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#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242838
loop_
_publ_author_name
'Zamisa, Sizwe J.'
'Bongoza, Unathi'
'Omondi, Bernard'
_publ_section_title
;
 Predicting molecular isomerism of symmetrical and unsymmetrical
 N,N′-diphenyl formamidines in the solid-state: crystal structure,
 Hirshfeld surface analysis, pairwise interaction energy, and \DHfusion
 and \DSfusion correlations
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4459
_journal_page_last               4474
_journal_paper_doi               10.1039/D1CE00458A
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H14 Cl2 N2'
_chemical_formula_sum            'C15 H14 Cl2 N2'
_chemical_formula_weight         293.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.9840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6079(3)
_cell_length_b                   42.6839(12)
_cell_length_c                   8.2782(2)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.52
_cell_volume                     2913.60(14)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32212
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         0.954
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method
'The material was recrystallised from ethanol by slow evaporation'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0339
_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)+(0.0547P)²+2.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.827
_reflns_Friedel_fraction_max     0.692
_reflns_number_gt                5943
_reflns_number_total             6115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00458a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7242837--7242841.cif.'
_cod_database_code               7242838
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C10A(H10A), C11A(H11A),
 C13A(H13A), N2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C7B(H7B), C10B(H10B),
 C11B(H11B), C13B(H13B)
2.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C8A(C9A,C10A,C11A,C13A,C14A), C1B(C2B,C3B,C4B,C5B,
 C6B), C8B(C9B,C10B,C11B,C13B,C14B)
2.c Idealised Me refined as rotating group:
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C15B(H15D,H15E,H15F), C16B(H16D,
 H16E,H16F)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Cl1A Cl 0.62256(10) 0.17786(2) -0.23854(13) 0.03584(19) Uani 1 1 d . . . . .
Cl2A Cl 0.38039(10) 0.19763(2) 0.16357(14) 0.0380(2) Uani 1 1 d . . . . .
N1A N 0.4884(3) 0.21754(5) -0.0826(3) 0.0162(4) Uani 1 1 d . . . . .
N2A N 0.3050(3) 0.25779(5) -0.2750(4) 0.0197(5) Uani 1 1 d . . . . .
H2A H 0.202119 0.262498 -0.372196 0.024 Uiso 1 1 calc R U . . .
C1A C 0.5091(2) 0.18487(3) -0.0257(3) 0.0177(5) Uani 1 1 d G . . . .
C2A C 0.5858(2) 0.16530(4) -0.0741(3) 0.0212(5) Uani 1 1 d G . . . .
C3A C 0.6284(2) 0.13500(4) 0.0046(3) 0.0274(6) Uani 1 1 d G . . . .
H3A H 0.680857 0.121628 -0.028478 0.033 Uiso 1 1 calc R U . . .
C4A C 0.5942(3) 0.12425(3) 0.1318(3) 0.0305(7) Uani 1 1 d G . . . .
H4A H 0.623238 0.103539 0.185666 0.037 Uiso 1 1 calc R U . . .
C5A C 0.5174(3) 0.14382(4) 0.1803(3) 0.0272(6) Uani 1 1 d G . . . .
H5A H 0.493995 0.136471 0.267205 0.033 Uiso 1 1 calc R U . . .
C6A C 0.4748(2) 0.17412(4) 0.1015(3) 0.0227(6) Uani 1 1 d G . . . .
C7A C 0.3425(3) 0.22781(6) -0.2177(4) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.256191 0.213122 -0.280583 0.021 Uiso 1 1 calc R U . . .
C8A C 0.41967(18) 0.28264(3) -0.1898(3) 0.0173(5) Uani 1 1 d G . . . .
C9A C 0.43160(19) 0.30342(4) -0.0515(3) 0.0192(5) Uani 1 1 d G . . . .
C10A C 0.5316(2) 0.32955(4) 0.0173(3) 0.0231(6) Uani 1 1 d G . . . .
H10A H 0.539704 0.343752 0.111802 0.028 Uiso 1 1 calc R U . . .
C11A C 0.6196(2) 0.33488(3) -0.0523(3) 0.0260(6) Uani 1 1 d G . . . .
