# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1037
_database_code_depnum_ccdc_archive 'CCDC 2044668'
loop_
_audit_author_name
_audit_author_address
'MILAN PRAMANIK'
;NISER BHUBANESWAR
India
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_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         'C23 H23 N O S2'
_chemical_formula_sum            'C23 H23 N O S2'
_chemical_formula_weight         393.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H31 N O S2 '
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/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                   12.4011(2)
_cell_length_b                   18.3334(4)
_cell_length_c                   9.57886(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.0519(16)
_cell_angle_gamma                90
_cell_volume                     2177.43(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14619
_cell_measurement_temperature    298.85(10)
_cell_measurement_theta_max      74.8980
_cell_measurement_theta_min      3.6220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41345
_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            WHITE
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.238
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.85(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -3.00   0.50    2.95    --  -38.50 121.00  28.00  164
  2  ω   -106.00 -21.00   0.50    2.95    --  -38.50 153.00-171.00  170
  3  ω     24.00  97.00   0.50    2.95    --   48.56-121.00 -53.00  146
  4  ω     42.00 117.00   0.50    2.95    --   48.56-153.00 146.00  150
  5  ω     42.00 132.00   0.50    2.95    --  101.38-153.00 146.00  180
  6  ω     36.00 110.00   0.50    2.95    --  101.38-121.00 -53.00  148
  7  ω     99.00 167.00   0.50    2.95    --  101.38 121.00  28.00  136
  8  ω     80.00 164.00   0.50    2.95    --  101.38 153.00-171.00  168
  9  ω    -44.00  31.00   0.50    2.95    --  -38.50  19.00 -30.00  150
 10  ω   -105.00 -35.00   0.50    2.95    --  -38.50 -37.00 -60.00  140
 11  ω   -101.00 -27.00   0.50    2.95    --  -38.50 -57.00-180.00  148
 12  ω     45.00 115.00   0.50    2.95    --   48.56  37.00 -60.00  140
 13  ω     45.00 115.00   0.50    2.95    --   48.56  37.00  90.00  140
 14  ω    -18.00  52.00   0.50    2.95    --   48.56 -37.00 120.00  140
 15  ω     33.00 105.00   0.50    2.95    --  101.38 -30.00 -60.00  144
 16  ω     37.00 106.00   0.50    2.95    --  101.38 -45.00 -90.00  138
 17  ω     37.00 125.00   0.50    2.95    --  101.38 -77.00-150.00  176
 18  ω     32.00 109.00   0.50    2.95    --  101.38-111.00 120.00  154
 19  ω     97.00 166.00   0.50    2.95    --  101.38  45.00 -60.00  138
 20  ω     37.00 125.00   0.50    2.95    --  101.38 -77.00 -60.00  176
 21  ω     97.00 166.00   0.50    2.95    --  101.38  45.00 -90.00  138
 22  ω     33.00 107.00   0.50    2.95    --  101.38 -94.00-150.00  148
 23  ω     93.00 170.00   0.50    2.95    --  101.38  15.00-120.00  154
 24  ω     39.00 115.00   0.50    2.95    --  101.38 -61.00 -60.00  152
 25  ω     37.00 106.00   0.50    2.95    --  101.38 -45.00  90.00  138
 26  ω     88.00 164.00   0.50    2.95    --  101.38  61.00  90.00  152
 27  ω     88.00 164.00   0.50    2.95    --  101.38  61.00 150.00  152
