# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_130_sri
_database_code_depnum_ccdc_archive 'CCDC 1999577'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
(rac)-1-methyl-5-phenyl-2-(p-tolylsulfinyl)isoindoline
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H21 N O2 S'
_chemical_formula_sum            'C22 H21 N O2 S'
_chemical_formula_weight         363.46
_exptl_crystal_recrystallization_method DCM/MeOH
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      149.99(10)
_chemical_oxdiff_formula         'C22 H21 N O2 S'
_chemical_oxdiff_usercomment     Srinivas
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'

_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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   6.9149(2)
_cell_length_b                   7.8607(2)
_cell_length_c                   34.1007(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.247(3)
_cell_angle_gamma                90
_cell_volume                     1845.81(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11472
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.5530
_cell_measurement_theta_min      2.3710
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'HyPix Bantam HPC'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   20.00    --   20.00  54.00  36.51  368
  2  ω    -74.00 109.50   0.50   20.00    --   20.00  54.00 -60.00  367
  3  ω    -71.00 -10.00   0.50   20.00    --   20.00  54.00  98.22  122
  4  ω     41.00 110.00   0.50   20.00    --   20.00  54.00  98.22  138
  5  ω    -72.00  91.00   0.50   20.00    --   20.00  54.00 148.05  326
  6  ω    -73.00  13.00   0.50   20.00    --   20.00  54.00   0.00  172
  7  ω     22.00 108.00   0.50   20.00    --   20.00  54.00   0.00  172
  8  ω    -67.00 -29.00   0.50   20.00    --   20.00  54.00  69.25   76
  9  ω    -74.00  64.50   0.50   20.00    --   20.00  54.00 -37.99  277
 10  ω    -15.00  39.00   0.50   20.00    --   20.00  54.00  64.79  108
 11  ω    -74.00  71.00   0.50   20.00    --   20.00  54.00 -90.00  290
 12  ω    -74.00 -40.00   0.50   20.00    --   20.00  54.00  30.00   68
 13  ω    -70.00 -23.00   0.50   20.00    --   20.00  54.00 120.00   94
 14  ω    -73.00  78.00   0.50   20.00    --   20.00  54.00-165.84  302
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0737498000
_diffrn_orient_matrix_UB_12      0.0624335000
_diffrn_orient_matrix_UB_13      -0.0015769000
_diffrn_orient_matrix_UB_21      0.0092472000
_diffrn_orient_matrix_UB_22      0.0096605000
_diffrn_orient_matrix_UB_23      0.0206712000
_diffrn_orient_matrix_UB_31      0.0707619000
_diffrn_orient_matrix_UB_32      0.0638977000
_diffrn_orient_matrix_UB_33      -0.0015665000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4159
_reflns_number_total             5180
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_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         0.269
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.6484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H7PD)=Sof(H7PE)=Sof(H7PF)=1-FVAR(1)
 Sof(H7PA)=Sof(H7PB)=Sof(H7PC)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'),
 C2PP(H2PP), C3PP(H3PP), C5PP(H5PP), C6PP(H6PP)
3.d Idealised Me refined as rotating group:
 C1ME(H1MA,H1MB,H1MC), C7PP(H7PA,H7PB,H7PC), C7PP(H7PD,H7PE,H7PF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.42928(5) 0.25284(5) 0.58383(2) 0.03507(10) Uani 1 1 d . . . . .
O1 O 0.52097(18) 0.09545(14) 0.57534(3) 0.0470(3) Uani 1 1 d . . . . .
O2 O 0.22575(16) 0.27658(16) 0.57296(4) 0.0473(3) Uani 1 1 d . . . . .
N2 N 0.46397(16) 0.27718(14) 0.63165(3) 0.0304(2) Uani 1 1 d . . . . .
C1 C 0.37475(19) 0.42593(17) 0.65084(4) 0.0315(3) Uani 1 1 d . . . . .
H1 H 0.394606 0.531837 0.635465 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6638(2) 0.24442(19) 0.64993(4) 0.0331(3) Uani 1 1 d . . . . .
H3A H 0.762418 0.295780 0.634277 0.040 Uiso 1 1 calc R . . . .
H3B H 0.689352 0.120952 0.652876 0.040 Uiso 1 1 calc R . . . .
C4 C 0.79240(19) 0.31377(16) 0.72222(4) 0.0277(3) Uani 1 1 d . . . . .
H4 H 0.902448 0.241797 0.721614 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7620(2) 0.40429(16) 0.75656(4) 0.0294(3) Uani 1 1 d . . . . .
C6 C 0.5984(2) 0.50942(18) 0.75612(4) 0.0370(3) Uani 1 1 d . . . . .
H6 H 0.577542 0.573324 0.778997 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4661(2) 0.52277(18) 0.72319(4) 0.0369(3) Uani 1 1 d . . . . .
