# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SH3
_database_code_depnum_ccdc_archive 'CCDC 2076194'
loop_
_audit_author_name
_audit_author_address
'Naba Kamal Nath'
;National Institute of Technology Meghalaya
India
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C14 H13 N3 O4 S'
_chemical_formula_sum            'C14 H13 N3 O4 S'
_chemical_formula_weight         319.34
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   11.443(3)
_cell_length_b                   25.579(5)
_cell_length_c                   5.1731(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1514.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.98
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4007
_exptl_crystal_description       plate
_exptl_crystal_F_000             664.8327
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8208
_diffrn_reflns_theta_full        25.1389
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9748
_diffrn_measured_fraction_theta_max 0.9748
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.963
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              30
_reflns_limit_k_min              -29
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_gt                1685
_reflns_number_total             2632
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3819
_refine_diff_density_min         -0.4850
_refine_diff_density_rms         0.0920
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_d_res_high            0.8365
_refine_ls_d_res_low             6.8371
_refine_ls_goodness_of_fit_ref   1.0407
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.0407
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0919P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1811
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.30506(12) 0.48698(5) 0.2775(3) 0.0598(4) Uani 1.000000 .
O1 O 0.2874(4) 0.53922(14) 0.3764(9) 0.0811(14) Uani 1.000000 .
N1 N 0.4014(4) 0.46290(18) 0.4728(10) 0.0650(14) Uani 1.000000 .
C1 C -0.1595(5) 0.3768(3) 0.3729(16) 0.094(3) Uani 1.000000 .
H1a H -0.2155(11) 0.3980(11) 0.283(9) 0.142(4) Uiso 1.000000 GR
H1b H -0.1573(13) 0.3426(9) 0.297(9) 0.142(4) Uiso 1.000000 GR
H1c H -0.1817(19) 0.3740(18) 0.5513(16) 0.142(4) Uiso 1.000000 GR
O2 O 0.3438(4) 0.47872(19) 0.0207(8) 0.0827(14) Uani 1.000000 .
N2 N 0.4307(4) 0.41014(17) 0.4284(9) 0.0582(12) Uani 1.000000 .
C2 C -0.0391(5) 0.4019(2) 0.3539(12) 0.0577(15) Uani 1.000000 .
N3 N 0.7445(5) 0.2428(3) 0.8617(11) 0.0875(18) Uani 1.000000 .
O3 O 0.8018(6) 0.2740(3) 0.9775(12) 0.155(3) Uani 1.000000 .
C3 C 0.0357(5) 0.38973(19) 0.1622(12) 0.0607(15) Uani 1.000000 .
H3 H 0.0150(5) 0.36432(19) 0.0421(12) 0.0729(18) Uiso 1.000000 R
C4 C 0.1429(5) 0.41440(19) 0.1411(11) 0.0550(14) Uani 1.000000 .
H4 H 0.1938(5) 0.40535(19) 0.0083(11) 0.0660(16) Uiso 1.000000 R
O4 O 0.7602(5) 0.1963(2) 0.8688(11) 0.114(2) Uani 1.000000 .
C5 C 0.1736(4) 0.45172(18) 0.3139(10) 0.0462(12) Uani 1.000000 .
C6 C 0.1015(5) 0.4649(2) 0.5131(10) 0.0565(14) Uani 1.000000 .
H6 H 0.1230(5) 0.4903(2) 0.6327(10) 0.0678(17) Uiso 1.000000 R
C7 C -0.0057(5) 0.4391(2) 0.5321(11) 0.0602(15) Uani 1.000000 .
H7 H -0.0557(5) 0.4471(2) 0.6681(11) 0.0723(18) Uiso 1.000000 R
C8 C 0.4901(4) 0.3890(2) 0.6063(11) 0.0593(15) Uani 1.000000 .
H8 H 0.5093(4) 0.4074(2) 0.7553(11) 0.0711(18) Uiso 1.000000 R
C9 C 0.5282(4) 0.3342(2) 0.5715(10) 0.0553(15) Uani 1.000000 .
C10 C 0.6135(4) 0.3138(2) 0.7310(10) 0.0564(14) Uani 1.000000 .
H10 H 0.6459(4) 0.3343(2) 0.8610(10) 0.0677(17) Uiso 1.000000 R
C11 C 0.6504(5) 0.2632(2) 0.6976(10) 0.0588(16) Uani 1.000000 .
C12 C 0.6039(6) 0.2315(2) 0.5123(13) 0.0752(19) Uani 1.000000 .
H12 H 0.6292(6) 0.1972(2) 0.4946(13) 0.090(2) Uiso 1.000000 R
C13 C 0.5191(6) 0.2512(3) 0.3526(13) 0.084(2) Uani 1.000000 .
H13 H 0.4866(6) 0.2300(3) 0.2256(13) 0.101(3) Uiso 1.000000 R
C14 C 0.4816(5) 0.3021(2) 0.3787(12) 0.0670(16) Uani 1.000000 .
