# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_zhous_210409
_database_code_depnum_ccdc_archive 'CCDC 2076641'
loop_
_audit_author_name
_audit_author_address
zstbusoonhcl
;Sun Yat sen University
China
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 Cl N2 O3 S'
_chemical_formula_sum            'C21 H25 Cl N2 O3 S'
_chemical_formula_weight         420.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCl
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1972(2)
_cell_length_b                   13.8507(2)
_cell_length_c                   11.1349(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.671(2)
_cell_angle_gamma                90
_cell_volume                     1051.58(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6502
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0250
_cell_measurement_theta_min      4.1780
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10375
_diffrn_reflns_point_group_measured_fraction_full 0.846
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.172
_diffrn_reflns_theta_min         4.191
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -27.00   0.50    2.50    -- -100.00  61.00  60.00   84
  2  ω    -24.00  29.00   0.50    0.50    --  -46.62  19.00   0.00  106
  3  ω    -24.00  29.00   0.50    0.50    --  -46.62  19.00 -90.00  106
  4  ω    -69.00 -27.00   0.50    2.50    -- -100.00  61.00 150.00   84
  5  ω   -108.00 -27.00   0.50    2.50    -- -100.00 111.00  66.00  162
  6  ω   -120.00 -32.00   0.50    0.50    --  -46.62 -39.00  53.00  176
  7  ω   -119.00 -74.00   0.50    0.50    --  -46.62-125.00 -60.00   90
  8  ω   -119.00 -74.00   0.50    0.50    --  -46.62-125.00-180.00   90
  9  ω   -173.00 -80.00   0.50    2.50    -- -100.00 -86.00-135.00  186
 10  ω   -173.00 -85.00   0.50    2.50    -- -100.00 -39.00  53.00  176
 11  ω   -119.00 -74.00   0.50    0.50    --  -46.62-125.00  90.00   90
 12  ω   -175.00 -82.00   0.50    2.50    -- -100.00 -15.00 -30.00  186
 13  ω     34.00 108.00   0.50    2.50    --  107.00-111.00 -27.00  148
 14  ω     34.00 106.00   0.50    2.50    --  107.00 -94.00  90.00  144
 15  ω     34.00  73.00   0.50    2.50    --  107.00 -61.00  90.00   78
 16  ω     34.00 112.00   0.50    2.50    --  107.00-125.00  30.00  156
 17  ω     34.00  73.00   0.50    2.50    --  107.00 -61.00 -90.00   78
 18  ω     34.00  73.00   0.50    2.50    --  107.00 -61.00-120.00   78
 19  ω     34.00  73.00   0.50    2.50    --  107.00 -61.00 -60.00   78
 20  ω     34.00 106.00   0.50    2.50    --  107.00 -94.00-120.00  144
 21  ω     34.00 102.00   0.50    2.50    --  107.00-125.00-150.00  136
 22  ω     92.00 178.00   0.50    2.50    --  107.00  30.00 -60.00  172
 23  ω     80.00 105.00   0.50    2.50    --  107.00 125.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2121478000
_diffrn_orient_matrix_UB_12      0.0365276000
_diffrn_orient_matrix_UB_13      0.0295072000
_diffrn_orient_matrix_UB_21      0.0061971000
_diffrn_orient_matrix_UB_22      -0.0411020000
_diffrn_orient_matrix_UB_23      -0.1272320000
_diffrn_orient_matrix_UB_31      -0.0775702000
_diffrn_orient_matrix_UB_32      0.0966659000
_diffrn_orient_matrix_UB_33      -0.0652340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_full    0.686
_reflns_Friedel_fraction_max     0.628
_reflns_number_gt                3323
_reflns_number_total             3557
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.068
_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)+(0.0296P)²+0.2377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0786
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00P(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00K,H00L), C00M(H00N,H00O)
2.c Aromatic/amide H refined with riding coordinates:
 N006(H006), C008(H008), C00B(H00B), C00D(H00D), C00I(H00I), C00L(H00M),
 C00O(H00S), C00Q(H00U), C00R(H00V), C00S(H00W)
2.d Idealised Me refined as rotating group:
 C00G(H00C,H00E,H00F), C00J(H00G,H00H,H00J), C00N(H00P,H00Q,H00R)
;
_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
S01 S 0.33713(9) 0.34856(5) 0.66604(6) 0.01638(16) Uani 1 1 d . . . . .
