# Supplementary Information (SI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_j_a
_database_code_depnum_ccdc_archive 'CCDC 2345181'
loop_
_audit_author_name
_audit_author_address
'KRISHNA KANTA DAS'
;Visva Bharati
India
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 Cl N2 O2'
_chemical_formula_sum            'C17 H13 Cl N2 O2'
_chemical_formula_weight         312.74
_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'
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'

_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                   11.441(2)
_cell_length_b                   13.070(2)
_cell_length_c                   20.184(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.086(4)
_cell_angle_gamma                90
_cell_volume                     2914.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8865.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66310
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4258
_reflns_number_total             5124
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.078
_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)+(0.0573P)²+1.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C5(H5), C31(H31), C14(H14), C20(H20), C22(H22), C12(H12),
 C3(H3), C13(H13), C29(H29), C30(H30), C4(H4), C21(H21)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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
Cl1 Cl 0.05724(6) 0.74608(6) 0.44744(4) 0.0772(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48496(7) 0.26475(6) 0.51265(4) 0.0768(2) Uani 1 1 d . . . . .
O2 O 0.37284(14) 0.55769(12) 0.27802(8) 0.0581(4) Uani 1 1 d . . . . .
O4 O 0.14697(15) 0.06434(12) 0.66803(8) 0.0603(4) Uani 1 1 d . . . . .
N1 N 0.37395(14) 0.91173(11) 0.25514(8) 0.0371(3) Uani 1 1 d . . . . .
N2 N 0.30853(13) 0.84430(11) 0.28222(7) 0.0332(3) Uani 1 1 d . . . . .
N4 N 0.22531(13) 0.34890(11) 0.67608(8) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.16651(14) 0.41682(11) 0.70691(8) 0.0410(4) Uani 1 1 d . . . . .
O1 O 0.30256(18) 0.57203(13) 0.37090(8) 0.0724(5) Uani 1 1 d . . . . .
O3 O 0.22077(18) 0.08152(14) 0.57686(9) 0.0747(5) Uani 1 1 d . . . . .
C6 C 0.32755(16) 0.76651(13) 0.18950(9) 0.0353(4) Uani 1 1 d . . . . .
C1 C 0.38548(16) 0.86388(13) 0.19810(9) 0.0356(4) Uani 1 1 d . . . . .
C7 C 0.27923(15) 0.75694(13) 0.24535(9) 0.0344(4) Uani 1 1 d . . . . .
C18 C 0.15431(16) 0.36532(13) 0.76245(9) 0.0364(4) Uani 1 1 d . . . . .
C23 C 0.20518(16) 0.26559(13) 0.76656(9) 0.0371(4) Uani 1 1 d . . . . .
C24 C 0.25004(16) 0.25812(13) 0.70924(9) 0.0368(4) Uani 1 1 d . . . . .
C25 C 0.31181(17) 0.17583(14) 0.67999(10) 0.0409(4) Uani 1 1 d . . . . .
H25 H 0.360499 0.135901 0.718451 0.049 Uiso 1 1 calc R U . . .
C8 C 0.21326(16) 0.67381(14) 0.27136(9) 0.0392(4) Uani 1 1 d . . . . .
H8 H 0.162228 0.637925 0.231625 0.047 Uiso 1 1 calc R U . . .
C2 C 0.44793(18) 0.89833(16) 0.15055(10) 0.0456(5) Uani 1 1 d . . . . .
H2 H 0.486541 0.961556 0.155619 0.055 Uiso 1 1 calc R U . . .
C16 C 0.30054(18) 0.59658(14) 0.31386(10) 0.0446(5) Uani 1 1 d . . . . .
C15 C 0.27951(16) 0.86388(14) 0.34522(9) 0.0363(4) Uani 1 1 d . . . . .
C19 C 0.09722(17) 0.39912(15) 0.81295(10) 0.0441(5) Uani 1 1 d . . . . .
H19 H 0.062603 0.463832 0.810684 0.053 Uiso 1 1 calc R U . . .
