# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20220219a1-1
_database_code_depnum_ccdc_archive 'CCDC 2167394'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N3 O S, C H2 Cl2'
_chemical_formula_sum            'C29 H23 Cl2 N3 O S'
_chemical_formula_weight         532.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Ag'
_chemical_oxdiff_usercomment     ' '
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                   8.7321(2)
_cell_length_b                   15.7556(4)
_cell_length_c                   9.1821(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.916(2)
_cell_angle_gamma                90
_cell_volume                     1240.41(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      68.0450
_cell_measurement_theta_min      5.5870
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_T_max  0.90400
_exptl_absorpt_correction_T_min  0.86800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (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    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5102
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.217
_diffrn_reflns_theta_min         5.654
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  58.00   0.50    0.50    --    0.00  57.00-180.00   54
  2  ω    -28.00  17.00   0.50    0.50    --    0.00  57.00-180.00   90
  3  ω     26.00  85.00   0.50    0.50    --    0.00  38.00 -90.00  118
  4  ω    -27.00  11.00   0.50    0.50    --    0.00  57.00  60.00   76
  5  ω     -8.00  22.00   0.50    0.50    --    0.00  38.00 -90.00   60
  6  ω     65.00 169.00   0.50    2.36    --   98.80  77.00-180.00  208
  7  ω     73.00 174.00   0.50    2.36    --   98.80  45.00  90.00  202
  8  ω     29.00  58.00   0.50    2.36    --   98.80 -45.00 -30.00   58
  9  ω     76.00 168.00   0.50    2.36    --   98.80  45.00 150.00  184
 10  ω     78.00 182.00   0.50    2.36    --   98.80  45.00 120.00  208
 11  ω     43.00 123.00   0.50    2.36    --   98.80 -82.00  60.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866005000
_diffrn_orient_matrix_UB_12      -0.0566046000
_diffrn_orient_matrix_UB_13      -0.1257563000
_diffrn_orient_matrix_UB_21      -0.1487180000
_diffrn_orient_matrix_UB_22      0.0055549000
_diffrn_orient_matrix_UB_23      0.0668490000
_diffrn_orient_matrix_UB_31      -0.0513140000
_diffrn_orient_matrix_UB_32      0.0795163000
_diffrn_orient_matrix_UB_33      -0.0945952000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.470
_reflns_Friedel_fraction_full    0.499
_reflns_Friedel_fraction_max     0.493
_reflns_number_gt                3103
_reflns_number_total             4544
_reflns_odcompleteness_completeness 99.70
_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 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.251
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2506
_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
2. Rigid bond restraints
 C25, C26, C27, O1, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C20, C19, C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C19 \\sim C24 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C25 \\sim C26 \\sim C27 \\sim O1 \\sim C28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C17(H17), C11(H11), C10(H10), C24(H24), C16(H16), C14(H14), C15(H15),
 C23(H23), C26(H26), C9(H9), C7(H7), C8(H8), C28(H28), C20(H20), C22(H22),
 C27(H27), C21(H21)
;
_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 0.35212(19) 0.35831(13) 0.54706(18) 0.0479(6) Uani 1 1 d . . . . .
N2 N 0.4367(6) 0.4498(4) 0.3420(5) 0.0312(11) Uani 1 1 d . . . . .
N3 N 0.6045(8) 0.4312(4) -0.1076(6) 0.0414(14) Uani 1 1 d . . . . .
H3 H 0.6178 0.4421 -0.1961 0.050 Uiso 1 1 calc R . . . .
N1 N 0.5918(7) 0.4653(4) 0.5847(6) 0.0367(12) Uani 1 1 d . . . . .
C13 C 0.5834(6) 0.3619(5) 0.1043(6) 0.0300(12) Uani 1 1 d . . . . .
C17 C 0.6362(7) 0.2724(5) -0.1008(7) 0.0404(16) Uani 1 1 d . . . . .
H17 H 0.6540 0.2661 -0.1969 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5610(7) 0.4516(4) 0.1237(6) 0.0313(13) Uani 1 1 d . . . . .
C11 C 0.5748(8) 0.4900(5) -0.0078(7) 0.0385(15) Uani 1 1 d . . . . .
H11 H 0.5652 0.5480 -0.0260 0.046 Uiso 1 1 calc R . . . .
C18 C 0.6099(6) 0.3519(5) -0.0447(6) 0.0307(12) Uani 1 1 d . . . . .
C1 C 0.4785(7) 0.4328(5) 0.4911(7) 0.0352(14) Uani 1 1 d . . . . .
C2 C 0.5403(7) 0.4976(4) 0.2620(6) 0.0298(12) Uani 1 1 d . . . . .
H2 H 0.4942 0.5534 0.2346 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7001(7) 0.5098(4) 0.3647(6) 0.0293(12) Uani 1 1 d . . . . .
H3A H 0.7571 0.4560 0.3674 0.035 Uiso 1 1 calc R . . . .
