# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_MethoxyPoly1
_database_code_depnum_ccdc_archive 'CCDC 1862604'
_audit_update_record             
;
2019-01-17 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 N3 O S'
_chemical_formula_sum            'C11 H15 N3 O S'
_chemical_formula_weight         237.32

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.0421(5)
_cell_length_b                   11.2751(4)
_cell_length_c                   15.5078(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.491(2)
_cell_angle_gamma                90
_cell_volume                     2546.47(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2741
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.22

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.238
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11240
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2246
_reflns_number_gt                1733
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+0.8246P] 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         2246
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.23168(3) 0.92026(4) 0.05678(4) 0.0633(2) Uani 1 1 d . . . . .
C4 C 0.34523(12) 0.90319(15) 0.09941(11) 0.0493(4) Uani 1 1 d . . . . .
C5 C 0.37667(12) 1.10745(15) 0.15510(12) 0.0539(5) Uani 1 1 d . . . . .
C10 C 0.37553(12) 1.13995(17) 0.24125(13) 0.0568(5) Uani 1 1 d . . . . .
C2 C 0.52212(15) 0.69199(19) 0.13463(15) 0.0704(6) Uani 1 1 d . . . . .
C9 C 0.35596(15) 1.2570(2) 0.25832(16) 0.0770(7) Uani 1 1 d . . . . .
H9 H 0.3550 1.2804 0.3156 0.092 Uiso 1 1 calc R U . . .
C6 C 0.35883(16) 1.18995(18) 0.08786(15) 0.0769(6) Uani 1 1 d . . . . .
H6 H 0.3602 1.1678 0.0304 0.092 Uiso 1 1 calc R U . . .
C8 C 0.33803(17) 1.3378(2) 0.1896(2) 0.0921(8) Uani 1 1 d . . . . .
H8 H 0.3251 1.4160 0.2011 0.111 Uiso 1 1 calc R U . . .
C3 C 0.62379(16) 0.6916(2) 0.1737(2) 0.0993(9) Uani 1 1 d . . . . .
H3A H 0.6451 0.7717 0.1856 0.149 Uiso 1 1 calc R U . . .
H3B H 0.6537 0.6560 0.1323 0.149 Uiso 1 1 calc R U . . .
H3C H 0.6377 0.6470 0.2281 0.149 Uiso 1 1 calc R U . . .
C1 C 0.4771(2) 0.5757(2) 0.1099(3) 0.1427(15) Uani 1 1 d . . . . .