H14 H 0.4250(5) 0.3153(2) 0.2672(12) 0.080(2) Uiso 1.000000 R
H1 H 0.392(5) 0.4706(18) 0.684(12) 0.059(16) Uiso 1.000000 .


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 1.445(4) . ?
S1 N1 1.618(5) . ?
S1 O2 1.416(4) . ?
S1 C5 1.764(5) . ?
N1 N2 1.409(6) . ?
N1 H1 1.12(6) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.523(8) . ?
N2 C8 1.266(7) . ?
C2 C3 1.346(8) . ?
C2 C7 1.378(8) . ?
N3 O3 1.194(7) . ?
N3 O4 1.205(7) . ?
N3 C11 1.466(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(7) . ?
C5 C6 1.363(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.480(8) . ?
C9 C10 1.380(7) . ?
C9 C14 1.396(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(8) . ?
C11 C12 1.363(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(9) . ?
C14 H14 0.9300 . ?

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 S1 O1 103.1(3) . . ?
O2 S1 O1 120.9(3) . . ?
O2 S1 N1 108.4(3) . . ?
C5 S1 O1 108.4(2) . . ?
C5 S1 N1 108.7(2) . . ?
C5 S1 O2 106.9(3) . . ?
N2 N1 S1 115.1(4) . . ?
H1 N1 S1 119(3) . . ?
H1 N1 N2 111(2) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C8 N2 N1 114.7(5) . . ?
C3 C2 C1 121.7(5) . . ?
C7 C2 C1 119.9(6) . . ?
C7 C2 C3 118.4(5) . . ?
O4 N3 O3 124.2(6) . . ?
C11 N3 O3 117.2(5) . . ?
C11 N3 O4 118.6(6) . . ?
H3 C3 C2 119.5(3) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5(4) . . ?
H4 C4 C3 120.0(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0(3) . . ?
C4 C5 S1 120.8(4) . . ?
C6 C5 S1 118.1(4) . . ?
C6 C5 C4 121.1(5) . . ?
H6 C6 C5 121.0(3) . . ?
C7 C6 C5 117.9(5) . . ?
C7 C6 H6 121.0(3) . . ?
C6 C7 C2 121.5(5) . . ?
H7 C7 C2 119.2(3) . . ?
H7 C7 C6 119.2(3) . . ?
H8 C8 N2 120.8(3) . . ?
C9 C8 N2 118.4(5) . . ?
C9 C8 H8 120.8(3) . . ?
C10 C9 C8 119.6(5) . . ?
C14 C9 C8 122.0(5) . . ?
C14 C9 C10 118.4(5) . . ?
H10 C10 C9 120.1(3) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1(3) . . ?
C10 C11 N3 119.2(5) . . ?
C12 C11 N3 118.9(5) . . ?
C12 C11 C10 121.9(5) . . ?
H12 C12 C11 120.6(4) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12 120.6(4) . . ?
H13 C13 C12 119.7(4) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7(3) . . ?
C13 C14 C9 120.3(5) . . ?
H14 C14 C9 119.8(3) . . ?
H14 C14 C13 119.8(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SH1
_database_code_depnum_ccdc_archive 'CCDC 2076195'
loop_
_audit_author_name
_audit_author_address
'Naba Kamal Nath'
;National Institute of Technology Meghalaya
India
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C14 H14 N2 O2 S'
_chemical_formula_sum            'C14 H14 N2 O2 S'
_chemical_formula_weight         274.35
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.540(5)
_cell_length_b                   5.320(2)
_cell_length_c                   22.800(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.001(12)
_cell_angle_gamma                90
_cell_volume                     1378.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4039
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3219
_exptl_crystal_description       block
_exptl_crystal_F_000             576.7401
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14369
_diffrn_reflns_theta_full        24.9253
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9063
_diffrn_measured_fraction_theta_max 0.9063
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1596
_reflns_number_total             2185
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3456
_refine_diff_density_min         -0.3994
_refine_diff_density_rms         0.0829
_refine_ls_d_res_high            0.8432
_refine_ls_d_res_low             8.7860
_refine_ls_goodness_of_fit_ref   1.0617
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.0617
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1154
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C1(H1a,H1b,H1c)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C6(H6), C7(H7), C3(H3), C10(H10), C14(H14), C12(H12),
 C11(H11), C13(H13)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.28754(6) 0.86253(13) 0.25533(3) 0.0436(3) Uani 1.000000 .
O1 O 0.23864(16) 0.7707(4) 0.19762(7) 0.0570(6) Uani 1.000000 .
O2 O 0.33512(17) 1.1092(3) 0.26247(9) 0.0593(6) Uani 1.000000 .
N2 N 0.45290(18) 0.6988(4) 0.33676(10) 0.0454(6) Uani 1.000000 .
N1 N 0.3939(2) 0.6662(5) 0.27835(10) 0.0473(6) Uani 1.000000 .
C5 C 0.1812(2) 0.8362(5) 0.30142(10) 0.0365(6) Uani 1.000000 .
C9 C 0.5888(2) 0.5204(5) 0.41712(12) 0.0411(7) Uani 1.000000 .