C5 C 0.2947(7) 0.4134(4) 0.2754(7) 0.0362(13) Uani 1 1 d . . . . .
C6 C 0.2323(7) 0.3601(5) 0.3721(7) 0.0416(14) Uani 1 1 d . . . . .
C10 C 0.2141(8) 0.4251(5) 0.1309(9) 0.0468(17) Uani 1 1 d . . . . .
H10 H 0.2532 0.4609 0.0661 0.056 Uiso 1 1 calc R . . . .
C24 C 0.7351(8) 0.6596(4) 0.2709(7) 0.0382(14) Uani 1 1 d . U . . .
H24 H 0.6400 0.6750 0.2946 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7929(8) 0.5766(4) 0.3016(7) 0.0359(13) Uani 1 1 d . U . . .
C25 C 0.8368(10) 0.5390(6) 0.6260(8) 0.0511(18) Uani 1 1 d . U . . .
C16 C 0.6351(8) 0.2034(6) -0.0095(10) 0.0506(19) Uani 1 1 d . . . . .
H16 H 0.6528 0.1498 -0.0453 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5810(8) 0.2898(5) 0.1915(8) 0.0384(14) Uani 1 1 d . . . . .
H14 H 0.5612 0.2946 0.2872 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6084(9) 0.2108(5) 0.1346(9) 0.0464(17) Uani 1 1 d . . . . .
H15 H 0.6090 0.1626 0.1932 0.056 Uiso 1 1 calc R . . . .
C23 C 0.8199(12) 0.7185(6) 0.2052(13) 0.065(2) Uani 1 1 d . U . . .
H23 H 0.7779 0.7720 0.1808 0.078 Uiso 1 1 calc R . . . .
C26 C 0.9505(11) 0.4880(8) 0.6260(9) 0.068(2) Uani 1 1 d . U . . .
H26 H 0.9532 0.4416 0.5641 0.082 Uiso 1 1 calc R . . . .
C9 C 0.0750(10) 0.3826(6) 0.0856(11) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.0208 0.3893 -0.0111 0.070 Uiso 1 1 calc R . . . .
C7 C 0.0939(10) 0.3171(6) 0.3249(12) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.0552 0.2803 0.3884 0.072 Uiso 1 1 calc R . . . .
C4 C 0.6840(8) 0.5313(5) 0.5247(7) 0.0349(14) Uani 1 1 d . . . . .
H4 H 0.6290 0.5856 0.5237 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0146(10) 0.3297(7) 0.1824(11) 0.067(3) Uani 1 1 d . . . . .
H8 H -0.0804 0.3027 0.1503 0.081 Uiso 1 1 calc R . . . .
C28 C 0.8643(18) 0.5940(9) 0.7392(13) 0.093(3) Uani 1 1 d . U . . .
H28 H 0.7981 0.6347 0.7669 0.112 Uiso 1 1 calc R . . . .
C20 C 0.9368(13) 0.5590(7) 0.2707(18) 0.085(3) Uani 1 1 d . U . . .
H20 H 0.9729 0.5033 0.2801 0.102 Uiso 1 1 calc R . . . .
C22 C 0.9613(16) 0.6994(8) 0.176(2) 0.100(3) Uani 1 1 d . U . . .
H22 H 1.0124 0.7373 0.1244 0.120 Uiso 1 1 calc R . . . .
C27 C 1.0749(15) 0.5178(12) 0.7432(14) 0.091(3) Uani 1 1 d . U . . .
H27 H 1.1764 0.4970 0.7648 0.109 Uiso 1 1 calc R . . . .
O1 O 1.0225(16) 0.5741(9) 0.8068(14) 0.123(3) Uani 1 1 d . U . . .
C21 C 1.0315(16) 0.6209(9) 0.226(2) 0.108(3) Uani 1 1 d . U . . .
H21 H 1.1369 0.6112 0.2278 0.129 Uiso 1 1 calc R . . . .
Cl2 Cl 1.1787(6) 0.7967(4) 0.4329(5) 0.1205(14) Uani 1 1 d . . . . .
Cl1 Cl 1.3116(7) 0.6283(5) 0.4646(9) 0.154(2) Uani 1 1 d . . . . .
C29 C 1.157(3) 0.6982(18) 0.497(2) 0.130(7) Uani 1 1 d . . . . .
H29A H 1.0575 0.6754 0.4491 0.156 Uiso 1 1 calc R . . . .
H29B H 1.1580 0.7010 0.6030 0.156 Uiso 1 1 calc R . . . .


_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 C1 1.753(7) . ?
S1 C6 1.744(7) . ?
N2 C1 1.375(8) . ?
N2 C2 1.475(8) . ?
N2 C5 1.398(8) . ?
N3 H3 0.8600 . ?
N3 C11 1.361(9) . ?
N3 C18 1.374(9) . ?
N1 C1 1.287(9) . ?
N1 C4 1.484(8) . ?
C13 C12 1.442(10) . ?
C13 C18 1.439(7) . ?
