# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_201803187
_database_code_depnum_ccdc_archive 'CCDC 1873672'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2019-02-02 downloaded from the CCDC.
;
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H12 N2 O2 S), C Cl2'
_chemical_formula_sum            'C31 H26 Cl2 N4 O4 S2'
_chemical_formula_weight         653.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H20N2O8P1
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'
Cl Cl 0.3639 0.7018 '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                   8.2400(4)
_cell_length_b                   10.3859(4)
_cell_length_c                   17.7438(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.373(4)
_cell_angle_gamma                90
_cell_volume                     1511.85(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5590
_cell_measurement_theta_min      4.2950
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5575
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.054
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         4.940
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -101.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00  -28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -35.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734    0.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  126.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   56.00  100.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega  107.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   64.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0909197000
_diffrn_orient_matrix_UB_12      -0.0512890000
_diffrn_orient_matrix_UB_13      0.0658589000
_diffrn_orient_matrix_UB_21      -0.1499352000
_diffrn_orient_matrix_UB_22      -0.0296732000
_diffrn_orient_matrix_UB_23      -0.0557938000
_diffrn_orient_matrix_UB_31      0.0669991000
_diffrn_orient_matrix_UB_32      -0.1359788000
_diffrn_orient_matrix_UB_33      -0.0126668000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2193
_reflns_number_total             2695
_reflns_odcompleteness_completeness 99.72
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1024P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.02
 Cl1-C16
 1.98 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C16(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.0895(4) 0.2036(4) 0.42771(19) 0.0445(8) Uani 1 1 d . . . . .
C2 C 0.1662(5) 0.2816(4) 0.3740(2) 0.0526(9) Uani 1 1 d . . . . .
H2 H 0.1683 0.2531 0.3244 0.063 Uiso 1 1 calc R . . . .
C3 C 0.2344(5) 0.3943(4) 0.3948(2) 0.0567(10) Uani 1 1 d . . . . .
H3 H 0.2849 0.4420 0.3592 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2322(4) 0.4440(4) 0.4694(2) 0.0499(9) Uani 1 1 d . . . . .
C5 C 0.1586(4) 0.3686(3) 0.52190(19) 0.0446(8) Uani 1 1 d . . . . .
C6 C 0.1512(5) 0.4113(4) 0.5964(2) 0.0538(9) Uani 1 1 d . . . . .
H6 H 0.1031 0.3605 0.6313 0.065 Uiso 1 1 calc R . . . .
C7 C 0.2160(5) 0.5289(4) 0.6171(2) 0.0609(10) Uani 1 1 d . . . . .
H7 H 0.2112 0.5581 0.6664 0.073 Uiso 1 1 calc R . . . .
C8 C 0.2891(6) 0.6055(4) 0.5653(2) 0.0653(11) Uani 1 1 d . . . . .
H8 H 0.3324 0.6852 0.5803 0.078 Uiso 1 1 calc R . . . .
C9 C 0.2974(5) 0.5640(4) 0.4929(2) 0.0629(11) Uani 1 1 d . . . . .
H9 H 0.3466 0.6156 0.4588 0.076 Uiso 1 1 calc R . . . .
C10 C -0.1887(4) 0.0797(3) 0.29378(19) 0.0434(8) Uani 1 1 d . . . . .
C11 C -0.1808(5) 0.1817(4) 0.2446(2) 0.0514(9) Uani 1 1 d . . . . .
H11 H -0.0803 0.2150 0.2345 0.062 Uiso 1 1 calc R . . . .
C12 C -0.3217(6) 0.2336(4) 0.2110(3) 0.0695(12) Uani 1 1 d . . . . .
H12 H -0.3168 0.3032 0.1783 0.083 Uiso 1 1 calc R . . . .
C13 C -0.4701(6) 0.1841(5) 0.2249(4) 0.0849(15) Uani 1 1 d . . . . .
H13 H -0.5655 0.2192 0.2012 0.102 Uiso 1 1 calc R . . . .
C14 C -0.4772(6) 0.0835(6) 0.2734(4) 0.0910(17) Uani 1 1 d . . . . .
H14 H -0.5782 0.0509 0.2831 0.109 Uiso 1 1 calc R . . . .
C15 C -0.3375(5) 0.0289(5) 0.3085(3) 0.0689(12) Uani 1 1 d . . . . .
H15 H -0.3433 -0.0405 0.3412 0.083 Uiso 1 1 calc R . . . .
N1 N 0.0164(4) 0.0895(3) 0.41871(16) 0.0511(8) Uani 1 1 d . . . . .
N2 N 0.0930(4) 0.2517(3) 0.49879(16) 0.0446(7) Uani 1 1 d D . . . .
H2A H 0.059(4) 0.204(3) 0.5328(18) 0.052(11) Uiso 1 1 d D . . . .
O1 O 0.1209(3) 0.0321(3) 0.29182(16) 0.0583(7) Uani 1 1 d . . . . .
O2 O -0.0425(4) -0.1167(3) 0.35992(16) 0.0655(8) Uani 1 1 d . . . . .
S1 S -0.00748(11) 0.01466(8) 0.34066(5) 0.0468(3) Uani 1 1 d . . . . .
C16 C 0.6221(13) 0.0151(12) 0.5181(7) 0.096(3) Uani 0.5 1 d D U P . .
Cl1 Cl 0.4854(2) 0.13453(16) 0.52018(12) 0.1130(6) Uani 1 1 d 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
C1 C2 1.441(5) . ?
C1 N1 1.331(5) . ?
C1 N2 1.354(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(6) . ?
C4 C5 1.399(5) . ?
C4 C9 1.405(6) . ?
C5 C6 1.401(5) . ?
C5 N2 1.376(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 C15 1.382(5) . ?
C10 S1 1.773(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9300 . ?
N1 S1 1.584(3) . ?
N2 H2A 0.851(19) . ?
O1 S1 1.440(3) . ?
O2 S1 1.442(3) . ?
C16 Cl1 1.678(11) . ?
C16 Cl1 1.884(13) 3_656 ?
Cl1 C16 1.884(13) 3_656 ?

