# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cd17221
_database_code_depnum_ccdc_archive 'CCDC 1545423'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4348(10)
_cell_length_b                   10.6163(13)
_cell_length_c                   17.427(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.274(2)
_cell_angle_gamma                90
_cell_volume                     1556.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3913
_cell_measurement_theta_min      4.688
_cell_measurement_theta_max      56.387

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6463
_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            8629
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         25.500
_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             2898
_reflns_number_gt                2562
_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)+(0.0557P)²+0.3780P] 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     SHELXL
_refine_ls_extinction_coef       0.0142(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2898
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.09379(4) 0.26317(4) 0.01848(2) 0.03255(16) Uani 1 1 d . . . . .
N1 N 0.41250(15) 0.32210(13) 0.14380(8) 0.0319(3) Uani 1 1 d . . . . .
N2 N 0.26667(15) 0.19705(13) 0.04405(8) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.60489(12) 0.39759(10) 0.07640(6) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.12591(15) 0.36621(13) -0.03045(7) 0.0476(3) Uani 1 1 d . . . . .
O3 O -0.00885(14) 0.16416(13) -0.00903(8) 0.0471(3) Uani 1 1 d . . . . .
C1 C 0.39240(18) 0.27934(15) 0.06833(9) 0.0295(3) Uani 1 1 d . . . . .
C2 C 0.50957(17) 0.32385(15) 0.02676(9) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.53879(18) 0.39168(15) 0.14541(9) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.61855(17) 0.45917(15) 0.21013(9) 0.0300(3) Uani 1 1 d . . . . .
C5 C 0.74412(19) 0.54035(16) 0.19920(10) 0.0358(4) Uani 1 1 d . . . . .
H5 H 0.7773 0.5531 0.1501 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8195(2) 0.60200(17) 0.26151(11) 0.0420(4) Uani 1 1 d . . . . .
H6 H 0.9040 0.6558 0.2543 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7701(2) 0.58423(18) 0.33428(10) 0.0431(4) Uani 1 1 d . . . . .
H7 H 0.8211 0.6263 0.3760 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6453(2) 0.50419(18) 0.34539(10) 0.0421(4) Uani 1 1 d . . . . .
H8 H 0.6124 0.4922 0.3946 0.050 Uiso 1 1 calc R U . . .
C9 C 0.56876(19) 0.44183(17) 0.28391(9) 0.0369(4) Uani 1 1 d . . . . .
H9 H 0.4841 0.3883 0.2916 0.044 Uiso 1 1 calc R U . . .
C10 C 0.56039(18) 0.30680(15) -0.05086(9) 0.0296(3) Uani 1 1 d . . . . .
C11 C 0.4793(2) 0.22583(18) -0.10239(11) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.3880 0.1852 -0.0886 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5335(2) 0.20528(19) -0.17424(10) 0.0468(5) Uani 1 1 d . . . . .
H12 H 0.4778 0.1515 -0.2087 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6689(2) 0.26360(19) -0.19510(11) 0.0465(5) Uani 1 1 d . . . . .
H13 H 0.7063 0.2479 -0.2431 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7493(2) 0.3456(2) -0.14460(11) 0.0469(5) Uani 1 1 d . . . . .
H14 H 0.8404 0.3859 -0.1589 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6953(2) 0.36827(18) -0.07292(10) 0.0377(4) Uani 1 1 d . . . . .
H15 H 0.7492 0.4246 -0.0395 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2665(2) 0.07429(17) 0.08357(13) 0.0527(5) Uani 1 1 d . . . . .
H16A H 0.3661 0.0325 0.0784 0.079 Uiso 1 1 calc R U . . .
H16B H 0.1815 0.0233 0.0609 0.079 Uiso 1 1 calc R U . . .
H16C H 0.2519 0.0871 0.1371 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0203(2) 0.3255(2) 0.10213(11) 0.0467(5) Uani 1 1 d . . . . .
H17A H -0.0782 0.3684 0.0890 0.070 Uiso 1 1 calc R U . . .
