# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_17110904
_database_code_depnum_ccdc_archive 'CCDC 2344999'
_audit_update_record             
;
2024-03-31 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 N2 O2, C H2 Cl2'
_chemical_formula_sum            'C37 H24 Cl2 N2 O2'
_chemical_formula_weight         599.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     mp
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.24880(10)
_cell_length_b                   13.19660(10)
_cell_length_c                   16.31220(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.1790(10)
_cell_angle_gamma                90
_cell_volume                     2847.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12329
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9470
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.156
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -13.00   1.00    2.00    --  -41.64 -77.00 -60.00   25
  2  ω    -55.00  33.00   1.00    2.00    --  -41.64  37.00  90.00   88
  3  ω     23.00  84.00   1.00    2.00    --   41.64-125.00 150.00   61
  4  ω     61.00 108.00   1.00    4.00    --  107.79 -94.00 120.00   47
  5  ω     40.00 133.00   1.00    4.00    --  107.79 -45.00  60.00   93
  6  ω     84.00 122.00   1.00    4.00    --  107.79-125.00 -60.00   38
  7  ω     37.00 100.00   1.00    4.00    --  107.79 -61.00-150.00   63
  8  ω     83.00 173.00   1.00    4.00    --  107.79  30.00-150.00   90
  9  ω    130.00 174.00   1.00    4.00    --  107.79 125.00 -30.00   44
 10  ω    142.00 171.00   1.00    4.00    --  107.79 125.00  90.00   29
 11  ω    123.00 174.00   1.00    4.00    --  107.79  61.00 150.00   51
 12  ω    121.00 177.00   1.00    4.00    --  107.79 125.00 120.00   56
 13  ω    107.00 132.00   1.00    4.00    --  107.79 125.00   0.00   25
 14  ω     94.00 128.00   1.00    4.00    --  107.79 125.00  90.00   34
 15  ω     91.00 118.00   1.00    4.00    --  107.79  61.00 150.00   27
 16  ω     90.00 176.00   1.00    4.00    --  107.79  45.00   0.00   86
 17  ω     96.00 159.00   1.00    4.00    --  107.79 125.00-150.00   63
 18  ω     29.00  96.00   1.00    2.00    --   41.64-125.00 -60.00   67
 19  ω     39.00 116.00   1.00    4.00    --  107.79-125.00  90.00   77
 20  ω   -118.00 -77.00   1.00    2.00    --  -41.64 -77.00 -60.00   41
 21  ω   -125.00  13.00   1.00    2.00    --  -41.64   0.00  60.00  138
;
_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      -0.0778908000
_diffrn_orient_matrix_UB_12      0.0584233000
_diffrn_orient_matrix_UB_13      0.0484159000
_diffrn_orient_matrix_UB_21      0.0257071000
_diffrn_orient_matrix_UB_22      0.0980106000
_diffrn_orient_matrix_UB_23      -0.0457023000
_diffrn_orient_matrix_UB_31      -0.0826590000
_diffrn_orient_matrix_UB_32      -0.0246364000
_diffrn_orient_matrix_UB_33      -0.0672043000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5331
_reflns_number_total             5703
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.056
_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)+(0.1357P)²+5.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H37a(0.75) H37b(0.75) H37c(0.25) H37d(0.25) Cl2(0.75) Cl3(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C37(H37c,H37d)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C26(H26), C34(H34), C9(H9), C19(H19), C5(H5), C21(H21),
 C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27), C7(H7), C29(H29),
 C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.45241(15) 0.78883(16) 0.36625(11) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.23109(14) 0.80239(18) 0.56839(12) 0.0313(5) Uani 1 1 d . . . . .
N1 N 0.34421(16) 0.79014(16) 0.46918(13) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.73946(16) 0.87110(18) 0.97976(13) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.57245(18) 0.91754(18) 0.63048(15) 0.0178(5) Uani 1 1 d . . . . .
C4 C 0.39827(18) 0.85717(19) 0.60434(15) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.43765(19) 0.81179(19) 0.43664(15) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.49465(18) 0.87913(18) 0.57531(15) 0.0170(5) Uani 1 1 d . . . . .
