#------------------------------------------------------------------------------
#$Date: 2023-10-13 05:19:07 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312318
loop_
_publ_author_name
'Anil Kumar, G. N.'
'Hathwar, Venkatesha R.'
_publ_contact_author
;
 Dr. Venkatesha R. Hathwar
 School of Physical and Applied Sciences
 Goa University
 Goa, 403 206
 India
;
_publ_section_title
;
 Quantifying weak interactions in ferroelectric and paraelectric phases of
 phenazine and chloroanilic acid co-crystal using experimental and
 theoretical electron densities.
;
_journal_coeditor_code           RM5071SUP1
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623007862
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'C18 H10 Cl2 N2 O4'
_chemical_formula_sum            'C18 H10 Cl2 N2 O4'
_chemical_formula_weight         389.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '21-Nov-22 T23:42:05-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 107.792(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4202(3)
_cell_length_b                   3.79160(10)
_cell_length_c                   16.915(4)
_cell_measurement_reflns_used    15259
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      15.398
_cell_measurement_theta_min      0.444
_cell_volume                     758.47(18)
_computing_cell_refinement       'Rigaku RAPID-AUTO'
_computing_data_collection       'Rigaku RAPID-AUTO'
_computing_data_reduction        'Rigaku RAPID-AUTO'
_computing_molecular_graphics    'XD2016 (Volkov et al, 2016)'
_computing_publication_material  'XD2016 (Volkov et al, 2016)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku kappa diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron,monochromatic
_diffrn_radiation_wavelength     0.2496
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            122729
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        8.613
_diffrn_reflns_theta_max         15.398
_diffrn_reflns_theta_min         0.444
_diffrn_source                   SPring-8,BL02B1
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         15259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11829
_reflns_number_total             15259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5071sup1.cif
_cod_data_source_block           PHZCA
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312318
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
Cl1 C1 Z Cl1 C6 Y
Cl2 C4 Z Cl2 C3 Y
O1 C5 Z O1 C6 Y
O2 C2 Z O2 H3 Y
O3 H3 Z O3 C3 Y
O4 H4 Z O4 C6 Y
N1 C12 Z N1 C13 Y
N2 C18 Z N2 C7 Y
C1 C6 Z C1 C2 Y
C2 O2 Z C2 C1 Y
C3 O3 Z C3 C4 Y
C4 C3 Z C4 C5 Y
C5 O1 Z C5 C4 Y
C6 O4 Z C6 C1 Y
C7 N2 Z C7 C8 Y
C8 H8 Z C8 C9 Y
C9 H9 Z C9 C8 Y
C10 H10 Z C10 C11 Y
C11 H11 Z C11 C10 Y
C12 N1 Z C12 C11 Y
C13 N1 Z C13 C14 Y
C14 H14 Z C14 C15 Y
C15 H15 Z C15 C14 Y
C16 H16 Z C16 C17 Y
C17 H17 Z C17 C16 Y
C18 N2 Z C18 C17 Y
H9 C9 Z H9 C8 Y
H15 C15 Z H15 C14 Y
H3 O3 Z H3 C3 Y
H4 O4 Z H4 C6 Y
H8 C8 Z H8 C9 Y
H10 C10 Z H10 C11 Y
H11 C11 Z H11 C10 Y
H14 C14 Z H14 C13 Y
H16 C16 Z H16 C15 Y