H17B H 0.0961 0.3838 0.1257 0.070 Uiso 1 1 calc R U . . .
H17C H 0.0029 0.2584 0.1375 0.070 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 O3 1.4221(13) . ?
S1 O2 1.4253(13) . ?
S1 N2 1.6494(14) . ?
S1 C17 1.7553(18) . ?
N1 C3 1.295(2) . ?
N1 C1 1.390(2) . ?
N2 C1 1.414(2) . ?
N2 C16 1.474(2) . ?
O1 C3 1.3642(18) . ?
O1 C2 1.3797(18) . ?
C1 C2 1.353(2) . ?
C2 C10 1.460(2) . ?
C3 C4 1.458(2) . ?
C4 C5 1.390(2) . ?
C4 C9 1.394(2) . ?
C5 C6 1.382(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.386(2) . ?
C10 C15 1.391(2) . ?
C11 C12 1.382(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O3 S1 O2 120.24(8) . . ?
O3 S1 N2 106.28(7) . . ?
O2 S1 N2 106.54(7) . . ?
O3 S1 C17 108.35(9) . . ?
O2 S1 C17 107.58(9) . . ?
N2 S1 C17 107.20(8) . . ?
C3 N1 C1 104.42(13) . . ?
C1 N2 C16 115.66(13) . . ?
C1 N2 S1 116.49(11) . . ?
C16 N2 S1 118.10(11) . . ?
C3 O1 C2 105.62(11) . . ?
C2 C1 N1 110.49(14) . . ?
C2 C1 N2 128.08(15) . . ?
N1 C1 N2 121.39(13) . . ?
C1 C2 O1 106.09(13) . . ?
C1 C2 C10 136.80(15) . . ?
O1 C2 C10 116.97(13) . . ?
N1 C3 O1 113.38(13) . . ?
N1 C3 C4 128.95(14) . . ?
O1 C3 C4 117.65(13) . . ?
C5 C4 C9 119.56(15) . . ?
C5 C4 C3 120.75(14) . . ?
C9 C4 C3 119.69(14) . . ?
C6 C5 C4 119.79(16) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.40(16) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.05(16) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.35(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.85(16) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C11 C10 C15 119.11(15) . . ?
C11 C10 C2 120.81(15) . . ?
C15 C10 C2 120.04(14) . . ?
C12 C11 C10 120.27(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.48(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.66(17) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.48(17) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.97(16) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O3 S1 N2 C1 175.55(11) . . . . ?
O2 S1 N2 C1 46.21(13) . . . . ?
C17 S1 N2 C1 -68.74(14) . . . . ?
O3 S1 N2 C16 -39.91(15) . . . . ?
O2 S1 N2 C16 -169.25(14) . . . . ?
C17 S1 N2 C16 75.80(16) . . . . ?
C3 N1 C1 C2 0.73(18) . . . . ?
C3 N1 C1 N2 178.61(14) . . . . ?
C16 N2 C1 C2 116.60(19) . . . . ?
S1 N2 C1 C2 -97.99(18) . . . . ?
C16 N2 C1 N1 -60.9(2) . . . . ?
S1 N2 C1 N1 84.55(16) . . . . ?
N1 C1 C2 O1 -0.76(17) . . . . ?
N2 C1 C2 O1 -178.45(14) . . . . ?
N1 C1 C2 C10 174.60(17) . . . . ?
N2 C1 C2 C10 -3.1(3) . . . . ?
C3 O1 C2 C1 0.48(16) . . . . ?
C3 O1 C2 C10 -175.96(13) . . . . ?
C1 N1 C3 O1 -0.42(17) . . . . ?
C1 N1 C3 C4 -178.59(15) . . . . ?
C2 O1 C3 N1 -0.03(17) . . . . ?
C2 O1 C3 C4 178.36(13) . . . . ?
N1 C3 C4 C5 -173.18(16) . . . . ?
O1 C3 C4 C5 8.7(2) . . . . ?
N1 C3 C4 C9 7.0(3) . . . . ?
O1 C3 C4 C9 -171.06(14) . . . . ?