Cl02 Cl 0.93355(13) 0.52355(6) 1.07089(7) 0.0314(2) Uani 1 1 d . . . . .
O003 O 0.5454(3) 0.35372(18) 0.7286(2) 0.0212(4) Uani 1 1 d . . . . .
O004 O 0.2573(3) 0.26653(16) 0.5870(2) 0.0219(5) Uani 1 1 d . . . . .
O005 O 0.2760(4) 0.68496(17) 0.4875(3) 0.0321(6) Uani 1 1 d . . . . .
N006 N 0.7016(4) 0.60975(19) 0.5989(2) 0.0202(5) Uani 1 1 d . . . . .
H006 H 0.701323 0.649139 0.539100 0.024 Uiso 1 1 calc R U . . .
N007 N 0.2710(4) 0.44365(19) 0.5775(2) 0.0175(5) Uani 1 1 d . . . . .
C008 C 0.5763(4) 0.3903(2) 0.4161(3) 0.0204(6) Uani 1 1 d . . . . .
H008 H 0.603019 0.348770 0.485102 0.024 Uiso 1 1 calc R U . . .
C009 C 0.5564(4) 0.4886(2) 0.4338(3) 0.0186(6) Uani 1 1 d . . . . .
C00A C 0.5827(4) 0.5234(2) 0.5669(3) 0.0178(6) Uani 1 1 d . . . . .
H00A H 0.656267 0.472752 0.623907 0.021 Uiso 1 1 calc R U . . .
C00B C 0.5135(5) 0.5500(2) 0.3290(3) 0.0233(7) Uani 1 1 d . . . . .
H00B H 0.496525 0.615788 0.338904 0.028 Uiso 1 1 calc R U . . .
C00C C 0.9375(5) 0.5983(2) 0.9456(3) 0.0226(6) Uani 1 1 d . . . . .
C00D C 0.8150(4) 0.5740(2) 0.8257(3) 0.0188(6) Uani 1 1 d . . . . .
H00D H 0.733379 0.520419 0.814341 0.023 Uiso 1 1 calc R U . . .
C00E C 0.8152(4) 0.6314(2) 0.7210(3) 0.0187(6) Uani 1 1 d . . . . .
C00F C 0.2405(4) 0.6015(2) 0.5016(3) 0.0209(6) Uani 1 1 d . . . . .
C00G C 0.2808(5) 0.4499(2) 0.8605(3) 0.0212(6) Uani 1 1 d . . . . .
H00C H 0.421088 0.455986 0.889565 0.032 Uiso 1 1 calc R U . . .
H00E H 0.233512 0.450751 0.931906 0.032 Uiso 1 1 calc R U . . .
H00F H 0.224322 0.502799 0.805111 0.032 Uiso 1 1 calc R U . . .
C00H C 0.2227(4) 0.3545(3) 0.7886(3) 0.0191(6) Uani 1 1 d . . . . .
C00I C 0.9413(5) 0.7112(2) 0.7438(3) 0.0242(7) Uani 1 1 d . . . . .
H00I H 0.944450 0.749885 0.676189 0.029 Uiso 1 1 calc R U . . .
C00J C 0.3007(5) 0.2677(3) 0.8749(3) 0.0248(7) Uani 1 1 d . . . . .
H00G H 0.267959 0.209323 0.826254 0.037 Uiso 1 1 calc R U . . .
H00H H 0.242479 0.266684 0.941345 0.037 Uiso 1 1 calc R U . . .
H00J H 0.440599 0.272695 0.911294 0.037 Uiso 1 1 calc R U . . .
C00K C 0.0554(4) 0.5483(2) 0.4328(3) 0.0221(7) Uani 1 1 d . . . . .
H00K H 0.012984 0.563498 0.343090 0.026 Uiso 1 1 calc R U . . .
H00L H -0.048772 0.565037 0.466866 0.026 Uiso 1 1 calc R U . . .
C00L C 0.5569(4) 0.3532(3) 0.2966(3) 0.0256(6) Uani 1 1 d . . . . .
H00M H 0.568813 0.287163 0.285644 0.031 Uiso 1 1 calc R U . . .
