# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_KB1718_0m
_database_code_depnum_ccdc_archive 'CCDC 2420260'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H21 Cl N2 O'
_chemical_formula_sum            'C29 H21 Cl N2 O'
_chemical_formula_weight         448.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8411(19)
_cell_length_b                   10.4582(19)
_cell_length_c                   10.930(2)
_cell_angle_alpha                93.183(6)
_cell_angle_beta                 93.558(7)
_cell_angle_gamma                90.622(7)
_cell_volume                     1120.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4915
_cell_measurement_theta_min      2.625
_cell_measurement_theta_max      25.3035

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22507
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5553
_reflns_number_gt                3154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.0456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5553
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6393(2) 1.0278(2) 0.89505(18) 0.0587(5) Uani 1 1 d . . . . .
H1 H 0.625169 0.993104 0.969802 0.070 Uiso 1 1 calc R U . . .
C2 C 0.6298(2) 1.1586(2) 0.8822(2) 0.0671(6) Uani 1 1 d . . . . .
H2A H 0.608303 1.211965 0.948868 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6516(2) 1.21007(19) 0.7726(2) 0.0656(6) Uani 1 1 d . . . . .
H3 H 0.643632 1.297969 0.765891 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6854(2) 1.13347(16) 0.67100(18) 0.0539(5) Uani 1 1 d . . . . .
H4 H 0.702016 1.169049 0.597172 0.065 Uiso 1 1 calc R U . . .
C5 C 0.69343(18) 1.00300(16) 0.68331(15) 0.0447(4) Uani 1 1 d . . . . .
C6 C 0.66999(18) 0.95075(16) 0.79505(16) 0.0463(4) Uani 1 1 d . . . . .
C7 C 0.68887(18) 0.80556(16) 0.78431(15) 0.0443(4) Uani 1 1 d . . . . .
C8 C 0.72154(18) 0.78500(15) 0.64906(15) 0.0432(4) Uani 1 1 d . . . . .
C9 C 0.72683(18) 0.89750(15) 0.59477(15) 0.0430(4) Uani 1 1 d . . . . .
C10 C 0.76391(18) 0.91457(14) 0.46714(15) 0.0404(4) Uani 1 1 d . . . . .
C11 C 0.6747(2) 0.96770(17) 0.38220(16) 0.0518(5) Uani 1 1 d . . . . .
H11 H 0.591389 0.997875 0.406256 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7079(2) 0.97659(18) 0.26170(17) 0.0572(5) Uani 1 1 d . . . . .
H12 H 0.645968 1.011187 0.205345 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8304(2) 0.93513(18) 0.22490(18) 0.0571(5) Uani 1 1 d . . . . .
H13 H 0.851820 0.940291 0.143610 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9222(2) 0.88559(19) 0.30908(19) 0.0612(5) Uani 1 1 d . . . . .
H14 H 1.006855 0.859056 0.285022 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8893(2) 0.87496(17) 0.42930(17) 0.0538(5) Uani 1 1 d . . . . .
H15 H 0.951989 0.840891 0.485343 0.065 Uiso 1 1 calc R U . . .
C16 C 0.73589(19) 0.65688(15) 0.58724(15) 0.0449(4) Uani 1 1 d . . . . .
C17 C 0.8264(2) 0.56755(18) 0.63038(18) 0.0685(6) Uani 1 1 d . . . . .
H17 H 0.877154 0.585668 0.704068 0.082 Uiso 1 1 calc R U . . .
C18 C 0.8433(3) 0.45159(19) 0.5663(2) 0.0761(7) Uani 1 1 d . . . . .
H18 H 0.905772 0.392972 0.595948 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7669(2) 0.42378(17) 0.45843(17) 0.0570(5) Uani 1 1 d . . . . .
C20 C 0.6733(2) 0.50850(18) 0.41511(18) 0.0589(5) Uani 1 1 d . . . . .
H20 H 0.620250 0.488273 0.343125 0.071 Uiso 1 1 calc R U . . .
C21 C 0.6585(2) 0.62438(17) 0.47926(17) 0.0552(5) Uani 1 1 d . . . . .
H21 H 0.595023 0.682089 0.449445 0.066 Uiso 1 1 calc R U . . .
C22 C 0.54476(19) 0.64348(16) 0.88531(15) 0.0451(4) Uani 1 1 d . . . . .
C23 C 0.78103(18) 0.67673(15) 0.96051(15) 0.0421(4) Uani 1 1 d . . . . .
C24 C 0.80322(18) 0.76559(16) 0.87345(15) 0.0443(4) Uani 1 1 d . . . . .
C25 C 0.9312(2) 0.82055(19) 0.86897(18) 0.0586(5) Uani 1 1 d . . . . .
H25 H 0.946298 0.879870 0.810797 0.070 Uiso 1 1 calc R U . . .
C26 C 1.0362(2) 0.7882(2) 0.94991(18) 0.0626(6) Uani 1 1 d . . . . .
H26 H 1.122641 0.823902 0.945655 0.075 Uiso 1 1 calc R U . . .
C27 C 1.0119(2) 0.70211(18) 1.03736(18) 0.0576(5) Uani 1 1 d . . . . .
H27 H 1.083206 0.681322 1.092257 0.069 Uiso 1 1 calc R U . . .
C28 C 0.88583(19) 0.64563(17) 1.04654(16) 0.0478(4) Uani 1 1 d . . . . .
C29 C 0.8603(2) 0.5585(2) 1.14714(19) 0.0683(6) Uani 1 1 d . . . . .
H29A H 0.827937 0.476795 1.111991 0.102 Uiso 1 1 calc R U . . .
H29B H 0.793170 0.595327 1.198016 0.102 Uiso 1 1 calc R U . . .
H29C H 0.943474 0.547508 1.195884 0.102 Uiso 1 1 calc R U . . .
N1 N 0.56281(18) 0.73656(15) 0.80680(15) 0.0544(4) Uani 1 1 d . . . . .
H1N H 0.494(2) 0.7550(17) 0.7647(17) 0.053(6) Uiso 1 1 d . . . . .
N2 N 0.65235(15) 0.61843(15) 0.96323(14) 0.0502(4) Uani 1 1 d . . . . .
H2N H 0.6358(19) 0.5548(17) 1.0145(17) 0.055(5) Uiso 1 1 d . . . . .
O1 O 0.43394(13) 0.58815(12) 0.88754(11) 0.0594(4) Uani 1 1 d . . . . .
Cl1 Cl 0.79008(8) 0.28051(5) 0.37432(5) 0.0867(2) Uani 1 1 d . . . . .