C10 C 0.51440(18) 0.86077(18) 0.49249(15) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.66875(18) 0.86354(19) 1.03945(15) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.65161(18) 0.90095(19) 0.84674(15) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.615596 0.841182 0.852831 0.024 Uiso 1 1 calc R U . . .
C16 C 0.26945(19) 0.7384(2) 0.41635(14) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.66823(19) 0.9369(2) 0.59872(16) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.720990 0.960017 0.633807 0.026 Uiso 1 1 calc R U . . .
C20 C 0.63244(19) 0.9613(2) 0.77735(15) 0.0198(5) Uani 1 1 d . . . . .
C22 C 0.71580(19) 0.82310(19) 1.11205(15) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.31731(19) 0.8158(2) 0.54849(15) 0.0209(5) Uani 1 1 d . . . . .
C26 C 0.56697(19) 0.89160(19) 1.03497(16) 0.0208(5) Uani 1 1 d . . . . .
H26 H 0.536175 0.917347 0.986758 0.025 Uiso 1 1 calc R U . . .
C28 C 0.72459(19) 0.9301(2) 0.90685(15) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.55207(19) 0.92941(19) 0.71521(15) 0.0197(5) Uani 1 1 d . . . . .
C32 C 0.8205(2) 0.8054(2) 1.09494(16) 0.0219(5) Uani 1 1 d . . . . .
C34 C 0.38013(19) 0.8715(2) 0.68600(16) 0.0225(5) Uani 1 1 d . . . . .
H34 H 0.316459 0.857918 0.704666 0.027 Uiso 1 1 calc R U . . .
C36 C 0.83248(19) 0.8375(2) 1.01374(16) 0.0229(5) Uani 1 1 d . . . . .
C9 C 0.6869(2) 1.0510(2) 0.76932(16) 0.0228(5) Uani 1 1 d . . . . .
H9 H 0.673786 1.092435 0.723843 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6596(2) 0.8119(2) 1.18125(16) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.689496 0.785107 1.229421 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4573(2) 0.9063(2) 0.74067(15) 0.0226(5) Uani 1 1 d . . . . .
H5 H 0.444335 0.914140 0.795772 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6074(2) 0.8834(2) 0.46318(16) 0.0225(5) Uani 1 1 d . . . . .
H21 H 0.619127 0.873132 0.408108 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1948(2) 0.7935(2) 0.37481(16) 0.0230(5) Uani 1 1 d . . . . .
H11 H 0.192411 0.863571 0.380396 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5137(2) 0.8797(2) 1.10480(17) 0.0237(5) Uani 1 1 d . . . . .
H23 H 0.445790 0.897946 1.103207 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6844(2) 0.9221(2) 0.51710(17) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.747011 0.937779 0.497325 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7803(2) 1.0185(2) 0.89755(16) 0.0254(6) Uani 1 1 d . . . . .
H25 H 0.830216 1.036959 0.937047 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2738(2) 0.6340(2) 0.40910(17) 0.0260(6) Uani 1 1 d . . . . .
H13 H 0.324500 0.597450 0.437566 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5588(2) 0.8411(2) 1.17777(17) 0.0253(6) Uani 1 1 d . . . . .
H27 H 0.521223 0.835028 1.224015 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7606(2) 1.0786(2) 0.82890(17) 0.0258(6) Uani 1 1 d . . . . .
H7 H 0.797131 1.138047 0.822697 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1225(2) 0.7432(2) 0.32417(17) 0.0276(6) Uani 1 1 d . . . . .
H29 H 0.071905 0.779802 0.295679 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9037(2) 0.7659(2) 1.14074(17) 0.0268(6) Uani 1 1 d . . . . .
H15 H 0.897119 0.743651 1.194276 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1264(2) 0.6389(2) 0.31643(17) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.078360 0.605383 0.282668 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9253(2) 0.8325(2) 0.97777(17) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.932315 0.854382 0.924189 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9961(2) 0.7604(2) 1.10513(18) 0.0310(6) Uani 1 1 d . . . . .
H33 H 1.051919 0.734153 1.135091 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0065(2) 0.7939(3) 1.02468(19) 0.0316(6) Uani 1 1 d . . . . .