C4 C 0.1756(2) 1.0126(5) 0.34492(12) 0.0452(7) Uani 1.000000 .
H4 H 0.2298(2) 1.1435(5) 0.35098(12) 0.0542(8) Uiso 1.000000 R
C8 C 0.5185(2) 0.5172(5) 0.35723(12) 0.0441(7) Uani 1.000000 .
H8 H 0.5220(2) 0.3766(5) 0.33336(12) 0.0529(8) Uiso 1.000000 R
C6 C 0.1017(2) 0.6406(5) 0.29331(11) 0.0457(7) Uani 1.000000 .
H6 H 0.1056(2) 0.5199(5) 0.26418(11) 0.0548(8) Uiso 1.000000 R
C2 C 0.0084(2) 0.8009(6) 0.37166(13) 0.0510(8) Uani 1.000000 .
C7 C 0.0167(2) 0.6250(6) 0.32853(12) 0.0520(8) Uani 1.000000 .
H7 H -0.0365(2) 0.4922(6) 0.32302(12) 0.0624(9) Uiso 1.000000 R
C3 C 0.0893(3) 0.9940(5) 0.37945(12) 0.0535(8) Uani 1.000000 .
H3 H 0.0855(3) 1.1143(5) 0.40865(12) 0.0642(9) Uiso 1.000000 R
C10 C 0.6673(2) 0.3259(5) 0.43412(12) 0.0509(7) Uani 1.000000 .
H10 H 0.6754(2) 0.1986(5) 0.40717(12) 0.0610(9) Uiso 1.000000 R
C14 C 0.5787(2) 0.7081(5) 0.45815(13) 0.0533(8) Uani 1.000000 .
H14 H 0.5272(2) 0.8413(5) 0.44750(13) 0.0639(9) Uiso 1.000000 R
C12 C 0.7214(3) 0.5046(6) 0.53083(13) 0.0566(8) Uani 1.000000 .
H12 H 0.7653(3) 0.4992(6) 0.56911(13) 0.0679(9) Uiso 1.000000 R
C11 C 0.7337(3) 0.3191(6) 0.49071(13) 0.0580(8) Uani 1.000000 .
H11 H 0.7866(3) 0.1886(6) 0.50155(13) 0.0695(10) Uiso 1.000000 R
C13 C 0.6444(3) 0.6983(6) 0.51437(14) 0.0609(8) Uani 1.000000 .
H13 H 0.6365(3) 0.8246(6) 0.54161(14) 0.0731(10) Uiso 1.000000 R
C1 C -0.0877(3) 0.7842(8) 0.40881(16) 0.0926(13) Uani 1.000000 .
H1a H -0.0801(3) 0.9216(8) 0.43653(16) 0.1389(19) Uiso 1.000000 R
H1b H -0.1630(3) 0.7925(8) 0.38328(16) 0.1389(19) Uiso 1.000000 R
H1c H -0.0809(3) 0.6281(8) 0.43025(16) 0.1389(19) Uiso 1.000000 R
H1 H 0.378(3) 0.525(6) 0.2674(13) 0.058(10) Uiso 1.000000 .


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 1.4248(19) . ?
S1 O2 1.421(2) . ?
S1 N1 1.627(2) . ?
S1 C5 1.754(3) . ?
N2 N1 1.397(3) . ?
N2 C8 1.266(3) . ?
N1 H1 0.80(3) . ?
C5 C4 1.375(4) . ?
C5 C6 1.379(4) . ?
C9 C8 1.462(4) . ?
C9 C10 1.385(4) . ?
C9 C14 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(4) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.374(4) . ?
C2 C7 1.373(4) . ?
C2 C3 1.379(4) . ?
C2 C1 1.510(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(4) . ?
C12 C13 1.370(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.37(12) . . ?
N1 S1 O1 103.51(12) . . ?
N1 S1 O2 107.51(13) . . ?
C5 S1 O1 108.66(12) . . ?
C5 S1 O2 107.55(12) . . ?
C5 S1 N1 108.79(12) . . ?
C8 N2 N1 114.7(2) . . ?
N2 N1 S1 116.31(19) . . ?
H1 N1 S1 112(2) . . ?
H1 N1 N2 117(2) . . ?
C4 C5 S1 120.2(2) . . ?
C6 C5 S1 119.9(2) . . ?
C6 C5 C4 119.9(2) . . ?
C10 C9 C8 118.8(2) . . ?
C14 C9 C8 122.7(2) . . ?
C14 C9 C10 118.4(2) . . ?
H4 C4 C5 120.22(16) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.22(17) . . ?
C9 C8 N2 122.3(3) . . ?
H8 C8 N2 118.83(16) . . ?
H8 C8 C9 118.83(15) . . ?
H6 C6 C5 120.22(15) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.22(16) . . ?
C3 C2 C7 118.1(3) . . ?
C1 C2 C7 120.7(3) . . ?
C1 C2 C3 121.2(3) . . ?
C2 C7 C6 121.5(3) . . ?
