# Electronic Supplementary Material (ESI) for ChemComm.
# 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_2021ncs0078z
_database_code_depnum_ccdc_archive 'CCDC 2104458'
loop_
_audit_author_name
_audit_author_address
'Graham Tizzard'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
MorrillLC@cardiff.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Cl N O3 S'
_chemical_formula_sum            'C17 H16 Cl N O3 S'
_chemical_formula_weight         349.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H16 Cl N O3 S'
_chemical_oxdiff_usercomment     JRH80Product
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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7344(4)
_cell_length_b                   8.9409(4)
_cell_length_c                   10.7084(3)
_cell_angle_alpha                80.648(3)
_cell_angle_beta                 88.789(3)
_cell_angle_gamma                84.471(4)
_cell_volume                     821.29(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5040
_cell_measurement_theta_min      1.9140
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
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    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'block (cut fragment)'
_exptl_crystal_F_000             364
_exptl_crystal_recrystallization_method 'The material was as supplied'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.615
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  22.00   0.50   25.00    --   -9.90 -60.00  30.00  242
  2  ω    -99.00  21.00   0.50   25.00    --   -9.90 -57.00 150.00  240
  3  ω    -99.00  21.00   0.50   25.00    --   -9.90 -57.00-120.00  240
  4  ω    -99.00  80.00   0.50   25.00    --   -9.90   0.00   0.00  358
  5  ω    -42.00  80.00   0.50   25.00    --   -9.90  60.00   0.00  244
  6  ω    -42.00  80.00   0.50   25.00    --   -9.90  60.00-150.00  244
  7  ω    -41.00 -10.00   0.50   25.00    --   -9.90  57.00  90.00   62
  8  ω    -41.00  80.00   0.50   25.00    --   -9.90  57.00 120.00  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0805959000
_diffrn_orient_matrix_UB_12      0.0001047000
_diffrn_orient_matrix_UB_13      -0.0095695000
_diffrn_orient_matrix_UB_21      -0.0099639000
_diffrn_orient_matrix_UB_22      -0.0005095000
_diffrn_orient_matrix_UB_23      -0.0654901000
_diffrn_orient_matrix_UB_31      -0.0078517000
_diffrn_orient_matrix_UB_32      0.0807584000
_diffrn_orient_matrix_UB_33      -0.0112260000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4065
_reflns_number_total             5152
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_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         0.685
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.082
_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     210
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.036
_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)+(0.0746P)²+0.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C)
;
_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 0.33464(6) 0.40082(6) 0.73427(5) 0.03583(14) Uani 1 1 d . . . . .
S1 S 0.19912(5) 0.93784(5) 0.66169(4) 0.02246(12) Uani 1 1 d . . . . .
O1 O 0.40953(14) 0.76069(14) 0.52421(11) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.21374(16) 1.04547(14) 0.54917(12) 0.0294(3) Uani 1 1 d . . . . .
O3 O 0.07338(16) 0.96154(16) 0.74638(13) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.17611(16) 0.76592(16) 0.62132(13) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.29131(19) 0.70164(18) 0.55104(15) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.26542(18) 0.55555(19) 0.50406(16) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.2884(2) 0.4208(2) 0.57631(18) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.279197 0.331955 0.539982 0.032 Uiso 1 1 calc R U . . .
C4 C 0.22729(19) 0.57368(19) 0.36832(16) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.2916(2) 0.4720(2) 0.29124(18) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.363688 0.389815 0.325267 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2501(2) 0.4911(2) 0.16481(19) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.294626 0.422108 0.112489 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1445(2) 0.6097(2) 0.11432(18) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.114846 0.620601 0.028221 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0820(2) 0.7126(2) 0.18964(17) 0.0290(4) Uani 1 1 d . . . . .
H8 H 0.010729 0.795080 0.154826 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1235(2) 0.69515(19) 0.31582(17) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.080997 0.766379 0.366962 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0307(2) 0.6994(2) 0.65785(19) 0.0282(4) Uani 1 1 d . . . . .
H10A H 0.024883 0.673972 0.750257 0.042 Uiso 1 1 calc R U . . .
H10B H 0.026551 0.606924 0.620416 0.042 Uiso 1 1 calc R U . . .
H10C H -0.056038 0.773161 0.627208 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3709(2) 0.91346(19) 0.74756(15) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.4997(2) 0.9778(2) 0.69422(16) 0.0252(3) Uani 1 1 d . . . . .
H12 H 0.497541 1.030927 0.609796 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6321(2) 0.9635(2) 0.76610(16) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.721224 1.006957 0.730189 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6363(2) 0.8864(2) 0.89014(16) 0.0265(4) Uani 1 1 d . . . . .