H7 H 0.354660 0.593157 0.723693 0.044 Uiso 1 1 calc R . . . .
C1' C 0.8939(2) 0.38019(16) 0.79313(4) 0.0311(3) Uani 1 1 d . . . . .
C2' C 1.0867(2) 0.32990(18) 0.79183(4) 0.0362(3) Uani 1 1 d . . . . .
H2' H 1.137420 0.316387 0.767044 0.043 Uiso 1 1 calc R . . . .
C3' C 1.2054(2) 0.2994(2) 0.82600(5) 0.0415(3) Uani 1 1 d . . . . .
H3' H 1.335737 0.263654 0.824466 0.050 Uiso 1 1 calc R . . . .
C4' C 1.1348(3) 0.3208(2) 0.86263(5) 0.0470(4) Uani 1 1 d . . . . .
H4' H 1.216375 0.299851 0.886089 0.056 Uiso 1 1 calc R . . . .
C5' C 0.9459(3) 0.3725(2) 0.86451(5) 0.0486(4) Uani 1 1 d . . . . .
H5' H 0.897256 0.388506 0.889414 0.058 Uiso 1 1 calc R . . . .
C6' C 0.8258(2) 0.4013(2) 0.83034(4) 0.0412(3) Uani 1 1 d . . . . .
H6' H 0.695355 0.435999 0.832151 0.049 Uiso 1 1 calc R . . . .
C3A C 0.66166(19) 0.32965(16) 0.68926(4) 0.0273(3) Uani 1 1 d . . . . .
C7A C 0.49835(19) 0.43203(16) 0.68948(4) 0.0296(3) Uani 1 1 d . . . . .
C1ME C 0.1598(2) 0.4012(2) 0.65505(5) 0.0455(4) Uani 1 1 d . . . . .
H1MA H 0.088194 0.399171 0.628893 0.068 Uiso 1 1 calc GR . . . .
H1MB H 0.112247 0.495223 0.670431 0.068 Uiso 1 1 calc GR . . . .
H1MC H 0.140222 0.293383 0.668553 0.068 Uiso 1 1 calc GR . . . .
C1PP C 0.5553(2) 0.41876(18) 0.56276(4) 0.0313(3) Uani 1 1 d . . . . .
C2PP C 0.7503(2) 0.3984(2) 0.55660(4) 0.0359(3) Uani 1 1 d . . . . .
H2PP H 0.813448 0.292485 0.561932 0.043 Uiso 1 1 calc R . . . .
C3PP C 0.8508(2) 0.5344(2) 0.54262(4) 0.0419(4) Uani 1 1 d . . . . .
H3PP H 0.983977 0.520898 0.538492 0.050 Uiso 1 1 calc R . . . .
C4PP C 0.7616(3) 0.6900(2) 0.53450(4) 0.0427(4) Uani 1 1 d . . . . .
C5PP C 0.5651(3) 0.7069(2) 0.54003(4) 0.0414(3) Uani 1 1 d . . . . .
H5PP H 0.501068 0.811817 0.533958 0.050 Uiso 1 1 calc R . . . .
C6PP C 0.4624(2) 0.57301(19) 0.55423(4) 0.0362(3) Uani 1 1 d . . . . .
H6PP H 0.328985 0.586289 0.558148 0.043 Uiso 1 1 calc R . . . .
C7PP C 0.8739(3) 0.8399(3) 0.52083(5) 0.0631(6) Uani 1 1 d . . . . .
H7PA H 1.009893 0.831224 0.531595 0.095 Uiso 0.49(4) 1 calc GR . P A 1
H7PB H 0.817839 0.945548 0.530004 0.095 Uiso 0.49(4) 1 calc GR . P A 1
H7PC H 0.867002 0.840272 0.491993 0.095 Uiso 0.49(4) 1 calc GR . P A 1
H7PD H 0.915663 0.912271 0.543427 0.095 Uiso 0.51(4) 1 calc GR . P A 2
H7PE H 0.790916 0.905714 0.501547 0.095 Uiso 0.51(4) 1 calc GR . P A 2
H7PF H 0.988155 0.799059 0.508618 0.095 Uiso 0.51(4) 1 calc GR . P A 2


_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
S1 O1 1.4318(11) . ?
S1 O2 1.4345(12) . ?
S1 N2 1.6375(12) . ?
S1 C1PP 1.7582(15) . ?
N2 C1 1.5001(17) . ?
N2 C3 1.4852(18) . ?
C1 H1 1.0000 . ?
C1 C7A 1.504(2) . ?
C1 C1ME 1.5188(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C3A 1.5005(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.4024(18) . ?
C4 C3A 1.3821(19) . ?
C5 C6 1.3999(19) . ?
C5 C1' 1.488(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C7A 1.3882(19) . ?
C1' C2' 1.396(2) . ?