C00M C 0.1086(4) 0.4419(2) 0.4547(3) 0.0205(6) Uani 1 1 d . . . . .
H00N H -0.001596 0.404185 0.460905 0.025 Uiso 1 1 calc R U . . .
H00O H 0.152154 0.415847 0.387404 0.025 Uiso 1 1 calc R U . . .
C00N C 0.0006(4) 0.3489(3) 0.7278(3) 0.0242(6) Uani 1 1 d . . . . .
H00P H -0.044443 0.403921 0.673831 0.036 Uiso 1 1 calc R U . . .
H00Q H -0.060450 0.348409 0.792819 0.036 Uiso 1 1 calc R U . . .
H00R H -0.033054 0.290891 0.678399 0.036 Uiso 1 1 calc R U . . .
C00O C 0.4963(5) 0.5130(3) 0.2100(3) 0.0268(7) Uani 1 1 d . . . . .
H00S H 0.468771 0.554235 0.140581 0.032 Uiso 1 1 calc R U . . .
C00P C 0.3836(4) 0.5338(2) 0.5945(3) 0.0176(6) Uani 1 1 d . . . . .
H00T H 0.408688 0.557587 0.681107 0.021 Uiso 1 1 calc R U . . .
C00Q C 0.5196(5) 0.4153(3) 0.1939(3) 0.0283(7) Uani 1 1 d . . . . .
H00U H 0.510266 0.391202 0.114175 0.034 Uiso 1 1 calc R U . . .
C00R C 1.0608(5) 0.7335(3) 0.8645(3) 0.0305(8) Uani 1 1 d . . . . .
H00V H 1.142256 0.787262 0.877004 0.037 Uiso 1 1 calc R U . . .
C00S C 1.0613(5) 0.6768(3) 0.9683(3) 0.0264(7) Uani 1 1 d . . . . .
H00W H 1.142373 0.691469 1.049702 0.032 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
S01 O003 1.438(2) . ?
S01 O004 1.439(2) . ?
S01 N007 1.622(3) . ?
S01 C00H 1.807(3) . ?
Cl02 C00C 1.745(3) . ?
O005 C00F 1.205(4) . ?
N006 H006 0.8600 . ?
N006 C00A 1.447(4) . ?
N006 C00E 1.377(4) . ?
N007 C00M 1.488(4) . ?
N007 C00P 1.468(4) . ?
C008 H008 0.9300 . ?
C008 C009 1.389(4) . ?
C008 C00L 1.391(5) . ?
C009 C00A 1.512(4) . ?
C009 C00B 1.397(4) . ?
C00A H00A 0.9800 . ?
C00A C00P 1.565(4) . ?
C00B H00B 0.9300 . ?
C00B C00O 1.389(5) . ?
C00C C00D 1.385(4) . ?
C00C C00S 1.377(5) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.412(4) . ?
C00E C00I 1.400(4) . ?
C00F C00K 1.500(4) . ?
C00F C00P 1.525(4) . ?
C00G H00C 0.9600 . ?
C00G H00E 0.9600 . ?
C00G H00F 0.9600 . ?
C00G C00H 1.532(5) . ?
C00H C00J 1.529(5) . ?
C00H C00N 1.525(4) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.379(5) . ?
C00J H00G 0.9600 . ?
C00J H00H 0.9600 . ?
C00J H00J 0.9600 . ?
C00K H00K 0.9700 . ?
C00K H00L 0.9700 . ?
C00K C00M 1.523(5) . ?
C00L H00M 0.9300 . ?
C00L C00Q 1.387(5) . ?
C00M H00N 0.9700 . ?
C00M H00O 0.9700 . ?
C00N H00P 0.9600 . ?
C00N H00Q 0.9600 . ?
C00N H00R 0.9600 . ?
C00O H00S 0.9300 . ?
C00O C00Q 1.382(6) . ?
C00P H00T 0.9800 . ?
C00Q H00U 0.9300 . ?
C00R H00V 0.9300 . ?
C00R C00S 1.396(5) . ?
C00S H00W 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
O003 S01 O004 119.05(14) . . ?
O003 S01 N007 108.16(13) . . ?
O003 S01 C00H 106.73(12) . . ?
O004 S01 N007 106.70(12) . . ?