H17 C17 Z H17 C18 Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Cl1 7.0397 0 -0.0448 0.0124 -0.0413 -0.1095 -0.0141 0.0666 -0.0258 0.0294 0.0306
-0.1488 0.0012 0.0112 -0.0746 0.174 0.0072 0.0526 -0.0266 0.0145 -0.0027 0.0414
0.0387 0.0033 -0.0086 -0.0286 1.012045 1.176691 1.176691 1.176691 1.176691
1.176691
Cl2 7.0397 0 -0.0448 0.0124 -0.0413 -0.1095 -0.0141 0.0666 -0.0258 0.0294 0.0306
-0.1488 0.0012 0.0112 -0.0746 0.174 0.0072 0.0526 -0.0266 0.0145 -0.0027 0.0414
0.0387 0.0033 -0.0086 -0.0286 1.012045 1.176691 1.176691 1.176691 1.176691
1.176691
O1 6.1207 0 0.1611 0.0055 -0.0394 0.0566 -0.1046 0.0052 -0.1085 -0.0005 0.0269
0.1912 0.024 0.0292 0.0316 -0.0687 -0.0227 0 0 0 0 0 0 0 0 0 0.993692 0.86757
0.86757 0.86757 0.86757 0.86757
O2 6.1207 0 0.1611 0.0055 -0.0394 0.0566 -0.1046 0.0052 -0.1085 -0.0005 0.0269
0.1912 0.024 0.0292 0.0316 -0.0687 -0.0227 0 0 0 0 0 0 0 0 0 0.993692 0.86757
0.86757 0.86757 0.86757 0.86757
O3 6.1609 0 0.0572 -0.0376 -0.0052 0.0037 0.0653 0.0154 -0.0016 -0.0606 0.0866
0.0092 -0.0555 0.0516 -0.0206 0.0725 0.0609 0 0 0 0 0 0 0 0 0 0.991996 0.966823
0.966823 0.966823 0.966823 0.966823
O4 6.2658 0 0.0691 -0.0506 -0.0493 -0.0021 0.0872 0.0523 0.0039 -0.0487 0.0426
0.0252 0.0263 0.0282 0.0378 0.0752 -0.0024 0 0 0 0 0 0 0 0 0 0.991996 0.966823
0.966823 0.966823 0.966823 0.966823
N1 5.1718 0 -0.1738 -0.1077 0.0127 0.1423 -0.0366 0.0556 -0.1595 0.0318 0.2483
-0.0874 -0.0029 0.1034 0.0949 0.1237 -0.1736 0 0 0 0 0 0 0 0 0 0.980154 0.828834
0.828834 0.828834 0.828834 0.828834
N2 5.1535 0 -0.1986 -0.0889 0.0071 0.1495 -0.0566 0.0036 -0.1561 0.0347 0.1689
-0.1627 -0.0026 0.101 0.0658 0.1404 0.0823 0 0 0 0 0 0 0 0 0 0.980154 0.828834
0.828834 0.828834 0.828834 0.828834
C1 4.1651 0 0.0948 0.0363 0.0647 0.1288 0.081 -0.0469 -0.0687 0.0303 0.2077
-0.015 -0.0295 0.1728 0.0198 -0.0508 0.0272 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C2 4.0437 0 0.1758 0.0184 0.0426 0.1515 0.0183 -0.0182 -0.1408 -0.0117 0.2308
0.1235 0.0056 0.2458 0.0175 -0.0548 0.0367 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C3 4.117 0 -0.0817 0.0159 -0.0217 0.0386 -0.0494 -0.1479 -0.1696 -0.0001 0.2459
-0.1353 -0.0457 -0.0444 0.1335 -0.0106 0.0057 0 0 0 0 0 0 0 0 0 1.002529
0.955171 0.955171 0.955171 0.955171 0.955171
C4 4.1651 0 0.0948 0.0363 0.0647 0.1288 0.081 -0.0469 -0.0687 0.0303 0.2077
-0.015 -0.0295 0.1728 0.0198 -0.0508 0.0272 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C5 4.0437 0 0.1758 0.0184 0.0426 0.1515 0.0183 -0.0182 -0.1408 -0.0117 0.2308
0.1235 0.0056 0.2458 0.0175 -0.0548 0.0367 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C6 4.0598 0 -0.107 0.0538 -0.0021 0.1287 -0.0265 0.029 -0.1114 0.0111 0.297
-0.115 0.0388 0.2703 0.1457 0.032 0.0063 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C7 4.0757 0 -0.0541 -0.0841 -0.077 0.056 0.0179 -0.047 -0.2149 -0.0497 0.2812
0.0217 0.0441 0.1385 -0.03 -0.0287 0.0567 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C8 3.8607 0 -0.0044 0.0555 0.0163 0.1204 0.0636 -0.0087 -0.1777 0.0117 0.3469
