# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_sba152
_database_code_depnum_ccdc_archive 'CCDC 1836444'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 N5 O6 S'
_chemical_formula_weight         455.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   17.4290(4)
_cell_length_b                   14.9664(4)
_cell_length_c                   15.2497(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3977.88(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22792
_cell_measurement_theta_min      4.85
_cell_measurement_theta_max      77.39

_exptl_crystal_description       'little rod'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.904
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.499
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'STOE X-AREA Laue Analyzer'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            16394
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.856
_diffrn_reflns_theta_max         76.628
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4055
_reflns_number_gt                3261
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0443P)²+1.8895P] 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         4055
_refine_ls_number_parameters     347
_refine_ls_number_restraints     481
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      0.990
_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
C1 C 0.67080(9) 0.58482(11) 0.71957(11) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.66643(8) 0.58728(9) 0.63080(9) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.73673(9) 0.59655(11) 0.57908(11) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.723591 0.628733 0.523606 0.028 Uiso 1 1 calc R U . . .
O4 O 0.84450(6) 0.69557(8) 0.59023(8) 0.0262(3) Uani 1 1 d . . . . .
C4 C 0.79430(9) 0.65276(10) 0.62905(11) 0.0221(3) Uani 1 1 d . . . . .
N5 N 0.78835(8) 0.65097(9) 0.71598(10) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.8219(12) 0.6793(14) 0.7454(14) 0.032(5) Uiso 1 1 d . . . . .
N6 N 0.73006(8) 0.60991(9) 0.76508(9) 0.0253(3) Uani 1 1 d . . . . .
S1 S 0.57608(2) 0.69961(3) 0.85885(3) 0.02592(13) Uani 1 1 d . . . . .
O11 O 0.58178(7) 0.74281(8) 0.77492(8) 0.0289(3) Uani 1 1 d . . . . .
O12 O 0.51682(7) 0.72597(9) 0.91822(9) 0.0348(3) Uani 1 1 d . . . . .
N7 N 0.65721(9) 0.71418(10) 0.90774(11) 0.0279(3) Uani 1 1 d . . . . .
H7A H 0.6561(13) 0.7020(15) 0.9636(17) 0.038(6) Uiso 1 1 d . . . . .
H7B H 0.6928(14) 0.6889(15) 0.8767(16) 0.039(6) Uiso 1 1 d . . . . .
C11 C 0.60642(9) 0.54191(12) 0.76958(12) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.56455(9) 0.58413(12) 0.83609(12) 0.0265(4) Uani 1 1 d . . . . .
C13 C 0.50922(10) 0.53733(13) 0.88360(13) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.481675 0.566256 0.929250 0.038 Uiso 1 1 calc R U . . .
C14 C 0.49457(10) 0.44882(14) 0.86409(13) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.457142 0.416757 0.896665 0.043 Uiso 1 1 calc R U . . .
C15 C 0.53417(11) 0.40684(13) 0.79741(14) 0.0367(4) Uani 1 1 d . . . . .
H15 H 0.523450 0.346204 0.783653 0.044 Uiso 1 1 calc R U . . .
C16 C 0.58971(10) 0.45312(12) 0.75037(13) 0.0329(4) Uani 1 1 d . . . . .
H16 H 0.616618 0.423753 0.704490 0.040 Uiso 1 1 calc R U . . .
C20 C 0.59369(10) 0.58918(13) 0.58186(12) 0.0301(4) Uani 1 1 d D U . . .
H20A H 0.581221 0.652031 0.567483 0.036 Uiso 1 1 calc R U . A 1
H20B H 0.552383 0.566155 0.620273 0.036 Uiso 1 1 calc R U . A 1
C21 C 0.5942(7) 0.5361(4) 0.4990(4) 0.0233(15) Uani 0.575(11) 1 d D U P B 1
O22 O 0.5996(4) 0.4455(4) 0.5124(4) 0.0324(13) Uani 0.575(11) 1 d D U P B 1
C23 C 0.5992(11) 0.4104(8) 0.4202(8) 0.033(2) Uani 0.575(11) 1 d D U P B 1
H23 H 0.598261 0.349534 0.402546 0.039 Uiso 0.575(11) 1 calc R U P B 1
C24 C 0.6004(11) 0.4803(8) 0.3690(8) 0.0380(19) Uani 0.575(11) 1 d D U P B 1
H24 H 0.607741 0.477760 0.307347 0.046 Uiso 0.575(11) 1 calc R U P B 1
C25 C 0.5903(5) 0.5542(6) 0.4133(6) 0.0336(15) Uani 0.575(11) 1 d D U P B 1
H25 H 0.581698 0.611556 0.388495 0.040 Uiso 0.575(11) 1 calc R U P B 1
C21B C 0.5943(9) 0.5145(6) 0.5151(6) 0.023(2) Uani 0.425(11) 1 d D U P B 2
O22B O 0.6099(5) 0.5466(6) 0.4318(5) 0.0342(18) Uani 0.425(11) 1 d D U P B 2
C23B C 0.5995(16) 0.4608(10) 0.3779(12) 0.043(3) Uani 0.425(11) 1 d D U P B 2
H23B H 0.596255 0.455251 0.315986 0.052 Uiso 0.425(11) 1 calc R U P B 2
C24B C 0.5961(17) 0.3976(13) 0.4361(12) 0.043(3) Uani 0.425(11) 1 d D U P B 2
H24B H 0.602444 0.336199 0.421857 0.051 Uiso 0.425(11) 1 calc R U P B 2
C25B C 0.5837(8) 0.4247(9) 0.5135(11) 0.041(2) Uani 0.425(11) 1 d D U P B 2
H25B H 0.569536 0.388480 0.561960 0.049 Uiso 0.425(11) 1 calc R U P B 2
C31 C 0.77115(9) 0.50627(11) 0.55459(12) 0.0253(4) Uani 1 1 d . . . . .
C32 C 0.79158(10) 0.44668(12) 0.61999(13) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.787819 0.462855 0.680076 0.037 Uiso 1 1 calc R U . . .
C33 C 0.81760(10) 0.36298(12) 0.59560(15) 0.0368(5) Uani 1 1 d . . . . .
C34 C 0.82482(11) 0.33697(13) 0.50953(16) 0.0434(5) Uani 1 1 d . . . . .
H34 H 0.842283 0.278689 0.495007 0.052 Uiso 1 1 calc R U . . .
C35 C 0.80617(12) 0.39732(14) 0.44494(15) 0.0422(5) Uani 1 1 d . . . . .
H35 H 0.811580 0.381202 0.385005 0.051 Uiso 1 1 calc R U . . .
C36 C 0.77949(10) 0.48164(13) 0.46711(13) 0.0325(4) Uani 1 1 d . . . . .
H36 H 0.766788 0.522994 0.422138 0.039 Uiso 1 1 calc R U . . .
N37 N 0.83628(11) 0.29879(11) 0.66492(16) 0.0521(5) Uani 1 1 d . . . . .
O31 O 0.84183(9) 0.22012(9) 0.64477(14) 0.0578(5) Uani 1 1 d . . . . .
O32 O 0.84387(16) 0.32580(12) 0.73920(15) 0.0945(8) Uani 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
C1 N6 1.300(2) . ?
C1 N2 1.356(2) . ?
C1 C11 1.501(2) . ?
N2 C3 1.464(2) . ?
N2 C20 1.471(2) . ?
C3 C4 1.515(2) . ?
C3 C31 1.525(2) . ?
C3 H3 1.0000 . ?
O4 C4 1.235(2) . ?
C4 N5 1.330(2) . ?
N5 N6 1.4038(19) . ?
N5 H5 0.85(2) . ?
S1 O12 1.4290(13) . ?
S1 O11 1.4373(13) . ?
S1 N7 1.6134(15) . ?
S1 C12 1.7742(19) . ?
N7 H7A 0.87(3) . ?
N7 H7B 0.87(3) . ?
C11 C16 1.392(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.395(2) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C20 C21 1.493(7) . ?
C20 C21B 1.512(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.336(9) . ?
C21 O22 1.374(6) . ?
O22 C23 1.502(12) . ?
C23 C24 1.304(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.308(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C21B C25B 1.357(11) . ?
C21B O22B 1.385(9) . ?
O22B C23B 1.535(16) . ?
C23B C24B 1.299(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.266(19) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.392(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 N37 1.465(3) . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N37 O32 1.210(3) . ?
N37 O31 1.221(2) . ?

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
N6 C1 N2 124.73(15) . . ?
N6 C1 C11 116.51(15) . . ?
N2 C1 C11 118.47(15) . . ?
C1 N2 C3 119.56(13) . . ?
C1 N2 C20 123.72(14) . . ?
C3 N2 C20 116.50(14) . . ?
N2 C3 C4 109.64(13) . . ?
N2 C3 C31 112.17(13) . . ?
C4 C3 C31 110.77(13) . . ?
N2 C3 H3 108.0 . . ?
C4 C3 H3 108.0 . . ?
C31 C3 H3 108.0 . . ?
O4 C4 N5 122.89(15) . . ?
O4 C4 C3 121.07(15) . . ?
N5 C4 C3 116.01(14) . . ?
C4 N5 N6 126.65(15) . . ?
C4 N5 H5 117.5(14) . . ?
N6 N5 H5 115.8(14) . . ?
C1 N6 N5 114.63(14) . . ?
O12 S1 O11 119.34(8) . . ?
O12 S1 N7 107.65(9) . . ?
O11 S1 N7 106.86(8) . . ?
O12 S1 C12 108.12(8) . . ?
O11 S1 C12 105.78(8) . . ?
N7 S1 C12 108.74(8) . . ?
S1 N7 H7A 113.9(15) . . ?
S1 N7 H7B 108.4(15) . . ?
H7A N7 H7B 117(2) . . ?
C16 C11 C12 118.32(16) . . ?
C16 C11 C1 117.26(16) . . ?
C12 C11 C1 124.37(16) . . ?
C13 C12 C11 120.66(17) . . ?
C13 C12 S1 117.76(14) . . ?
C11 C12 S1 121.49(13) . . ?
C14 C13 C12 119.83(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.17(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.12(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.86(18) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
N2 C20 C21 114.5(5) . . ?
N2 C20 C21B 108.7(6) . . ?
N2 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
N2 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C25 C21 O22 110.5(6) . . ?
C25 C21 C20 136.0(6) . . ?
O22 C21 C20 113.5(5) . . ?
C21 O22 C23 101.8(7) . . ?
C24 C23 O22 106.2(11) . . ?
C24 C23 H23 126.9 . . ?
O22 C23 H23 126.9 . . ?
C23 C24 C25 111.6(12) . . ?
C23 C24 H24 124.2 . . ?
C25 C24 H24 124.2 . . ?
C24 C25 C21 109.0(8) . . ?
C24 C25 H25 125.5 . . ?
C21 C25 H25 125.5 . . ?
C25B C21B O22B 110.7(8) . . ?
C25B C21B C20 138.0(10) . . ?
O22B C21B C20 111.3(7) . . ?
C21B O22B C23B 100.2(9) . . ?
C24B C23B O22B 104.5(16) . . ?
C24B C23B H23B 127.8 . . ?
O22B C23B H23B 127.8 . . ?
C25B C24B C23B 114.2(18) . . ?
C25B C24B H24B 122.9 . . ?
C23B C24B H24B 122.9 . . ?
C24B C25B C21B 108.2(12) . . ?
C24B C25B H25B 125.9 . . ?
C21B C25B H25B 125.9 . . ?
C32 C31 C36 119.54(16) . . ?
C32 C31 C3 119.71(16) . . ?
C36 C31 C3 120.70(16) . . ?
C33 C32 C31 118.30(19) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 122.9(2) . . ?
C34 C33 N37 118.87(18) . . ?
C32 C33 N37 118.2(2) . . ?
C33 C34 C35 118.43(18) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.65(19) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O32 N37 O31 123.3(2) . . ?
O32 N37 C33 118.73(17) . . ?
O31 N37 C33 117.9(2) . . ?

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
N6 C1 N2 C3 16.4(2) . . . . ?
C11 C1 N2 C3 -157.19(15) . . . . ?
N6 C1 N2 C20 -157.97(16) . . . . ?
C11 C1 N2 C20 28.5(2) . . . . ?
C1 N2 C3 C4 -32.6(2) . . . . ?
C20 N2 C3 C4 142.10(15) . . . . ?
C1 N2 C3 C31 90.86(18) . . . . ?
C20 N2 C3 C31 -94.40(17) . . . . ?
N2 C3 C4 O4 -154.25(14) . . . . ?
