#------------------------------------------------------------------------------
#$Date: 2025-08-19 12:35:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/01/2020103.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_2020103
loop_
_publ_author_name
'Xi, Teng'
'Li, Jie'
'Yan, Biao'
'Yang, Mingyan'
'Song, Jirong'
'Ma, Haixia'
_publ_section_title
;
 A new CoII complex of diniconazole: synthesis, crystal structure and
 antifungal activity
;
_journal_coeditor_code           LF3016
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615016241
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Co (C15 H17 Cl2 N3 O1)3 (H2 O1)2] (N1 O3)2, 2H2 O1'
_chemical_formula_moiety
'C60 H72 Cl8 Co N12 O6 2+, 2(N1 O3 -), 2(H2 O1)'
_chemical_formula_sum            'C60 H76 Cl8 Co N14 O14'
_chemical_formula_weight         1559.87
_chemical_name_systematic
'Diaqua[1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl-κN⁴)pent-1-en-3-ol]cobalt(II) dinitrate dihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2014/7
_cell_angle_alpha                100.7750(10)
_cell_angle_beta                 98.3230(10)
_cell_angle_gamma                99.4640(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7531(10)
_cell_length_b                   15.2639(19)
_cell_length_c                   16.290(2)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.59
_cell_volume                     1837.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11518
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.294
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             809
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0341
_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)+(0.0934P)²+0.6388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                5614
_reflns_number_total             6247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lf3016sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1837.2(4)
_cod_database_code               2020103
_cod_database_fobs_code          2020103
_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_min   0.866
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Co Co1 0.5000 1.0000 0.5000 0.00909(14) Uani d 1
C C1 0.6264(4) 0.9043(2) 0.65000(17) 0.0303(7) Uani d 1
H H1A 0.7317 0.8962 0.6286 0.036 Uiso calc 1
C C2 0.3811(3) 0.94304(15) 0.66178(13) 0.0118(4) Uani d 1
H H2 0.2759 0.9671 0.6537 0.014 Uiso calc 1
C C3 0.3372(3) 0.88126(16) 0.79238(14) 0.0145(5) Uani d 1
C C4 0.1461(3) 0.83060(16) 0.76534(14) 0.0157(5) Uani d 1
H H4 0.0894 0.8366 0.8170 0.019 Uiso calc 1
C C5 0.1242(4) 0.72775(18) 0.72694(16) 0.0270(6) Uani d 1