H7 C7 C6 119.23(16) . . ?
H7 C7 C2 119.23(17) . . ?
C2 C3 C4 121.4(3) . . ?
H3 C3 C4 119.30(17) . . ?
H3 C3 C2 119.30(17) . . ?
H10 C10 C9 119.67(16) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.67(17) . . ?
H14 C14 C9 119.81(16) . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.81(18) . . ?
C11 C12 H12 120.13(17) . . ?
C13 C12 H12 120.13(18) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C11 C10 120.0(3) . . ?
H11 C11 C10 119.99(17) . . ?
H11 C11 C12 119.99(17) . . ?
C12 C13 C14 120.7(3) . . ?
H13 C13 C14 119.63(18) . . ?
H13 C13 C12 119.63(18) . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?


# start Validation Reply Form
_vrf_PLAT029_SH1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.906 Why?  
RESPONSE: Poorly diffracting crystal 
;
# end Validation Reply Form_olex2_submission_special_instructions  'No special instructions were received'

####################################################################### 
# 
# 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_SH2
_database_code_depnum_ccdc_archive 'CCDC 2076196'
loop_
_audit_author_name
_audit_author_address
'Naba Kamal Nath'
;National Institute of Technology Meghalaya
India
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C14 H13 N3 O4 S'
_chemical_formula_sum            'C14 H13 N3 O4 S'
_chemical_formula_weight         319.34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   5.6676(3)
_cell_length_b                   10.5227(5)
_cell_length_c                   12.1824(6)
_cell_angle_alpha                93.860(2)
_cell_angle_beta                 94.947(2)
_cell_angle_gamma                98.214(2)
_cell_volume                     714.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296.15
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.04
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0498 before and 0.0347 after correction.
The Ratio of minimum to maximum transmission is 0.9565.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4851
_exptl_crystal_description       plate
_exptl_crystal_F_000             332.4164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15815
_diffrn_reflns_theta_full        25.0349
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9921
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2322
_reflns_number_total             2511
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.2802
_refine_diff_density_min         -0.3250
_refine_diff_density_rms         0.0443
_refine_ls_d_res_high            0.8398
_refine_ls_d_res_low             5.5830
_refine_ls_goodness_of_fit_ref   0.9873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      0.9873
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+0.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1106
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.70815(6) 0.42315(3) 0.72387(3) 0.03304(17) Uani 1.000000 .
O1 O 0.7821(2) 0.55678(11) 0.75720(10) 0.0460(3) Uani 1.000000 .
N1 N 0.5114(3) 0.42406(13) 0.61701(11) 0.0348(3) Uani 1.000000 .
C1 C 0.1693(4) 0.1748(2) 1.08001(17) 0.0641(6) Uani 1.000000 .
H1a H 0.0049(8) 0.1878(15) 1.0699(9) 0.0962(9) Uiso 1.000000 GR
H1b H 0.178(3) 0.0842(4) 1.0753(9) 0.0962(9) Uiso 1.000000 GR
H1c H 0.240(2) 0.2131(12) 1.15127(18) 0.0962(9) Uiso 1.000000 GR
O2 O 0.8783(2) 0.34363(12) 0.69228(10) 0.0438(3) Uani 1.000000 .
N2 N 0.4139(2) 0.30575(11) 0.56377(10) 0.0320(3) Uani 1.000000 .
C2 C 0.3040(3) 0.23658(17) 0.99138(14) 0.0453(4) Uani 1.000000 .
N3 N -0.2064(2) 0.28011(13) 0.33223(12) 0.0391(3) Uani 1.000000 .
O3 O -0.2012(2) 0.36576(13) 0.40558(11) 0.0517(3) Uani 1.000000 .
C3 C 0.2496(3) 0.35045(19) 0.95211(16) 0.0495(4) Uani 1.000000 .
H3 H 0.1281(3) 0.38881(19) 0.98114(16) 0.0594(5) Uiso 1.000000 R
C4 C 0.3712(3) 0.40837(17) 0.87103(15) 0.0443(4) Uani 1.000000 .
H4 H 0.3326(3) 0.48493(17) 0.84564(15) 0.0532(5) Uiso 1.000000 R
O4 O -0.3179(3) 0.27962(15) 0.24183(13) 0.0698(5) Uani 1.000000 .
C5 C 0.5521(3) 0.35058(15) 0.82795(12) 0.0334(3) Uani 1.000000 .
C6 C 0.6114(3) 0.23760(17) 0.86573(16) 0.0476(4) Uani 1.000000 .
H6 H 0.7327(3) 0.19920(17) 0.83652(16) 0.0571(5) Uiso 1.000000 R
C7 C 0.4878(4) 0.18232(19) 0.94768(17) 0.0549(5) Uani 1.000000 .
H7 H 0.5291(4) 0.10681(19) 0.97419(17) 0.0658(6) Uiso 1.000000 R
C8 C 0.2394(3) 0.30826(14) 0.49120(12) 0.0321(3) Uani 1.000000 .