C31 C3 C4 O4 81.43(19) . . . . ?
N2 C3 C4 N5 27.38(19) . . . . ?
C31 C3 C4 N5 -96.93(17) . . . . ?
O4 C4 N5 N6 174.85(14) . . . . ?
C3 C4 N5 N6 -6.8(2) . . . . ?
N2 C1 N6 N5 7.3(2) . . . . ?
C11 C1 N6 N5 -179.03(14) . . . . ?
C4 N5 N6 C1 -12.1(2) . . . . ?
N6 C1 C11 C16 -116.11(18) . . . . ?
N2 C1 C11 C16 58.0(2) . . . . ?
N6 C1 C11 C12 61.3(2) . . . . ?
N2 C1 C11 C12 -124.64(18) . . . . ?
C16 C11 C12 C13 2.0(3) . . . . ?
C1 C11 C12 C13 -175.38(16) . . . . ?
C16 C11 C12 S1 -174.56(13) . . . . ?
C1 C11 C12 S1 8.1(2) . . . . ?
O12 S1 C12 C13 -6.79(16) . . . . ?
O11 S1 C12 C13 -135.71(14) . . . . ?
N7 S1 C12 C13 109.82(15) . . . . ?
O12 S1 C12 C11 169.84(14) . . . . ?
O11 S1 C12 C11 40.92(16) . . . . ?
N7 S1 C12 C11 -73.55(16) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
S1 C12 C13 C14 175.64(14) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
C1 C11 C16 C15 176.01(17) . . . . ?
C1 N2 C20 C21 -142.4(4) . . . . ?
C3 N2 C20 C21 43.1(4) . . . . ?
C1 N2 C20 C21B -126.9(4) . . . . ?
C3 N2 C20 C21B 58.6(5) . . . . ?
N2 C20 C21 C25 -112.8(13) . . . . ?
N2 C20 C21 O22 67.5(9) . . . . ?
C25 C21 O22 C23 0.5(12) . . . . ?
C20 C21 O22 C23 -179.7(10) . . . . ?
C21 O22 C23 C24 5.2(15) . . . . ?
O22 C23 C24 C25 -9.2(18) . . . . ?
C23 C24 C25 C21 9.8(18) . . . . ?
O22 C21 C25 C24 -6.0(14) . . . . ?
C20 C21 C25 C24 174.3(14) . . . . ?
N2 C20 C21B C25B 77.9(19) . . . . ?
N2 C20 C21B O22B -102.2(9) . . . . ?
C25B C21B O22B C23B 5.0(16) . . . . ?
C20 C21B O22B C23B -174.9(13) . . . . ?
C21B O22B C23B C24B -12(2) . . . . ?
O22B C23B C24B C25B 16(3) . . . . ?
C23B C24B C25B C21B -13(3) . . . . ?
O22B C21B C25B C24B 4(2) . . . . ?
C20 C21B C25B C24B -176(2) . . . . ?
N2 C3 C31 C32 -58.4(2) . . . . ?
C4 C3 C31 C32 64.42(19) . . . . ?
N2 C3 C31 C36 119.01(17) . . . . ?
C4 C3 C31 C36 -118.13(17) . . . . ?
C36 C31 C32 C33 -2.0(2) . . . . ?
C3 C31 C32 C33 175.53(15) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C31 C32 C33 N37 -177.61(16) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
N37 C33 C34 C35 179.14(18) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 1.7(3) . . . . ?
C3 C31 C36 C35 -175.81(16) . . . . ?
C34 C33 N37 O32 166.4(2) . . . . ?
C32 C33 N37 O32 -15.2(3) . . . . ?
C34 C33 N37 O31 -15.1(3) . . . . ?
C32 C33 N37 O31 163.31(19) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_sba154
_database_code_depnum_ccdc_archive 'CCDC 1836446'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H19 N5 O5 S'
_chemical_formula_weight         465.48

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                   15.5362(5)
_cell_length_b                   17.8907(5)
_cell_length_c                   30.3195(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.3629(9)
_cell_angle_gamma                90
_cell_volume                     8427.2(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.20

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53666
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.322
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14863
_reflns_number_gt                8565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0627P)²+2.9844P] 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         14863
_refine_ls_number_parameters     1221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
C1_1 C 0.2777(2) 0.67546(19) 0.45312(11) 0.0305(8) Uani 1 1 d . . . . .
N2_1 N 0.36501(17) 0.67118(15) 0.45686(9) 0.0337(7) Uani 1 1 d . . . . .
C3_1 C 0.4153(2) 0.74019(19) 0.45345(12) 0.0366(9) Uani 1 1 d . . . . .
H3_1 H 0.472650 0.726560 0.441003 0.044 Uiso 1 1 calc R U . . .
C4_1 C 0.3726(2) 0.7937(2) 0.42125(12) 0.0371(9) Uani 1 1 d . . . . .
O4_1 O 0.41457(16) 0.84110(16) 0.40141(10) 0.0583(8) Uani 1 1 d . . . . .
N5_1 N 0.28767(17) 0.78607(15) 0.41687(9) 0.0349(7) Uani 1 1 d . . . . .
H5_1 H 0.261291 0.818644 0.399751 0.042 Uiso 1 1 calc R U . . .
N6_1 N 0.23600(17) 0.73155(16) 0.43669(9) 0.0340(7) Uani 1 1 d . . . . .
C11_1 C 0.2259(2) 0.61395(19) 0.47315(11) 0.0309(8) Uani 1 1 d . . . . .
C12_1 C 0.1651(2) 0.57107(19) 0.45044(11) 0.0327(8) Uani 1 1 d . . . . .
C13_1 C 0.1180(2) 0.5167(2) 0.47241(13) 0.0436(10) Uani 1 1 d . . . . .
H13_1 H 0.076031 0.488323 0.456769 0.052 Uiso 1 1 calc R U . . .
C14_1 C 0.1317(2) 0.5034(2) 0.51692(14) 0.0497(11) Uani 1 1 d . . . . .
H14_1 H 0.099731 0.465944 0.531750 0.060 Uiso 1 1 calc R U . . .
C15_1 C 0.1920(2) 0.5450(2) 0.53945(13) 0.0474(10) Uani 1 1 d . . . . .
H15_1 H 0.202009 0.535831 0.569919 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.2383(2) 0.6001(2) 0.51802(12) 0.0392(9) Uani 1 1 d . . . . .
H16_1 H 0.279228 0.628822 0.534113 0.047 Uiso 1 1 calc R U . . .
S1_1 S 0.14768(6) 0.58091(5) 0.39290(3) 0.0363(2) Uani 1 1 d . . . . .
O11_1 O 0.09378(16) 0.52093(14) 0.37876(8) 0.0491(7) Uani 1 1 d . . . . .
O12_1 O 0.23132(15) 0.58934(13) 0.37369(8) 0.0405(6) Uani 1 1 d . . . . .
N7_1 N 0.0962(2) 0.6571(2) 0.38411(10) 0.0388(8) Uani 1 1 d . . . . .
H7A_1 H 0.126(2) 0.695(2) 0.3938(12) 0.043(12) Uiso 1 1 d . . . . .
H7B_1 H 0.043(3) 0.655(2) 0.3899(13) 0.060(14) Uiso 1 1 d . . . . .
C20_1 C 0.4130(2) 0.60028(19) 0.45482(12) 0.0375(9) Uani 1 1 d . . . . .
H20A_1 H 0.436601 0.593888 0.424790 0.045 Uiso 1 1 calc R U . . .
H20B_1 H 0.373122 0.558273 0.460467 0.045 Uiso 1 1 calc R U . . .
C21_1 C 0.4861(2) 0.59760(19) 0.48806(12) 0.0354(9) Uani 1 1 d . . . . .
C22_1 C 0.4715(2) 0.58199(19) 0.53220(12) 0.0387(9) Uani 1 1 d . . . . .
H22_1 H 0.414355 0.573553 0.541984 0.046 Uiso 1 1 calc R U . . .
C23_1 C 0.5384(3) 0.5785(2) 0.56204(13) 0.0470(10) Uani 1 1 d . . . . .
H23_1 H 0.527169 0.567510 0.592101 0.056 Uiso 1 1 calc R U . . .
C24_1 C 0.6214(3) 0.5909(2) 0.54863(15) 0.0516(11) Uani 1 1 d . . . . .
H24_1 H 0.667254 0.590009 0.569497 0.062 Uiso 1 1 calc R U . . .
C25_1 C 0.6379(2) 0.6047(2) 0.50487(15) 0.0520(11) Uani 1 1 d . . . . .
H25_1 H 0.695391 0.612189 0.495330 0.062 Uiso 1 1 calc R U . . .
C26_1 C 0.5708(2) 0.6077(2) 0.47483(13) 0.0438(10) Uani 1 1 d . . . . .
H26_1 H 0.582787 0.616845 0.444612 0.053 Uiso 1 1 calc R U . . .
C31_1 C 0.4313(3) 0.7761(2) 0.49797(13) 0.0430(10) Uani 1 1 d . . . . .
C32_1 C 0.3637(3) 0.8011(2) 0.52287(13) 0.0506(11) Uani 1 1 d . . . . .
H32_1 H 0.306459 0.798811 0.511764 0.061 Uiso 1 1 calc R U . . .
C33_1 C 0.3804(4) 0.8296(2) 0.56423(15) 0.0645(13) Uani 1 1 d . . . . .
C34_1 C 0.4625(5) 0.8342(3) 0.58174(18) 0.0869(19) Uani 1 1 d . . . . .
H34_1 H 0.472289 0.853815 0.610448 0.104 Uiso 1 1 calc R U . . .
C35_1 C 0.5297(4) 0.8094(3) 0.55637(19) 0.0848(18) Uani 1 1 d . . . . .
H35_1 H 0.586893 0.812035 0.567531 0.102 Uiso 1 1 calc R U . . .
C36_1 C 0.5147(3) 0.7809(2) 0.51494(16) 0.0621(13) Uani 1 1 d . . . . .
H36_1 H 0.561783 0.764235 0.497660 0.074 Uiso 1 1 calc R U . . .
N37_1 N 0.3080(4) 0.8550(2) 0.59127(15) 0.0912(16) Uani 1 1 d . . . . .
O31_1 O 0.2336(3) 0.8460(3) 0.57727(13) 0.132(2) Uani 1 1 d . . . . .
O32_1 O 0.3241(3) 0.8803(2) 0.62764(13) 0.138(2) Uani 1 1 d . . . . .
C1_2 C 0.2980(2) 0.8118(2) 0.27574(11) 0.0331(8) Uani 1 1 d . . . . .
N2_2 N 0.38471(17) 0.81698(15) 0.27714(9) 0.0326(7) Uani 1 1 d . . . . .
C3_2 C 0.4356(2) 0.74932(19) 0.28481(11) 0.0351(9) Uani 1 1 d . . . . .
H3_2 H 0.489318 0.764711 0.300711 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.3876(2) 0.6964(2) 0.31471(12) 0.0352(9) Uani 1 1 d . . . . .
O4_2 O 0.42577(15) 0.65041(14) 0.33791(8) 0.0453(7) Uani 1 1 d . . . . .
N5_2 N 0.30237(17) 0.70230(16) 0.31402(9) 0.0359(7) Uani 1 1 d . . . . .
H5_2 H 0.273650 0.669489 0.329774 0.043 Uiso 1 1 calc R U . . .
N6_2 N 0.25318(17) 0.75548(16) 0.29076(9) 0.0350(7) Uani 1 1 d . . . . .
C11_2 C 0.2483(2) 0.8709(2) 0.25182(12) 0.0351(9) Uani 1 1 d . . . . .
C12_2 C 0.1859(2) 0.91655(19) 0.27106(11) 0.0327(8) Uani 1 1 d . . . . .
C13_2 C 0.1412(2) 0.9689(2) 0.24610(12) 0.0412(9) Uani 1 1 d . . . . .
H13_2 H 0.098158 0.998935 0.259392 0.049 Uiso 1 1 calc R U . . .
C14_2 C 0.1596(2) 0.9771(2) 0.20182(13) 0.0452(10) Uani 1 1 d . . . . .
H14_2 H 0.129918 1.013633 0.184811 0.054 Uiso 1 1 calc R U . . .
C15_2 C 0.2205(2) 0.9328(2) 0.18235(12) 0.0426(10) Uani 1 1 d . . . . .
H15_2 H 0.232654 0.938307 0.151855 0.051 Uiso 1 1 calc R U . . .
C16_2 C 0.2639(2) 0.8805(2) 0.20698(12) 0.0400(9) Uani 1 1 d . . . . .
