#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/51/2225176.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_2225176
loop_
_publ_author_name
'Akkurt, Mehmet'
'Yalçın, Şerife Pınar'
'Şireci, Nihat'
'Küçükbay, Hasan'
'Tahir, M. Nawaz'
_publ_section_title
;Dichloridobis[5-nitro-1-trimethylsilylmethyl-1H-benzimidazole-κN³]cobalt(II)
 N,N-dimethylformamide solvate
;
_journal_coeditor_code           BT5186
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m253
_journal_page_last               m254
_journal_paper_doi               10.1107/S1600536810003922
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co Cl2 (C11 H15 N3 O2 Si)2], C3 H7 N O'
_chemical_formula_moiety         'C22 H30 Cl2 Co N6 O4 Si2, C3 H7 N O'
_chemical_formula_sum            'C25 H37 Cl2 Co N7 O5 Si2'
_chemical_formula_weight         701.63
_chemical_name_systematic
;
Dichloridobis[5-nitro-1-trimethylsilylmethyl-1H-benzimidazole-
κN³]cobalt(II) N,N-dimethylformamide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                106.041(2)
_cell_angle_beta                 107.408(2)
_cell_angle_gamma                99.040(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8982(4)
_cell_length_b                   11.6936(5)
_cell_length_c                   15.9293(6)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    100
_cell_measurement_theta_max      51.0
_cell_measurement_theta_min      5.4
_cell_volume                     1631.97(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Brruker APEXII QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         ImuS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30895
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                5342
_reflns_number_total             8851
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5186.cif
_cod_data_source_block           I
_cod_database_code               2225176
_cod_database_fobs_code          2225176
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.38557(4) 0.69835(4) 0.77352(3) 0.01940(10) Uani . . 1.000
Cl Cl1 0.23442(8) 0.51641(7) 0.74255(6) 0.0299(2) Uani . . 1.000
Cl Cl2 0.28764(9) 0.80333(7) 0.68299(5) 0.0305(3) Uani . . 1.000
Si Si1 0.80522(9) 0.66034(8) 0.52977(6) 0.0220(3) Uani . . 1.000
Si Si2 0.76085(9) 0.79463(8) 1.19186(6) 0.0242(3) Uani . . 1.000
O O1 0.6900(3) 0.3815(2) 0.93714(16) 0.0374(8) Uani . . 1.000
O O2 0.9030(3) 0.3653(2) 0.93302(19) 0.0490(10) Uani . . 1.000
O O3 -0.0582(2) 0.8517(2) 0.90291(16) 0.0357(8) Uani . . 1.000
O O4 -0.0395(2) 0.8620(2) 1.04422(17) 0.0393(8) Uani . . 1.000
