#------------------------------------------------------------------------------
#$Date: 2016-05-18 03:59:30 +0300 (Wed, 18 May 2016) $
#$Revision: 182995 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/05/2020517.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_2020517
loop_
_publ_author_name
'Zhang, Yao'
'Li, Jie'
'Ren, Guoyu'
'Qin, Baofu'
'Ma, Haixia'
_publ_section_title
;
 Synthesis, crystal structure and antifungal activity of a divalent
 cobalt(II) complex with uniconazole
;
_journal_coeditor_code           OV3075
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616007750
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C15 H18 Cl1 N3 O1)4]'
_chemical_formula_moiety         'C60 H72 Cl6 Co N12 O4'
_chemical_formula_sum            'C60 H72 Cl6 Co N12 O4'
_chemical_formula_weight         1296.92
_chemical_name_systematic
Dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl-κN⁴)pent-1-en-3-ol]cobalt(II)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.598(4)
_cell_angle_beta                 99.037(5)
_cell_angle_gamma                104.678(4)
_cell_formula_units_Z            1
_cell_length_a                   8.909(2)
_cell_length_b                   13.332(3)
_cell_length_c                   14.920(3)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      2.40
_cell_volume                     1683.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.968
_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  0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9293
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.330
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0579
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3545
_reflns_number_total             6641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3075sup1.cif
_cod_data_source_block           I
_cod_database_code               2020517
_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   0.840
_shelx_estimated_absorpt_t_max   0.873
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 0.0000 0.5000 0.5000 0.0346(2) Uani d 1
Cl Cl1 -0.24050(11) 0.51793(8) 0.39443(7) 0.0482(3) Uani d 1
Cl Cl2 0.72737(18) 0.14441(11) -0.02690(10) 0.0952(5) Uani d 1
Cl Cl3 1.07502(19) 0.98266(12) 0.14847(12) 0.1113(6) Uani d 1
O O1 0.4456(3) 0.5350(2) 0.27237(19) 0.0515(7) Uani d 1
H H1 0.5204 0.5183 0.3008 0.077 Uiso calc 1
O O2 0.6198(3) 0.6807(2) 0.4927(2) 0.0538(8) Uani d 1
H H2 0.6436 0.6397 0.4578 0.081 Uiso calc 1
N N1 0.0543(3) 0.4148(2) 0.3900(2) 0.0384(8) Uani d 1
N N2 0.1664(4) 0.3687(2) 0.2803(2) 0.0403(8) Uani d 1
N N3 0.0143(4) 0.3099(3) 0.2595(2) 0.0538(10) Uani d 1
N N4 0.1418(4) 0.6412(2) 0.4614(2) 0.0420(8) Uani d 1
N N5 0.3428(3) 0.7410(2) 0.4133(2) 0.0390(8) Uani d 1
N N6 0.2125(4) 0.7679(3) 0.3706(2) 0.0537(10) Uani d 1
C C1 0.1878(4) 0.4289(3) 0.3582(3) 0.0404(10) Uani d 1
H H1A 0.2834 0.4746 0.3865 0.048 Uiso calc 1
C C2 -0.0467(5) 0.3417(3) 0.3272(3) 0.0532(12) Uani d 1
H H2A -0.1522 0.3155 0.3314 0.064 Uiso calc 1
C C3 0.2803(4) 0.3596(3) 0.2235(2) 0.0377(9) Uani d 1
C C4 0.3734(5) 0.4604(3) 0.1955(3) 0.0426(10) Uani d 1
