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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1430947'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_method           MoPro12
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C30 H30 N6 O10 S2'
_chemical_formula_weight         698.698
_chemical_absolute_configuration ?

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P_-1
_symmetry_space_group_name_Hall  -P_1

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 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0061 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
S S 0.1246 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.3300(6)
_cell_length_b                   12.7040(7)
_cell_length_c                   12.7980(6)
_cell_angle_alpha                102.776(2)
_cell_angle_beta                 99.919(2)
_cell_angle_gamma                108.779(2)
_cell_volume                     1495.87(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      6.534
_cell_measurement_theta_max      117.7
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_process_details   ?
_exptl_absorpt_coefficient_mu    0.25
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43123
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.03479
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         58.95
_reflns_number_total             43123
_reflns_number_gt                25088
_reflns_threshold_expression     >3.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    ?
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         25088
_refine_ls_number_parameters     527
_refine_ls_number_restraints     2
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0226
## R_factor_all computed for  I/sigmaI >   3.00
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.567
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        58.95
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.076
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1L 0.749439(6) 0.281177(5) -0.020584(5) 0.009796(4) Uani 1 d . . . .
S S1R 0.775140(6) -0.010100(5) 0.312534(4) 0.008493(3) Uani 1 d . . . .
O O1L 0.89726(2) 0.347111(18) 0.031052(16) 0.014723(12) Uani 1 d . . . .
O O1R 0.66805(2) -0.007003(16) 0.226809(15) 0.012339(11) Uani 1 d . . . .
O O2L 0.70824(2) 0.163344(16) -0.087994(17) 0.015209(14) Uani 1 d . . . .
O O2R 0.82361(2) -0.104807(16) 0.290596(16) 0.013041(12) Uani 1 d . . . .
O O3L 0.64793(2) 0.573449(15) 0.120231(15) 0.011848(12) Uani 1 d . . . .
O O3R 0.76396(2) 0.303486(16) 0.502294(16) 0.013443(13) Uani 1 d . . . .
O O4L 0.78408(2) 0.548012(15) -0.169194(14) 0.011090(11) Uani 1 d . . . .
O O4R 1.00928(2) 0.303169(16) 0.274840(17) 0.014107(13) Uani 1 d . . . .
O O5A 0.34813(3) 0.36320(2) 0.47531(2) 0.025044(18) Uani 1 d . . . .
O O5B 0.63397(3) 0.43753(2) 0.606782(18) 0.020762(16) Uani 1 d . . . .
N N1L 0.68956(2) 0.352810(16) -0.095237(16) 0.009286(11) Uani 1 d . . . .
N N1R 0.91165(2) 0.112057(16) 0.348598(16) 0.008823(11) Uani 1 d . . . .
N N2L 0.75255(2) 0.664482(17) -0.018120(17) 0.010903(13) Uani 1 d . . . .
N N2R 0.90064(2) 0.402919(17) 0.376890(17) 0.010877(12) Uani 1 d . . . .
N N3L 0.84826(2) 0.776977(18) -0.129302(18) 0.012786(14) Uani 1 d . . . .
N N3R 0.99875(2) 0.504937(17) 0.259096(17) 0.011118(12) Uani 1 d . . . .
C C1L 0.70261(2) 0.466190(19) -0.031253(18) 0.009257(13) Uani 1 d . . . .
C C1R 0.87685(2) 0.212639(18) 0.386281(18) 0.008842(12) Uani 1 d . . . .
C C2L 0.65594(2) 0.480031(19) 0.066781(18) 0.009364(13) Uani 1 d . . . .
C C2R 0.79434(2) 0.215743(19) 0.462439(18) 0.009406(13) Uani 1 d . . . .
C C3L 0.55081(3) 0.38687(2) 0.20035(2) 0.011839(14) Uani 1 d . . . .
C C3R 0.69411(3) 0.11930(2) 0.59704(2) 0.012145(14) Uani 1 d . . . .
C C4L 0.51969(3) 0.29832(2) 0.25055(2) 0.014167(16) Uani 1 d . . . .
C C4R 0.63851(3) 0.02119(2) 0.63123(2) 0.013946(16) Uani 1 d . . . .
C C5L 0.55604(3) 0.20200(2) 0.21584(2) 0.015215(17) Uani 1 d . . . .
C C5R 0.62249(3) -0.08859(2) 0.56669(2) 0.013881(15) Uani 1 d . . . .
C C6L 0.62417(3) 0.19414(2) 0.13117(2) 0.014042(16) Uani 1 d . . . .
C C6R 0.66344(3) -0.10056(2) 0.46776(2) 0.011544(14) Uani 1 d . . . .
C C7L 0.61889(2) 0.38071(2) 0.114928(18) 0.009717(13) Uani 1 d . . . .
C C7R 0.73648(2) 0.109708(19) 0.498490(18) 0.009527(13) Uani 1 d . . . .
C C8L 0.65582(2) 0.28366(2) 0.082233(19) 0.010653(14) Uani 1 d . . . .
C C8R 0.71969(2) -0.001636(19) 0.435274(18) 0.009366(12) Uani 1 d . . . .
C C9L 0.55350(3) 0.28589(2) -0.18053(2) 0.013675(15) Uani 1 d . . . .
C C9R 1.04318(3) 0.11347(2) 0.41710(2) 0.012887(14) Uani 1 d . . . .
C C10L 0.74992(2) 0.558273(19) -0.079356(18) 0.009020(12) Uani 1 d . . . .
C C10R 0.93469(2) 0.306268(19) 0.340958(18) 0.009370(13) Uani 1 d . . . .
C C11L 0.78473(2) 0.764287(19) -0.046966(19) 0.010185(13) Uani 1 d . . . .
C C11R 0.92443(2) 0.495452(19) 0.335375(18) 0.009368(13) Uani 1 d . . . .
C C12L 0.75350(3) 0.85773(2) 0.00907(2) 0.013549(16) Uani 1 d . . . .
C C12R 0.86891(3) 0.58082(2) 0.36911(2) 0.011737(14) Uani 1 d . . . .
C C13L 0.78392(3) 0.95679(2) -0.02426(2) 0.017339(19) Uani 1 d . . . .
C C13R 0.89013(3) 0.67024(2) 0.32168(2) 0.013487(15) Uani 1 d . . . .
C C14L 0.84777(3) 0.96596(2) -0.11206(3) 0.01846(2) Uani 1 d . . . .
C C14R 0.96934(3) 0.67787(2) 0.24286(2) 0.014344(16) Uani 1 d . . . .
C C15L 0.88057(3) 0.87454(2) -0.16216(2) 0.016794(19) Uani 1 d . . . .
C C15R 1.02183(3) 0.59286(2) 0.21230(2) 0.013786(16) Uani 1 d . . . .
H H3L 0.5264(6) 0.4590(5) 0.2258(5) 0.02607 Uani 1 d D U . .
H H3R 0.7049(6) 0.1989(5) 0.6420(4) 0.02694 Uani 1 d D U . .
H H4L 0.4712(6) 0.3058(5) 0.3140(4) 0.02652 Uani 1 d D U . .
H H4R 0.6095(6) 0.0302(5) 0.7047(4) 0.02860 Uani 1 d D U . .
H H5L 0.5339(6) 0.1357(5) 0.2523(5) 0.02494 Uani 1 d D U . .
H H5R 0.5834(6) -0.1590(5) 0.5910(5) 0.02775 Uani 1 d D U . .
H H6L 0.6512(6) 0.1240(5) 0.1049(5) 0.02414 Uani 1 d D U . .
H H6R 0.6538(6) -0.1799(4) 0.4205(5) 0.02604 Uani 1 d D U . .
H H12L 0.7081(6) 0.8487(5) 0.0695(5) 0.02838 Uani 1 d D U . .
H H12R 0.8103(6) 0.5741(5) 0.4248(5) 0.02652 Uani 1 d D U . .
H H13L 0.7592(7) 1.0223(5) 0.0154(5) 0.03115 Uani 1 d D U . .
H H13R 0.8476(6) 0.7305(5) 0.3426(5) 0.02771 Uani 1 d D U . .
H H14L 0.8696(7) 1.0386(5) -0.1362(5) 0.03148 Uani 1 d D U . .
H H14R 0.9863(6) 0.7430(5) 0.2067(5) 0.02715 Uani 1 d D U . .
H H15L 0.9291(7) 0.8711(5) -0.2252(5) 0.02993 Uani 1 d D U . .
H H15R 1.0772(7) 0.5890(5) 0.1550(5) 0.02620 Uani 1 d D U . .
H H9AL 0.5557(6) 0.2119(5) -0.2208(5) 0.03253 Uani 1 d D U . .
H H9BL 0.4749(6) 0.2710(5) -0.1453(5) 0.03198 Uani 1 d D U . .
H H9CL 0.5464(6) 0.3346(5) -0.2321(5) 0.03228 Uani 1 d D U . .
H H9AR 1.0651(5) 0.0460(4) 0.3788(4) 0.03098 Uani 1 d D U . .
H H9BR 1.0339(5) 0.1091(5) 0.4938(4) 0.03060 Uani 1 d D U . .
H H9CR 1.1215(5) 0.1885(5) 0.4243(4) 0.03102 Uani 1 d D U . .
H H2NL 0.7159(6) 0.6597(5) 0.0419(5) 0.02522 Uani 1 d D U . .
H H2NR 0.8454(7) 0.3955(5) 0.4263(5) 0.02414 Uani 1 d D U . .
H H3NL 0.8692(7) 0.7134(6) -0.1658(5) 0.02684 Uani 1 d D U . .
H H3NR 1.0313(7) 0.4449(5) 0.2363(5) 0.02423 Uani 1 d D U . .
H H5OA 0.3501(7) 0.4260(5) 0.4484(5) 0.0316(15) Uiso 1 d D . . .
H H5OB 0.6738(7) 0.3855(5) 0.5778(6) 0.0327(15) Uiso 1 d D . . .
H H6OA 0.4390(6) 0.3909(6) 0.5240(5) 0.0322(15) Uiso 1 d D . . .
H H6OB 0.6826(6) 0.4669(5) 0.6819(5) 0.0282(14) Uiso 1 d D . . .