N N1 0.5723(3) 0.6770(2) 0.75277(16) 0.0202(8) Uani . . 1.000
N N2 0.7576(3) 0.7092(2) 0.70128(16) 0.0210(8) Uani . . 1.000
N N3 0.7937(3) 0.4046(2) 0.91233(19) 0.0310(9) Uani . . 1.000
N N4 0.4540(2) 0.7981(2) 0.91071(16) 0.0183(7) Uani . . 1.000
N N5 0.6010(2) 0.8884(2) 1.06061(15) 0.0172(7) Uani . . 1.000
N N6 0.0135(3) 0.8609(2) 0.98339(19) 0.0264(8) Uani . . 1.000
C C1 0.6695(3) 0.6074(3) 0.78068(19) 0.0206(9) Uani . . 1.000
C C2 0.6672(3) 0.5322(3) 0.8338(2) 0.0239(9) Uani . . 1.000
C C3 0.7870(3) 0.4827(3) 0.8532(2) 0.0240(10) Uani . . 1.000
C C4 0.9025(3) 0.5029(3) 0.8219(2) 0.0262(10) Uani . . 1.000
C C5 0.9033(3) 0.5751(3) 0.7674(2) 0.0249(10) Uani . . 1.000
C C6 0.7850(3) 0.6276(3) 0.74777(19) 0.0209(9) Uani . . 1.000
C C7 0.6315(3) 0.7364(3) 0.70664(19) 0.0211(9) Uani . . 1.000
C C8 0.8477(3) 0.7615(3) 0.6555(2) 0.0233(9) Uani . . 1.000
C C9 0.8366(4) 0.5082(3) 0.5292(2) 0.0316(11) Uani . . 1.000
C C10 0.9278(3) 0.7459(3) 0.4868(2) 0.0286(10) Uani . . 1.000
C C11 0.6093(3) 0.6419(3) 0.4624(2) 0.0301(11) Uani . . 1.000
C C12 0.3698(3) 0.8356(3) 0.96419(19) 0.0173(9) Uani . . 1.000
C C13 0.2206(3) 0.8261(3) 0.9372(2) 0.0190(9) Uani . . 1.000
C C14 0.1713(3) 0.8717(3) 1.0084(2) 0.0215(9) Uani . . 1.000
C C15 0.2602(3) 0.9252(3) 1.1030(2) 0.0221(9) Uani . . 1.000
C C16 0.4089(3) 0.9373(3) 1.1298(2) 0.0206(9) Uani . . 1.000
C C17 0.4614(3) 0.8913(3) 1.05910(19) 0.0167(8) Uani . . 1.000
C C18 0.5901(3) 0.8324(3) 0.97189(19) 0.0176(8) Uani . . 1.000
C C19 0.7347(3) 0.9258(3) 1.14482(19) 0.0204(9) Uani . . 1.000
C C20 0.6391(3) 0.7803(3) 1.2593(2) 0.0302(11) Uani . . 1.000
C C21 0.9569(4) 0.8365(4) 1.2669(3) 0.0517(16) Uani . . 1.000
C C22 0.7128(4) 0.6516(3) 1.0898(2) 0.0424(14) Uani . . 1.000
O O5 0.3510(3) 1.0259(2) 0.34832(19) 0.0470(10) Uani . . 1.000
N N7 0.3118(3) 0.8861(2) 0.41855(17) 0.0256(8) Uani . . 1.000
C C23 0.3349(4) 0.9199(4) 0.3519(3) 0.0478(16) Uani . . 1.000
C C24 0.2906(4) 0.9746(4) 0.4965(3) 0.0484(14) Uani . . 1.000
C C25 0.2834(4) 0.7605(3) 0.4171(3) 0.0472(14) Uani . . 1.000
H H2 0.58920 0.51540 0.85550 0.0290 Uiso calc R 1.000
H H4 0.98130 0.46640 0.83840 0.0310 Uiso calc R 1.000
H H5 0.98000 0.58890 0.74420 0.0300 Uiso calc R 1.000
H H7 0.58970 0.79200 0.68020 0.0250 Uiso calc R 1.000
H H8A 0.95250 0.77410 0.69220 0.0280 Uiso calc R 1.000
H H8B 0.83170 0.84310 0.65610 0.0280 Uiso calc R 1.000
H H9A 0.81830 0.45610 0.46500 0.0470 Uiso calc R 1.000
H H9B 0.76970 0.46860 0.55370 0.0470 Uiso calc R 1.000
H H9C 0.93820 0.51920 0.56880 0.0470 Uiso calc R 1.000
