# Electronic Supplementary Material (ESI) for ChemComm.
# 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_pm-mp-am-263r
_database_code_depnum_ccdc_archive 'CCDC 2044669'
loop_
_audit_author_name
_audit_author_address
'MILAN PRAMANIK'
;NISER BHUBANESWAR
India
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 F3 N O2 S'
_chemical_formula_sum            'C16 H12 F3 N O2 S'
_chemical_formula_weight         339.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H12F3NO2S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x+, y+, z+'
'-x+, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x+, -y-1/2, z-1/2'

_cell_length_a                   14.97283(16)
_cell_length_b                   5.15517(5)
_cell_length_c                   20.2206(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3507(11)
_cell_angle_gamma                90
_cell_volume                     1560.74(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15403
_cell_measurement_temperature    298.9(2)
_cell_measurement_theta_max      77.0330
_cell_measurement_theta_min      3.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.661
_diffrn_reflns_theta_min         4.373
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -15.00   0.50    2.71    --  -38.50 144.00 112.00  172
  2  ω    -87.00  -7.00   0.50    2.71    --  -38.50 126.00 -55.00  160
  3  ω     28.00 100.00   0.50    2.71    --   48.56-126.00-132.00  144
  4  ω     37.00 111.00   0.50    2.71    --   48.56-144.00  59.00  148
  5  ω     97.00 171.00   0.50    2.71    --  106.21 126.00 -55.00  148
  6  ω     43.00 126.00   0.50    2.71    --  106.21-144.00  59.00  166
  7  ω     87.00 170.00   0.50    2.71    --  106.21 144.00 112.00  166
  8  ω     42.00 113.00   0.50    2.71    --  106.21-126.00-132.00  142
  9  ω    -44.00  31.00   0.50    2.71    --  -38.50  19.00 -30.00  150
 10  ω   -105.00 -35.00   0.50    2.71    --  -38.50 -37.00  30.00  140
 11  ω    -44.00  31.00   0.50    2.71    --  -38.50  19.00  60.00  150
 12  ω    -18.00  52.00   0.50    2.71    --   48.56 -37.00  60.00  140
 13  ω     45.00 115.00   0.50    2.71    --   48.56  37.00-150.00  140
 14  ω    104.00 176.00   0.50    2.71    --  106.21 111.00   0.00  144
 15  ω     38.00 110.00   0.50    2.71    --  106.21 -30.00  60.00  144
 16  ω     38.00 110.00   0.50    2.71    --  106.21 -30.00-150.00  144
 17  ω     38.00 106.00   0.50    2.71    --  106.21 -94.00 -90.00  136
 18  ω     93.00 169.00   0.50    2.71    --  106.21  61.00  60.00  152
 19  ω     38.00 114.00   0.50    2.71    --  106.21 -15.00-120.00  152
 20  ω     37.00 109.00   0.50    2.71    --  106.21-111.00 -60.00  144
 21  ω     42.00 111.00   0.50    2.71    --  106.21 -45.00  90.00  138
 22  ω     37.00 109.00   0.50    2.71    --  106.21-111.00  90.00  144
 23  ω     38.00 106.00   0.50    2.71    --  106.21 -94.00  90.00  136
 24  ω     44.00 119.00   0.50    2.71    --  106.21 -61.00-120.00  150
 25  ω     37.00 109.00   0.50    2.71    --  106.21-111.00-120.00  144
 26  ω    103.00 174.00   0.50    2.71    --  106.21  30.00-180.00  142
 27  ω     37.00 109.00   0.50    2.71    --  106.21-111.00  30.00  144
 28  ω     38.00 106.00   0.50    2.71    --  106.21 -94.00 120.00  136
 29  ω     98.00 175.00   0.50    2.71    --  106.21  15.00   0.00  154
 30  ω    104.00 176.00   0.50    2.71    --  106.21 111.00-180.00  144
 31  ω     93.00 169.00   0.50    2.71    --  106.21  61.00  30.00  152
 32  ω    103.00 171.00   0.50    2.71    --  106.21  77.00-120.00  136
 33  ω     37.00  91.00   0.50    2.71    --   48.56  57.00 -60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0552639000
_diffrn_orient_matrix_UB_12      -0.2516347000
_diffrn_orient_matrix_UB_13      -0.0043117000
_diffrn_orient_matrix_UB_21      -0.0007542000
_diffrn_orient_matrix_UB_22      0.0202147000
_diffrn_orient_matrix_UB_23      -0.0760317000
_diffrn_orient_matrix_UB_31      0.0867571000
_diffrn_orient_matrix_UB_32      -0.1599323000
_diffrn_orient_matrix_UB_33      -0.0028616000
_diffrn_oxdiff_digest_frames     
;
0150728954e6e3d6091eee462e1037b7b200029d73c
;
_diffrn_oxdiff_digest_hkl        
;
01bbfe1f40c2f591204c96ed3d014dac03fc42
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2999
_reflns_number_total             3304
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+0.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C8(H8), C16(H16), C12(H12), C15(H15), C13(H13), C6(H6),
 C14(H14), C7(H7), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.34277(4) 0.43851(10) 0.26275(3) 0.0604(2) Uani 1 1 d . . . . .