H17 H 1.069445 0.790088 1.002240 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2017(2) 0.5844(2) 0.35895(19) 0.0315(6) Uani 1 1 d . . . . .
H35 H 0.203932 0.514244 0.353847 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.83835(12) 0.58518(14) 0.83098(9) 0.0879(5) Uani 1 1 d . . . . .
C37 C 0.9350(5) 0.5325(5) 0.8960(3) 0.090(2) Uani 1 1 d . . . . .
H37A H 0.953996 0.582596 0.937509 0.108 Uiso 0.75 1 calc R U P A 1
H37B H 0.906495 0.475283 0.924090 0.108 Uiso 0.75 1 calc R U P A 1
H37C H 0.946927 0.466863 0.871528 0.108 Uiso 0.25 1 calc R U P B 2
H37D H 0.993769 0.572966 0.884920 0.108 Uiso 0.25 1 calc R U P B 2
Cl2 Cl 1.03422(11) 0.49526(12) 0.85726(14) 0.0782(6) Uani 0.75 1 d . . P C 1
Cl3 Cl 0.9463(7) 0.5142(8) 0.9781(6) 0.131(3) Uani 0.25 1 d . . P C 2


_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
O1 C6 1.214(3) . ?
O2 C24 1.218(3) . ?
N1 C6 1.403(3) . ?
N1 C16 1.448(3) . ?
N1 C24 1.402(3) . ?
N2 C12 1.392(3) . ?
N2 C28 1.426(3) . ?
N2 C36 1.396(3) . ?
C1 C8 1.424(3) . ?
C1 C18 1.420(4) . ?
C1 C30 1.431(3) . ?
C4 C8 1.416(3) . ?
C4 C24 1.473(3) . ?
C4 C34 1.380(3) . ?
C6 C10 1.476(3) . ?
C8 C10 1.411(3) . ?
C10 C21 1.379(4) . ?
C12 C22 1.412(3) . ?
C12 C26 1.396(4) . ?
C14 H14 0.9300 . ?
C14 C20 1.396(4) . ?
C14 C28 1.392(3) . ?
C16 C11 1.375(4) . ?
C16 C13 1.385(4) . ?
C18 H18 0.9300 . ?
C18 C3 1.374(4) . ?
C20 C30 1.489(3) . ?
C20 C9 1.397(4) . ?
C22 C32 1.449(4) . ?
C22 C19 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C23 1.382(4) . ?
C28 C25 1.393(4) . ?
C30 C5 1.379(4) . ?
C32 C36 1.408(4) . ?
C32 C15 1.398(4) . ?
C34 H34 0.9300 . ?
C34 C5 1.396(4) . ?
C36 C2 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C7 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C27 1.389(4) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C3 1.405(4) . ?
C11 H11 0.9300 . ?
C11 C29 1.397(4) . ?
C23 H23 0.9300 . ?
C23 C27 1.398(4) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C25 C7 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C35 1.387(4) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C31 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C33 1.387(4) . ?
C31 H31 0.9300 . ?
C31 C35 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C17 1.383(4) . ?
C33 H33 0.9300 . ?
C33 C17 1.399(4) . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
Cl1 C37 1.760(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 Cl2 1.569(7) . ?
C37 Cl3 1.361(11) . ?
Cl3 Cl3 1.600(19) 3_767 ?

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 N1 C16 117.4(2) . . ?
C24 N1 C6 125.1(2) . . ?
C24 N1 C16 117.6(2) . . ?
C12 N2 C28 123.7(2) . . ?
C12 N2 C36 108.3(2) . . ?
C36 N2 C28 125.7(2) . . ?
C8 C1 C30 118.7(2) . . ?
C18 C1 C8 117.6(2) . . ?
C18 C1 C30 123.6(2) . . ?
C8 C4 C24 120.5(2) . . ?
C34 C4 C8 120.2(2) . . ?
C34 C4 C24 119.2(2) . . ?
O1 C6 N1 119.9(2) . . ?
O1 C6 C10 123.5(2) . . ?
N1 C6 C10 116.6(2) . . ?