C9 C4 C5 C6 0.7(2) . . . . ?
C3 C4 C5 C6 -179.09(15) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C5 C4 C9 C8 -0.6(2) . . . . ?
C3 C4 C9 C8 179.14(15) . . . . ?
C1 C2 C10 C11 -0.5(3) . . . . ?
O1 C2 C10 C11 174.53(14) . . . . ?
C1 C2 C10 C15 -177.89(18) . . . . ?
O1 C2 C10 C15 -2.9(2) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C2 C10 C11 C12 -176.50(16) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C11 C10 C15 C14 -1.8(3) . . . . ?
C2 C10 C15 C14 175.72(16) . . . . ?

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
C16 H16B O3 0.96 2.59 3.521(2) 163.9 3

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.374
_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_cd17219
_database_code_depnum_ccdc_archive 'CCDC 1545434'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38

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                   10.862(2)
_cell_length_b                   10.941(2)
_cell_length_c                   15.640(3)
_cell_angle_alpha                78.329(5)
_cell_angle_beta                 70.263(5)
_cell_angle_gamma                67.246(5)
_cell_volume                     1607.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    827
_cell_measurement_theta_min      4.651
_cell_measurement_theta_max      38.930

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_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            8863
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5629
_reflns_number_gt                2887
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5629
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 0.67942(13) 0.87164(15) 0.07616(9) 0.0501(4) Uani 1 1 d . . . . .
S2 S 0.86928(13) 0.55937(16) 0.87987(9) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.6835(5) 0.8684(5) 0.3831(3) 0.0472(12) Uani 1 1 d . . . . .
N2 N 0.6082(4) 0.9597(4) 0.1628(3) 0.0464(12) Uani 1 1 d . . . . .
N3 N 0.7657(4) 0.7008(5) 0.6011(3) 0.0422(11) Uani 1 1 d . . . . .
N4 N 0.8754(4) 0.4897(4) 0.7956(2) 0.0426(11) Uani 1 1 d . . . . .
O1 O 0.8575(3) 0.8579(4) 0.4355(2) 0.0616(11) Uani 1 1 d . . . . .
O2 O 0.8022(4) 0.7718(4) 0.0916(3) 0.0759(14) Uani 1 1 d . . . . .
O3 O 0.6896(3) 0.9586(4) -0.0058(2) 0.0601(11) Uani 1 1 d . . . . .
O4 O 0.5640(3) 0.7859(4) 0.5636(2) 0.0619(11) Uani 1 1 d . . . . .
O5 O 0.7840(4) 0.6945(4) 0.8707(3) 0.0718(13) Uani 1 1 d . . . . .
O6 O 0.8337(4) 0.4814(5) 0.9623(2) 0.0774(14) Uani 1 1 d . . . . .
C1 C 0.8034(5) 0.8914(5) 0.3717(4) 0.0457(14) Uani 1 1 d . . . . .
C2 C 0.8575(5) 0.9526(5) 0.2843(3) 0.0444(13) Uani 1 1 d . . . . .
C3 C 0.9768(5) 0.9858(6) 0.2674(4) 0.0588(16) Uani 1 1 d . . . . .
H3 H 1.0199 0.9671 0.3131 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0306(6) 1.0451(6) 0.1851(4) 0.0652(17) Uani 1 1 d . . . . .
H4 H 1.1082 1.0685 0.1753 0.078 Uiso 1 1 calc R U . . .
C5 C 0.9680(6) 1.0699(6) 0.1162(4) 0.0663(18) Uani 1 1 d . . . . .
H5 H 1.0049 1.1092 0.0597 0.080 Uiso 1 1 calc R U . . .
C6 C 0.8521(5) 1.0372(6) 0.1303(4) 0.0542(15) Uani 1 1 d . . . . .
H6 H 0.8112 1.0555 0.0835 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7946(5) 0.9768(5) 0.2143(3) 0.0448(13) Uani 1 1 d . . . . .
C8 C 0.6747(5) 0.9382(5) 0.2327(3) 0.0460(14) Uani 1 1 d . . . . .