C C6 0.2166(5) 0.6835(2) 0.79392(19) 0.0434(9) Uani d 1
H H6A 0.1887 0.6172 0.7740 0.065 Uiso calc 1
H H6B 0.1744 0.6999 0.8475 0.065 Uiso calc 1
H H6C 0.3455 0.7051 0.8029 0.065 Uiso calc 1
C C7 0.2035(4) 0.7090(2) 0.64591(17) 0.0336(7) Uani d 1
H H7A 0.1647 0.6446 0.6179 0.050 Uiso calc 1
H H7B 0.3336 0.7237 0.6607 0.050 Uiso calc 1
H H7C 0.1630 0.7466 0.6074 0.050 Uiso calc 1
C C8 -0.0745(5) 0.6873(2) 0.70692(19) 0.0421(8) Uani d 1
H H8A -0.1334 0.7150 0.6639 0.063 Uiso calc 1
H H8B -0.1249 0.6994 0.7587 0.063 Uiso calc 1
H H8C -0.0929 0.6215 0.6853 0.063 Uiso calc 1
C C9 0.4379(3) 0.90384(16) 0.86923(14) 0.0155(5) Uani d 1
H H9 0.5568 0.9338 0.8719 0.019 Uiso calc 1
C C10 0.3917(3) 0.88912(16) 0.95151(14) 0.0147(5) Uani d 1
C C11 0.5142(3) 0.86083(16) 1.00818(14) 0.0148(5) Uani d 1
C C12 0.4865(3) 0.85147(16) 1.08831(14) 0.0172(5) Uani d 1
H H12 0.5719 0.8326 1.1256 0.021 Uiso calc 1
C C13 0.3304(3) 0.87047(16) 1.11251(14) 0.0170(5) Uani d 1
C C14 0.2043(3) 0.89892(17) 1.05952(15) 0.0189(5) Uani d 1
H H14 0.0977 0.9112 1.0773 0.023 Uiso calc 1
C C15 0.2372(3) 0.90899(17) 0.98010(14) 0.0163(5) Uani d 1
H H15 0.1529 0.9299 0.9440 0.020 Uiso calc 1
C C16 0.3034(3) 0.79554(17) 0.40723(15) 0.0179(5) Uani d 1
H H16 0.1975 0.8016 0.4288 0.021 Uiso calc 1
C C17 0.5638(3) 0.82775(15) 0.38400(13) 0.0110(4) Uani d 1
H H17 0.6806 0.8580 0.3830 0.013 Uiso calc 1
C C18 0.5719(3) 0.67761(15) 0.29394(14) 0.0115(4) Uani d 1
C C19 0.7407(3) 0.65722(16) 0.34029(14) 0.0142(5) Uani d 1
H H19 0.7964 0.6221 0.2968 0.017 Uiso calc 1
C C20 0.7090(3) 0.59912(17) 0.40727(15) 0.0206(5) Uani d 1
C C21 0.5761(4) 0.5113(2) 0.36356(19) 0.0341(7) Uani d 1
H H21A 0.6119 0.4842 0.3108 0.051 Uiso calc 1
H H21B 0.4573 0.5250 0.3505 0.051 Uiso calc 1
H H21C 0.5739 0.4683 0.4014 0.051 Uiso calc 1
C C22 0.6411(4) 0.6482(2) 0.48326(16) 0.0294(6) Uani d 1
H H22A 0.5175 0.6532 0.4654 0.044 Uiso calc 1
H H22B 0.7148 0.7092 0.5048 0.044 Uiso calc 1
H H22C 0.6475 0.6136 0.5282 0.044 Uiso calc 1
C C23 0.8880(4) 0.5751(2) 0.43833(19) 0.0328(7) Uani d 1
H H23A 0.8741 0.5381 0.4809 0.049 Uiso calc 1
H H23B 0.9758 0.6311 0.4637 0.049 Uiso calc 1
H H23C 0.9285 0.5407 0.3902 0.049 Uiso calc 1
C C24 0.4904(3) 0.63855(16) 0.21504(14) 0.0130(5) Uani d 1
H H24 0.3813 0.6545 0.1946 0.016 Uiso calc 1
C C25 0.5596(3) 0.57148(16) 0.15680(13) 0.0130(5) Uani d 1
C C26 0.7277(3) 0.59408(16) 0.13553(14) 0.0153(5) Uani d 1
H H26 0.7959 0.6538 0.1571 0.018 Uiso calc 1
C C27 0.7968(3) 0.53066(17) 0.08340(14) 0.0165(5) Uani d 1
H H27 0.9113 0.5466 0.0697 0.020 Uiso calc 1
C C28 0.6960(3) 0.44438(16) 0.05196(13) 0.0138(5) Uani d 1