0.0494 -0.0295 0.1242 -0.0277 0.0053 -0.0629 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C9 3.8607 0 -0.0044 0.0555 0.0163 0.1204 0.0636 -0.0087 -0.1777 0.0117 0.3469
0.0494 -0.0295 0.1242 -0.0277 0.0053 -0.0629 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C10 3.8607 0 -0.0044 0.0555 0.0163 0.1204 0.0636 -0.0087 -0.1777 0.0117 0.3469
0.0494 -0.0295 0.1242 -0.0277 0.0053 -0.0629 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C11 3.8607 0 -0.0044 0.0555 0.0163 0.1204 0.0636 -0.0087 -0.1777 0.0117 0.3469
0.0494 -0.0295 0.1242 -0.0277 0.0053 -0.0629 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C12 4.0742 0 -0.0098 0.0775 -0.0302 0.1406 0.0078 -0.0153 -0.1878 -0.0456 0.263
-0.0003 -0.0523 0.273 0.0125 -0.0543 -0.0487 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C13 4.0742 0 -0.0098 0.0775 -0.0302 0.1406 0.0078 -0.0153 -0.1878 -0.0456 0.263
-0.0003 -0.0523 0.273 0.0125 -0.0543 -0.0487 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
C14 4.2281 0 -0.0479 -0.0527 -0.0164 0.1096 0.0354 -0.0453 -0.1933 -0.0205
0.1541 0.0035 0.0984 0.1848 -0.0048 0.0354 0.106 0 0 0 0 0 0 0 0 0 1.002529
0.955171 0.955171 0.955171 0.955171 0.955171
C15 4.2281 0 -0.0479 -0.0527 -0.0164 0.1096 0.0354 -0.0453 -0.1933 -0.0205
0.1541 0.0035 0.0984 0.1848 -0.0048 0.0354 0.106 0 0 0 0 0 0 0 0 0 1.002529
0.955171 0.955171 0.955171 0.955171 0.955171
C16 4.2281 0 -0.0479 -0.0527 -0.0164 0.1096 0.0354 -0.0453 -0.1933 -0.0205
0.1541 0.0035 0.0984 0.1848 -0.0048 0.0354 0.106 0 0 0 0 0 0 0 0 0 1.002529
0.955171 0.955171 0.955171 0.955171 0.955171
C17 4.2281 0 -0.0479 -0.0527 -0.0164 0.1096 0.0354 -0.0453 -0.1933 -0.0205
0.1541 0.0035 0.0984 0.1848 -0.0048 0.0354 0.106 0 0 0 0 0 0 0 0 0 1.002529
0.955171 0.955171 0.955171 0.955171 0.955171
C18 4.0757 0 -0.0541 -0.0841 -0.077 0.056 0.0179 -0.047 -0.2149 -0.0497 0.2812
0.0217 0.0441 0.1385 -0.03 -0.0287 0.0567 0 0 0 0 0 0 0 0 0 1.002529 0.955171
0.955171 0.955171 0.955171 0.955171
H9 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H15 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H3 0.7765 0 0 0 0.2976 0.1779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H4 0.5066 0 0 0 -0.0028 0.1612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H8 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H10 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H11 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H14 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H16 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2
H17 0.7992 0 0 0 0.1337 0.0472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 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_symmetry_multiplicity
Cl1 Cl 0.603849(15) 0.434216 0.076381(9) 0.018 Uani 1 2
Cl2 Cl 0.894227(15) 1.03986(5) 0.425287(10) 0.018 Uani 1 2
O1 O 0.64254(5) 1.0609(3) 0.34665(4) 0.022 Uani 1 2
O2 O 0.85601(6) 0.4223(3) 0.15553(4) 0.022 Uani 1 2
O3 O 0.97973(5) 0.6907(2) 0.30170(4) 0.02 Uani 1 2
O4 O 0.51769(5) 0.7843(3) 0.19997(4) 0.021 Uani 1 2
N1 N 0.14624(5) 0.3606(2) 0.25174(3) 0.015 Uani 1 2
