# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_jxj0308
_database_code_depnum_ccdc_archive 'CCDC 2150028'
loop_
_audit_author_name
_audit_author_address
'Xiaojian Jiang'
;Jinan University
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-06-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Cl N2 O5 S'
_chemical_formula_sum            'C17 H17 Cl N2 O5 S'
_chemical_formula_weight         396.83
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.0862(5)
_cell_length_b                   9.1161(4)
_cell_length_c                   12.7347(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1751.37(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.5710
_cell_measurement_theta_min      2.9130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10829
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.762
_diffrn_reflns_theta_min         4.851
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -8.00   1.00    1.00    --  -40.73 -77.00-150.00  109
  2  ω     23.00  97.00   1.00    1.00    --   40.73-125.00-120.00   74
  3  ω      1.00  82.00   1.00    1.00    --   40.73 -99.00-120.00   81
  4  ω     31.00 136.00   1.00    1.12    --  107.58 -30.00 120.00  105
  5  ω     35.00 133.00   1.00    1.12    --  107.58 -45.00-120.00   98
  6  ω     35.00 137.00   1.00    1.12    --  107.58 -61.00 150.00  102
  7  ω     94.00 178.00   1.00    1.12    --  107.58 125.00-150.00   84
  8  ω     25.00 109.00   1.00    1.12    --  107.58 -94.00 150.00   84
  9  ω   -113.00 -13.00   1.00    1.00    --  -40.73 -57.00 -30.00  100
 10  ω   -113.00 -13.00   1.00    1.00    --  -40.73 -57.00  90.00  100
 11  ω     55.00 178.00   1.00    1.12    --  107.58  15.00 -60.00  123
 12  ω     55.00 135.00   1.00    1.12    --  107.58  15.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0005332000
_diffrn_orient_matrix_UB_12      -0.1686317000
_diffrn_orient_matrix_UB_13      -0.0089789000
_diffrn_orient_matrix_UB_21      -0.0962018000
_diffrn_orient_matrix_UB_22      0.0031973000
_diffrn_orient_matrix_UB_23      -0.0406746000
_diffrn_orient_matrix_UB_31      0.0341635000
_diffrn_orient_matrix_UB_32      0.0120473000
_diffrn_orient_matrix_UB_33      -0.1135349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.655
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                2947
_reflns_number_total             3034
_reflns_odcompleteness_completeness 100.00
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.034
_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)+(0.1231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_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
Cl1 Cl 0.34453(7) 0.51216(14) 0.61510(12) 0.0377(4) Uani 1 1 d . . . . .
S1 S 0.56913(6) 0.15082(10) 0.37346(11) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.7701(4) -0.1981(5) 0.7627(4) 0.0626(14) Uani 1 1 d . . . . .
O2 O 0.8835(3) -0.1549(5) 0.6634(5) 0.0591(14) Uani 1 1 d . . . . .
O3 O 0.48000(19) 0.1003(4) 0.3827(3) 0.0357(9) Uani 1 1 d . . . . .
O4 O 0.6131(3) 0.1477(4) 0.2749(3) 0.0382(9) Uani 1 1 d . . . . .
O5 O 0.58424(18) 0.5965(3) 0.5082(3) 0.0241(7) Uani 1 1 d . . . . .
N1 N 0.8032(4) -0.1520(5) 0.6834(5) 0.0432(13) Uani 1 1 d . . . . .
N2 N 0.56985(19) 0.3201(4) 0.4144(3) 0.0212(8) Uani 1 1 d . . . . .
C1 C 0.6361(3) 0.0509(5) 0.4630(4) 0.0265(10) Uani 1 1 d . . . . .
C2 C 0.5993(3) -0.0094(5) 0.5532(5) 0.0283(11) Uani 1 1 d . . . . .
H2 H 0.538640 -0.003294 0.565295 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6540(3) -0.0786(5) 0.6247(5) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.630598 -0.121573 0.684834 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7442(3) -0.0828(5) 0.6054(5) 0.0320(10) Uani 1 1 d . . . . .