C15 C 0.5052(2) 0.8232(2) 0.94099(17) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.506849 0.770419 1.025521 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3716(2) 0.8356(2) 0.87059(16) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.282461 0.791616 0.905987 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7815(2) 0.8704(3) 0.96631(19) 0.0353(4) Uani 1 1 d . . . . .
H17A H 0.841178 0.773921 0.957752 0.053 Uiso 1 1 calc R U . . .
H17B H 0.755191 0.871557 1.055577 0.053 Uiso 1 1 calc R U . . .
H17C H 0.842787 0.955149 0.935197 0.053 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 C3 1.7241(19) . ?
S1 O2 1.4263(13) . ?
S1 O3 1.4314(14) . ?
S1 N1 1.6939(14) . ?
S1 C11 1.7537(17) . ?
O1 C1 1.213(2) . ?
N1 C1 1.381(2) . ?
N1 C10 1.472(2) . ?
C1 C2 1.512(2) . ?
C2 C3 1.322(2) . ?
C2 C4 1.478(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(2) . ?
C4 C9 1.397(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.383(2) . ?
C11 C16 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 C15 1.388(3) . ?
C14 C17 1.505(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O2 S1 O3 119.25(9) . . ?
O2 S1 N1 108.94(8) . . ?
O2 S1 C11 109.59(8) . . ?
O3 S1 N1 103.69(8) . . ?
O3 S1 C11 108.58(8) . . ?
N1 S1 C11 105.90(8) . . ?
C1 N1 S1 117.81(11) . . ?
C1 N1 C10 124.56(14) . . ?
C10 N1 S1 117.55(12) . . ?
O1 C1 N1 121.93(15) . . ?
O1 C1 C2 119.83(15) . . ?
N1 C1 C2 118.23(14) . . ?
C3 C2 C1 122.32(15) . . ?
C3 C2 C4 122.57(16) . . ?
C4 C2 C1 114.85(14) . . ?
Cl1 C3 H3 118.9 . . ?
C2 C3 Cl1 122.20(15) . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C2 121.72(15) . . ?
C5 C4 C9 119.08(16) . . ?
C9 C4 C2 119.19(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.60(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.84(17) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.01(18) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.52(16) . . ?
C8 C9 H9 119.7 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S1 119.84(13) . . ?
C12 C11 C16 121.52(16) . . ?
C16 C11 S1 118.56(13) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.85(16) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.05(17) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C17 120.35(17) . . ?
C15 C14 C13 118.72(16) . . ?
C15 C14 C17 120.92(17) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.21(16) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 118.65(17) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 N1 C1 O1 4.0(2) . . . . ?
S1 N1 C1 C2 -174.36(11) . . . . ?
S1 C11 C12 C13 176.83(14) . . . . ?
S1 C11 C16 C15 -176.62(15) . . . . ?
O1 C1 C2 C3 99.6(2) . . . . ?
O1 C1 C2 C4 -74.75(19) . . . . ?
O2 S1 N1 C1 59.59(14) . . . . ?
O2 S1 N1 C10 -117.18(13) . . . . ?
O2 S1 C11 C12 -8.64(17) . . . . ?
O2 S1 C11 C16 168.25(14) . . . . ?
O3 S1 N1 C1 -172.43(12) . . . . ?
O3 S1 N1 C10 10.79(14) . . . . ?
O3 S1 C11 C12 -140.46(14) . . . . ?
O3 S1 C11 C16 36.43(17) . . . . ?
N1 S1 C11 C12 108.73(15) . . . . ?
N1 S1 C11 C16 -74.38(15) . . . . ?
N1 C1 C2 C3 -82.0(2) . . . . ?
N1 C1 C2 C4 103.64(17) . . . . ?
C1 C2 C3 Cl1 5.5(3) . . . . ?
C1 C2 C4 C5 137.75(16) . . . . ?
C1 C2 C4 C9 -42.6(2) . . . . ?
C2 C4 C5 C6 178.55(16) . . . . ?
C2 C4 C9 C8 -178.10(16) . . . . ?
C3 C2 C4 C5 -36.6(3) . . . . ?
C3 C2 C4 C9 143.02(18) . . . . ?
C4 C2 C3 Cl1 179.38(13) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C9 C4 C5 C6 -1.1(3) . . . . ?
C10 N1 C1 O1 -179.48(15) . . . . ?
C10 N1 C1 C2 2.2(2) . . . . ?
C11 S1 N1 C1 -58.21(14) . . . . ?
C11 S1 N1 C10 125.02(13) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C17 179.27(17) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C17 C14 C15 C16 -179.01(18) . . . . ?

_olex2_date_sample_data_collection 2021-03-24
_olex2_date_sample_submission    2021-02-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id JRH80Product
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.304
_oxdiff_exptl_absorpt_empirical_full_min 0.251
