#------------------------------------------------------------------------------
#$Date: 2025-11-08 04:31:30 +0200 (Sat, 08 Nov 2025) $
#$Revision: 303231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251242.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_7251242
loop_
_publ_author_name
'Parashar, Ranjeev Kumar'
'Kandpal, Suchita'
'Kamal, Aditya'
'Bansal, Love'
'Gupta, Kirti'
'Kumar, Rajesh'
'Mondal, Prakash Chandra'
_publ_section_title
;
 Exploring the Roles of Counterions in Redox-active Viologen on
 Electrochromic Performance
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP02803E
_journal_year                    2025
_chemical_formula_moiety
'C24 H20 Cl2 N2, Cl O4, Cl1.066 O4.131, 0.73(O)'
_chemical_formula_sum            'C24 H20 Cl4.07 N2 O8.87'
_chemical_formula_weight         622.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                76.180(3)
_cell_angle_beta                 86.065(2)
_cell_angle_gamma                60.771(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2172(3)
_cell_length_b                   9.4319(5)
_cell_length_c                   17.5200(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.40
_cell_volume                     1288.63(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28661
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9181.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0721
_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)+(0.0970P)²+4.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3925
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp02803e2.cif
_cod_data_source_block           26deca_b
_cod_database_code               7251242
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl00-O00L \\sim Cl-O00L
 with sigma of 0.02
 Cl00-O1 \\sim Cl-O1A
 with sigma of 0.02
 Cl00-O00Z \\sim Cl-O0
 with sigma of 0.02
 Cl00-O011 \\sim Cl-O2
 with sigma of 0.02
 O00L-O1 \\sim O00L-O1A
 with sigma of 0.04
 O00L-O00Z \\sim O00L-O0
 with sigma of 0.04
 O00L-O011 \\sim O00L-O2
 with sigma of 0.04
 O1-O00Z \\sim O1A-O0
 with sigma of 0.04
 O1-O011 \\sim O1A-O2
 with sigma of 0.04
 O00Z-O011 \\sim O0-O2
 with sigma of 0.04
 O00O-O00P \\sim O010-O012
 with sigma of 0.04
 Cl3-O00O \\sim Cl3-O00P \\sim Cl3-O010 \\sim Cl3-O012
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl, O1A, O2, O0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00Z, Cl00, O011, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, Cl3, O00O, O00P, O010, O012, O3, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O0)=Sof(O1A)=Sof(O2)=Sof(Cl)=Sof(Cl4)=Sof(O3)=Sof(O6)=1-FVAR(1)
 Sof(Cl00)=Sof(O1)=Sof(O00Z)=Sof(O011)=FVAR(1)
 Sof(Cl3)=Sof(O010)=Sof(O012)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C21(H21), C16(H16), C17(H17), C20(H20), C14(H14), C23(H23),
 C24(H24), C3(H3), C9(H9), C10(H10), C2(H2), C8(H8), C7(H7), C4(H4), C5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl2 Cl 0.68005(12) 0.23411(12) 1.01998(5) 0.0277(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82855(12) 0.75394(12) -0.02000(5) 0.0280(3) Uani 1 1 d . . . . .
Cl00 Cl 0.5234(4) 1.1206(4) 0.25752(15) 0.0317(6) Uani 0.668(5) 1 d D . P A 1
Cl3 Cl 0.02971(19) 1.07422(17) 0.35078(9) 0.0367(5) Uani 0.734(5) 1 d D . P A 1
N2 N 0.9704(4) 0.4264(4) 0.67255(17) 0.0206(7) Uani 1 1 d . . . . .
N1 N 0.5167(4) 0.5994(4) 0.32653(17) 0.0206(7) Uani 1 1 d . . . . .
C13 C 0.8442(5) 0.4750(5) 0.8494(2) 0.0223(8) Uani 1 1 d . . . . .
H13 H 0.824634 0.583882 0.829736 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7447(5) 0.5572(5) 0.0917(2) 0.0219(8) Uani 1 1 d . . . . .
H21 H 0.824587 0.468138 0.072093 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9028(5) 0.1496(5) 0.9077(2) 0.0230(8) Uani 1 1 d . . . . .
H16 H 0.921839 0.040899 0.927266 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5307(4) 0.6646(5) 0.1819(2) 0.0198(8) Uani 1 1 d . . . . .
