# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_VPS_I_4_0ma
_database_code_depnum_ccdc_archive 'CCDC 1936021'
loop_
_audit_author_name
_audit_author_address
'Ved Prakash Singh'
;Mizoram University
India
;
#Added by publCIF



_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_publcif_datablock.id            {94857d79-4504-409d-bf91-f24f5fa66aa4}
# publcif _publ_body_element loop end
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H18 N2 O3 S'
_chemical_formula_sum            'C15 H18 N2 O3 S'
_chemical_formula_weight         306.39
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   18.2332(17)
_cell_length_b                   7.3341(6)
_cell_length_c                   25.197(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.888(4)
_cell_angle_gamma                90
_cell_volume                     3297.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.28
_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2343
_exptl_crystal_F_000             1297.5879
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39480
_diffrn_reflns_theta_full        28.3663
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9981
_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              -24
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                3387
_reflns_number_total             4117
_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)'
_refine_diff_density_max         0.5703
_refine_diff_density_min         -0.4301
_refine_diff_density_rms         0.0888
_refine_ls_d_res_high            0.7480
_refine_ls_d_res_low             8.9211
_refine_ls_goodness_of_fit_ref   1.0714
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.0714
_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)+(0.1083P)²+5.1491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2033
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C4(H4a), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C15(H15a,H15b,H15c)
;
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 0.69403(4) 0.00083(8) 0.51767(3) 0.0443(2) Uani 1.000000 .
O0aa O 0.53174(12) 0.7647(2) 0.57508(10) 0.0549(5) Uani 1.000000 .
O1 O 0.85866(13) 0.5550(3) 0.76106(8) 0.0586(6) Uani 1.000000 .
O2 O 0.45647(12) 0.5667(3) 0.60383(10) 0.0589(6) Uani 1.000000 .
N3 N 0.58511(11) 0.1416(3) 0.55948(8) 0.0336(4) Uani 1.000000 .
N4 N 0.66498(12) 0.3487(3) 0.53500(8) 0.0343(4) Uani 1.000000 .
C1 C 0.8523(3) 0.4519(6) 0.80785(15) 0.0838(13) Uani 1.000000 .
H1a H 0.8126(13) 0.501(3) 0.8233(8) 0.1257(19) Uiso 1.000000 GR
H1b H 0.841(2) 0.3271(11) 0.7977(3) 0.1257(19) Uiso 1.000000 GR
H1c H 0.8986(7) 0.458(4) 0.8340(6) 0.1257(19) Uiso 1.000000 GR
C2 C 0.80161(15) 0.5406(3) 0.71635(11) 0.0417(6) Uani 1.000000 .
C3 C 0.73514(16) 0.4489(4) 0.71566(10) 0.0449(6) Uani 1.000000 .
H3a H 0.72618(16) 0.3948(4) 0.74709(10) 0.0539(7) Uiso 1.000000 R
C4 C 0.68189(14) 0.4384(3) 0.66763(10) 0.0392(5) Uani 1.000000 .
H4a H 0.63763(14) 0.3749(3) 0.66729(10) 0.0470(6) Uiso 1.000000 R
C5 C 0.69275(13) 0.5196(3) 0.62028(9) 0.0313(5) Uani 1.000000 .
C6 C 0.63812(12) 0.4957(3) 0.56618(9) 0.0300(4) Uani 1.000000 .
H6 H 0.63683(12) 0.6095(3) 0.54562(9) 0.0361(5) Uiso 1.000000 R
C7 C 0.55946(12) 0.4513(3) 0.57190(9) 0.0307(5) Uani 1.000000 .
C8 C 0.51510(14) 0.6095(3) 0.58291(10) 0.0358(5) Uani 1.000000 .
C9 C 0.41028(18) 0.7147(4) 0.61747(16) 0.0593(8) Uani 1.000000 .