C13 C14 1.392(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(10) . ?
C17 C16 1.373(13) . ?
C12 C11 1.376(9) . ?
C12 C2 1.503(9) . ?
C11 H11 0.9300 . ?
C2 H2 0.9800 . ?
C2 C3 1.541(7) . ?
C3 H3A 0.9800 . ?
C3 C19 1.510(9) . ?
C3 C4 1.539(8) . ?
C5 C6 1.404(10) . ?
C5 C10 1.391(10) . ?
C6 C7 1.382(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(11) . ?
C24 H24 0.9300 . ?
C24 C19 1.411(10) . ?
C24 C23 1.394(11) . ?
C19 C20 1.368(11) . ?
C25 C26 1.277(15) . ?
C25 C4 1.480(9) . ?
C25 C28 1.340(14) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(11) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.345(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.454(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(14) . ?
C4 H4 0.9800 . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C28 O1 1.438(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.415(18) . ?
C27 H27 0.9300 . ?
C27 O1 1.200(19) . ?
C21 H21 0.9300 . ?
Cl2 C29 1.68(3) . ?
Cl1 C29 1.81(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 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
C6 S1 C1 91.1(3) . . ?
C1 N2 C2 121.5(5) . . ?
C1 N2 C5 113.7(5) . . ?
C5 N2 C2 124.7(5) . . ?
C11 N3 H3 125.3 . . ?
C11 N3 C18 109.3(5) . . ?
C18 N3 H3 125.3 . . ?
C1 N1 C4 115.6(5) . . ?
C18 C13 C12 105.9(6) . . ?
C14 C13 C12 135.3(5) . . ?
C14 C13 C18 118.7(6) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.8(6) . . ?
C13 C12 C2 128.2(5) . . ?
C11 C12 C13 106.6(6) . . ?
C11 C12 C2 125.1(7) . . ?
N3 C11 C12 110.6(6) . . ?
N3 C11 H11 124.7 . . ?
C12 C11 H11 124.7 . . ?
N3 C18 C13 107.6(6) . . ?
N3 C18 C17 131.2(5) . . ?
C17 C18 C13 121.2(6) . . ?
N2 C1 S1 111.0(5) . . ?
N1 C1 S1 121.1(5) . . ?
N1 C1 N2 127.8(6) . . ?
N2 C2 C12 111.0(5) . . ?
N2 C2 H2 109.0 . . ?
N2 C2 C3 109.2(4) . . ?
C12 C2 H2 109.0 . . ?
C12 C2 C3 109.7(5) . . ?
C3 C2 H2 109.0 . . ?
C2 C3 H3A 107.7 . . ?
C19 C3 C2 110.0(5) . . ?
C19 C3 H3A 107.7 . . ?
C19 C3 C4 111.5(5) . . ?
C4 C3 C2 112.1(5) . . ?
C4 C3 H3A 107.7 . . ?
N2 C5 C6 112.8(5) . . ?
C10 C5 N2 127.5(7) . . ?
C10 C5 C6 119.7(6) . . ?
C5 C6 S1 110.8(5) . . ?
C7 C6 S1 128.1(7) . . ?
C7 C6 C5 121.0(7) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 C5 118.7(8) . . ?
C9 C10 H10 120.7 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C19 120.3(7) . . ?
C24 C19 C3 121.7(6) . . ?
C20 C19 C3 121.3(7) . . ?
C20 C19 C24 117.0(7) . . ?
C26 C25 C4 123.9(8) . . ?
C26 C25 C28 112.4(9) . . ?
C28 C25 C4 123.3(10) . . ?
C17 C16 H16 118.8 . . ?
C17 C16 C15 122.4(7) . . ?
C15 C16 H16 118.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15 119.8 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(9) . . ?
C22 C23 H23 119.4 . . ?
C25 C26 H26 127.2 . . ?
C25 C26 C27 105.7(11) . . ?
C27 C26 H26 127.2 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(8) . . ?
C8 C9 H9 119.5 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(9) . . ?
C8 C7 H7 120.6 . . ?
N1 C4 C3 110.7(5) . . ?
N1 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
C25 C4 N1 108.2(5) . . ?
C25 C4 C3 112.6(6) . . ?
C25 C4 H4 108.4 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C25 C28 H28 128.9 . . ?
C25 C28 O1 102.1(13) . . ?
O1 C28 H28 128.9 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(9) . . ?
C21 C20 H20 118.6 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(10) . . ?
C21 C22 H22 120.3 . . ?
C26 C27 H27 126.3 . . ?
O1 C27 C26 107.3(11) . . ?
O1 C27 H27 126.3 . . ?
C27 O1 C28 112.0(10) . . ?
C20 C21 C22 117.5(11) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
Cl2 C29 Cl1 111.6(11) . . ?
Cl2 C29 H29A 109.3 . . ?
Cl2 C29 H29B 109.3 . . ?
Cl1 C29 H29A 109.3 . . ?
Cl1 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?

_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.906