H16_2 H 0.305678 0.849891 0.193066 0.048 Uiso 1 1 calc R U . . .
S1_2 S 0.16315(6) 0.91180(5) 0.32828(3) 0.0376(2) Uani 1 1 d . . . . .
O11_2 O 0.10719(17) 0.97250(14) 0.33839(8) 0.0517(7) Uani 1 1 d . . . . .
O12_2 O 0.24453(15) 0.90589(14) 0.35074(8) 0.0443(7) Uani 1 1 d . . . . .
N7_2 N 0.1118(2) 0.8356(2) 0.33771(11) 0.0392(8) Uani 1 1 d . . . . .
H7A_2 H 0.1396(19) 0.7984(18) 0.3298(10) 0.019(10) Uiso 1 1 d . . . . .
H7B_2 H 0.060(3) 0.836(2) 0.3351(12) 0.048(13) Uiso 1 1 d . . . . .
C20_2 C 0.4316(2) 0.88859(19) 0.27861(12) 0.0373(9) Uani 1 1 d . . . . .
H20A_2 H 0.451886 0.897552 0.309172 0.045 Uiso 1 1 calc R U . . .
H20B_2 H 0.391399 0.929440 0.270686 0.045 Uiso 1 1 calc R U . . .
C21_2 C 0.5078(2) 0.89137(18) 0.24807(12) 0.0353(9) Uani 1 1 d . . . . .
C22_2 C 0.5910(2) 0.8817(2) 0.26416(15) 0.0479(10) Uani 1 1 d . . . . .
H22_2 H 0.600239 0.872291 0.294652 0.057 Uiso 1 1 calc R U . . .
C23_2 C 0.6606(3) 0.8859(2) 0.23586(18) 0.0594(13) Uani 1 1 d . . . . .
H23_2 H 0.717290 0.878476 0.246895 0.071 Uiso 1 1 calc R U . . .
C24_2 C 0.6475(3) 0.9008(2) 0.19181(18) 0.0617(13) Uani 1 1 d . . . . .
H24_2 H 0.695306 0.903996 0.172538 0.074 Uiso 1 1 calc R U . . .
C25_2 C 0.5663(3) 0.9109(2) 0.17570(15) 0.0559(12) Uani 1 1 d . . . . .
H25_2 H 0.557563 0.920656 0.145201 0.067 Uiso 1 1 calc R U . . .
C26_2 C 0.4966(3) 0.9070(2) 0.20371(13) 0.0454(10) Uani 1 1 d . . . . .
H26_2 H 0.440286 0.915072 0.192339 0.054 Uiso 1 1 calc R U . . .
C31_2 C 0.4627(2) 0.71308(19) 0.24173(12) 0.0350(9) Uani 1 1 d . . . . .
C32_2 C 0.4010(2) 0.6927(2) 0.21061(12) 0.0397(9) Uani 1 1 d . . . . .
H32_2 H 0.341424 0.696499 0.217153 0.048 Uiso 1 1 calc R U . . .
C33_2 C 0.4275(3) 0.6669(2) 0.17023(13) 0.0487(10) Uani 1 1 d . . . . .
C34_2 C 0.5131(3) 0.6593(2) 0.15945(15) 0.0573(12) Uani 1 1 d . . . . .
H34_2 H 0.529529 0.641397 0.131228 0.069 Uiso 1 1 calc R U . . .
C35_2 C 0.5740(3) 0.6782(2) 0.19057(15) 0.0579(12) Uani 1 1 d . . . . .
H35_2 H 0.633448 0.673168 0.184067 0.070 Uiso 1 1 calc R U . . .
C36_2 C 0.5488(2) 0.7045(2) 0.23120(13) 0.0440(10) Uani 1 1 d . . . . .
H36_2 H 0.591505 0.717092 0.252512 0.053 Uiso 1 1 calc R U . . .
N37_2 N 0.3621(3) 0.6516(2) 0.13624(12) 0.0651(11) Uani 1 1 d . . . . .
O31_2 O 0.2871(2) 0.6614(2) 0.14512(11) 0.0927(13) Uani 1 1 d . . . . .
O32_2 O 0.3869(2) 0.6313(2) 0.10010(11) 0.0949(12) Uani 1 1 d . . . . .
C1_3 C 0.7899(2) 0.65301(19) 0.28728(11) 0.0310(8) Uani 1 1 d . . . . .
N2_3 N 0.87693(17) 0.65054(15) 0.28311(9) 0.0313(7) Uani 1 1 d . . . . .
C3_3 C 0.9277(2) 0.71846(19) 0.28687(11) 0.0328(8) Uani 1 1 d . . . . .
H3_3 H 0.984098 0.705214 0.300910 0.039 Uiso 1 1 calc R U . . .
C4_3 C 0.8840(2) 0.77510(19) 0.31577(11) 0.0296(8) Uani 1 1 d . . . . .
O4_3 O 0.92534(14) 0.82544(13) 0.33431(8) 0.0371(6) Uani 1 1 d . . . . .
N5_3 N 0.79914(17) 0.76812(15) 0.31972(9) 0.0332(7) Uani 1 1 d . . . . .
H5_3 H 0.772641 0.803139 0.334829 0.040 Uiso 1 1 calc R U . . .
N6_3 N 0.74710(17) 0.71042(16) 0.30222(9) 0.0341(7) Uani 1 1 d . . . . .
C11_3 C 0.7365(2) 0.59071(18) 0.26847(11) 0.0325(8) Uani 1 1 d . . . . .
C12_3 C 0.6719(2) 0.55178(19) 0.29136(12) 0.0349(9) Uani 1 1 d . . . . .
C13_3 C 0.6224(2) 0.4984(2) 0.26956(13) 0.0423(10) Uani 1 1 d . . . . .
H13_3 H 0.578611 0.472626 0.285109 0.051 Uiso 1 1 calc R U . . .
C14_3 C 0.6361(3) 0.4825(2) 0.22577(13) 0.0488(11) Uani 1 1 d . . . . .
H14_3 H 0.602026 0.445801 0.211260 0.059 Uiso 1 1 calc R U . . .
C15_3 C 0.6993(3) 0.5201(2) 0.20298(13) 0.0487(10) Uani 1 1 d . . . . .
H15_3 H 0.708993 0.509255 0.172744 0.058 Uiso 1 1 calc R U . . .
C16_3 C 0.7486(2) 0.5737(2) 0.22439(12) 0.0396(9) Uani 1 1 d . . . . .
H16_3 H 0.791908 0.599413 0.208409 0.047 Uiso 1 1 calc R U . . .
S1_3 S 0.65149(6) 0.56512(5) 0.34815(3) 0.0378(2) Uani 1 1 d . . . . .
N7_3 N 0.6061(2) 0.64547(19) 0.35394(11) 0.0390(8) Uani 1 1 d . . . . .
H7A_3 H 0.635(2) 0.678(2) 0.3402(13) 0.052(14) Uiso 1 1 d . . . . .
H7B_3 H 0.554(3) 0.643(2) 0.3451(14) 0.067(15) Uiso 1 1 d . . . . .
O11_3 O 0.59095(17) 0.50998(14) 0.36194(9) 0.0525(7) Uani 1 1 d . . . . .
C20_3 C 0.9264(2) 0.58000(19) 0.28373(12) 0.0357(9) Uani 1 1 d . . . . .
H20A_3 H 0.887090 0.537981 0.276913 0.043 Uiso 1 1 calc R U . . .
H20B_3 H 0.949917 0.571933 0.313792 0.043 Uiso 1 1 calc R U . . .
C21_3 C 0.9997(2) 0.57934(18) 0.25124(12) 0.0328(8) Uani 1 1 d . . . . .
C22_3 C 0.9863(2) 0.56486(19) 0.20687(12) 0.0379(9) Uani 1 1 d . . . . .
H22_3 H 0.929360 0.557221 0.196213 0.045 Uiso 1 1 calc R U . . .
C23_3 C 1.0544(2) 0.5613(2) 0.17781(13) 0.0444(10) Uani 1 1 d . . . . .
H23_3 H 1.044036 0.550331 0.147588 0.053 Uiso 1 1 calc R U . . .
C24_3 C 1.1372(3) 0.5738(2) 0.19261(14) 0.0499(11) Uani 1 1 d . . . . .
H24_3 H 1.183928 0.572741 0.172563 0.060 Uiso 1 1 calc R U . . .
C25_3 C 1.1516(3) 0.5876(2) 0.23662(15) 0.0532(11) Uani 1 1 d . . . . .
H25_3 H 1.208637 0.595426 0.247054 0.064 Uiso 1 1 calc R U . . .
C26_3 C 1.0837(2) 0.5903(2) 0.26583(13) 0.0454(10) Uani 1 1 d . . . . .
H26_3 H 1.094594 0.599738 0.296189 0.055 Uiso 1 1 calc R U . . .
C31_3 C 0.9459(2) 0.7518(2) 0.24174(12) 0.0394(9) Uani 1 1 d . . . . .
C32_3 C 0.8789(3) 0.7647(2) 0.21311(12) 0.0446(10) Uani 1 1 d . . . . .
H32_3 H 0.821128 0.755145 0.221466 0.054 Uiso 1 1 calc R U . . .
C33_3 C 0.8981(3) 0.7921(2) 0.17169(14) 0.0587(12) Uani 1 1 d . . . . .
C34_3 C 0.9812(4) 0.8080(3) 0.15870(17) 0.0777(17) Uani 1 1 d . . . . .
H34_3 H 0.992190 0.828075 0.130268 0.093 Uiso 1 1 calc R U . . .
C35_3 C 1.0473(4) 0.7944(3) 0.18765(17) 0.0805(17) Uani 1 1 d . . . . .
H35_3 H 1.104917 0.804072 0.179108 0.097 Uiso 1 1 calc R U . . .
C36_3 C 1.0307(3) 0.7668(2) 0.22893(14) 0.0565(12) Uani 1 1 d . . . . .
H36_3 H 1.076882 0.757768 0.248921 0.068 Uiso 1 1 calc R U . . .
N37_3 N 0.8284(4) 0.8039(2) 0.14053(15) 0.0829(14) Uani 1 1 d . . . . .
O12_3 O 0.73376(15) 0.56884(13) 0.36984(8) 0.0417(6) Uani 1 1 d . . . . .
O31_3 O 0.7562(3) 0.7773(2) 0.14902(12) 0.0923(13) Uani 1 1 d . . . . .
O32_3 O 0.8421(3) 0.8365(2) 0.10583(12) 0.1288(18) Uani 1 1 d . . . . .
C1_4 C 0.7746(2) 0.81258(19) 0.45197(11) 0.0312(8) Uani 1 1 d . . . . .
N2_4 N 0.86008(17) 0.82586(15) 0.44734(9) 0.0320(7) Uani 1 1 d . . . . .
C3_4 C 0.9188(2) 0.76233(18) 0.44063(11) 0.0310(8) Uani 1 1 d . . . . .
H3_4 H 0.967839 0.779835 0.422095 0.037 Uiso 1 1 calc R U . . .
C4_4 C 0.8733(2) 0.7000(2) 0.41617(11) 0.0322(8) Uani 1 1 d . . . . .
O4_4 O 0.91412(15) 0.65376(14) 0.39475(8) 0.0427(6) Uani 1 1 d . . . . .
N5_4 N 0.78798(17) 0.69829(15) 0.42003(9) 0.0337(7) Uani 1 1 d . . . . .
H5_4 H 0.761359 0.660010 0.407855 0.040 Uiso 1 1 calc R U . . .
N6_4 N 0.73576(17) 0.75117(16) 0.44149(9) 0.0343(7) Uani 1 1 d . . . . .
C11_4 C 0.7212(2) 0.87225(19) 0.47310(12) 0.0337(8) Uani 1 1 d . . . . .
C12_4 C 0.6604(2) 0.91464(19) 0.45004(12) 0.0360(9) Uani 1 1 d . . . . .
C13_4 C 0.6145(2) 0.9705(2) 0.47159(14) 0.0459(10) Uani 1 1 d . . . . .
H13_4 H 0.573596 0.999560 0.455722 0.055 Uiso 1 1 calc R U . . .
C14_4 C 0.6282(3) 0.9836(2) 0.51569(15) 0.0517(11) Uani 1 1 d . . . . .
H14_4 H 0.596480 1.021674 0.530204 0.062 Uiso 1 1 calc R U . . .
C15_4 C 0.6878(3) 0.9420(2) 0.53910(14) 0.0497(11) Uani 1 1 d . . . . .