H H10A 1.03020 0.76020 0.52660 0.0430 Uiso calc R 1.000
H H10B 0.90560 0.82520 0.48890 0.0430 Uiso calc R 1.000
H H10C 0.91240 0.69750 0.42220 0.0430 Uiso calc R 1.000
H H11A 0.59310 0.72290 0.46410 0.0450 Uiso calc R 1.000
H H11B 0.54730 0.60370 0.49030 0.0450 Uiso calc R 1.000
H H11C 0.58410 0.58930 0.39730 0.0450 Uiso calc R 1.000
H H13 0.15650 0.79030 0.87350 0.0230 Uiso calc R 1.000
H H15 0.21820 0.95320 1.14870 0.0270 Uiso calc R 1.000
H H16 0.47250 0.97530 1.19340 0.0250 Uiso calc R 1.000
H H18 0.67190 0.81890 0.95490 0.0210 Uiso calc R 1.000
H H19A 0.72860 0.99600 1.19400 0.0250 Uiso calc R 1.000
H H19B 0.82100 0.95400 1.12940 0.0250 Uiso calc R 1.000
H H20A 0.65820 0.71800 1.28850 0.0450 Uiso calc R 1.000
H H20B 0.53650 0.75540 1.21700 0.0450 Uiso calc R 1.000
H H20C 0.65840 0.85980 1.30800 0.0450 Uiso calc R 1.000
H H21A 0.97770 0.76980 1.29050 0.0780 Uiso calc R 1.000
H H21B 0.97900 0.91240 1.31980 0.0780 Uiso calc R 1.000
H H21C 1.01770 0.84960 1.23020 0.0780 Uiso calc R 1.000
H H22A 0.77640 0.66230 1.05430 0.0640 Uiso calc R 1.000
H H22B 0.61020 0.63470 1.04940 0.0640 Uiso calc R 1.000
H H22C 0.72650 0.58240 1.11190 0.0640 Uiso calc R 1.000
H H23 0.33990 0.85760 0.30080 0.0580 Uiso calc R 1.000
H H24A 0.33100 1.05880 0.50050 0.0720 Uiso calc R 1.000
H H24B 0.34120 0.96270 0.55530 0.0720 Uiso calc R 1.000
H H24C 0.18560 0.96110 0.48560 0.0720 Uiso calc R 1.000
H H25A 0.18070 0.73140 0.40970 0.0710 Uiso calc R 1.000
H H25B 0.34760 0.75680 0.47610 0.0710 Uiso calc R 1.000
H H25C 0.30270 0.70800 0.36470 0.0710 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Co1 Cl2 . . . 112.94(4) no
Cl1 Co1 N1 . . . 111.06(8) no
Cl1 Co1 N4 . . . 110.18(7) no
Cl2 Co1 N1 . . . 106.74(7) no
Cl2 Co1 N4 . . . 111.81(7) no
N1 Co1 N4 . . . 103.67(9) no
C8 Si1 C9 . . . 108.71(15) no
C8 Si1 C10 . . . 105.46(15) no
C8 Si1 C11 . . . 107.76(14) no
C9 Si1 C10 . . . 113.60(17) no
C9 Si1 C11 . . . 109.95(17) no
C10 Si1 C11 . . . 111.09(15) no
C19 Si2 C20 . . . 108.88(15) no
C19 Si2 C21 . . . 106.02(18) no
C19 Si2 C22 . . . 107.56(14) no
C20 Si2 C21 . . . 111.80(17) no
C20 Si2 C22 . . . 110.98(17) no
C21 Si2 C22 . . . 111.36(19) no
Co1 N1 C1 . . . 132.6(2) no
Co1 N1 C7 . . . 122.7(2) no
C1 N1 C7 . . . 104.7(3) no
C6 N2 C7 . . . 107.3(3) no
C6 N2 C8 . . . 127.5(3) no
C7 N2 C8 . . . 125.2(3) no
O1 N3 O2 . . . 123.7(3) no
O1 N3 C3 . . . 118.3(3) no
O2 N3 C3 . . . 118.0(3) no
Co1 N4 C12 . . . 128.49(18) no
Co1 N4 C18 . . . 126.50(19) no
C12 N4 C18 . . . 104.7(2) no
C17 N5 C18 . . . 107.4(2) no
C17 N5 C19 . . . 126.3(2) no