H9a H 0.44106(18) 0.8023(4) 0.64097(16) 0.0712(10) Uiso 1.000000 R
H9b H 0.38512(18) 0.7772(4) 0.58483(16) 0.0712(10) Uiso 1.000000 R
C10 C 0.3549(3) 0.6325(6) 0.6454(2) 0.0997(16) Uani 1.000000 .
H10a H 0.3285(16) 0.537(4) 0.6232(8) 0.150(2) Uiso 1.000000 GR
H10b H 0.3802(4) 0.583(5) 0.6795(8) 0.150(2) Uiso 1.000000 GR
H10c H 0.3201(14) 0.7241(14) 0.6516(15) 0.150(2) Uiso 1.000000 GR
C11 C 0.53665(12) 0.2762(3) 0.57043(9) 0.0311(4) Uani 1.000000 .
C12 C 0.64704(12) 0.1747(3) 0.53873(8) 0.0305(4) Uani 1.000000 .
C13 C 0.81292(15) 0.6270(4) 0.66971(11) 0.0439(6) Uani 1.000000 .
H13 H 0.85691(15) 0.6917(4) 0.67025(11) 0.0527(7) Uiso 1.000000 R
C14 C 0.75896(14) 0.6169(3) 0.62248(10) 0.0391(5) Uani 1.000000 .
H14 H 0.76695(14) 0.6762(3) 0.59155(10) 0.0470(6) Uiso 1.000000 R
C15 C 0.46383(14) 0.2010(4) 0.57873(14) 0.0498(7) Uani 1.000000 .
H15a H 0.4655(5) 0.187(3) 0.61685(14) 0.0748(10) Uiso 1.000000 GR
H15b H 0.4240(2) 0.2830(16) 0.5634(8) 0.0748(10) Uiso 1.000000 GR
H15c H 0.4551(6) 0.0845(15) 0.5612(8) 0.0748(10) Uiso 1.000000 GR
H4 H 0.7033(17) 0.373(4) 0.5211(11) 0.043(8) Uiso 1.000000 .
H3 H 0.570(2) 0.039(5) 0.5606(15) 0.061(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 C12 1.682(2) . ?
O0aa C8 1.204(3) . ?
O1 C1 1.426(4) . ?
O1 C2 1.371(3) . ?
O2 C8 1.324(3) . ?
O2 C9 1.458(3) . ?
N3 C11 1.390(3) . ?
N3 C12 1.361(3) . ?
N3 H3 0.81(4) . ?
N4 C6 1.476(3) . ?
N4 C12 1.325(3) . ?
N4 H4 0.86(3) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C2 C3 1.383(4) . ?
C2 C13 1.387(4) . ?
C3 H3a 0.9300 . ?
C3 C4 1.389(4) . ?
C4 H4a 0.9300 . ?
C4 C5 1.384(3) . ?
C5 C6 1.524(3) . ?
C5 C14 1.394(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.506(3) . ?
C7 C8 1.473(3) . ?
C7 C11 1.348(3) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.472(5) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 C15 1.492(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 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
C2 O1 C1 117.5(3) . . ?
C9 O2 C8 118.1(2) . . ?
C12 N3 C11 124.13(19) . . ?
H3 N3 C11 115(3) . . ?
H3 N3 C12 120(3) . . ?
C12 N4 C6 123.48(18) . . ?
H4 N4 C6 117(2) . . ?
H4 N4 C12 117(2) . . ?
H1a C1 O1 109.5 . . ?
H1b C1 O1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 O1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C3 C2 O1 124.2(2) . . ?
C13 C2 O1 116.2(2) . . ?
C13 C2 C3 119.6(2) . . ?
H3a C3 C2 120.28(15) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3a 120.28(15) . . ?
H4a C4 C3 119.04(15) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4a 119.04(14) . . ?
C6 C5 C4 122.6(2) . . ?
C14 C5 C4 117.6(2) . . ?
C14 C5 C6 119.72(19) . . ?
C5 C6 N4 109.44(18) . . ?
H6 C6 N4 108.36(11) . . ?
H6 C6 C5 108.36(11) . . ?