_geom_special_details            
;                                    
;

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
S1L O1L 1.43316(16) . ?
S1L O2L 1.43471(14) . ?
S1L N1L 1.63309(9) . ?
S1L C8L 1.76279(10) . ?
S1R O1R 1.43456(11) . ?
S1R O2R 1.43663(9) . ?
S1R N1R 1.63092(18) . ?
S1R C8R 1.75557(10) . ?
O3L C2L 1.26762(14) . ?
O3R C2R 1.27680(13) . ?
O4L C10L 1.25160(12) . ?
O4R C10R 1.24122(12) . ?
O5A H5OA 0.933(3) . ?
O5A H6OA 0.940(3) . ?
O5B H5OB 0.929(3) . ?
O5B H6OB 0.933(3) . ?
N1L C1L 1.44174(14) . ?
N1L C9L 1.47692(19) . ?
N1R C1R 1.44134(12) . ?
N1R C9R 1.47713(14) . ?
N2L C10L 1.39172(14) . ?
N2L C11L 1.35364(13) . ?
N2L H2NL 0.918(4) . ?
N2R C10R 1.38812(13) . ?
N2R C11R 1.36374(13) . ?
N2R H2NR 0.922(3) . ?
N3L C11L 1.34624(13) . ?
N3L C15L 1.35542(14) . ?
N3L H3NL 0.947(4) . ?
N3R C11R 1.34442(12) . ?
N3R C15R 1.35524(13) . ?
N3R H3NR 0.939(3) . ?
C1L C10L 1.42843(13) . ?
C1L C2L 1.41524(12) . ?
C1R C10R 1.44058(13) . ?
C1R C2R 1.40314(12) . ?
C2L C7L 1.49416(13) . ?
C2R C7R 1.49540(14) . ?
C3L C7L 1.39940(13) . ?
C3L C4L 1.39263(14) . ?
C3L H3L 1.026(2) . ?
C3R C7R 1.39776(13) . ?
C3R C4R 1.39353(15) . ?
C3R H3R 1.007(3) . ?
C4L C5L 1.39591(15) . ?
C4L H4L 1.028(2) . ?
C4R C5R 1.39620(17) . ?
C4R H4R 1.029(2) . ?
C5L C6L 1.39271(14) . ?
C5L H5L 1.032(3) . ?
C5R C6R 1.39495(14) . ?
C5R H5R 0.997(3) . ?
C6L C8L 1.39228(13) . ?
C6L H6L 1.022(3) . ?
C6R C8R 1.39075(14) . ?
C6R H6R 1.018(3) . ?
C7L C8L 1.40366(13) . ?
C7R C8R 1.40464(15) . ?
C9L H9AL 0.976(3) . ?
C9L H9BL 0.982(3) . ?
C9L H9CL 1.008(3) . ?
C9R H9AR 1.001(3) . ?
C9R H9CR 1.005(3) . ?
C9R H9BR 1.015(3) . ?
C11L C12L 1.40618(14) . ?
C11R C12R 1.40369(13) . ?
C12L C13L 1.37608(15) . ?
C12L H12L 0.980(3) . ?
C12R C13R 1.37734(14) . ?
C12R H12R 1.012(3) . ?
C13L C14L 1.40532(15) . ?
C13L H13L 1.005(3) . ?
C13R C14R 1.40461(15) . ?
C13R H13R 1.009(3) . ?
C14L C15L 1.36872(15) . ?
C14L H14L 1.007(3) . ?
C14R C15R 1.36993(15) . ?
C14R H14R 1.017(3) . ?
C15L H15L 1.020(3) . ?
C15R H15R 1.007(3) . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1L S1L O2L 118.13(7) . . . ?
O1L S1L N1L 108.13(5) . . . ?
O1L S1L C8L 108.94(5) . . . ?
O2L S1L N1L 108.74(5) . . . ?
O2L S1L C8L 109.35(5) . . . ?
N1L S1L C8L 102.39(4) . . . ?
O1R S1R O2R 118.28(5) . . . ?
O1R S1R N1R 108.53(5) . . . ?
O1R S1R C8R 109.40(5) . . . ?
O2R S1R N1R 108.60(5) . . . ?
O2R S1R C8R 109.33(5) . . . ?
N1R S1R C8R 101.37(5) . . . ?
H5OA O5A H6OA 102.(2) . . . ?
H5OB O5B H6OB 104.(2) . . . ?
C1L N1L C9L 114.83(8) . . . ?
C1R N1R C9R 115.24(8) . . . ?
C10L N2L C11L 126.56(9) . . . ?
C10L N2L H2NL 113.(2) . . . ?
C11L N2L H2NL 120.(2) . . . ?
C10R N2R C11R 126.34(9) . . . ?
C10R N2R H2NR 114.(2) . . . ?
C11R N2R H2NR 119.(2) . . . ?
C11L N3L C15L 123.03(9) . . . ?
C11L N3L H3NL 117.(2) . . . ?
C15L N3L H3NL 120.(2) . . . ?
C11R N3R C15R 123.04(9) . . . ?
C11R N3R H3NR 117.(2) . . . ?
C15R N3R H3NR 120.(2) . . . ?
C10L C1L C2L 123.16(8) . . . ?
C10R C1R C2R 124.53(8) . . . ?
C7L C3L C4L 120.63(9) . . . ?
C7L C3L H3L 118.(1) . . . ?
C4L C3L H3L 121.(1) . . . ?
C7R C3R C4R 120.61(9) . . . ?
C7R C3R H3R 118.(1) . . . ?
C4R C3R H3R 121.(1) . . . ?
C5L C4L H4L 121.(1) . . . ?
C5R C4R H4R 120.(1) . . . ?
C6L C5L C4L 120.20(9) . . . ?
C6L C5L H5L 119.(1) . . . ?
C6R C5R C4R 120.06(9) . . . ?
C6R C5R H5R 119.(1) . . . ?
C8L C6L C5L 119.12(9) . . . ?
C8L C6L H6L 120.(1) . . . ?
C8R C6R C5R 118.76(9) . . . ?
C8R C6R H6R 120.(1) . . . ?
C8L C7L C2L 122.86(9) . . . ?
C8L C7L C3L 118.20(8) . . . ?
C8R C7R C2R 122.29(9) . . . ?
C8R C7R C3R 117.82(9) . . . ?
H9AL C9L H9BL 109.(2) . . . ?
H9AL C9L H9CL 110.(2) . . . ?
H9BL C9L H9CL 112.(2) . . . ?
H9AR C9R H9CR 110.(2) . . . ?
H9AR C9R H9BR 110.(2) . . . ?
H9CR C9R H9BR 109.(2) . . . ?
C13L C12L H12L 122.(1) . . . ?
C13R C12R H12R 121.(1) . . . ?
C14L C13L H13L 121.(2) . . . ?
C14R C13R H13R 119.(1) . . . ?
C15L C14L C13L 118.20(10) . . . ?
C15L C14L H14L 121.(2) . . . ?
C15R C14R C13R 118.49(9) . . . ?
C15R C14R H14R 119.(1) . . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1L N1L C1L C10L . . . . 137.53(2) ?
S1L N1L C1L C2L . . . . -49.023(15) ?
S1L N1L C9L H9AL . . . . -45.5(4) ?
S1L N1L C9L H9BL . . . . 74.5(3) ?
S1L N1L C9L H9CL . . . . -164.1(2) ?
S1L C8L C7L C2L . . . . -0.209(12) ?
S1L C8L C7L C3L . . . . -176.866(4) ?
S1L C8L C6L C5L . . . . 176.944(4) ?
S1L C8L C6L H6L . . . . -2.9(3) ?
S1R N1R C1R C10R . . . . -134.22(2) ?
S1R N1R C1R C2R . . . . 46.611(15) ?
S1R N1R C9R H9AR . . . . 53.2(3) ?
S1R N1R C9R H9CR . . . . 172.10(14) ?
S1R N1R C9R H9BR . . . . -68.1(3) ?
S1R C8R C7R C2R . . . . 1.786(12) ?
S1R C8R C7R C3R . . . . -179.60(2) ?
S1R C8R C6R C5R . . . . 179.324(3) ?
S1R C8R C6R H6R . . . . 0.1(3) ?
O1L S1L N1L C1L . . . . -60.969(15) ?
O1L S1L N1L C9L . . . . 162.283(15) ?
O1L S1L C8L C7L . . . . 83.192(16) ?
O1L S1L C8L C6L . . . . -94.816(17) ?
O1R S1R N1R C1R . . . . 57.760(15) ?
O1R S1R N1R C9R . . . . -166.669(14) ?
O1R S1R C8R C7R . . . . -79.856(15) ?
O1R S1R C8R C6R . . . . 100.703(16) ?
O2L S1L N1L C1L . . . . 169.611(15) ?
O2L S1L N1L C9L . . . . 32.863(18) ?
O2L S1L C8L C7L . . . . -146.36(3) ?
O2L S1L C8L C6L . . . . 35.634(19) ?
O2R S1R N1R C1R . . . . -172.455(14) ?
O2R S1R N1R C9R . . . . -36.884(17) ?
O2R S1R C8R C7R . . . . 149.17(3) ?
O2R S1R C8R C6R . . . . -30.274(18) ?
O3L C2L C1L N1L . . . . -171.190(13) ?
O3L C2L C1L C10L . . . . 1.765(14) ?
O3L C2L C7L C8L . . . . -163.559(17) ?
O3L C2L C7L C3L . . . . 13.077(16) ?
O3R C2R C1R N1R . . . . 177.346(8) ?
O3R C2R C1R C10R . . . . -1.734(14) ?
O3R C2R C7R C8R . . . . 157.50(5) ?
O3R C2R C7R C3R . . . . -21.08(2) ?
O4L C10L N2L C11L . . . . 2.690(15) ?
O4L C10L N2L H2NL . . . . 173.4(2) ?
O4L C10L C1L N1L . . . . -2.316(15) ?
O4L C10L C1L C2L . . . . -175.578(9) ?
O4R C10R N2R C11R . . . . 9.867(15) ?
O4R C10R N2R H2NR . . . . -179.47(18) ?
O4R C10R C1R N1R . . . . -0.218(15) ?
O4R C10R C1R C2R . . . . 178.911(3) ?
N1L S1L C8L C7L . . . . -31.156(19) ?
N1L S1L C8L C6L . . . . 150.84(3) ?
N1L C1L C10L N2L . . . . 176.232(15) ?
N1L C1L C2L C7L . . . . 11.579(14) ?
N1R S1R C8R C7R . . . . 34.630(19) ?
N1R S1R C8R C6R . . . . -144.81(2) ?
N1R C1R C10R N2R . . . . 179.73(2) ?
N1R C1R C2R C7R . . . . -3.470(14) ?
N2L C10L C1L C2L . . . . 2.970(15) ?
N2L C11L N3L C15L . . . . 178.985(19) ?
N2L C11L N3L H3NL . . . . 0.0(4) ?
N2L C11L C12L C13L . . . . -178.192(19) ?
N2L C11L C12L H12L . . . . 0.1(3) ?
N2R C10R C1R C2R . . . . -1.139(15) ?
N2R C11R N3R C15R . . . . 177.818(19) ?
N2R C11R N3R H3NR . . . . 0.7(4) ?
N2R C11R C12R C13R . . . . -177.223(19) ?
N2R C11R C12R H12R . . . . -0.1(3) ?
N3L C11L N2L C10L . . . . -14.741(14) ?
N3L C11L N2L H2NL . . . . 175.04(9) ?
N3L C11L C12L C13L . . . . 2.293(17) ?
N3L C11L C12L H12L . . . . -179.4(4) ?
N3L C15L C14L C13L . . . . 1.779(18) ?
N3L C15L C14L H14L . . . . -179.0(5) ?
N3R C11R N2R C10R . . . . -6.552(14) ?
N3R C11R N2R H2NR . . . . -176.72(7) ?
N3R C11R C12R C13R . . . . 1.132(17) ?
N3R C11R C12R H12R . . . . 178.30(5) ?
N3R C15R C14R C13R . . . . -0.994(17) ?
N3R C15R C14R H14R . . . . -179.4(4) ?
C1L N1L S1L C8L . . . . 53.964(15) ?
C1L N1L C9L H9AL . . . . 178.29(10) ?
C1L N1L C9L H9BL . . . . -61.7(3) ?
C1L N1L C9L H9CL . . . . 59.7(3) ?
C1L C10L N2L C11L . . . . -175.926(17) ?
C1L C10L N2L H2NL . . . . -5.2(4) ?
C1L C2L C7L C8L . . . . 13.887(15) ?
C1L C2L C7L C3L . . . . -169.478(19) ?
C1R N1R S1R C8R . . . . -57.373(15) ?
C1R N1R C9R H9AR . . . . -172.30(15) ?
C1R N1R C9R H9CR . . . . -53.4(3) ?
C1R N1R C9R H9BR . . . . 66.4(3) ?
C1R C10R N2R C11R . . . . -170.084(17) ?
C1R C10R N2R H2NR . . . . 0.6(4) ?
C1R C2R C7R C8R . . . . -21.733(19) ?
C1R C2R C7R C3R . . . . 159.68(6) ?
C2L C1L N1L C9L . . . . 88.438(19) ?
C2L C7L C8L C6L . . . . 177.781(9) ?
C2L C7L C3L C4L . . . . -177.360(11) ?
C2L C7L C3L H3L . . . . 1.5(3) ?
C2R C1R N1R C9R . . . . -89.091(18) ?
C2R C7R C8R C6R . . . . -178.781(4) ?
C2R C7R C3R C4R . . . . 179.286(4) ?
C2R C7R C3R H3R . . . . -0.6(3) ?
C3L C7L C8L C6L . . . . 1.124(17) ?
C3L C4L C5L C6L . . . . 0.274(17) ?
C3L C4L C5L H5L . . . . 179.9(4) ?
C3R C7R C8R C6R . . . . -0.169(17) ?
C3R C4R C5R C6R . . . . 0.600(17) ?
C3R C4R C5R H5R . . . . 179.6(4) ?
C4L C3L C7L C8L . . . . -0.566(16) ?
C4L C5L C6L C8L . . . . 0.264(17) ?
C4L C5L C6L H6L . . . . -179.9(4) ?
C4R C3R C7R C8R . . . . 0.639(16) ?
C4R C5R C6R C8R . . . . -0.127(17) ?
C4R C5R C6R H6R . . . . 179.0(4) ?
C5L C6L C8L C7L . . . . -0.978(16) ?
C5L C4L C3L C7L . . . . -0.114(16) ?
C5L C4L C3L H3L . . . . -178.9(4) ?
C5R C6R C8R C7R . . . . -0.084(16) ?
C5R C4R C3R C7R . . . . -0.864(16) ?
C5R C4R C3R H3R . . . . 179.0(4) ?
C6L C5L C4L H4L . . . . -178.8(4) ?
C6R C5R C4R H4R . . . . -179.2(4) ?
C7L C8L C6L H6L . . . . 179.2(4) ?
C7L C2L C1L C10L . . . . -175.466(16) ?
C7L C3L C4L H4L . . . . 178.9(4) ?
C7R C8R C6R H6R . . . . -179.3(4) ?
C7R C2R C1R C10R . . . . 177.449(16) ?
C7R C3R C4R H4R . . . . 179.0(4) ?
C8L S1L N1L C9L . . . . -82.784(15) ?
C8L C7L C3L H3L . . . . 178.3(4) ?
C8L C6L C5L H5L . . . . -179.3(4) ?
C8R S1R N1R C9R . . . . 78.199(15) ?
C8R C7R C3R H3R . . . . -179.2(4) ?
C8R C6R C5R H5R . . . . -179.1(4) ?
C9L N1L C1L C10L . . . . -85.010(18) ?
C9R N1R C1R C10R . . . . 90.075(18) ?
C10L N2L C11L C12L . . . . 165.756(19) ?
C10R N2R C11R C12R . . . . 171.775(18) ?
C11L N3L C15L C14L . . . . -0.568(17) ?
C11L N3L C15L H15L . . . . 179.59(18) ?
C11L C12L C13L C14L . . . . -1.099(17) ?
C11L C12L C13L H13L . . . . 178.7(5) ?
C11R N3R C15R C14R . . . . 0.490(16) ?
C11R N3R C15R H15R . . . . -178.66(15) ?
C11R C12R C13R C14R . . . . -1.683(16) ?
C11R C12R C13R H13R . . . . 177.50(5) ?
C12L C11L N3L C15L . . . . -1.501(16) ?
C12L C11L N3L H3NL . . . . 179.5(5) ?
C12L C11L N2L H2NL . . . . -4.5(4) ?
C12L C13L C14L C15L . . . . -0.930(18) ?
C12L C13L C14L H14L . . . . 179.9(5) ?
C12R C11R N3R C15R . . . . -0.543(16) ?
C12R C11R N3R H3NR . . . . -177.7(5) ?
C12R C11R N2R H2NR . . . . 1.6(4) ?
C12R C13R C14R C15R . . . . 1.616(18) ?
C12R C13R C14R H14R . . . . 179.9(4) ?
C13L C14L C15L H15L . . . . -178.40(14) ?
C13R C14R C15R H15R . . . . 178.07(11) ?
C14L C15L N3L H3NL . . . . 178.4(5) ?
C14L C13L C12L H12L . . . . -179.3(4) ?
C14R C15R N3R H3NR . . . . 177.5(5) ?
C14R C13R C12R H12R . . . . -178.8(4) ?
C15L C14L C13L H13L . . . . 179.3(5) ?
C15R C14R C13R H13R . . . . -177.57(5) ?
H3L C3L C4L H4L . . . . 0.1(4) ?
H3R C3R C4R H4R . . . . -1.2(4) ?
H4L C4L C5L H5L . . . . 0.8(4) ?
H4R C4R C5R H5R . . . . -0.2(4) ?
H5L C5L C6L H6L . . . . 0.5(4) ?
H5R C5R C6R H6R . . . . 0.1(4) ?
H12L C12L C13L H13L . . . . 0.5(4) ?
H12R C12R C13R H13R . . . . 0.4(4) ?
H13L C13L C14L H14L . . . . 0.0(4) ?
H13R C13R C14R H14R . . . . 0.7(4) ?
H14L C14L C15L H15L . . . . 0.8(4) ?
H14R C14R C15R H15R . . . . -0.3(4) ?
H15L C15L N3L H3NL . . . . -1.5(4) ?
H15R C15R N3R H3NR . . . . -1.6(4) ?