C C29 0.5258(3) 0.41947(16) 0.06892(13) 0.0141(5) Uani d 1
H H29 0.4565 0.3603 0.0457 0.017 Uiso calc 1
C C30 0.4617(3) 0.48469(16) 0.12111(13) 0.0138(5) Uani d 1
Cl Cl1 0.70903(7) 0.83417(4) 0.97719(4) 0.02122(17) Uani d 1
Cl Cl2 0.29313(9) 0.85886(5) 1.21322(4) 0.03050(19) Uani d 1
Cl Cl3 0.24889(7) 0.45335(4) 0.14305(4) 0.02130(16) Uani d 1
Cl Cl4 0.78125(8) 0.36329(4) -0.01189(3) 0.01948(16) Uani d 1
N N1 0.5035(3) 0.94583(14) 0.61250(11) 0.0145(4) Uani d 1
N N2 0.5881(3) 0.87659(19) 0.71783(15) 0.0310(6) Uani d 1
N N3 0.4279(3) 0.90141(14) 0.72450(12) 0.0156(4) Uani d 1
N N4 0.4493(2) 0.86427(13) 0.42538(11) 0.0130(4) Uani d 1
N N5 0.3213(3) 0.72005(14) 0.35739(13) 0.0184(4) Uani d 1
N N6 0.4913(2) 0.74239(13) 0.34401(11) 0.0117(4) Uani d 1
N N7 0.9032(3) 0.90243(14) 0.26049(12) 0.0171(4) Uani d 1
O O1 0.0492(2) 0.87034(11) 0.70514(10) 0.0156(3) Uani d 1
H H1 0.0394 0.9226 0.7289 0.023 Uiso calc 1
O O2 0.8654(2) 0.73935(11) 0.38016(10) 0.0148(3) Uani d 1
H H2A 0.8859 0.7702 0.3437 0.022 Uiso calc 1
O O3W 0.22767(19) 0.99713(11) 0.49560(10) 0.0137(3) Uani d 1
O O4 0.8594(3) 0.81795(12) 0.23708(11) 0.0257(4) Uani d 1
O O5 0.9065(2) 0.95174(12) 0.20692(11) 0.0231(4) Uani d 1
O O6 0.9416(2) 0.93801(12) 0.33846(10) 0.0199(4) Uani d 1
O O7W 0.9712(2) 0.86915(11) 0.53178(10) 0.0166(4) Uani d 1
H H1W 0.1507 0.9546 0.4995 0.025 Uiso d 1
H H2W 0.1575 1.0289 0.4784 0.025 Uiso d 1
H H3W 0.9931 0.8539 0.5788 0.025 Uiso d 1
H H4W 0.9314 0.8207 0.4927 0.025 Uiso d 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'
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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3W Co1 O3W 2_676 . 180.0 y
O3W Co1 N4 2_676 . 88.38(7) y
O3W Co1 N4 . . 91.62(7) y
O3W Co1 N4 2_676 2_676 91.62(7) ?
O3W Co1 N4 . 2_676 88.38(7) ?
N4 Co1 N4 . 2_676 180.0 y
O3W Co1 N1 2_676 2_676 88.41(7) y
O3W Co1 N1 . 2_676 91.59(7) y
N4 Co1 N1 . 2_676 90.77(7) y
N4 Co1 N1 2_676 2_676 89.23(7) ?
O3W Co1 N1 2_676 . 91.59(7) ?
O3W Co1 N1 . . 88.41(7) ?
N4 Co1 N1 . . 89.23(7) y
N4 Co1 N1 2_676 . 90.77(7) ?
N1 Co1 N1 2_676 . 180.0 y
N2 C1 N1 . . 114.8(2) ?
N2 C1 H1A . . 122.6 ?
N1 C1 H1A . . 122.6 ?
N1 C2 N3 . . 110.00(19) ?
N1 C2 H2 . . 125.0 ?
N3 C2 H2 . . 125.0 ?
C9 C3 N3 . . 115.0(2) ?
C9 C3 C4 . . 128.9(2) ?
N3 C3 C4 . . 115.84(19) ?
O1 C4 C3 . . 111.01(18) ?
O1 C4 C5 . . 108.31(18) ?
C3 C4 C5 . . 114.5(2) ?
O1 C4 H4 . . 107.6 ?
C3 C4 H4 . . 107.6 ?
C5 C4 H4 . . 107.6 ?
C8 C5 C7 . . 109.6(2) ?
C8 C5 C6 . . 109.4(2) ?
C7 C5 C6 . . 109.1(3) ?
C8 C5 C4 . . 107.3(2) ?
C7 C5 C4 . . 112.9(2) ?
C6 C5 C4 . . 108.5(2) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C3 C9 C10 . . 129.4(2) ?