C7 C6 N4 108.66(17) . . ?
C7 C6 C5 113.53(18) . . ?
C7 C6 H6 108.36(12) . . ?
C8 C7 C6 114.72(18) . . ?
C11 C7 C6 119.8(2) . . ?
C11 C7 C8 125.3(2) . . ?
O2 C8 O0aa 122.7(2) . . ?
C7 C8 O0aa 123.2(2) . . ?
C7 C8 O2 114.1(2) . . ?
H9a C9 O2 110.31(17) . . ?
H9b C9 O2 110.31(18) . . ?
H9b C9 H9a 108.6 . . ?
C10 C9 O2 107.1(3) . . ?
C10 C9 H9a 110.3(3) . . ?
C10 C9 H9b 110.3(3) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C7 C11 N3 118.50(19) . . ?
C15 C11 N3 112.71(19) . . ?
C15 C11 C7 128.8(2) . . ?
N3 C12 S1 120.17(17) . . ?
N4 C12 S1 123.95(17) . . ?
N4 C12 N3 115.8(2) . . ?
H13 C13 C2 119.95(15) . . ?
C14 C13 C2 120.1(2) . . ?
C14 C13 H13 119.95(14) . . ?
C13 C14 C5 121.3(2) . . ?
H14 C14 C5 119.36(14) . . ?
H14 C14 C13 119.36(14) . . ?
H15a C15 C11 109.5 . . ?
H15b C15 C11 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C11 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_VPS_I_7_0m
_database_code_depnum_ccdc_archive 'CCDC 1936023'
loop_
_audit_author_name
_audit_author_address
'Ved Prakash Singh'
;Mizoram University
India
;
#Added by publCIF



_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_publcif_datablock.id            {40077a52-d982-4c3b-b660-83029cb8d717}
# publcif _publ_body_element loop end
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C14 H15 Cl N2 O2 S'
_chemical_formula_sum            'C14 H15 Cl N2 O2 S'
_chemical_formula_weight         310.81
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
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
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'
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'
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'

_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                   7.3066(6)
_cell_length_b                   10.4657(8)
_cell_length_c                   10.6788(9)
_cell_angle_alpha                107.568(3)
_cell_angle_beta                 90.583(3)
_cell_angle_gamma                107.829(2)
_cell_volume                     736.37(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7717
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.43
_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4016
_exptl_crystal_F_000             324.6689
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14725
_diffrn_reflns_theta_full        27.1574
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9951
_diffrn_measured_fraction_theta_max 0.9951
_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              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2892
_reflns_number_total             3263
_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)'
_refine_diff_density_max         0.2794
_refine_diff_density_min         -0.4253
_refine_diff_density_rms         0.0715
_refine_ls_d_res_high            0.7786
_refine_ls_d_res_low             6.0329
_refine_ls_goodness_of_fit_ref   1.0760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.0760
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+0.2424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1156
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C3(H3a), C14(H14)
2.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C12(H12a,H12b,H12c)
;
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 0.80670(6) 0.59538(5) 0.95849(5) 0.04176(15) Uani 1.000000 .
Cl2 Cl -0.08131(10) 0.18706(5) 0.56704(6) 0.0704(2) Uani 1.000000 .
O0aa O 0.17322(16) 0.88855(14) 0.82976(14) 0.0455(3) Uani 1.000000 .
O1 O 0.43284(17) 1.02925(13) 0.77451(15) 0.0462(3) Uani 1.000000 .
N2 N 0.48078(18) 0.64556(15) 0.91283(13) 0.0323(3) Uani 1.000000 .
N3 N 0.75440(19) 0.78974(14) 0.86444(13) 0.0321(3) Uani 1.000000 .
C1 C 0.1361(3) 0.3770(2) 0.45953(17) 0.0438(4) Uani 1.000000 .
H1 H 0.0882(3) 0.3074(2) 0.37810(17) 0.0526(5) Uiso 1.000000 R
C2 C 0.2644(3) 0.5068(2) 0.46739(17) 0.0456(4) Uani 1.000000 .