C9 C 0.6208(5) 0.8867(5) 0.3155(3) 0.0405(13) Uani 1 1 d . . . . .
C10 C 0.4968(5) 0.8482(6) 0.3413(3) 0.0458(14) Uani 1 1 d . . . . .
C11 C 0.5037(6) 0.7340(6) 0.3145(3) 0.0576(16) Uani 1 1 d . . . . .
H11 H 0.5893 0.6771 0.2826 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3851(8) 0.7011(7) 0.3341(4) 0.078(2) Uani 1 1 d . . . . .
H12 H 0.3911 0.6227 0.3158 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2591(7) 0.7859(9) 0.3807(5) 0.078(2) Uani 1 1 d . . . . .
H13 H 0.1787 0.7663 0.3920 0.094 Uiso 1 1 calc R U . . .
C14 C 0.2505(6) 0.8973(7) 0.4105(5) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.1652 0.9524 0.4440 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3693(6) 0.9295(6) 0.3909(4) 0.0640(17) Uani 1 1 d . . . . .
H15 H 0.3631 1.0064 0.4113 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4923(5) 1.0856(6) 0.1579(4) 0.0614(17) Uani 1 1 d . . . . .
H16A H 0.4256 1.0995 0.2170 0.092 Uiso 1 1 calc R U . . .
H16B H 0.4481 1.0815 0.1153 0.092 Uiso 1 1 calc R U . . .
H16C H 0.5276 1.1577 0.1382 0.092 Uiso 1 1 calc R U . . .
C17 C 0.5609(6) 0.7979(6) 0.0799(4) 0.0613(16) Uani 1 1 d . . . . .
H17A H 0.5952 0.7479 0.0277 0.092 Uiso 1 1 calc R U . . .
H17B H 0.4726 0.8657 0.0796 0.092 Uiso 1 1 calc R U . . .
H17C H 0.5497 0.7395 0.1345 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6276(5) 0.7191(5) 0.6194(3) 0.0447(14) Uani 1 1 d . . . . .
C19 C 0.5663(5) 0.6580(5) 0.7047(3) 0.0422(13) Uani 1 1 d . . . . .
C20 C 0.4228(5) 0.6804(6) 0.7315(4) 0.0559(16) Uani 1 1 d . . . . .
H20 H 0.3693 0.7309 0.6927 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3627(6) 0.6286(7) 0.8132(5) 0.0691(19) Uani 1 1 d . . . . .
H21 H 0.2671 0.6458 0.8312 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4418(6) 0.5497(6) 0.8711(4) 0.0633(17) Uani 1 1 d . . . . .
H22 H 0.3996 0.5119 0.9265 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5796(5) 0.5281(6) 0.8469(4) 0.0533(15) Uani 1 1 d . . . . .
H23 H 0.6310 0.4767 0.8867 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6468(5) 0.5810(5) 0.7635(3) 0.0391(12) Uani 1 1 d . . . . .
C25 C 0.7915(4) 0.5652(5) 0.7360(3) 0.0374(12) Uani 1 1 d . . . . .
C26 C 0.8492(5) 0.6246(5) 0.6572(3) 0.0380(12) Uani 1 1 d . . . . .
C27 C 0.9944(5) 0.6199(5) 0.6262(3) 0.0402(13) Uani 1 1 d . . . . .
C28 C 1.0260(5) 0.7274(6) 0.6343(3) 0.0510(15) Uani 1 1 d . . . . .
H28 H 0.9544 0.8052 0.6553 0.061 Uiso 1 1 calc R U . . .
C29 C 1.1630(6) 0.7200(6) 0.6114(4) 0.0623(17) Uani 1 1 d . . . . .
H29 H 1.1835 0.7925 0.6170 0.075 Uiso 1 1 calc R U . . .
C30 C 1.2688(5) 0.6053(7) 0.5802(4) 0.0617(18) Uani 1 1 d . . . . .
H30 H 1.3612 0.5992 0.5659 0.074 Uiso 1 1 calc R U . . .