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
C5L H5L O1R 1.032(3) 2.6125(10) 3.23967(16) 118.9(4) 1_555
C6L H6L O1R 1.022(3) 2.5455(11) 3.18930(15) 120.6(4) 1_555
C9L H9AL O2L 0.976(3) 2.4326(11) 2.85422(14) 105.6(4) 1_555
C9R H9AR O2R 1.001(3) 2.4828(10) 2.8557(3) 101.5(3) 1_555
N2L H2NL O3L 0.918(4) 1.713(2) 2.52997(13) 146.7(9) 1_555
N2L H2NL C2L 0.918(4) 2.2748(14) 2.76795(17) 113.2(5) 1_555
N2R H2NR O3R 0.922(3) 1.7803(18) 2.58731(14) 144.5(8) 1_555
N2R H2NR C2R 0.922(3) 2.3409(14) 2.81841(17) 111.9(4) 1_555
N3L H3NL O4L 0.947(4) 1.9869(17) 2.6732(2) 127.7(6) 1_555
N3L H3NL C10L 0.947(4) 2.5490(13) 2.89001(19) 101.4(4) 1_555
N3R H3NR O1L 0.939(3) 2.5607(13) 2.9396(3) 104.5(4) 1_555
N3R H3NR O4R 0.939(3) 1.9242(16) 2.65013(15) 132.5(6) 1_555
N3R H3NR C10R 0.939(3) 2.5023(13) 2.87029(16) 103.5(4) 1_555
O5B H5OB O3R 0.929(3) 1.8374(15) 2.75222(14) 167.67(18) 1_555
O5A H6OA O5B 0.940(3) 1.9356(15) 2.8692(3) 171.91(11) 1_555
C4R H4R O2L 1.029(2) 2.6292(10) 3.4775(2) 139.6(5) 1_556
O5B H6OB O4L 0.933(3) 1.8817(15) 2.8075(2) 171.53(11) 1_556
C12L H12L O1R 0.980(3) 2.5935(10) 3.34714(19) 133.8(5) 1_565
C13L H13L O2L 1.005(3) 2.5795(12) 3.19530(15) 119.4(4) 1_565
C13R H13R O2R 1.009(3) 2.4034(12) 3.23591(16) 139.3(5) 1_565
C9R H9CR O5A 1.005(3) 2.5145(10) 3.5008(3) 166.99(11) 1_655
C9L H9BL O3L 0.982(3) 2.6624(11) 3.23353(16) 117.4(4) 2_665
C12R H12R O5A 1.012(3) 2.4613(11) 3.38155(17) 150.9(2) 2_666
O5A H5OA O5B 0.933(3) 1.9818(15) 2.91342(16) 176.78(4) 2_666
C15L H15L O4R 1.020(3) 2.4770(11) 3.04150(17) 114.2(4) 2_765
C15L H15L N1R 1.020(3) 2.4628(11) 3.46955(17) 168.84(12) 2_765
C15L H15L C9R 1.020(3) 2.5638(12) 3.50955(16) 154.0(2) 2_765
C15R H15R O4L 1.007(3) 2.6022(11) 3.12748(15) 112.4(4) 2_765
C15R H15R N1L 1.007(3) 2.5833(11) 3.5044(2) 151.9(2) 2_765
N3L H3NL O4R 0.947(4) 2.0522(15) 2.78238(14) 132.6(6) 2_765
N3R H3NR O4L 0.939(3) 2.2068(14) 2.88573(14) 128.4(5) 2_765
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1430948'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           MoPro12
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C15 H13 N3 O4 S'
_chemical_formula_weight         331.334
_chemical_absolute_configuration ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_21/c
_symmetry_space_group_name_Hall  -P_2ybc