O002 O 0.44539(11) 0.3674(3) 0.38423(9) 0.0676(4) Uani 1 1 d . . . . .
O2 O 0.32820(14) 0.4554(4) 0.18976(9) 0.0822(6) Uani 1 1 d . . . . .
N1 N 0.57730(13) 0.5881(4) 0.39233(9) 0.0599(5) Uani 1 1 d . . . . .
H1 H 0.6016 0.7344 0.3828 0.072 Uiso 1 1 calc R . . . .
C11 C 0.63100(15) 0.4113(4) 0.42829(10) 0.0560(5) Uani 1 1 d . . . . .
C10 C 0.49249(15) 0.5548(4) 0.37125(11) 0.0555(5) Uani 1 1 d . . . . .
C9 C 0.45944(16) 0.7673(4) 0.32808(13) 0.0634(6) Uani 1 1 d . . . . .
H9 H 0.4841 0.9317 0.3333 0.076 Uiso 1 1 calc R . . . .
C5 C 0.23822(15) 0.5288(4) 0.29925(11) 0.0581(5) Uani 1 1 d . . . . .
C8 C 0.39704(16) 0.7350(4) 0.28278(13) 0.0625(6) Uani 1 1 d . . . . .
H8 H 0.3797 0.8812 0.2590 0.075 Uiso 1 1 calc R . . . .
C16 C 0.59562(17) 0.2308(5) 0.47175(11) 0.0651(6) Uani 1 1 d . . . . .
H16 H 0.5344 0.2231 0.4788 0.078 Uiso 1 1 calc R . . . .
C12 C 0.72277(17) 0.4252(5) 0.41905(12) 0.0685(6) Uani 1 1 d . . . . .
H12 H 0.7467 0.5500 0.3911 0.082 Uiso 1 1 calc R . . . .
F2 F -0.07739(16) 0.6662(10) 0.35048(17) 0.1835(15) Uani 1 1 d . . . . .
C2 C 0.07832(18) 0.6712(7) 0.35334(14) 0.0776(7) Uani 1 1 d . . . . .
F3 F -0.0216(2) 0.6809(10) 0.44151(14) 0.2020(18) Uani 1 1 d . . . . .
C15 C 0.6526(2) 0.0626(5) 0.50435(14) 0.0785(8) Uani 1 1 d . . . . .
H15 H 0.6294 -0.0579 0.5339 0.094 Uiso 1 1 calc R . . . .
C13 C 0.7778(2) 0.2546(6) 0.45130(15) 0.0825(8) Uani 1 1 d . . . . .
H13 H 0.8392 0.2622 0.4446 0.099 Uiso 1 1 calc R . . . .
C6 C 0.2205(2) 0.4696(7) 0.36363(14) 0.0843(8) Uani 1 1 d . . . . .
H6 H 0.2627 0.3828 0.3892 0.101 Uiso 1 1 calc R . . . .
F1 F -0.0194(2) 1.0018(8) 0.3804(3) 0.229(2) Uani 1 1 d . . . . .
C14 C 0.7428(2) 0.0707(6) 0.49382(16) 0.0852(8) Uani 1 1 d . . . . .
H14 H 0.7804 -0.0467 0.5151 0.102 Uiso 1 1 calc R . . . .
C7 C 0.1396(2) 0.5392(8) 0.39047(15) 0.0921(10) Uani 1 1 d . . . . .
H7 H 0.1267 0.4960 0.4340 0.111 Uiso 1 1 calc R . . . .
C4 C 0.1761(2) 0.6554(8) 0.26083(14) 0.0900(9) Uani 1 1 d . . . . .
H4 H 0.1879 0.6915 0.2167 0.108 Uiso 1 1 calc R . . . .
C3 C 0.0962(2) 0.7283(8) 0.28839(16) 0.1011(11) Uani 1 1 d . . . . .
H3 H 0.0540 0.8165 0.2630 0.121 Uiso 1 1 calc R . . . .
C1 C -0.0080(3) 0.7574(10) 0.3820(2) 0.1102(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O2 1.4931(19) . ?
S001 C5 1.796(2) . ?
S001 C8 1.777(2) . ?
O002 C10 1.226(3) . ?
N1 H1 0.8600 . ?
N1 C11 1.414(3) . ?
N1 C10 1.348(3) . ?
C11 C16 1.387(3) . ?
C11 C12 1.390(3) . ?
C10 C9 1.484(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.315(4) . ?
C5 C6 1.365(3) . ?
C5 C4 1.373(4) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(4) . ?
F2 C1 1.304(5) . ?
C2 C7 1.364(4) . ?
C2 C3 1.374(4) . ?
C2 C1 1.488(4) . ?
F3 C1 1.283(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(4) . ?
F1 C1 1.272(5) . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.376(4) . ?
C3 H3 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
O2 S001 C5 105.57(11) . . ?
O2 S001 C8 103.82(12) . . ?
C8 S001 C5 94.69(10) . . ?
C11 N1 H1 116.1 . . ?
C10 N1 H1 116.1 . . ?
C10 N1 C11 127.73(18) . . ?