 28  ω    137.00 165.00   0.50    2.95    --  101.38  77.00-180.00   56
 29  ω     40.00 103.00   0.50    2.95    --  101.38 -61.00  90.00  126
 30  ω     63.00  97.00   0.50    2.95    --  101.38 -94.00-180.00   68
 31  ω    121.00 147.00   0.50    2.95    --  101.38 111.00   0.00   52
 32  ω     38.00 109.00   0.50    2.95    --  101.38 -15.00 120.00  142
 33  ω     82.00 107.00   0.50    2.95    --  101.38 -94.00 -30.00   50
 34  ω    131.00 169.00   0.50    2.95    --  101.38  15.00 -30.00   76
;
_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      0.0202690000
_diffrn_orient_matrix_UB_12      0.0816930000
_diffrn_orient_matrix_UB_13      -0.0268077000
_diffrn_orient_matrix_UB_21      0.1165626000
_diffrn_orient_matrix_UB_22      -0.0172433000
_diffrn_orient_matrix_UB_23      -0.0421089000
_diffrn_orient_matrix_UB_31      -0.0380381000
_diffrn_orient_matrix_UB_32      -0.0095353000
_diffrn_orient_matrix_UB_33      -0.1528661000
_diffrn_oxdiff_digest_frames     
;
012a50fe905eb1f79a33d4d6a198192ebe000293ca0
;
_diffrn_oxdiff_digest_hkl        
;
01c3ef0d7f464107a841f72a5185e3198e8a68
;
_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                3689
_reflns_number_total             4456
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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         0.267
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.061
_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)+(0.0680P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00C(H00D,H00E), C00I(H00I,H00J)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C3(H3), C00B(H00C), C00E(H00F), C00F(H00G), C00G(H00H), C2(H2),
 C00J(H00K), C00K(H00L), C00L(H00M), C00M(H00N), C00N(H00O), C00O(H00P), C1(H1),
  C00Q(H00Q), C00R(H00R)
;
_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 0.72111(5) 0.42517(3) 0.15818(5) 0.07491(18) Uani 1 1 d . . . . .
S002 S 0.95486(5) 0.37489(4) 0.12924(7) 0.0960(2) Uani 1 1 d . . . . .
O003 O 0.67983(11) 0.23879(8) 0.25449(11) 0.0730(4) Uani 1 1 d . . . . .
N004 N 0.63043(11) 0.21186(8) 0.03234(13) 0.0548(3) Uani 1 1 d . . . . .
H004 H 0.6457 0.2209 -0.0531 0.066 Uiso 1 1 calc R . . . .
C005 C 0.69272(13) 0.24481(9) 0.12856(15) 0.0523(4) Uani 1 1 d . . . . .
C006 C 0.54270(14) 0.16403(10) 0.05277(17) 0.0588(4) Uani 1 1 d . . . . .
C007 C 0.81719(15) 0.35078(10) 0.16591(19) 0.0621(4) Uani 1 1 d . . . . .
H007 H 0.8169 0.3321 0.2618 0.075 Uiso 1 1 calc R . . . .
C008 C 0.78643(14) 0.28724(10) 0.07112(17) 0.0586(4) Uani 1 1 d . . . . .
H00A H 0.7671 0.3056 -0.0210 0.070 Uiso 1 1 calc R . . . .
H00B H 0.8479 0.2550 0.0618 0.070 Uiso 1 1 calc R . . . .
C009 C 0.71013(19) 0.53644(13) -0.0289(2) 0.0792(6) Uani 1 1 d . . . . .
C3 C 0.49691(19) 0.15008(14) 0.1791(2) 0.0849(7) Uani 1 1 d . . . . .
H3 H 0.5241 0.1722 0.2598 0.102 Uiso 1 1 calc R . . . .
C00B C 0.7886(2) 0.58538(15) 0.0096(3) 0.0961(8) Uani 1 1 d . . . . .
H00C H 0.8557 0.5681 0.0391 0.115 Uiso 1 1 calc R . . . .
C00C C 0.7309(3) 0.45637(15) -0.0220(2) 0.1012(8) Uani 1 1 d . . . . .
H00D H 0.8022 0.4459 -0.0566 0.121 Uiso 1 1 calc R . . . .
H00E H 0.6785 0.4308 -0.0803 0.121 Uiso 1 1 calc R . . . .
C00D C 0.9800(2) 0.40892(14) 0.4131(3) 0.0892(7) Uani 1 1 d . . . . .
C00E C 0.8934(2) 0.42086(14) 0.4957(3) 0.0951(7) Uani 1 1 d . . . . .