H15_4 H 0.696943 0.951338 0.569613 0.060 Uiso 1 1 calc R U . . .
C16_4 C 0.7344(2) 0.8863(2) 0.51781(13) 0.0426(10) Uani 1 1 d . . . . .
H16_4 H 0.775407 0.857760 0.533907 0.051 Uiso 1 1 calc R U . . .
S1_4 S 0.64323(6) 0.90101(5) 0.39290(3) 0.0386(2) Uani 1 1 d . . . . .
O11_4 O 0.72671(15) 0.89055(14) 0.37358(8) 0.0412(6) Uani 1 1 d . . . . .
O12_4 O 0.58866(16) 0.95935(14) 0.37731(9) 0.0534(7) Uani 1 1 d . . . . .
N7_4 N 0.5918(2) 0.8239(2) 0.38649(11) 0.0433(9) Uani 1 1 d . . . . .
H7A_4 H 0.619(2) 0.789(2) 0.3988(13) 0.050(13) Uiso 1 1 d . . . . .
H7B_4 H 0.539(2) 0.8280(18) 0.3935(11) 0.034(11) Uiso 1 1 d . . . . .
C20_4 C 0.8950(2) 0.90132(18) 0.44093(12) 0.0353(9) Uani 1 1 d . . . . .
H20A_4 H 0.854373 0.938307 0.453299 0.042 Uiso 1 1 calc R U . . .
H20B_4 H 0.900138 0.911273 0.408933 0.042 Uiso 1 1 calc R U . . .
C21_4 C 0.9817(2) 0.91128(18) 0.46250(12) 0.0340(8) Uani 1 1 d . . . . .
C22_4 C 1.0522(2) 0.9253(2) 0.43642(13) 0.0437(10) Uani 1 1 d . . . . .
H22_4 H 1.044946 0.929279 0.405375 0.052 Uiso 1 1 calc R U . . .
C23_4 C 1.1330(3) 0.9336(2) 0.45477(15) 0.0520(11) Uani 1 1 d . . . . .
H23_4 H 1.181018 0.943253 0.436384 0.062 Uiso 1 1 calc R U . . .
C24_4 C 1.1441(2) 0.9281(2) 0.49973(15) 0.0499(11) Uani 1 1 d . . . . .
H24_4 H 1.199799 0.933086 0.512507 0.060 Uiso 1 1 calc R U . . .
C25_4 C 1.0727(3) 0.9150(2) 0.52631(13) 0.0455(10) Uani 1 1 d . . . . .
H25_4 H 1.079841 0.911521 0.557392 0.055 Uiso 1 1 calc R U . . .
C26_4 C 0.9923(2) 0.90700(19) 0.50787(13) 0.0400(9) Uani 1 1 d . . . . .
H26_4 H 0.943860 0.898567 0.526201 0.048 Uiso 1 1 calc R U . . .
C31_4 C 0.9552(2) 0.73461(19) 0.48425(11) 0.0320(8) Uani 1 1 d . . . . .
C32_4 C 0.8990(2) 0.71066(19) 0.51648(12) 0.0358(9) Uani 1 1 d . . . . .
H32_4 H 0.839239 0.705801 0.510390 0.043 Uiso 1 1 calc R U . . .
C33_4 C 0.9319(2) 0.6940(2) 0.55770(12) 0.0410(9) Uani 1 1 d . . . . .
C34_4 C 1.0182(2) 0.6990(2) 0.56786(13) 0.0440(10) Uani 1 1 d . . . . .
H34_4 H 1.038762 0.688293 0.596752 0.053 Uiso 1 1 calc R U . . .
C35_4 C 1.0735(2) 0.7198(2) 0.53506(12) 0.0407(9) Uani 1 1 d . . . . .
H35_4 H 1.133660 0.721892 0.540787 0.049 Uiso 1 1 calc R U . . .
C36_4 C 1.0421(2) 0.73791(19) 0.49371(12) 0.0372(9) Uani 1 1 d . . . . .
H36_4 H 1.081054 0.752887 0.471352 0.045 Uiso 1 1 calc R U . . .
N37_4 N 0.8710(2) 0.6736(2) 0.59207(12) 0.0599(10) Uani 1 1 d . . . . .
O31_4 O 0.7988(2) 0.6579(3) 0.58211(11) 0.1178(17) Uani 1 1 d . . . . .
O32_4 O 0.89705(19) 0.67333(18) 0.63031(10) 0.0698(9) Uani 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
C1_1 N6_1 1.293(4) . ?
C1_1 N2_1 1.362(4) . ?
C1_1 C11_1 1.495(5) . ?
N2_1 C3_1 1.465(4) . ?
N2_1 C20_1 1.473(4) . ?
C3_1 C31_1 1.514(5) . ?
C3_1 C4_1 1.517(5) . ?
C3_1 H3_1 1.0000 . ?
C4_1 O4_1 1.229(4) . ?
C4_1 N5_1 1.333(4) . ?
N5_1 N6_1 1.401(4) . ?
N5_1 H5_1 0.8800 . ?
C11_1 C12_1 1.395(5) . ?
C11_1 C16_1 1.395(5) . ?
C12_1 C13_1 1.391(5) . ?
C12_1 S1_1 1.773(4) . ?
C13_1 C14_1 1.385(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.374(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.384(5) . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
S1_1 O11_1 1.425(2) . ?
S1_1 O12_1 1.435(2) . ?
S1_1 N7_1 1.603(3) . ?
N7_1 H7A_1 0.87(4) . ?
N7_1 H7B_1 0.85(4) . ?
C20_1 C21_1 1.514(5) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 C22_1 1.387(5) . ?
C21_1 C26_1 1.391(5) . ?
C22_1 C23_1 1.375(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.372(5) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.375(6) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.381(5) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C31_1 C32_1 1.373(5) . ?
C31_1 C36_1 1.393(5) . ?
C32_1 C33_1 1.376(6) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.382(7) . ?
C33_1 N37_1 1.468(7) . ?
C34_1 C35_1 1.373(7) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.374(7) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
N37_1 O32_1 1.216(5) . ?
N37_1 O31_1 1.240(6) . ?
C1_2 N6_2 1.308(4) . ?
C1_2 N2_2 1.351(4) . ?
C1_2 C11_2 1.495(5) . ?
N2_2 C3_2 1.464(4) . ?
N2_2 C20_2 1.474(4) . ?
C3_2 C4_2 1.511(5) . ?
C3_2 C31_2 1.520(5) . ?
C3_2 H3_2 1.0000 . ?
C4_2 O4_2 1.233(4) . ?
C4_2 N5_2 1.328(4) . ?
N5_2 N6_2 1.407(4) . ?
N5_2 H5_2 0.8800 . ?
C11_2 C16_2 1.393(5) . ?
C11_2 C12_2 1.398(5) . ?
C12_2 C13_2 1.387(5) . ?
C12_2 S1_2 1.775(3) . ?
C13_2 C14_2 1.382(5) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.371(5) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.372(5) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
S1_2 O11_2 1.426(2) . ?
S1_2 O12_2 1.436(2) . ?
S1_2 N7_2 1.605(3) . ?
N7_2 H7A_2 0.83(3) . ?
N7_2 H7B_2 0.81(4) . ?
C20_2 C21_2 1.508(5) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C21_2 C26_2 1.383(5) . ?
C21_2 C22_2 1.390(5) . ?
C22_2 C23_2 1.386(6) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.376(6) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.362(6) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.382(5) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C31_2 C36_2 1.386(5) . ?
C31_2 C32_2 1.390(5) . ?
C32_2 C33_2 1.374(5) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.378(6) . ?
C33_2 N37_2 1.468(5) . ?
C34_2 C35_2 1.375(6) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.378(5) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
N37_2 O31_2 1.210(5) . ?
N37_2 O32_2 1.220(4) . ?
C1_3 N6_3 1.306(4) . ?
C1_3 N2_3 1.360(4) . ?
C1_3 C11_3 1.500(5) . ?
N2_3 C3_3 1.453(4) . ?
N2_3 C20_3 1.478(4) . ?
C3_3 C4_3 1.504(5) . ?
C3_3 C31_3 1.521(5) . ?
C3_3 H3_3 1.0000 . ?
C4_3 O4_3 1.239(4) . ?
C4_3 N5_3 1.331(4) . ?
N5_3 N6_3 1.412(4) . ?
N5_3 H5_3 0.8800 . ?
C11_3 C16_3 1.385(5) . ?
C11_3 C12_3 1.408(5) . ?
C12_3 C13_3 1.390(5) . ?
C12_3 S1_3 1.769(4) . ?
C13_3 C14_3 1.376(5) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.379(5) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.387(5) . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
S1_3 O11_3 1.427(2) . ?
S1_3 O12_3 1.435(2) . ?
S1_3 N7_3 1.612(3) . ?
N7_3 H7A_3 0.85(4) . ?
N7_3 H7B_3 0.85(4) . ?
C20_3 C21_3 1.510(5) . ?
C20_3 H20A_3 0.9900 . ?
C20_3 H20B_3 0.9900 . ?
C21_3 C22_3 1.384(5) . ?
C21_3 C26_3 1.389(5) . ?
C22_3 C23_3 1.382(5) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.378(5) . ?
C23_3 H23_3 0.9500 . ?
C24_3 C25_3 1.374(6) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.382(5) . ?
C25_3 H25_3 0.9500 . ?
C26_3 H26_3 0.9500 . ?
C31_3 C32_3 1.370(5) . ?
C31_3 C36_3 1.402(5) . ?
C32_3 C33_3 1.382(5) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.382(7) . ?
C33_3 N37_3 1.448(7) . ?
C34_3 C35_3 1.369(7) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.371(6) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 0.9500 . ?
N37_3 O32_3 1.223(5) . ?
N37_3 O31_3 1.247(6) . ?
C1_4 N6_4 1.292(4) . ?
C1_4 N2_4 1.357(4) . ?
C1_4 C11_4 1.498(5) . ?
N2_4 C20_4 1.468(4) . ?
N2_4 C3_4 1.472(4) . ?
C3_4 C4_4 1.513(5) . ?
C3_4 C31_4 1.518(5) . ?
C3_4 H3_4 1.0000 . ?
C4_4 O4_4 1.230(4) . ?
C4_4 N5_4 1.331(4) . ?
N5_4 N6_4 1.408(4) . ?
N5_4 H5_4 0.8800 . ?
C11_4 C16_4 1.393(5) . ?
C11_4 C12_4 1.396(5) . ?
C12_4 C13_4 1.392(5) . ?
C12_4 S1_4 1.768(4) . ?
C13_4 C14_4 1.373(5) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.381(6) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.392(5) . ?
C15_4 H15_4 0.9500 . ?
C16_4 H16_4 0.9500 . ?
S1_4 O12_4 1.424(3) . ?
S1_4 O11_4 1.439(2) . ?
S1_4 N7_4 1.606(4) . ?
N7_4 H7A_4 0.84(4) . ?
N7_4 H7B_4 0.85(3) . ?
C20_4 C21_4 1.504(5) . ?
C20_4 H20A_4 0.9900 . ?
C20_4 H20B_4 0.9900 . ?
C21_4 C22_4 1.378(5) . ?
C21_4 C26_4 1.386(5) . ?
C22_4 C23_4 1.378(5) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.377(6) . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.395(5) . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.374(5) . ?
C25_4 H25_4 0.9500 . ?
C26_4 H26_4 0.9500 . ?
C31_4 C36_4 1.380(5) . ?
C31_4 C32_4 1.382(5) . ?
C32_4 C33_4 1.380(5) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.376(5) . ?
C33_4 N37_4 1.458(5) . ?
C34_4 C35_4 1.371(5) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C36_4 1.381(5) . ?
C35_4 H35_4 0.9500 . ?
C36_4 H36_4 0.9500 . ?
N37_4 O31_4 1.193(4) . ?
N37_4 O32_4 1.226(4) . ?

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
N6_1 C1_1 N2_1 124.9(3) . . ?
N6_1 C1_1 C11_1 117.2(3) . . ?
N2_1 C1_1 C11_1 117.6(3) . . ?
C1_1 N2_1 C3_1 118.5(3) . . ?
C1_1 N2_1 C20_1 123.3(3) . . ?
C3_1 N2_1 C20_1 116.9(3) . . ?
N2_1 C3_1 C31_1 112.3(3) . . ?
N2_1 C3_1 C4_1 110.3(3) . . ?
C31_1 C3_1 C4_1 112.0(3) . . ?
N2_1 C3_1 H3_1 107.3 . . ?
C31_1 C3_1 H3_1 107.3 . . ?