C16 C11 N1 122.7(2) . . ?
C16 C11 C12 120.1(2) . . ?
C12 C11 N1 117.21(19) . . ?
O002 C10 N1 125.1(2) . . ?
O002 C10 C9 121.2(2) . . ?
N1 C10 C9 113.70(18) . . ?
C10 C9 H9 118.3 . . ?
C8 C9 C10 123.3(2) . . ?
C8 C9 H9 118.3 . . ?
C6 C5 S001 120.6(2) . . ?
C6 C5 C4 120.7(2) . . ?
C4 C5 S001 118.67(18) . . ?
S001 C8 H8 116.9 . . ?
C9 C8 S001 126.14(18) . . ?
C9 C8 H8 116.9 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 118.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C2 C7 C6 120.2(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
F2 C1 C2 113.2(3) . . ?
F3 C1 F2 102.6(4) . . ?
F3 C1 C2 114.7(4) . . ?
F1 C1 F2 103.7(5) . . ?
F1 C1 C2 113.8(3) . . ?
F1 C1 F3 107.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C5 C6 C7 -179.6(3) . . . . ?
S001 C5 C4 C3 -179.3(3) . . . . ?
O002 C10 C9 C8 -26.0(3) . . . . ?
O2 S001 C5 C6 162.6(2) . . . . ?
O2 S001 C5 C4 -16.6(3) . . . . ?
O2 S001 C8 C9 -144.6(2) . . . . ?
N1 C11 C16 C15 179.2(2) . . . . ?
N1 C11 C12 C13 -178.4(2) . . . . ?
N1 C10 C9 C8 152.6(2) . . . . ?
C11 N1 C10 O002 5.4(4) . . . . ?
C11 N1 C10 C9 -173.3(2) . . . . ?
C11 C16 C15 C14 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C10 N1 C11 C16 -29.6(3) . . . . ?
C10 N1 C11 C12 150.9(2) . . . . ?
C10 C9 C8 S001 -1.7(3) . . . . ?
C5 S001 C8 C9 108.1(2) . . . . ?
C5 C6 C7 C2 -1.3(6) . . . . ?
C5 C4 C3 C2 -1.0(6) . . . . ?
C8 S001 C5 C6 -91.7(2) . . . . ?
C8 S001 C5 C4 89.2(3) . . . . ?
C16 C11 C12 C13 2.1(4) . . . . ?
C16 C15 C14 C13 1.8(5) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C6 C5 C4 C3 1.6(6) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C7 C2 C1 F2 -122.1(5) . . . . ?
C7 C2 C1 F3 -4.9(6) . . . . ?
C7 C2 C1 F1 119.9(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C3 C2 C7 C6 1.9(6) . . . . ?
C3 C2 C1 F2 58.4(6) . . . . ?
C3 C2 C1 F3 175.6(4) . . . . ?
C3 C2 C1 F1 -59.7(6) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?

_shelx_SHELXL_version_number     2015/1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.475
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_pm_mp_963
_database_code_depnum_ccdc_archive 'CCDC 2044667'
loop_
_audit_author_name
_audit_author_address
'MILAN PRAMANIK'
;NISER BHUBANESWAR
India
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 N O2 S'
_chemical_formula_sum            'C17 H17 N O2 S'
_chemical_formula_weight         299.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+1/2, y+1/2, -z+1/2'
'-x+, -y+, -z+'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.77820(12)
_cell_length_b                   17.7960(2)
_cell_length_c                   18.3352(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.9230(12)
_cell_angle_gamma                90
_cell_volume                     3121.73(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34333
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2900
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.673
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  28.00   0.50    1.00    --  -38.50  82.00 -77.00  186
  2  ω    -17.00  75.00   0.50    1.00    --   48.56 -82.00 161.00  184
  3  ω    103.00 168.00   0.50    5.00    --  101.38  82.00 -77.00  130
  4  ω     35.00 128.00   0.50    5.00    --  101.38 -82.00 161.00  186
  5  ω    -42.00  28.00   0.50    1.00    --  -38.50  37.00 120.00  140
  6  ω    -42.00  28.00   0.50    1.00    --  -38.50  37.00  30.00  140
  7  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -37.00 -90.00  140
  8  ω    -50.00  24.00   0.50    1.00    --  -38.50  57.00 -90.00  148
  9  ω    -50.00  24.00   0.50    1.00    --  -38.50  57.00-120.00  148
 10  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -37.00 120.00  140
 11  ω     43.00 117.00   0.50    1.00    --   48.56  19.00  60.00  148
 12  ω     39.00 115.00   0.50    5.00    --  101.38 -61.00  30.00  152
