# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_mo_NITPATNA6SN4A250221_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2065586'
loop_
_audit_author_name
_audit_author_address
'Dr. Sitaram Sharma'
;N I T PATNA
India
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09

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                   10.3342(16)
_cell_length_b                   11.9217(19)
_cell_length_c                   12.4260(16)
_cell_angle_alpha                115.186(4)
_cell_angle_beta                 111.605(4)
_cell_angle_gamma                92.280(6)
_cell_volume                     1252.4(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10942
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4333
_reflns_number_gt                3881
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1699P)²+0.4889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4333
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2199
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
S001 S 0.13060(6) 0.66129(5) 0.47551(5) 0.0198(3) Uani 1 1 d . . . . .
O002 O 0.06050(18) 0.86449(15) 0.86358(15) 0.0229(4) Uani 1 1 d . . . . .
O003 O 0.0703(2) 0.66779(17) 0.97376(17) 0.0331(5) Uani 1 1 d . . . . .
N004 N 0.1427(2) 0.59605(18) 0.80096(18) 0.0218(5) Uani 1 1 d . . . . .
N005 N 0.2919(2) 0.4837(2) 0.4455(2) 0.0256(5) Uani 1 1 d . . . . .
N006 N 0.2343(2) 0.5456(2) 0.2910(2) 0.0276(5) Uani 1 1 d . . . . .
C007 C 0.1119(2) 0.6605(2) 0.7178(2) 0.0193(5) Uani 1 1 d . . . . .
H007 H 0.050917 0.600201 0.622836 0.023 Uiso 1 1 calc R U . . .
C008 C 0.2665(2) 0.7428(2) 0.6400(2) 0.0182(5) Uani 1 1 d . . . . .
C009 C 0.0207(2) 0.9272(2) 0.7887(2) 0.0215(5) Uani 1 1 d . . . . .
C00A C 0.0788(3) 0.6652(2) 0.8784(2) 0.0230(5) Uani 1 1 d . . . . .
C00B C 0.2428(2) 0.7400(2) 0.7382(2) 0.0190(5) Uani 1 1 d . . . . .
C00C C 0.2235(3) 0.5034(2) 0.8012(2) 0.0203(5) Uani 1 1 d . . . . .
C00D C 0.4187(3) 0.8484(2) 0.5738(2) 0.0242(5) Uani 1 1 d . . . . .
H00D H 0.339971 0.821782 0.491267 0.029 Uiso 1 1 calc R U . . .
C00E C -0.0468(3) 0.8658(2) 0.6526(2) 0.0241(5) Uani 1 1 d . . . . .
H00E H -0.071057 0.775318 0.604426 0.029 Uiso 1 1 calc R U . . .
C00F C 0.2243(2) 0.5579(2) 0.4013(2) 0.0224(5) Uani 1 1 d . . . . .
C00G C 0.2744(3) 0.4530(2) 0.7052(2) 0.0249(5) Uani 1 1 d . . . . .
H00G H 0.255694 0.481177 0.641219 0.030 Uiso 1 1 calc R U . . .
C00H C 0.0548(3) 1.0594(2) 0.8601(3) 0.0267(6) Uani 1 1 d . . . . .
H00H H 0.099643 1.100770 0.953433 0.032 Uiso 1 1 calc R U . . .
C00I C 0.2518(3) 0.4621(2) 0.8952(3) 0.0279(6) Uani 1 1 d . . . . .
H00I H 0.217231 0.496393 0.960901 0.034 Uiso 1 1 calc R U . . .
C00J C 0.0214(3) 0.7306(2) 0.7927(2) 0.0217(5) Uani 1 1 d . . . . .
H00J H -0.083937 0.697460 0.736390 0.026 Uiso 1 1 calc R U . . .
C00K C 0.5208(3) 0.8583(2) 0.7872(2) 0.0211(5) Uani 1 1 d . . . . .