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 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0061 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
S S 0.1246 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
_cell_length_a                   7.031(5)
_cell_length_b                   14.975(5)
_cell_length_c                   13.892(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 96.408(5)
_cell_angle_gamma                90.000
_cell_volume                     1454.(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      6.235
_cell_measurement_theta_max      112.3
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_process_details   ?

_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21208
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.05825
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         59.01
_reflns_number_total             18537
_reflns_number_gt                10483
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         10483
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0239
## R_factor_all computed for  I/sigmaI >   2.00
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0331
_refine_ls_wR_factor_gt          0.0331
_refine_ls_goodness_of_fit_ref   0.543
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.868
_diffrn_reflns_theta_full        29.65
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.150
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 1.055102(12) 0.094475(6) 0.099104(6) 0.008963(7) Uani 1 d . . . .
O O1 1.19436(4) 0.111063(18) 0.033141(19) 0.01310(3) Uani 1 d . . . .
O O4 0.67618(4) 0.291382(18) -0.12333(2) 0.01620(3) Uani 1 d . . . .
O O2 1.05309(4) 0.009364(17) 0.14581(2) 0.01415(3) Uani 1 d . . . .
O O3 0.87493(4) 0.357182(17) 0.02563(2) 0.01555(3) Uani 1 d . . . .
N N1 0.84123(4) 0.112565(19) 0.04167(2) 0.00953(3) Uani 1 d . . . .
N N2 0.66089(5) 0.13860(2) -0.14028(2) 0.01152(3) Uani 1 d . . . .
N N3 0.53016(5) 0.04332(2) -0.25757(2) 0.01605(4) Uani 1 d . . . .
C C1 0.81792(5) 0.20187(2) 0.00512(2) 0.00984(3) Uani 1 d . . . .
C C8 1.07142(5) 0.17942(2) 0.18578(2) 0.00997(3) Uani 1 d . . . .
C C4 1.11098(6) 0.32083(3) 0.31323(3) 0.01409(4) Uani 1 d . . . .
C C5 1.17885(6) 0.23660(3) 0.34289(3) 0.01515(4) Uani 1 d . . . .
C C11 0.56846(5) 0.12866(2) -0.23472(2) 0.01129(3) Uani 1 d . . . .
C C10 0.71325(5) 0.21469(2) -0.09147(2) 0.01103(3) Uani 1 d . . . .
C C14 0.39333(6) 0.09162(3) -0.41562(3) 0.01978(4) Uani 1 d . . . .
C C12 0.52380(5) 0.19982(3) -0.29842(3) 0.01334(3) Uani 1 d . . . .
C C9 0.67948(6) 0.07684(3) 0.09030(3) 0.01447(4) Uani 1 d . . . .
C C7 0.99663(5) 0.26295(2) 0.15506(2) 0.00989(3) Uani 1 d . . . .
C C6 1.16046(6) 0.16477(2) 0.27878(3) 0.01337(4) Uani 1 d . . . .
C C3 1.01995(5) 0.33437(2) 0.22006(3) 0.01218(3) Uani 1 d . . . .
C C2 0.89253(5) 0.27352(2) 0.05813(2) 0.01034(3) Uani 1 d . . . .
C C13 0.43479(6) 0.17996(3) -0.39017(3) 0.01655(4) Uani 1 d . . . .
C C15 0.44410(6) 0.02601(3) -0.34656(3) 0.02009(5) Uani 1 d . . . .
H H3 0.9685(8) 0.3943(3) 0.1996(4) 0.03194 Uani 1 d D U . .
H H9C 0.5588(9) 0.0919(4) 0.0487(4) 0.03283 Uani 1 d D U . .
H H12 0.5568(8) 0.2636(4) -0.2772(4) 0.03043 Uani 1 d D U . .
H H9A 0.6898(8) 0.0119(4) 0.0962(4) 0.03434 Uani 1 d D U . .
H H5 1.2418(8) 0.2275(4) 0.4116(4) 0.02897 Uani 1 d D U . .
H H9B 0.6787(9) 0.1034(4) 0.1527(5) 0.03284 Uani 1 d D U . .
H H6 1.2118(8) 0.1038(4) 0.2978(4) 0.02645 Uani 1 d D U . .
H H13 0.4023(9) 0.2296(4) -0.4355(4) 0.03576 Uani 1 d D U . .
H H2N 0.7080(8) 0.0878(4) -0.1142(4) 0.02413 Uani 1 d D U . .
H H15 0.4193(9) -0.0372(4) -0.3603(4) 0.03571 Uani 1 d D U . .
H H14 0.3265(9) 0.0742(4) -0.4798(4) 0.03677 Uani 1 d D U . .
H H4 1.1248(9) 0.3720(4) 0.3606(4) 0.03315 Uani 1 d D U . .
H H3O 0.8028(11) 0.3515(4) -0.0310(5) 0.02599 Uani 1 d D U . .


_geom_special_details            
;                                    
;