H11A H 0.687885 0.352736 -0.005323 0.031 Uiso 1 1 calc R U . . .
C13A C 0.6076(2) 0.31410(4) -0.1906(3) 0.0247(6) Uani 1 1 d G . . . .
H13A H 0.667806 0.317743 -0.238184 0.030 Uiso 1 1 calc R U . . .
C14A C 0.5077(2) 0.28797(4) -0.2594(3) 0.0206(5) Uani 1 1 d G . . . .
C15A C 0.3446(4) 0.29641(7) 0.0384(5) 0.0257(6) Uani 1 1 d . . . . .
H15A H 0.394517 0.278117 0.130053 0.039 Uiso 1 1 calc R U . . .
H15B H 0.229804 0.292075 -0.075358 0.039 Uiso 1 1 calc R U . . .
H15C H 0.353815 0.314560 0.117741 0.039 Uiso 1 1 calc R U . . .
C16A C 0.4942(4) 0.26539(7) -0.4147(5) 0.0250(6) Uani 1 1 d . . . . .
H16A H 0.563389 0.272858 -0.447177 0.037 Uiso 1 1 calc R U . . .
H16B H 0.381351 0.264527 -0.542463 0.037 Uiso 1 1 calc R U . . .
H16C H 0.529377 0.244420 -0.353254 0.037 Uiso 1 1 calc R U . . .
Cl1B Cl -0.24509(9) 0.04919(2) -0.44289(12) 0.03496(19) Uani 1 1 d . . . . .
Cl2B Cl 0.36046(8) 0.07355(2) 0.26350(11) 0.02488(15) Uani 1 1 d . . . . .
N1B N 0.1005(3) 0.03189(5) -0.0658(3) 0.0154(4) Uani 1 1 d . . . . .
N2B N 0.1300(3) -0.01011(5) -0.2198(3) 0.0160(4) Uani 1 1 d . . . . .
H2B H 0.130740 -0.015560 -0.321686 0.019 Uiso 1 1 calc R U . . .
C1B C 0.05385(19) 0.06425(3) -0.0886(3) 0.0160(5) Uani 1 1 d G . . . .
C2B C -0.10267(18) 0.07430(4) -0.2494(2) 0.0221(6) Uani 1 1 d G . . . .
C3B C -0.14766(17) 0.10506(4) -0.2537(3) 0.0292(6) Uani 1 1 d G . . . .
H3B H -0.254637 0.111934 -0.363585 0.035 Uiso 1 1 calc R U . . .
C4B C -0.0361(2) 0.12577(3) -0.0971(3) 0.0303(7) Uani 1 1 d G . . . .
H4B H -0.066875 0.146799 -0.099947 0.036 Uiso 1 1 calc R U . . .
C5B C 0.1204(2) 0.11572(4) 0.0638(3) 0.0256(6) Uani 1 1 d G . . . .
H5B H 0.196622 0.129878 0.170798 0.031 Uiso 1 1 calc R U . . .
C6B C 0.16538(15) 0.08496(4) 0.0680(2) 0.0174(5) Uani 1 1 d G . . . .
C7B C 0.0980(3) 0.01980(6) -0.2115(4) 0.0152(5) Uani 1 1 d . . . . .
H7B H 0.071380 0.033250 -0.320483 0.018 Uiso 1 1 calc R U . . .
C8B C 0.16300(19) -0.03395(3) -0.0775(2) 0.0153(5) Uani 1 1 d G . . . .
C9B C 0.04454(16) -0.05610(4) -0.1378(2) 0.0179(5) Uani 1 1 d G . . . .
C10B C 0.0803(2) -0.08112(3) -0.0076(3) 0.0211(5) Uani 1 1 d G . . . .
H10B H -0.000709 -0.096249 -0.048848 0.025 Uiso 1 1 calc R U . . .
C11B C 0.2344(2) -0.08400(3) 0.1829(3) 0.0254(6) Uani 1 1 d G . . . .
H11B H 0.258842 -0.101096 0.271913 0.031 Uiso 1 1 calc R U . . .