H00F H 0.8347 0.4471 0.4607 0.114 Uiso 1 1 calc R . . . .
C00F C 0.6097(2) 0.56451(18) -0.0704(3) 0.0992(8) Uani 1 1 d . . . . .
H00G H 0.5542 0.5331 -0.0972 0.119 Uiso 1 1 calc R . . . .
C00G C 0.5931(3) 0.6393(2) -0.0714(3) 0.1121(10) Uani 1 1 d . . . . .
H00H H 0.5259 0.6578 -0.0972 0.134 Uiso 1 1 calc R . . . .
C2 C 0.4103(2) 0.10309(18) 0.1863(3) 0.1085(9) Uani 1 1 d . . . . .
H2 H 0.3809 0.0929 0.2727 0.130 Uiso 1 1 calc R . . . .
C00I C 0.9837(2) 0.43999(17) 0.2678(3) 0.1054(9) Uani 1 1 d . . . . .
H00I H 1.0549 0.4604 0.2536 0.126 Uiso 1 1 calc R . . . .
H00J H 0.9321 0.4796 0.2605 0.126 Uiso 1 1 calc R . . . .
C00J C 0.7713(2) 0.65853(17) 0.0057(4) 0.1163(10) Uani 1 1 d . . . . .
H00K H 0.8266 0.6903 0.0315 0.140 Uiso 1 1 calc R . . . .
C00K C 0.4968(3) 0.1338(2) -0.0636(3) 0.1305(14) Uani 1 1 d . . . . .
H00L H 0.5249 0.1441 -0.1507 0.157 Uiso 1 1 calc R . . . .
C00L C 0.8917(3) 0.3945(2) 0.6305(4) 0.1185(10) Uani 1 1 d . . . . .
H00M H 0.8315 0.4030 0.6847 0.142 Uiso 1 1 calc R . . . .
C00M C 0.6739(3) 0.68548(19) -0.0354(4) 0.1177(10) Uani 1 1 d . . . . .
H00N H 0.6628 0.7356 -0.0388 0.141 Uiso 1 1 calc R . . . .
C00N C 1.0659(3) 0.3689(2) 0.4687(4) 0.1248(11) Uani 1 1 d . . . . .
H00O H 1.1257 0.3590 0.4146 0.150 Uiso 1 1 calc R . . . .
C00O C 1.0620(4) 0.3439(2) 0.6046(5) 0.1424(14) Uani 1 1 d . . . . .
H00P H 1.1202 0.3179 0.6417 0.171 Uiso 1 1 calc R . . . .
C1 C 0.3679(3) 0.0720(2) 0.0730(3) 0.1416(15) Uani 1 1 d . . . . .
H1 H 0.3105 0.0396 0.0801 0.170 Uiso 1 1 calc R . . . .
C00Q C 0.9754(5) 0.3565(2) 0.6850(4) 0.1404(14) Uani 1 1 d . . . . .
H00Q H 0.9737 0.3393 0.7763 0.168 Uiso 1 1 calc R . . . .
C00R C 0.4094(4) 0.0883(3) -0.0536(3) 0.183(2) Uani 1 1 d . . . . .
H00R H 0.3784 0.0684 -0.1341 0.220 Uiso 1 1 calc R . . . .


_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 C007 1.812(2) . ?
S001 C00C 1.824(2) . ?
S002 C007 1.8043(19) . ?
S002 C00I 1.816(3) . ?
O003 C005 1.2247(19) . ?
N004 H004 0.8600 . ?
N004 C005 1.336(2) . ?
N004 C006 1.414(2) . ?
C005 C008 1.511(2) . ?
C006 C3 1.371(2) . ?
C006 C00K 1.360(3) . ?
C007 H007 0.9800 . ?
C007 C008 1.521(2) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C009 C00B 1.369(4) . ?
C009 C00C 1.492(4) . ?
C009 C00F 1.399(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(3) . ?
C00B H00C 0.9300 . ?