H1A H 0.4196 0.5741 0.1261 0.214 Uiso 1 1 calc R U . . .
H1B H 0.5161 0.5137 0.1407 0.214 Uiso 1 1 calc R U . . .
H1C H 0.4665 0.5641 0.0468 0.214 Uiso 1 1 calc R U . . .
C7 C 0.33881(19) 1.3059(2) 0.10522(19) 0.0939(8) Uani 1 1 d . . . . .
H7 H 0.3260 1.3616 0.0596 0.113 Uiso 1 1 calc R U . . .
C11 C 0.3863(2) 1.0779(3) 0.39135(17) 0.1189(11) Uani 1 1 d . . . . .
H11A H 0.4284 1.1402 0.4164 0.178 Uiso 1 1 calc R U . . .
H11B H 0.4004 1.0083 0.4279 0.178 Uiso 1 1 calc R U . . .
H11C H 0.3247 1.1029 0.3888 0.178 Uiso 1 1 calc R U . . .
O1 O 0.39447(10) 1.05140(13) 0.30332(9) 0.0733(4) Uani 1 1 d . . . . .
N2 N 0.38660(12) 0.79703(14) 0.09497(11) 0.0582(4) Uani 1 1 d . . . . .
N3 N 0.40164(13) 0.98910(14) 0.13917(11) 0.0587(4) Uani 1 1 d . . . . .
N1 N 0.48125(11) 0.79072(14) 0.12901(12) 0.0665(5) Uani 1 1 d . . . . .
H2 H 0.3515(14) 0.7417(18) 0.0659(13) 0.066(6) Uiso 1 1 d . . . . .
H3 H 0.4515(14) 0.9721(19) 0.1594(13) 0.062(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.6813(19) . ?
C4 N3 1.333(2) . ?
C4 N2 1.359(2) . ?
C5 C6 1.373(3) . ?
C5 C10 1.390(3) . ?
C5 N3 1.424(2) . ?
C10 O1 1.366(2) . ?
C10 C9 1.392(3) . ?
C2 N1 1.264(2) . ?
C2 C1 1.481(3) . ?
C2 C3 1.497(3) . ?
C9 C8 1.376(3) . ?
C6 C7 1.383(3) . ?
C8 C7 1.360(4) . ?
C11 O1 1.432(3) . ?
N2 N1 1.391(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
N3 C4 N2 114.65(17) . . ?
N3 C4 S1 124.41(14) . . ?
N2 C4 S1 120.94(14) . . ?
C6 C5 C10 120.30(18) . . ?
C6 C5 N3 120.86(18) . . ?
C10 C5 N3 118.75(17) . . ?
O1 C10 C5 115.72(16) . . ?
O1 C10 C9 125.14(19) . . ?
C5 C10 C9 119.14(19) . . ?
N1 C2 C1 125.3(2) . . ?
N1 C2 C3 117.4(2) . . ?
C1 C2 C3 117.2(2) . . ?
C8 C9 C10 119.3(2) . . ?
C5 C6 C7 120.2(2) . . ?
C7 C8 C9 121.5(2) . . ?
C8 C7 C6 119.5(2) . . ?
C10 O1 C11 117.80(18) . . ?
C4 N2 N1 117.65(16) . . ?
C4 N3 C5 126.59(17) . . ?
C2 N1 N2 120.34(17) . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_MethoxyPoly2
_database_code_depnum_ccdc_archive 'CCDC 1862605'
_audit_update_record             
;
2019-01-17 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 N3 O S'
_chemical_formula_sum            'C11 H15 N3 O S'
_chemical_formula_weight         237.32

