# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_zhaoxj_0621_auto
_database_code_depnum_ccdc_archive 'CCDC 2177890'
loop_
_audit_author_name
_audit_author_address
'Bo-Sheng Zhang'
;Northwest Normal University
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
Phenyl(3-phenylbenzo[4,5]imidazo[2,1-b]thiazol-2-yl)methanone
_chemical_formula_moiety         'C22 H14 N2 O S'
_chemical_formula_sum            'C22 H14 N2 O S'
_chemical_formula_weight         354.41
_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 0.0033 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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5640(4)
_cell_length_b                   8.9788(4)
_cell_length_c                   17.5497(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.097(4)
_cell_angle_gamma                90
_cell_volume                     1788.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    301.94(10)
_cell_measurement_theta_max      29.7260
_cell_measurement_theta_min      1.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.899
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.94(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  76.00   1.00    0.40    --    3.79  57.00  90.00   76
  2  ω    -15.00  19.00   1.00    0.40    --    3.79 -99.00 -60.00   34
  3  ω      1.00  37.00   1.00    0.40    --    3.79 -99.00   0.00   36
  4  ω     -8.00  66.00   1.00    0.40    --    3.79  57.00-150.00   74
;
_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      0.0157457000
_diffrn_orient_matrix_UB_12      0.0696953000
_diffrn_orient_matrix_UB_13      -0.0140960000
_diffrn_orient_matrix_UB_21      0.0287327000
_diffrn_orient_matrix_UB_22      -0.0372017000
_diffrn_orient_matrix_UB_23      -0.0267601000
_diffrn_orient_matrix_UB_31      -0.0532256000
_diffrn_orient_matrix_UB_32      0.0005110000
_diffrn_orient_matrix_UB_33      -0.0279637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode 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                3383
_reflns_number_total             4482
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0231(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.2636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_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 0.36810(3) 0.83791(4) 0.40655(2) 0.04527(12) Uani 1 1 d . . . . .
O1 O 0.16303(9) 0.71030(18) 0.44314(6) 0.0761(4) Uani 1 1 d . . . . .
N1 N 0.60326(10) 0.89694(14) 0.40191(7) 0.0487(3) Uani 1 1 d . . . . .
N2 N 0.55559(9) 0.78640(12) 0.50781(6) 0.0364(2) Uani 1 1 d . . . . .
C1 C 0.70531(12) 0.86092(15) 0.45587(9) 0.0452(3) Uani 1 1 d . . . . .
C2 C 0.82222(14) 0.88431(18) 0.45014(11) 0.0578(4) Uani 1 1 d . . . . .
H2 H 0.841448 0.930665 0.406851 0.069 Uiso 1 1 calc R U . . .
C3 C 0.90845(14) 0.83682(18) 0.51041(12) 0.0622(5) Uani 1 1 d . . . . .
H3 H 0.987125 0.852146 0.507771 0.075 Uiso 1 1 calc R U . . .
C4 C 0.88105(13) 0.76657(19) 0.57508(11) 0.0589(4) Uani 1 1 d . . . . .
H4 H 0.941934 0.735726 0.614567 0.071 Uiso 1 1 calc R U . . .
C5 C 0.76570(12) 0.74108(17) 0.58252(9) 0.0490(3) Uani 1 1 d . . . . .
H5 H 0.747341 0.693230 0.625666 0.059 Uiso 1 1 calc R U . . .
C6 C 0.67901(11) 0.79096(15) 0.52196(8) 0.0397(3) Uani 1 1 d . . . . .
C7 C 0.51883(12) 0.84939(15) 0.43518(7) 0.0403(3) Uani 1 1 d . . . . .
C8 C 0.46591(11) 0.73148(14) 0.54254(7) 0.0347(3) Uani 1 1 d . . . . .
C9 C 0.35908(11) 0.75108(15) 0.49522(7) 0.0378(3) Uani 1 1 d . . . . .
C10 C 0.23911(12) 0.70695(17) 0.50182(8) 0.0448(3) Uani 1 1 d . . . . .