C4 C8 C1 119.7(2) . . ?
C10 C8 C1 120.0(2) . . ?
C10 C8 C4 120.2(2) . . ?
C8 C10 C6 120.5(2) . . ?
C21 C10 C6 118.6(2) . . ?
C21 C10 C8 120.8(2) . . ?
N2 C12 C22 109.3(2) . . ?
N2 C12 C26 129.0(2) . . ?
C26 C12 C22 121.6(2) . . ?
C20 C14 H14 119.9 . . ?
C28 C14 H14 119.9 . . ?
C28 C14 C20 120.1(2) . . ?
C11 C16 N1 119.6(2) . . ?
C11 C16 C13 121.1(2) . . ?
C13 C16 N1 119.3(2) . . ?
C1 C18 H18 119.4 . . ?
C3 C18 C1 121.2(2) . . ?
C3 C18 H18 119.4 . . ?
C14 C20 C30 118.8(2) . . ?
C14 C20 C9 119.2(2) . . ?
C9 C20 C30 122.0(2) . . ?
C12 C22 C32 106.4(2) . . ?
C19 C22 C12 119.2(2) . . ?
C19 C22 C32 134.3(2) . . ?
O2 C24 N1 120.1(2) . . ?
O2 C24 C4 123.4(2) . . ?
N1 C24 C4 116.5(2) . . ?
C12 C26 H26 121.2 . . ?
C23 C26 C12 117.6(2) . . ?
C23 C26 H26 121.2 . . ?
C14 C28 N2 119.7(2) . . ?
C14 C28 C25 120.4(2) . . ?
C25 C28 N2 119.9(2) . . ?
C1 C30 C20 121.5(2) . . ?
C5 C30 C1 119.4(2) . . ?
C5 C30 C20 119.1(2) . . ?
C36 C32 C22 107.0(2) . . ?
C15 C32 C22 133.8(2) . . ?
C15 C32 C36 119.2(2) . . ?
C4 C34 H34 120.0 . . ?
C4 C34 C5 120.1(2) . . ?
C5 C34 H34 120.0 . . ?
N2 C36 C32 109.0(2) . . ?
C2 C36 N2 128.9(2) . . ?
C2 C36 C32 122.1(2) . . ?
C20 C9 H9 119.9 . . ?
C7 C9 C20 120.3(2) . . ?
C7 C9 H9 119.9 . . ?
C22 C19 H19 120.2 . . ?
C27 C19 C22 119.6(2) . . ?
C27 C19 H19 120.2 . . ?
C30 C5 C34 121.8(2) . . ?
C30 C5 H5 119.1 . . ?
C34 C5 H5 119.1 . . ?
C10 C21 H21 120.2 . . ?
C10 C21 C3 119.6(2) . . ?
C3 C21 H21 120.2 . . ?
C16 C11 H11 120.3 . . ?
C16 C11 C29 119.4(2) . . ?
C29 C11 H11 120.3 . . ?
C26 C23 H23 119.0 . . ?
C26 C23 C27 122.0(2) . . ?
C27 C23 H23 119.0 . . ?
C18 C3 C21 120.8(2) . . ?
C18 C3 H3 119.6 . . ?
C21 C3 H3 119.6 . . ?
C28 C25 H25 120.3 . . ?
C7 C25 C28 119.4(2) . . ?
C7 C25 H25 120.3 . . ?
C16 C13 H13 120.3 . . ?
C16 C13 C35 119.3(3) . . ?
C35 C13 H13 120.3 . . ?
C19 C27 C23 120.1(2) . . ?
C19 C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
C9 C7 H7 119.7 . . ?
C25 C7 C9 120.6(2) . . ?
C25 C7 H7 119.7 . . ?
C11 C29 H29 120.0 . . ?
C31 C29 C11 120.0(3) . . ?
C31 C29 H29 120.0 . . ?
C32 C15 H15 120.5 . . ?
C33 C15 C32 119.0(3) . . ?
C33 C15 H15 120.5 . . ?
C29 C31 H31 120.0 . . ?
C29 C31 C35 120.0(3) . . ?
C35 C31 H31 120.0 . . ?