C3 C9 H9 . . 115.3 ?
C10 C9 H9 . . 115.3 ?
C15 C10 C11 . . 116.8(2) ?
C15 C10 C9 . . 123.8(2) ?
C11 C10 C9 . . 119.1(2) ?
C12 C11 C10 . . 122.7(2) ?
C12 C11 Cl1 . . 117.65(17) ?
C10 C11 Cl1 . . 119.65(18) ?
C11 C12 C13 . . 117.9(2) ?
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
C12 C13 C14 . . 122.1(2) ?
C12 C13 Cl2 . . 118.53(18) ?
C14 C13 Cl2 . . 119.36(19) ?
C15 C14 C13 . . 118.6(2) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C14 C15 C10 . . 121.8(2) ?
C14 C15 H15 . . 119.1 ?
C10 C15 H15 . . 119.1 ?
N5 C16 N4 . . 114.7(2) ?
N5 C16 H16 . . 122.7 ?
N4 C16 H16 . . 122.7 ?
N4 C17 N6 . . 110.0(2) ?
N4 C17 H17 . . 125.0 ?
N6 C17 H17 . . 125.0 ?
C24 C18 N6 . . 118.52(19) ?
C24 C18 C19 . . 126.3(2) ?
N6 C18 C19 . . 115.14(18) ?
O2 C19 C18 . . 110.95(18) ?
O2 C19 C20 . . 109.13(18) ?
C18 C19 C20 . . 114.18(19) ?
O2 C19 H19 . . 107.4 ?
C18 C19 H19 . . 107.4 ?
C20 C19 H19 . . 107.4 ?
C22 C20 C21 . . 109.7(2) ?
C22 C20 C23 . . 109.4(2) ?
C21 C20 C23 . . 108.9(2) ?
C22 C20 C19 . . 113.5(2) ?
C21 C20 C19 . . 108.5(2) ?
C23 C20 C19 . . 106.7(2) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C18 C24 C25 . . 123.9(2) ?
C18 C24 H24 . . 118.0 ?
C25 C24 H24 . . 118.0 ?
C30 C25 C26 . . 117.4(2) ?
C30 C25 C24 . . 121.8(2) ?
C26 C25 C24 . . 120.8(2) ?
C27 C26 C25 . . 121.3(2) ?
C27 C26 H26 . . 119.3 ?
C25 C26 H26 . . 119.3 ?
C28 C27 C26 . . 118.8(2) ?
C28 C27 H27 . . 120.6 ?
C26 C27 H27 . . 120.6 ?
C27 C28 C29 . . 122.1(2) ?
C27 C28 Cl4 . . 119.58(18) ?
C29 C28 Cl4 . . 118.30(18) ?
C30 C29 C28 . . 117.3(2) ?
C30 C29 H29 . . 121.3 ?
C28 C29 H29 . . 121.3 ?
C25 C30 C29 . . 123.0(2) ?
C25 C30 Cl3 . . 119.58(18) ?
C29 C30 Cl3 . . 117.40(18) ?
C2 N1 C1 . . 102.96(18) ?
C2 N1 Co1 . . 127.58(15) ?
C1 N1 Co1 . . 129.45(16) ?
C1 N2 N3 . . 102.70(19) ?
C2 N3 N2 . . 109.57(18) ?
C2 N3 C3 . . 130.27(19) ?
N2 N3 C3 . . 120.17(18) ?
C17 N4 C16 . . 102.98(19) ?
C17 N4 Co1 . . 124.96(16) ?
C16 N4 Co1 . . 132.05(15) ?
C16 N5 N6 . . 101.95(19) ?
C17 N6 N5 . . 110.42(18) ?
C17 N6 C18 . . 128.02(18) ?
N5 N6 C18 . . 121.55(18) ?
O4 N7 O5 . . 120.6(2) ?
O4 N7 O6 . . 119.4(2) ?
O5 N7 O6 . . 120.0(2) ?
C4 O1 H1 . . 109.5 ?