C11 C 0.20963(11) 0.65800(15) 0.57658(7) 0.0384(3) Uani 1 1 d . . . . .
C12 C 0.14244(12) 0.53029(17) 0.57663(9) 0.0483(3) Uani 1 1 d . . . . .
H12 H 0.119060 0.476462 0.530990 0.058 Uiso 1 1 calc R U . . .
C13 C 0.11028(14) 0.48304(18) 0.64419(10) 0.0574(4) Uani 1 1 d . . . . .
H13 H 0.066748 0.396021 0.644481 0.069 Uiso 1 1 calc R U . . .
C14 C 0.14249(14) 0.56440(19) 0.71119(9) 0.0576(4) Uani 1 1 d . . . . .
H14 H 0.120296 0.532508 0.756709 0.069 Uiso 1 1 calc R U . . .
C15 C 0.20745(13) 0.69288(18) 0.71132(8) 0.0528(4) Uani 1 1 d . . . . .
H15 H 0.227910 0.748240 0.756707 0.063 Uiso 1 1 calc R U . . .
C16 C 0.24241(12) 0.73995(16) 0.64417(8) 0.0440(3) Uani 1 1 d . . . . .
H16 H 0.287486 0.825785 0.644406 0.053 Uiso 1 1 calc R U . . .
C17 C 0.49654(11) 0.66803(15) 0.62146(7) 0.0369(3) Uani 1 1 d . . . . .
C18 C 0.54807(13) 0.76004(18) 0.68208(8) 0.0479(3) Uani 1 1 d . . . . .
H18 H 0.562979 0.859352 0.672402 0.057 Uiso 1 1 calc R U . . .
C19 C 0.57726(15) 0.7048(2) 0.75660(9) 0.0619(4) Uani 1 1 d . . . . .
H19 H 0.611742 0.766719 0.797138 0.074 Uiso 1 1 calc R U . . .
C20 C 0.55539(18) 0.5588(2) 0.77075(10) 0.0737(5) Uani 1 1 d . . . . .
H20 H 0.575134 0.521647 0.821038 0.088 Uiso 1 1 calc R U . . .
C21 C 0.50429(17) 0.4664(2) 0.71102(11) 0.0716(5) Uani 1 1 d . . . . .
H21 H 0.489621 0.367255 0.721149 0.086 Uiso 1 1 calc R U . . .
C22 C 0.47466(13) 0.52089(17) 0.63582(9) 0.0508(4) Uani 1 1 d . . . . .
H22 H 0.440315 0.458573 0.595430 0.061 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
S1 C7 1.7217(14) . ?
S1 C9 1.7615(13) . ?
O1 C10 1.2193(16) . ?
N1 C1 1.4014(18) . ?
N1 C7 1.3022(17) . ?
N2 C6 1.4014(16) . ?
N2 C7 1.3845(16) . ?
N2 C8 1.3905(16) . ?
C1 C2 1.391(2) . ?
C1 C6 1.403(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3874(19) . ?
C8 C9 1.3608(17) . ?
C8 C17 1.4763(17) . ?
C9 C10 1.4687(19) . ?
C10 C11 1.4843(19) . ?
C11 C12 1.385(2) . ?
C11 C16 1.3852(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.3877(19) . ?
C17 C22 1.377(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(2) . ?
C22 H22 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
C7 S1 C9 89.86(6) . . ?
C7 N1 C1 103.17(11) . . ?
C7 N2 C6 105.85(11) . . ?
C7 N2 C8 115.19(10) . . ?
C8 N2 C6 138.83(11) . . ?
N1 C1 C6 111.95(12) . . ?
C2 C1 N1 128.32(14) . . ?
C2 C1 C6 119.72(14) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.96(16) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.63(15) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.90(16) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.21(15) . . ?
C6 C5 H5 121.9 . . ?
N2 C6 C1 104.00(11) . . ?
C5 C6 N2 133.43(13) . . ?
C5 C6 C1 122.56(13) . . ?