N2 N 0.35553(5) 0.10407(18) 0.24506(3) 0.014 Uani 1 2
C1 C 0.68109(5) 0.5992(2) 0.17157(3) 0.014 Uani 1 2
C2 C 0.80232(6) 0.5669(2) 0.19635(4) 0.014 Uani 1 2
C3 C 0.86898(5) 0.7198(2) 0.27983(4) 0.015 Uani 1 2
C4 C 0.81674(5) 0.8777(2) 0.33017(4) 0.014 Uani 1 2
C5 C 0.69384(5) 0.9122(2) 0.30481(4) 0.015 Uani 1 2
C6 C 0.62646(6) 0.7589(2) 0.22146(4) 0.015 Uani 1 2
C7 C 0.28312(5) 0.2586(2) 0.17809(4) 0.014 Uani 1 2
C8 C 0.31170(6) 0.2915(3) 0.10308(4) 0.018 Uani 1 2
C9 C 0.23644(6) 0.4493(3) 0.03561(4) 0.019 Uani 1 2
C10 C 0.13103(6) 0.5831(3) 0.03971(4) 0.018 Uani 1 2
C11 C 0.10116(6) 0.5562(3) 0.11084(4) 0.016 Uani 1 2
C12 C 0.17624(5) 0.3895(2) 0.18226(4) 0.014 Uani 1 2
C13 C 0.21920(5) 0.20419(19) 0.31820(4) 0.014 Uani 1 2
C14 C 0.19076(6) 0.1720(2) 0.39353(4) 0.017 Uani 1 2
C15 C 0.26513(6) 0.0165(2) 0.46105(4) 0.018 Uani 1 2
C16 C 0.37028(7) -0.1201(3) 0.45707(4) 0.019 Uani 1 2
C17 C 0.40115(6) -0.0943(2) 0.38608(4) 0.017 Uani 1 2
C18 C 0.32607(5) 0.0712(2) 0.31505(4) 0.013 Uani 1 2
H9 H 0.2574(11) 0.474(7) -0.0210(8) 0.034 Uani 1 2
H15 H 0.2505(11) -0.008(7) 0.5213(8) 0.036 Uani 1 2
H3 H 1.0080(9) 0.565(5) 0.2610(7) 0.029 Uani 1 2
H4 H 0.4558(16) 0.960(8) 0.2381(12) 0.026 Uani 1 2
H8 H 0.3928(11) 0.224(6) 0.1025(8) 0.03 Uani 1 2
H10 H 0.0721(11) 0.722(6) -0.0149(9) 0.035 Uani 1 2
H11 H 0.0212(10) 0.668(6) 0.1136(9) 0.033 Uani 1 2
H14 H 0.1104(11) 0.306(7) 0.3949(8) 0.032 Uani 1 2
H16 H 0.4170(11) -0.214(6) 0.5128(8) 0.035 Uani 1 2
H17 H 0.4827(10) -0.178(5) 0.3792(8) 0.031 Uani 1 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0010 0.0000 '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 0.0110 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0020 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0020 0.0010 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O3 H3 113.30292039903 1_555 1_555 1_555 yes
C12 N1 C13 118.22313345613 1_555 1_555 1_555 yes
C7 N2 C18 119.22512570939 1_555 1_555 1_555 yes
Cl1 C1 C2 118.40817594382 1_555 1_555 1_555 yes
Cl1 C1 C6 119.73652923089 1_555 1_555 1_555 yes
C2 C1 C6 121.85356742189 1_555 1_555 1_555 yes
O2 C2 C1 125.05242910353 1_555 1_555 1_555 yes
O2 C2 C3 117.34788717223 1_555 1_555 1_555 yes
C1 C2 C3 117.59469336997 1_555 1_555 1_555 yes
O3 C3 C2 117.09453708642 1_555 1_555 1_555 yes
O3 C3 C4 121.39451680184 1_555 1_555 1_555 yes
C2 C3 C4 121.50858965069 1_555 1_555 1_555 yes
Cl2 C4 C3 120.4264932373 1_555 1_555 1_555 yes
Cl2 C4 C5 118.6934305356 1_555 1_555 1_555 yes
C3 C4 C5 120.879926214 1_555 1_555 1_555 yes
O1 C5 C4 123.60311825181 1_555 1_555 1_555 yes
O1 C5 C6 118.42948782881 1_555 1_555 1_555 yes
C4 C5 C6 117.96345599946 1_555 1_555 1_555 yes
O4 C6 C1 122.06303776252 1_555 1_555 1_555 yes
O4 C6 C5 117.75389720334 1_555 1_555 1_555 yes
C1 C6 C5 120.18299092859 1_555 1_555 1_555 yes
N2 C7 C8 120.27308044428 1_555 1_555 1_555 yes
N2 C7 C12 119.88011164392 1_555 1_555 1_555 yes
C8 C7 C12 119.84270579937 1_555 1_555 1_555 yes
C7 C8 C9 119.12208249665 1_555 1_555 1_555 yes
C7 C8 H8 121.43714371462 1_555 1_555 1_555 yes