C19 O2 H2A . . 109.5 ?
Co1 O3W H1W . . 127.8 ?
Co1 O3W H2W . . 134.2 ?
H1W O3W H2W . . 96.5 ?
H3W O7W H4W . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O3W 2_676 2.0951(15) ?
Co1 O3W . 2.0952(15) y
Co1 N4 . 2.1392(19) y
Co1 N4 2_676 2.1393(19) ?
Co1 N1 2_676 2.1454(18) y
Co1 N1 . 2.1454(18) ?
C1 N2 . 1.310(3) ?
C1 N1 . 1.363(3) ?
C1 H1A . 0.9500 ?
C2 N1 . 1.329(3) ?
C2 N3 . 1.338(3) ?
C2 H2 . 0.9500 ?
C3 C9 . 1.328(3) ?
C3 N3 . 1.447(3) ?
C3 C4 . 1.515(3) ?
C4 O1 . 1.433(3) ?
C4 C5 . 1.549(4) ?
C4 H4 . 1.0000 ?
C5 C8 . 1.526(4) ?
C5 C7 . 1.534(4) ?
C5 C6 . 1.539(3) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.483(3) ?
C9 H9 . 0.9500 ?
C10 C15 . 1.404(3) ?
C10 C11 . 1.404(3) ?
C11 C12 . 1.383(3) ?
C11 Cl1 . 1.746(2) ?
C12 C13 . 1.384(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.387(3) ?
C13 Cl2 . 1.742(2) ?
C14 C15 . 1.385(3) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 N5 . 1.320(3) ?
C16 N4 . 1.365(3) ?
C16 H16 . 0.9500 ?
C17 N4 . 1.323(3) ?
C17 N6 . 1.332(3) ?
C17 H17 . 0.9500 ?
C18 C24 . 1.327(3) ?
C18 N6 . 1.443(3) ?
C18 C19 . 1.521(3) ?
C19 O2 . 1.430(3) ?
C19 C20 . 1.551(3) ?
C19 H19 . 1.0000 ?
C20 C22 . 1.531(4) ?
C20 C21 . 1.531(4) ?
C20 C23 . 1.533(4) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.483(3) ?
C24 H24 . 0.9500 ?
C25 C30 . 1.387(3) ?
C25 C26 . 1.402(3) ?
C26 C27 . 1.393(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.379(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.393(3) ?
C28 Cl4 . 1.743(2) ?
C29 C30 . 1.389(3) ?
C29 H29 . 0.9500 ?
C30 Cl3 . 1.748(2) ?
N2 N3 . 1.370(3) ?
N5 N6 . 1.365(3) ?
N7 O4 . 1.248(3) ?
N7 O5 . 1.255(3) ?
N7 O6 . 1.255(3) ?
O1 H1 . 0.8400 ?
O2 H2A . 0.8400 ?
O3W H1W . 0.8252 ?
O3W H2W . 0.8390 ?
O7W H3W . 0.8438 ?