C31 C 1.2383(5) 0.5020(7) 0.5705(4) 0.0632(17) Uani 1 1 d . . . . .
H31 H 1.3105 0.4255 0.5478 0.076 Uiso 1 1 calc R U . . .
C32 C 1.1026(5) 0.5070(6) 0.5933(3) 0.0558(16) Uani 1 1 d . . . . .
H32 H 1.0839 0.4340 0.5866 0.067 Uiso 1 1 calc R U . . .
C33 C 0.9326(6) 0.3446(6) 0.7960(4) 0.0731(19) Uani 1 1 d . . . . .
H33A H 0.8581 0.3109 0.8088 0.110 Uiso 1 1 calc R U . . .
H33B H 0.9802 0.3079 0.8420 0.110 Uiso 1 1 calc R U . . .
H33C H 0.9968 0.3198 0.7374 0.110 Uiso 1 1 calc R U . . .
C34 C 1.0385(5) 0.5526(7) 0.8626(4) 0.0685(18) Uani 1 1 d . . . . .
H34A H 1.0693 0.5976 0.8045 0.103 Uiso 1 1 calc R U . . .
H34B H 1.0991 0.4614 0.8638 0.103 Uiso 1 1 calc R U . . .
H34C H 1.0406 0.5949 0.9099 0.103 Uiso 1 1 calc R U . . .
H3A H 0.803(4) 0.743(4) 0.553(3) 0.014(12) Uiso 1 1 d . . . . .
H1A H 0.646(5) 0.846(5) 0.434(3) 0.050(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.419(3) . ?
S1 O3 1.433(4) . ?
S1 N2 1.615(4) . ?
S1 C17 1.745(6) . ?
S2 O5 1.417(4) . ?
S2 O6 1.418(4) . ?
S2 N4 1.621(4) . ?
S2 C34 1.739(5) . ?
N1 C1 1.367(6) . ?
N1 C9 1.384(5) . ?
N1 H1A 0.80(5) . ?
N2 C8 1.438(5) . ?
N2 C16 1.473(6) . ?
N3 C18 1.369(6) . ?
N3 C26 1.394(6) . ?
N3 H3A 0.86(4) . ?
N4 C25 1.436(5) . ?
N4 C33 1.464(7) . ?
O1 C1 1.247(5) . ?
O4 C18 1.237(5) . ?
C1 C2 1.433(7) . ?
C2 C3 1.404(7) . ?
C2 C7 1.409(6) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.443(7) . ?
C8 C9 1.336(7) . ?
C9 C10 1.469(7) . ?
C10 C11 1.364(7) . ?
C10 C15 1.383(7) . ?
C11 C12 1.389(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.350(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.433(7) . ?
C19 C20 1.404(6) . ?
C19 C24 1.407(6) . ?
C20 C21 1.346(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.349(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.431(6) . ?
C25 C26 1.343(6) . ?
C26 C27 1.468(6) . ?
C27 C32 1.378(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.343(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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 O3 119.3(3) . . ?
O2 S1 N2 106.2(2) . . ?
O3 S1 N2 109.0(2) . . ?
O2 S1 C17 109.5(3) . . ?
O3 S1 C17 106.6(2) . . ?
N2 S1 C17 105.5(2) . . ?
O5 S2 O6 119.1(3) . . ?
O5 S2 N4 106.4(2) . . ?
O6 S2 N4 109.1(2) . . ?
O5 S2 C34 108.5(3) . . ?
O6 S2 C34 107.2(3) . . ?
N4 S2 C34 105.9(2) . . ?
C1 N1 C9 125.4(5) . . ?
C1 N1 H1A 116(4) . . ?
C9 N1 H1A 119(4) . . ?
C8 N2 C16 118.0(4) . . ?
C8 N2 S1 121.9(3) . . ?
C16 N2 S1 118.1(3) . . ?
C18 N3 C26 125.0(5) . . ?
C18 N3 H3A 118(3) . . ?
C26 N3 H3A 117(3) . . ?
C25 N4 C33 119.1(4) . . ?