C18 N5 C19 . . . 125.9(2) no
O3 N6 O4 . . . 123.7(3) no
O3 N6 C14 . . . 118.2(3) no
O4 N6 C14 . . . 118.1(3) no
C24 N7 C25 . . . 114.4(3) no
C23 N7 C24 . . . 120.3(3) no
C23 N7 C25 . . . 124.7(3) no
N1 C1 C6 . . . 108.8(3) no
N1 C1 C2 . . . 130.4(3) no
C2 C1 C6 . . . 120.8(3) no
C1 C2 C3 . . . 115.2(3) no
N3 C3 C2 . . . 118.0(3) no
N3 C3 C4 . . . 117.5(3) no
C2 C3 C4 . . . 124.6(3) no
C3 C4 C5 . . . 120.3(3) no
C4 C5 C6 . . . 116.4(3) no
N2 C6 C1 . . . 106.2(3) no
N2 C6 C5 . . . 131.0(3) no
C1 C6 C5 . . . 122.7(3) no
N1 C7 N2 . . . 113.0(3) no
Si1 C8 N2 . . . 113.4(2) no
C13 C12 C17 . . . 120.4(3) no
N4 C12 C17 . . . 109.3(3) no
N4 C12 C13 . . . 130.3(3) no
C12 C13 C14 . . . 115.7(3) no
N6 C14 C13 . . . 117.6(3) no
N6 C14 C15 . . . 117.7(3) no
C13 C14 C15 . . . 124.7(3) no
C14 C15 C16 . . . 119.8(3) no
C15 C16 C17 . . . 116.7(3) no
N5 C17 C12 . . . 105.2(2) no
N5 C17 C16 . . . 132.0(3) no
C12 C17 C16 . . . 122.8(3) no
N4 C18 N5 . . . 113.3(3) no
Si2 C19 N5 . . . 112.1(2) no
C1 C2 H2 . . . 122.00 no
C3 C2 H2 . . . 122.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C6 C5 H5 . . . 122.00 no
C4 C5 H5 . . . 122.00 no
N1 C7 H7 . . . 124.00 no
N2 C7 H7 . . . 123.00 no
Si1 C8 H8A . . . 109.00 no
H8A C8 H8B . . . 108.00 no
Si1 C8 H8B . . . 109.00 no
N2 C8 H8A . . . 109.00 no
N2 C8 H8B . . . 109.00 no
Si1 C9 H9A . . . 110.00 no
Si1 C9 H9B . . . 109.00 no
Si1 C9 H9C . . . 110.00 no
H9B C9 H9C . . . 109.00 no
H9A C9 H9B . . . 109.00 no
H9A C9 H9C . . . 110.00 no
Si1 C10 H10B . . . 109.00 no
H10A C10 H10C . . . 109.00 no
Si1 C10 H10C . . . 109.00 no
H10A C10 H10B . . . 110.00 no
Si1 C10 H10A . . . 109.00 no
H10B C10 H10C . . . 109.00 no
Si1 C11 H11C . . . 109.00 no
H11A C11 H11C . . . 110.00 no
H11B C11 H11C . . . 109.00 no
H11A C11 H11B . . . 109.00 no
Si1 C11 H11A . . . 109.00 no
Si1 C11 H11B . . . 109.00 no
C14 C13 H13 . . . 122.00 no
C12 C13 H13 . . . 122.00 no
C14 C15 H15 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C17 C16 H16 . . . 122.00 no
C15 C16 H16 . . . 122.00 no
N4 C18 H18 . . . 123.00 no
N5 C18 H18 . . . 123.00 no
Si2 C19 H19A . . . 109.00 no
H19A C19 H19B . . . 108.00 no
Si2 C19 H19B . . . 109.00 no
N5 C19 H19A . . . 109.00 no
N5 C19 H19B . . . 109.00 no
Si2 C20 H20A . . . 109.00 no
Si2 C20 H20B . . . 109.00 no
Si2 C20 H20C . . . 109.00 no
H20B C20 H20C . . . 110.00 no
H20A C20 H20B . . . 109.00 no
H20A C20 H20C . . . 109.00 no
Si2 C21 H21B . . . 109.00 no
H21A C21 H21C . . . 110.00 no
Si2 C21 H21C . . . 109.00 no
H21A C21 H21B . . . 109.00 no
Si2 C21 H21A . . . 109.00 no