C00L C 0.4020(2) 0.8182(2) 0.6655(2) 0.0195(5) Uani 1 1 d . . . . .
C00M C 0.3530(3) 0.3606(2) 0.7044(2) 0.0285(6) Uani 1 1 d . . . . .
H00M H 0.387855 0.326177 0.638931 0.034 Uiso 1 1 calc R U . . .
C00N C -0.0786(3) 0.9384(3) 0.5872(3) 0.0298(6) Uani 1 1 d . . . . .
H00N H -0.125289 0.897136 0.493935 0.036 Uiso 1 1 calc R U . . .
C00O C 0.5489(3) 0.9169(2) 0.6015(3) 0.0278(6) Uani 1 1 d . . . . .
H00O H 0.559599 0.934374 0.537099 0.033 Uiso 1 1 calc R U . . .
C00P C 0.5037(3) 0.8176(2) 0.8814(2) 0.0243(5) Uani 1 1 d . . . . .
H00A H 0.577067 0.875183 0.971562 0.029 Uiso 1 1 calc R U . . .
H00B H 0.518145 0.730052 0.857265 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.6487(3) 0.9302(2) 0.8153(2) 0.0255(5) Uani 1 1 d . . . . .
H00Q H 0.727178 0.959536 0.898652 0.031 Uiso 1 1 calc R U . . .
C00R C 0.3504(3) 0.4216(3) 0.3593(3) 0.0330(6) Uani 1 1 d . . . . .
H00R H 0.407281 0.362038 0.365563 0.040 Uiso 1 1 calc R U . . .
C00S C 0.3558(3) 0.8211(2) 0.8780(2) 0.0238(5) Uani 1 1 d . . . . .
H00C H 0.344964 0.910073 0.911237 0.029 Uiso 1 1 calc R U . . .
H00F H 0.343469 0.788303 0.935468 0.029 Uiso 1 1 calc R U . . .
C00T C 0.6637(3) 0.9599(2) 0.7236(3) 0.0277(6) Uani 1 1 d . . . . .
H00T H 0.751855 1.009394 0.743859 0.033 Uiso 1 1 calc R U . . .
C00U C 0.3818(3) 0.3175(2) 0.7965(3) 0.0300(6) Uani 1 1 d . . . . .
C00V C 0.3305(3) 0.3707(3) 0.8919(3) 0.0330(6) Uani 1 1 d . . . . .
H00V H 0.350241 0.343407 0.956604 0.040 Uiso 1 1 calc R U . . .
C00W C 0.3150(3) 0.4576(3) 0.2643(3) 0.0345(6) Uani 1 1 d . . . . .
H00W H 0.341196 0.427664 0.192905 0.041 Uiso 1 1 calc R U . . .
C00X C 0.0227(3) 1.1306(3) 0.7935(3) 0.0323(6) Uani 1 1 d . . . . .
H00X H 0.045753 1.221025 0.841612 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.1739(3) 0.6112(3) 0.2150(3) 0.0366(7) Uani 1 1 d . . . . .
H00K H 0.132978 0.677534 0.261921 0.055 Uiso 1 1 calc R U . . .
H00L H 0.098762 0.549835 0.128845 0.055 Uiso 1 1 calc R U . . .
H00P H 0.249410 0.650230 0.203224 0.055 Uiso 1 1 calc R U . . .
C00Z C -0.0428(3) 1.0703(3) 0.6571(3) 0.0320(6) Uani 1 1 d . . . . .
H00Z H -0.063021 1.119303 0.611928 0.038 Uiso 1 1 calc R U . . .
C010 C 0.4662(4) 0.2168(3) 0.7948(3) 0.0455(8) Uani 1 1 d . . . . .
H01A H 0.484393 0.183739 0.716093 0.068 Uiso 1 1 calc R U . . .
H01B H 0.411548 0.147038 0.793853 0.068 Uiso 1 1 calc R U . . .