C13B C 0.35289(17) -0.06185(4) 0.2433(2) 0.0248(6) Uani 1 1 d G . . . .
H13B H 0.458267 -0.063822 0.373488 0.030 Uiso 1 1 calc R U . . .
C14B C 0.31718(16) -0.03683(3) 0.1131(3) 0.0191(5) Uani 1 1 d G . . . .
C15B C -0.1297(3) -0.05231(7) -0.3435(5) 0.0219(5) Uani 1 1 d . . . . .
H15D H -0.174209 -0.032218 -0.343203 0.033 Uiso 1 1 calc R U . . .
H15E H -0.197539 -0.069429 -0.357622 0.033 Uiso 1 1 calc R U . . .
H15F H -0.127849 -0.052876 -0.460405 0.033 Uiso 1 1 calc R U . . .
C16B C 0.4508(3) -0.01277(7) 0.1793(5) 0.0227(6) Uani 1 1 d . . . . .
H16D H 0.550362 -0.018097 0.318152 0.034 Uiso 1 1 calc R U . . .
H16E H 0.414893 0.008237 0.181992 0.034 Uiso 1 1 calc R U . . .
H16F H 0.471981 -0.013193 0.079930 0.034 Uiso 1 1 calc R U . . .
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'
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
C7A N1A C1A 117.7(2) . . ?
C7A N2A H2A 117.7 . . ?
C7A N2A C8A 124.6(2) . . ?
C8A N2A H2A 117.7 . . ?
C2A C1A N1A 118.83(14) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1A 120.50(14) . . ?
C1A C2A Cl1A 120.43(10) . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A Cl1A 119.53(10) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A Cl2A 121.06(10) . . ?
C5A C6A Cl2A 118.94(10) . . ?
C5A C6A C1A 120.0 . . ?
N1A C7A N2A 124.1(2) . . ?
N1A C7A H7A 117.9 . . ?
N2A C7A H7A 117.9 . . ?
C9A C8A N2A 119.38(14) . . ?
C9A C8A C14A 120.0 . . ?
C14A C8A N2A 120.32(15) . . ?
C8A C9A C15A 120.24(15) . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C15A 119.61(15) . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C13A 120.0 . . ?
C13A C11A H11A 120.0 . . ?
C11A C13A H13A 120.0 . . ?
C11A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C8A C14A C16A 120.64(15) . . ?
C13A C14A C8A 120.0 . . ?
C13A C14A C16A 119.35(15) . . ?
C9A C15A H15A 109.5 . . ?
C9A C15A H15B 109.5 . . ?
C9A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7B N1B C1B 117.1(2) . . ?
C7B N2B H2B 117.3 . . ?
C7B N2B C8B 125.4(2) . . ?
C8B N2B H2B 117.3 . . ?
C2B C1B N1B 121.80(14) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B N1B 117.86(14) . . ?
C1B C2B Cl1B 121.35(10) . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B Cl1B 118.64(10) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B Cl2B 120.98(10) . . ?
C5B C6B Cl2B 118.99(10) . . ?
C5B C6B C1B 120.0 . . ?
N1B C7B N2B 124.8(2) . . ?
N1B C7B H7B 117.6 . . ?
N2B C7B H7B 117.6 . . ?
C9B C8B N2B 119.51(13) . . ?
C9B C8B C14B 120.0 . . ?
C14B C8B N2B 120.23(13) . . ?
C8B C9B C15B 120.63(14) . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B C15B 119.29(15) . . ?
C9B C10B H10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C13B C11B C10B 120.0 . . ?
C13B C11B H11B 120.0 . . ?
C11B C13B H13B 120.0 . . ?
C11B C13B C14B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C8B C14B C16B 120.40(15) . . ?
C13B C14B C8B 120.0 . . ?
C13B C14B C16B 119.59(15) . . ?
C9B C15B H15D 109.5 . . ?
C9B C15B H15E 109.5 . . ?
C9B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
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
Cl1A C2A 1.7199(16) . ?
Cl2A C6A 1.7094(16) . ?
N1A C1A 1.444(2) . ?