H8 H 0.1789(3) 0.38455(14) 0.48023(12) 0.0385(4) Uiso 1.000000 R
C9 C 0.1354(3) 0.18825(14) 0.42508(12) 0.0299(3) Uani 1.000000 .
C10 C -0.0730(3) 0.17278(15) 0.35149(13) 0.0320(3) Uani 1.000000 .
C11 C -0.1631(3) 0.05689(17) 0.29196(14) 0.0398(4) Uani 1.000000 .
H11 H -0.3016(3) 0.05023(17) 0.24374(14) 0.0477(5) Uiso 1.000000 R
C12 C -0.0474(3) -0.04883(16) 0.30423(15) 0.0431(4) Uani 1.000000 .
H12 H -0.1097(3) -0.12776(16) 0.26625(15) 0.0517(5) Uiso 1.000000 R
C13 C 0.1625(3) -0.03596(16) 0.37374(15) 0.0437(4) Uani 1.000000 .
H13 H 0.2438(3) -0.10614(16) 0.38120(15) 0.0524(5) Uiso 1.000000 R
C14 C 0.2514(3) 0.07979(16) 0.43174(14) 0.0391(4) Uani 1.000000 .
H14 H 0.3940(3) 0.08641(16) 0.47713(14) 0.0469(5) Uiso 1.000000 R
H1 H 0.430(4) 0.476(2) 0.6190(17) 0.048(6) Uiso 1.000000 .


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 1.4294(12) . ?
S1 N1 1.6410(14) . ?
S1 O2 1.4246(12) . ?
S1 C5 1.7618(16) . ?
N1 N2 1.3816(18) . ?
N1 H1 0.77(2) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.505(3) . ?
N2 C8 1.273(2) . ?
C2 C3 1.384(3) . ?
C2 C7 1.386(3) . ?
N3 O3 1.2211(19) . ?
N3 O4 1.2208(19) . ?
N3 C10 1.467(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(2) . ?
C5 C6 1.378(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.470(2) . ?
C9 C10 1.403(2) . ?
C9 C14 1.400(2) . ?
C10 C11 1.383(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(2) . ?
C14 H14 0.9300 . ?

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 S1 O1 103.56(7) . . ?
O2 S1 O1 120.48(7) . . ?
O2 S1 N1 107.91(7) . . ?
C5 S1 O1 109.01(7) . . ?
C5 S1 N1 106.83(7) . . ?
C5 S1 O2 108.25(7) . . ?
N2 N1 S1 116.68(10) . . ?
H1 N1 S1 117.2(16) . . ?
H1 N1 N2 117.1(16) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C8 N2 N1 114.99(12) . . ?
C3 C2 C1 120.86(19) . . ?
C7 C2 C1 121.13(18) . . ?
C7 C2 C3 118.00(16) . . ?
O4 N3 O3 122.80(14) . . ?
C10 N3 O3 119.55(13) . . ?
C10 N3 O4 117.65(14) . . ?
H3 C3 C2 119.18(11) . . ?
C4 C3 C2 121.63(17) . . ?
C4 C3 H3 119.18(11) . . ?
H4 C4 C3 120.55(11) . . ?
C5 C4 C3 118.90(16) . . ?
C5 C4 H4 120.55(10) . . ?
C4 C5 S1 119.41(12) . . ?
C6 C5 S1 119.72(13) . . ?
C6 C5 C4 120.87(15) . . ?
H6 C6 C5 120.53(10) . . ?
C7 C6 C5 118.94(17) . . ?
C7 C6 H6 120.53(11) . . ?
C6 C7 C2 121.64(17) . . ?
H7 C7 C2 119.18(11) . . ?
H7 C7 C6 119.18(11) . . ?
H8 C8 N2 120.65(8) . . ?
C9 C8 N2 118.69(13) . . ?
C9 C8 H8 120.65(8) . . ?
C10 C9 C8 125.07(13) . . ?
C14 C9 C8 119.26(14) . . ?
C14 C9 C10 115.65(14) . . ?
C9 C10 N3 121.53(14) . . ?
C11 C10 N3 116.07(14) . . ?
C11 C10 C9 122.40(14) . . ?
H11 C11 C10 120.05(9) . . ?
C12 C11 C10 119.91(15) . . ?
C12 C11 H11 120.05(10) . . ?
H12 C12 C11 120.40(10) . . ?
C13 C12 C11 119.19(16) . . ?
C13 C12 H12 120.40(10) . . ?
H13 C13 C12 119.81(10) . . ?
C14 C13 C12 120.38(15) . . ?
C14 C13 H13 119.81(10) . . ?
C13 C14 C9 122.40(15) . . ?
H14 C14 C9 118.80(9) . . ?