N1 C7 S1 133.88(11) . . ?
N1 C7 N2 115.02(12) . . ?
N2 C7 S1 111.00(9) . . ?
N2 C8 C17 118.92(10) . . ?
C9 C8 N2 110.66(11) . . ?
C9 C8 C17 130.39(12) . . ?
C8 C9 S1 113.27(10) . . ?
C8 C9 C10 132.64(12) . . ?
C10 C9 S1 113.99(9) . . ?
O1 C10 C9 117.76(13) . . ?
O1 C10 C11 120.18(12) . . ?
C9 C10 C11 122.06(11) . . ?
C12 C11 C10 118.03(12) . . ?
C12 C11 C16 120.02(13) . . ?
C16 C11 C10 121.87(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.02(14) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.99(15) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.35(14) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.23(14) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.37(14) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C8 118.66(12) . . ?
C22 C17 C8 121.50(12) . . ?
C22 C17 C18 119.84(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.25(15) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.83(16) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.44(15) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.19(17) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.46(15) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?

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 C9 C10 O1 12.08(19) . . . . ?
S1 C9 C10 C11 -168.56(11) . . . . ?
O1 C10 C11 C12 46.1(2) . . . . ?
O1 C10 C11 C16 -130.70(16) . . . . ?
N1 C1 C2 C3 -178.85(15) . . . . ?
N1 C1 C6 N2 -0.84(15) . . . . ?
N1 C1 C6 C5 178.15(13) . . . . ?
N2 C8 C9 S1 0.10(14) . . . . ?
N2 C8 C9 C10 176.22(14) . . . . ?
N2 C8 C17 C18 62.59(17) . . . . ?
N2 C8 C17 C22 -117.65(14) . . . . ?
C1 N1 C7 S1 -174.83(12) . . . . ?
C1 N1 C7 N2 1.01(16) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C1 C6 N2 -179.99(13) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 N2 179.83(14) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C6 N2 C7 S1 175.21(9) . . . . ?
C6 N2 C7 N1 -1.58(16) . . . . ?
C6 N2 C8 C9 -174.19(14) . . . . ?
C6 N2 C8 C17 7.5(2) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C7 S1 C9 C8 -0.73(11) . . . . ?
C7 S1 C9 C10 -177.61(11) . . . . ?
C7 N1 C1 C2 178.99(15) . . . . ?
C7 N1 C1 C6 -0.06(16) . . . . ?
C7 N2 C6 C1 1.36(14) . . . . ?
C7 N2 C6 C5 -177.48(15) . . . . ?
C7 N2 C8 C9 0.82(16) . . . . ?
C7 N2 C8 C17 -177.46(11) . . . . ?
C8 N2 C6 C1 176.66(14) . . . . ?
C8 N2 C6 C5 -2.2(3) . . . . ?
C8 N2 C7 S1 -1.37(14) . . . . ?
C8 N2 C7 N1 -178.16(12) . . . . ?
C8 C9 C10 O1 -164.02(16) . . . . ?
C8 C9 C10 C11 15.3(2) . . . . ?
C8 C17 C18 C19 179.65(13) . . . . ?
C8 C17 C22 C21 -179.60(14) . . . . ?
C9 S1 C7 N1 177.11(16) . . . . ?
C9 S1 C7 N2 1.15(10) . . . . ?
C9 C8 C17 C18 -115.29(16) . . . . ?
C9 C8 C17 C22 64.5(2) . . . . ?
C9 C10 C11 C12 -133.23(14) . . . . ?
C9 C10 C11 C16 50.0(2) . . . . ?
C10 C11 C12 C13 -178.22(13) . . . . ?
C10 C11 C16 C15 176.78(13) . . . . ?
C11 C12 C13 C14 1.5(2) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
C17 C8 C9 S1 178.12(11) . . . . ?
C17 C8 C9 C10 -5.8(3) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C17 C22 C21 0.2(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C22 C17 C18 C19 -0.1(2) . . . . ?

_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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.757