C4_1 C3_1 H3_1 107.3 . . ?
O4_1 C4_1 N5_1 123.4(3) . . ?
O4_1 C4_1 C3_1 121.3(3) . . ?
N5_1 C4_1 C3_1 115.3(3) . . ?
C4_1 N5_1 N6_1 126.8(3) . . ?
C4_1 N5_1 H5_1 116.6 . . ?
N6_1 N5_1 H5_1 116.6 . . ?
C1_1 N6_1 N5_1 114.7(3) . . ?
C12_1 C11_1 C16_1 118.2(3) . . ?
C12_1 C11_1 C1_1 124.7(3) . . ?
C16_1 C11_1 C1_1 117.1(3) . . ?
C13_1 C12_1 C11_1 120.4(3) . . ?
C13_1 C12_1 S1_1 117.6(3) . . ?
C11_1 C12_1 S1_1 122.0(3) . . ?
C14_1 C13_1 C12_1 120.5(4) . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C15_1 C14_1 C13_1 119.5(4) . . ?
C15_1 C14_1 H14_1 120.2 . . ?
C13_1 C14_1 H14_1 120.2 . . ?
C14_1 C15_1 C16_1 120.4(4) . . ?
C14_1 C15_1 H15_1 119.8 . . ?
C16_1 C15_1 H15_1 119.8 . . ?
C15_1 C16_1 C11_1 121.0(4) . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C11_1 C16_1 H16_1 119.5 . . ?
O11_1 S1_1 O12_1 119.26(15) . . ?
O11_1 S1_1 N7_1 107.38(18) . . ?
O12_1 S1_1 N7_1 107.19(17) . . ?
O11_1 S1_1 C12_1 107.88(16) . . ?
O12_1 S1_1 C12_1 106.07(15) . . ?
N7_1 S1_1 C12_1 108.73(16) . . ?
S1_1 N7_1 H7A_1 110(2) . . ?
S1_1 N7_1 H7B_1 114(3) . . ?
H7A_1 N7_1 H7B_1 119(4) . . ?
N2_1 C20_1 C21_1 112.2(3) . . ?
N2_1 C20_1 H20A_1 109.2 . . ?
C21_1 C20_1 H20A_1 109.2 . . ?
N2_1 C20_1 H20B_1 109.2 . . ?
C21_1 C20_1 H20B_1 109.2 . . ?
H20A_1 C20_1 H20B_1 107.9 . . ?
C22_1 C21_1 C26_1 117.7(3) . . ?
C22_1 C21_1 C20_1 121.5(3) . . ?
C26_1 C21_1 C20_1 120.7(3) . . ?
C23_1 C22_1 C21_1 121.1(3) . . ?
C23_1 C22_1 H22_1 119.5 . . ?
C21_1 C22_1 H22_1 119.5 . . ?
C24_1 C23_1 C22_1 120.4(4) . . ?
C24_1 C23_1 H23_1 119.8 . . ?
C22_1 C23_1 H23_1 119.8 . . ?
C23_1 C24_1 C25_1 119.8(4) . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C25_1 C24_1 H24_1 120.1 . . ?
C24_1 C25_1 C26_1 119.9(4) . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C25_1 C26_1 C21_1 121.1(4) . . ?
C25_1 C26_1 H26_1 119.5 . . ?
C21_1 C26_1 H26_1 119.5 . . ?
C32_1 C31_1 C36_1 119.3(4) . . ?
C32_1 C31_1 C3_1 120.4(3) . . ?
C36_1 C31_1 C3_1 120.2(4) . . ?
C31_1 C32_1 C33_1 118.8(4) . . ?
C31_1 C32_1 H32_1 120.6 . . ?
C33_1 C32_1 H32_1 120.6 . . ?
C32_1 C33_1 C34_1 122.7(5) . . ?
C32_1 C33_1 N37_1 118.9(5) . . ?
C34_1 C33_1 N37_1 118.4(5) . . ?
C35_1 C34_1 C33_1 118.0(5) . . ?
C35_1 C34_1 H34_1 121.0 . . ?
C33_1 C34_1 H34_1 121.0 . . ?
C34_1 C35_1 C36_1 120.5(5) . . ?
C34_1 C35_1 H35_1 119.8 . . ?
C36_1 C35_1 H35_1 119.8 . . ?
C35_1 C36_1 C31_1 120.8(5) . . ?
C35_1 C36_1 H36_1 119.6 . . ?
C31_1 C36_1 H36_1 119.6 . . ?
O32_1 N37_1 O31_1 123.0(6) . . ?
O32_1 N37_1 C33_1 117.9(6) . . ?
O31_1 N37_1 C33_1 119.0(4) . . ?
N6_2 C1_2 N2_2 125.1(3) . . ?
N6_2 C1_2 C11_2 116.1(3) . . ?
N2_2 C1_2 C11_2 118.6(3) . . ?
C1_2 N2_2 C3_2 119.0(3) . . ?
C1_2 N2_2 C20_2 123.6(3) . . ?
C3_2 N2_2 C20_2 116.6(3) . . ?
N2_2 C3_2 C4_2 110.2(3) . . ?
N2_2 C3_2 C31_2 111.6(3) . . ?
C4_2 C3_2 C31_2 112.9(3) . . ?
N2_2 C3_2 H3_2 107.3 . . ?
C4_2 C3_2 H3_2 107.3 . . ?
C31_2 C3_2 H3_2 107.3 . . ?
O4_2 C4_2 N5_2 122.6(3) . . ?
O4_2 C4_2 C3_2 121.5(3) . . ?
N5_2 C4_2 C3_2 115.9(3) . . ?
C4_2 N5_2 N6_2 126.8(3) . . ?
C4_2 N5_2 H5_2 116.6 . . ?
N6_2 N5_2 H5_2 116.6 . . ?
C1_2 N6_2 N5_2 114.0(3) . . ?
C16_2 C11_2 C12_2 117.4(3) . . ?
C16_2 C11_2 C1_2 117.9(3) . . ?
C12_2 C11_2 C1_2 124.6(3) . . ?
C13_2 C12_2 C11_2 120.8(3) . . ?
C13_2 C12_2 S1_2 117.6(3) . . ?
C11_2 C12_2 S1_2 121.5(3) . . ?
C14_2 C13_2 C12_2 119.7(4) . . ?
C14_2 C13_2 H13_2 120.1 . . ?
C12_2 C13_2 H13_2 120.1 . . ?
C15_2 C14_2 C13_2 120.3(4) . . ?
C15_2 C14_2 H14_2 119.9 . . ?
C13_2 C14_2 H14_2 119.9 . . ?
C14_2 C15_2 C16_2 119.9(4) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C11_2 121.8(4) . . ?
C15_2 C16_2 H16_2 119.1 . . ?
C11_2 C16_2 H16_2 119.1 . . ?
O11_2 S1_2 O12_2 119.37(17) . . ?
O11_2 S1_2 N7_2 107.72(19) . . ?
O12_2 S1_2 N7_2 106.84(18) . . ?
O11_2 S1_2 C12_2 107.40(16) . . ?
O12_2 S1_2 C12_2 106.68(15) . . ?
N7_2 S1_2 C12_2 108.46(17) . . ?
S1_2 N7_2 H7A_2 112(2) . . ?
S1_2 N7_2 H7B_2 118(3) . . ?
H7A_2 N7_2 H7B_2 120(4) . . ?
N2_2 C20_2 C21_2 113.6(3) . . ?
N2_2 C20_2 H20A_2 108.9 . . ?
C21_2 C20_2 H20A_2 108.9 . . ?
N2_2 C20_2 H20B_2 108.9 . . ?
C21_2 C20_2 H20B_2 108.9 . . ?
H20A_2 C20_2 H20B_2 107.7 . . ?
C26_2 C21_2 C22_2 118.5(4) . . ?
C26_2 C21_2 C20_2 120.7(3) . . ?
C22_2 C21_2 C20_2 120.8(4) . . ?
C23_2 C22_2 C21_2 120.2(4) . . ?
C23_2 C22_2 H22_2 119.9 . . ?
C21_2 C22_2 H22_2 119.9 . . ?
C24_2 C23_2 C22_2 120.0(4) . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C25_2 C24_2 C23_2 120.3(4) . . ?
C25_2 C24_2 H24_2 119.8 . . ?
C23_2 C24_2 H24_2 119.8 . . ?
C24_2 C25_2 C26_2 120.0(4) . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C21_2 120.9(4) . . ?
C25_2 C26_2 H26_2 119.5 . . ?
C21_2 C26_2 H26_2 119.5 . . ?
C36_2 C31_2 C32_2 118.5(3) . . ?
C36_2 C31_2 C3_2 121.2(3) . . ?
C32_2 C31_2 C3_2 120.1(3) . . ?
C33_2 C32_2 C31_2 119.0(4) . . ?
C33_2 C32_2 H32_2 120.5 . . ?
C31_2 C32_2 H32_2 120.5 . . ?
C32_2 C33_2 C34_2 122.7(4) . . ?
C32_2 C33_2 N37_2 118.6(4) . . ?
C34_2 C33_2 N37_2 118.7(4) . . ?
C35_2 C34_2 C33_2 118.3(4) . . ?
C35_2 C34_2 H34_2 120.9 . . ?
C33_2 C34_2 H34_2 120.9 . . ?
C34_2 C35_2 C36_2 120.0(4) . . ?
C34_2 C35_2 H35_2 120.0 . . ?
C36_2 C35_2 H35_2 120.0 . . ?
C35_2 C36_2 C31_2 121.6(4) . . ?
C35_2 C36_2 H36_2 119.2 . . ?
C31_2 C36_2 H36_2 119.2 . . ?
O31_2 N37_2 O32_2 123.6(4) . . ?
O31_2 N37_2 C33_2 118.7(4) . . ?
O32_2 N37_2 C33_2 117.7(4) . . ?
N6_3 C1_3 N2_3 124.5(3) . . ?
N6_3 C1_3 C11_3 115.8(3) . . ?
N2_3 C1_3 C11_3 119.2(3) . . ?
C1_3 N2_3 C3_3 120.4(3) . . ?
C1_3 N2_3 C20_3 123.0(3) . . ?
C3_3 N2_3 C20_3 115.5(3) . . ?
N2_3 C3_3 C4_3 111.2(3) . . ?
N2_3 C3_3 C31_3 111.2(3) . . ?
C4_3 C3_3 C31_3 110.3(3) . . ?
N2_3 C3_3 H3_3 108.0 . . ?
C4_3 C3_3 H3_3 108.0 . . ?
C31_3 C3_3 H3_3 108.0 . . ?
O4_3 C4_3 N5_3 122.6(3) . . ?
O4_3 C4_3 C3_3 121.3(3) . . ?
N5_3 C4_3 C3_3 116.1(3) . . ?
C4_3 N5_3 N6_3 126.9(3) . . ?
C4_3 N5_3 H5_3 116.6 . . ?
N6_3 N5_3 H5_3 116.6 . . ?
C1_3 N6_3 N5_3 114.4(3) . . ?
C16_3 C11_3 C12_3 118.0(3) . . ?
C16_3 C11_3 C1_3 116.9(3) . . ?
C12_3 C11_3 C1_3 125.1(3) . . ?
C13_3 C12_3 C11_3 119.9(3) . . ?
C13_3 C12_3 S1_3 116.9(3) . . ?
C11_3 C12_3 S1_3 123.1(3) . . ?
C14_3 C13_3 C12_3 120.8(4) . . ?
C14_3 C13_3 H13_3 119.6 . . ?
C12_3 C13_3 H13_3 119.6 . . ?
C13_3 C14_3 C15_3 119.8(4) . . ?
C13_3 C14_3 H14_3 120.1 . . ?
C15_3 C14_3 H14_3 120.1 . . ?
C14_3 C15_3 C16_3 119.7(4) . . ?
C14_3 C15_3 H15_3 120.1 . . ?
C16_3 C15_3 H15_3 120.1 . . ?
C11_3 C16_3 C15_3 121.7(4) . . ?
C11_3 C16_3 H16_3 119.1 . . ?
C15_3 C16_3 H16_3 119.1 . . ?
O11_3 S1_3 O12_3 118.97(16) . . ?
O11_3 S1_3 N7_3 107.14(19) . . ?
O12_3 S1_3 N7_3 107.34(17) . . ?
O11_3 S1_3 C12_3 108.33(16) . . ?
O12_3 S1_3 C12_3 106.71(15) . . ?
N7_3 S1_3 C12_3 107.94(17) . . ?
S1_3 N7_3 H7A_3 109(3) . . ?