H14 C14 C13 118.80(10) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SH4
_database_code_depnum_ccdc_archive 'CCDC 2076197'
loop_
_audit_author_name
_audit_author_address
'Naba Kamal Nath'
;National Institute of Technology Meghalaya
India
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2019-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C14 H13 N3 O4 S'
_chemical_formula_sum            'C14 H13 N3 O4 S'
_chemical_formula_weight         319.34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   20.0412(9)
_cell_length_b                   10.2280(5)
_cell_length_c                   15.0199(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.816(3)
_cell_angle_gamma                90
_cell_volume                     3002.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.43
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4130
_exptl_crystal_description       needle
_exptl_crystal_F_000             1329.6654
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            63436
_diffrn_reflns_theta_full        25.1740
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3816
_reflns_number_total             5362
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3262
_refine_diff_density_min         -0.4565
_refine_diff_density_rms         0.0792
_refine_ls_d_res_high            0.8354
_refine_ls_d_res_low             9.7710
_refine_ls_goodness_of_fit_ref   1.0714
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.0714
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1133
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3a), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C12(H12),
  C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C16(H16)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.54521(10) 0.1611(2) 0.69300(14) 0.0721(6) Uani 1.000000 .
N1 N 0.48712(12) 0.1231(3) 0.66787(16) 0.0598(6) Uani 1.000000 .
C1 C 0.43273(12) 0.2174(3) 0.63133(16) 0.0453(6) Uani 1.000000 .
O2 O 0.47184(12) 0.0091(2) 0.6721(2) 0.1257(12) Uani 1.000000 .
N2 N 0.21740(10) 0.47205(19) 0.52206(13) 0.0446(5) Uani 1.000000 .
C2 C 0.45072(12) 0.3440(3) 0.61845(18) 0.0508(6) Uani 1.000000 .
H2 H 0.49626(12) 0.3702(3) 0.63408(18) 0.0610(8) Uiso 1.000000 R
O3 O 0.05533(9) 0.61516(18) 0.39870(13) 0.0636(5) Uani 1.000000 .
N3 N 0.17184(10) 0.5641(2) 0.47516(17) 0.0507(6) Uani 1.000000 .
C3 C 0.39992(12) 0.4315(3) 0.58186(18) 0.0511(7) Uani 1.000000 .
H3a H 0.41132(12) 0.5176(3) 0.57191(18) 0.0613(8) Uiso 1.000000 R
O4 O 0.07995(8) 0.54456(17) 0.55968(11) 0.0516(4) Uani 1.000000 .
N4 N 0.40985(12) 1.3873(2) 0.36195(16) 0.0599(6) Uani 1.000000 .
C4 C 0.33179(11) 0.3929(2) 0.55960(16) 0.0419(6) Uani 1.000000 .
N5 N 0.20923(10) 0.89698(19) 0.25231(13) 0.0428(5) Uani 1.000000 .
O5 O 0.39374(11) 1.5013(2) 0.36915(16) 0.0788(6) Uani 1.000000 .
C5 C 0.31550(12) 0.2640(2) 0.57474(17) 0.0482(6) Uani 1.000000 .
H5 H 0.27000(12) 0.2374(2) 0.56073(17) 0.0579(7) Uiso 1.000000 R
O6 O 0.46882(11) 1.3482(2) 0.37864(18) 0.0919(8) Uani 1.000000 .
N6 N 0.15508(11) 0.8126(2) 0.21820(15) 0.0459(5) Uani 1.000000 .
C6 C 0.36585(12) 0.1757(2) 0.61014(18) 0.0509(6) Uani 1.000000 .
H6 H 0.35499(12) 0.0891(2) 0.61964(18) 0.0611(8) Uiso 1.000000 R
C7 C 0.27920(12) 0.4875(2) 0.51810(17) 0.0456(6) Uani 1.000000 .
H7 H 0.29153(12) 0.5603(2) 0.48828(17) 0.0547(7) Uiso 1.000000 R
O7 O 0.21387(9) 0.62644(17) 0.30578(12) 0.0585(5) Uani 1.000000 .
C8 C 0.07784(11) 0.3665(2) 0.43846(16) 0.0425(6) Uani 1.000000 .
O8 O 0.12058(9) 0.59079(18) 0.16976(14) 0.0693(6) Uani 1.000000 .
C9 C 0.08290(14) 0.2721(3) 0.50458(18) 0.0573(7) Uani 1.000000 .
H9 H 0.09195(14) 0.2953(3) 0.56595(18) 0.0688(8) Uiso 1.000000 R
S9 S 0.09064(3) 0.53177(6) 0.46935(4) 0.04537(18) Uani 1.000000 .
C10 C 0.07448(15) 0.1428(3) 0.4794(2) 0.0665(8) Uani 1.000000 .
H10 H 0.07882(15) 0.0791(3) 0.5245(2) 0.0798(10) Uiso 1.000000 R
S10 S 0.17994(3) 0.66038(6) 0.21458(5) 0.04836(19) Uani 1.000000 .
C11 C 0.05993(13) 0.1054(3) 0.3899(2) 0.0618(8) Uani 1.000000 .
C13 C 0.06372(14) 0.3321(3) 0.34769(18) 0.0611(8) Uani 1.000000 .
H13 H 0.06063(14) 0.3956(3) 0.30265(18) 0.0733(9) Uiso 1.000000 R
C12 C 0.05427(15) 0.2024(3) 0.3247(2) 0.0731(9) Uani 1.000000 .