H21B C21 H21C . . . 109.00 no
Si2 C22 H22C . . . 109.00 no
H22A C22 H22C . . . 109.00 no
H22B C22 H22C . . . 110.00 no
H22A C22 H22B . . . 109.00 no
Si2 C22 H22A . . . 109.00 no
Si2 C22 H22B . . . 109.00 no
O5 C23 N7 . . . 126.4(4) no
O5 C23 H23 . . . 117.00 no
N7 C23 H23 . . . 117.00 no
N7 C24 H24A . . . 109.00 no
N7 C24 H24B . . . 109.00 no
N7 C24 H24C . . . 109.00 no
H24A C24 H24B . . . 109.00 no
H24A C24 H24C . . . 110.00 no
H24B C24 H24C . . . 109.00 no
N7 C25 H25A . . . 109.00 no
N7 C25 H25B . . . 109.00 no
N7 C25 H25C . . . 110.00 no
H25A C25 H25B . . . 109.00 no
H25A C25 H25C . . . 109.00 no
H25B C25 H25C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Cl1 . . 2.2330(10) no
Co1 Cl2 . . 2.2455(9) no
Co1 N1 . . 2.013(3) no
Co1 N4 . . 2.013(2) no
Si1 C8 . . 1.902(3) no
Si1 C9 . . 1.852(4) no
Si1 C10 . . 1.854(3) no
Si1 C11 . . 1.859(3) no
Si2 C19 . . 1.904(4) no
Si2 C20 . . 1.856(3) no
Si2 C21 . . 1.851(4) no
Si2 C22 . . 1.858(3) no
O1 N3 . . 1.224(4) no
O2 N3 . . 1.232(4) no
O3 N6 . . 1.231(4) no
O4 N6 . . 1.230(4) no
O5 C23 . . 1.244(5) no
N1 C1 . . 1.406(4) no
N1 C7 . . 1.333(4) no
N2 C7 . . 1.356(4) no
N2 C8 . . 1.472(4) no
N2 C6 . . 1.373(4) no
N3 C3 . . 1.477(4) no
N4 C12 . . 1.395(4) no
N4 C18 . . 1.324(4) no
N5 C18 . . 1.346(4) no
N5 C19 . . 1.474(4) no
N5 C17 . . 1.381(4) no
N6 C14 . . 1.467(4) no
N7 C25 . . 1.444(5) no
N7 C23 . . 1.298(5) no
N7 C24 . . 1.473(5) no
C1 C6 . . 1.407(4) no
C1 C2 . . 1.381(5) no
C2 C3 . . 1.390(5) no
C3 C4 . . 1.390(4) no
C4 C5 . . 1.369(5) no
C5 C6 . . 1.400(5) no
C12 C13 . . 1.386(4) no
C12 C17 . . 1.408(4) no
C13 C14 . . 1.374(4) no
C14 C15 . . 1.396(4) no
C15 C16 . . 1.376(4) no
C16 C17 . . 1.390(4) no
C2 H2 . . 0.9500 no
C4 H4 . . 0.9500 no
C5 H5 . . 0.9500 no
C7 H7 . . 0.9500 no
C8 H8B . . 0.9900 no
C8 H8A . . 0.9900 no
C9 H9A . . 0.9800 no
C9 H9B . . 0.9800 no
C9 H9C . . 0.9800 no
C10 H10A . . 0.9800 no
C10 H10B . . 0.9800 no
C10 H10C . . 0.9800 no
C11 H11B . . 0.9800 no
C11 H11C . . 0.9800 no
C11 H11A . . 0.9800 no
C13 H13 . . 0.9500 no
C15 H15 . . 0.9500 no
C16 H16 . . 0.9500 no
C18 H18 . . 0.9500 no
C19 H19B . . 0.9900 no
C19 H19A . . 0.9900 no
C20 H20A . . 0.9800 no
C20 H20B . . 0.9800 no
C20 H20C . . 0.9800 no
C21 H21A . . 0.9800 no
C21 H21B . . 0.9800 no
C21 H21C . . 0.9800 no
C22 H22B . . 0.9800 no
C22 H22C . . 0.9800 no
C22 H22A . . 0.9800 no
C23 H23 . . 0.9500 no
C24 H24A . . 0.9800 no
C24 H24B . . 0.9800 no
C24 H24C . . 0.9800 no
C25 H25A . . 0.9800 no
C25 H25B . . 0.9800 no
C25 H25C . . 0.9800 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Co1 H2 3.4200 . . no