C00B C00J 1.359(4) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00D C00E 1.363(4) . ?
C00D C00I 1.505(4) . ?
C00D C00N 1.391(4) . ?
C00E H00F 0.9300 . ?
C00E C00L 1.380(4) . ?
C00F H00G 0.9300 . ?
C00F C00G 1.386(4) . ?
C00G H00H 0.9300 . ?
C00G C00M 1.352(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.325(4) . ?
C00I H00I 0.9700 . ?
C00I H00J 0.9700 . ?
C00J H00K 0.9300 . ?
C00J C00M 1.357(4) . ?
C00K H00L 0.9300 . ?
C00K C00R 1.374(4) . ?
C00L H00M 0.9300 . ?
C00L C00Q 1.348(5) . ?
C00M H00N 0.9300 . ?
C00N H00O 0.9300 . ?
C00N C00O 1.382(5) . ?
C00O H00P 0.9300 . ?
C00O C00Q 1.352(6) . ?
C1 H1 0.9300 . ?
C1 C00R 1.359(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 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
C007 S001 C00C 102.69(11) . . ?
C007 S002 C00I 101.15(11) . . ?
C005 N004 H004 115.8 . . ?
C005 N004 C006 128.43(13) . . ?
C006 N004 H004 115.8 . . ?
O003 C005 N004 123.68(16) . . ?
O003 C005 C008 121.35(15) . . ?
N004 C005 C008 114.87(13) . . ?
C3 C006 N004 124.78(16) . . ?
C00K C006 N004 116.77(16) . . ?
C00K C006 C3 118.30(19) . . ?
S001 C007 H007 106.7 . . ?
S002 C007 S001 115.57(11) . . ?
S002 C007 H007 106.7 . . ?
C008 C007 S001 113.23(13) . . ?
C008 C007 S002 107.41(12) . . ?
C008 C007 H007 106.7 . . ?
C005 C008 C007 111.29(14) . . ?
C005 C008 H00A 109.4 . . ?
C005 C008 H00B 109.4 . . ?
C007 C008 H00A 109.4 . . ?
C007 C008 H00B 109.4 . . ?
H00A C008 H00B 108.0 . . ?
C00B C009 C00C 120.8(2) . . ?
C00B C009 C00F 117.4(2) . . ?
C00F C009 C00C 121.8(3) . . ?
C006 C3 H3 120.1 . . ?
C006 C3 C2 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C009 C00B H00C 119.1 . . ?
C00J C00B C009 121.9(3) . . ?
C00J C00B H00C 119.1 . . ?
S001 C00C H00D 109.7 . . ?
S001 C00C H00E 109.7 . . ?
C009 C00C S001 109.62(16) . . ?
C009 C00C H00D 109.7 . . ?
C009 C00C H00E 109.7 . . ?
H00D C00C H00E 108.2 . . ?
C00E C00D C00I 120.9(3) . . ?
C00E C00D C00N 118.0(3) . . ?
C00N C00D C00I 121.1(3) . . ?
C00D C00E H00F 119.6 . . ?
C00D C00E C00L 120.8(3) . . ?
C00L C00E H00F 119.6 . . ?
C009 C00F H00G 120.1 . . ?
C00G C00F C009 119.8(3) . . ?
C00G C00F H00G 120.1 . . ?
C00F C00G H00H 119.7 . . ?
C00M C00G C00F 120.6(3) . . ?
C00M C00G H00H 119.7 . . ?
C3 C2 H2 119.2 . . ?
C1 C2 C3 121.7(2) . . ?
C1 C2 H2 119.2 . . ?
S002 C00I H00I 108.6 . . ?
S002 C00I H00J 108.6 . . ?
C00D C00I S002 114.72(19) . . ?
C00D C00I H00I 108.6 . . ?
C00D C00I H00J 108.6 . . ?
H00I C00I H00J 107.6 . . ?
C00B C00J H00K 119.8 . . ?
C00M C00J C00B 120.5(3) . . ?
C00M C00J H00K 119.8 . . ?