 13  ω     33.00 110.00   0.50    5.00    --  101.38 -15.00  90.00  154
 14  ω     97.00 166.00   0.50    5.00    --  101.38  45.00-120.00  138
 15  ω     88.00 164.00   0.50    5.00    --  101.38  61.00-150.00  152
 16  ω     33.00 107.00   0.50    5.00    --  101.38 -94.00 120.00  148
 17  ω     39.00 115.00   0.50    5.00    --  101.38 -61.00 -90.00  152
 18  ω     88.00 164.00   0.50    5.00    --  101.38  61.00-180.00  152
 19  ω     33.00 107.00   0.50    5.00    --  101.38 -94.00   0.00  148
 20  ω     32.00 109.00   0.50    5.00    --  101.38-111.00   0.00  154
 21  ω     37.00 106.00   0.50    5.00    --  101.38 -45.00   0.00  138
 22  ω     33.00 105.00   0.50    5.00    --  101.38 -30.00-150.00  144
 23  ω    103.00 166.00   0.50    5.00    --  101.38  77.00 -60.00  126
 24  ω     33.00 107.00   0.50    5.00    --  101.38 -94.00  30.00  148
 25  ω    103.00 166.00   0.50    5.00    --  101.38  77.00-120.00  126
 26  ω     33.00 107.00   0.50    5.00    --  101.38 -94.00 150.00  148
 27  ω     39.00 115.00   0.50    5.00    --  101.38 -61.00-180.00  152
 28  ω     37.00 105.00   0.50    5.00    --  101.38 -45.00-120.00  136
 29  ω    112.00 166.00   0.50    5.00    --  101.38  77.00  30.00  108
 30  ω     93.00 121.00   0.50    5.00    --  101.38 -77.00   0.00   56
 31  ω     80.00 106.00   0.50    5.00    --  101.38 -94.00-120.00   52
 32  ω    104.00 129.00   0.50    5.00    --  101.38  77.00 -90.00   50
 33  ω     69.00 108.00   0.50    5.00    --  101.38-111.00-150.00   78
 34  ω     33.00 105.00   0.50    5.00    --  101.38 -30.00 -60.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6041
_reflns_number_total             6378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+1.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H007(0.024) H008(0.023) H00C(0.025) H00D(0.024) H00E(0.026)
 H00H(0.025) H00J(0.025) H00K(0.025) H00M(0.029) H00N(0.027) H00P(0.026)
 H00Q(0.027) H00R(0.027) H00S(0.025) H00T(0.027) H00A(0.033) H00B(0.033)
 H00V(0.032) H00F(0.03) H00G(0.03) H00X(0.032) H00Y(0.031) H00Z(0.031)
 H010(0.026) H011(0.033) H012(0.04) H013(0.039) H014(0.037) H01D(0.045)
 H01E(0.045) H01F(0.045) H01A(0.047) H01B(0.047) H01C(0.047)
 Fixed X: H007(0.4114) H008(0.9094) H00C(0.9332) H00D(0.4504) H00E(0.4358)
 H00H(0.3781) H00J(0.8639) H00K(0.9441) H00M(0.7308) H00N(0.5258) H00P(0.0723)
 H00Q(0.4926) H00R(0.0019) H00S(0.5725) H00T(0.3612) H00A(0.7735) H00B(0.7194)
 H00V(0.6593) H00F(0.2411) H00G(0.2963) H00X(0.0747) H00Y(0.5389) H00Z(0.2252)
 H010(0.8517) H011(0.7533) H012(0.1091) H013(0.2096) H014(0.2661) H01D(0.1819)
 H01E(0.1018) H01F(0.0447) H01A(0.6534) H01B(0.5194) H01C(0.5731)
 Fixed Y: H007(0.2643) H008(0.1987) H00C(0.2689) H00D(0.2877) H00E(0.2007)
 H00H(0.3465) H00J(0.1485) H00K(0.1917) H00M(0.3144) H00N(0.4884) H00P(0.3223)
 H00Q(0.1015) H00R(0.383) H00S(0.1457) H00T(0.1402) H00A(0.0681) H00B(0.1499)
 H00V(0.5015) H00F(0.3604) H00G(0.4397) H00X(-0.0052) H00Y(0.5528) H00Z(0.1968)
 H010(0.341) H011(0.382) H012(-0.0482) H013(0.0291) H014(0.1517) H01D(0.4501)
 H01E(0.4971) H01F(0.4183) H01A(0.0691) H01B(0.0996) H01C(0.0181)
 Fixed Z: H007(0.6155) H008(0.6156) H00C(0.7175) H00D(0.4954) H00E(0.7179)
 H00H(0.381) H00J(0.369) H00K(0.4894) H00M(0.905) H00N(0.7922) H00P(0.5433)
 H00Q(0.4203) H00R(0.4304) H00S(0.54) H00T(0.8054) H00A(0.2706) H00B(0.2482)
 H00V(1.0141) H00F(0.2612) H00G(0.2922) H00X(0.8364) H00Y(0.9032) H00Z(0.9117)
 H010(0.7962) H011(1.015) H012(0.9582) H013(1.0559) H014(1.0326) H01D(0.1666)
 H01E(0.2168) H01F(0.1866) H01A(0.1459) H01B(0.1705) H01C(0.1928)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.61279(3) 0.34620(2) 0.75126(2) 0.02348(11) Uani 1 1 d . . . . .
S002 S 0.12081(3) 0.13423(2) 0.76812(2) 0.02354(11) Uani 1 1 d . . . . .
O003 O 0.62044(10) 0.24800(6) 0.62938(5) 0.0240(2) Uani 1 1 d . . . . .