C25 N4 S2 119.2(3) . . ?
C33 N4 S2 119.4(3) . . ?
O1 C1 N1 119.4(5) . . ?
O1 C1 C2 125.2(5) . . ?
N1 C1 C2 115.5(4) . . ?
C3 C2 C7 119.5(5) . . ?
C3 C2 C1 119.8(5) . . ?
C7 C2 C1 120.7(5) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.1(5) . . ?
C6 C7 C8 123.5(5) . . ?
C2 C7 C8 118.4(5) . . ?
C9 C8 N2 119.1(5) . . ?
C9 C8 C7 120.6(4) . . ?
N2 C8 C7 120.3(5) . . ?
C8 C9 N1 119.0(5) . . ?
C8 C9 C10 124.5(4) . . ?
N1 C9 C10 116.5(5) . . ?
C11 C10 C15 118.5(5) . . ?
C11 C10 C9 121.0(5) . . ?
C15 C10 C9 120.5(5) . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.1(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 N3 119.6(5) . . ?
O4 C18 C19 124.5(4) . . ?
N3 C18 C19 115.9(4) . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 C18 119.3(5) . . ?
C24 C19 C18 120.9(4) . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 117.9(5) . . ?
C23 C24 C25 123.7(5) . . ?
C19 C24 C25 118.3(5) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 N4 119.2(4) . . ?
C24 C25 N4 119.5(4) . . ?
C25 C26 N3 118.6(4) . . ?
C25 C26 C27 124.8(4) . . ?
N3 C26 C27 116.5(5) . . ?
C32 C27 C28 118.4(5) . . ?
C32 C27 C26 121.2(5) . . ?
C28 C27 C26 120.2(4) . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 120.1(5) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S2 C34 H34A 109.5 . . ?
S2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 C8 5.4(5) . . . . ?
O3 S1 N2 C8 -124.4(4) . . . . ?
C17 S1 N2 C8 121.5(5) . . . . ?
O2 S1 N2 C16 169.1(4) . . . . ?
O3 S1 N2 C16 39.4(5) . . . . ?
C17 S1 N2 C16 -74.8(5) . . . . ?
O5 S2 N4 C25 -5.2(4) . . . . ?
O6 S2 N4 C25 124.5(4) . . . . ?
C34 S2 N4 C25 -120.5(4) . . . . ?
O5 S2 N4 C33 -167.9(4) . . . . ?
O6 S2 N4 C33 -38.2(5) . . . . ?
C34 S2 N4 C33 76.8(5) . . . . ?
C9 N1 C1 O1 -172.5(5) . . . . ?
C9 N1 C1 C2 6.9(8) . . . . ?
O1 C1 C2 C3 -3.5(8) . . . . ?
N1 C1 C2 C3 177.1(5) . . . . ?
O1 C1 C2 C7 174.8(5) . . . . ?
N1 C1 C2 C7 -4.5(7) . . . . ?
C7 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 C4 -179.5(5) . . . . ?
C2 C3 C4 C5 -1.6(9) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C5 C6 C7 C2 1.1(8) . . . . ?
C5 C6 C7 C8 -178.9(5) . . . . ?
C3 C2 C7 C6 -1.8(7) . . . . ?
C1 C2 C7 C6 179.9(5) . . . . ?
C3 C2 C7 C8 178.2(5) . . . . ?
C1 C2 C7 C8 -0.2(7) . . . . ?
C16 N2 C8 C9 86.0(7) . . . . ?
S1 N2 C8 C9 -110.2(5) . . . . ?
C16 N2 C8 C7 -91.6(6) . . . . ?
S1 N2 C8 C7 72.2(6) . . . . ?
C6 C7 C8 C9 -176.8(5) . . . . ?
C2 C7 C8 C9 3.2(7) . . . . ?
C6 C7 C8 N2 0.7(8) . . . . ?
C2 C7 C8 N2 -179.3(4) . . . . ?
N2 C8 C9 N1 -178.8(4) . . . . ?
C7 C8 C9 N1 -1.3(7) . . . . ?