H H4 0.4581 0.4447 0.1672 0.051 Uiso calc 1
C C5 0.2768(5) 0.5111(4) 0.1252(3) 0.0544(12) Uani d 1
C C6 0.1605(6) 0.5588(4) 0.1672(4) 0.0813(16) Uani d 1
H H6A 0.0757 0.5041 0.1797 0.122 Uiso calc 1
H H6B 0.1190 0.6009 0.1251 0.122 Uiso calc 1
H H6C 0.2142 0.6014 0.2229 0.122 Uiso calc 1
C C7 0.3953(7) 0.5981(4) 0.0906(4) 0.0891(18) Uani d 1
H H7A 0.4505 0.6499 0.1405 0.134 Uiso calc 1
H H7B 0.3400 0.6296 0.0447 0.134 Uiso calc 1
H H7C 0.4694 0.5692 0.0648 0.134 Uiso calc 1
C C8 0.1895(7) 0.4296(4) 0.0455(3) 0.0877(18) Uani d 1
H H8A 0.2622 0.3962 0.0234 0.132 Uiso calc 1
H H8B 0.1431 0.4628 -0.0026 0.132 Uiso calc 1
H H8C 0.1081 0.3784 0.0655 0.132 Uiso calc 1
C C9 0.2842(5) 0.2645(3) 0.1960(3) 0.0446(10) Uani d 1
H H9 0.2110 0.2095 0.2135 0.054 Uiso calc 1
C C10 0.3950(5) 0.2369(3) 0.1397(3) 0.0429(10) Uani d 1
C C11 0.5549(5) 0.2699(4) 0.1674(3) 0.0597(13) Uani d 1
H H11 0.5952 0.3124 0.2222 0.072 Uiso calc 1
C C12 0.6586(6) 0.2427(4) 0.1172(3) 0.0641(14) Uani d 1
H H12 0.7670 0.2675 0.1368 0.077 Uiso calc 1
C C13 0.5981(6) 0.1782(4) 0.0377(3) 0.0576(13) Uani d 1
C C14 0.4385(6) 0.1439(4) 0.0066(3) 0.0626(13) Uani d 1
H H14 0.3993 0.1022 -0.0487 0.075 Uiso calc 1
C C15 0.3362(5) 0.1718(3) 0.0583(3) 0.0586(13) Uani d 1
H H15 0.2278 0.1469 0.0386 0.070 Uiso calc 1
C C16 0.2958(5) 0.6663(3) 0.4665(3) 0.0423(10) Uani d 1
H H16 0.3635 0.6359 0.5025 0.051 Uiso calc 1
C C17 0.0979(5) 0.7063(3) 0.4015(3) 0.0533(12) Uani d 1
H H17 -0.0068 0.7068 0.3840 0.064 Uiso calc 1
C C18 0.4949(4) 0.7814(3) 0.3886(3) 0.0389(10) Uani d 1
C C19 0.6387(4) 0.7793(3) 0.4564(3) 0.0426(10) Uani d 1
H H19 0.7259 0.7870 0.4224 0.051 Uiso calc 1
C C20 0.6923(5) 0.8673(3) 0.5361(3) 0.0493(11) Uani d 1
C C21 0.5751(5) 0.8556(4) 0.6021(3) 0.0639(13) Uani d 1
H H21A 0.4768 0.8643 0.5714 0.096 Uiso calc 1
H H21B 0.6169 0.9076 0.6536 0.096 Uiso calc 1
H H21C 0.5580 0.7875 0.6227 0.096 Uiso calc 1
C C22 0.7145(6) 0.9735(3) 0.4991(3) 0.0764(15) Uani d 1
H H22A 0.7869 0.9797 0.4571 0.115 Uiso calc 1
H H22B 0.7558 1.0279 0.5488 0.115 Uiso calc 1
H H22C 0.6148 0.9796 0.4682 0.115 Uiso calc 1
C C23 0.8524(5) 0.8609(4) 0.5876(3) 0.0787(16) Uani d 1
H H23A 0.8407 0.7943 0.6107 0.118 Uiso calc 1
H H23B 0.8898 0.9152 0.6374 0.118 Uiso calc 1
H H23C 0.9268 0.8691 0.5467 0.118 Uiso calc 1
C C24 0.4988(5) 0.8210(3) 0.3096(3) 0.0528(12) Uani d 1
H H24 0.4030 0.8237 0.2759 0.063 Uiso calc 1
C C25 0.6417(5) 0.8614(3) 0.2700(3) 0.0476(11) Uani d 1
C C26 0.6825(5) 0.9630(4) 0.2485(3) 0.0562(12) Uani d 1
H H26 0.6192 1.0065 0.2596 0.067 Uiso calc 1
C C27 0.8155(6) 1.0017(4) 0.2107(3) 0.0624(13) Uani d 1
H H27 0.8418 1.0700 0.1960 0.075 Uiso calc 1
C C28 0.9073(5) 0.9353(4) 0.1956(3) 0.0628(14) Uani d 1
C C29 0.8699(6) 0.8344(4) 0.2133(3) 0.0682(14) Uani d 1
H H29 0.9324 0.7908 0.2007 0.082 Uiso calc 1
C C30 0.7348(5) 0.7974(4) 0.2509(3) 0.0608(13) Uani d 1
H H30 0.7073 0.7283 0.2634 0.073 Uiso calc 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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N1 2_566 . 180.0 y
N1 Co1 N4 2_566 2_566 89.07(12) ?