H01C H 0.557584 0.254252 0.873380 0.068 Uiso 1 1 calc R U . . .


_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
S001 C00F 1.758(2) . ?
S001 C008 1.784(2) . ?
O002 C009 1.389(3) . ?
O002 C00J 1.406(3) . ?
O003 C00A 1.208(3) . ?
N004 C00A 1.370(3) . ?
N004 C00C 1.412(3) . ?
N004 C007 1.488(3) . ?
N005 C00F 1.323(3) . ?
N005 C00R 1.378(3) . ?
N006 C00F 1.359(3) . ?
N006 C00W 1.372(3) . ?
N006 C00Y 1.458(3) . ?
C007 C00B 1.494(3) . ?
C007 C00J 1.575(3) . ?
C007 H007 1.0000 . ?
C008 C00B 1.343(3) . ?
C008 C00L 1.483(3) . ?
C009 C00E 1.386(3) . ?
C009 C00H 1.390(3) . ?
C00A C00J 1.540(3) . ?
C00B C00S 1.517(3) . ?
C00C C00G 1.391(3) . ?
C00C C00I 1.394(3) . ?
C00D C00O 1.388(3) . ?
C00D C00L 1.396(3) . ?
C00D H00D 0.9500 . ?
C00E C00N 1.394(3) . ?
C00E H00E 0.9500 . ?
C00G C00M 1.394(3) . ?
C00G H00G 0.9500 . ?
C00H C00X 1.390(3) . ?
C00H H00H 0.9500 . ?
C00I C00V 1.381(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 1.0000 . ?
C00K C00Q 1.385(3) . ?
C00K C00L 1.413(3) . ?
C00K C00P 1.505(3) . ?
C00M C00U 1.388(3) . ?
C00M H00M 0.9500 . ?
C00N C00Z 1.385(4) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.391(4) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.516(3) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00T 1.386(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.355(4) . ?
C00R H00R 0.9500 . ?
C00S H00C 0.9900 . ?
C00S H00F 0.9900 . ?
C00T H00T 0.9500 . ?
C00U C00V 1.391(4) . ?
C00U C010 1.509(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C00Z 1.388(4) . ?
C00X H00X 0.9500 . ?
C00Y H00K 0.9800 . ?
C00Y H00L 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?

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
C00F S001 C008 98.97(10) . . ?
C009 O002 C00J 115.66(18) . . ?
C00A N004 C00C 134.67(19) . . ?
C00A N004 C007 95.93(17) . . ?
C00C N004 C007 129.16(18) . . ?
C00F N005 C00R 104.5(2) . . ?
C00F N006 C00W 105.7(2) . . ?
C00F N006 C00Y 128.2(2) . . ?
C00W N006 C00Y 126.0(2) . . ?
N004 C007 C00B 113.43(18) . . ?
N004 C007 C00J 85.89(15) . . ?
C00B C007 C00J 117.54(18) . . ?
N004 C007 H007 112.5 . . ?
C00B C007 H007 112.5 . . ?
C00J C007 H007 112.5 . . ?
C00B C008 C00L 121.5(2) . . ?
C00B C008 S001 120.24(18) . . ?
C00L C008 S001 118.23(15) . . ?
C00E C009 C00H 120.9(2) . . ?
C00E C009 O002 124.0(2) . . ?
C00H C009 O002 115.2(2) . . ?
O003 C00A N004 132.5(2) . . ?
O003 C00A C00J 135.9(2) . . ?
N004 C00A C00J 91.53(17) . . ?
C008 C00B C007 123.8(2) . . ?
C008 C00B C00S 118.3(2) . . ?
C007 C00B C00S 117.96(18) . . ?
C00G C00C C00I 120.2(2) . . ?
C00G C00C N004 118.9(2) . . ?
C00I C00C N004 120.9(2) . . ?
C00O C00D C00L 120.9(2) . . ?
C00O C00D H00D 119.6 . . ?