C10 C 0.19328(17) 0.80042(15) 0.36192(10) 0.0410(4) Uani 1 1 d . . . . .
C33 C 0.22175(19) 0.10302(15) 0.63450(11) 0.0463(5) Uani 1 1 d . . . . .
C32 C 0.25863(16) 0.37390(14) 0.61512(9) 0.0381(4) Uani 1 1 d . . . . .
C27 C 0.34377(17) 0.31089(15) 0.59695(10) 0.0410(4) Uani 1 1 d . . . . .
C5 C 0.32991(19) 0.70433(16) 0.13241(10) 0.0462(5) Uani 1 1 d . . . . .
H5 H 0.291357 0.641081 0.125932 0.055 Uiso 1 1 calc R U . . .
C31 C 0.20990(19) 0.45919(15) 0.57731(10) 0.0480(5) Uani 1 1 d . . . . .
H31 H 0.152133 0.499015 0.590203 0.058 Uiso 1 1 calc R U . . .
C14 C 0.33694(19) 0.94189(15) 0.38766(10) 0.0454(5) Uani 1 1 d . . . . .
H14 H 0.394491 0.982537 0.375210 0.054 Uiso 1 1 calc R U . . .
C9 C 0.13074(18) 0.71961(16) 0.31208(11) 0.0469(5) Uani 1 1 d . . . . .
H9A H 0.060310 0.749407 0.280447 0.056 Uiso 1 1 calc R U . . .
H9B H 0.102900 0.665481 0.337105 0.056 Uiso 1 1 calc R U . . .
C20 C 0.09488(19) 0.33350(17) 0.86484(11) 0.0507(5) Uani 1 1 d . . . . .
H20 H 0.057877 0.354381 0.898498 0.061 Uiso 1 1 calc R U . . .
C28 C 0.37837(19) 0.33888(17) 0.53852(10) 0.0495(5) Uani 1 1 d . . . . .
C26 C 0.39815(18) 0.22283(16) 0.64241(11) 0.0478(5) Uani 1 1 d . . . . .
H26A H 0.470192 0.246357 0.675902 0.057 Uiso 1 1 calc R U . . .
H26B H 0.422635 0.170458 0.614717 0.057 Uiso 1 1 calc R U . . .
C22 C 0.20116(19) 0.19933(16) 0.82120(10) 0.0478(5) Uani 1 1 d . . . . .
H22 H 0.234408 0.134025 0.824187 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2227(2) 0.89693(19) 0.46740(11) 0.0583(6) Uani 1 1 d . . . . .
H12 H 0.203140 0.907543 0.508808 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4495(2) 0.83562(18) 0.09707(11) 0.0539(5) Uani 1 1 d . . . . .
H3 H 0.491297 0.856553 0.065601 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3071(2) 0.95834(17) 0.44908(11) 0.0553(6) Uani 1 1 d . . . . .
H13 H 0.344147 1.010955 0.478025 0.066 Uiso 1 1 calc R U . . .
C11 C 0.16746(19) 0.81981(17) 0.42400(11) 0.0504(5) Uani 1 1 d . . . . .
C29 C 0.3331(2) 0.42426(19) 0.50053(11) 0.0591(6) Uani 1 1 d . . . . .
H29 H 0.359348 0.441358 0.462040 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2489(2) 0.48404(18) 0.51989(11) 0.0585(6) Uani 1 1 d . . . . .
H30 H 0.217866 0.541619 0.494240 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3902(2) 0.73994(17) 0.08743(11) 0.0544(5) Uani 1 1 d . . . . .
H4 H 0.392504 0.700462 0.049457 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1467(2) 0.23452(18) 0.86953(11) 0.0553(5) Uani 1 1 d . . . . .
H21 H 0.143674 0.192594 0.906270 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4546(2) 0.47799(18) 0.31137(16) 0.0739(7) Uani 1 1 d . . . . .
H17A H 0.504359 0.503102 0.354145 0.111 Uiso 1 1 calc R U . . .