O004 O 0.12110(10) 0.21995(6) 0.63198(6) 0.0247(2) Uani 1 1 d . . . . .
O005 O 0.60837(10) 0.09709(6) 0.31184(5) 0.0250(2) Uani 1 1 d . . . . .
O006 O 0.12766(10) 0.40619(6) 0.32803(6) 0.0256(2) Uani 1 1 d . . . . .
N007 N 0.32221(11) 0.26256(6) 0.60006(6) 0.0197(2) Uani 1 1 d . . . . .
H007 H 0.4114 0.2643 0.6155 0.024 Uiso 1 1 calc R . . . .
N008 N 0.82139(11) 0.20506(6) 0.59846(6) 0.0194(2) Uani 1 1 d . . . . .
H008 H 0.9094 0.1987 0.6156 0.023 Uiso 1 1 calc R . . . .
C009 C 0.24972(13) 0.22619(7) 0.64517(7) 0.0188(3) Uani 1 1 d . . . . .
C00A C 0.74925(13) 0.24239(7) 0.64302(7) 0.0183(3) Uani 1 1 d . . . . .
C00B C 0.66842(14) 0.12233(7) 0.38163(8) 0.0204(3) Uani 1 1 d . . . . .
C00C C 0.83740(14) 0.27756(8) 0.70854(8) 0.0207(3) Uani 1 1 d . . . . .
H00C H 0.9332 0.2689 0.7175 0.025 Uiso 1 1 calc R . . . .
C00D C 0.35973(14) 0.30621(7) 0.48202(8) 0.0198(3) Uani 1 1 d . . . . .
H00D H 0.4504 0.2877 0.4954 0.024 Uiso 1 1 calc R . . . .
C00E C 0.33979(14) 0.19424(8) 0.71210(8) 0.0214(3) Uani 1 1 d . . . . .
H00E H 0.4358 0.2007 0.7179 0.026 Uiso 1 1 calc R . . . .
C00F C 0.26931(13) 0.29792(7) 0.53091(7) 0.0185(3) Uani 1 1 d . . . . .
C00G C 0.62993(14) 0.39559(8) 0.83713(8) 0.0210(3) Uani 1 1 d . . . . .
C00H C 0.31683(14) 0.34176(7) 0.41336(8) 0.0205(3) Uani 1 1 d . . . . .
H00H H 0.3781 0.3465 0.3810 0.025 Uiso 1 1 calc R . . . .
C00I C 0.76626(13) 0.17542(7) 0.52647(7) 0.0188(3) Uani 1 1 d . . . . .
C00J C 0.80500(14) 0.14845(7) 0.40288(8) 0.0206(3) Uani 1 1 d . . . . .
H00J H 0.8639 0.1485 0.3690 0.025 Uiso 1 1 calc R . . . .
C00K C 0.85268(14) 0.17454(7) 0.47519(8) 0.0204(3) Uani 1 1 d . . . . .
H00K H 0.9441 0.1917 0.4894 0.025 Uiso 1 1 calc R . . . .
C00L C 0.14872(14) 0.09992(8) 0.86159(8) 0.0215(3) Uani 1 1 d . . . . .
C00M C 0.69525(15) 0.36288(8) 0.90429(8) 0.0245(3) Uani 1 1 d . . . . .
H00M H 0.7308 0.3144 0.9050 0.029 Uiso 1 1 calc R . . . .
C00N C 0.57110(14) 0.46686(8) 0.83692(8) 0.0227(3) Uani 1 1 d . . . . .
H00N H 0.5258 0.4884 0.7922 0.027 Uiso 1 1 calc R . . . .
C00O C 0.18156(14) 0.37011(8) 0.39358(8) 0.0207(3) Uani 1 1 d . . . . .
C00P C 0.13381(14) 0.32709(8) 0.51104(8) 0.0213(3) Uani 1 1 d . . . . .
H00P H 0.0723 0.3223 0.5433 0.026 Uiso 1 1 calc R . . . .
C00Q C 0.58280(14) 0.12057(8) 0.43388(8) 0.0222(3) Uani 1 1 d . . . . .
H00Q H 0.4926 0.1015 0.4203 0.027 Uiso 1 1 calc R . . . .
C00R C 0.09160(15) 0.36313(8) 0.44317(8) 0.0229(3) Uani 1 1 d . . . . .
H00R H 0.0019 0.3830 0.4304 0.027 Uiso 1 1 calc R . . . .
C00S C 0.63056(14) 0.14694(8) 0.50570(8) 0.0211(3) Uani 1 1 d . . . . .
H00S H 0.5725 0.1457 0.5400 0.025 Uiso 1 1 calc R . . . .
C00T C 0.29345(14) 0.15648(8) 0.76526(8) 0.0223(3) Uani 1 1 d . . . . .
H00T H 0.3612 0.1402 0.8054 0.027 Uiso 1 1 calc R . . . .
C00U C 0.69051(16) 0.09882(9) 0.25567(8) 0.0273(3) Uani 1 1 d . . . . .
H00A H 0.7735 0.0681 0.2706 0.033 Uiso 1 1 calc R . . . .