C00L C00D H00D 119.6 . . ?
C009 C00E C00N 119.1(2) . . ?
C009 C00E H00E 120.4 . . ?
C00N C00E H00E 120.4 . . ?
N005 C00F N006 112.6(2) . . ?
N005 C00F S001 124.31(18) . . ?
N006 C00F S001 123.09(18) . . ?
C00M C00G C00C 119.0(2) . . ?
C00M C00G H00G 120.5 . . ?
C00C C00G H00G 120.5 . . ?
C009 C00H C00X 119.3(2) . . ?
C009 C00H H00H 120.3 . . ?
C00X C00H H00H 120.3 . . ?
C00V C00I C00C 119.3(2) . . ?
C00V C00I H00I 120.4 . . ?
C00C C00I H00I 120.4 . . ?
O002 C00J C00A 113.83(19) . . ?
O002 C00J C007 118.01(19) . . ?
C00A C00J C007 85.98(16) . . ?
O002 C00J H00J 112.2 . . ?
C00A C00J H00J 112.2 . . ?
C007 C00J H00J 112.2 . . ?
C00Q C00K C00L 120.0(2) . . ?
C00Q C00K C00P 122.2(2) . . ?
C00L C00K C00P 117.8(2) . . ?
C00D C00L C00K 118.5(2) . . ?
C00D C00L C008 123.2(2) . . ?
C00K C00L C008 118.24(19) . . ?
C00U C00M C00G 121.7(2) . . ?
C00U C00M H00M 119.1 . . ?
C00G C00M H00M 119.1 . . ?
C00Z C00N C00E 120.6(2) . . ?
C00Z C00N H00N 119.7 . . ?
C00E C00N H00N 119.7 . . ?
C00D C00O C00T 120.1(2) . . ?
C00D C00O H00O 119.9 . . ?
C00T C00O H00O 119.9 . . ?
C00K C00P C00S 110.47(19) . . ?
C00K C00P H00A 109.6 . . ?
C00S C00P H00A 109.6 . . ?
C00K C00P H00B 109.6 . . ?
C00S C00P H00B 109.6 . . ?
H00A C00P H00B 108.1 . . ?
C00K C00Q C00T 120.9(2) . . ?
C00K C00Q H00Q 119.6 . . ?
C00T C00Q H00Q 119.6 . . ?
C00W C00R N005 110.2(2) . . ?
C00W C00R H00R 124.9 . . ?
N005 C00R H00R 124.9 . . ?
C00P C00S C00B 109.85(18) . . ?
C00P C00S H00C 109.7 . . ?
C00B C00S H00C 109.7 . . ?
C00P C00S H00F 109.7 . . ?
C00B C00S H00F 109.7 . . ?
H00C C00S H00F 108.2 . . ?
C00Q C00T C00O 119.6(2) . . ?
C00Q C00T H00T 120.2 . . ?
C00O C00T H00T 120.2 . . ?
C00M C00U C00V 117.7(2) . . ?
C00M C00U C010 121.6(2) . . ?
C00V C00U C010 120.7(2) . . ?
C00I C00V C00U 122.0(2) . . ?
C00I C00V H00V 119.0 . . ?
C00U C00V H00V 119.0 . . ?
C00R C00W N006 106.9(2) . . ?
C00R C00W H00W 126.5 . . ?
N006 C00W H00W 126.5 . . ?
C00Z C00X C00H 120.4(2) . . ?
C00Z C00X H00X 119.8 . . ?
C00H C00X H00X 119.8 . . ?
N006 C00Y H00K 109.5 . . ?
N006 C00Y H00L 109.5 . . ?
H00K C00Y H00L 109.5 . . ?
N006 C00Y H00P 109.5 . . ?
H00K C00Y H00P 109.5 . . ?
H00L C00Y H00P 109.5 . . ?
C00N C00Z C00X 119.7(2) . . ?