C36 C2 H2 121.2 . . ?
C17 C2 C36 117.5(3) . . ?
C17 C2 H2 121.2 . . ?
C15 C33 H33 119.6 . . ?
C15 C33 C17 120.8(3) . . ?
C17 C33 H33 119.6 . . ?
C2 C17 C33 121.4(3) . . ?
C2 C17 H17 119.3 . . ?
C33 C17 H17 119.3 . . ?
C13 C35 H35 119.9 . . ?
C31 C35 C13 120.3(3) . . ?
C31 C35 H35 119.9 . . ?
Cl1 C37 H37A 107.7 . . ?
Cl1 C37 H37B 107.7 . . ?
Cl1 C37 H37C 103.6 . . ?
Cl1 C37 H37D 103.6 . . ?
H37A C37 H37B 107.1 . . ?
H37C C37 H37D 105.3 . . ?
Cl2 C37 Cl1 118.6(4) . . ?
Cl2 C37 H37A 107.7 . . ?
Cl2 C37 H37B 107.7 . . ?
Cl3 C37 Cl1 134.4(7) . . ?
Cl3 C37 H37C 103.6 . . ?
Cl3 C37 H37D 103.6 . . ?
C37 Cl3 Cl3 121.9(10) . 3_767 ?

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
O1 C6 C10 C8 -175.6(2) . . . . ?
O1 C6 C10 C21 1.1(4) . . . . ?
N1 C6 C10 C8 3.2(3) . . . . ?
N1 C6 C10 C21 179.9(2) . . . . ?
N1 C16 C11 C29 -179.7(2) . . . . ?
N1 C16 C13 C35 179.5(2) . . . . ?
N2 C12 C22 C32 0.0(3) . . . . ?
N2 C12 C22 C19 177.9(2) . . . . ?
N2 C12 C26 C23 -177.5(3) . . . . ?
N2 C28 C25 C7 -175.9(2) . . . . ?
N2 C36 C2 C17 -178.7(3) . . . . ?
C1 C8 C10 C6 174.1(2) . . . . ?
C1 C8 C10 C21 -2.6(4) . . . . ?
C1 C18 C3 C21 -2.5(4) . . . . ?
C1 C30 C5 C34 0.0(4) . . . . ?
C4 C8 C10 C6 -4.4(4) . . . . ?
C4 C8 C10 C21 178.9(2) . . . . ?
C4 C34 C5 C30 1.4(4) . . . . ?
C6 N1 C16 C11 -97.8(3) . . . . ?
C6 N1 C16 C13 82.8(3) . . . . ?
C6 N1 C24 O2 173.0(2) . . . . ?
C6 N1 C24 C4 -7.9(4) . . . . ?
C6 C10 C21 C3 -174.6(2) . . . . ?
C8 C1 C18 C3 2.0(4) . . . . ?
C8 C1 C30 C20 175.0(2) . . . . ?
C8 C1 C30 C5 -1.9(4) . . . . ?
C8 C4 C24 O2 -174.5(3) . . . . ?
C8 C4 C24 N1 6.4(4) . . . . ?
C8 C4 C34 C5 -0.9(4) . . . . ?
C8 C10 C21 C3 2.1(4) . . . . ?
C10 C21 C3 C18 0.4(4) . . . . ?
C12 N2 C28 C14 -68.1(3) . . . . ?
C12 N2 C28 C25 109.5(3) . . . . ?
C12 N2 C36 C32 1.7(3) . . . . ?
C12 N2 C36 C2 -179.0(3) . . . . ?
C12 C22 C32 C36 1.1(3) . . . . ?
C12 C22 C32 C15 -179.0(3) . . . . ?
C12 C22 C19 C27 -0.3(4) . . . . ?
C12 C26 C23 C27 0.0(4) . . . . ?
C14 C20 C30 C1 -125.5(3) . . . . ?
C14 C20 C30 C5 51.5(3) . . . . ?
C14 C20 C9 C7 1.3(4) . . . . ?
C14 C28 C25 C7 1.7(4) . . . . ?
C16 N1 C6 O1 1.3(4) . . . . ?