H17B H 0.504954 0.457726 0.282337 0.111 Uiso 1 1 calc R U . . .
H17C H 0.408746 0.420162 0.319798 0.111 Uiso 1 1 calc R U . . .
C34 C 0.0665(2) -0.0161(2) 0.63373(17) 0.0805(8) Uani 1 1 d . . . . .
H34A H 0.023514 0.006598 0.588751 0.121 Uiso 1 1 calc R U . . .
H34B H 0.009762 -0.032201 0.659828 0.121 Uiso 1 1 calc R U . . .
H34C H 0.112970 -0.075918 0.629883 0.121 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 C11 1.747(2) . ?
Cl2 C28 1.741(2) . ?
O2 C16 1.333(3) . ?
O2 C17 1.444(3) . ?
O4 C33 1.322(3) . ?
O4 C34 1.449(3) . ?
N1 N2 1.360(2) . ?
N1 C1 1.347(2) . ?
N2 C7 1.356(2) . ?
N2 C15 1.419(2) . ?
N4 N3 1.359(2) . ?
N4 C24 1.355(2) . ?
N4 C32 1.418(2) . ?
N3 C18 1.346(2) . ?
O1 C16 1.190(2) . ?
O3 C33 1.194(3) . ?
C6 C1 1.424(2) . ?
C6 C7 1.384(3) . ?
C6 C5 1.416(3) . ?
C1 C2 1.411(3) . ?
C7 C8 1.494(2) . ?
C18 C23 1.421(3) . ?
C18 C19 1.417(3) . ?
C23 C24 1.386(3) . ?
C23 C22 1.412(3) . ?
C24 C25 1.491(3) . ?
C25 H25 0.9800 . ?
C25 C33 1.522(3) . ?
C25 C26 1.523(3) . ?
C8 H8 0.9800 . ?
C8 C16 1.519(3) . ?
C8 C9 1.526(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(3) . ?
C15 C10 1.396(3) . ?
C15 C14 1.383(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(3) . ?
C10 C9 1.505(3) . ?
C10 C11 1.384(3) . ?
C32 C27 1.395(3) . ?
C32 C31 1.384(3) . ?
C27 C28 1.387(3) . ?
C27 C26 1.502(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.357(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.416(3) . ?
C28 C29 1.377(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.366(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C12 C11 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(3) . ?
C13 H13 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C16 O2 C17 116.10(19) . . ?
C33 O4 C34 116.63(19) . . ?
C1 N1 N2 103.26(14) . . ?
N1 N2 C15 121.68(14) . . ?
C7 N2 N1 114.10(14) . . ?
C7 N2 C15 124.16(15) . . ?
N3 N4 C32 121.60(14) . . ?
C24 N4 N3 114.23(15) . . ?
C24 N4 C32 124.16(15) . . ?
C18 N3 N4 103.05(14) . . ?
C7 C6 C1 104.67(15) . . ?
C7 C6 C5 134.99(18) . . ?
C5 C6 C1 120.33(17) . . ?
N1 C1 C6 111.91(15) . . ?
N1 C1 C2 127.80(17) . . ?
C2 C1 C6 120.28(17) . . ?
N2 C7 C6 106.06(15) . . ?
N2 C7 C8 119.65(16) . . ?
C6 C7 C8 134.20(16) . . ?
N3 C18 C23 112.19(16) . . ?
N3 C18 C19 127.64(17) . . ?
C19 C18 C23 120.16(17) . . ?
C24 C23 C18 104.53(16) . . ?
C24 C23 C22 134.67(18) . . ?
C22 C23 C18 120.79(18) . . ?
N4 C24 C23 106.00(15) . . ?
N4 C24 C25 119.70(16) . . ?
C23 C24 C25 134.29(17) . . ?
C24 C25 H25 107.5 . . ?
C24 C25 C33 111.94(16) . . ?
C24 C25 C26 110.01(16) . . ?
C33 C25 H25 107.5 . . ?
C33 C25 C26 112.13(17) . . ?
C26 C25 H25 107.5 . . ?
