#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/90/2209060.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_2209060
loop_
_publ_author_name
'Qiu, Xiao-Yang'
'Yang, Sen-Lin'
'Liu, Wei-Sheng'
'Zhu, Hai-liang'
_publ_section_title
Bis{(Z)-N'-(2,4-dichlorobenzylidene)-2-hydroxybenzohydrazide-κ²N',O}bis(pyridine-κN)cobalt(II)
_journal_coeditor_code           AC2018
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1320
_journal_page_last               m1321
_journal_paper_doi               10.1107/S1600536806017569
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C14 H10 N2 O2 Cl2 )2 (C5 H5 N)2]'
_chemical_formula_moiety         'C38 H30 Cl4 Co N6 O4'
_chemical_formula_sum            'C38 H30 Cl4 Co N6 O4'
_chemical_formula_weight         835.41
_chemical_name_systematic
;
 Bis(pyridine-kN)bis{(Z)-N'-(2,4-dichlorobenzylidene)
-2-hydroxybenzohydrazide}cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.934(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1832(5)
_cell_length_b                   12.2799(5)
_cell_length_c                   23.2108(10)
_cell_measurement_reflns_used    6285
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4.2
_cell_volume                     3721.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21284
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0443
_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)+(0.0365P)²+1.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                5595
_reflns_number_total             7675
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac2018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209060
_cod_database_fobs_code          2209060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
Co Co1 0.87434(2) 0.26989(3) 0.067192(15) 0.03582(11) Uani d . 1
Cl Cl1 0.89929(7) 0.51534(8) 0.27489(4) 0.0762(3) Uani d . 1
O O1 1.20502(16) 0.17079(19) 0.22770(9) 0.0688(7) Uani d . 1
H H1A 1.1468 0.1958 0.2221 0.103 Uiso calc R 1
N N1 1.02769(15) 0.21291(17) 0.17027(9) 0.0416(5) Uani d . 1
H H1 1.0678 0.2140 0.2028 0.050 Uiso calc R 1
C C1 1.15579(18) 0.1173(2) 0.12755(11) 0.0378(6) Uani d . 1
Cl Cl2 0.49244(7) 0.46032(9) 0.24861(4) 0.0850(3) Uani d . 1
O O2 0.99755(12) 0.17200(14) 0.07302(7) 0.0396(4) Uani d . 1
N N2 0.92930(15) 0.25626(16) 0.16362(9) 0.0374(5) Uani d . 1
C C2 1.2260(2) 0.1208(2) 0.17896(12) 0.0468(7) Uani d . 1
Cl Cl3 1.21386(7) 0.44734(8) 0.19762(4) 0.0737(3) Uani d . 1
N N3 0.86746(16) 0.50311(16) 0.10059(9) 0.0404(5) Uani d . 1