N1 Co1 N4 . 2_566 90.93(12) y
N1 Co1 N4 2_566 . 90.93(12) ?
N1 Co1 N4 . . 89.07(12) y
N4 Co1 N4 2_566 . 180.00(12) y
N1 Co1 Cl1 2_566 2_566 88.82(8) ?
N1 Co1 Cl1 . 2_566 91.18(8) y
N4 Co1 Cl1 2_566 2_566 90.96(9) ?
N4 Co1 Cl1 . 2_566 89.04(9) y
N1 Co1 Cl1 2_566 . 91.18(8) ?
N1 Co1 Cl1 . . 88.82(8) y
N4 Co1 Cl1 2_566 . 89.04(9) ?
N4 Co1 Cl1 . . 90.96(9) y
Cl1 Co1 Cl1 2_566 . 180.0 y
C4 O1 H1 . . 109.5 ?
C19 O2 H2 . . 109.5 ?
C1 N1 C2 . . 102.4(3) ?
C1 N1 Co1 . . 129.5(3) ?
C2 N1 Co1 . . 127.5(2) ?
C1 N2 N3 . . 109.6(3) ?
C1 N2 C3 . . 128.7(3) ?
N3 N2 C3 . . 121.7(3) ?
C2 N3 N2 . . 102.1(3) ?
C16 N4 C17 . . 101.9(3) ?
C16 N4 Co1 . . 126.1(3) ?
C17 N4 Co1 . . 128.8(3) ?
C16 N5 N6 . . 108.6(3) ?
C16 N5 C18 . . 130.0(3) ?
N6 N5 C18 . . 120.8(3) ?
C17 N6 N5 . . 102.5(3) ?
N1 C1 N2 . . 110.5(4) ?
N1 C1 H1A . . 124.7 ?
N2 C1 H1A . . 124.7 ?
N3 C2 N1 . . 115.4(4) ?
N3 C2 H2A . . 122.3 ?
N1 C2 H2A . . 122.3 ?
C9 C3 N2 . . 116.9(3) ?
C9 C3 C4 . . 126.8(3) ?
N2 C3 C4 . . 116.0(3) ?
O1 C4 C3 . . 111.5(3) ?
O1 C4 C5 . . 108.5(3) ?
C3 C4 C5 . . 114.5(3) ?
O1 C4 H4 . . 107.3 ?
C3 C4 H4 . . 107.3 ?
C5 C4 H4 . . 107.3 ?
C8 C5 C7 . . 109.0(4) ?
C8 C5 C6 . . 110.4(4) ?
C7 C5 C6 . . 108.7(4) ?
C8 C5 C4 . . 109.0(4) ?
C7 C5 C4 . . 106.9(4) ?
C6 C5 C4 . . 112.6(3) ?
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 . . 126.1(4) ?
C3 C9 H9 . . 117.0 ?
C10 C9 H9 . . 117.0 ?
C11 C10 C15 . . 118.1(4) ?
C11 C10 C9 . . 121.9(4) ?
C15 C10 C9 . . 119.9(4) ?
C10 C11 C12 . . 122.5(4) ?
C10 C11 H11 . . 118.7 ?
C12 C11 H11 . . 118.7 ?
C13 C12 C11 . . 118.3(5) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C12 C13 C14 . . 121.3(4) ?
C12 C13 Cl2 . . 118.8(4) ?