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.606(2)
_cell_length_b                   8.1378(8)
_cell_length_c                   14.5476(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.510(7)
_cell_angle_gamma                90
_cell_volume                     2522.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1457
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      20.95

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9479
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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             2221
_reflns_number_gt                1550
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+4.2246P] 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         2221
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.42392(5) 0.51978(11) 0.03919(9) 0.0990(4) Uani 1 1 d . . . . .
C2 C 0.56312(12) 0.0348(3) 0.12525(18) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.37123(11) 0.2979(3) 0.16131(17) 0.0422(6) Uani 1 1 d . . . . .
C4 C 0.45029(11) 0.3388(3) 0.09529(18) 0.0468(6) Uani 1 1 d . . . . .
C10 C 0.32134(12) 0.1867(3) 0.12818(19) 0.0499(6) Uani 1 1 d . . . . .
C6 C 0.36900(13) 0.4388(3) 0.2122(2) 0.0564(7) Uani 1 1 d . . . . .
H6 H 0.4027 0.5115 0.2353 0.068 Uiso 1 1 calc R U . . .
C9 C 0.26867(13) 0.2216(4) 0.1438(2) 0.0647(8) Uani 1 1 d . . . . .
H9 H 0.2347 0.1498 0.1207 0.078 Uiso 1 1 calc R U . . .
C3 C 0.57897(14) -0.1321(3) 0.1740(2) 0.0705(9) Uani 1 1 d . . . . .
H3A H 0.6202 -0.1296 0.2294 0.106 Uiso 1 1 calc R U . . .
H3B H 0.5780 -0.2115 0.1245 0.106 Uiso 1 1 calc R U . . .
H3C H 0.5489 -0.1619 0.1992 0.106 Uiso 1 1 calc R U . . .
C1 C 0.60221(13) 0.0998(4) 0.0768(2) 0.0663(8) Uani 1 1 d . . . . .
H1A H 0.5756 0.1383 0.0095 0.099 Uiso 1 1 calc R U . . .
H1B H 0.6290 0.0142 0.0727 0.099 Uiso 1 1 calc R U . . .
H1C H 0.6274 0.1891 0.1167 0.099 Uiso 1 1 calc R U . . .
C7 C 0.31680(15) 0.4720(4) 0.2289(2) 0.0707(9) Uani 1 1 d . . . . .
H7 H 0.3152 0.5668 0.2635 0.085 Uiso 1 1 calc R U . . .
C8 C 0.26727(15) 0.3641(4) 0.1940(2) 0.0730(9) Uani 1 1 d . . . . .
H8 H 0.2320 0.3877 0.2046 0.088 Uiso 1 1 calc R U . . .
C11 C 0.28207(17) -0.0745(4) 0.0500(3) 0.0948(12) Uani 1 1 d . . . . .
H11A H 0.2757 -0.1116 0.1075 0.142 Uiso 1 1 calc R U . . .
H11B H 0.2947 -0.1655 0.0211 0.142 Uiso 1 1 calc R U . . .
H11C H 0.2437 -0.0290 -0.0002 0.142 Uiso 1 1 calc R U . . .
O1 O 0.33012(9) 0.0490(2) 0.08236(15) 0.0682(6) Uani 1 1 d . . . . .
N2 N 0.49985(10) 0.2627(3) 0.08890(17) 0.0507(6) Uani 1 1 d . . . . .
N3 N 0.42481(9) 0.2547(3) 0.14662(16) 0.0459(5) Uani 1 1 d . . . . .
N1 N 0.51679(9) 0.1079(2) 0.13114(15) 0.0476(5) Uani 1 1 d . . . . .
H2 H 0.5178(12) 0.312(3) 0.058(2) 0.065(9) Uiso 1 1 d . . . . .
H3 H 0.4388(11) 0.160(3) 0.1638(19) 0.053(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.669(2) . ?
C2 N1 1.280(3) . ?
C2 C1 1.480(4) . ?
C2 C3 1.503(4) . ?
C5 C6 1.378(3) . ?
C5 C10 1.396(3) . ?
C5 N3 1.415(3) . ?
C4 N3 1.332(3) . ?
C4 N2 1.362(3) . ?
C10 O1 1.365(3) . ?
C10 C9 1.386(4) . ?
C6 C7 1.381(4) . ?
C9 C8 1.379(4) . ?
C7 C8 1.373(4) . ?
C11 O1 1.435(3) . ?
N2 N1 1.383(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_3
_geom_angle_publ_flag
N1 C2 C1 126.3(2) . . ?
N1 C2 C3 115.8(2) . . ?
C1 C2 C3 117.9(2) . . ?
C6 C5 C10 120.2(2) . . ?
C6 C5 N3 122.1(2) . . ?
C10 C5 N3 117.6(2) . . ?
N3 C4 N2 114.4(2) . . ?
N3 C4 S1 124.4(2) . . ?
N2 C4 S1 121.22(19) . . ?
O1 C10 C9 125.7(2) . . ?
O1 C10 C5 114.7(2) . . ?
C9 C10 C5 119.6(3) . . ?
C5 C6 C7 120.1(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C7 C6 119.5(3) . . ?
C7 C8 C9 121.5(3) . . ?
C10 O1 C11 118.1(2) . . ?
C4 N2 N1 118.5(2) . . ?
C4 N3 C5 127.3(2) . . ?
C2 N1 N2 119.1(2) . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_NitroPoly3
_database_code_depnum_ccdc_archive 'CCDC 1871746'
_audit_update_record             
;
2019-01-17 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 N4 O2 S'
_chemical_formula_sum            'C10 H12 N4 O2 S'
_chemical_formula_weight         252.30