C7 C8 H8 108.0 . . ?
C7 C8 C16 111.33(15) . . ?
C7 C8 C9 110.12(15) . . ?
C16 C8 H8 108.0 . . ?
C16 C8 C9 111.38(16) . . ?
C9 C8 H8 108.0 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.48(19) . . ?
C3 C2 H2 121.3 . . ?
O2 C16 C8 110.88(16) . . ?
O1 C16 O2 124.3(2) . . ?
O1 C16 C8 124.8(2) . . ?
C10 C15 N2 117.02(16) . . ?
C14 C15 N2 120.25(17) . . ?
C14 C15 C10 122.72(17) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.57(18) . . ?
C20 C19 H19 121.2 . . ?
C15 C10 C9 119.91(17) . . ?
C11 C10 C15 116.15(19) . . ?
C11 C10 C9 123.89(18) . . ?
O4 C33 C25 110.92(17) . . ?
O3 C33 O4 124.4(2) . . ?
O3 C33 C25 124.6(2) . . ?
C27 C32 N4 117.12(16) . . ?
C31 C32 N4 120.23(17) . . ?
C31 C32 C27 122.63(18) . . ?
C32 C27 C26 119.87(17) . . ?
C28 C27 C32 116.16(18) . . ?
C28 C27 C26 123.84(18) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 117.91(19) . . ?
C4 C5 H5 121.0 . . ?
C32 C31 H31 120.7 . . ?
C32 C31 C30 118.6(2) . . ?
C30 C31 H31 120.7 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.7(2) . . ?
C13 C14 H14 120.6 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 C8 112.47(15) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(2) . . ?
C21 C20 H20 118.8 . . ?
C27 C28 Cl2 119.05(16) . . ?
C29 C28 Cl2 118.39(17) . . ?
C29 C28 C27 122.6(2) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 C25 113.21(16) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C23 C22 H22 121.2 . . ?
C21 C22 C23 117.7(2) . . ?
C21 C22 H22 121.2 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.56(19) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.56(19) . . ?
C4 C3 H3 118.7 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C10 C11 Cl1 118.90(18) . . ?
C12 C11 Cl1 118.40(16) . . ?
C12 C11 C10 122.7(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C5 C4 C3 121.41(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Cl2 C28 C29 C30 -179.99(19) . . . . ?
N1 N2 C7 C6 -0.4(2) . . . . ?
N1 N2 C7 C8 176.66(15) . . . . ?
N1 N2 C15 C10 167.95(15) . . . . ?
N1 N2 C15 C14 -13.0(2) . . . . ?
N1 C1 C2 C3 178.64(19) . . . . ?
N2 N1 C1 C6 -0.11(19) . . . . ?
N2 N1 C1 C2 -178.53(18) . . . . ?
N2 C7 C8 C16 -92.7(2) . . . . ?
N2 C7 C8 C9 31.4(2) . . . . ?
N2 C15 C10 C9 -3.4(3) . . . . ?
N2 C15 C10 C11 179.12(16) . . . . ?
N2 C15 C14 C13 -179.47(17) . . . . ?
N4 N3 C18 C23 0.02(19) . . . . ?
N4 N3 C18 C19 -178.86(17) . . . . ?
N4 C24 C25 C33 -93.0(2) . . . . ?
N4 C24 C25 C26 32.3(2) . . . . ?
N4 C32 C27 C28 -177.72(17) . . . . ?
N4 C32 C27 C26 -1.6(3) . . . . ?
N4 C32 C31 C30 176.92(19) . . . . ?
N3 N4 C24 C23 -0.3(2) . . . . ?
N3 N4 C24 C25 178.60(16) . . . . ?
N3 N4 C32 C27 164.30(16) . . . . ?
N3 N4 C32 C31 -14.0(3) . . . . ?
N3 C18 C23 C24 -0.2(2) . . . . ?
N3 C18 C23 C22 -179.82(17) . . . . ?
N3 C18 C19 C20 179.62(19) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C7 C8 C16 83.4(2) . . . . ?