N1A C7A 1.289(3) . ?
N2A H2A 0.8800 . ?
N2A C7A 1.335(3) . ?
N2A C8A 1.422(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900 . ?
C8A C14A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A C15A 1.536(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A C16A 1.540(3) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
Cl1B C2B 1.7182(15) . ?
Cl2B C6B 1.7102(14) . ?
N1B C1B 1.439(2) . ?
N1B C7B 1.297(3) . ?
N2B H2B 0.8800 . ?
N2B C7B 1.334(3) . ?
N2B C8B 1.424(2) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B C14B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B C15B 1.543(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.3900 . ?
C14B C16B 1.545(3) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
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
N2A H2A N1A 0.88 1.98 2.848(3) 167.6 4_454 yes
N2B H2B N1B 0.88 1.96 2.835(3) 170.5 2_554 yes
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
Cl1A C2A C3A C4A -177.77(15) . . . . ?
N1A C1A C2A Cl1A -11.58(18) . . . . ?
N1A C1A C2A C3A 170.66(18) . . . . ?
N1A C1A C6A Cl2A 9.55(18) . . . . ?
N1A C1A C6A C5A -170.50(18) . . . . ?
N2A C8A C9A C10A -173.74(18) . . . . ?
N2A C8A C9A C15A 10.8(2) . . . . ?
N2A C8A C14A C13A 173.68(18) . . . . ?
N2A C8A C14A C16A -5.6(2) . . . . ?
C1A N1A C7A N2A 175.6(2) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A Cl2A -179.94(15) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A Cl2A 179.94(15) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A Cl1A 177.75(15) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A N1A C1A C2A 115.3(2) . . . . ?
C7A N1A C1A C6A -74.1(3) . . . . ?
C7A N2A C8A C9A -105.2(3) . . . . ?
C7A N2A C8A C14A 81.1(3) . . . . ?
C8A N2A C7A N1A -2.4(4) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C14A C13A 0.0 . . . . ?
C9A C8A C14A C16A -179.2(2) . . . . ?
C9A C10A C11A C13A 0.0 . . . . ?
C10A C11A C13A C14A 0.0 . . . . ?
C11A C13A C14A C8A 0.0 . . . . ?
C11A C13A C14A C16A 179.3(2) . . . . ?
C14A C8A C9A C10A 0.0 . . . . ?
C14A C8A C9A C15A -175.5(2) . . . . ?
C15A C9A C10A C11A 175.53(19) . . . . ?
Cl1B C2B C3B C4B 178.69(16) . . . . ?
N1B C1B C2B Cl1B -5.49(19) . . . . ?
N1B C1B C2B C3B 173.16(19) . . . . ?
N1B C1B C6B Cl2B 8.53(18) . . . . ?
N1B C1B C6B C5B -173.43(18) . . . . ?
N2B C8B C9B C10B 174.12(18) . . . . ?
N2B C8B C9B C15B -9.1(2) . . . . ?
N2B C8B C14B C13B -174.08(18) . . . . ?
N2B C8B C14B C16B 4.5(2) . . . . ?
C1B N1B C7B N2B -176.6(2) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B Cl2B -178.04(15) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B Cl2B 178.08(15) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C6B C1B C2B Cl1B -178.66(16) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B N1B C1B C2B 64.9(2) . . . . ?
C7B N1B C1B C6B -121.8(2) . . . . ?
C7B N2B C8B C9B 104.9(2) . . . . ?
C7B N2B C8B C14B -81.0(3) . . . . ?
C8B N2B C7B N1B 3.7(4) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C8B C14B C13B 0.0 . . . . ?
C9B C8B C14B C16B 178.59(19) . . . . ?
C9B C10B C11B C13B 0.0 . . . . ?
C10B C11B C13B C14B 0.0 . . . . ?
C11B C13B C14B C8B 0.0 . . . . ?
C11B C13B C14B C16B -178.60(19) . . . . ?
C14B C8B C9B C10B 0.0 . . . . ?
C14B C8B C9B C15B 176.8(2) . . . . ?
C15B C9B C10B C11B -176.81(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342202