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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.1690(12)
_cell_length_b                   4.4889(4)
_cell_length_c                   20.4829(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1210.83(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1859
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      23.52

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15192
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2106
_reflns_number_gt                1374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.960

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+0.0752P] 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_abs_structure_details 
;
 Flack x determined using 506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2106
_refine_ls_number_parameters     164
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.64821(11) 0.8773(4) 0.50665(11) 0.0880(7) Uani 1 1 d . . . . .
C4 C 0.7694(4) 0.9731(13) 0.5188(4) 0.0634(18) Uani 1 1 d . . . . .
C7 C 0.8069(5) 0.3464(17) 0.3509(3) 0.0748(18) Uani 1 1 d . . . . .
H7 H 0.7542 0.2685 0.3259 0.090 Uiso 1 1 calc R U . . .
C5 C 0.8649(4) 0.6627(12) 0.4373(3) 0.0573(14) Uani 1 1 d . . . . .
C6 C 0.7861(5) 0.5402(17) 0.4013(4) 0.0766(19) Uani 1 1 d . . . . .
H6 H 0.7192 0.5888 0.4112 0.092 Uiso 1 1 calc R U . . .
C8 C 0.9053(5) 0.2688(14) 0.3376(3) 0.0671(17) Uani 1 1 d . . . . .
C2 C 0.9011(5) 1.4428(16) 0.6285(3) 0.0660(17) Uani 1 1 d . . . . .
C10 C 0.9635(4) 0.5792(15) 0.4235(3) 0.0679(17) Uani 1 1 d . . . . .
H10 H 1.0164 0.6560 0.4484 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9845(5) 0.3835(17) 0.3734(3) 0.0736(19) Uani 1 1 d . . . . .
H9 H 1.0511 0.3301 0.3640 0.088 Uiso 1 1 calc R U . . .
C3 C 1.0077(5) 1.5443(16) 0.6401(4) 0.084(2) Uani 1 1 d . . . . .
H3A H 1.0509 1.4685 0.6062 0.126 Uiso 1 1 calc R U . . .
H3B H 1.0306 1.4716 0.6817 0.126 Uiso 1 1 calc R U . . .
H3C H 1.0099 1.7581 0.6400 0.126 Uiso 1 1 calc R U . . .
C1 C 0.8202(6) 1.5412(17) 0.6744(4) 0.088(2) Uani 1 1 d . . . . .
H1A H 0.7936 1.3715 0.6973 0.133 Uiso 1 1 calc R U . . .
H1B H 0.7665 1.6357 0.6503 0.133 Uiso 1 1 calc R U . . .
H1C H 0.8481 1.6799 0.7052 0.133 Uiso 1 1 calc R U . . .
N3 N 0.8530(4) 0.8721(11) 0.4885(2) 0.0619(14) Uani 1 1 d . . . . .
N2 N 0.7893(4) 1.1744(13) 0.5665(3) 0.0700(16) Uani 1 1 d . . . . .
N1 N 0.8878(3) 1.2671(12) 0.5787(3) 0.0645(13) Uani 1 1 d . . . . .
N4 N 0.9261(6) 0.0551(13) 0.2844(3) 0.0795(16) Uani 1 1 d . . . . .
O2 O 1.0147(5) -0.0174(12) 0.2755(2) 0.0970(17) Uani 1 1 d . . . . .
O1 O 0.8556(4) -0.0308(13) 0.2514(3) 0.1058(17) Uani 1 1 d . . . . .
H2 H 0.734(4) 1.221(12) 0.588(3) 0.061(18) Uiso 1 1 d . . . . .
H3 H 0.911(4) 0.949(11) 0.499(3) 0.051(16) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.672(6) . ?
C4 N3 1.342(8) . ?
C4 N2 1.356(9) . ?
C7 C8 1.370(9) . ?
C7 C6 1.378(10) . ?
C5 C10 1.380(8) . ?
C5 C6 1.386(9) . ?
C5 N3 1.418(7) . ?
C8 C9 1.375(9) . ?
C8 N4 1.477(8) . ?
C2 N1 1.300(8) . ?
C2 C1 1.489(10) . ?
C2 C3 1.494(9) . ?
C10 C9 1.379(9) . ?
N2 N1 1.385(7) . ?
N4 O1 1.211(8) . ?
N4 O2 1.226(8) . ?

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
N3 C4 N2 113.6(5) . . ?
N3 C4 S1 128.8(6) . . ?
N2 C4 S1 117.6(5) . . ?
C8 C7 C6 119.9(6) . . ?
C10 C5 C6 119.2(6) . . ?
C10 C5 N3 115.8(5) . . ?
C6 C5 N3 125.0(5) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 N4 119.1(7) . . ?
C9 C8 N4 119.8(7) . . ?
N1 C2 C1 125.3(6) . . ?
N1 C2 C3 115.9(6) . . ?
C1 C2 C3 118.8(6) . . ?
C9 C10 C5 120.9(6) . . ?
C8 C9 C10 118.9(6) . . ?
C4 N3 C5 131.1(5) . . ?
C4 N2 N1 120.7(6) . . ?
C2 N1 N2 116.8(5) . . ?
O1 N4 O2 124.2(7) . . ?
O1 N4 C8 118.5(7) . . ?
O2 N4 C8 117.2(7) . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_NitroPoly2
_database_code_depnum_ccdc_archive 'CCDC 1866401'
_audit_update_record             
;
2019-01-17 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H12 N4 O2 S'
_chemical_formula_sum            'C10 H12 N4 O2 S'
_chemical_formula_weight         252.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5101(11)
_cell_length_b                   9.7530(16)
_cell_length_c                   10.3547(19)
_cell_angle_alpha                81.848(12)
_cell_angle_beta                 72.076(13)
_cell_angle_gamma                81.359(13)
_cell_volume                     615.24(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1870
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.15