C006 C00K H00L 119.7 . . ?
C006 C00K C00R 120.6(2) . . ?
C00R C00K H00L 119.7 . . ?
C00E C00L H00M 119.4 . . ?
C00Q C00L C00E 121.3(4) . . ?
C00Q C00L H00M 119.4 . . ?
C00G C00M C00J 119.8(3) . . ?
C00G C00M H00N 120.1 . . ?
C00J C00M H00N 120.1 . . ?
C00D C00N H00O 120.1 . . ?
C00O C00N C00D 119.7(4) . . ?
C00O C00N H00O 120.1 . . ?
C00N C00O H00P 119.3 . . ?
C00Q C00O C00N 121.4(4) . . ?
C00Q C00O H00P 119.3 . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C00R 119.0(3) . . ?
C00R C1 H1 120.5 . . ?
C00L C00Q C00O 118.8(4) . . ?
C00L C00Q H00Q 120.6 . . ?
C00O C00Q H00Q 120.6 . . ?
C00K C00R H00R 119.7 . . ?
C1 C00R C00K 120.5(3) . . ?
C1 C00R H00R 119.7 . . ?

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 C007 C008 C005 -72.99(17) . . . . ?
S002 C007 C008 C005 158.19(13) . . . . ?
O003 C005 C008 C007 -32.4(2) . . . . ?
N004 C005 C008 C007 151.19(16) . . . . ?
N004 C006 C3 C2 179.0(2) . . . . ?
N004 C006 C00K C00R -178.3(4) . . . . ?
C005 N004 C006 C3 8.8(3) . . . . ?
C005 N004 C006 C00K -175.7(3) . . . . ?
C006 N004 C005 O003 -1.7(3) . . . . ?
C006 N004 C005 C008 174.62(17) . . . . ?
C006 C3 C2 C1 -1.7(5) . . . . ?
C006 C00K C00R C1 -0.6(8) . . . . ?
C007 S001 C00C C009 -148.3(2) . . . . ?
C007 S002 C00I C00D 63.4(2) . . . . ?
C009 C00B C00J C00M 0.7(5) . . . . ?
C009 C00F C00G C00M 1.4(4) . . . . ?
C3 C006 C00K C00R -2.5(6) . . . . ?
C3 C2 C1 C00R -1.5(7) . . . . ?
C00B C009 C00C S001 78.5(3) . . . . ?
C00B C009 C00F C00G 0.1(4) . . . . ?
C00B C00J C00M C00G 0.7(5) . . . . ?
C00C S001 C007 S002 60.36(14) . . . . ?
C00C S001 C007 C008 -64.14(17) . . . . ?
C00C C009 C00B C00J -179.2(3) . . . . ?
C00C C009 C00F C00G 178.2(2) . . . . ?
C00D C00E C00L C00Q 0.4(4) . . . . ?
C00D C00N C00O C00Q 1.0(6) . . . . ?
C00E C00D C00I S002 -102.4(3) . . . . ?
C00E C00D C00N C00O -1.2(4) . . . . ?
C00E C00L C00Q C00O -0.5(5) . . . . ?
C00F C009 C00B C00J -1.1(4) . . . . ?
C00F C009 C00C S001 -99.6(2) . . . . ?
C00F C00G C00M C00J -1.7(5) . . . . ?
C2 C1 C00R C00K 2.6(8) . . . . ?
C00I S002 C007 S001 61.11(15) . . . . ?
C00I S002 C007 C008 -171.42(16) . . . . ?
C00I C00D C00E C00L -177.8(2) . . . . ?
C00I C00D C00N C00O 177.1(3) . . . . ?
C00K C006 C3 C2 3.6(4) . . . . ?
C00N C00D C00E C00L 0.5(4) . . . . ?
C00N C00D C00I S002 79.3(3) . . . . ?
C00N C00O C00Q C00L -0.2(6) . . . . ?

_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 2.142
_oxdiff_exptl_absorpt_empirical_full_min 0.540