C9 C8 H8 120.22054087605 1_555 1_555 1_555 yes
C8 C9 C10 121.20180772836 1_555 1_555 1_555 yes
C8 C9 H9 119.95218376147 1_555 1_555 1_555 yes
C10 C9 H9 119.60288320968 1_555 1_555 1_555 yes
C9 C10 C11 121.08080063884 1_555 1_555 1_555 yes
C9 C10 H10 121.64749985649 1_555 1_555 1_555 yes
C11 C10 H10 116.78149226028 1_555 1_555 1_555 yes
C10 C11 C12 119.7429940204 1_555 1_555 1_555 yes
C10 C11 H11 118.58111586583 1_555 1_555 1_555 yes
C12 C11 H11 121.43496306862 1_555 1_555 1_555 yes
N1 C12 C7 121.39285695721 1_555 1_555 1_555 yes
N1 C12 C11 119.60769952382 1_555 1_555 1_555 yes
C7 C12 C11 118.99466609249 1_555 1_555 1_555 yes
N1 C13 C14 119.82474080208 1_555 1_555 1_555 yes
N1 C13 C18 121.1189415627 1_555 1_555 1_555 yes
C14 C13 C18 119.05544696656 1_555 1_555 1_555 yes
C13 C14 C15 119.70190741171 1_555 1_555 1_555 yes
C13 C14 H14 114.30935538177 1_555 1_555 1_555 yes
C15 C14 H14 123.8070520611 1_555 1_555 1_555 yes
C14 C15 C16 120.00404701719 1_555 1_555 1_555 yes
C14 C15 H15 123.65248964356 1_555 1_555 1_555 yes
C16 C15 H15 115.41146190506 1_555 1_555 1_555 yes
C15 C16 C17 121.36833671779 1_555 1_555 1_555 yes
C15 C16 H16 111.43873193678 1_555 1_555 1_555 yes
C17 C16 H16 127.5420251984 1_555 1_555 1_555 yes
C16 C17 C18 118.95510156779 1_555 1_555 1_555 yes
C16 C17 H17 125.8339086822 1_555 1_555 1_555 yes
C18 C17 H17 115.06533057466 1_555 1_555 1_555 yes
N2 C18 C13 120.15560187375 1_555 1_555 1_555 yes
N2 C18 C17 119.94204704269 1_555 1_555 1_555 yes
C13 C18 C17 119.90152068329 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.7201788319873 1_555 1_555 yes
Cl2 C4 1.7179746878116 1_555 1_555 yes
O1 C5 1.2239968803241 1_555 1_555 yes
O2 C2 1.2280006845382 1_555 1_555 yes
O3 C3 1.3170122728695 1_555 1_555 yes
O3 H3 0.98600591833329 1_555 1_555 yes
O4 C6 1.2886408356734 1_555 1_555 yes
N1 C12 1.3414901981304 1_555 1_555 yes
N1 C13 1.3445978663861 1_555 1_555 yes
N2 C7 1.3466503977795 1_555 1_555 yes
N2 C18 1.3469829100822 1_555 1_555 yes
C1 C2 1.4384643398095 1_555 1_555 yes
C1 C6 1.3750919896269 1_555 1_555 yes
C2 C3 1.5177913379301 1_555 1_555 yes
C3 C4 1.356073052301 1_555 1_555 yes
C4 C5 1.4594439886333 1_555 1_555 yes
C5 C6 1.5177700139741 1_555 1_555 yes
C7 C8 1.4237036710978 1_555 1_555 yes
C7 C12 1.4391052175899 1_555 1_555 yes
C8 C9 1.372953068947 1_555 1_555 yes
C8 H8 1.0420031466867 1_555 1_555 yes
C9 C10 1.4226543430384 1_555 1_555 yes
C9 H9 1.0710038765289 1_555 1_555 yes
C10 C11 1.3662106459885 1_555 1_555 yes
C10 H10 1.1200016325579 1_555 1_555 yes
C11 C12 1.4265517791618 1_555 1_555 yes
C11 H11 1.093005156556 1_555 1_555 yes
C13 C14 1.4282051646236 1_555 1_555 yes
C13 C18 1.4372307714696 1_555 1_555 yes
C14 C15 1.3622088121385 1_555 1_555 yes
C14 H14 1.1260023000235 1_555 1_555 yes
C15 C16 1.4257931675791 1_555 1_555 yes
C15 H15 1.0919998222432 1_555 1_555 yes
C16 C17 1.3703442066801 1_555 1_555 yes
C16 H16 1.0090044724646 1_555 1_555 yes
C17 C18 1.4241214377622 1_555 1_555 yes
C17 H17 1.1000046074764 1_555 1_555 yes

_cod_database_fobs_code 2312318
