 0.50 1 calc PR A 1
H16C H 0.3241 0.9064 0.5023 0.128 Uiso 0.50 1 calc PR A 1
C15' C 0.4413(13) 0.9468(9) 0.3053(10) 0.062(3) Uani 0.50 1 d PDU A 2
H15C H 0.4218 1.0162 0.2314 0.075 Uiso 0.50 1 calc PR A 2
H15D H 0.5399 0.9573 0.2949 0.075 Uiso 0.50 1 calc PR A 2
C16' C 0.3320(8) 0.9720(8) 0.4336(6) 0.0629(18) Uani 0.50 1 d PDU A 2
H16D H 0.3391 1.0636 0.4307 0.094 Uiso 0.50 1 calc PR A 2
H16E H 0.3533 0.9063 0.5071 0.094 Uiso 0.50 1 calc PR A 2
H16F H 0.2340 0.9622 0.4446 0.094 Uiso 0.50 1 calc PR A 2
C17 C 0.63457(14) 0.65598(14) -0.16675(14) 0.0186(3) Uani 1 1 d . . .
C18 C 0.78398(15) 0.62699(15) -0.22679(14) 0.0216(3) Uani 1 1 d . . .
H18A H 0.8452 0.6241 -0.1844 0.026 Uiso 1 1 calc R . .
C19 C 0.84370(15) 0.60269(16) -0.34548(15) 0.0234(3) Uani 1 1 d . . .
H19A H 0.9449 0.5832 -0.3842 0.028 Uiso 1 1 calc R . .
C20 C 0.75445(15) 0.60688(15) -0.40872(14) 0.0210(3) Uani 1 1 d . . .
C21 C 0.60657(15) 0.63706(15) -0.35315(15) 0.0218(3) Uani 1 1 d . . .
H21A H 0.5462 0.6414 -0.3968 0.026 Uiso 1 1 calc R . .
C22 C 0.54758(15) 0.66105(15) -0.23221(14) 0.0209(3) Uani 1 1 d . . .
H22A H 0.4465 0.6812 -0.1939 0.025 Uiso 1 1 calc R . .
C23 C 0.74094(19) 0.5904(2) -0.59883(17) 0.0337(4) Uani 1 1 d . . .
H23A H 0.8033 0.5677 -0.6791 0.051 Uiso 1 1 calc R . .
H23B H 0.6994 0.6833 -0.6211 0.051 Uiso 1 1 calc R . .
H23C H 0.6630 0.5284 -0.5469 0.051 Uiso 1 1 calc R . .
H1 H -0.205(3) 1.4524(12) 0.040(2) 0.050(7) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7182(16) . ?
S1 C6 1.7374(16) . ?
O1 C14 1.209(2) . ?
O2 C20 1.3711(17) . ?
O2 C23 1.4314(19) . ?
N1 C1 1.462(2) . ?
N1 C5 1.466(2) . ?
N1 H1 0.896(10) . ?
N2 C6 1.3093(18) . ?
N2 C8 1.3889(19) . ?
N3 C11 1.2805(18) . ?
N3 C12 1.4611(18) . ?
C1 C2 1.519(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.501(2) . ?
C3 C4 1.536(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.521(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.353(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5074(19) . ?
C9 C10 1.529(2) . ?
C9 C13 1.539(2) . ?
C9 H9A 1.0000 . ?
C10 C11 1.5146(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C17 1.4930(19) . ?
C12 C13 1.537(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(2) . ?
C13 H13A 1.0000 . ?
C14 C15' 1.503(8) . ?
C14 C15 1.531(6) . ?
C15 C16 1.556(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15' C16' 1.538(8) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C22 1.3972(19) . ?
C17 C18 1.4068(18) . ?
C18 C19 1.377(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.399(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(2) . ?
C21 C22 1.400(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C7 S1 C6 89.59(7) . . ?
C20 O2 C23 117.53(12) . . ?
C1 N1 C5 112.04(13) . . ?
C1 N1 H1 110.5(16) . . ?
C5 N1 H1 109.2(16) . . ?
C6 N2 C8 110.77(13) . . ?
C11 N3 C12 120.30(12) . . ?
N1 C1 C2 110.46(13) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C3 110.80(14) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C6 C3 C2 113.44(14) . . ?
C6 C3 C4 112.01(13) . . ?
C2 C3 C4 109.24(13) . . ?
C6 C3 H3A 107.3 . . ?
C2 C3 H3A 107.3 . . ?
C4 C3 H3A 107.3 . . ?
C5 C4 C3 109.39(13) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C4 109.86(14) . . ?
N1 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C3 124.03(14) . . ?
N2 C6 S1 114.06(11) . . ?
C3 C6 S1 121.91(11) . . ?
C8 C7 S1 110.13(12) . . ?
C8 C7 H7A 109.6 . . ?
S1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
S1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 N2 115.45(13) . . ?
C7 C8 C9 124.17(14) . . ?
N2 C8 C9 120.34(13) . . ?
C8 C9 C10 112.38(12) . . ?
C8 C9 C13 112.54(12) . . ?
C10 C9 C13 107.58(12) . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C13 C9 H9A 108.1 . . ?
C11 C10 C9 112.88(12) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C17 117.01(12) . . ?
N3 C11 C10 125.08(13) . . ?
C17 C11 C10 117.91(12) . . ?
N3 C12 C13 114.89(12) . . ?
N3 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N3 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 110.17(12) . . ?