N2 C8 C9 C10 0.6(8) . . . . ?
C7 C8 C9 C10 178.2(5) . . . . ?
C1 N1 C9 C8 -4.1(8) . . . . ?
C1 N1 C9 C10 176.4(5) . . . . ?
C8 C9 C10 C11 76.1(7) . . . . ?
N1 C9 C10 C11 -104.5(6) . . . . ?
C8 C9 C10 C15 -101.8(6) . . . . ?
N1 C9 C10 C15 77.6(6) . . . . ?
C15 C10 C11 C12 1.8(8) . . . . ?
C9 C10 C11 C12 -176.1(5) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C14 -2.5(10) . . . . ?
C12 C13 C14 C15 2.4(10) . . . . ?
C11 C10 C15 C14 -1.9(8) . . . . ?
C9 C10 C15 C14 176.0(5) . . . . ?
C13 C14 C15 C10 -0.1(9) . . . . ?
C26 N3 C18 O4 -178.0(5) . . . . ?
C26 N3 C18 C19 2.4(7) . . . . ?
O4 C18 C19 C20 -4.2(8) . . . . ?
N3 C18 C19 C20 175.3(4) . . . . ?
O4 C18 C19 C24 178.6(5) . . . . ?
N3 C18 C19 C24 -1.9(7) . . . . ?
C24 C19 C20 C21 0.3(8) . . . . ?
C18 C19 C20 C21 -177.0(5) . . . . ?
C19 C20 C21 C22 -1.8(9) . . . . ?
C20 C21 C22 C23 2.3(9) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
C22 C23 C24 C19 -0.2(8) . . . . ?
C22 C23 C24 C25 177.6(5) . . . . ?
C20 C19 C24 C23 0.7(7) . . . . ?
C18 C19 C24 C23 177.9(5) . . . . ?
C20 C19 C24 C25 -177.2(4) . . . . ?
C18 C19 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C26 -176.2(5) . . . . ?
C19 C24 C25 C26 1.6(7) . . . . ?
C23 C24 C25 N4 0.8(7) . . . . ?
C19 C24 C25 N4 178.6(4) . . . . ?
C33 N4 C25 C26 -100.5(6) . . . . ?
S2 N4 C25 C26 96.7(5) . . . . ?
C33 N4 C25 C24 82.5(6) . . . . ?
S2 N4 C25 C24 -80.3(5) . . . . ?
C24 C25 C26 N3 -1.2(7) . . . . ?
N4 C25 C26 N3 -178.2(4) . . . . ?
C24 C25 C26 C27 176.4(4) . . . . ?
N4 C25 C26 C27 -0.6(7) . . . . ?
C18 N3 C26 C25 -0.9(7) . . . . ?
C18 N3 C26 C27 -178.7(4) . . . . ?
C25 C26 C27 C32 74.7(6) . . . . ?
N3 C26 C27 C32 -107.7(6) . . . . ?
C25 C26 C27 C28 -101.7(6) . . . . ?
N3 C26 C27 C28 75.9(6) . . . . ?
C32 C27 C28 C29 -1.2(8) . . . . ?
C26 C27 C28 C29 175.3(5) . . . . ?
C27 C28 C29 C30 0.1(8) . . . . ?
C28 C29 C30 C31 1.4(9) . . . . ?
C29 C30 C31 C32 -1.7(9) . . . . ?
C30 C31 C32 C27 0.6(9) . . . . ?
C28 C27 C32 C31 0.8(8) . . . . ?
C26 C27 C32 C31 -175.6(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
C17 H17A O5 0.96 2.61 3.447(6) 145.4 1_554
C17 H17B O3 0.96 2.45 3.334(6) 153.7 2_675
C34 H34B O2 0.96 2.41 3.341(8) 162.9 2_766
C34 H34C O6 0.96 2.62 3.365(6) 135.1 2_767
N3 H3A O1 0.86(4) 2.06(4) 2.906(6) 170(3) .
N1 H1A O4 0.80(5) 2.00(5) 2.805(6) 176(5) .

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4