H H3 0.8806 0.5653 0.1170 0.048 Uiso calc R 1
C C3 1.3216(2) 0.0729(3) 0.17986(14) 0.0604(9) Uani d . 1
H H3A 1.3691 0.0775 0.2133 0.072 Uiso calc R 1
Cl Cl4 1.41347(6) 0.26763(8) 0.03510(5) 0.0837(3) Uani d . 1
O O4 0.75276(12) 0.37117(13) 0.06475(8) 0.0418(4) Uani d . 1
N N4 0.94316(15) 0.43352(16) 0.08588(9) 0.0368(5) Uani d . 1
C C4 1.3469(2) 0.0189(3) 0.13221(15) 0.0664(9) Uani d . 1
H H4 1.4107 -0.0141 0.1339 0.080 Uiso calc R 1
N N5 0.86422(17) 0.26375(18) -0.02711(10) 0.0441(5) Uani d . 1
C C5 1.2782(2) 0.0132(3) 0.08176(14) 0.0637(9) Uani d . 1
H H5 1.2952 -0.0237 0.0494 0.076 Uiso calc R 1
N N6 0.77143(16) 0.13164(17) 0.06705(9) 0.0408(5) Uani d . 1
C C6 1.1844(2) 0.0627(2) 0.07998(12) 0.0498(7) Uani d . 1
H H6 1.1385 0.0595 0.0458 0.060 Uiso calc R 1
C C7 1.05400(18) 0.17030(19) 0.12270(11) 0.0349(6) Uani d . 1
C C8 0.9068(2) 0.3036(2) 0.20931(12) 0.0452(7) Uani d . 1
H H8 0.9583 0.3116 0.2407 0.054 Uiso calc R 1
C C9 0.8051(2) 0.3459(2) 0.21517(11) 0.0422(6) Uani d . 1
C C10 0.7921(2) 0.4401(2) 0.24677(11) 0.0467(7) Uani d . 1
C C11 0.6969(2) 0.4764(3) 0.25657(12) 0.0539(8) Uani d . 1
H H11 0.6904 0.5399 0.2776 0.065 Uiso calc R 1
C C12 0.6124(2) 0.4173(3) 0.23468(13) 0.0546(8) Uani d . 1
C C13 0.6204(2) 0.3239(3) 0.20286(13) 0.0566(8) Uani d . 1
H H13 0.5623 0.2845 0.1882 0.068 Uiso calc R 1
C C14 0.7168(2) 0.2894(2) 0.19300(12) 0.0488(7) Uani d . 1
H H14 0.7226 0.2269 0.1710 0.059 Uiso calc R 1
C C15 0.68979(19) 0.5372(2) 0.09965(11) 0.0391(6) Uani d . 1
C C16 0.7077(2) 0.6370(2) 0.12918(12) 0.0439(6) Uani d . 1
C C17 0.6248(3) 0.6985(2) 0.14192(14) 0.0589(8) Uani d . 1
H H17 0.6366 0.7631 0.1626 0.071 Uiso calc R 1
C C18 0.5266(3) 0.6653(3) 0.12448(16) 0.0699(10) Uani d . 1
H H18 0.4722 0.7078 0.1330 0.084 Uiso calc R 1
C C19 0.5074(2) 0.5688(3) 0.09408(17) 0.0702(10) Uani d . 1
H H19 0.4405 0.5467 0.0817 0.084 Uiso calc R 1
C C20 0.5887(2) 0.5057(2) 0.08237(14) 0.0547(8) Uani d . 1
H H20 0.5757 0.4404 0.0624 0.066 Uiso calc R 1
C C21 0.77397(19) 0.46507(19) 0.08714(11) 0.0350(6) Uani d . 1
C C22 1.0344(2) 0.4671(2) 0.10227(12) 0.0445(7) Uani d . 1
H H22 1.0435 0.5295 0.1251 0.053 Uiso calc R 1
C C23 1.12506(19) 0.4116(2) 0.08676(12) 0.0414(6) Uani d . 1
C C24 1.2145(2) 0.4029(2) 0.12691(12) 0.0470(7) Uani d . 1
C C25 1.3026(2) 0.3576(2) 0.11156(14) 0.0539(8) Uani d . 1
H H25 1.3615 0.3523 0.1385 0.065 Uiso calc R 1
C C26 1.3016(2) 0.3206(2) 0.05578(15) 0.0528(8) Uani d . 1