H12 H 0.04373(15) 0.1792(3) 0.2633(2) 0.0877(11) Uiso 1.000000 R
C17 C 0.32084(13) 1.0729(2) 0.29540(17) 0.0498(6) Uani 1.000000 .
H17 H 0.33154(13) 0.9852(2) 0.28985(17) 0.0598(8) Uiso 1.000000 R
C18 C 0.25283(12) 1.1128(2) 0.27340(16) 0.0420(6) Uani 1.000000 .
C19 C 0.23773(13) 1.2441(2) 0.28060(18) 0.0502(6) Uani 1.000000 .
H19 H 0.19245(13) 1.2719(2) 0.26505(18) 0.0602(8) Uiso 1.000000 R
C20 C 0.28880(13) 1.3336(2) 0.31037(17) 0.0513(7) Uani 1.000000 .
H20 H 0.27854(13) 1.4216(2) 0.31544(17) 0.0616(8) Uiso 1.000000 R
C21 C 0.19780(12) 1.0186(2) 0.24079(16) 0.0443(6) Uani 1.000000 .
H21 H 0.15452(12) 1.0479(2) 0.21168(16) 0.0532(7) Uiso 1.000000 R
C22 C 0.24106(12) 0.6582(2) 0.14750(16) 0.0433(6) Uani 1.000000 .
C23 C 0.30833(13) 0.6916(2) 0.18571(16) 0.0466(6) Uani 1.000000 .
H23 H 0.32193(13) 0.7093(2) 0.24783(16) 0.0559(7) Uiso 1.000000 R
C24 C 0.35467(13) 0.6981(2) 0.13096(17) 0.0491(6) Uani 1.000000 .
H24 H 0.39970(13) 0.7214(2) 0.15655(17) 0.0589(8) Uiso 1.000000 R
C25 C 0.33600(14) 0.6709(2) 0.03875(18) 0.0521(7) Uani 1.000000 .
C26 C 0.26897(15) 0.6365(3) 0.00225(18) 0.0609(7) Uani 1.000000 .
H26 H 0.25571(15) 0.6166(3) -0.05958(18) 0.0730(9) Uiso 1.000000 R
C27 C 0.22126(14) 0.6310(3) 0.05566(18) 0.0571(7) Uani 1.000000 .
H27 H 0.17608(14) 0.6090(3) 0.02985(18) 0.0685(9) Uiso 1.000000 R
C28 C 0.38777(17) 0.6778(3) -0.0201(2) 0.0800(10) Uani 1.000000 .
H28a H 0.4034(9) 0.5912(4) -0.0294(13) 0.1199(15) Uiso 1.000000 GR
H28b H 0.3670(4) 0.716(2) -0.0780(6) 0.1199(15) Uiso 1.000000 GR
H28c H 0.4259(6) 0.7304(19) 0.0097(8) 0.1199(15) Uiso 1.000000 GR
C16 C 0.37232(13) 1.1616(2) 0.32522(18) 0.0516(7) Uani 1.000000 .
H16 H 0.41781(13) 1.1351(2) 0.34020(18) 0.0619(8) Uiso 1.000000 R
C15 C 0.35510(12) 1.2909(2) 0.33246(16) 0.0451(6) Uani 1.000000 .
C14 C 0.04955(18) -0.0365(3) 0.3634(3) 0.0988(12) Uani 1.000000 .
H14a H 0.0550(14) -0.0480(5) 0.3019(7) 0.1481(19) Uiso 1.000000 GR
H14b H 0.0827(9) -0.0888(4) 0.4040(12) 0.1481(19) Uiso 1.000000 GR
H14c H 0.0043(5) -0.0630(8) 0.3673(18) 0.1481(19) Uiso 1.000000 GR
H3 H 0.1785(13) 0.586(3) 0.4246(18) 0.054(9) Uiso 1.000000 .
H6a H 0.1273(13) 0.837(3) 0.1711(18) 0.058(9) Uiso 1.000000 .


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
O1 N1 1.206(3) . ?
N1 C1 1.468(3) . ?
N1 O2 1.211(3) . ?
C1 C2 1.369(3) . ?
C1 C6 1.375(3) . ?
N2 N3 1.390(3) . ?
N2 C7 1.263(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
O3 S9 1.4217(18) . ?
N3 S9 1.644(2) . ?
N3 H3 0.83(3) . ?
C3 H3a 0.9300 . ?
C3 C4 1.389(3) . ?
O4 S9 1.4257(17) . ?
N4 O5 1.221(3) . ?
N4 O6 1.220(3) . ?
N4 C15 1.469(3) . ?
C4 C5 1.389(3) . ?
C4 C7 1.464(3) . ?
N5 N6 1.392(3) . ?
N5 C21 1.270(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(3) . ?
N6 S10 1.639(2) . ?
N6 H6a 0.83(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O7 S10 1.4304(18) . ?
C8 C9 1.373(3) . ?