S1_3 N7_3 H7B_3 109(3) . . ?
H7A_3 N7_3 H7B_3 113(4) . . ?
N2_3 C20_3 C21_3 113.1(3) . . ?
N2_3 C20_3 H20A_3 109.0 . . ?
C21_3 C20_3 H20A_3 109.0 . . ?
N2_3 C20_3 H20B_3 109.0 . . ?
C21_3 C20_3 H20B_3 109.0 . . ?
H20A_3 C20_3 H20B_3 107.8 . . ?
C22_3 C21_3 C26_3 118.1(3) . . ?
C22_3 C21_3 C20_3 121.8(3) . . ?
C26_3 C21_3 C20_3 120.1(3) . . ?
C23_3 C22_3 C21_3 121.1(3) . . ?
C23_3 C22_3 H22_3 119.4 . . ?
C21_3 C22_3 H22_3 119.4 . . ?
C24_3 C23_3 C22_3 120.1(4) . . ?
C24_3 C23_3 H23_3 119.9 . . ?
C22_3 C23_3 H23_3 119.9 . . ?
C25_3 C24_3 C23_3 119.4(4) . . ?
C25_3 C24_3 H24_3 120.3 . . ?
C23_3 C24_3 H24_3 120.3 . . ?
C24_3 C25_3 C26_3 120.6(4) . . ?
C24_3 C25_3 H25_3 119.7 . . ?
C26_3 C25_3 H25_3 119.7 . . ?
C25_3 C26_3 C21_3 120.7(4) . . ?
C25_3 C26_3 H26_3 119.7 . . ?
C21_3 C26_3 H26_3 119.7 . . ?
C32_3 C31_3 C36_3 120.2(4) . . ?
C32_3 C31_3 C3_3 119.5(3) . . ?
C36_3 C31_3 C3_3 120.3(4) . . ?
C31_3 C32_3 C33_3 117.9(4) . . ?
C31_3 C32_3 H32_3 121.0 . . ?
C33_3 C32_3 H32_3 121.0 . . ?
C34_3 C33_3 C32_3 122.6(5) . . ?
C34_3 C33_3 N37_3 118.7(5) . . ?
C32_3 C33_3 N37_3 118.7(5) . . ?
C35_3 C34_3 C33_3 118.6(5) . . ?
C35_3 C34_3 H34_3 120.7 . . ?
C33_3 C34_3 H34_3 120.7 . . ?
C34_3 C35_3 C36_3 120.4(5) . . ?
C34_3 C35_3 H35_3 119.8 . . ?
C36_3 C35_3 H35_3 119.8 . . ?
C35_3 C36_3 C31_3 120.2(5) . . ?
C35_3 C36_3 H36_3 119.9 . . ?
C31_3 C36_3 H36_3 119.9 . . ?
O32_3 N37_3 O31_3 121.5(6) . . ?
O32_3 N37_3 C33_3 119.8(6) . . ?
O31_3 N37_3 C33_3 118.6(5) . . ?
N6_4 C1_4 N2_4 125.4(3) . . ?
N6_4 C1_4 C11_4 116.9(3) . . ?
N2_4 C1_4 C11_4 117.6(3) . . ?
C1_4 N2_4 C20_4 122.5(3) . . ?
C1_4 N2_4 C3_4 119.1(3) . . ?
C20_4 N2_4 C3_4 117.5(3) . . ?
N2_4 C3_4 C4_4 110.4(3) . . ?
N2_4 C3_4 C31_4 111.1(3) . . ?
C4_4 C3_4 C31_4 110.9(3) . . ?
N2_4 C3_4 H3_4 108.1 . . ?
C4_4 C3_4 H3_4 108.1 . . ?
C31_4 C3_4 H3_4 108.1 . . ?
O4_4 C4_4 N5_4 123.3(3) . . ?
O4_4 C4_4 C3_4 120.9(3) . . ?
N5_4 C4_4 C3_4 115.8(3) . . ?
C4_4 N5_4 N6_4 127.0(3) . . ?
C4_4 N5_4 H5_4 116.5 . . ?
N6_4 N5_4 H5_4 116.5 . . ?
C1_4 N6_4 N5_4 114.5(3) . . ?
C16_4 C11_4 C12_4 118.9(3) . . ?
C16_4 C11_4 C1_4 117.9(3) . . ?
C12_4 C11_4 C1_4 123.2(3) . . ?
C13_4 C12_4 C11_4 120.1(4) . . ?
C13_4 C12_4 S1_4 119.0(3) . . ?
C11_4 C12_4 S1_4 120.9(3) . . ?
C14_4 C13_4 C12_4 120.2(4) . . ?
C14_4 C13_4 H13_4 119.9 . . ?
C12_4 C13_4 H13_4 119.9 . . ?
C13_4 C14_4 C15_4 120.5(4) . . ?
C13_4 C14_4 H14_4 119.8 . . ?
C15_4 C14_4 H14_4 119.8 . . ?
C14_4 C15_4 C16_4 119.8(4) . . ?
C14_4 C15_4 H15_4 120.1 . . ?
C16_4 C15_4 H15_4 120.1 . . ?
C15_4 C16_4 C11_4 120.5(4) . . ?
C15_4 C16_4 H16_4 119.8 . . ?
C11_4 C16_4 H16_4 119.8 . . ?
O12_4 S1_4 O11_4 119.79(15) . . ?
O12_4 S1_4 N7_4 107.15(19) . . ?
O11_4 S1_4 N7_4 106.76(18) . . ?
O12_4 S1_4 C12_4 108.05(17) . . ?
O11_4 S1_4 C12_4 106.62(16) . . ?
N7_4 S1_4 C12_4 108.00(17) . . ?
S1_4 N7_4 H7A_4 109(3) . . ?
S1_4 N7_4 H7B_4 112(2) . . ?
H7A_4 N7_4 H7B_4 116(4) . . ?
N2_4 C20_4 C21_4 112.5(3) . . ?
N2_4 C20_4 H20A_4 109.1 . . ?
C21_4 C20_4 H20A_4 109.1 . . ?
N2_4 C20_4 H20B_4 109.1 . . ?
C21_4 C20_4 H20B_4 109.1 . . ?
H20A_4 C20_4 H20B_4 107.8 . . ?
C22_4 C21_4 C26_4 119.3(3) . . ?
C22_4 C21_4 C20_4 119.0(3) . . ?
C26_4 C21_4 C20_4 121.7(3) . . ?
C21_4 C22_4 C23_4 120.9(4) . . ?
C21_4 C22_4 H22_4 119.6 . . ?
C23_4 C22_4 H22_4 119.6 . . ?
C24_4 C23_4 C22_4 120.0(4) . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C23_4 C24_4 C25_4 119.3(4) . . ?
C23_4 C24_4 H24_4 120.4 . . ?
C25_4 C24_4 H24_4 120.4 . . ?
C26_4 C25_4 C24_4 120.5(4) . . ?
C26_4 C25_4 H25_4 119.8 . . ?
C24_4 C25_4 H25_4 119.8 . . ?
C25_4 C26_4 C21_4 120.0(3) . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C21_4 C26_4 H26_4 120.0 . . ?
C36_4 C31_4 C32_4 119.2(3) . . ?
C36_4 C31_4 C3_4 121.7(3) . . ?
C32_4 C31_4 C3_4 118.9(3) . . ?
C33_4 C32_4 C31_4 118.4(3) . . ?
C33_4 C32_4 H32_4 120.8 . . ?
C31_4 C32_4 H32_4 120.8 . . ?
C34_4 C33_4 C32_4 122.9(3) . . ?
C34_4 C33_4 N37_4 119.5(4) . . ?
C32_4 C33_4 N37_4 117.6(3) . . ?
C35_4 C34_4 C33_4 118.0(4) . . ?
C35_4 C34_4 H34_4 121.0 . . ?
C33_4 C34_4 H34_4 121.0 . . ?
C34_4 C35_4 C36_4 120.2(3) . . ?
C34_4 C35_4 H35_4 119.9 . . ?
C36_4 C35_4 H35_4 119.9 . . ?
C31_4 C36_4 C35_4 121.2(3) . . ?
C31_4 C36_4 H36_4 119.4 . . ?
C35_4 C36_4 H36_4 119.4 . . ?
O31_4 N37_4 O32_4 122.9(4) . . ?
O31_4 N37_4 C33_4 119.4(4) . . ?
O32_4 N37_4 C33_4 117.7(4) . . ?

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
N6_1 C1_1 N2_1 C3_1 17.2(5) . . . . ?
C11_1 C1_1 N2_1 C3_1 -157.0(3) . . . . ?
N6_1 C1_1 N2_1 C20_1 -149.6(3) . . . . ?
C11_1 C1_1 N2_1 C20_1 36.3(5) . . . . ?
C1_1 N2_1 C3_1 C31_1 91.9(4) . . . . ?
C20_1 N2_1 C3_1 C31_1 -100.5(3) . . . . ?
C1_1 N2_1 C3_1 C4_1 -33.8(4) . . . . ?
C20_1 N2_1 C3_1 C4_1 133.8(3) . . . . ?
N2_1 C3_1 C4_1 O4_1 -154.0(3) . . . . ?
C31_1 C3_1 C4_1 O4_1 80.1(4) . . . . ?
N2_1 C3_1 C4_1 N5_1 26.9(4) . . . . ?
C31_1 C3_1 C4_1 N5_1 -98.9(4) . . . . ?
O4_1 C4_1 N5_1 N6_1 176.9(3) . . . . ?
C3_1 C4_1 N5_1 N6_1 -4.1(5) . . . . ?
N2_1 C1_1 N6_1 N5_1 8.2(5) . . . . ?
C11_1 C1_1 N6_1 N5_1 -177.6(3) . . . . ?
C4_1 N5_1 N6_1 C1_1 -15.0(5) . . . . ?
N6_1 C1_1 C11_1 C12_1 60.5(4) . . . . ?
N2_1 C1_1 C11_1 C12_1 -124.9(4) . . . . ?
N6_1 C1_1 C11_1 C16_1 -118.0(4) . . . . ?
N2_1 C1_1 C11_1 C16_1 56.6(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 0.7(5) . . . . ?
C1_1 C11_1 C12_1 C13_1 -177.8(3) . . . . ?
C16_1 C11_1 C12_1 S1_1 -176.9(3) . . . . ?
C1_1 C11_1 C12_1 S1_1 4.5(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.1(5) . . . . ?
S1_1 C12_1 C13_1 C14_1 176.6(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.5(6) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.5(6) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.9(6) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.3(5) . . . . ?
C1_1 C11_1 C16_1 C15_1 178.9(3) . . . . ?
C13_1 C12_1 S1_1 O11_1 -7.9(3) . . . . ?
C11_1 C12_1 S1_1 O11_1 169.8(3) . . . . ?
C13_1 C12_1 S1_1 O12_1 -136.8(3) . . . . ?
C11_1 C12_1 S1_1 O12_1 40.9(3) . . . . ?
C13_1 C12_1 S1_1 N7_1 108.2(3) . . . . ?
C11_1 C12_1 S1_1 N7_1 -74.1(3) . . . . ?
C1_1 N2_1 C20_1 C21_1 -139.9(3) . . . . ?
C3_1 N2_1 C20_1 C21_1 53.2(4) . . . . ?
N2_1 C20_1 C21_1 C22_1 79.0(4) . . . . ?
N2_1 C20_1 C21_1 C26_1 -103.7(4) . . . . ?
C26_1 C21_1 C22_1 C23_1 1.6(5) . . . . ?
C20_1 C21_1 C22_1 C23_1 179.0(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.3(6) . . . . ?
C22_1 C23_1 C24_1 C25_1 -1.9(6) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.5(6) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.5(6) . . . . ?
C22_1 C21_1 C26_1 C25_1 -2.0(5) . . . . ?
C20_1 C21_1 C26_1 C25_1 -179.4(3) . . . . ?
N2_1 C3_1 C31_1 C32_1 -62.6(4) . . . . ?
C4_1 C3_1 C31_1 C32_1 62.1(4) . . . . ?
N2_1 C3_1 C31_1 C36_1 114.4(4) . . . . ?
C4_1 C3_1 C31_1 C36_1 -120.9(4) . . . . ?
C36_1 C31_1 C32_1 C33_1 -0.7(6) . . . . ?
C3_1 C31_1 C32_1 C33_1 176.4(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.1(6) . . . . ?
C31_1 C32_1 C33_1 N37_1 -178.8(4) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.3(7) . . . . ?
N37_1 C33_1 C34_1 C35_1 179.3(4) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.2(7) . . . . ?