Co1 H13 3.2900 . . no
Cl1 N4 3.484(3) . . no
Cl1 C5 3.564(3) . 1_455 no
Cl2 N1 3.420(3) . . no
Cl2 C7 3.546(3) . . no
Cl1 H5 2.7900 . 1_455 no
Cl1 H22C 2.8200 . 2_667 no
Cl1 H10C 2.8600 . 2_666 no
Cl1 H20A 3.0600 . 2_667 no
Cl2 H7 3.0300 . . no
Cl2 H10A 2.8400 . 1_455 no
Cl2 H9A 3.0700 . 2_666 no
Cl2 H16 2.9400 . 2_677 no
Cl2 H19A 2.6700 . 2_677 no
Si2 O4 3.657(2) . 1_655 no
O1 C22 3.338(4) . . no
O1 C12 3.399(4) . 2_667 no
O1 C17 3.329(4) . 2_667 no
O2 C14 3.208(4) . 2_667 no
O2 O4 3.223(4) . 2_667 no
O2 O2 3.178(4) . 2_767 no
O2 C15 3.335(4) . 2_667 no
O3 C5 3.245(4) . 1_455 no
O3 C1 3.253(4) . 1_455 no
O3 O4 3.129(3) . 2_577 no
O3 N2 3.000(3) . 1_455 no
O3 C7 3.413(4) . 1_455 no
O3 C6 2.869(4) . 1_455 no
O3 N6 3.234(4) . 2_577 no
O4 O3 3.129(3) . 2_577 no
O4 Si2 3.657(2) . 1_455 no
O4 O2 3.223(4) . 2_667 no
O4 C19 3.182(4) . 1_455 no
O5 C8 3.406(4) . 2_676 no
O5 C7 3.132(4) . 2_676 no
O1 H2 2.4500 . . no
O1 H20B 2.6500 . 2_667 no
O2 H4 2.3800 . . no
O3 H13 2.4800 . . no
O4 H18 2.6800 . 1_455 no
O4 H19B 2.3800 . 1_455 no
O4 H15 2.4600 . . no
O4 H22A 2.8000 . 1_455 no
O4 H21C 2.8900 . 1_455 no
O5 H8B 2.5400 . 2_676 no
O5 H7 2.3200 . 2_676 no
O5 H24A 2.4200 . . no
O5 H15 2.8700 . 1_554 no
N1 N4 3.166(3) . . no
N1 Cl2 3.420(3) . . no
N1 N2 2.243(4) . . no
N1 C18 3.397(4) . . no
N2 O3 3.000(3) . 1_655 no
N2 N1 2.243(4) . . no
N4 N5 2.231(3) . . no
N4 Cl1 3.484(3) . . no
N4 N1 3.166(3) . . no
N5 N4 2.231(3) . . no
N5 C12 3.337(4) . 2_677 no
N6 O3 3.234(4) . 2_577 no
N6 N6 3.216(4) . 2_577 no
N5 H22B 2.9400 . . no
C1 O3 3.253(4) . 1_655 no
C5 C9 3.485(4) . . no
C5 Cl1 3.564(3) . 1_655 no
C5 O3 3.245(4) . 1_655 no
C6 C9 3.596(4) . . no
C6 O3 2.869(4) . 1_655 no
C7 O5 3.132(4) . 2_676 no
C7 O3 3.413(4) . 1_655 no
C8 O5 3.406(4) . 2_676 no
C9 C6 3.596(4) . . no
C9 C25 3.597(5) . 2_666 no
C9 C5 3.485(4) . . no
C12 O1 3.399(4) . 2_667 no
C12 N5 3.337(4) . 2_677 no
C12 C17 3.532(5) . 2_677 no
C13 C19 3.515(5) . 2_677 no
C14 O2 3.208(4) . 2_667 no
C15 O2 3.335(4) . 2_667 no
C16 C18 3.506(5) . 2_677 no
C17 C18 3.492(5) . 2_677 no
C17 O1 3.329(4) . 2_667 no
C17 C12 3.532(5) . 2_677 no
C18 C22 3.333(5) . . no
C18 C16 3.506(5) . 2_677 no
C18 C17 3.492(5) . 2_677 no
C19 C13 3.515(5) . 2_677 no
C19 O4 3.182(4) . 1_655 no
C21 C23 3.446(6) . 1_656 no
C22 O1 3.338(4) . . no
C22 C18 3.333(5) . . no
C23 C21 3.446(6) . 1_454 no
C23 C24 3.557(6) . 2_676 no
C24 C23 3.557(6) . 2_676 no
C25 C9 3.597(5) . 2_666 no
C5 H13 2.9300 . 1_655 no
C5 H8A 2.9400 . . no
C5 H9B 3.0600 . . no