C14 C13 Cl2 . . 119.8(4) ?
C13 C14 C15 . . 119.4(4) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C10 . . 120.3(4) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
N4 C16 N5 . . 111.4(3) ?
N4 C16 H16 . . 124.3 ?
N5 C16 H16 . . 124.3 ?
N6 C17 N4 . . 115.5(4) ?
N6 C17 H17 . . 122.2 ?
N4 C17 H17 . . 122.2 ?
C24 C18 N5 . . 117.6(4) ?
C24 C18 C19 . . 124.7(3) ?
N5 C18 C19 . . 117.6(3) ?
O2 C19 C18 . . 111.6(3) ?
O2 C19 C20 . . 109.0(3) ?
C18 C19 C20 . . 115.8(3) ?
O2 C19 H19 . . 106.6 ?
C18 C19 H19 . . 106.6 ?
C20 C19 H19 . . 106.6 ?
C22 C20 C21 . . 110.1(4) ?
C22 C20 C23 . . 108.4(4) ?
C21 C20 C23 . . 109.1(3) ?
C22 C20 C19 . . 110.0(3) ?
C21 C20 C19 . . 111.8(3) ?
C23 C20 C19 . . 107.3(3) ?
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 . . 125.9(4) ?
C18 C24 H24 . . 117.1 ?
C25 C24 H24 . . 117.1 ?
C30 C25 C26 . . 118.2(4) ?
C30 C25 C24 . . 120.6(4) ?
C26 C25 C24 . . 121.1(4) ?
C25 C26 C27 . . 121.7(4) ?
C25 C26 H26 . . 119.1 ?
C27 C26 H26 . . 119.1 ?
C28 C27 C26 . . 117.7(4) ?
C28 C27 H27 . . 121.2 ?
C26 C27 H27 . . 121.2 ?
C29 C28 C27 . . 122.8(4) ?
C29 C28 Cl3 . . 118.9(4) ?
C27 C28 Cl3 . . 118.3(4) ?
C28 C29 C30 . . 118.2(4) ?
C28 C29 H29 . . 120.9 ?
C30 C29 H29 . . 120.9 ?
C25 C30 C29 . . 121.3(4) ?
C25 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
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 N1 2_566 2.124(3) ?
Co1 N1 . 2.124(3) y
Co1 N4 2_566 2.152(3) ?
Co1 N4 . 2.152(3) y
Co1 Cl1 2_566 2.5250(11) ?
Co1 Cl1 . 2.5250(11) y
Cl2 C13 . 1.737(4) ?
Cl3 C28 . 1.742(4) ?
O1 C4 . 1.421(5) ?
O1 H1 . 0.8200 ?
O2 C19 . 1.433(4) ?
O2 H2 . 0.8200 ?
N1 C1 . 1.323(4) ?
N1 C2 . 1.347(5) ?
N2 C1 . 1.329(4) ?
N2 N3 . 1.359(4) ?
N2 C3 . 1.444(4) ?
N3 C2 . 1.315(5) ?
N4 C16 . 1.316(4) ?
N4 C17 . 1.366(5) ?
N5 C16 . 1.338(4) ?
N5 N6 . 1.374(4) ?
N5 C18 . 1.441(4) ?
N6 C17 . 1.304(5) ?
C1 H1A . 0.9300 ?
C2 H2A . 0.9300 ?
C3 C9 . 1.318(5) ?
C3 C4 . 1.511(5) ?
C4 C5 . 1.548(5) ?
C4 H4 . 0.9800 ?
C5 C8 . 1.523(6) ?
C5 C7 . 1.534(6) ?
C5 C6 . 1.536(6) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.490(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.367(6) ?
C10 C15 . 1.393(6) ?
C11 C12 . 1.379(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.368(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.372(6) ?
C14 C15 . 1.387(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C24 . 1.323(5) ?
C18 C19 . 1.509(5) ?
C19 C20 . 1.544(6) ?
C19 H19 . 0.9800 ?
C20 C22 . 1.529(5) ?
C20 C21 . 1.531(5) ?
C20 C23 . 1.536(6) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 C25 . 1.479(5) ?