H00B H 0.7194 0.1499 0.2482 0.033 Uiso 1 1 calc R . . . .
C00V C 0.65026(15) 0.47455(8) 0.96985(8) 0.0269(3) Uani 1 1 d . . . . .
H00V H 0.6593 0.5015 1.0141 0.032 Uiso 1 1 calc R . . . .
C00W C 0.21290(15) 0.41043(8) 0.27323(8) 0.0251(3) Uani 1 1 d . . . . .
H00F H 0.2411 0.3604 0.2612 0.030 Uiso 1 1 calc R . . . .
H00G H 0.2963 0.4397 0.2922 0.030 Uiso 1 1 calc R . . . .
C00X C 0.11288(16) 0.02644(8) 0.87572(9) 0.0268(3) Uani 1 1 d . . . . .
H00X H 0.0747 -0.0052 0.8364 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.58010(15) 0.50566(8) 0.90335(9) 0.0262(3) Uani 1 1 d . . . . .
H00Y H 0.5389 0.5528 0.9032 0.031 Uiso 1 1 calc R . . . .
C00Z C 0.20391(16) 0.14718(8) 0.92074(9) 0.0262(3) Uani 1 1 d . . . . .
H00Z H 0.2252 0.1968 0.9117 0.031 Uiso 1 1 calc R . . . .
C010 C 0.78694(14) 0.32156(8) 0.75623(8) 0.0218(3) Uani 1 1 d . . . . .
H010 H 0.8517 0.3410 0.7962 0.026 Uiso 1 1 calc R . . . .
C011 C 0.70701(16) 0.40314(9) 0.97027(8) 0.0275(3) Uani 1 1 d . . . . .
H011 H 0.7533 0.3820 1.0150 0.033 Uiso 1 1 calc R . . . .
C012 C 0.13438(19) 0.00060(9) 0.94869(10) 0.0336(4) Uani 1 1 d . . . . .
H012 H 0.1091 -0.0482 0.9582 0.040 Uiso 1 1 calc R . . . .
C013 C 0.19308(17) 0.04706(9) 1.00723(9) 0.0325(3) Uani 1 1 d . . . . .
H013 H 0.2096 0.0291 1.0559 0.039 Uiso 1 1 calc R . . . .
C014 C 0.22725(17) 0.12032(9) 0.99320(9) 0.0306(3) Uani 1 1 d . . . . .
H014 H 0.2661 0.1517 1.0326 0.037 Uiso 1 1 calc R . . . .
C015 C 0.12758(16) 0.44736(9) 0.20458(8) 0.0298(3) Uani 1 1 d . . . . .
H01D H 0.1819 0.4501 0.1666 0.045 Uiso 1 1 calc GR . . . .
H01E H 0.1018 0.4971 0.2168 0.045 Uiso 1 1 calc GR . . . .
H01F H 0.0447 0.4183 0.1866 0.045 Uiso 1 1 calc GR . . . .
C016 C 0.60098(17) 0.06867(10) 0.18479(8) 0.0310(3) Uani 1 1 d . . . . .
H01A H 0.6534 0.0691 0.1459 0.047 Uiso 1 1 calc GR . . . .
H01B H 0.5194 0.0996 0.1705 0.047 Uiso 1 1 calc GR . . . .
H01C H 0.5731 0.0181 0.1928 0.047 Uiso 1 1 calc GR . . . .


_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 C00G 1.7806(14) . ?
S001 C010 1.7425(14) . ?
S002 C00L 1.7864(14) . ?
S002 C00T 1.7452(14) . ?
O003 C00A 1.2365(16) . ?
O004 C009 1.2357(16) . ?
O005 C00B 1.3688(16) . ?
O005 C00U 1.4313(16) . ?
O006 C00O 1.3684(17) . ?
O006 C00W 1.4339(16) . ?
N007 H007 0.8600 . ?
N007 C009 1.3593(17) . ?
N007 C00F 1.4142(17) . ?
N008 H008 0.8600 . ?
N008 C00A 1.3581(17) . ?
N008 C00I 1.4202(17) . ?
C009 C00E 1.4691(19) . ?
C00A C00C 1.4663(19) . ?
C00B C00J 1.3916(19) . ?
C00B C00Q 1.3969(18) . ?
C00C H00C 0.9300 . ?
C00C C010 1.3414(19) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.3910(18) . ?
C00D C00H 1.3938(19) . ?
C00E H00E 0.9300 . ?
C00E C00T 1.3377(19) . ?
C00F C00P 1.3993(19) . ?
C00G C00M 1.392(2) . ?
C00G C00N 1.3923(19) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.3919(19) . ?
C00I C00K 1.3880(18) . ?
C00I C00S 1.3978(19) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.3913(19) . ?
C00K H00K 0.9300 . ?
C00L C00X 1.392(2) . ?
C00L C00Z 1.390(2) . ?
C00M H00M 0.9300 . ?
C00M C011 1.390(2) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.387(2) . ?
C00O C00R 1.3951(19) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.385(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.3851(19) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00U C016 1.508(2) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.385(2) . ?
C00V C011 1.386(2) . ?