C16 N1 C6 C10 -177.6(2) . . . . ?
C16 N1 C24 O2 -6.3(4) . . . . ?
C16 N1 C24 C4 172.9(2) . . . . ?
C16 C11 C29 C31 0.2(4) . . . . ?
C16 C13 C35 C31 0.2(4) . . . . ?
C18 C1 C8 C4 179.0(2) . . . . ?
C18 C1 C8 C10 0.6(3) . . . . ?
C18 C1 C30 C20 -1.4(4) . . . . ?
C18 C1 C30 C5 -178.4(2) . . . . ?
C20 C14 C28 N2 176.3(2) . . . . ?
C20 C14 C28 C25 -1.2(4) . . . . ?
C20 C30 C5 C34 -177.0(2) . . . . ?
C20 C9 C7 C25 -0.8(4) . . . . ?
C22 C12 C26 C23 0.9(4) . . . . ?
C22 C32 C36 N2 -1.7(3) . . . . ?
C22 C32 C36 C2 179.0(3) . . . . ?
C22 C32 C15 C33 -179.2(3) . . . . ?
C22 C19 C27 C23 1.2(4) . . . . ?
C24 N1 C6 O1 -177.9(2) . . . . ?
C24 N1 C6 C10 3.2(4) . . . . ?
C24 N1 C16 C11 81.5(3) . . . . ?
C24 N1 C16 C13 -97.9(3) . . . . ?
C24 C4 C8 C1 -179.0(2) . . . . ?
C24 C4 C8 C10 -0.5(4) . . . . ?
C24 C4 C34 C5 177.1(2) . . . . ?
C26 C12 C22 C32 -178.7(2) . . . . ?
C26 C12 C22 C19 -0.7(4) . . . . ?
C26 C23 C27 C19 -1.0(4) . . . . ?
C28 N2 C12 C22 -164.5(2) . . . . ?
C28 N2 C12 C26 14.0(4) . . . . ?
C28 N2 C36 C32 164.8(2) . . . . ?
C28 N2 C36 C2 -16.0(5) . . . . ?
C28 C14 C20 C30 -178.4(2) . . . . ?
C28 C14 C20 C9 -0.2(4) . . . . ?
C28 C25 C7 C9 -0.6(4) . . . . ?
C30 C1 C8 C4 2.4(3) . . . . ?
C30 C1 C8 C10 -176.1(2) . . . . ?
C30 C1 C18 C3 178.5(2) . . . . ?
C30 C20 C9 C7 179.4(2) . . . . ?
C32 C22 C19 C27 176.9(3) . . . . ?
C32 C36 C2 C17 0.4(4) . . . . ?
C32 C15 C33 C17 0.1(5) . . . . ?
C34 C4 C8 C1 -1.0(4) . . . . ?
C34 C4 C8 C10 177.5(2) . . . . ?
C34 C4 C24 O2 7.5(4) . . . . ?
C34 C4 C24 N1 -171.6(2) . . . . ?
C36 N2 C12 C22 -1.0(3) . . . . ?
C36 N2 C12 C26 177.4(3) . . . . ?
C36 N2 C28 C14 131.4(3) . . . . ?
C36 N2 C28 C25 -51.1(4) . . . . ?
C36 C32 C15 C33 0.7(4) . . . . ?
C36 C2 C17 C33 0.4(5) . . . . ?
C9 C20 C30 C1 56.4(3) . . . . ?
C9 C20 C30 C5 -126.7(3) . . . . ?
C19 C22 C32 C36 -176.4(3) . . . . ?
C19 C22 C32 C15 3.5(5) . . . . ?
C11 C16 C13 C35 0.2(4) . . . . ?
C11 C29 C31 C35 0.1(4) . . . . ?
C13 C16 C11 C29 -0.4(4) . . . . ?
C29 C31 C35 C13 -0.3(5) . . . . ?
C15 C32 C36 N2 178.4(2) . . . . ?
C15 C32 C36 C2 -0.9(4) . . . . ?
C15 C33 C17 C2 -0.6(5) . . . . ?
Cl1 C37 Cl3 Cl3 -166.9(9) . . . 3_767 ?

_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.666