C1' C6' 1.4028(19) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.384(2) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.392(2) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.376(3) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.386(2) . ?
C6' H6' 0.9500 . ?
C3A C7A 1.3873(17) . ?
C1ME H1MA 0.9800 . ?
C1ME H1MB 0.9800 . ?
C1ME H1MC 0.9800 . ?
C1PP C2PP 1.3926(19) . ?
C1PP C6PP 1.390(2) . ?
C2PP H2PP 0.9500 . ?
C2PP C3PP 1.384(2) . ?
C3PP H3PP 0.9500 . ?
C3PP C4PP 1.386(2) . ?
C4PP C5PP 1.395(2) . ?
C4PP C7PP 1.508(2) . ?
C5PP H5PP 0.9500 . ?
C5PP C6PP 1.382(2) . ?
C6PP H6PP 0.9500 . ?
C7PP H7PA 0.9800 . ?
C7PP H7PB 0.9800 . ?
C7PP H7PC 0.9800 . ?
C7PP H7PD 0.9800 . ?
C7PP H7PE 0.9800 . ?
C7PP H7PF 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
O1 S1 O2 120.15(7) . . ?
O1 S1 N2 105.97(7) . . ?
O1 S1 C1PP 108.25(7) . . ?
O2 S1 N2 107.05(7) . . ?
O2 S1 C1PP 108.01(7) . . ?
N2 S1 C1PP 106.70(6) . . ?
C1 N2 S1 119.79(9) . . ?
C3 N2 S1 116.34(9) . . ?
C3 N2 C1 110.85(11) . . ?
N2 C1 H1 109.8 . . ?
N2 C1 C7A 100.58(10) . . ?
N2 C1 C1ME 112.75(12) . . ?
C7A C1 H1 109.8 . . ?
C7A C1 C1ME 113.82(12) . . ?
C1ME C1 H1 109.8 . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C3A 102.31(10) . . ?
H3A C3 H3B 109.2 . . ?
C3A C3 H3A 111.3 . . ?
C3A C3 H3B 111.3 . . ?
C5 C4 H4 120.1 . . ?
C3A C4 H4 120.1 . . ?
C3A C4 C5 119.76(12) . . ?
C4 C5 C1' 120.54(12) . . ?
C6 C5 C4 118.24(13) . . ?
C6 C5 C1' 121.11(12) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.77(13) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C7A 119.19(13) . . ?
C7A C7 H7 120.4 . . ?
C2' C1' C5 121.56(12) . . ?
C2' C1' C6' 117.56(14) . . ?
C6' C1' C5 120.84(13) . . ?
C1' C2' H2' 119.4 . . ?
C3' C2' C1' 121.14(14) . . ?
C3' C2' H2' 119.4 . . ?
C2' C3' H3' 119.8 . . ?
C2' C3' C4' 120.35(16) . . ?
C4' C3' H3' 119.8 . . ?
C3' C4' H4' 120.3 . . ?
C5' C4' C3' 119.34(16) . . ?
C5' C4' H4' 120.3 . . ?
C4' C5' H5' 119.7 . . ?
C4' C5' C6' 120.50(15) . . ?
C6' C5' H5' 119.7 . . ?
C1' C6' H6' 119.5 . . ?
C5' C6' C1' 121.10(15) . . ?
C5' C6' H6' 119.5 . . ?
C4 C3A C3 128.86(12) . . ?
C4 C3A C7A 121.36(12) . . ?
C7A C3A C3 109.76(12) . . ?
C7 C7A C1 128.34(12) . . ?
C3A C7A C1 111.99(12) . . ?
C3A C7A C7 119.67(13) . . ?
C1 C1ME H1MA 109.5 . . ?
C1 C1ME H1MB 109.5 . . ?
C1 C1ME H1MC 109.5 . . ?
H1MA C1ME H1MB 109.5 . . ?
H1MA C1ME H1MC 109.5 . . ?
H1MB C1ME H1MC 109.5 . . ?
C2PP C1PP S1 119.95(11) . . ?
C6PP C1PP S1 119.71(11) . . ?
C6PP C1PP C2PP 120.25(14) . . ?
C1PP C2PP H2PP 120.4 . . ?
C3PP C2PP C1PP 119.15(14) . . ?
C3PP C2PP H2PP 120.4 . . ?
C2PP C3PP H3PP 119.3 . . ?
C2PP C3PP C4PP 121.47(14) . . ?
C4PP C3PP H3PP 119.3 . . ?
C3PP C4PP C5PP 118.56(15) . . ?
C3PP C4PP C7PP 121.24(17) . . ?
C5PP C4PP C7PP 120.19(17) . . ?
C4PP C5PP H5PP 119.6 . . ?
C6PP C5PP C4PP 120.87(15) . . ?
C6PP C5PP H5PP 119.6 . . ?