C00N C00Z H00Z 120.1 . . ?
C00X C00Z H00Z 120.1 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_mo_NITPATNA6SN8A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2065587'
loop_
_audit_author_name
_audit_author_address
'Dr. Sitaram Sharma'
;N I T PATNA
India
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cl N O S'
_chemical_formula_weight         110.54

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'
Cl Cl 0.1484 0.1585 '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                   10.440(3)
_cell_length_b                   11.519(3)
_cell_length_c                   12.207(3)
_cell_angle_alpha                112.745(10)
_cell_angle_beta                 91.875(10)
_cell_angle_gamma                106.279(9)
_cell_volume                     1282.9(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    232(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      232(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11997
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4483
_reflns_number_gt                3681
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.1505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2147
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.332
_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
S001 S 0.15067(7) 0.46634(7) 0.67638(7) 0.0240(3) Uani 1 1 d . . . . .
Cl02 Cl 0.41567(10) 0.75423(9) 0.17314(8) 0.0462(3) Uani 1 1 d . . . . .
O003 O 0.0104(2) 0.84398(19) 0.82752(17) 0.0254(5) Uani 1 1 d . . . . .
O004 O -0.0166(2) 0.9367(2) 0.61693(19) 0.0322(6) Uani 1 1 d . . . . .
N005 N 0.0975(3) 0.7757(2) 0.5692(2) 0.0251(6) Uani 1 1 d . . . . .
N006 N 0.3070(3) 0.4290(3) 0.4979(2) 0.0300(7) Uani 1 1 d . . . . .
N007 N 0.2839(3) 0.2834(2) 0.5806(2) 0.0306(7) Uani 1 1 d . . . . .
C008 C 0.2577(3) 0.6350(3) 0.7379(2) 0.0216(7) Uani 1 1 d . . . . .
C009 C -0.0140(3) 0.7757(3) 0.9012(3) 0.0243(7) Uani 1 1 d . . . . .
C00A C 0.2151(3) 0.7283(3) 0.7228(2) 0.0226(7) Uani 1 1 d . . . . .
C00B C 0.3906(3) 0.6701(3) 0.8127(2) 0.0234(7) Uani 1 1 d . . . . .
C00C C 0.1744(3) 0.7738(3) 0.4763(3) 0.0249(7) Uani 1 1 d . . . . .
C00D C -0.0692(3) 0.6386(3) 0.8578(3) 0.0266(7) Uani 1 1 d . . . . .
H00D H -0.089579 0.585469 0.774598 0.032 Uiso 1 1 calc R U . . .
C00E C 0.0850(3) 0.6968(3) 0.6422(2) 0.0232(7) Uani 1 1 d . . . . .
H00E H 0.042941 0.600421 0.593090 0.028 Uiso 1 1 calc R U . . .
C00F C 0.2529(3) 0.3912(3) 0.5793(3) 0.0247(7) Uani 1 1 d . . . . .
C00G C 0.2534(3) 0.8549(3) 0.3287(3) 0.0307(8) Uani 1 1 d . . . . .
H00G H 0.257440 0.913225 0.291318 0.037 Uiso 1 1 calc R U . . .
C00H C 0.4249(3) 0.5828(3) 0.8533(3) 0.0287(7) Uani 1 1 d . . . . .
H00H H 0.361854 0.499107 0.835545 0.034 Uiso 1 1 calc R U . . .
C00I C 0.2460(3) 0.6830(3) 0.4390(3) 0.0265(7) Uani 1 1 d . . . . .
H00I H 0.243430 0.625379 0.476897 0.032 Uiso 1 1 calc R U . . .
C00J C 0.1775(3) 0.8599(3) 0.4204(3) 0.0279(7) Uani 1 1 d . . . . .
H00J H 0.128674 0.920398 0.444822 0.033 Uiso 1 1 calc R U . . .
C00K C -0.0205(3) 0.7659(3) 0.7027(3) 0.0241(7) Uani 1 1 d . . . . .