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6972
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_full        25.036
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             2117
_reflns_number_gt                1505
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0500P)²+0.1354P] 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         2117
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 1.43519(11) 0.19583(7) 0.06138(8) 0.0828(3) Uani 1 1 d . . . . .
C4 C 1.2230(4) 0.1988(2) 0.0029(2) 0.0564(6) Uani 1 1 d . . . . .
C10 C 0.7346(4) 0.4381(2) 0.1473(2) 0.0628(6) Uani 1 1 d . . . . .
H10 H 0.6638 0.4181 0.0879 0.075 Uiso 1 1 calc R U . . .
C5 C 0.9407(4) 0.3726(2) 0.1404(2) 0.0547(6) Uani 1 1 d . . . . .
C2 C 1.0946(4) 0.0574(3) -0.2528(2) 0.0611(6) Uani 1 1 d . . . . .
C8 C 0.7374(4) 0.5626(2) 0.3269(2) 0.0607(6) Uani 1 1 d . . . . .
C9 C 0.6321(4) 0.5324(2) 0.2408(2) 0.0652(6) Uani 1 1 d . . . . .
H9 H 0.4927 0.5750 0.2453 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9439(4) 0.5021(3) 0.3196(3) 0.0802(8) Uani 1 1 d . . . . .
H7 H 1.0152 0.5258 0.3772 0.096 Uiso 1 1 calc R U . . .
C1 C 1.2938(4) -0.0344(3) -0.3198(3) 0.0783(8) Uani 1 1 d . . . . .
H1A H 1.4180 0.0164 -0.3444 0.117 Uiso 1 1 calc R U . . .
H1B H 1.2773 -0.0637 -0.4004 0.117 Uiso 1 1 calc R U . . .
H1C H 1.3140 -0.1147 -0.2578 0.117 Uiso 1 1 calc R U . . .
C3 C 0.9062(4) 0.0726(3) -0.3090(3) 0.0948(9) Uani 1 1 d . . . . .
H3A H 0.7854 0.1272 -0.2528 0.142 Uiso 1 1 calc R U . . .
H3B H 0.8663 -0.0179 -0.3104 0.142 Uiso 1 1 calc R U . . .
H3C H 0.9457 0.1183 -0.4002 0.142 Uiso 1 1 calc R U . . .
C6 C 1.0469(4) 0.4064(3) 0.2277(3) 0.0799(8) Uani 1 1 d . . . . .
H6 H 1.1864 0.3646 0.2240 0.096 Uiso 1 1 calc R U . . .
N2 N 1.2408(3) 0.1209(2) -0.0990(2) 0.0601(5) Uani 1 1 d . . . . .
N1 N 1.0690(3) 0.1277(2) -0.15241(18) 0.0604(5) Uani 1 1 d . . . . .
N3 N 1.0265(3) 0.2761(2) 0.0429(2) 0.0594(5) Uani 1 1 d . . . . .
N4 N 0.6297(4) 0.6624(2) 0.4279(2) 0.0752(6) Uani 1 1 d . . . . .
O2 O 0.4474(4) 0.7158(2) 0.4312(2) 0.1049(7) Uani 1 1 d . . . . .
O1 O 0.7262(4) 0.6874(2) 0.5046(2) 0.1035(7) Uani 1 1 d . . . . .
H2 H 1.351(4) 0.059(3) -0.116(2) 0.076(8) Uiso 1 1 d . . . . .
H3 H 0.940(4) 0.263(2) -0.003(2) 0.067(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.665(2) . ?
C4 N2 1.354(3) . ?
C4 N3 1.360(3) . ?
C10 C9 1.378(3) . ?
C10 C5 1.382(3) . ?
C5 C6 1.393(3) . ?
C5 N3 1.407(3) . ?
C2 N1 1.280(3) . ?
C2 C3 1.492(3) . ?
C2 C1 1.496(3) . ?
C8 C9 1.364(3) . ?
C8 C7 1.369(3) . ?
C8 N4 1.472(3) . ?
C7 C6 1.378(3) . ?
N2 N1 1.382(3) . ?
N4 O2 1.215(3) . ?
N4 O1 1.221(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_3
_geom_angle_publ_flag
N2 C4 N3 113.24(19) . . ?
N2 C4 S1 119.30(17) . . ?
N3 C4 S1 127.43(17) . . ?
C9 C10 C5 121.2(2) . . ?
C10 C5 C6 118.7(2) . . ?
C10 C5 N3 115.95(19) . . ?
C6 C5 N3 125.3(2) . . ?
N1 C2 C3 115.7(2) . . ?
N1 C2 C1 126.7(2) . . ?
C3 C2 C1 117.6(2) . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 N4 120.0(2) . . ?
C7 C8 N4 119.3(2) . . ?
C8 C9 C10 119.3(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C6 C5 119.6(2) . . ?
C4 N2 N1 119.68(19) . . ?
C2 N1 N2 118.09(19) . . ?
C4 N3 C5 132.5(2) . . ?
O2 N4 O1 123.1(2) . . ?
O2 N4 C8 118.0(2) . . ?
O1 N4 C8 119.0(2) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.035