O004 S01 C00H 107.97(15) . . ?
N007 S01 C00H 107.78(15) . . ?
C00A N006 H006 118.6 . . ?
C00E N006 H006 118.6 . . ?
C00E N006 C00A 122.7(2) . . ?
C00M N007 S01 122.4(2) . . ?
C00P N007 S01 124.8(2) . . ?
C00P N007 C00M 111.8(2) . . ?
C009 C008 H008 119.5 . . ?
C009 C008 C00L 121.0(3) . . ?
C00L C008 H008 119.5 . . ?
C008 C009 C00A 117.8(3) . . ?
C008 C009 C00B 118.9(3) . . ?
C00B C009 C00A 123.3(3) . . ?
N006 C00A C009 112.5(2) . . ?
N006 C00A H00A 106.1 . . ?
N006 C00A C00P 112.5(2) . . ?
C009 C00A H00A 106.1 . . ?
C009 C00A C00P 112.7(2) . . ?
C00P C00A H00A 106.1 . . ?
C009 C00B H00B 120.0 . . ?
C00O C00B C009 120.0(3) . . ?
C00O C00B H00B 120.0 . . ?
C00D C00C Cl02 117.3(3) . . ?
C00S C00C Cl02 119.8(2) . . ?
C00S C00C C00D 122.9(3) . . ?
C00C C00D H00D 120.3 . . ?
C00C C00D C00E 119.4(3) . . ?
C00E C00D H00D 120.3 . . ?
N006 C00E C00D 122.4(3) . . ?
N006 C00E C00I 119.7(3) . . ?
C00I C00E C00D 117.8(3) . . ?
O005 C00F C00K 126.5(3) . . ?
O005 C00F C00P 123.5(3) . . ?
C00K C00F C00P 109.9(3) . . ?
H00C C00G H00E 109.5 . . ?
H00C C00G H00F 109.5 . . ?
H00E C00G H00F 109.5 . . ?
C00H C00G H00C 109.5 . . ?
C00H C00G H00E 109.5 . . ?
C00H C00G H00F 109.5 . . ?
C00G C00H S01 108.7(2) . . ?
C00J C00H S01 105.9(2) . . ?
C00J C00H C00G 111.4(2) . . ?
C00N C00H S01 109.2(2) . . ?
C00N C00H C00G 110.4(3) . . ?
C00N C00H C00J 111.1(3) . . ?
C00E C00I H00I 119.4 . . ?
C00R C00I C00E 121.3(3) . . ?
C00R C00I H00I 119.4 . . ?
C00H C00J H00G 109.5 . . ?
C00H C00J H00H 109.5 . . ?
C00H C00J H00J 109.5 . . ?
H00G C00J H00H 109.5 . . ?
H00G C00J H00J 109.5 . . ?
H00H C00J H00J 109.5 . . ?
C00F C00K H00K 110.8 . . ?
C00F C00K H00L 110.8 . . ?
C00F C00K C00M 104.9(2) . . ?
H00K C00K H00L 108.8 . . ?
C00M C00K H00K 110.8 . . ?
C00M C00K H00L 110.8 . . ?
C008 C00L H00M 120.2 . . ?
C00Q C00L C008 119.5(4) . . ?
C00Q C00L H00M 120.2 . . ?
N007 C00M C00K 102.4(2) . . ?
N007 C00M H00N 111.3 . . ?
N007 C00M H00O 111.3 . . ?
C00K C00M H00N 111.3 . . ?
C00K C00M H00O 111.3 . . ?
H00N C00M H00O 109.2 . . ?
C00H C00N H00P 109.5 . . ?
C00H C00N H00Q 109.5 . . ?
C00H C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
C00B C00O H00S 119.7 . . ?
C00Q C00O C00B 120.5(3) . . ?
C00Q C00O H00S 119.7 . . ?
N007 C00P C00A 113.5(2) . . ?
N007 C00P C00F 102.1(2) . . ?
N007 C00P H00T 109.4 . . ?
C00A C00P H00T 109.4 . . ?
C00F C00P C00A 112.7(2) . . ?
C00F C00P H00T 109.4 . . ?
C00L C00Q H00U 120.0 . . ?
C00O C00Q C00L 120.0(3) . . ?