C C27 1.2152(2) 0.3262(2) 0.01507(13) 0.0519(7) Uani d . 1
H H27 1.2158 0.2998 -0.0225 0.062 Uiso calc R 1
C C28 1.1274(2) 0.3719(2) 0.03131(12) 0.0467(7) Uani d . 1
H H28 1.0685 0.3760 0.0042 0.056 Uiso calc R 1
C C29 0.7866(2) 0.3100(2) -0.06183(12) 0.0521(7) Uani d . 1
H H29 0.7389 0.3504 -0.0449 0.063 Uiso calc R 1
C C30 0.7740(3) 0.3003(3) -0.12136(14) 0.0640(9) Uani d . 1
H H30 0.7187 0.3337 -0.1437 0.077 Uiso calc R 1
C C31 0.8425(3) 0.2422(3) -0.14755(14) 0.0688(10) Uani d . 1
H H31 0.8347 0.2344 -0.1878 0.083 Uiso calc R 1
C C32 0.9238(3) 0.1950(3) -0.11273(14) 0.0747(10) Uani d . 1
H H32 0.9727 0.1555 -0.1291 0.090 Uiso calc R 1
C C33 0.9315(3) 0.2072(3) -0.05323(13) 0.0603(9) Uani d . 1
H H33 0.9863 0.1745 -0.0301 0.072 Uiso calc R 1
C C34 0.6691(2) 0.1428(2) 0.05504(12) 0.0481(7) Uani d . 1
H H34 0.6425 0.2113 0.0447 0.058 Uiso calc R 1
C C35 0.6020(2) 0.0573(2) 0.05739(14) 0.0566(8) Uani d . 1
H H35 0.5317 0.0684 0.0489 0.068 Uiso calc R 1
C C36 0.6398(3) -0.0433(3) 0.07231(14) 0.0604(8) Uani d . 1
H H36 0.5958 -0.1021 0.0739 0.072 Uiso calc R 1
C C37 0.7436(3) -0.0569(2) 0.08497(14) 0.0618(9) Uani d . 1
H H37 0.7712 -0.1249 0.0955 0.074 Uiso calc R 1
C C38 0.8064(2) 0.0319(2) 0.08180(13) 0.0516(7) Uani d . 1
H H38 0.8768 0.0219 0.0904 0.062 Uiso calc R 1
O O3 0.80249(15) 0.67749(16) 0.14553(9) 0.0606(6) Uani d . 1
H H3B 0.8436 0.6272 0.1512 0.091 Uiso calc R 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
_geom_angle_publ_flag
O2 Co1 O4 177.50(7) y
O2 Co1 N6 91.80(8) y
O4 Co1 N6 89.32(7) y
O2 Co1 N5 89.07(8) y
O4 Co1 N5 93.14(8) y
N6 Co1 N5 91.14(8) y
O2 Co1 N4 102.90(7) y
O4 Co1 N4 75.54(7) y
N6 Co1 N4 160.84(8) y
N5 Co1 N4 101.21(8) y
O2 Co1 N2 75.15(7) y
O4 Co1 N2 102.57(7) y
N6 Co1 N2 93.34(8) y
N5 Co1 N2 163.70(8) y
N4 Co1 N2 78.90(7) y
C2 O1 H1A 109.5 ?
C7 N1 N2 114.23(19) ?
C7 N1 H1 122.9 ?
N2 N1 H1 122.9 ?
C6 C1 C2 118.1(2) ?
C6 C1 C7 119.6(2) ?
C2 C1 C7 122.3(2) ?
C7 O2 Co1 115.67(16) ?
C8 N2 N1 113.7(2) ?
C8 N2 Co1 135.00(17) ?
N1 N2 Co1 107.73(15) ?
O1 C2 C3 118.1(2) ?
O1 C2 C1 122.6(2) ?
C3 C2 C1 119.3(3) ?
C21 N3 N4 113.8(2) ?
C21 N3 H3 123.1 ?
N4 N3 H3 123.1 ?
C4 C3 C2 121.0(3) ?
C4 C3 H3A 119.5 ?
C2 C3 H3A 119.5 ?
C21 O4 Co1 114.50(15) ?
C22 N4 N3 114.0(2) ?
C22 N4 Co1 133.74(18) ?
N3 N4 Co1 108.41(14) ?
C3 C4 C5 120.4(3) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C33 N5 C29 116.6(3) ?
C33 N5 Co1 121.47(18) ?
C29 N5 Co1 121.8(2) ?
C6 C5 C4 119.0(3) ?
C6 C5 H5 120.5 ?
C4 C5 H5 120.5 ?