C24 H24 . 0.9300 ?
C25 C30 . 1.379(6) ?
C25 C26 . 1.383(5) ?
C26 C27 . 1.387(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.379(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.356(6) ?
C29 C30 . 1.397(6) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
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 Cl1 1_655 0.820 2.358 3.157(3) 164.80 yes
O2 H2 Cl1 1_655 0.820 2.358 3.154(3) 164.03 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
C1 N2 N3 C2 1.4(4)
C3 N2 N3 C2 179.8(3)
C16 N5 N6 C17 -0.3(4)
C18 N5 N6 C17 171.7(4)
C2 N1 C1 N2 0.9(4)
Co1 N1 C1 N2 -170.8(2)
N3 N2 C1 N1 -1.5(5)
C3 N2 C1 N1 -179.8(3)
N2 N3 C2 N1 -0.9(5)
C1 N1 C2 N3 0.0(5)
Co1 N1 C2 N3 171.9(3)
C1 N2 C3 C9 132.0(4)
N3 N2 C3 C9 -46.0(5)
C1 N2 C3 C4 -52.7(5)
N3 N2 C3 C4 129.2(4)
C9 C3 C4 O1 -132.8(4)
N2 C3 C4 O1 52.6(4)
C9 C3 C4 C5 103.6(5)
N2 C3 C4 C5 -71.1(4)
O1 C4 C5 C8 -176.0(4)
C3 C4 C5 C8 -50.8(5)
O1 C4 C5 C7 66.2(4)
C3 C4 C5 C7 -168.6(4)
O1 C4 C5 C6 -53.1(5)
C3 C4 C5 C6 72.1(5)
N2 C3 C9 C10 -177.9(4)
C4 C3 C9 C10 7.4(7)
C3 C9 C10 C11 58.2(6)
C3 C9 C10 C15 -124.7(5)
C15 C10 C11 C12 1.2(7)
C9 C10 C11 C12 178.2(4)
C10 C11 C12 C13 -1.5(7)
C11 C12 C13 C14 2.1(7)
C11 C12 C13 Cl2 179.3(3)
C12 C13 C14 C15 -2.4(7)
Cl2 C13 C14 C15 -179.6(3)
C13 C14 C15 C10 2.0(7)
C11 C10 C15 C14 -1.4(6)
C9 C10 C15 C14 -178.6(4)
C17 N4 C16 N5 -0.3(5)
Co1 N4 C16 N5 161.1(2)
N6 N5 C16 N4 0.4(5)
C18 N5 C16 N4 -170.6(4)
N5 N6 C17 N4 0.1(5)
C16 N4 C17 N6 0.1(5)
Co1 N4 C17 N6 -160.6(3)
C16 N5 C18 C24 152.5(4)
N6 N5 C18 C24 -17.6(5)
C16 N5 C18 C19 -29.8(6)
N6 N5 C18 C19 160.1(3)
C24 C18 C19 O2 -136.8(4)
N5 C18 C19 O2 45.7(4)
C24 C18 C19 C20 97.8(5)
N5 C18 C19 C20 -79.7(4)
O2 C19 C20 C22 179.6(3)
C18 C19 C20 C22 -53.6(5)
O2 C19 C20 C21 -57.7(4)
C18 C19 C20 C21 69.1(4)
O2 C19 C20 C23 61.8(4)
C18 C19 C20 C23 -171.4(3)
N5 C18 C24 C25 -176.8(4)
C19 C18 C24 C25 5.7(7)
C18 C24 C25 C30 60.1(7)
C18 C24 C25 C26 -122.0(5)
C30 C25 C26 C27 -1.6(7)
C24 C25 C26 C27 -179.5(4)
C25 C26 C27 C28 -0.4(7)
C26 C27 C28 C29 2.3(8)
C26 C27 C28 Cl3 -179.9(3)
C27 C28 C29 C30 -2.0(8)
Cl3 C28 C29 C30 -179.9(4)
C26 C25 C30 C29 1.9(7)
C24 C25 C30 C29 179.8(4)
C28 C29 C30 C25 -0.1(8)

_cod_database_fobs_code 2020517