C00O C00Q H00U 120.0 . . ?
C00I C00R H00V 119.5 . . ?
C00I C00R C00S 121.1(3) . . ?
C00S C00R H00V 119.5 . . ?
C00C C00S C00R 117.5(3) . . ?
C00C C00S H00W 121.2 . . ?
C00R C00S H00W 121.2 . . ?

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
S01 N007 C00M C00K 160.7(2) . . . . ?
S01 N007 C00P C00A 67.2(3) . . . . ?
S01 N007 C00P C00F -171.2(2) . . . . ?
Cl02 C00C C00D C00E -179.0(2) . . . . ?
Cl02 C00C C00S C00R 179.2(3) . . . . ?
O003 S01 N007 C00M 146.6(2) . . . . ?
O003 S01 N007 C00P -20.9(3) . . . . ?
O003 S01 C00H C00G 59.8(2) . . . . ?
O003 S01 C00H C00J -60.0(2) . . . . ?
O003 S01 C00H C00N -179.8(3) . . . . ?
O004 S01 N007 C00M 17.4(3) . . . . ?
O004 S01 N007 C00P -150.1(2) . . . . ?
O004 S01 C00H C00G -171.1(2) . . . . ?
O004 S01 C00H C00J 69.1(2) . . . . ?
O004 S01 C00H C00N -50.7(3) . . . . ?
O005 C00F C00K C00M 163.2(3) . . . . ?
O005 C00F C00P N007 178.8(3) . . . . ?
O005 C00F C00P C00A -59.0(4) . . . . ?
N006 C00A C00P N007 -173.0(2) . . . . ?
N006 C00A C00P C00F 71.5(3) . . . . ?
N006 C00E C00I C00R -178.3(3) . . . . ?
N007 S01 C00H C00G -56.2(2) . . . . ?
N007 S01 C00H C00J -176.0(2) . . . . ?
N007 S01 C00H C00N 64.3(3) . . . . ?
C008 C009 C00A N006 135.8(3) . . . . ?
C008 C009 C00A C00P -95.7(3) . . . . ?
C008 C009 C00B C00O -1.6(5) . . . . ?
C008 C00L C00Q C00O -1.9(5) . . . . ?
C009 C008 C00L C00Q 0.8(5) . . . . ?
C009 C00A C00P N007 58.5(3) . . . . ?
C009 C00A C00P C00F -57.1(3) . . . . ?
C009 C00B C00O C00Q 0.5(5) . . . . ?
C00A N006 C00E C00D -4.0(4) . . . . ?
C00A N006 C00E C00I 173.9(3) . . . . ?
C00A C009 C00B C00O 178.4(3) . . . . ?
C00B C009 C00A N006 -44.2(4) . . . . ?
C00B C009 C00A C00P 84.3(4) . . . . ?
C00B C00O C00Q C00L 1.2(5) . . . . ?
C00C C00D C00E N006 178.0(3) . . . . ?
C00C C00D C00E C00I 0.1(4) . . . . ?
C00D C00C C00S C00R 0.1(5) . . . . ?
C00D C00E C00I C00R -0.3(5) . . . . ?
C00E N006 C00A C009 -150.9(3) . . . . ?
C00E N006 C00A C00P 80.5(3) . . . . ?
C00E C00I C00R C00S 0.5(6) . . . . ?
C00F C00K C00M N007 27.1(3) . . . . ?
C00H S01 N007 C00M -98.4(3) . . . . ?
C00H S01 N007 C00P 94.2(3) . . . . ?
C00I C00R C00S C00C -0.4(5) . . . . ?
C00K C00F C00P N007 -1.5(3) . . . . ?
C00K C00F C00P C00A 120.7(3) . . . . ?
C00L C008 C009 C00A -179.1(3) . . . . ?
C00L C008 C009 C00B 0.9(5) . . . . ?
C00M N007 C00P C00A -101.5(3) . . . . ?
C00M N007 C00P C00F 20.1(3) . . . . ?
C00P N007 C00M C00K -30.4(3) . . . . ?
C00P C00F C00K C00M -16.4(3) . . . . ?
C00S C00C C00D C00E 0.0(5) . . . . ?

_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 2.113
_oxdiff_exptl_absorpt_empirical_full_min 0.471