C14 C13 C9 111.56(12) . . ?
C12 C13 C9 106.85(12) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C9 C13 H13A 109.4 . . ?
O1 C14 C15' 120.1(4) . . ?
O1 C14 C13 122.00(15) . . ?
C15' C14 C13 117.3(4) . . ?
O1 C14 C15 124.4(3) . . ?
C15' C14 C15 11.6(8) . . ?
C13 C14 C15 113.5(3) . . ?
C14 C15 C16 108.3(6) . . ?
C14 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15' C16' 113.5(7) . . ?
C14 C15' H15C 108.9 . . ?
C16' C15' H15C 108.9 . . ?
C14 C15' H15D 108.9 . . ?
C16' C15' H15D 108.9 . . ?
H15C C15' H15D 107.7 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C22 C17 C18 117.82(13) . . ?
C22 C17 C11 122.84(12) . . ?
C18 C17 C11 119.32(12) . . ?
C19 C18 C17 121.65(13) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 119.60(13) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
O2 C20 C21 124.85(13) . . ?
O2 C20 C19 114.81(12) . . ?
C21 C20 C19 120.33(13) . . ?
C20 C21 C22 119.31(13) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C17 C22 C21 121.28(13) . . ?
C17 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C5 N1 C1 C2 -59.02(18) . . . . ?
N1 C1 C2 C3 56.00(18) . . . . ?
C1 C2 C3 C6 178.99(13) . . . . ?
C1 C2 C3 C4 -55.28(17) . . . . ?
C6 C3 C4 C5 -176.73(13) . . . . ?
C2 C3 C4 C5 56.72(16) . . . . ?
C1 N1 C5 C4 61.00(17) . . . . ?
C3 C4 C5 N1 -59.29(17) . . . . ?
C8 N2 C6 C3 179.81(14) . . . . ?
C8 N2 C6 S1 -0.44(18) . . . . ?
C2 C3 C6 N2 -156.04(16) . . . . ?
C4 C3 C6 N2 79.72(19) . . . . ?
C2 C3 C6 S1 24.24(19) . . . . ?
C4 C3 C6 S1 -100.01(15) . . . . ?
C7 S1 C6 N2 0.50(14) . . . . ?
C7 S1 C6 C3 -179.75(15) . . . . ?
C6 S1 C7 C8 -0.40(14) . . . . ?
S1 C7 C8 N2 0.25(19) . . . . ?
S1 C7 C8 C9 177.95(12) . . . . ?
C6 N2 C8 C7 0.1(2) . . . . ?
C6 N2 C8 C9 -177.67(14) . . . . ?
C7 C8 C9 C10 121.07(17) . . . . ?
N2 C8 C9 C10 -61.33(18) . . . . ?
C7 C8 C9 C13 -117.28(18) . . . . ?
N2 C8 C9 C13 60.32(18) . . . . ?
C8 C9 C10 C11 168.25(12) . . . . ?
C13 C9 C10 C11 43.82(16) . . . . ?
C12 N3 C11 C17 175.06(13) . . . . ?
C12 N3 C11 C10 -4.4(2) . . . . ?
C9 C10 C11 N3 -9.8(2) . . . . ?
C9 C10 C11 C17 170.78(12) . . . . ?
C11 N3 C12 C13 -18.0(2) . . . . ?
N3 C12 C13 C14 173.34(13) . . . . ?
N3 C12 C13 C9 51.99(17) . . . . ?
C8 C9 C13 C14 51.81(17) . . . . ?
C10 C9 C13 C14 176.14(12) . . . . ?
C8 C9 C13 C12 172.27(12) . . . . ?
C10 C9 C13 C12 -63.40(15) . . . . ?
C12 C13 C14 O1 -54.1(2) . . . . ?
C9 C13 C14 O1 64.4(2) . . . . ?
C12 C13 C14 C15' 117.6(6) . . . . ?
C9 C13 C14 C15' -123.9(6) . . . . ?
C12 C13 C14 C15 129.8(4) . . . . ?
C9 C13 C14 C15 -111.7(4) . . . . ?
O1 C14 C15 C16 18.2(8) . . . . ?
C15' C14 C15 C16 -54(3) . . . . ?
C13 C14 C15 C16 -165.8(5) . . . . ?
O1 C14 C15' C16' -35.0(11) . . . . ?
C13 C14 C15' C16' 153.1(7) . . . . ?
C15 C14 C15' C16' 80(3) . . . . ?
N3 C11 C17 C22 172.23(14) . . . . ?
C10 C11 C17 C22 -8.3(2) . . . . ?
N3 C11 C17 C18 -9.2(2) . . . . ?
C10 C11 C17 C18 170.26(13) . . . . ?
C22 C17 C18 C19 -0.7(2) . . . . ?
C11 C17 C18 C19 -179.36(13) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C23 O2 C20 C21 4.8(2) . . . . ?
C23 O2 C20 C19 -175.69(14) . . . . ?
C18 C19 C20 O2 -178.70(14) . . . . ?
C18 C19 C20 C21 0.8(2) . . . . ?
O2 C20 C21 C22 178.43(13) . . . . ?
C19 C20 C21 C22 -1.0(2) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
C11 C17 C22 C21 179.08(13) . . . . ?
C20 C21 C22 C17 0.4(2) . . . . ?

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
N1 H1 N3 0.896(10) 2.328(12) 3.1955(18) 163(2) 1_465

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.062