C38 N6 C34 116.5(2) ?
C38 N6 Co1 121.50(18) ?
C34 N6 Co1 121.90(17) ?
C5 C6 C1 122.2(3) ?
C5 C6 H6 118.9 ?
C1 C6 H6 118.9 ?
O2 C7 N1 124.2(2) ?
O2 C7 C1 118.8(2) ?
N1 C7 C1 117.0(2) ?
N2 C8 C9 124.0(2) ?
N2 C8 H8 118.0 ?
C9 C8 H8 118.0 ?
C14 C9 C10 116.9(2) ?
C14 C9 C8 121.3(3) ?
C10 C9 C8 121.7(2) ?
C11 C10 C9 122.4(3) ?
C11 C10 Cl1 118.5(2) ?
C9 C10 Cl1 119.1(2) ?
C12 C11 C10 118.7(3) ?
C12 C11 H11 120.7 ?
C10 C11 H11 120.7 ?
C11 C12 C13 121.5(3) ?
C11 C12 Cl2 119.0(2) ?
C13 C12 Cl2 119.5(2) ?
C12 C13 C14 118.9(3) ?
C12 C13 H13 120.6 ?
C14 C13 H13 120.6 ?
C13 C14 C9 121.7(3) ?
C13 C14 H14 119.2 ?
C9 C14 H14 119.2 ?
C20 C15 C16 118.1(2) ?
C20 C15 C21 119.4(2) ?
C16 C15 C21 122.5(2) ?
O3 C16 C17 117.6(3) ?
O3 C16 C15 122.9(2) ?
C17 C16 C15 119.4(3) ?
C18 C17 C16 121.0(3) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 120.3(3) ?
C17 C18 H18 119.8 ?
C19 C18 H18 119.8 ?
C20 C19 C18 119.3(3) ?
C20 C19 H19 120.4 ?
C18 C19 H19 120.4 ?
C19 C20 C15 121.7(3) ?
C19 C20 H20 119.1 ?
C15 C20 H20 119.1 ?
O4 C21 N3 124.2(2) ?
O4 C21 C15 119.4(2) ?
N3 C21 C15 116.4(2) ?
N4 C22 C23 122.9(2) ?
N4 C22 H22 118.5 ?
C23 C22 H22 118.5 ?
C28 C23 C24 117.9(2) ?
C28 C23 C22 121.2(2) ?
C24 C23 C22 120.8(3) ?
C25 C24 C23 121.3(3) ?
C25 C24 Cl3 119.1(2) ?
C23 C24 Cl3 119.5(2) ?
C26 C25 C24 118.6(3) ?
C26 C25 H25 120.7 ?
C24 C25 H25 120.7 ?
C25 C26 C27 122.1(3) ?
C25 C26 Cl4 119.1(2) ?
C27 C26 Cl4 118.8(3) ?
C26 C27 C28 118.4(3) ?
C26 C27 H27 120.8 ?
C28 C27 H27 120.8 ?
C23 C28 C27 121.6(3) ?
C23 C28 H28 119.2 ?
C27 C28 H28 119.2 ?
N5 C29 C30 123.0(3) ?
N5 C29 H29 118.5 ?
C30 C29 H29 118.5 ?
C31 C30 C29 120.0(3) ?
C31 C30 H30 120.0 ?
C29 C30 H30 120.0 ?
C30 C31 C32 118.0(3) ?
C30 C31 H31 121.0 ?
C32 C31 H31 121.0 ?
C31 C32 C33 119.1(3) ?
C31 C32 H32 120.4 ?
C33 C32 H32 120.4 ?
N5 C33 C32 123.3(3) ?
N5 C33 H33 118.4 ?
C32 C33 H33 118.4 ?
N6 C34 C35 123.0(3) ?
N6 C34 H34 118.5 ?
C35 C34 H34 118.5 ?
C36 C35 C34 119.2(3) ?
C36 C35 H35 120.4 ?
C34 C35 H35 120.4 ?