C17 C 0.9922(5) 0.1846(5) 0.8463(2) 0.0223(8) Uani 1 1 d . . . . .
H17 H 1.071325 0.099080 0.824372 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7909(5) 0.4968(5) 0.5362(2) 0.0210(8) Uani 1 1 d . . . . .
C1 C 0.6939(5) 0.5327(5) 0.4631(2) 0.0208(8) Uani 1 1 d . . . . .
C20 C 0.6508(5) 0.5308(5) 0.1529(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.667863 0.423336 0.174763 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7537(5) 0.4415(5) 0.9105(2) 0.0218(8) Uani 1 1 d . . . . .
H14 H 0.673107 0.527282 0.931829 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9640(4) 0.3472(5) 0.8172(2) 0.0198(8) Uani 1 1 d . . . . .
C23 C 0.6008(5) 0.8519(5) 0.0888(2) 0.0219(8) Uani 1 1 d . . . . .
H23 H 0.585143 0.958928 0.067454 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5067(5) 0.8249(5) 0.1498(2) 0.0227(8) Uani 1 1 d . . . . .
H24 H 0.427250 0.914223 0.169412 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7847(4) 0.2785(5) 0.9396(2) 0.0202(8) Uani 1 1 d . . . . .
C22 C 0.7183(4) 0.7180(5) 0.0600(2) 0.0200(8) Uani 1 1 d . . . . .
O00L O 0.3673(5) 1.1207(5) 0.2578(3) 0.0626(11) Uani 1 1 d D . . . .
C11 C 1.0594(5) 0.3866(5) 0.7498(2) 0.0250(8) Uani 1 1 d . . . . .
H11A H 1.070877 0.481368 0.754054 0.030 Uiso 1 1 calc R U . . .
H11B H 1.170068 0.291571 0.752191 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4292(5) 0.6366(5) 0.2491(2) 0.0240(8) Uani 1 1 d . . . . .
H18A H 0.320767 0.735589 0.244681 0.029 Uiso 1 1 calc R U . . .
H18B H 0.412527 0.543828 0.246700 0.029 Uiso 1 1 calc R U . . .
O00O O 0.1114(6) 0.9587(5) 0.3008(3) 0.0818(15) Uani 1 1 d D . . . .
O00P O -0.0292(6) 1.2400(5) 0.3008(3) 0.0810(14) Uani 1 1 d D . . . .
C3 C 0.4982(6) 0.7255(5) 0.3552(2) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.425972 0.835017 0.328880 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0101(6) 0.3057(5) 0.6346(3) 0.0373(11) Uani 1 1 d . . . . .
H9 H 1.096905 0.198664 0.654908 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9241(6) 0.3383(5) 0.5661(3) 0.0348(10) Uani 1 1 d . . . . .
H10 H 0.954848 0.254300 0.539443 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5851(6) 0.6952(5) 0.4235(2) 0.0368(11) Uani 1 1 d . . . . .
H2 H 0.570758 0.784277 0.443119 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8479(6) 0.5815(5) 0.6439(3) 0.0354(10) Uani 1 1 d . . . . .
H8 H 0.823521 0.664676 0.670233 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7576(6) 0.6192(5) 0.5759(2) 0.0366(11) Uani 1 1 d . . . . .
H7 H 0.673180 0.727944 0.556243 0.044 Uiso 1 1 calc R U . . .
O1 O 0.6358(12) 0.9621(9) 0.2953(5) 0.061(2) Uani 0.668(5) 1 d D . P A 1
C4 C 0.6169(6) 0.4407(5) 0.3642(3) 0.0375(11) Uani 1 1 d . . . . .
H4 H 0.627650 0.353930 0.343733 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7041(6) 0.4050(5) 0.4330(3) 0.0360(10) Uani 1 1 d . . . . .
H5 H 0.770505 0.294324 0.459671 0.043 Uiso 1 1 calc R U . . .