_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
C1 C6 1.373(3) . ?
C1 C2 1.386(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(2) . ?
C5 C9 1.480(2) . ?
C6 C7 1.531(2) . ?
C7 N1 1.469(2) . ?
C7 C24 1.520(2) . ?
C7 C8 1.536(2) . ?
C8 C9 1.349(2) . ?
C8 C16 1.479(2) . ?
C9 C10 1.483(2) . ?
C10 C11 1.381(2) . ?
C10 C15 1.386(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 C21 1.388(2) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(3) . ?
C19 Cl1 1.7386(19) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O1 1.231(2) . ?
C22 N1 1.350(2) . ?
C22 N2 1.354(2) . ?
C23 C24 1.392(2) . ?
C23 N2 1.402(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.383(2) . ?
C25 C26 1.376(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.498(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 H1N 0.82(2) . ?
N2 H2N 0.91(2) . ?

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 C1 C2 118.54(19) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 C1 120.88(19) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 121.28(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.90(18) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 120.58(16) . . ?
C4 C5 C9 131.11(16) . . ?
C6 C5 C9 108.30(14) . . ?
C1 C6 C5 120.79(17) . . ?
C1 C6 C7 129.37(17) . . ?
C5 C6 C7 109.81(15) . . ?
N1 C7 C24 109.60(14) . . ?
N1 C7 C6 111.43(16) . . ?
C24 C7 C6 110.78(13) . . ?
N1 C7 C8 110.28(13) . . ?
C24 C7 C8 113.30(15) . . ?
C6 C7 C8 101.26(13) . . ?
C9 C8 C16 125.62(15) . . ?
C9 C8 C7 111.02(14) . . ?
C16 C8 C7 123.26(14) . . ?
C8 C9 C5 109.55(15) . . ?
C8 C9 C10 125.68(15) . . ?
C5 C9 C10 124.75(14) . . ?
C11 C10 C15 118.05(17) . . ?
C11 C10 C9 121.52(17) . . ?
C15 C10 C9 120.42(16) . . ?
C10 C11 C12 120.82(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.62(19) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.36(19) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.68(18) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C17 C16 C21 117.59(16) . . ?
C17 C16 C8 122.84(15) . . ?
C21 C16 C8 119.55(16) . . ?
C16 C17 C18 121.35(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.68(18) . . ?
C20 C19 Cl1 119.21(15) . . ?
C18 C19 Cl1 120.10(17) . . ?
C19 C20 C21 119.32(17) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C16 121.58(18) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
O1 C22 N1 120.84(17) . . ?
O1 C22 N2 122.47(16) . . ?
N1 C22 N2 116.64(16) . . ?
C24 C23 N2 119.68(16) . . ?
C24 C23 C28 120.73(16) . . ?
N2 C23 C28 119.59(15) . . ?
C25 C24 C23 119.56(16) . . ?
C25 C24 C7 119.11(15) . . ?
C23 C24 C7 121.32(15) . . ?
C26 C25 C24 120.53(18) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.23(18) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 122.50(18) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 117.39(16) . . ?
C27 C28 C29 121.30(17) . . ?
C23 C28 C29 121.27(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 N1 C7 128.53(17) . . ?
C22 N1 H1N 115.2(13) . . ?
C7 N1 H1N 116.2(13) . . ?
C22 N2 C23 123.87(15) . . ?
C22 N2 H2N 113.7(12) . . ?
C23 N2 H2N 122.2(12) . . ?