C6 C7 C8 C9 -152.6(2) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C1 N1 N2 C7 0.31(19) . . . . ?
C1 N1 N2 C15 177.67(15) . . . . ?
C1 C6 C7 N2 0.28(19) . . . . ?
C1 C6 C7 C8 -176.14(18) . . . . ?
C1 C6 C5 C4 1.0(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C7 N2 C15 C10 -15.0(2) . . . . ?
C7 N2 C15 C14 164.07(17) . . . . ?
C7 C6 C1 N1 -0.1(2) . . . . ?
C7 C6 C1 C2 178.44(17) . . . . ?
C7 C6 C5 C4 -178.7(2) . . . . ?
C7 C8 C16 O2 -56.2(2) . . . . ?
C7 C8 C16 O1 125.5(2) . . . . ?
C7 C8 C9 C10 -46.0(2) . . . . ?
C18 C23 C24 N4 0.24(19) . . . . ?
C18 C23 C24 C25 -178.4(2) . . . . ?
C18 C23 C22 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
C23 C24 C25 C33 85.4(3) . . . . ?
C23 C24 C25 C26 -149.2(2) . . . . ?
C23 C22 C21 C20 0.7(3) . . . . ?
C24 N4 N3 C18 0.1(2) . . . . ?
C24 N4 C32 C27 -14.5(3) . . . . ?
C24 N4 C32 C31 167.23(18) . . . . ?
C24 C23 C22 C21 -179.4(2) . . . . ?
C24 C25 C33 O4 -55.0(2) . . . . ?
C24 C25 C33 O3 126.9(2) . . . . ?
C24 C25 C26 C27 -45.1(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C16 C8 C9 C10 78.0(2) . . . . ?
C15 N2 C7 C6 -177.67(15) . . . . ?
C15 N2 C7 C8 -0.6(2) . . . . ?
C15 C10 C9 C8 34.2(2) . . . . ?
C15 C10 C11 Cl1 178.15(14) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C15 C14 C13 C12 0.7(3) . . . . ?
C19 C18 C23 C24 178.81(16) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C10 C15 C14 C13 -0.5(3) . . . . ?
C33 C25 C26 C27 80.2(2) . . . . ?
C32 N4 N3 C18 -178.78(15) . . . . ?
C32 N4 C24 C23 178.64(16) . . . . ?
C32 N4 C24 C25 -2.5(3) . . . . ?
C32 C27 C28 Cl2 179.60(15) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
C32 C27 C26 C25 31.9(3) . . . . ?
C32 C31 C30 C29 0.8(3) . . . . ?
C27 C32 C31 C30 -1.2(3) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C5 C6 C1 N1 -179.89(17) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C5 C6 C7 N2 -180.0(2) . . . . ?
C5 C6 C7 C8 3.6(4) . . . . ?
C31 C32 C27 C28 0.5(3) . . . . ?
C31 C32 C27 C26 176.62(19) . . . . ?
C14 C15 C10 C9 177.61(18) . . . . ?
C14 C15 C10 C11 0.1(3) . . . . ?
C9 C8 C16 O2 -179.47(15) . . . . ?
C9 C8 C16 O1 2.2(3) . . . . ?
C9 C10 C11 Cl1 0.8(3) . . . . ?
C9 C10 C11 C12 -177.3(2) . . . . ?
C28 C27 C26 C25 -152.33(19) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C26 C25 C33 O4 -179.20(16) . . . . ?
C26 C25 C33 O3 2.7(3) . . . . ?
C26 C27 C28 Cl2 3.6(3) . . . . ?
C26 C27 C28 C29 -175.3(2) . . . . ?
C22 C23 C24 N4 179.8(2) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C13 C12 C11 Cl1 -177.92(17) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C11 C10 C9 C8 -148.54(19) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C17 O2 C16 O1 2.4(3) . . . . ?
C17 O2 C16 C8 -175.92(17) . . . . ?
C34 O4 C33 O3 5.8(3) . . . . ?
C34 O4 C33 C25 -172.36(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