H2a H 0.3034(3) 0.5256(2) 0.39033(17) 0.0548(5) Uiso 1.000000 R
C3 C 0.3367(2) 0.61063(19) 0.58898(16) 0.0382(4) Uani 1.000000 .
H3a H 0.4249(2) 0.69774(19) 0.59285(16) 0.0459(4) Uiso 1.000000 R
C4 C 0.2779(2) 0.58493(16) 0.70480(15) 0.0289(3) Uani 1.000000 .
C5 C 0.3553(2) 0.69375(15) 0.84193(14) 0.0281(3) Uani 1.000000 .
H5 H 0.2448(2) 0.70043(15) 0.89180(14) 0.0337(4) Uiso 1.000000 R
C6 C 0.4660(2) 0.83962(15) 0.83741(14) 0.0289(3) Uani 1.000000 .
C7 C 0.3437(2) 0.92105(16) 0.81587(15) 0.0312(3) Uani 1.000000 .
C8 C 0.3193(3) 1.11114(19) 0.7458(2) 0.0438(4) Uani 1.000000 .
H8a H 0.2060(3) 1.04938(19) 0.6842(2) 0.0526(5) Uiso 1.000000 R
H8b H 0.2771(3) 1.16131(19) 0.8262(2) 0.0526(5) Uiso 1.000000 R
C9 C 0.4465(4) 1.2130(3) 0.6871(4) 0.0939(12) Uani 1.000000 .
H9a H 0.5614(18) 1.2698(19) 0.7470(11) 0.1408(17) Uiso 1.000000 GR
H9b H 0.481(3) 1.1620(3) 0.6051(13) 0.1408(17) Uiso 1.000000 GR
H9c H 0.3791(15) 1.273(2) 0.671(3) 0.1408(17) Uiso 1.000000 GR
C10 C 0.6703(2) 0.67818(16) 0.90836(14) 0.0292(3) Uani 1.000000 .
C11 C 0.6610(2) 0.88066(16) 0.84373(15) 0.0297(3) Uani 1.000000 .
C12 C 0.7977(2) 1.01504(19) 0.8312(2) 0.0446(4) Uani 1.000000 .
H12a H 0.8120(17) 1.0037(5) 0.7396(2) 0.0669(6) Uiso 1.000000 GR
H12b H 0.7471(11) 1.0913(4) 0.8676(13) 0.0669(6) Uiso 1.000000 GR
H12c H 0.9214(7) 1.0361(9) 0.8784(12) 0.0669(6) Uiso 1.000000 GR
C13 C 0.0798(2) 0.35212(18) 0.57541(18) 0.0396(4) Uani 1.000000 .
C14 C 0.1458(2) 0.45378(17) 0.69734(16) 0.0353(3) Uani 1.000000 .
H14 H 0.1029(2) 0.43517(17) 0.77369(16) 0.0424(4) Uiso 1.000000 R
H3 H 0.870(3) 0.815(2) 0.8641(19) 0.039(5) Uiso 1.000000 .
H2 H 0.425(3) 0.583(2) 0.945(2) 0.042(5) 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 C10 1.6818(15) . ?
Cl2 C13 1.7428(18) . ?
O0aa C7 1.2098(19) . ?
O1 C7 1.3259(19) . ?
O1 C8 1.4510(19) . ?
N2 C5 1.4726(18) . ?
N2 C10 1.3261(19) . ?
N2 H2 0.83(2) . ?
N3 C10 1.3630(19) . ?
N3 C11 1.3933(19) . ?
N3 H3 0.81(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(3) . ?
C1 C13 1.381(3) . ?
C2 H2a 0.9300 . ?
C2 C3 1.389(3) . ?
C3 H3a 0.9300 . ?
C3 C4 1.388(2) . ?
C4 C5 1.531(2) . ?
C4 C14 1.394(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.5088(19) . ?