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
C6 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C9 -179.72(18) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 178.87(18) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C9 C5 C6 C1 178.74(16) . . . . ?
C4 C5 C6 C7 -178.57(16) . . . . ?
C9 C5 C6 C7 0.54(19) . . . . ?
C1 C6 C7 N1 63.0(2) . . . . ?
C5 C6 C7 N1 -119.02(16) . . . . ?
C1 C6 C7 C24 -59.3(2) . . . . ?
C5 C6 C7 C24 118.69(16) . . . . ?
C1 C6 C7 C8 -179.76(18) . . . . ?
C5 C6 C7 C8 -1.77(17) . . . . ?
N1 C7 C8 C9 120.60(17) . . . . ?
C24 C7 C8 C9 -116.13(16) . . . . ?
C6 C7 C8 C9 2.53(18) . . . . ?
N1 C7 C8 C16 -55.8(2) . . . . ?
C24 C7 C8 C16 67.5(2) . . . . ?
C6 C7 C8 C16 -173.85(15) . . . . ?
C16 C8 C9 C5 173.91(15) . . . . ?
C7 C8 C9 C5 -2.4(2) . . . . ?
C16 C8 C9 C10 -7.6(3) . . . . ?
C7 C8 C9 C10 176.12(15) . . . . ?
C4 C5 C9 C8 -179.87(19) . . . . ?
C6 C5 C9 C8 1.1(2) . . . . ?
C4 C5 C9 C10 1.6(3) . . . . ?
C6 C5 C9 C10 -177.35(16) . . . . ?
C8 C9 C10 C11 120.3(2) . . . . ?
C5 C9 C10 C11 -61.4(2) . . . . ?
C8 C9 C10 C15 -58.5(2) . . . . ?
C5 C9 C10 C15 119.79(19) . . . . ?
C15 C10 C11 C12 2.4(2) . . . . ?
C9 C10 C11 C12 -176.45(15) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C11 C10 C15 C14 -1.6(3) . . . . ?
C9 C10 C15 C14 177.22(15) . . . . ?
C9 C8 C16 C17 128.2(2) . . . . ?
C7 C8 C16 C17 -56.0(3) . . . . ?
C9 C8 C16 C21 -50.1(3) . . . . ?
C7 C8 C16 C21 125.78(19) . . . . ?
C21 C16 C17 C18 2.3(3) . . . . ?
C8 C16 C17 C18 -175.98(19) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C17 C18 C19 Cl1 178.17(17) . . . . ?
C18 C19 C20 C21 1.7(3) . . . . ?
Cl1 C19 C20 C21 -177.54(14) . . . . ?
C19 C20 C21 C16 -0.3(3) . . . . ?
C17 C16 C21 C20 -1.7(3) . . . . ?
C8 C16 C21 C20 176.69(17) . . . . ?
N2 C23 C24 C25 -178.38(16) . . . . ?
C28 C23 C24 C25 2.2(3) . . . . ?
N2 C23 C24 C7 2.7(2) . . . . ?
C28 C23 C24 C7 -176.65(15) . . . . ?
N1 C7 C24 C25 -179.27(16) . . . . ?
C6 C7 C24 C25 -55.9(2) . . . . ?
C8 C7 C24 C25 57.1(2) . . . . ?
N1 C7 C24 C23 -0.4(2) . . . . ?
C6 C7 C24 C23 122.97(17) . . . . ?
C8 C7 C24 C23 -124.03(17) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C7 C24 C25 C26 178.81(18) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C26 C27 C28 C23 1.4(3) . . . . ?
C26 C27 C28 C29 -176.31(19) . . . . ?
C24 C23 C28 C27 -2.9(3) . . . . ?
N2 C23 C28 C27 177.75(16) . . . . ?
C24 C23 C28 C29 174.89(17) . . . . ?
N2 C23 C28 C29 -4.5(3) . . . . ?
O1 C22 N1 C7 -174.77(17) . . . . ?
N2 C22 N1 C7 7.6(3) . . . . ?
C24 C7 N1 C22 -5.1(3) . . . . ?
C6 C7 N1 C22 -128.1(2) . . . . ?
C8 C7 N1 C22 120.3(2) . . . . ?
O1 C22 N2 C23 177.89(16) . . . . ?
N1 C22 N2 C23 -4.5(3) . . . . ?
C24 C23 N2 C22 -0.3(3) . . . . ?
C28 C23 N2 C22 179.09(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N O1 0.91(2) 2.03(2) 2.928(2) 169.8(17) 2_667 yes

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044