C1PP C6PP H6PP 120.2 . . ?
C5PP C6PP C1PP 119.68(14) . . ?
C5PP C6PP H6PP 120.2 . . ?
C4PP C7PP H7PA 109.5 . . ?
C4PP C7PP H7PB 109.5 . . ?
C4PP C7PP H7PC 109.5 . . ?
C4PP C7PP H7PD 109.5 . . ?
C4PP C7PP H7PE 109.5 . . ?
C4PP C7PP H7PF 109.5 . . ?
H7PA C7PP H7PB 109.5 . . ?
H7PA C7PP H7PC 109.5 . . ?
H7PB C7PP H7PC 109.5 . . ?
H7PD C7PP H7PE 109.5 . . ?
H7PD C7PP H7PF 109.5 . . ?
H7PE C7PP H7PF 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
S1 N2 C1 C7A -160.56(9) . . . . ?
S1 N2 C1 C1ME 77.85(14) . . . . ?
S1 N2 C3 C3A 162.52(9) . . . . ?
S1 C1PP C2PP C3PP -175.42(11) . . . . ?
S1 C1PP C6PP C5PP 175.87(11) . . . . ?
O1 S1 N2 C1 -176.23(10) . . . . ?
O1 S1 N2 C3 45.95(11) . . . . ?
O1 S1 C1PP C2PP -26.12(13) . . . . ?
O1 S1 C1PP C6PP 157.24(11) . . . . ?
O2 S1 N2 C1 -46.87(12) . . . . ?
O2 S1 N2 C3 175.31(10) . . . . ?
O2 S1 C1PP C2PP -157.66(11) . . . . ?
O2 S1 C1PP C6PP 25.70(13) . . . . ?
N2 S1 C1PP C2PP 87.55(12) . . . . ?
N2 S1 C1PP C6PP -89.09(12) . . . . ?
N2 C1 C7A C7 -167.11(13) . . . . ?
N2 C1 C7A C3A 12.24(13) . . . . ?
N2 C3 C3A C4 165.76(13) . . . . ?
N2 C3 C3A C7A -12.75(14) . . . . ?
C1 N2 C3 C3A 21.09(14) . . . . ?
C3 N2 C1 C7A -20.65(13) . . . . ?
C3 N2 C1 C1ME -142.23(13) . . . . ?
C3 C3A C7A C1 0.19(15) . . . . ?
C3 C3A C7A C7 179.62(12) . . . . ?
C4 C5 C6 C7 1.3(2) . . . . ?
C4 C5 C1' C2' 27.19(19) . . . . ?
C4 C5 C1' C6' -150.42(13) . . . . ?
C4 C3A C7A C1 -178.45(12) . . . . ?
C4 C3A C7A C7 0.97(19) . . . . ?
C5 C4 C3A C3 -179.24(13) . . . . ?
C5 C4 C3A C7A -0.88(19) . . . . ?
C5 C6 C7 C7A -1.2(2) . . . . ?
C5 C1' C2' C3' -176.66(13) . . . . ?
C5 C1' C6' C5' 177.41(14) . . . . ?
C6 C5 C1' C2' -156.70(13) . . . . ?
C6 C5 C1' C6' 25.7(2) . . . . ?
C6 C7 C7A C1 179.40(13) . . . . ?
C6 C7 C7A C3A 0.1(2) . . . . ?
C1' C5 C6 C7 -174.87(13) . . . . ?
C1' C2' C3' C4' -0.9(2) . . . . ?
C2' C1' C6' C5' -0.3(2) . . . . ?
C2' C3' C4' C5' 0.0(2) . . . . ?
C3' C4' C5' C6' 0.7(3) . . . . ?
C4' C5' C6' C1' -0.6(3) . . . . ?
C6' C1' C2' C3' 1.0(2) . . . . ?
C3A C4 C5 C6 -0.26(19) . . . . ?
C3A C4 C5 C1' 175.96(12) . . . . ?
C1ME C1 C7A C7 -46.3(2) . . . . ?
C1ME C1 C7A C3A 133.08(13) . . . . ?
C1PP S1 N2 C1 68.57(11) . . . . ?
C1PP S1 N2 C3 -69.25(11) . . . . ?
C1PP C2PP C3PP C4PP -0.2(2) . . . . ?
C2PP C1PP C6PP C5PP -0.8(2) . . . . ?
C2PP C3PP C4PP C5PP -1.2(2) . . . . ?
C2PP C3PP C4PP C7PP 177.51(14) . . . . ?
C3PP C4PP C5PP C6PP 1.6(2) . . . . ?
C4PP C5PP C6PP C1PP -0.7(2) . . . . ?
C6PP C1PP C2PP C3PP 1.2(2) . . . . ?
C7PP C4PP C5PP C6PP -177.07(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mitegen mount and Paratone'
_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 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.932