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 1.4310(5) . ?
S1 O1 1.4354(7) . ?
S1 N1 1.6442(12) . ?
S1 C8 1.7464(6) . ?
O4 C10 1.2479(5) . ?
O3 C2 1.3327(5) . ?
O3 H3O 0.891(4) . ?
N1 C1 1.4334(5) . ?
N1 C9 1.4858(8) . ?
N2 C10 1.3557(6) . ?
N2 C11 1.4055(7) . ?
N2 H2N 0.890(3) . ?
N3 C11 1.3368(5) . ?
N3 C15 1.3398(7) . ?
C1 C10 1.4692(8) . ?
C1 C2 1.3720(6) . ?
C8 C7 1.4047(6) . ?
C8 C6 1.3888(7) . ?
C4 C3 1.3932(7) . ?
C4 C5 1.3945(6) . ?
C4 H4 1.007(3) . ?
C5 C6 1.3932(5) . ?
C5 H5 1.015(3) . ?
C11 C12 1.3983(6) . ?
C14 C15 1.3916(6) . ?
C14 C13 1.3918(6) . ?
C14 H14 0.995(3) . ?
C12 C13 1.3881(7) . ?
C12 H12 1.019(3) . ?
C9 H9B 0.955(3) . ?
C9 H9A 0.978(3) . ?
C9 H9C 0.998(3) . ?
C7 C2 1.4677(8) . ?
C7 C3 1.3975(5) . ?
C6 H6 1.006(3) . ?
C3 H3 0.998(3) . ?
C13 H13 0.984(3) . ?
C15 H15 0.978(3) . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.05(13) . . . ?
O2 S1 N1 108.18(10) . . . ?
O2 S1 C8 109.84(15) . . . ?
O1 S1 N1 108.29(2) . . . ?
O1 S1 C8 108.49(12) . . . ?
N1 S1 C8 101.58(10) . . . ?
C2 O3 H3O 103.(2) . . . ?
C1 N1 C9 115.72(16) . . . ?
C10 N2 C11 128.9(2) . . . ?
C10 N2 H2N 117.(2) . . . ?
C11 N2 H2N 114.(1) . . . ?
C11 N3 C15 117.54(17) . . . ?
C10 C1 C2 120.7(2) . . . ?
C7 C8 C6 122.53(19) . . . ?
C3 C4 C5 120.85(19) . . . ?
C3 C4 H4 120.(2) . . . ?
C5 C4 H4 119.(2) . . . ?
C6 C5 C4 120.3(2) . . . ?
C6 C5 H5 120.(1) . . . ?
C15 C14 C13 117.8(2) . . . ?
C15 C14 H14 119.(2) . . . ?
C13 C14 H14 123.(2) . . . ?
C13 C12 H12 122.(1) . . . ?
H9B C9 H9A 110.(2) . . . ?
H9B C9 H9C 110.(2) . . . ?
H9A C9 H9C 109.(2) . . . ?
C2 C7 C3 121.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 N1 C1 C10 . . . . 139.67(4) ?
S1 N1 C1 C2 . . . . -39.71(2) ?
S1 N1 C9 H9B . . . . 60.3(4) ?
S1 N1 C9 H9A . . . . -61.6(3) ?
S1 N1 C9 H9C . . . . -179.93(11) ?
S1 C8 C7 C2 . . . . 6.426(19) ?
S1 C8 C7 C3 . . . . -175.212(9) ?
S1 C8 C6 C5 . . . . 176.286(9) ?
S1 C8 C6 H6 . . . . -2.6(3) ?
O1 S1 N1 C1 . . . . -59.05(2) ?
O1 S1 N1 C9 . . . . 165.09(2) ?
O1 S1 C8 C7 . . . . 74.25(2) ?
O1 S1 C8 C6 . . . . -103.46(3) ?
O4 C10 N2 C11 . . . . 4.03(2) ?
O4 C10 N2 H2N . . . . 172.1(2) ?
O4 C10 C1 N1 . . . . 174.367(16) ?
O4 C10 C1 C2 . . . . -6.25(2) ?
O2 S1 N1 C1 . . . . 170.65(2) ?
O2 S1 N1 C9 . . . . 34.79(3) ?
O2 S1 C8 C7 . . . . -154.07(5) ?
O2 S1 C8 C6 . . . . 28.21(3) ?
O3 C2 C1 N1 . . . . 179.269(9) ?
O3 C2 C1 C10 . . . . -0.10(2) ?
O3 C2 C7 C8 . . . . -161.82(3) ?
O3 C2 C7 C3 . . . . 19.87(2) ?
N1 S1 C8 C7 . . . . -39.71(3) ?
N1 S1 C8 C6 . . . . 142.57(4) ?
N1 C1 C10 N2 . . . . -4.92(2) ?
N1 C1 C2 C7 . . . . -1.06(2) ?
N2 C10 C1 C2 . . . . 174.46(3) ?
N2 C11 N3 C15 . . . . -179.19(3) ?
N2 C11 C12 C13 . . . . 179.05(3) ?
N2 C11 C12 H12 . . . . -0.7(3) ?
N3 C11 N2 C10 . . . . -176.78(3) ?
N3 C11 N2 H2N . . . . 14.9(3) ?
N3 C11 C12 C13 . . . . 0.03(3) ?
N3 C11 C12 H12 . . . . -179.76(8) ?
N3 C15 C14 C13 . . . . 0.00(3) ?
N3 C15 C14 H14 . . . . -178.34(11) ?
C1 N1 S1 C8 . . . . 55.06(2) ?
C1 N1 C9 H9B . . . . -74.3(4) ?
C1 N1 C9 H9A . . . . 163.9(2) ?
C1 N1 C9 H9C . . . . 45.5(4) ?
C1 C10 N2 C11 . . . . -176.71(3) ?
C1 C10 N2 H2N . . . . -8.6(3) ?
C1 C2 O3 H3O . . . . 3.4(4) ?
C1 C2 C7 C8 . . . . 18.48(2) ?
C1 C2 C7 C3 . . . . -159.83(9) ?
C8 S1 N1 C9 . . . . -80.79(2) ?
C8 C7 C3 C4 . . . . -1.65(3) ?
C8 C7 C3 H3 . . . . 179.7(4) ?
C8 C6 C5 C4 . . . . -0.70(3) ?
C8 C6 C5 H5 . . . . 179.2(4) ?
C4 C3 C7 C2 . . . . 176.69(2) ?
C4 C5 C6 H6 . . . . 178.1(4) ?
C5 C6 C8 C7 . . . . -1.29(3) ?
C5 C4 C3 C7 . . . . -0.25(3) ?
C5 C4 C3 H3 . . . . 178.4(4) ?
C11 N3 C15 C14 . . . . 0.06(3) ?
C11 N3 C15 H15 . . . . 179.75(6) ?
C11 C12 C13 C14 . . . . 0.02(3) ?
C11 C12 C13 H13 . . . . 179.8(4) ?
C10 N2 C11 C12 . . . . 4.10(2) ?
C10 C1 N1 C9 . . . . -84.74(3) ?
C10 C1 C2 C7 . . . . 179.58(3) ?
C14 C13 C12 H12 . . . . 179.80(5) ?
C12 C11 N2 H2N . . . . -164.3(2) ?
C12 C11 N3 C15 . . . . -0.06(3) ?
C12 C13 C14 C15 . . . . -0.03(3) ?
C12 C13 C14 H14 . . . . 178.24(8) ?
C9 N1 C1 C2 . . . . 95.88(3) ?
C7 C8 C6 H6 . . . . 179.87(5) ?
C7 C2 O3 H3O . . . . -176.3(2) ?
C7 C3 C4 H4 . . . . -178.5(4) ?
C6 C8 C7 C2 . . . . -175.90(2) ?
C6 C8 C7 C3 . . . . 2.46(3) ?
C6 C5 C4 C3 . . . . 1.46(3) ?
C6 C5 C4 H4 . . . . 179.7(4) ?
C3 C4 C5 H5 . . . . -178.4(4) ?
C2 C7 C3 H3 . . . . -1.9(3) ?
C13 C14 C15 H15 . . . . -179.69(8) ?
C15 C14 C13 H13 . . . . -179.79(8) ?
H3 C3 C4 H4 . . . . 0.1(4) ?
H12 C12 C13 H13 . . . . -0.4(4) ?
H5 C5 C6 H6 . . . . -2.0(4) ?
H5 C5 C4 H4 . . . . -0.2(4) ?
H13 C13 C14 H14 . . . . -1.5(4) ?
H15 C15 C14 H14 . . . . 2.0(4) ?

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
C9 H9C O1 0.998(3) 2.564(2) 3.453(3) 148.4(7) 1_455
C12 H12 O4 1.019(3) 2.2461(16) 2.8917(13) 119.9(4) 1_555
N2 H2N N1 0.890(3) 2.2913(16) 2.7264(14) 109.9(4) 1_555
N2 H2N C9 0.890(3) 2.8749(14) 3.3226(12) 112.8(4) 1_555
O3 H3O O4 0.891(4) 1.730(2) 2.5614(14) 154.1(3) 1_555
O3 H3O C10 0.891(4) 2.2760(17) 2.8424(13) 121.3(6) 1_555
C4 H4 O1 1.007(3) 2.4063(15) 3.2121(13) 136.5(5) 4_555
N2 H2N O2 0.890(3) 2.3015(18) 2.9990(16) 135.1(6) 3_755
C4 H4 O2 1.007(3) 2.4043(17) 3.1260(13) 127.9(5) 2_755
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1430949'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_method           MoPro12
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C18 H18 N6 O4 S4'
_chemical_formula_weight         510.620
_chemical_absolute_configuration ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_21/a
_symmetry_space_group_name_Hall  -p_2yab

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 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0061 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
S S 0.1246 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x+1/2, -y+1/2, z'
_cell_length_a                   15.488(5)
_cell_length_b                   8.481(5)
_cell_length_c                   17.387(5)
_cell_angle_alpha                90.
_cell_angle_beta                 112.763(5)
_cell_angle_gamma                90.
_cell_volume                     2106.(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      6.579
_cell_measurement_theta_max      104.1
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_process_details   ?