C00W H00F 0.9700 . ?
C00W H00G 0.9700 . ?
C00W C015 1.509(2) . ?
C00X H00X 0.9300 . ?
C00X C012 1.389(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.386(2) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.382(2) . ?
C013 H013 0.9300 . ?
C013 C014 1.383(2) . ?
C014 H014 0.9300 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 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
C010 S001 C00G 99.53(6) . . ?
C00T S002 C00L 98.59(7) . . ?
C00B O005 C00U 118.01(11) . . ?
C00O O006 C00W 117.77(11) . . ?
C009 N007 H007 115.9 . . ?
C009 N007 C00F 128.11(11) . . ?
C00F N007 H007 115.9 . . ?
C00A N008 H008 116.7 . . ?
C00A N008 C00I 126.60(11) . . ?
C00I N008 H008 116.7 . . ?
O004 C009 N007 124.15(12) . . ?
O004 C009 C00E 122.61(12) . . ?
N007 C009 C00E 113.24(11) . . ?
O003 C00A N008 123.49(12) . . ?
O003 C00A C00C 122.21(12) . . ?
N008 C00A C00C 114.28(11) . . ?
O005 C00B C00J 124.95(12) . . ?
O005 C00B C00Q 115.58(12) . . ?
C00J C00B C00Q 119.47(13) . . ?
C00A C00C H00C 118.3 . . ?
C010 C00C C00A 123.38(12) . . ?
C010 C00C H00C 118.3 . . ?
C00F C00D H00D 119.4 . . ?
C00F C00D C00H 121.16(12) . . ?
C00H C00D H00D 119.4 . . ?
C009 C00E H00E 117.7 . . ?
C00T C00E C009 124.63(12) . . ?
C00T C00E H00E 117.7 . . ?
C00D C00F N007 117.48(11) . . ?
C00D C00F C00P 119.12(12) . . ?
C00P C00F N007 123.35(12) . . ?
C00M C00G S001 121.19(11) . . ?
C00M C00G C00N 119.80(13) . . ?
C00N C00G S001 118.94(11) . . ?
C00D C00H H00H 120.3 . . ?
C00O C00H C00D 119.50(12) . . ?
C00O C00H H00H 120.3 . . ?
C00K C00I N008 117.80(12) . . ?
C00K C00I C00S 119.20(12) . . ?
C00S C00I N008 122.99(12) . . ?
C00B C00J H00J 120.3 . . ?
C00K C00J C00B 119.44(12) . . ?
C00K C00J H00J 120.3 . . ?
C00I C00K C00J 121.22(12) . . ?
C00I C00K H00K 119.4 . . ?
C00J C00K H00K 119.4 . . ?
C00X C00L S002 120.35(11) . . ?
C00Z C00L S002 119.96(11) . . ?
C00Z C00L C00X 119.68(13) . . ?
C00G C00M H00M 120.2 . . ?
C011 C00M C00G 119.65(13) . . ?
C011 C00M H00M 120.2 . . ?
C00G C00N H00N 120.0 . . ?
C00Y C00N C00G 119.99(13) . . ?
C00Y C00N H00N 120.0 . . ?
O006 C00O C00H 124.87(12) . . ?
O006 C00O C00R 115.71(12) . . ?
C00H C00O C00R 119.41(13) . . ?
C00F C00P H00P 120.1 . . ?
C00R C00P C00F 119.74(12) . . ?
C00R C00P H00P 120.1 . . ?
C00B C00Q H00Q 119.6 . . ?
C00S C00Q C00B 120.82(13) . . ?
C00S C00Q H00Q 119.6 . . ?
C00O C00R H00R 119.5 . . ?
C00P C00R C00O 121.06(13) . . ?
C00P C00R H00R 119.5 . . ?
C00I C00S H00S 120.1 . . ?
C00Q C00S C00I 119.77(12) . . ?
C00Q C00S H00S 120.1 . . ?
S002 C00T H00T 116.2 . . ?
C00E C00T S002 127.67(11) . . ?
C00E C00T H00T 116.2 . . ?
O005 C00U H00A 110.2 . . ?
O005 C00U H00B 110.2 . . ?
O005 C00U C016 107.48(12) . . ?
H00A C00U H00B 108.5 . . ?
C016 C00U H00A 110.2 . . ?
C016 C00U H00B 110.2 . . ?
C00Y C00V H00V 120.1 . . ?
C00Y C00V C011 119.76(13) . . ?
C011 C00V H00V 120.1 . . ?
O006 C00W H00F 110.1 . . ?
O006 C00W H00G 110.1 . . ?
O006 C00W C015 107.82(11) . . ?
H00F C00W H00G 108.5 . . ?
C015 C00W H00F 110.1 . . ?
C015 C00W H00G 110.1 . . ?
C00L C00X H00X 120.1 . . ?
C012 C00X C00L 119.77(14) . . ?
C012 C00X H00X 120.1 . . ?
C00N C00Y H00Y 119.9 . . ?
C00V C00Y C00N 120.27(13) . . ?
C00V C00Y H00Y 119.9 . . ?
C00L C00Z H00Z 120.0 . . ?