C34_1 C35_1 C36_1 C31_1 -0.4(7) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.8(6) . . . . ?
C3_1 C31_1 C36_1 C35_1 -176.2(4) . . . . ?
C32_1 C33_1 N37_1 O32_1 -179.7(4) . . . . ?
C34_1 C33_1 N37_1 O32_1 1.3(7) . . . . ?
C32_1 C33_1 N37_1 O31_1 4.3(7) . . . . ?
C34_1 C33_1 N37_1 O31_1 -174.7(5) . . . . ?
N6_2 C1_2 N2_2 C3_2 17.2(5) . . . . ?
C11_2 C1_2 N2_2 C3_2 -157.1(3) . . . . ?
N6_2 C1_2 N2_2 C20_2 -152.5(3) . . . . ?
C11_2 C1_2 N2_2 C20_2 33.2(5) . . . . ?
C1_2 N2_2 C3_2 C4_2 -33.0(4) . . . . ?
C20_2 N2_2 C3_2 C4_2 137.4(3) . . . . ?
C1_2 N2_2 C3_2 C31_2 93.2(4) . . . . ?
C20_2 N2_2 C3_2 C31_2 -96.4(3) . . . . ?
N2_2 C3_2 C4_2 O4_2 -154.2(3) . . . . ?
C31_2 C3_2 C4_2 O4_2 80.3(4) . . . . ?
N2_2 C3_2 C4_2 N5_2 26.4(4) . . . . ?
C31_2 C3_2 C4_2 N5_2 -99.1(4) . . . . ?
O4_2 C4_2 N5_2 N6_2 176.1(3) . . . . ?
C3_2 C4_2 N5_2 N6_2 -4.5(5) . . . . ?
N2_2 C1_2 N6_2 N5_2 7.2(5) . . . . ?
C11_2 C1_2 N6_2 N5_2 -178.4(3) . . . . ?
C4_2 N5_2 N6_2 C1_2 -13.8(5) . . . . ?
N6_2 C1_2 C11_2 C16_2 -114.2(4) . . . . ?
N2_2 C1_2 C11_2 C16_2 60.6(4) . . . . ?
N6_2 C1_2 C11_2 C12_2 64.5(5) . . . . ?
N2_2 C1_2 C11_2 C12_2 -120.7(4) . . . . ?
C16_2 C11_2 C12_2 C13_2 0.3(5) . . . . ?
C1_2 C11_2 C12_2 C13_2 -178.4(3) . . . . ?
C16_2 C11_2 C12_2 S1_2 -177.7(3) . . . . ?
C1_2 C11_2 C12_2 S1_2 3.6(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 -1.2(5) . . . . ?
S1_2 C12_2 C13_2 C14_2 176.9(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.3(6) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.5(6) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.4(6) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.5(5) . . . . ?
C1_2 C11_2 C16_2 C15_2 179.2(3) . . . . ?
C13_2 C12_2 S1_2 O11_2 -7.0(3) . . . . ?
C11_2 C12_2 S1_2 O11_2 171.1(3) . . . . ?
C13_2 C12_2 S1_2 O12_2 -136.1(3) . . . . ?
C11_2 C12_2 S1_2 O12_2 42.1(3) . . . . ?
C13_2 C12_2 S1_2 N7_2 109.2(3) . . . . ?
C11_2 C12_2 S1_2 N7_2 -72.7(3) . . . . ?
C1_2 N2_2 C20_2 C21_2 -135.9(3) . . . . ?
C3_2 N2_2 C20_2 C21_2 54.2(4) . . . . ?
N2_2 C20_2 C21_2 C26_2 81.5(4) . . . . ?
N2_2 C20_2 C21_2 C22_2 -101.5(4) . . . . ?
C26_2 C21_2 C22_2 C23_2 -1.6(5) . . . . ?
C20_2 C21_2 C22_2 C23_2 -178.7(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 1.0(6) . . . . ?
C22_2 C23_2 C24_2 C25_2 -0.5(6) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.6(6) . . . . ?
C24_2 C25_2 C26_2 C21_2 -1.3(6) . . . . ?
C22_2 C21_2 C26_2 C25_2 1.7(5) . . . . ?
C20_2 C21_2 C26_2 C25_2 178.8(3) . . . . ?
N2_2 C3_2 C31_2 C36_2 119.0(4) . . . . ?
C4_2 C3_2 C31_2 C36_2 -116.3(4) . . . . ?
N2_2 C3_2 C31_2 C32_2 -56.4(4) . . . . ?
C4_2 C3_2 C31_2 C32_2 68.4(4) . . . . ?
C36_2 C31_2 C32_2 C33_2 -1.8(5) . . . . ?
C3_2 C31_2 C32_2 C33_2 173.6(3) . . . . ?
C31_2 C32_2 C33_2 C34_2 1.0(6) . . . . ?
C31_2 C32_2 C33_2 N37_2 -174.8(3) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.2(6) . . . . ?
N37_2 C33_2 C34_2 C35_2 175.9(4) . . . . ?
C33_2 C34_2 C35_2 C36_2 -0.5(6) . . . . ?
C34_2 C35_2 C36_2 C31_2 -0.4(6) . . . . ?
C32_2 C31_2 C36_2 C35_2 1.6(6) . . . . ?
C3_2 C31_2 C36_2 C35_2 -173.8(3) . . . . ?
C32_2 C33_2 N37_2 O31_2 -0.9(6) . . . . ?
C34_2 C33_2 N37_2 O31_2 -176.9(4) . . . . ?
C32_2 C33_2 N37_2 O32_2 177.4(4) . . . . ?
C34_2 C33_2 N37_2 O32_2 1.5(6) . . . . ?
N6_3 C1_3 N2_3 C3_3 -12.6(5) . . . . ?
C11_3 C1_3 N2_3 C3_3 159.1(3) . . . . ?
N6_3 C1_3 N2_3 C20_3 154.6(3) . . . . ?
C11_3 C1_3 N2_3 C20_3 -33.7(5) . . . . ?
C1_3 N2_3 C3_3 C4_3 27.7(4) . . . . ?
C20_3 N2_3 C3_3 C4_3 -140.4(3) . . . . ?
C1_3 N2_3 C3_3 C31_3 -95.6(4) . . . . ?
C20_3 N2_3 C3_3 C31_3 96.2(3) . . . . ?
N2_3 C3_3 C4_3 O4_3 157.4(3) . . . . ?
C31_3 C3_3 C4_3 O4_3 -78.8(4) . . . . ?
N2_3 C3_3 C4_3 N5_3 -23.2(4) . . . . ?
C31_3 C3_3 C4_3 N5_3 100.6(3) . . . . ?
O4_3 C4_3 N5_3 N6_3 -175.9(3) . . . . ?
C3_3 C4_3 N5_3 N6_3 4.7(5) . . . . ?
N2_3 C1_3 N6_3 N5_3 -8.1(5) . . . . ?
C11_3 C1_3 N6_3 N5_3 180.0(3) . . . . ?
C4_3 N5_3 N6_3 C1_3 12.1(5) . . . . ?
N6_3 C1_3 C11_3 C16_3 118.5(3) . . . . ?
N2_3 C1_3 C11_3 C16_3 -53.8(4) . . . . ?
N6_3 C1_3 C11_3 C12_3 -57.4(5) . . . . ?
N2_3 C1_3 C11_3 C12_3 130.3(4) . . . . ?
C16_3 C11_3 C12_3 C13_3 -0.3(5) . . . . ?
C1_3 C11_3 C12_3 C13_3 175.5(3) . . . . ?
C16_3 C11_3 C12_3 S1_3 177.7(3) . . . . ?
C1_3 C11_3 C12_3 S1_3 -6.4(5) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.5(5) . . . . ?
S1_3 C12_3 C13_3 C14_3 -177.7(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.3(6) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.1(6) . . . . ?
C12_3 C11_3 C16_3 C15_3 0.0(5) . . . . ?
C1_3 C11_3 C16_3 C15_3 -176.2(3) . . . . ?
C14_3 C15_3 C16_3 C11_3 0.2(6) . . . . ?
C13_3 C12_3 S1_3 O11_3 6.2(3) . . . . ?
C11_3 C12_3 S1_3 O11_3 -172.0(3) . . . . ?
C13_3 C12_3 S1_3 O12_3 135.4(3) . . . . ?
C11_3 C12_3 S1_3 O12_3 -42.8(3) . . . . ?
C13_3 C12_3 S1_3 N7_3 -109.5(3) . . . . ?
C11_3 C12_3 S1_3 N7_3 72.3(3) . . . . ?
C1_3 N2_3 C20_3 C21_3 141.2(3) . . . . ?
C3_3 N2_3 C20_3 C21_3 -51.0(4) . . . . ?
N2_3 C20_3 C21_3 C22_3 -80.1(4) . . . . ?
N2_3 C20_3 C21_3 C26_3 102.7(4) . . . . ?
C26_3 C21_3 C22_3 C23_3 0.0(5) . . . . ?
C20_3 C21_3 C22_3 C23_3 -177.3(3) . . . . ?
C21_3 C22_3 C23_3 C24_3 -1.3(5) . . . . ?
C22_3 C23_3 C24_3 C25_3 1.8(6) . . . . ?
C23_3 C24_3 C25_3 C26_3 -1.0(6) . . . . ?
C24_3 C25_3 C26_3 C21_3 -0.3(6) . . . . ?
C22_3 C21_3 C26_3 C25_3 0.7(5) . . . . ?
C20_3 C21_3 C26_3 C25_3 178.1(3) . . . . ?
N2_3 C3_3 C31_3 C32_3 52.3(4) . . . . ?
C4_3 C3_3 C31_3 C32_3 -71.5(4) . . . . ?
N2_3 C3_3 C31_3 C36_3 -125.4(4) . . . . ?
C4_3 C3_3 C31_3 C36_3 110.7(4) . . . . ?
C36_3 C31_3 C32_3 C33_3 0.5(6) . . . . ?
C3_3 C31_3 C32_3 C33_3 -177.3(3) . . . . ?
C31_3 C32_3 C33_3 C34_3 -1.3(6) . . . . ?
C31_3 C32_3 C33_3 N37_3 178.1(4) . . . . ?
C32_3 C33_3 C34_3 C35_3 1.7(7) . . . . ?
N37_3 C33_3 C34_3 C35_3 -177.8(4) . . . . ?
C33_3 C34_3 C35_3 C36_3 -1.2(8) . . . . ?
C34_3 C35_3 C36_3 C31_3 0.4(7) . . . . ?
C32_3 C31_3 C36_3 C35_3 -0.1(6) . . . . ?
C3_3 C31_3 C36_3 C35_3 177.7(4) . . . . ?
C34_3 C33_3 N37_3 O32_3 -9.5(6) . . . . ?
C32_3 C33_3 N37_3 O32_3 171.0(4) . . . . ?
C34_3 C33_3 N37_3 O31_3 167.2(5) . . . . ?
C32_3 C33_3 N37_3 O31_3 -12.3(6) . . . . ?
N6_4 C1_4 N2_4 C20_4 152.6(3) . . . . ?
C11_4 C1_4 N2_4 C20_4 -30.8(5) . . . . ?
N6_4 C1_4 N2_4 C3_4 -16.3(5) . . . . ?
C11_4 C1_4 N2_4 C3_4 160.3(3) . . . . ?
C1_4 N2_4 C3_4 C4_4 30.8(4) . . . . ?
C20_4 N2_4 C3_4 C4_4 -138.7(3) . . . . ?
C1_4 N2_4 C3_4 C31_4 -92.6(3) . . . . ?
C20_4 N2_4 C3_4 C31_4 97.9(3) . . . . ?
N2_4 C3_4 C4_4 O4_4 156.0(3) . . . . ?
C31_4 C3_4 C4_4 O4_4 -80.4(4) . . . . ?
N2_4 C3_4 C4_4 N5_4 -24.9(4) . . . . ?
C31_4 C3_4 C4_4 N5_4 98.6(3) . . . . ?
O4_4 C4_4 N5_4 N6_4 -175.8(3) . . . . ?
C3_4 C4_4 N5_4 N6_4 5.2(5) . . . . ?
N2_4 C1_4 N6_4 N5_4 -6.0(5) . . . . ?
C11_4 C1_4 N6_4 N5_4 177.4(3) . . . . ?
C4_4 N5_4 N6_4 C1_4 11.8(5) . . . . ?
N6_4 C1_4 C11_4 C16_4 108.3(4) . . . . ?
N2_4 C1_4 C11_4 C16_4 -68.6(4) . . . . ?