C6 C7 1.469(2) . ?
C6 C11 1.351(2) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.484(3) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C11 C12 1.500(2) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 C14 1.377(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
C8 O1 C7 117.87(12) . . ?
C10 N2 C5 123.73(12) . . ?
H2 N2 C5 116.3(14) . . ?
H2 N2 C10 118.9(14) . . ?
C11 N3 C10 124.34(13) . . ?
H3 N3 C10 118.2(14) . . ?
H3 N3 C11 116.3(14) . . ?
C2 C1 H1 120.78(10) . . ?
C13 C1 H1 120.78(10) . . ?
C13 C1 C2 118.43(16) . . ?
H2a C2 C1 119.59(10) . . ?
C3 C2 C1 120.82(16) . . ?
C3 C2 H2a 119.59(10) . . ?
H3a C3 C2 119.86(10) . . ?
C4 C3 C2 120.28(16) . . ?
C4 C3 H3a 119.86(10) . . ?
C5 C4 C3 122.80(14) . . ?
C14 C4 C3 119.16(15) . . ?
C14 C4 C5 118.02(13) . . ?
C4 C5 N2 109.84(12) . . ?
H5 C5 N2 108.17(7) . . ?
H5 C5 C4 108.17(7) . . ?
C6 C5 N2 109.19(11) . . ?
C6 C5 C4 113.18(12) . . ?
C6 C5 H5 108.17(8) . . ?
C7 C6 C5 114.40(12) . . ?
C11 C6 C5 119.63(13) . . ?
C11 C6 C7 125.79(13) . . ?
O1 C7 O0aa 122.63(14) . . ?
C6 C7 O0aa 122.60(14) . . ?
C6 C7 O1 114.70(12) . . ?
H8a C8 O1 110.37(9) . . ?
H8b C8 O1 110.37(10) . . ?
H8b C8 H8a 108.6 . . ?
C9 C8 O1 106.75(15) . . ?
C9 C8 H8a 110.37(16) . . ?
C9 C8 H8b 110.37(16) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
N2 C10 S1 124.00(11) . . ?
N3 C10 S1 120.22(11) . . ?
N3 C10 N2 115.73(13) . . ?
C6 C11 N3 118.25(13) . . ?
C12 C11 N3 113.20(13) . . ?
C12 C11 C6 128.55(14) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C1 C13 Cl2 118.94(14) . . ?
C14 C13 Cl2 118.90(14) . . ?
C14 C13 C1 122.16(16) . . ?
C13 C14 C4 119.13(15) . . ?
H14 C14 C4 120.44(9) . . ?
H14 C14 C13 120.44(10) . . ?


_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_VPS_I_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1936022'
loop_
_audit_author_name
_audit_author_address
'Ved Prakash Singh'
;Mizoram University
India
;
#Added by publCIF



_audit_update_record             
;
2019-06-29 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_publcif_datablock.id            {8fe66cb3-3e40-439e-949e-b37b6d0bb8e2}
# publcif _publ_body_element loop end
_audit_creation_date             2019-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C15 H18 N2 O2 S'
_chemical_formula_sum            'C15 H18 N2 O2 S'
_chemical_formula_weight         290.39
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                   7.3603(10)
_cell_length_b                   9.4648(12)
_cell_length_c                   12.2076(16)
_cell_angle_alpha                74.216(4)
_cell_angle_beta                 88.729(4)
_cell_angle_gamma                69.819(4)
_cell_volume                     765.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8510
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.39
_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2594
_exptl_crystal_F_000             308.3750
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18180
_diffrn_reflns_theta_full        27.1526
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.96
_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              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2926
_reflns_number_total             3387
_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)'
_refine_diff_density_max         0.3425
_refine_diff_density_min         -0.3842
_refine_diff_density_rms         0.0562
_refine_ls_d_res_high            0.7787
_refine_ls_d_res_low             6.8867
_refine_ls_goodness_of_fit_ref   1.0675
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.0675
_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)+(0.0746P)²+0.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1298
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C4(H4), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C12(H12a,H12b,H12c)
;
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 0.19813(6) 0.09771(5) 0.04389(4) 0.04157(16) Uani 1.000000 .