C8 S9 1.756(2) . ?
C8 C13 1.375(3) . ?
O8 S10 1.4212(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(4) . ?
S10 C22 1.750(3) . ?
C11 C12 1.381(4) . ?
C11 C14 1.507(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C17 C16 1.373(3) . ?
C18 C19 1.386(3) . ?
C18 C21 1.465(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(3) . ?
C20 H20 0.9300 . ?
C20 C15 1.368(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(3) . ?
C22 C27 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 C26 1.379(4) . ?
C25 C28 1.506(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9300 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.377(3) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 O1 119.4(2) . . ?
O2 N1 O1 122.1(2) . . ?
O2 N1 C1 118.5(2) . . ?
C2 C1 N1 118.5(2) . . ?
C6 C1 N1 119.1(2) . . ?
C6 C1 C2 122.3(2) . . ?
C7 N2 N3 115.6(2) . . ?
H2 C2 C1 120.75(15) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.75(15) . . ?
S9 N3 N2 114.95(17) . . ?
H3 N3 N2 115.0(18) . . ?
H3 N3 S9 111.4(18) . . ?
H3a C3 C2 119.60(15) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3a 119.60(15) . . ?
O6 N4 O5 123.9(2) . . ?
C15 N4 O5 118.3(2) . . ?
C15 N4 O6 117.8(2) . . ?
C5 C4 C3 119.0(2) . . ?
C7 C4 C3 119.4(2) . . ?
C7 C4 C5 121.6(2) . . ?
C21 N5 N6 117.1(2) . . ?
H5 C5 C4 119.68(14) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.68(14) . . ?
S10 N6 N5 112.53(16) . . ?
H6a N6 N5 116.4(18) . . ?
H6a N6 S10 114.0(18) . . ?
C5 C6 C1 118.7(2) . . ?
H6 C6 C1 120.63(15) . . ?
H6 C6 C5 120.63(14) . . ?
C4 C7 N2 121.2(2) . . ?
H7 C7 N2 119.40(15) . . ?
H7 C7 C4 119.40(13) . . ?
S9 C8 C9 120.19(19) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 S9 119.6(2) . . ?
H9 C9 C8 120.26(15) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.26(17) . . ?
N3 S9 O3 103.99(12) . . ?
O4 S9 O3 120.02(11) . . ?
O4 S9 N3 106.68(11) . . ?
C8 S9 O3 111.15(11) . . ?
C8 S9 N3 107.01(11) . . ?
C8 S9 O4 107.20(11) . . ?
H10 C10 C9 119.11(17) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.11(19) . . ?
O7 S10 N6 106.38(11) . . ?
O8 S10 N6 105.23(12) . . ?
O8 S10 O7 120.15(12) . . ?
C22 S10 N6 106.72(11) . . ?
C22 S10 O7 107.67(11) . . ?
C22 S10 O8 109.90(12) . . ?
C12 C11 C10 117.6(3) . . ?
C14 C11 C10 121.1(3) . . ?
C14 C11 C12 121.3(3) . . ?
H13 C13 C8 120.55(17) . . ?
C12 C13 C8 118.9(3) . . ?
C12 C13 H13 120.55(18) . . ?
C13 C12 C11 122.0(3) . . ?
H12 C12 C11 118.98(17) . . ?
H12 C12 C13 118.98(18) . . ?
C18 C17 H17 119.68(14) . . ?
C16 C17 H17 119.68(15) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 119.0(2) . . ?
C21 C18 C17 120.8(2) . . ?
C21 C18 C19 120.1(2) . . ?
H19 C19 C18 119.62(14) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.62(14) . . ?
H20 C20 C19 120.63(14) . . ?
C15 C20 C19 118.7(2) . . ?
C15 C20 H20 120.63(15) . . ?
C18 C21 N5 119.9(2) . . ?
H21 C21 N5 120.03(14) . . ?
H21 C21 C18 120.03(13) . . ?
C23 C22 S10 119.96(18) . . ?
C27 C22 S10 119.8(2) . . ?
C27 C22 C23 120.2(2) . . ?
H23 C23 C22 120.34(14) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.34(14) . . ?
H24 C24 C23 119.25(14) . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24 119.25(16) . . ?
C26 C25 C24 118.3(2) . . ?
C28 C25 C24 120.7(3) . . ?
C28 C25 C26 121.0(2) . . ?
H26 C26 C25 119.37(15) . . ?
C27 C26 C25 121.3(2) . . ?
C27 C26 H26 119.37(16) . . ?
C26 C27 C22 119.5(3) . . ?
H27 C27 C22 120.27(16) . . ?
H27 C27 C26 120.27(16) . . ?
H28a C28 C25 109.5 . . ?
H28b C28 C25 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C25 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H16 C16 C17 120.74(15) . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 H16 120.74(15) . . ?
C20 C15 N4 118.7(2) . . ?
C16 C15 N4 119.0(2) . . ?
C16 C15 C20 122.3(2) . . ?
H14a C14 C11 109.5 . . ?
H14b C14 C11 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C11 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