_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34493
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.05947
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         62.79
_reflns_number_total             29020
_reflns_number_gt                13979
_reflns_threshold_expression     >3.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         13979
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0211
## R_factor_all computed for  I/sigmaI >   3.00
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0323
_refine_ls_wR_factor_gt          0.0323
_refine_ls_goodness_of_fit_ref   0.474
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.839
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.182
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1A 0.058149(7) 0.599309(11) 0.384419(6) 0.009788(6) Uani 1 d . . . .
S S1B 0.182223(7) 0.119800(11) 0.106305(6) 0.009750(6) Uani 1 d . . . .
S S2A -0.123740(8) 0.824295(13) 0.356120(8) 0.018411(7) Uani 1 d . . . .
S S2B 0.361170(7) 0.351426(13) 0.138622(8) 0.018640(7) Uani 1 d . . . .
O O1A 0.14470(2) 0.51840(3) 0.432404(19) 0.013895(19) Uani 1 d . . . .
O O1B 0.09747(2) 0.03749(3) 0.057250(19) 0.015092(19) Uani 1 d . . . .
O O2A -0.02750(2) 0.52063(4) 0.377869(19) 0.01433(2) Uani 1 d . . . .
O O2B 0.26998(2) 0.05014(4) 0.11177(2) 0.01426(2) Uani 1 d . . . .
N N1A 0.00740(3) 1.02377(4) 0.41222(2) 0.01236(2) Uani 1 d . . . .
N N1B 0.22941(2) 0.54880(4) 0.08021(2) 0.01153(2) Uani 1 d . . . .
N N2A 0.06940(2) 0.77284(4) 0.42174(2) 0.01201(2) Uani 1 d . . . .
N N2B 0.16851(2) 0.29707(4) 0.07175(2) 0.010862(19) Uani 1 d . . . .
N N3A 0.04835(3) 0.69536(4) 0.04190(2) 0.01196(2) Uani 1 d . . . .
N N3B 0.18206(3) 0.17467(4) 0.44766(2) 0.01273(2) Uani 1 d . . . .
C C1A 0.05411(3) 0.62407(4) 0.28263(2) 0.00988(2) Uani 1 d . . . .
C C1B 0.18575(3) 0.13581(4) 0.20836(2) 0.01021(2) Uani 1 d . . . .
C C2A 0.12444(3) 0.71260(5) 0.27117(3) 0.01167(2) Uani 1 d . . . .
C C2B 0.11108(3) 0.21050(5) 0.21978(3) 0.01233(2) Uani 1 d . . . .
C C3A 0.12245(3) 0.73391(5) 0.19152(3) 0.01177(2) Uani 1 d . . . .
C C3B 0.11074(3) 0.22210(5) 0.29913(3) 0.01259(2) Uani 1 d . . . .
C C4A 0.04937(3) 0.67007(4) 0.12202(2) 0.00990(2) Uani 1 d . . . .
C C4B 0.18533(3) 0.16114(4) 0.36825(2) 0.01060(2) Uani 1 d . . . .
C C5A -0.01964(3) 0.57940(4) 0.13451(2) 0.01068(2) Uani 1 d . . . .
C C5B 0.25909(3) 0.08463(5) 0.35607(3) 0.01143(2) Uani 1 d . . . .
C C6A -0.01758(3) 0.55734(5) 0.21455(2) 0.01054(2) Uani 1 d . . . .
C C6B 0.25936(3) 0.07271(5) 0.27616(3) 0.01126(2) Uani 1 d . . . .
C C7A -0.00419(3) 0.86766(5) 0.39969(2) 0.01125(2) Uani 1 d . . . .
C C7B 0.24165(3) 0.39294(4) 0.09348(2) 0.01026(2) Uani 1 d . . . .
C C8A -0.07404(3) 1.11147(5) 0.38844(3) 0.01609(3) Uani 1 d . . . .
C C8B 0.31042(3) 0.63797(5) 0.10553(3) 0.01594(3) Uani 1 d . . . .
C C9A -0.15209(3) 1.02282(6) 0.35628(4) 0.02131(3) Uani 1 d . . . .
C C9B 0.38853(3) 0.55035(6) 0.13955(4) 0.02154(3) Uani 1 d . . . .
H H2A 0.1758(5) 0.7622(8) 0.3205(4) 0.0248(7) Uani 1 d D . . .
H H2B 0.0587(5) 0.2577(8) 0.1710(4) 0.0218(7) Uani 1 d D . . .
H H3A 0.1713(5) 0.7965(8) 0.1819(4) 0.0217(7) Uani 1 d D . . .
H H3B 0.0567(5) 0.2753(8) 0.3080(4) 0.0266(7) Uani 1 d D . . .
H H5A -0.0710(5) 0.5356(8) 0.0861(4) 0.0246(7) Uani 1 d D . . .
H H5B 0.3120(5) 0.0437(8) 0.4056(4) 0.0231(8) Uani 1 d D . . .
H H6A -0.0672(5) 0.4954(8) 0.2231(4) 0.0220(7) Uani 1 d D . . .
H H6B 0.3107(5) 0.0209(8) 0.2670(4) 0.0234(7) Uani 1 d D . . .
H H8A -0.0685(5) 1.2282(8) 0.3961(5) 0.0282(8) Uani 1 d D . . .
H H8B 0.3040(5) 0.7529(8) 0.0969(4) 0.0285(7) Uani 1 d D . . .
H H9A -0.2175(5) 1.0581(9) 0.3352(5) 0.0403(9) Uani 1 d D . . .
H H9B 0.4544(6) 0.5846(10) 0.1628(6) 0.0338(9) Uani 1 d D . . .
H H1NA 0.0689(6) 1.0674(9) 0.4319(5) 0.0169(8) Uani 1 d D . . .
H H1NB 0.1680(5) 0.5929(9) 0.0570(5) 0.0163(7) Uani 1 d D . . .
H H3NA -0.0096(5) 0.6731(8) 0.0017(4) 0.0175(7) Uani 1 d D . . .
H H3NB 0.2352(5) 0.1426(8) 0.4884(5) 0.0177(8) Uani 1 d D . . .
H H4NA 0.0618(5) 0.7956(8) 0.0375(4) 0.0187(7) Uani 1 d D . . .
H H4NB 0.1704(5) 0.2728(8) 0.4565(4) 0.0222(7) Uani 1 d D . . .


_geom_special_details            
;                                    
;