O0aa O 0.79276(16) 0.44427(15) 0.14794(12) 0.0486(3) Uani 1.000000 .
O1 O 0.53187(17) 0.57744(15) 0.22205(13) 0.0515(4) Uani 1.000000 .
N2 N 0.23137(18) 0.31622(16) 0.13030(12) 0.0340(3) Uani 1.000000 .
N3 N 0.51388(18) 0.15927(16) 0.08076(11) 0.0341(3) Uani 1.000000 .
C1 C 0.9706(4) -0.2561(3) 0.5747(2) 0.0802(8) Uani 1.000000 .
H1a H 0.946(3) -0.2084(5) 0.6361(3) 0.1204(12) Uiso 1.000000 GR
H1b H 0.912(2) -0.3350(13) 0.5869(9) 0.1204(12) Uiso 1.000000 GR
H1c H 1.1082(6) -0.3035(18) 0.5718(7) 0.1204(12) Uiso 1.000000 GR
C2 C 0.8851(3) -0.1325(2) 0.46305(16) 0.0500(4) Uani 1.000000 .
C3 C 0.9588(3) -0.1504(2) 0.35991(17) 0.0512(5) Uani 1.000000 .
H3a H 1.0636(3) -0.2401(2) 0.35962(17) 0.0614(5) Uiso 1.000000 R
C4 C 0.8798(2) -0.0377(2) 0.25762(15) 0.0417(4) Uani 1.000000 .
H4 H 0.9327(2) -0.0521(2) 0.18986(15) 0.0500(5) Uiso 1.000000 R
C5 C 0.7219(2) 0.09666(17) 0.25525(12) 0.0309(3) Uani 1.000000 .
C6 C 0.63392(19) 0.21571(17) 0.14067(12) 0.0295(3) Uani 1.000000 .
H6 H 0.74056(19) 0.22687(17) 0.09368(12) 0.0354(4) Uiso 1.000000 R
C7 C 0.5126(2) 0.37572(17) 0.15146(12) 0.0303(3) Uani 1.000000 .
C8 C 0.6262(2) 0.46880(18) 0.17100(13) 0.0332(3) Uani 1.000000 .
C9 C 0.6321(3) 0.6742(2) 0.24762(19) 0.0501(5) Uani 1.000000 .
H9a H 0.7593(3) 0.6090(2) 0.28606(19) 0.0601(5) Uiso 1.000000 R
H9b H 0.6484(3) 0.7461(2) 0.17780(19) 0.0601(5) Uiso 1.000000 R
C10 C 0.5116(4) 0.7615(3) 0.3220(3) 0.0791(8) Uani 1.000000 .
H10a H 0.3841(10) 0.8211(19) 0.2846(8) 0.1187(12) Uiso 1.000000 GR
H10b H 0.502(3) 0.6892(4) 0.3924(7) 0.1187(12) Uiso 1.000000 GR
H10c H 0.5696(17) 0.8313(19) 0.3376(15) 0.1187(12) Uiso 1.000000 GR
C11 C 0.3172(2) 0.41877(17) 0.14906(12) 0.0308(3) Uani 1.000000 .
C12 C 0.1721(2) 0.5679(2) 0.16230(18) 0.0461(4) Uani 1.000000 .
H12a H 0.1468(15) 0.5550(6) 0.2412(2) 0.0692(6) Uiso 1.000000 GR
H12b H 0.2227(9) 0.6512(4) 0.1366(11) 0.0692(6) Uiso 1.000000 GR
H12c H 0.0537(7) 0.5931(9) 0.1176(10) 0.0692(6) Uiso 1.000000 GR
C13 C 0.3241(2) 0.19336(17) 0.08740(12) 0.0301(3) Uani 1.000000 .