N6_4 C1_4 C11_4 C12_4 -72.7(4) . . . . ?
N2_4 C1_4 C11_4 C12_4 110.4(4) . . . . ?
C16_4 C11_4 C12_4 C13_4 0.6(5) . . . . ?
C1_4 C11_4 C12_4 C13_4 -178.4(3) . . . . ?
C16_4 C11_4 C12_4 S1_4 178.2(3) . . . . ?
C1_4 C11_4 C12_4 S1_4 -0.9(5) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.6(5) . . . . ?
S1_4 C12_4 C13_4 C14_4 -178.3(3) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.3(6) . . . . ?
C13_4 C14_4 C15_4 C16_4 0.1(6) . . . . ?
C14_4 C15_4 C16_4 C11_4 -0.1(6) . . . . ?
C12_4 C11_4 C16_4 C15_4 -0.2(5) . . . . ?
C1_4 C11_4 C16_4 C15_4 178.9(3) . . . . ?
C13_4 C12_4 S1_4 O12_4 6.8(3) . . . . ?
C11_4 C12_4 S1_4 O12_4 -170.8(3) . . . . ?
C13_4 C12_4 S1_4 O11_4 136.8(3) . . . . ?
C11_4 C12_4 S1_4 O11_4 -40.8(3) . . . . ?
C13_4 C12_4 S1_4 N7_4 -108.8(3) . . . . ?
C11_4 C12_4 S1_4 N7_4 73.6(3) . . . . ?
C1_4 N2_4 C20_4 C21_4 145.8(3) . . . . ?
C3_4 N2_4 C20_4 C21_4 -45.1(4) . . . . ?
N2_4 C20_4 C21_4 C22_4 116.0(4) . . . . ?
N2_4 C20_4 C21_4 C26_4 -64.3(4) . . . . ?
C26_4 C21_4 C22_4 C23_4 1.3(6) . . . . ?
C20_4 C21_4 C22_4 C23_4 -179.0(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 -0.1(6) . . . . ?
C22_4 C23_4 C24_4 C25_4 -0.9(6) . . . . ?
C23_4 C24_4 C25_4 C26_4 0.6(6) . . . . ?
C24_4 C25_4 C26_4 C21_4 0.6(6) . . . . ?
C22_4 C21_4 C26_4 C25_4 -1.5(5) . . . . ?
C20_4 C21_4 C26_4 C25_4 178.7(3) . . . . ?
N2_4 C3_4 C31_4 C36_4 -116.6(3) . . . . ?
C4_4 C3_4 C31_4 C36_4 120.2(3) . . . . ?
N2_4 C3_4 C31_4 C32_4 58.5(4) . . . . ?
C4_4 C3_4 C31_4 C32_4 -64.7(4) . . . . ?
C36_4 C31_4 C32_4 C33_4 2.8(5) . . . . ?
C3_4 C31_4 C32_4 C33_4 -172.5(3) . . . . ?
C31_4 C32_4 C33_4 C34_4 -1.1(6) . . . . ?
C31_4 C32_4 C33_4 N37_4 176.0(3) . . . . ?
C32_4 C33_4 C34_4 C35_4 -1.5(6) . . . . ?
N37_4 C33_4 C34_4 C35_4 -178.6(3) . . . . ?
C33_4 C34_4 C35_4 C36_4 2.5(5) . . . . ?
C32_4 C31_4 C36_4 C35_4 -1.9(5) . . . . ?
C3_4 C31_4 C36_4 C35_4 173.2(3) . . . . ?
C34_4 C35_4 C36_4 C31_4 -0.8(6) . . . . ?
C34_4 C33_4 N37_4 O31_4 -168.5(5) . . . . ?
C32_4 C33_4 N37_4 O31_4 14.3(6) . . . . ?
C34_4 C33_4 N37_4 O32_4 11.5(6) . . . . ?
C32_4 C33_4 N37_4 O32_4 -165.7(4) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_sba153
_database_code_depnum_ccdc_archive 'CCDC 1836445'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H11 N3 O2 S'
_chemical_formula_weight         237.28

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   19.8951(11)
_cell_length_b                   6.7525(4)
_cell_length_c                   8.0436(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1080.59(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1594
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      24.90

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6871
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         25.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1122
_reflns_number_gt                919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0439P)²+0.6305P] 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         1122
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.38482(4) 0.750000 0.40095(9) 0.0284(2) Uani 1 2 d S T P . .
O11 O 0.35063(7) 0.5697(2) 0.35737(18) 0.0375(4) Uani 1 1 d . . . . .
N2 N 0.46032(12) 0.750000 0.3234(3) 0.0296(6) Uani 1 2 d S T P . .
C3 C 0.50458(14) 0.750000 0.4437(3) 0.0242(6) Uani 1 2 d S T P . .
N4 N 0.57053(12) 0.750000 0.4152(3) 0.0274(6) Uani 1 2 d S T P . .
H4 H 0.5969(15) 0.750000 0.492(4) 0.024(8) Uiso 1 2 d S . P . .
N5 N 0.59338(12) 0.750000 0.2525(3) 0.0331(6) Uani 1 2 d S T P . .
C6 C 0.65742(15) 0.750000 0.2309(4) 0.0324(7) Uani 1 2 d S T P . .
C7 C 0.71043(16) 0.750000 0.3624(4) 0.0409(8) Uani 1 2 d S T P . .
H7A H 0.723206 0.886743 0.388241 0.061 Uiso 0.5 1 calc R U P . .
H7B H 0.749896 0.677375 0.322409 0.061 Uiso 0.5 1 calc R U P . .
H7C H 0.692975 0.685881 0.462807 0.061 Uiso 0.5 1 calc R U P . .
C8 C 0.68036(18) 0.750000 0.0541(4) 0.0513(10) Uani 1 2 d S T P . .
H8A H 0.719773 0.664010 0.042731 0.077 Uiso 0.5 1 calc R U P . .
H8B H 0.692244 0.885171 0.020878 0.077 Uiso 0.5 1 calc R U P . .
H8C H 0.644112 0.700819 -0.017333 0.077 Uiso 0.5 1 calc R U P . .
C11 C 0.40862(15) 0.750000 0.6131(4) 0.0275(7) Uani 1 2 d S T P . .
C12 C 0.47856(14) 0.750000 0.6168(3) 0.0255(6) Uani 1 2 d S T P . .
C13 C 0.51154(16) 0.750000 0.7676(4) 0.0319(7) Uani 1 2 d S T P . .
H13 H 0.559259 0.750000 0.772045 0.038 Uiso 1 2 calc R U P . .
C14 C 0.47405(17) 0.750000 0.9122(4) 0.0374(8) Uani 1 2 d S T P . .
H14 H 0.496175 0.750000 1.016823 0.045 Uiso 1 2 calc R U P . .
C15 C 0.40424(17) 0.750000 0.9058(4) 0.0390(8) Uani 1 2 d S T P . .
H15 H 0.379312 0.750000 1.006567 0.047 Uiso 1 2 calc R U P . .
C16 C 0.37026(16) 0.750000 0.7552(4) 0.0344(7) Uani 1 2 d S T P . .
H16 H 0.322550 0.750000 0.750493 0.041 Uiso 1 2 calc R U P . .


_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 O11 1.4379(15) 7_575 ?
S1 O11 1.4379(16) . ?
S1 N2 1.626(2) . ?
S1 C11 1.771(3) . ?
N2 C3 1.309(4) . ?
C3 N4 1.332(4) . ?
C3 C12 1.485(4) . ?
N4 N5 1.385(3) . ?
N4 H4 0.81(3) . ?
N5 C6 1.286(4) . ?
C6 C8 1.494(4) . ?
C6 C7 1.494(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7A 0.9800(15) 7_575 ?
C7 H7B 0.980(19) 7_575 ?
C7 H7C 0.980(18) 7_575 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.98(2) 7_575 ?
C8 H8B 0.980(8) 7_575 ?
C8 H8C 0.980(17) 7_575 ?
C11 C16 1.374(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
O11 S1 O11 115.69(13) 7_575 . ?
O11 S1 N2 110.08(8) 7_575 . ?
O11 S1 N2 110.08(8) . . ?
O11 S1 C11 111.19(8) 7_575 . ?
O11 S1 C11 111.19(8) . . ?
N2 S1 C11 97.05(13) . . ?
C3 N2 S1 109.7(2) . . ?
N2 C3 N4 122.4(3) . . ?
N2 C3 C12 117.3(2) . . ?
N4 C3 C12 120.3(2) . . ?
C3 N4 N5 119.1(3) . . ?
C3 N4 H4 121(2) . . ?
N5 N4 H4 120(2) . . ?
C6 N5 N4 116.9(3) . . ?
N5 C6 C8 115.6(3) . . ?
N5 C6 C7 127.1(3) . . ?
C8 C6 C7 117.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.47(3) . 7_575 ?
H7A C7 H7A 140.8 . 7_575 ?
H7B C7 H7A 52.4 . 7_575 ?
H7C C7 H7A 60.1 . 7_575 ?
C6 C7 H7B 109.5(4) . 7_575 ?
H7A C7 H7B 52.4 . 7_575 ?
H7B C7 H7B 60.1 . 7_575 ?
H7C C7 H7B 140.9 . 7_575 ?
H7A C7 H7B 109.5 7_575 7_575 ?
C6 C7 H7C 109.5(4) . 7_575 ?
H7A C7 H7C 60.1 . 7_575 ?
H7B C7 H7C 140.8 . 7_575 ?
H7C C7 H7C 52.4 . 7_575 ?
H7A C7 H7C 109.5 7_575 7_575 ?
H7B C7 H7C 109.5 7_575 7_575 ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5(5) . 7_575 ?
H8A C8 H8A 72.7 . 7_575 ?
H8B C8 H8A 39.6 . 7_575 ?
H8C C8 H8A 137.3 . 7_575 ?
C6 C8 H8B 109.47(16) . 7_575 ?
H8A C8 H8B 39.6 . 7_575 ?
H8B C8 H8B 137.3 . 7_575 ?
H8C C8 H8B 72.7 . 7_575 ?
H8A C8 H8B 109.5 7_575 7_575 ?
C6 C8 H8C 109.5(4) . 7_575 ?
H8A C8 H8C 137.3 . 7_575 ?
H8B C8 H8C 72.7 . 7_575 ?
H8C C8 H8C 39.6 . 7_575 ?
H8A C8 H8C 109.5 7_575 7_575 ?
H8B C8 H8C 109.5 7_575 7_575 ?
C16 C11 C12 122.5(3) . . ?
C16 C11 S1 130.8(2) . . ?
C12 C11 S1 106.7(2) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 C3 131.2(3) . . ?
C11 C12 C3 109.2(2) . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C11 C16 C15 117.1(3) . . ?
C11 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?

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
O11 S1 N2 C3 115.66(8) 7_575 . . . ?
O11 S1 N2 C3 -115.66(8) . . . . ?
C11 S1 N2 C3 0.000(0) . . . . ?
S1 N2 C3 N4 180.000(0) . . . . ?
S1 N2 C3 C12 0.000(0) . . . . ?
N2 C3 N4 N5 0.000(0) . . . . ?
C12 C3 N4 N5 180.000(0) . . . . ?
C3 N4 N5 C6 180.000(0) . . . . ?
N4 N5 C6 C8 180.000(0) . . . . ?
N4 N5 C6 C7 0.000(0) . . . . ?
O11 S1 C11 C16 65.23(8) 7_575 . . . ?
O11 S1 C11 C16 -65.23(8) . . . . ?
N2 S1 C11 C16 180.000(0) . . . . ?
O11 S1 C11 C12 -114.77(8) 7_575 . . . ?
O11 S1 C11 C12 114.77(8) . . . . ?
N2 S1 C11 C12 0.000(0) . . . . ?
C16 C11 C12 C13 0.000(1) . . . . ?
S1 C11 C12 C13 180.000(0) . . . . ?
C16 C11 C12 C3 180.000(0) . . . . ?
S1 C11 C12 C3 0.000(0) . . . . ?
N2 C3 C12 C13 180.000(1) . . . . ?
N4 C3 C12 C13 0.000(1) . . . . ?
N2 C3 C12 C11 0.000(0) . . . . ?
N4 C3 C12 C11 180.000(0) . . . . ?
C11 C12 C13 C14 0.000(1) . . . . ?
C3 C12 C13 C14 180.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C12 C11 C16 C15 0.000(1) . . . . ?
S1 C11 C16 C15 180.000(1) . . . . ?
C14 C15 C16 C11 0.000(1) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.056