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
S1A O1A 1.4486(8) . ?
S1A O2A 1.4495(6) . ?
S1A N2A 1.5906(9) . ?
S1A C1A 1.7591(5) . ?
S1B O1B 1.4393(8) . ?
S1B O2B 1.4510(6) . ?
S1B N2B 1.6024(9) . ?
S1B C1B 1.7593(5) . ?
S2A C7A 1.7470(8) . ?
S2A C9A 1.7403(10) . ?
S2B C7B 1.7443(8) . ?
S2B C9B 1.7380(10) . ?
N1A C7A 1.3425(8) . ?
N1A C8A 1.3825(7) . ?
N1A H1NA 0.953(4) . ?
N1B C7B 1.3426(8) . ?
N1B C8B 1.3829(7) . ?
N1B H1NB 0.954(4) . ?
N2A C7A 1.3246(7) . ?
N2B C7B 1.3251(7) . ?
N3A C4A 1.4036(5) . ?
N3A H4NA 0.885(4) . ?
N3A H3NA 0.918(4) . ?
N3B C4B 1.4060(4) . ?
N3B H4NB 0.878(4) . ?
N3B H3NB 0.896(4) . ?
C1A C6A 1.3918(8) . ?
C1A C2A 1.3992(6) . ?
C1B C6B 1.3913(8) . ?
C1B C2B 1.3985(5) . ?
C2A C3A 1.3851(5) . ?
C2A H2A 1.008(3) . ?
C2B C3B 1.3852(5) . ?
C2B H2B 1.003(3) . ?
C3A C4A 1.4058(8) . ?
C3A H3A 0.990(3) . ?
C3B C4B 1.4042(8) . ?
C3B H3B 1.014(3) . ?
C4A C5A 1.4002(6) . ?
C4B C5B 1.3992(5) . ?
C5A C6A 1.3922(5) . ?
C5A H5A 0.980(3) . ?
C5B C6B 1.3947(5) . ?
C5B H5B 0.994(3) . ?
C6A H6A 0.988(3) . ?
C6B H6B 0.975(3) . ?
C8A C9A 1.3477(7) . ?
C8A H8A 0.998(4) . ?
C8B C9B 1.3460(7) . ?
C8B H8B 0.986(4) . ?
C9A H9A 0.982(4) . ?
C9B H9B 0.984(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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A S1A O2A 116.23(2) . . . ?
O1A S1A N2A 105.81(16) . . . ?
O1A S1A C1A 107.50(12) . . . ?
O2A S1A N2A 114.24(2) . . . ?
O2A S1A C1A 107.50(9) . . . ?
N2A S1A C1A 104.81(11) . . . ?
O1B S1B O2B 117.24(2) . . . ?
O1B S1B N2B 105.94(16) . . . ?
O1B S1B C1B 107.48(13) . . . ?
O2B S1B N2B 113.05(15) . . . ?
O2B S1B C1B 107.62(9) . . . ?
N2B S1B C1B 104.69(10) . . . ?
C7A S2A C9A 91.23(11) . . . ?
C7B S2B C9B 91.19(11) . . . ?
C7A N1A C8A 115.6(2) . . . ?
C7A N1A H1NA 120.(2) . . . ?
C8A N1A H1NA 125.(2) . . . ?
C7B N1B C8B 115.7(2) . . . ?
C7B N1B H1NB 121.(2) . . . ?
C8B N1B H1NB 124.(2) . . . ?
C4A N3A H4NA 109.(2) . . . ?
C4A N3A H3NA 111.(2) . . . ?
H4NA N3A H3NA 109.(3) . . . ?
C4B N3B H4NB 110.(2) . . . ?
C4B N3B H3NB 112.(2) . . . ?
H4NB N3B H3NB 110.(3) . . . ?
C6A C1A C2A 120.4(2) . . . ?
C6B C1B C2B 120.4(2) . . . ?
C3A C2A H2A 120.(2) . . . ?
C3B C2B H2B 120.(2) . . . ?
C4A C3A C2A 120.5(2) . . . ?
C4A C3A H3A 118.(2) . . . ?
C4B C3B C2B 120.5(2) . . . ?
C4B C3B H3B 119.(2) . . . ?
C5A C4A C3A 119.2(2) . . . ?
C5B C4B C3B 119.4(2) . . . ?
C6A C5A H5A 120.(2) . . . ?
C6B C5B H5B 121.(2) . . . ?
C9A C8A H8A 129.(2) . . . ?
C9B C8B H8B 129.(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1A N2A C7A S2A . . . . 19.495(15) ?
S1A N2A C7A N1A . . . . -162.52(2) ?
S1A C1A C6A C5A . . . . 179.59(3) ?
S1A C1A C6A H6A . . . . 0.2(4) ?
S1A C1A C2A C3A . . . . -179.83(4) ?
S1A C1A C2A H2A . . . . -0.8(4) ?
S1B N2B C7B S2B . . . . 15.110(14) ?
S1B N2B C7B N1B . . . . -165.99(2) ?
S1B C1B C6B C5B . . . . -178.696(4) ?
S1B C1B C6B H6B . . . . 1.5(4) ?
S1B C1B C2B C3B . . . . 178.636(4) ?
S1B C1B C2B H2B . . . . -2.8(4) ?
S2A C7A N1A C8A . . . . -0.41(3) ?
S2A C7A N1A H1NA . . . . -175.37(18) ?
S2A C9A C8A N1A . . . . 0.41(3) ?
S2A C9A C8A H8A . . . . 179.6(3) ?
S2B C7B N1B C8B . . . . -1.13(3) ?
S2B C7B N1B H1NB . . . . -178.45(18) ?
S2B C9B C8B N1B . . . . 1.04(3) ?
S2B C9B C8B H8B . . . . -179.1(3) ?
O1A S1A N2A C7A . . . . -169.10(2) ?
O1A S1A C1A C6A . . . . 119.16(3) ?
O1A S1A C1A C2A . . . . -60.93(3) ?
O1B S1B N2B C7B . . . . -166.81(2) ?
O1B S1B C1B C6B . . . . 121.02(3) ?
O1B S1B C1B C2B . . . . -57.36(3) ?
O2A S1A N2A C7A . . . . -39.96(3) ?
O2A S1A C1A C6A . . . . -6.67(2) ?
O2A S1A C1A C2A . . . . 173.24(3) ?
O2B S1B N2B C7B . . . . -37.11(3) ?
O2B S1B C1B C6B . . . . -6.11(2) ?
O2B S1B C1B C2B . . . . 175.52(3) ?
N1A C7A S2A C9A . . . . 0.53(2) ?
N1A C8A C9A H9A . . . . -180.0(3) ?
N1B C7B S2B C9B . . . . 1.41(2) ?
N1B C8B C9B H9B . . . . -179.3(4) ?
N2A S1A C1A C6A . . . . -128.58(3) ?
N2A S1A C1A C2A . . . . 51.33(3) ?
N2A C7A S2A C9A . . . . 178.69(3) ?
N2A C7A N1A C8A . . . . -178.78(3) ?
N2A C7A N1A H1NA . . . . 6.3(4) ?
N2B S1B C1B C6B . . . . -126.63(3) ?
N2B S1B C1B C2B . . . . 54.99(3) ?
N2B C7B S2B C9B . . . . -179.59(2) ?
N2B C7B N1B C8B . . . . 179.76(3) ?
N2B C7B N1B H1NB . . . . 2.4(4) ?
N3A C4A C5A C6A . . . . -179.37(3) ?
N3A C4A C5A H5A . . . . -2.1(4) ?
N3A C4A C3A C2A . . . . 179.09(3) ?
N3A C4A C3A H3A . . . . 0.6(4) ?
N3B C4B C5B C6B . . . . 179.52(3) ?
N3B C4B C5B H5B . . . . -3.1(4) ?
N3B C4B C3B C2B . . . . -179.70(3) ?
N3B C4B C3B H3B . . . . 0.6(4) ?
C1A S1A N2A C7A . . . . 77.43(3) ?
C1A C6A C5A C4A . . . . -0.82(3) ?
C1A C6A C5A H5A . . . . -178.0(5) ?
C1A C2A C3A C4A . . . . 1.30(3) ?
C1A C2A C3A H3A . . . . 179.7(5) ?
C1B S1B N2B C7B . . . . 79.74(3) ?
C1B C6B C5B C4B . . . . -0.56(3) ?
C1B C6B C5B H5B . . . . -177.9(5) ?
C1B C2B C3B C4B . . . . 0.78(3) ?
C1B C2B C3B H3B . . . . -179.5(5) ?
C2A C1A C6A C5A . . . . -0.32(3) ?
C2A C1A C6A H6A . . . . -179.7(5) ?
C2A C3A C4A C5A . . . . -2.42(3) ?
C2B C1B C6B C5B . . . . -0.35(3) ?
C2B C1B C6B H6B . . . . 179.9(5) ?
C2B C3B C4B C5B . . . . -1.69(3) ?
C3A C4A N3A H4NA . . . . -44.4(5) ?
C3A C4A N3A H3NA . . . . -164.0(3) ?
C3A C4A C5A C6A . . . . 2.17(3) ?
C3A C4A C5A H5A . . . . 179.4(5) ?
C3A C2A C1A C6A . . . . 0.09(3) ?
C3B C4B N3B H4NB . . . . -51.1(5) ?
C3B C4B N3B H3NB . . . . -173.56(17) ?
C3B C4B C5B C6B . . . . 1.57(3) ?
C3B C4B C5B H5B . . . . 178.9(5) ?
C3B C2B C1B C6B . . . . 0.24(3) ?
C4A C5A C6A H6A . . . . 178.6(5) ?
C4A C3A C2A H2A . . . . -177.7(5) ?
C4B C5B C6B H6B . . . . 179.2(5) ?
C4B C3B C2B H2B . . . . -177.8(5) ?
C5A C4A N3A H4NA . . . . 137.2(7) ?
C5A C4A N3A H3NA . . . . 17.5(4) ?
C5A C4A C3A H3A . . . . 179.1(5) ?
C5B C4B N3B H4NB . . . . 130.9(7) ?
C5B C4B N3B H3NB . . . . 8.5(4) ?
C5B C4B C3B H3B . . . . 178.6(5) ?
C6A C1A C2A H2A . . . . 179.1(5) ?
C6B C1B C2B H2B . . . . 178.8(5) ?
C7A S2A C9A C8A . . . . -0.54(3) ?
C7A S2A C9A H9A . . . . 179.8(4) ?
C7A N1A C8A C9A . . . . 0.00(3) ?
C7A N1A C8A H8A . . . . -179.26(7) ?
C7B S2B C9B C8B . . . . -1.41(3) ?
C7B S2B C9B H9B . . . . 178.9(4) ?
C7B N1B C8B C9B . . . . 0.07(3) ?
C7B N1B C8B H8B . . . . -179.83(6) ?
C9A C8A N1A H1NA . . . . 174.7(3) ?
C9B C8B N1B H1NB . . . . 177.3(2) ?
H2A C2A C3A H3A . . . . 0.7(5) ?
H2B C2B C3B H3B . . . . 1.9(5) ?
H5A C5A C6A H6A . . . . 1.3(5) ?
H5B C5B C6B H6B . . . . 1.9(5) ?
H8A C8A N1A H1NA . . . . -4.6(5) ?
H8A C8A C9A H9A . . . . -0.8(5) ?
H8B C8B N1B H1NB . . . . -2.6(5) ?
H8B C8B C9B H9B . . . . 0.6(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
C6A H6A O2B 0.988(3) 2.5451(18) 3.2095(16) 124.5(5) 4_455
C8A H8A C5B 0.998(4) 2.9492(18) 3.5375(18) 118.6(5) 4_465
C5B H5B O1A 0.994(3) 2.6389(15) 3.4382(14) 137.5(6) 2_546
N3B H3NB O1A 0.896(4) 2.117(2) 2.9957(16) 166.57(18) 2_546
C3B H3B C6A 1.014(3) 2.870(2) 3.455(2) 117.3(4) 1_555
C6A H6A O2A 0.988(3) 2.5273(15) 2.9192(8) 103.4(4) 1_555
C6B H6B O2B 0.975(3) 2.5344(15) 2.9321(8) 104.3(4) 1_555
N1B H1NB N3A 0.954(4) 1.970(2) 2.8995(13) 164.1(2) 1_555
N1B H1NB C3A 0.954(4) 2.9454(15) 3.3817(11) 109.2(5) 1_555
N1B H1NB C4A 0.954(4) 2.5864(16) 3.3062(10) 132.4(7) 1_555
N3B H4NB O1A 0.878(4) 2.131(2) 2.9639(17) 158.1(3) 1_555
C6B H6B O2A 0.975(3) 2.5261(18) 3.1833(15) 124.7(5) 4_555
C3A H3A C1B 0.990(3) 2.910(2) 3.527(2) 121.4(5) 1_565
C3A H3A C6B 0.990(3) 2.882(2) 3.536(2) 124.3(5) 1_565
C8A H8A O2A 0.998(4) 2.609(2) 3.563(2) 159.9(2) 1_565
C8B H8B O2B 0.986(4) 2.609(2) 3.560(2) 162.35(19) 1_565
N1A H1NA N3B 0.953(4) 1.899(2) 2.8364(13) 167.45(19) 1_565
N1A H1NA C3B 0.953(4) 2.9380(16) 3.4195(11) 112.6(5) 1_565
N1A H1NA C4B 0.953(4) 2.5802(16) 3.3418(11) 137.1(7) 1_565
N3A H4NA O1B 0.885(4) 2.118(2) 2.9854(17) 166.26(17) 1_565
N3A H3NA N2B 0.918(4) 2.3066(19) 3.1707(15) 156.6(3) 3_565
C8B H8B C5A 0.986(4) 2.9199(18) 3.4497(17) 114.7(5) 4_565
C9B H9B C4A 0.984(4) 2.794(2) 3.5367(16) 132.8(7) 4_565
C9B H9B C5A 0.984(4) 2.946(2) 3.4623(19) 113.8(6) 4_565
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1430950'
_audit_update_record             
;
2016-02-10 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_audit_creation_method           MoPro12
_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.310
_chemical_absolute_configuration ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_21/n
_symmetry_space_group_name_Hall  -p_2yn

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 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
H H 0.0000 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
N N 0.0061 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
O O 0.0106 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '
S S 0.1246 0.0000 'Su & Coppens. Acta. Cryst. (1997) A53, 749-762. '

loop_
_symmetry_equiv_pos_as_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                   10.7694(3)
_cell_length_b                   8.4610(3)
_cell_length_c                   11.3742(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6260(10)
_cell_angle_gamma                90.00
_cell_volume                     1036.00(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      6.125
_cell_measurement_theta_max      91.01
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_process_details   ?