C14 C 0.7301(3) 0.0017(2) 0.46032(15) 0.0519(5) Uani 1.000000 .
H14 H 0.6792(3) 0.0169(2) 0.52835(15) 0.0623(5) Uiso 1.000000 R
C15 C 0.6482(3) 0.1146(2) 0.35808(14) 0.0431(4) Uani 1.000000 .
H15 H 0.5424(3) 0.2036(2) 0.35857(14) 0.0517(5) Uiso 1.000000 R
H2 H 0.115(3) 0.340(2) 0.1333(16) 0.040(5) Uiso 1.000000 .
H3 H 0.575(3) 0.084(3) 0.0484(18) 0.052(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 C13 1.6807(15) . ?
O0aa C8 1.2086(18) . ?
O1 C8 1.3283(19) . ?
O1 C9 1.4529(19) . ?
N2 C11 1.3941(19) . ?
N2 C13 1.3640(19) . ?
N2 H2 0.81(2) . ?
N3 C6 1.4723(18) . ?
N3 C13 1.3263(19) . ?
N3 H3 0.89(2) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.511(3) . ?
C2 C3 1.390(3) . ?
C2 C14 1.376(3) . ?
C3 H3a 0.9300 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(2) . ?
C5 C6 1.525(2) . ?
C5 C15 1.386(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.5095(19) . ?
C7 C8 1.470(2) . ?
C7 C11 1.352(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.470(3) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 C12 1.495(2) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 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
C9 O1 C8 118.28(13) . . ?
C13 N2 C11 123.76(12) . . ?
H2 N2 C11 118.0(14) . . ?
H2 N2 C13 117.2(14) . . ?
C13 N3 C6 124.51(12) . . ?
H3 N3 C6 117.8(14) . . ?
H3 N3 C13 116.7(14) . . ?
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 . . ?
C3 C2 C1 121.4(2) . . ?
C14 C2 C1 120.8(2) . . ?
C14 C2 C3 117.75(16) . . ?
H3a C3 C2 119.29(11) . . ?
C4 C3 C2 121.41(17) . . ?
C4 C3 H3a 119.29(11) . . ?
H4 C4 C3 119.71(11) . . ?
C5 C4 C3 120.59(16) . . ?
C5 C4 H4 119.71(9) . . ?
C6 C5 C4 119.22(13) . . ?
C15 C5 C4 118.04(15) . . ?
C15 C5 C6 122.72(13) . . ?
C5 C6 N3 110.51(12) . . ?
H6 C6 N3 108.02(7) . . ?
H6 C6 C5 108.02(7) . . ?
C7 C6 N3 108.97(11) . . ?
C7 C6 C5 113.15(12) . . ?
C7 C6 H6 108.02(8) . . ?
C8 C7 C6 114.28(12) . . ?
C11 C7 C6 119.96(13) . . ?
C11 C7 C8 125.65(13) . . ?
O1 C8 O0aa 122.87(14) . . ?
C7 C8 O0aa 123.37(14) . . ?
C7 C8 O1 113.67(12) . . ?
H9a C9 O1 110.34(10) . . ?
H9b C9 O1 110.34(10) . . ?
H9b C9 H9a 108.6 . . ?
C10 C9 O1 106.92(15) . . ?
C10 C9 H9a 110.34(15) . . ?
C10 C9 H9b 110.34(15) . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C7 C11 N2 118.62(13) . . ?
C12 C11 N2 112.86(13) . . ?
C12 C11 C7 128.50(14) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
N2 C13 S1 120.29(11) . . ?
N3 C13 S1 123.83(11) . . ?
N3 C13 N2 115.86(13) . . ?
H14 C14 C2 119.34(11) . . ?
C15 C14 C2 121.33(17) . . ?
C15 C14 H14 119.34(11) . . ?
C14 C15 C5 120.87(16) . . ?
H15 C15 C5 119.56(10) . . ?
H15 C15 C14 119.56(11) . . ?


_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



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