C5 C 0.7817(3) -0.0236(6) 0.5159(5) 0.0382(13) Uani 1 1 d . . . . .
H5 H 0.842519 -0.028584 0.504557 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7263(3) 0.0434(5) 0.4436(5) 0.0350(11) Uani 1 1 d . . . . .
H6 H 0.749610 0.083218 0.382276 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6568(2) 0.3950(5) 0.4171(4) 0.0256(10) Uani 1 1 d . . . . .
H7A H 0.690652 0.370961 0.354721 0.031 Uiso 1 1 calc R U . . .
H7B H 0.690214 0.363512 0.478176 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6403(3) 0.5588(5) 0.4221(4) 0.0251(9) Uani 1 1 d . . . . .
H8A H 0.696518 0.609573 0.429303 0.030 Uiso 1 1 calc R U . . .
H8B H 0.612982 0.590875 0.357119 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4997(2) 0.5242(4) 0.5032(4) 0.0192(8) Uani 1 1 d . . . . .
C10 C 0.5142(2) 0.3589(4) 0.5047(4) 0.0212(9) Uani 1 1 d . . . . .
H10A H 0.543211 0.330114 0.569433 0.025 Uiso 1 1 calc R U . . .
H10B H 0.457760 0.308391 0.500304 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4471(2) 0.5776(5) 0.4075(3) 0.0185(9) Uani 1 1 d . . . . .
C12 C 0.3940(3) 0.4851(4) 0.3473(4) 0.0210(10) Uani 1 1 d . . . . .
H12 H 0.391417 0.385629 0.363107 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3454(2) 0.5397(5) 0.2647(4) 0.0257(10) Uani 1 1 d . . . . .
H13 H 0.310563 0.476781 0.224699 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3479(2) 0.6893(6) 0.2406(4) 0.0263(9) Uani 1 1 d . . . . .
H14 H 0.313898 0.726513 0.185863 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4016(3) 0.7810(5) 0.2989(4) 0.0298(10) Uani 1 1 d . . . . .
H15 H 0.405002 0.880137 0.282118 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4505(3) 0.7259(5) 0.3826(4) 0.0260(9) Uani 1 1 d . . . . .
H16 H 0.485718 0.788738 0.422251 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4563(3) 0.5755(5) 0.6050(4) 0.0288(10) Uani 1 1 d . . . . .
H17A H 0.457059 0.681822 0.607582 0.035 Uiso 1 1 calc R U . . .
H17B H 0.490212 0.539187 0.664285 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C17 1.787(4) . ?
S1 O3 1.426(3) . ?
S1 O4 1.420(4) . ?
S1 N2 1.629(4) . ?
S1 C1 1.775(5) . ?
O1 N1 1.203(8) . ?
O2 N1 1.237(7) . ?
O5 C8 1.427(6) . ?
O5 C9 1.437(4) . ?
N1 C4 1.476(7) . ?
N2 C7 1.479(4) . ?
N2 C10 1.467(6) . ?
C1 C2 1.389(8) . ?
C1 C6 1.384(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 C5 1.383(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.522(5) . ?
C9 C11 1.534(6) . ?
C9 C17 1.525(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.393(6) . ?
C11 C16 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 N2 106.61(17) . . ?
O3 S1 C1 108.5(2) . . ?
O4 S1 O3 120.4(3) . . ?
O4 S1 N2 107.4(2) . . ?
O4 S1 C1 106.9(2) . . ?
N2 S1 C1 106.1(2) . . ?
C8 O5 C9 112.4(3) . . ?
O1 N1 O2 124.9(5) . . ?
O1 N1 C4 117.6(5) . . ?
O2 N1 C4 117.5(6) . . ?
C7 N2 S1 116.8(3) . . ?
C10 N2 S1 118.4(3) . . ?
C10 N2 C7 112.2(4) . . ?
C2 C1 S1 120.4(3) . . ?
C6 C1 S1 118.0(4) . . ?