H00K H -0.114322 0.704168 0.677691 0.029 Uiso 1 1 calc R U . . .
C00L C 0.0185(3) 0.8546(3) 1.0244(3) 0.0273(7) Uani 1 1 d . . . . .
H00L H 0.057759 0.947140 1.052971 0.033 Uiso 1 1 calc R U . . .
C00M C 0.0145(3) 0.8469(3) 0.6267(3) 0.0253(7) Uani 1 1 d . . . . .
C00N C 0.4508(3) 0.8856(3) 0.7902(3) 0.0326(8) Uani 1 1 d . . . . .
H00A H 0.472170 0.864184 0.708490 0.039 Uiso 1 1 calc R U . . .
H00B H 0.505141 0.977612 0.840840 0.039 Uiso 1 1 calc R U . . .
C00O C -0.0936(3) 0.5816(3) 0.9402(3) 0.0338(8) Uani 1 1 d . . . . .
H00O H -0.131466 0.489054 0.912337 0.041 Uiso 1 1 calc R U . . .
C00P C 0.4865(3) 0.7943(3) 0.8382(3) 0.0271(7) Uani 1 1 d . . . . .
C00Q C 0.3015(3) 0.8725(3) 0.7881(3) 0.0291(7) Uani 1 1 d . . . . .
H00C H 0.283026 0.907946 0.870749 0.035 Uiso 1 1 calc R U . . .
H00F H 0.278552 0.924375 0.747623 0.035 Uiso 1 1 calc R U . . .
C00R C 0.5522(3) 0.6189(4) 0.9199(3) 0.0342(8) Uani 1 1 d . . . . .
H00R H 0.574288 0.559522 0.946606 0.041 Uiso 1 1 calc R U . . .
C00S C 0.6455(3) 0.7421(3) 0.9466(3) 0.0346(8) Uani 1 1 d . . . . .
H00S H 0.730763 0.766689 0.992031 0.041 Uiso 1 1 calc R U . . .
C00T C 0.6131(3) 0.8290(3) 0.9063(3) 0.0339(8) Uani 1 1 d . . . . .
H00T H 0.676825 0.912534 0.924890 0.041 Uiso 1 1 calc R U . . .
C00U C 0.3208(3) 0.6776(3) 0.3467(3) 0.0300(7) Uani 1 1 d . . . . .
H00U H 0.368995 0.616589 0.321497 0.036 Uiso 1 1 calc R U . . .
C00V C 0.3617(3) 0.2510(3) 0.4916(3) 0.0392(9) Uani 1 1 d . . . . .
H00V H 0.397637 0.180358 0.468724 0.047 Uiso 1 1 calc R U . . .
C00W C -0.0626(3) 0.6599(3) 1.0625(3) 0.0348(8) Uani 1 1 d . . . . .
H00W H -0.079029 0.620608 1.117527 0.042 Uiso 1 1 calc R U . . .
C00X C -0.0074(3) 0.7960(3) 1.1037(3) 0.0334(8) Uani 1 1 d . . . . .
H00X H 0.012579 0.849070 1.186924 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.3763(3) 0.3422(3) 0.4430(3) 0.0357(8) Uani 1 1 d . . . . .
H00Y H 0.426544 0.345082 0.380988 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.3238(3) 0.7632(3) 0.2917(3) 0.0309(8) Uani 1 1 d . . . . .
C010 C 0.2392(4) 0.2116(3) 0.6560(3) 0.0400(9) Uani 1 1 d . . . . .
H01A H 0.224666 0.272096 0.732140 0.060 Uiso 1 1 calc R U . . .
H01B H 0.307846 0.174992 0.670375 0.060 Uiso 1 1 calc R U . . .
H01C H 0.155421 0.140122 0.615233 0.060 Uiso 1 1 calc R U . . .


_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
S001 C00F 1.761(3) . ?