C014 C00Z C00L 119.98(14) . . ?
C014 C00Z H00Z 120.0 . . ?
S001 C010 H010 116.6 . . ?
C00C C010 S001 126.86(11) . . ?
C00C C010 H010 116.6 . . ?
C00M C011 H011 119.8 . . ?
C00V C011 C00M 120.44(14) . . ?
C00V C011 H011 119.8 . . ?
C00X C012 H012 119.8 . . ?
C013 C012 C00X 120.39(14) . . ?
C013 C012 H012 119.8 . . ?
C012 C013 H013 120.1 . . ?
C012 C013 C014 119.80(14) . . ?
C014 C013 H013 120.1 . . ?
C00Z C014 H014 119.8 . . ?
C013 C014 C00Z 120.34(15) . . ?
C013 C014 H014 119.8 . . ?
C00W C015 H01D 109.5 . . ?
C00W C015 H01E 109.5 . . ?
C00W C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C00U C016 H01A 109.5 . . ?
C00U C016 H01B 109.5 . . ?
C00U C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00G C00M C011 179.89(11) . . . . ?
S001 C00G C00N C00Y 178.41(10) . . . . ?
S002 C00L C00X C012 -179.62(12) . . . . ?
S002 C00L C00Z C014 -179.18(11) . . . . ?
O003 C00A C00C C010 -3.7(2) . . . . ?
O004 C009 C00E C00T -0.7(2) . . . . ?
O005 C00B C00J C00K 178.27(12) . . . . ?
O005 C00B C00Q C00S -177.92(12) . . . . ?
O006 C00O C00R C00P 179.40(13) . . . . ?
N007 C009 C00E C00T 179.41(13) . . . . ?
N007 C00F C00P C00R 177.86(12) . . . . ?
N008 C00A C00C C010 174.85(13) . . . . ?
N008 C00I C00K C00J -178.10(12) . . . . ?
N008 C00I C00S C00Q 178.47(12) . . . . ?
C009 N007 C00F C00D -156.21(13) . . . . ?
C009 N007 C00F C00P 26.3(2) . . . . ?
C009 C00E C00T S002 1.5(2) . . . . ?
C00A N008 C00I C00K 147.58(13) . . . . ?
C00A N008 C00I C00S -32.9(2) . . . . ?
C00A C00C C010 S001 -0.3(2) . . . . ?
C00B O005 C00U C016 -179.80(12) . . . . ?
C00B C00J C00K C00I -0.4(2) . . . . ?
C00B C00Q C00S C00I -0.3(2) . . . . ?
C00D C00F C00P C00R 0.4(2) . . . . ?
C00D C00H C00O O006 179.81(12) . . . . ?
C00D C00H C00O C00R 0.6(2) . . . . ?
C00F N007 C009 O004 -1.5(2) . . . . ?
C00F N007 C009 C00E 178.35(12) . . . . ?
C00F C00D C00H C00O 0.6(2) . . . . ?
C00F C00P C00R C00O 0.8(2) . . . . ?
C00G S001 C010 C00C 174.29(13) . . . . ?
C00G C00M C011 C00V 2.1(2) . . . . ?
C00G C00N C00Y C00V 1.5(2) . . . . ?
C00H C00D C00F N007 -178.72(12) . . . . ?
C00H C00D C00F C00P -1.1(2) . . . . ?
C00H C00O C00R C00P -1.3(2) . . . . ?
C00I N008 C00A O003 8.5(2) . . . . ?
C00I N008 C00A C00C -170.04(12) . . . . ?
C00J C00B C00Q C00S 2.3(2) . . . . ?
C00K C00I C00S C00Q -2.1(2) . . . . ?
C00L S002 C00T C00E -170.50(14) . . . . ?
C00L C00X C012 C013 -1.0(2) . . . . ?
C00L C00Z C014 C013 -1.4(2) . . . . ?
C00M C00G C00N C00Y 1.3(2) . . . . ?
C00N C00G C00M C011 -3.0(2) . . . . ?
C00O O006 C00W C015 175.96(12) . . . . ?
C00Q C00B C00J C00K -2.0(2) . . . . ?
C00S C00I C00K C00J 2.4(2) . . . . ?
C00T S002 C00L C00X -119.92(12) . . . . ?
C00T S002 C00L C00Z 61.38(12) . . . . ?
C00U O005 C00B C00J -1.3(2) . . . . ?
C00U O005 C00B C00Q 178.95(12) . . . . ?
C00W O006 C00O C00H 4.8(2) . . . . ?
C00W O006 C00O C00R -176.00(12) . . . . ?
C00X C00L C00Z C014 2.1(2) . . . . ?
C00X C012 C013 C014 1.7(2) . . . . ?
C00Y C00V C011 C00M 0.7(2) . . . . ?
C00Z C00L C00X C012 -0.9(2) . . . . ?
C010 S001 C00G C00M -53.48(13) . . . . ?
C010 S001 C00G C00N 129.42(11) . . . . ?
C011 C00V C00Y C00N -2.5(2) . . . . ?
C012 C013 C014 C00Z -0.5(2) . . . . ?

_shelx_SHELXL_version_number     2015/1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