O00Z O 0.4939(11) 1.2440(9) 0.2957(4) 0.058(2) Uani 0.668(5) 1 d D . P A 1
O010 O -0.1083(6) 1.0573(6) 0.3846(3) 0.0493(13) Uani 0.734(5) 1 d D . P A 1
O011 O 0.5528(10) 1.1612(8) 0.1766(3) 0.073(2) Uani 0.668(5) 1 d D . P A 1
O012 O 0.1401(9) 1.0430(11) 0.4128(5) 0.103(3) Uani 0.734(5) 1 d D . P A 1
O0 O 0.517(2) 1.2650(15) 0.2547(11) 0.059(4) Uani 0.332(5) 1 d D . P A 2
O1A O 0.541(3) 1.0702(16) 0.3637(8) 0.139(11) Uani 0.332(5) 1 d D . P A 2
O2 O 0.6604(19) 0.976(2) 0.2561(11) 0.064(5) Uani 0.332(5) 1 d D . P A 2
Cl Cl 0.5369(11) 1.1064(11) 0.2887(8) 0.111(5) Uani 0.332(5) 1 d D . P A 2
Cl4 Cl 0.0351(6) 1.1162(6) 0.2680(5) 0.093(3) Uani 0.332(5) 1 d . . P A 2
O3 O 0.029(7) 1.156(4) 0.1879(15) 0.31(3) Uani 0.332(5) 1 d . . P A 2
O6 O -0.125(3) 1.106(3) 0.289(3) 0.256(18) Uani 0.332(5) 1 d . . P A 2
O4 O 0.6223(9) 1.0171(8) 0.4660(4) 0.079(3) Uani 0.729(14) 1 d . . . B 1
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'
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
O1 Cl00 O00L 104.9(5) . . ?
O1 Cl00 O00Z 115.5(6) . . ?
O1 Cl00 O011 113.0(5) . . ?
O00Z Cl00 O00L 104.2(5) . . ?
O00Z Cl00 O011 112.9(5) . . ?
O011 Cl00 O00L 104.9(4) . . ?
O00O Cl3 O00P 106.5(3) . . ?
O010 Cl3 O00O 109.7(3) . . ?
O010 Cl3 O00P 109.7(3) . . ?
O012 Cl3 O00O 111.2(4) . . ?
O012 Cl3 O00P 111.3(4) . . ?
O012 Cl3 O010 108.3(4) . . ?
C9 N2 C11 120.1(3) . . ?
C8 N2 C11 119.2(3) . . ?
C8 N2 C9 120.7(3) . . ?
C3 N1 C18 119.2(3) . . ?
C3 N1 C4 120.8(3) . . ?
C4 N1 C18 119.9(3) . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.5(3) . . ?
C12 C13 H13 119.7 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C20 C19 C18 120.5(3) . . ?
C24 C19 C20 119.8(3) . . ?
C24 C19 C18 119.7(3) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C12 120.3(3) . . ?
C12 C17 H17 119.9 . . ?
C10 C6 C1 120.7(4) . . ?
C7 C6 C1 122.1(4) . . ?
C7 C6 C10 117.2(4) . . ?
C2 C1 C6 121.5(4) . . ?
C2 C1 C5 117.1(4) . . ?
C5 C1 C6 121.4(4) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C12 C17 119.7(3) . . ?
C13 C12 C11 119.7(3) . . ?
C17 C12 C11 120.6(3) . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C16 C15 Cl2 119.6(3) . . ?
C14 C15 Cl2 119.3(3) . . ?
C14 C15 C16 121.0(3) . . ?
C21 C22 Cl1 119.5(3) . . ?
C23 C22 Cl1 119.3(3) . . ?
C23 C22 C21 121.1(3) . . ?
N2 C11 C12 110.4(3) . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N1 C18 C19 110.2(3) . . ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C3 H3 119.7 . . ?
N1 C3 C2 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
N2 C9 H9 119.7 . . ?
N2 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C6 C10 H10 119.9 . . ?
C9 C10 C6 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
N2 C8 H8 119.8 . . ?
N2 C8 C7 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
N1 C4 H4 119.8 . . ?
N1 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C1 C5 H5 119.7 . . ?
C4 C5 C1 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
O0 Cl O00L 102.5(9) . . ?
O0 Cl O2 114.8(15) . . ?
O1A Cl O00L 107.1(13) . . ?
O1A Cl O0 114.7(13) . . ?
O1A Cl O2 114.1(12) . . ?
O2 Cl O00L 101.7(10) . . ?
O00O Cl4 O3 115.4(14) . . ?
O00O Cl4 O6 85.2(13) . . ?
O00P Cl4 O00O 128.6(8) . . ?
O00P Cl4 O3 115.9(14) . . ?
O00P Cl4 O6 84.7(13) . . ?
O3 Cl4 O6 105(3) . . ?