O7W H4W . 0.8597 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O5 2_676 0.840 1.951 2.764(3) 162.86 yes
O1 H1 O6 2_676 0.840 2.563 3.129(4) 125.78 yes
O1 H1 N7 2_676 0.840 2.602 3.357(4) 150.23 yes
O2 H2A O4 . 0.840 2.003 2.812(3) 161.33 yes
O2 H2A O6 . 0.840 2.547 3.210(4) 136.61 yes
O2 H2A N7 . 0.840 2.632 3.438(3) 161.70 yes
O3W H2W O7W 2_676 0.839 2.000 2.814(3) 163.17 yes
O3W H2W O6 1_455 0.839 2.622 3.020(3) 110.54 yes
O3W H1W O7W 1_455 0.825 1.946 2.759(2) 168.18 yes
O7W H3W O1 1_655 0.844 2.000 2.797(4) 157.33 yes
O7W H4W O2 . 0.860 1.958 2.783(3) 160.61 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
C9 C3 C4 O1 139.1(2)
N3 C3 C4 O1 -46.6(3)
C9 C3 C4 C5 -97.9(3)
N3 C3 C4 C5 76.4(2)
O1 C4 C5 C8 -57.9(2)
C3 C4 C5 C8 177.7(2)
O1 C4 C5 C7 63.1(3)
C3 C4 C5 C7 -61.4(3)
O1 C4 C5 C6 -175.9(2)
C3 C4 C5 C6 59.6(3)
N3 C3 C9 C10 -176.7(2)
C4 C3 C9 C10 -2.4(4)
C3 C9 C10 C15 -47.2(4)
C3 C9 C10 C11 138.3(3)
C15 C10 C11 C12 0.7(3)
C9 C10 C11 C12 175.6(2)
C15 C10 C11 Cl1 179.61(18)
C9 C10 C11 Cl1 -5.5(3)
C10 C11 C12 C13 0.4(4)
Cl1 C11 C12 C13 -178.53(19)
C11 C12 C13 C14 -0.6(4)
C11 C12 C13 Cl2 179.91(18)
C12 C13 C14 C15 -0.4(4)
Cl2 C13 C14 C15 179.13(19)
C13 C14 C15 C10 1.6(4)
C11 C10 C15 C14 -1.7(4)
C9 C10 C15 C14 -176.3(2)
C24 C18 C19 O2 131.9(2)
N6 C18 C19 O2 -51.6(2)
C24 C18 C19 C20 -104.3(3)
N6 C18 C19 C20 72.2(3)
O2 C19 C20 C22 58.0(3)
C18 C19 C20 C22 -66.8(3)
O2 C19 C20 C21 -179.7(2)
C18 C19 C20 C21 55.5(3)
O2 C19 C20 C23 -62.6(2)
C18 C19 C20 C23 172.7(2)
N6 C18 C24 C25 179.6(2)
C19 C18 C24 C25 -4.1(4)
C18 C24 C25 C30 121.9(3)
C18 C24 C25 C26 -58.3(3)
C30 C25 C26 C27 -2.6(3)
C24 C25 C26 C27 177.6(2)
C25 C26 C27 C28 0.5(3)
C26 C27 C28 C29 1.7(3)
C26 C27 C28 Cl4 -178.88(16)
C27 C28 C29 C30 -1.6(3)
Cl4 C28 C29 C30 178.95(16)
C26 C25 C30 C29 2.7(3)
C24 C25 C30 C29 -177.5(2)
C26 C25 C30 Cl3 -178.41(17)
C24 C25 C30 Cl3 1.4(3)
C28 C29 C30 C25 -0.6(3)
C28 C29 C30 Cl3 -179.58(16)
N3 C2 N1 C1 -0.6(3)
N3 C2 N1 Co1 178.01(16)
N2 C1 N1 C2 0.1(3)
N2 C1 N1 Co1 -178.5(2)
N1 C1 N2 N3 0.4(4)
N1 C2 N3 N2 0.9(3)
N1 C2 N3 C3 -179.0(2)
C1 N2 N3 C2 -0.8(3)
C1 N2 N3 C3 179.2(2)
C9 C3 N3 C2 -131.9(3)
C4 C3 N3 C2 53.0(3)
C9 C3 N3 N2 48.2(3)
C4 C3 N3 N2 -127.0(2)
N6 C17 N4 C16 -0.3(2)
N6 C17 N4 Co1 179.87(13)
N5 C16 N4 C17 -0.3(3)
N5 C16 N4 Co1 179.47(15)
N4 C16 N5 N6 0.8(3)
N4 C17 N6 N5 0.8(2)
N4 C17 N6 C18 -177.99(19)
C16 N5 N6 C17 -0.9(2)
C16 N5 N6 C18 177.96(19)
C24 C18 N6 C17 -125.4(2)
C19 C18 N6 C17 57.8(3)
C24 C18 N6 N5 55.9(3)
C19 C18 N6 N5 -120.9(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308009