S001 C008 1.785(3) . ?
Cl02 C00Z 1.748(3) . ?
O003 C009 1.394(3) . ?
O003 C00K 1.408(3) . ?
O004 C00M 1.212(4) . ?
N005 C00M 1.382(4) . ?
N005 C00C 1.408(4) . ?
N005 C00E 1.484(4) . ?
N006 C00F 1.315(4) . ?
N006 C00Y 1.375(5) . ?
N007 C00F 1.373(4) . ?
N007 C00V 1.375(4) . ?
N007 C010 1.467(4) . ?
C008 C00A 1.343(4) . ?
C008 C00B 1.496(4) . ?
C009 C00D 1.389(4) . ?
C009 C00L 1.392(4) . ?
C00A C00Q 1.516(4) . ?
C00A C00E 1.517(4) . ?
C00B C00H 1.401(4) . ?
C00B C00P 1.407(4) . ?
C00C C00I 1.397(5) . ?
C00C C00J 1.399(4) . ?
C00D C00O 1.393(4) . ?
C00D H00D 0.9400 . ?
C00E C00K 1.576(4) . ?
C00E H00E 0.9900 . ?
C00G C00J 1.385(5) . ?
C00G C00Z 1.396(5) . ?
C00G H00G 0.9400 . ?
C00H C00R 1.399(4) . ?
C00H H00H 0.9400 . ?
C00I C00U 1.384(4) . ?
C00I H00I 0.9400 . ?
C00J H00J 0.9400 . ?
C00K C00M 1.537(4) . ?
C00K H00K 0.9900 . ?
C00L C00X 1.374(4) . ?
C00L H00L 0.9400 . ?
C00N C00P 1.507(4) . ?
C00N C00Q 1.521(5) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00O C00W 1.383(5) . ?
C00O H00O 0.9400 . ?
C00P C00T 1.404(4) . ?
C00Q H00C 0.9800 . ?
C00Q H00F 0.9800 . ?
C00R C00S 1.384(5) . ?
C00R H00R 0.9400 . ?
C00S C00T 1.386(5) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00U C00Z 1.384(4) . ?
C00U H00U 0.9400 . ?
C00V C00Y 1.371(5) . ?
C00V H00V 0.9400 . ?
C00W C00X 1.381(5) . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
C00Y H00Y 0.9400 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 H01C 0.9700 . ?

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
C00F S001 C008 99.72(13) . . ?
C009 O003 C00K 116.4(2) . . ?
C00M N005 C00C 135.4(3) . . ?
C00M N005 C00E 95.8(2) . . ?
C00C N005 C00E 128.8(3) . . ?
C00F N006 C00Y 105.2(3) . . ?
C00F N007 C00V 105.9(3) . . ?
C00F N007 C010 128.0(3) . . ?
C00V N007 C010 126.0(3) . . ?
C00A C008 C00B 121.4(3) . . ?
C00A C008 S001 120.1(2) . . ?
C00B C008 S001 118.4(2) . . ?
C00D C009 C00L 120.9(3) . . ?
C00D C009 O003 123.6(3) . . ?
C00L C009 O003 115.5(3) . . ?
C008 C00A C00Q 118.6(3) . . ?
C008 C00A C00E 123.3(3) . . ?
C00Q C00A C00E 118.0(3) . . ?
C00H C00B C00P 119.2(3) . . ?
C00H C00B C008 122.9(3) . . ?
C00P C00B C008 117.9(3) . . ?
C00I C00C C00J 120.2(3) . . ?
C00I C00C N005 119.1(3) . . ?
C00J C00C N005 120.6(3) . . ?
C009 C00D C00O 118.6(3) . . ?
C009 C00D H00D 120.7 . . ?
C00O C00D H00D 120.7 . . ?
N005 C00E C00A 114.0(2) . . ?
N005 C00E C00K 86.2(2) . . ?
C00A C00E C00K 116.7(2) . . ?