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
N1 C1 C2 130.0(3) . . ?
N1 C1 N2 114.2(3) . . ?
N2 C1 C2 115.8(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C9 118.5(4) . . ?
C9 C4 C3 124.1(4) . . ?
C4 C5 C6 120.7(3) . . ?
N2 C5 C4 118.6(3) . . ?
N2 C5 C6 120.7(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C15 120.5(4) . . ?
C11 C10 S1 120.1(3) . . ?
C15 C10 S1 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 120.8 . . ?
C14 C15 C10 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C1 N1 S1 124.0(3) . . ?
C1 N2 C5 125.2(3) . . ?
C1 N2 H2A 118(3) . . ?
C5 N2 H2A 117(3) . . ?
N1 S1 C10 104.68(17) . . ?
O1 S1 C10 107.66(17) . . ?
O1 S1 N1 115.23(17) . . ?
O1 S1 O2 115.86(17) . . ?
O2 S1 C10 107.02(18) . . ?
O2 S1 N1 105.57(17) . . ?
Cl1 C16 Cl1 108.9(6) . 3_656 ?
C16 Cl1 C16 71.1(6) . 3_656 ?

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
C1 C2 C3 C4 -1.2(6) . . . . ?
C1 N1 S1 C10 -84.8(3) . . . . ?
C1 N1 S1 O1 33.3(4) . . . . ?
C1 N1 S1 O2 162.4(3) . . . . ?
C2 C1 N1 S1 -2.5(6) . . . . ?
C2 C1 N2 C5 2.1(5) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C2 C3 C4 C9 -177.7(4) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
C3 C4 C5 N2 0.0(5) . . . . ?
C3 C4 C9 C8 179.3(4) . . . . ?
C4 C5 C6 C7 0.6(6) . . . . ?
C4 C5 N2 C1 -1.9(5) . . . . ?
C5 C4 C9 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C5 N2 C1 177.9(3) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 C4 0.2(7) . . . . ?
C9 C4 C5 C6 -0.5(6) . . . . ?
C9 C4 C5 N2 179.3(3) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C10 C15 C14 -0.6(7) . . . . ?
C11 C10 S1 N1 92.7(3) . . . . ?
C11 C10 S1 O1 -30.4(3) . . . . ?
C11 C10 S1 O2 -155.6(3) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C13 C14 C15 C10 0.6(9) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C15 C10 S1 N1 -85.8(3) . . . . ?
C15 C10 S1 O1 151.1(3) . . . . ?
C15 C10 S1 O2 25.9(4) . . . . ?
N1 C1 C2 C3 -179.6(4) . . . . ?
N1 C1 N2 C5 -178.7(3) . . . . ?
N2 C1 C2 C3 -0.5(5) . . . . ?
N2 C1 N1 S1 178.4(3) . . . . ?
N2 C5 C6 C7 -179.2(4) . . . . ?
S1 C10 C11 C12 -177.8(3) . . . . ?
S1 C10 C15 C14 177.9(4) . . . . ?
Cl1 C16 Cl1 C16 0.002(1) 3_656 . . 3_656 ?


_olex2_submission_special_instructions 'No special instructions were received'