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
Cl2 C15 1.736(4) . ?
Cl1 C22 1.739(4) . ?
Cl00 O00L 1.438(5) . ?
Cl00 O1 1.363(8) . ?
Cl00 O00Z 1.383(7) . ?
Cl00 O011 1.421(6) . ?
Cl3 O00O 1.444(4) . ?
Cl3 O00P 1.445(4) . ?
Cl3 O010 1.430(5) . ?
Cl3 O012 1.417(6) . ?
N2 C11 1.501(4) . ?
N2 C9 1.339(5) . ?
N2 C8 1.334(5) . ?
N1 C18 1.503(4) . ?
N1 C3 1.331(5) . ?
N1 C4 1.338(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C13 C12 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(5) . ?
C21 C22 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C16 C15 1.387(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.392(5) . ?
C19 C18 1.508(5) . ?
C17 H17 0.9300 . ?
C17 C12 1.390(5) . ?
C6 C1 1.486(5) . ?
C6 C10 1.392(6) . ?
C6 C7 1.384(6) . ?
C1 C2 1.387(6) . ?
C1 C5 1.387(6) . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C12 C11 1.508(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(5) . ?
C23 C22 1.385(5) . ?
C24 H24 0.9300 . ?
O00L Cl 1.622(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O00O Cl4 1.288(7) . ?
O00P Cl4 1.281(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.373(6) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?
O0 Cl 1.396(12) . ?
O1A Cl 1.274(14) . ?
O2 Cl 1.418(13) . ?
Cl4 O3 1.36(3) . ?
Cl4 O6 1.54(3) . ?
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
N2 C9 C10 C6 -1.8(7) . . . . ?
N2 C8 C7 C6 0.6(7) . . . . ?
N1 C3 C2 C1 0.3(7) . . . . ?
N1 C4 C5 C1 -2.1(7) . . . . ?
C13 C14 C15 Cl2 176.3(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C13 C12 C11 N2 -90.0(4) . . . . ?
C16 C17 C12 C13 -0.8(5) . . . . ?
C16 C17 C12 C11 -179.3(3) . . . . ?
C17 C16 C15 Cl2 -176.6(3) . . . . ?
C17 C16 C15 C14 0.6(5) . . . . ?
C17 C12 C11 N2 88.5(4) . . . . ?
C6 C1 C2 C3 179.1(4) . . . . ?
C6 C1 C5 C4 -178.2(4) . . . . ?
C1 C6 C10 C9 -178.4(4) . . . . ?
C1 C6 C7 C8 179.1(4) . . . . ?
C20 C21 C22 Cl1 -176.9(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C19 C18 N1 88.7(4) . . . . ?
C14 C13 C12 C17 0.5(5) . . . . ?
C14 C13 C12 C11 179.0(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
C24 C19 C18 N1 -89.8(4) . . . . ?
C24 C23 C22 Cl1 176.6(3) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
C22 C21 C20 C19 0.3(5) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C11 N2 C9 C10 176.7(4) . . . . ?
C11 N2 C8 C7 -176.1(4) . . . . ?
C18 N1 C3 C2 -175.9(4) . . . . ?
C18 N1 C4 C5 176.8(4) . . . . ?
C18 C19 C20 C21 -179.3(3) . . . . ?
C18 C19 C24 C23 179.1(3) . . . . ?
C3 N1 C18 C19 84.2(4) . . . . ?
C3 N1 C4 C5 -0.7(7) . . . . ?
C9 N2 C11 C12 -93.6(4) . . . . ?
C9 N2 C8 C7 1.6(7) . . . . ?
C10 C6 C1 C2 -166.2(4) . . . . ?
C10 C6 C1 C5 15.9(6) . . . . ?
C10 C6 C7 C8 -3.2(7) . . . . ?
C2 C1 C5 C4 3.8(7) . . . . ?
C8 N2 C11 C12 84.1(4) . . . . ?
C8 N2 C9 C10 -1.0(7) . . . . ?
C7 C6 C1 C2 11.4(6) . . . . ?
C7 C6 C1 C5 -166.4(4) . . . . ?
C7 C6 C10 C9 3.8(7) . . . . ?
C4 N1 C18 C19 -93.3(4) . . . . ?
C4 N1 C3 C2 1.5(7) . . . . ?
C5 C1 C2 C3 -3.0(7) . . . . ?