C6 C1 C2 121.4(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 N1 119.1(5) . . ?
C5 C4 N1 118.3(5) . . ?
C5 C4 C3 122.6(5) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(5) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.7(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 H7A 110.1 . . ?
N2 C7 H7B 110.1 . . ?
N2 C7 C8 108.1(3) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
O5 C8 C7 111.5(4) . . ?
O5 C8 H8A 109.3 . . ?
O5 C8 H8B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O5 C9 C10 109.0(3) . . ?
O5 C9 C11 110.4(3) . . ?
O5 C9 C17 101.7(3) . . ?
C10 C9 C11 113.5(4) . . ?
C10 C9 C17 110.8(4) . . ?
C17 C9 C11 110.9(3) . . ?
N2 C10 C9 108.2(3) . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C9 122.9(4) . . ?
C16 C11 C9 118.1(4) . . ?
C16 C11 C12 119.0(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.4(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Cl1 C17 H17A 109.3 . . ?
Cl1 C17 H17B 109.3 . . ?
C9 C17 Cl1 111.5(3) . . ?
C9 C17 H17A 109.3 . . ?
C9 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?

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 C7 C8 161.8(3) . . . . ?
S1 N2 C10 C9 -159.8(3) . . . . ?
S1 C1 C2 C3 -175.9(4) . . . . ?
S1 C1 C6 C5 174.9(4) . . . . ?
O1 N1 C4 C3 -2.3(7) . . . . ?
O1 N1 C4 C5 177.2(5) . . . . ?
O2 N1 C4 C3 179.5(4) . . . . ?
O2 N1 C4 C5 -1.0(6) . . . . ?
O3 S1 N2 C7 177.1(4) . . . . ?
O3 S1 N2 C10 38.2(4) . . . . ?
O3 S1 C1 C2 -26.1(4) . . . . ?
O3 S1 C1 C6 158.0(4) . . . . ?
O4 S1 N2 C7 -52.5(4) . . . . ?
O4 S1 N2 C10 168.6(3) . . . . ?
O4 S1 C1 C2 -157.5(4) . . . . ?
O4 S1 C1 C6 26.6(4) . . . . ?
O5 C9 C10 N2 -58.9(4) . . . . ?
O5 C9 C11 C12 142.4(4) . . . . ?
O5 C9 C11 C16 -40.1(5) . . . . ?
O5 C9 C17 Cl1 175.5(3) . . . . ?
N1 C4 C5 C6 -179.0(5) . . . . ?
N2 S1 C1 C2 88.1(4) . . . . ?
N2 S1 C1 C6 -87.8(4) . . . . ?
N2 C7 C8 O5 54.7(5) . . . . ?
C1 S1 N2 C7 61.6(4) . . . . ?
C1 S1 N2 C10 -77.3(3) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C1 C6 C5 -0.9(8) . . . . ?
C2 C3 C4 N1 177.9(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C7 N2 C10 C9 59.5(4) . . . . ?
C8 O5 C9 C10 59.8(5) . . . . ?
C8 O5 C9 C11 -65.4(4) . . . . ?
C8 O5 C9 C17 176.9(4) . . . . ?
C9 O5 C8 C7 -58.5(5) . . . . ?
C9 C11 C12 C13 177.3(4) . . . . ?
C9 C11 C16 C15 -177.7(4) . . . . ?
C10 N2 C7 C8 -56.8(5) . . . . ?
C10 C9 C11 C12 19.7(5) . . . . ?
C10 C9 C11 C16 -162.7(4) . . . . ?
C10 C9 C17 Cl1 -68.8(4) . . . . ?
C11 C9 C10 N2 64.5(4) . . . . ?
C11 C9 C17 Cl1 58.2(4) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
C17 C9 C10 N2 -170.0(3) . . . . ?
C17 C9 C11 C12 -105.7(4) . . . . ?
C17 C9 C11 C16 71.8(4) . . . . ?

_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 3.096
_oxdiff_exptl_absorpt_empirical_full_min 0.411