C6 H9B 3.0800 . . no
C8 H5 3.0100 . . no
C9 H9C 3.0900 . 2_766 no
C9 H5 3.0900 . . no
C13 H19B 3.0800 . 2_677 no
C16 H20B 3.0800 . . no
C16 H19A 2.9200 . . no
C18 H22B 2.9100 . . no
C19 H16 3.0200 . . no
C23 H24B 3.0000 . 2_676 no
C23 H21C 2.9900 . 1_454 no
C24 H20C 3.0200 . 2_677 no
C25 H11A 3.0600 . . no
C25 H9B 2.8400 . 2_666 no
H2 O1 2.4500 . . no
H2 Co1 3.4200 . . no
H4 O2 2.3800 . . no
H5 H13 2.5900 . 1_655 no
H5 H9C 2.5700 . . no
H5 Cl1 2.7900 . 1_655 no
H5 C8 3.0100 . . no
H5 C9 3.0900 . . no
H5 H8A 2.5500 . . no
H7 Cl2 3.0300 . . no
H7 H8B 2.5400 . . no
H7 O5 2.3200 . 2_676 no
H8A C5 2.9400 . . no
H8A H5 2.5500 . . no
H8B H7 2.5400 . . no
H8B O5 2.5400 . 2_676 no
H9A Cl2 3.0700 . 2_666 no
H9B C5 3.0600 . . no
H9B C6 3.0800 . . no
H9B C25 2.8400 . 2_666 no
H9B H25B 2.5600 . 2_666 no
H9C H5 2.5700 . . no
H9C C9 3.0900 . 2_766 no
H10A Cl2 2.8400 . 1_655 no
H10C Cl1 2.8600 . 2_666 no
H11A H24A 2.4000 . 2_676 no
H11A C25 3.0600 . . no
H11A H25B 2.5800 . . no
H11B H11B 2.5900 . 2_666 no
H13 C5 2.9300 . 1_455 no
H13 Co1 3.2900 . . no
H13 O3 2.4800 . . no
H13 H5 2.5900 . 1_455 no
H15 O5 2.8700 . 1_556 no
H15 O4 2.4600 . . no
H16 Cl2 2.9400 . 2_677 no
H16 C19 3.0200 . . no
H16 H19A 2.5100 . . no
H18 O4 2.6800 . 1_655 no
H19A H16 2.5100 . . no
H19A C16 2.9200 . . no
H19A Cl2 2.6700 . 2_677 no
H19B O4 2.3800 . 1_655 no
H19B C13 3.0800 . 2_677 no
H20A Cl1 3.0600 . 2_667 no
H20B C16 3.0800 . . no
H20B O1 2.6500 . 2_667 no
H20C C24 3.0200 . 2_677 no
H20C H24B 2.5600 . 2_677 no
H21A H25A 2.5100 . 1_656 no
H21C O4 2.8900 . 1_655 no
H21C C23 2.9900 . 1_656 no
H22A O4 2.8000 . 1_655 no
H22B N5 2.9400 . . no
H22B C18 2.9100 . . no
H22C Cl1 2.8200 . 2_667 no
H23 H25C 2.2900 . . no
H24A O5 2.4200 . . no
H24A H11A 2.4000 . 2_676 no
H24B H25B 2.4100 . . no
H24B C23 3.0000 . 2_676 no
H24B H20C 2.5600 . 2_677 no
H25A H21A 2.5100 . 1_454 no
H25B H11A 2.5800 . . no
H25B H24B 2.4100 . . no
H25B H9B 2.5600 . 2_666 no
H25C H23 2.2900 . . no
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
C5 H5 Cl1 1_655 0.95 2.79 3.564(3) 140 yes
C7 H7 O5 2_676 0.95 2.32 3.132(4) 143 yes
C8 H8B O5 2_676 0.99 2.54 3.406(4) 145 yes
C19 H19A Cl2 2_677 0.99 2.67 3.659(3) 175 yes
C19 H19B O4 1_655 0.99 2.38 3.182(4) 137 yes
C22 H22C Cl1 2_667 0.98 2.82 3.695(3) 149 yes
C24 H24A O5 . 0.98 2.42 2.793(5) 102 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Co1 N1 C1 . . . . -47.5(3) no
Cl2 Co1 N1 C1 . . . . -171.0(2) no
N4 Co1 N1 C1 . . . . 70.8(3) no
Cl1 Co1 N1 C7 . . . . 134.4(2) no
Cl2 Co1 N1 C7 . . . . 10.9(2) no
N4 Co1 N1 C7 . . . . -107.3(2) no