N005 C00E H00E 112.5 . . ?
C00A C00E H00E 112.5 . . ?
C00K C00E H00E 112.5 . . ?
N006 C00F N007 112.3(3) . . ?
N006 C00F S001 125.1(2) . . ?
N007 C00F S001 122.5(2) . . ?
C00J C00G C00Z 120.0(3) . . ?
C00J C00G H00G 120.0 . . ?
C00Z C00G H00G 120.0 . . ?
C00R C00H C00B 120.7(3) . . ?
C00R C00H H00H 119.7 . . ?
C00B C00H H00H 119.7 . . ?
C00U C00I C00C 120.3(3) . . ?
C00U C00I H00I 119.8 . . ?
C00C C00I H00I 119.8 . . ?
C00G C00J C00C 119.2(3) . . ?
C00G C00J H00J 120.4 . . ?
C00C C00J H00J 120.4 . . ?
O003 C00K C00M 113.7(2) . . ?
O003 C00K C00E 117.1(2) . . ?
C00M C00K C00E 86.2(2) . . ?
O003 C00K H00K 112.5 . . ?
C00M C00K H00K 112.5 . . ?
C00E C00K H00K 112.5 . . ?
C00X C00L C009 119.3(3) . . ?
C00X C00L H00L 120.3 . . ?
C009 C00L H00L 120.3 . . ?
O004 C00M N005 132.5(3) . . ?
O004 C00M C00K 136.0(3) . . ?
N005 C00M C00K 91.4(2) . . ?
C00P C00N C00Q 111.1(3) . . ?
C00P C00N H00A 109.4 . . ?
C00Q C00N H00A 109.4 . . ?
C00P C00N H00B 109.4 . . ?
C00Q C00N H00B 109.4 . . ?
H00A C00N H00B 108.0 . . ?
C00W C00O C00D 120.6(3) . . ?
C00W C00O H00O 119.7 . . ?
C00D C00O H00O 119.7 . . ?
C00T C00P C00B 119.2(3) . . ?
C00T C00P C00N 122.0(3) . . ?
C00B C00P C00N 118.9(3) . . ?
C00A C00Q C00N 110.6(3) . . ?
C00A C00Q H00C 109.5 . . ?
C00N C00Q H00C 109.5 . . ?
C00A C00Q H00F 109.5 . . ?
C00N C00Q H00F 109.5 . . ?
H00C C00Q H00F 108.1 . . ?
C00S C00R C00H 120.1(3) . . ?
C00S C00R H00R 120.0 . . ?
C00H C00R H00R 120.0 . . ?
C00R C00S C00T 119.8(3) . . ?
C00R C00S H00S 120.1 . . ?
C00T C00S H00S 120.1 . . ?
C00S C00T C00P 121.1(3) . . ?
C00S C00T H00T 119.4 . . ?
C00P C00T H00T 119.4 . . ?
C00I C00U C00Z 119.2(3) . . ?
C00I C00U H00U 120.4 . . ?
C00Z C00U H00U 120.4 . . ?
C00Y C00V N007 106.3(3) . . ?
C00Y C00V H00V 126.8 . . ?
N007 C00V H00V 126.8 . . ?
C00X C00W C00O 119.8(3) . . ?
C00X C00W H00W 120.1 . . ?
C00O C00W H00W 120.1 . . ?
C00L C00X C00W 120.7(3) . . ?
C00L C00X H00X 119.6 . . ?
C00W C00X H00X 119.6 . . ?
C00V C00Y N006 110.2(3) . . ?
C00V C00Y H00Y 124.9 . . ?
N006 C00Y H00Y 124.9 . . ?
C00U C00Z C00G 121.0(3) . . ?
C00U C00Z Cl02 119.2(3) . . ?
C00G C00Z Cl02 119.8(2) . . ?
N007 C010 H01A 109.5 . . ?
N007 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
N007 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.101