_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16963
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.04809
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         62.77
_reflns_number_total             16963
_reflns_number_gt                9115
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         9115
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0193
## R_factor_all computed for  I/sigmaI >   2.00
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0298
_refine_ls_wR_factor_gt          0.0298
_refine_ls_goodness_of_fit_ref   0.517
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          -0.007
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.883
_diffrn_reflns_theta_full        30.83
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.124
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 1.018057(7) 0.614855(8) 0.737102(6) 0.009675(5) Uani 1 d . . . .
S S2 1.156180(9) 0.842656(10) 0.932871(7) 0.018814(7) Uani 1 d . . . .
O O2 1.09846(2) 0.54167(3) 0.82586(2) 0.014157(17) Uani 1 d . . . .
O O1 1.00296(2) 0.53462(3) 0.626099(19) 0.015088(18) Uani 1 d . . . .
N N2 1.05815(2) 0.79205(3) 0.70617(2) 0.010838(16) Uani 1 d . . . .
N N1 1.11128(2) 1.04244(3) 0.77185(2) 0.011384(17) Uani 1 d . . . .
C C3 0.66021(3) 0.73167(3) 0.77567(2) 0.01183(2) Uani 1 d . . . .
N N3 0.51262(3) 0.69081(3) 0.92981(2) 0.011980(18) Uani 1 d . . . .
C C4 0.63235(3) 0.66925(3) 0.88637(2) 0.009961(18) Uani 1 d . . . .
C C5 0.72369(3) 0.58409(3) 0.94936(2) 0.010708(19) Uani 1 d . . . .
C C1 0.86968(3) 0.63386(3) 0.79684(2) 0.010008(18) Uani 1 d . . . .
C C8 1.15774(3) 1.13025(4) 0.86577(3) 0.01578(2) Uani 1 d . . . .
C C2 0.77815(3) 0.71534(3) 0.73152(2) 0.01190(2) Uani 1 d . . . .
C C7 1.10188(3) 0.88640(3) 0.79063(2) 0.010232(17) Uani 1 d . . . .
C C6 0.84242(3) 0.56740(3) 0.90504(2) 0.010633(19) Uani 1 d . . . .
C C9 1.18602(4) 1.04118(4) 0.96086(3) 0.02178(3) Uani 1 d . . . .
H H2 0.7976(5) 0.7642(7) 0.6519(5) 0.02499 Uani 1 d D U . .
H H6 0.9081(5) 0.5078(7) 0.9510(5) 0.02644 Uani 1 d D U . .
H H3 0.5915(5) 0.7933(7) 0.7296(5) 0.02794 Uani 1 d D U . .
H H3NB 0.4883(6) 0.7943(8) 0.9170(5) 0.03002 Uani 1 d D U . .
H H5 0.7048(6) 0.5417(7) 1.0281(5) 0.02756 Uani 1 d D U . .
H H8 1.1647(6) 1.2475(8) 0.8559(6) 0.03275 Uani 1 d D U . .
H H3NA 0.5113(6) 0.6695(7) 1.0093(6) 0.02923 Uani 1 d D U . .
H H1N 1.0823(6) 1.0862(7) 0.6990(6) 0.02554 Uani 1 d D U . .
H H9 1.2206(7) 1.0735(9) 1.0389(6) 0.03950 Uani 1 d D U . .


_geom_special_details            
;                                    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.43865(9) . ?
S1 O2 1.45014(9) . ?
S1 N2 1.60202(9) . ?
S1 C1 1.76140(10) . ?
S2 C7 1.74437(9) . ?
S2 C9 1.73784(12) . ?
N2 C7 1.32524(14) . ?
N1 C7 1.34171(15) . ?
N1 C8 1.38314(15) . ?
N1 H1N 0.952(4) . ?
C3 C4 1.40565(14) . ?
C3 C2 1.38594(16) . ?
C3 H3 1.036(3) . ?
N3 C4 1.40572(14) . ?
N3 H3NA 0.923(3) . ?
N3 H3NB 0.924(4) . ?
C4 C5 1.40003(15) . ?
C5 C6 1.39484(16) . ?
C5 H5 0.991(3) . ?
C1 C6 1.39199(14) . ?
C1 C2 1.39896(15) . ?
C8 C9 1.34611(18) . ?
C8 H8 1.001(3) . ?
C2 H2 1.023(3) . ?
C6 H6 1.004(3) . ?
C9 H9 0.992(3) . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 117.38(7) . . . ?
O1 S1 N2 105.86(5) . . . ?
O1 S1 C1 107.48(6) . . . ?
O2 S1 N2 113.15(6) . . . ?
O2 S1 C1 107.50(6) . . . ?
N2 S1 C1 104.62(6) . . . ?
C7 S2 C9 91.16(6) . . . ?
C7 N1 C8 115.65(10) . . . ?
C7 N1 H1N 120.(2) . . . ?
C8 N1 H1N 124.(2) . . . ?
C4 C3 C2 120.55(11) . . . ?
C4 C3 H3 118.(1) . . . ?
C2 C3 H3 121.(1) . . . ?
C4 N3 H3NA 111.(2) . . . ?
C4 N3 H3NB 109.(2) . . . ?
H3NA N3 H3NB 109.(2) . . . ?
C5 C4 C3 119.14(11) . . . ?
C6 C5 H5 120.(2) . . . ?
C6 C1 C2 120.36(11) . . . ?
C9 C8 H8 129.(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 N2 C7 S2 . . . . 15.065(11) ?
S1 N2 C7 N1 . . . . -166.045(16) ?
S1 C1 C6 C5 . . . . -179.66(2) ?
S1 C1 C6 H6 . . . . 0.4(3) ?
S1 C1 C2 C3 . . . . 179.64(2) ?
S1 C1 C2 H2 . . . . -1.1(3) ?
S2 C7 N1 C8 . . . . -1.040(19) ?
S2 C7 N1 H1N . . . . -177.56(15) ?
S2 C9 C8 N1 . . . . 0.782(19) ?
S2 C9 C8 H8 . . . . 179.6(2) ?
O2 S1 N2 C7 . . . . -37.18(2) ?
O2 S1 C1 C6 . . . . -7.198(18) ?
O2 S1 C1 C2 . . . . 174.049(19) ?
O1 S1 N2 C7 . . . . -167.078(19) ?
O1 S1 C1 C6 . . . . 120.02(2) ?
O1 S1 C1 C2 . . . . -58.73(2) ?
N2 S1 C1 C6 . . . . -127.75(2) ?
N2 S1 C1 C2 . . . . 53.50(2) ?
N2 C7 S2 C9 . . . . -179.794(18) ?
N2 C7 N1 C8 . . . . 179.86(2) ?
N2 C7 N1 H1N . . . . 3.3(4) ?
N1 C7 S2 C9 . . . . 1.221(16) ?
N1 C8 C9 H9 . . . . 179.8(3) ?
C3 C4 N3 H3NA . . . . -164.7(3) ?
C3 C4 N3 H3NB . . . . -44.5(4) ?
C3 C4 C5 C6 . . . . 2.78(2) ?
C3 C4 C5 H5 . . . . 178.8(2) ?
C3 C2 C1 C6 . . . . 0.87(2) ?
N3 C4 C5 C6 . . . . -178.71(2) ?
N3 C4 C5 H5 . . . . -2.6(3) ?
N3 C4 C3 C2 . . . . 178.61(2) ?
N3 C4 C3 H3 . . . . 0.8(3) ?
C4 C5 C6 C1 . . . . -0.92(2) ?
C4 C5 C6 H6 . . . . 179.0(4) ?
C4 C3 C2 C1 . . . . 1.03(2) ?
C4 C3 C2 H2 . . . . -178.2(4) ?
C5 C4 N3 H3NA . . . . 16.8(4) ?
C5 C4 N3 H3NB . . . . 137.0(6) ?
C5 C4 C3 C2 . . . . -2.84(2) ?
C5 C4 C3 H3 . . . . 179.3(4) ?
C5 C6 C1 C2 . . . . -0.93(2) ?
C1 S1 N2 C7 . . . . 79.537(19) ?
C1 C6 C5 H5 . . . . -176.94(6) ?
C1 C2 C3 H3 . . . . 178.8(4) ?
C8 C9 S2 C7 . . . . -1.148(19) ?
C2 C1 C6 H6 . . . . 179.2(4) ?
C7 S2 C9 H9 . . . . 179.7(4) ?
C7 N1 C8 C9 . . . . 0.18(2) ?
C7 N1 C8 H8 . . . . -178.80(7) ?
C6 C1 C2 H2 . . . . -179.9(4) ?
C9 C8 N1 H1N . . . . 176.5(2) ?
H2 C2 C3 H3 . . . . -0.5(4) ?
H6 C6 C5 H5 . . . . 3.0(4) ?
H8 C8 N1 H1N . . . . -2.5(4) ?
H8 C8 C9 H9 . . . . -1.4(4) ?

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
N3 H3NA N2 0.923(3) 2.3045(14) 3.17098(10) 156.3(2) 4_465
C6 H6 O2 1.004(3) 2.5446(10) 2.93309(10) 102.7(3) 1_555
C8 H8 O2 1.001(3) 2.6089(13) 3.56574(14) 159.9(2) 1_565
C3 H3 C1 1.036(3) 2.9281(10) 3.51412(14) 116.5(4) 2_656
C3 H3 C6 1.036(3) 2.8795(10) 3.50594(13) 119.4(4) 2_656
N3 H3NB O1 0.924(4) 2.0942(16) 2.98142(12) 160.5(2) 2_656
N1 H1N C3 0.952(4) 2.9091(11) 3.36370(12) 110.6(4) 2_656
N1 H1N N3 0.952(4) 1.9725(17) 2.90582(11) 166.21(18) 2_656
N1 H1N C4 0.952(4) 2.5796(13) 3.31752(11) 134.6(6) 2_656
C6 H6 O2 1.004(3) 2.5752(10) 3.24264(10) 123.8(4) 3_767
C8 H8 C5 1.001(3) 2.8686(11) 3.42660(12) 115.9(4) 3_777
C9 H9 C4 0.992(3) 2.8092(12) 3.55748(13) 132.7(6) 3_777