Cl1 Co1 N4 C12 . . . . -58.2(3) no
Cl2 Co1 N4 C12 . . . . 68.3(3) no
N1 Co1 N4 C12 . . . . -177.1(3) no
Cl1 Co1 N4 C18 . . . . 114.8(3) no
Cl2 Co1 N4 C18 . . . . -118.7(3) no
N1 Co1 N4 C18 . . . . -4.1(3) no
C11 Si1 C8 N2 . . . . 60.1(3) no
C10 Si1 C8 N2 . . . . 178.8(2) no
C9 Si1 C8 N2 . . . . -59.0(3) no
C22 Si2 C19 N5 . . . . 41.2(3) no
C20 Si2 C19 N5 . . . . -79.2(2) no
C21 Si2 C19 N5 . . . . 160.4(2) no
C7 N1 C1 C6 . . . . -0.9(3) no
Co1 N1 C1 C6 . . . . -179.3(2) no
C1 N1 C7 N2 . . . . 1.0(3) no
C7 N1 C1 C2 . . . . 177.0(3) no
Co1 N1 C7 N2 . . . . 179.59(18) no
Co1 N1 C1 C2 . . . . -1.4(5) no
C7 N2 C6 C1 . . . . 0.2(3) no
C8 N2 C7 N1 . . . . -179.4(3) no
C6 N2 C7 N1 . . . . -0.8(3) no
C7 N2 C8 Si1 . . . . -95.2(3) no
C8 N2 C6 C5 . . . . 2.3(5) no
C8 N2 C6 C1 . . . . 178.8(3) no
C7 N2 C6 C5 . . . . -176.4(3) no
C6 N2 C8 Si1 . . . . 86.4(3) no
O1 N3 C3 C2 . . . . 4.0(4) no
O2 N3 C3 C2 . . . . -176.8(3) no
O1 N3 C3 C4 . . . . -176.9(3) no
O2 N3 C3 C4 . . . . 2.3(4) no
C12 N4 C18 N5 . . . . 0.3(4) no
C18 N4 C12 C17 . . . . -1.0(4) no
Co1 N4 C12 C17 . . . . 173.2(2) no
Co1 N4 C12 C13 . . . . -7.3(5) no
C18 N4 C12 C13 . . . . 178.6(4) no
Co1 N4 C18 N5 . . . . -174.0(2) no
C17 N5 C19 Si2 . . . . 86.6(3) no
C18 N5 C17 C12 . . . . -1.0(4) no
C19 N5 C18 N4 . . . . 173.7(3) no
C19 N5 C17 C12 . . . . -174.2(3) no
C17 N5 C18 N4 . . . . 0.4(4) no
C18 N5 C19 Si2 . . . . -85.4(3) no
C19 N5 C17 C16 . . . . 6.6(6) no
C18 N5 C17 C16 . . . . 179.8(4) no
O3 N6 C14 C15 . . . . 157.4(3) no
O4 N6 C14 C15 . . . . -22.3(4) no
O3 N6 C14 C13 . . . . -23.9(4) no
O4 N6 C14 C13 . . . . 156.4(3) no
C24 N7 C23 O5 . . . . 4.9(6) no
C25 N7 C23 O5 . . . . 175.4(4) no
C2 C1 C6 C5 . . . . -0.8(5) no
N1 C1 C6 N2 . . . . 0.5(3) no
C6 C1 C2 C3 . . . . 1.6(4) no
C2 C1 C6 N2 . . . . -177.7(3) no
N1 C1 C6 C5 . . . . 177.3(3) no
N1 C1 C2 C3 . . . . -176.1(3) no
C1 C2 C3 C4 . . . . -1.0(5) no
C1 C2 C3 N3 . . . . 178.1(3) no
C2 C3 C4 C5 . . . . -0.5(5) no
N3 C3 C4 C5 . . . . -179.6(3) no
C3 C4 C5 C6 . . . . 1.3(5) no
C4 C5 C6 C1 . . . . -0.7(5) no
C4 C5 C6 N2 . . . . 175.3(3) no
C17 C12 C13 C14 . . . . -1.2(5) no
C13 C12 C17 C16 . . . . 1.0(6) no
N4 C12 C17 N5 . . . . 1.2(4) no
N4 C12 C17 C16 . . . . -179.5(3) no
N4 C12 C13 C14 . . . . 179.4(3) no
C13 C12 C17 N5 . . . . -178.4(3) no
C12 C13 C14 N6 . . . . -178.5(3) no
C12 C13 C14 C15 . . . . 0.0(6) no
N6 C14 C15 C16 . . . . -180.0(3) no
C13 C14 C15 C16 . . . . 1.4(6) no
C14 C15 C16 C17 . . . . -1.6(5) no
C15 C16 C17 N5 . . . . 179.6(4) no
C15 C16 C17 C12 . . . . 0.5(5) no