C35 C36 C37 119.1(3) ?
C35 C36 H36 120.5 ?
C37 C36 H36 120.5 ?
C36 C37 C38 118.8(3) ?
C36 C37 H37 120.6 ?
C38 C37 H37 120.6 ?
N6 C38 C37 123.4(3) ?
N6 C38 H38 118.3 ?
C37 C38 H38 118.3 ?
C16 O3 H3B 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 2.0103(16) y
Co1 O4 2.0233(17) y
Co1 N6 2.173(2) y
Co1 N5 2.176(2) y
Co1 N4 2.223(2) y
Co1 N2 2.262(2) y
Cl1 C10 1.738(3) ?
O1 C2 1.349(3) ?
O1 H1A 0.8200 ?
N1 C7 1.311(3) y
N1 N2 1.391(3) y
N1 H1 0.8600 ?
C1 C6 1.388(4) ?
C1 C2 1.406(3) ?
C1 C7 1.481(3) ?
Cl2 C12 1.739(3) ?
O2 C7 1.283(3) y
N2 C8 1.280(3) y
C2 C3 1.389(4) ?
Cl3 C24 1.731(3) ?
N3 C21 1.315(3) y
N3 N4 1.392(3) y
N3 H3 0.8600 ?
C3 C4 1.369(4) ?
C3 H3A 0.9300 ?
Cl4 C26 1.739(3) ?
O4 C21 1.280(3) y
N4 C22 1.278(3) y
C4 C5 1.379(4) ?
C4 H4 0.9300 ?
N5 C33 1.336(4) ?
N5 C29 1.338(3) ?
C5 C6 1.374(4) ?
C5 H5 0.9300 ?
N6 C38 1.336(3) ?
N6 C34 1.346(3) ?
C6 H6 0.9300 ?
C8 C9 1.461(4) ?
C8 H8 0.9300 ?
C9 C14 1.391(4) ?
C9 C10 1.392(4) ?
C10 C11 1.380(4) ?
C11 C12 1.368(4) ?
C11 H11 0.9300 ?
C12 C13 1.377(4) ?
C13 C14 1.388(4) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 C20 1.392(4) ?
C15 C16 1.408(4) ?
C15 C21 1.480(3) ?
C16 O3 1.350(3) ?
C16 C17 1.392(4) ?
C17 C18 1.365(4) ?
C17 H17 0.9300 ?
C18 C19 1.385(5) ?
C18 H18 0.9300 ?
C19 C20 1.379(4) ?
C19 H19 0.9300 ?
C20 H20 0.9300 ?
C22 C23 1.464(4) ?
C22 H22 0.9300 ?
C23 C28 1.380(4) ?
C23 C24 1.402(3) ?
C24 C25 1.378(4) ?
C25 C26 1.371(4) ?
C25 H25 0.9300 ?
C26 C27 1.378(4) ?
C27 C28 1.385(4) ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
C29 C30 1.374(4) ?
C29 H29 0.9300 ?
C30 C31 1.359(5) ?
C30 H30 0.9300 ?
C31 C32 1.377(5) ?
C31 H31 0.9300 ?
C32 C33 1.379(4) ?
C32 H32 0.9300 ?
C33 H33 0.9300 ?
C34 C35 1.379(4) ?
C34 H34 0.9300 ?
C35 C36 1.359(4) ?
C35 H35 0.9300 ?
C36 C37 1.370(4) ?
C36 H36 0.9300 ?
C37 C38 1.377(4) ?
C37 H37 0.9300 ?
C38 H38 0.9300 ?
O3 H3B 0.8200 ?
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
O4 Co1 O2 C7 10.0(18)
N6 Co1 O2 C7 -106.74(18)
N5 Co1 O2 C7 162.15(18)
N4 Co1 O2 C7 60.87(18)
N2 Co1 O2 C7 -13.76(17)
C7 N1 N2 C8 -175.9(2)
C7 N1 N2 Co1 -13.9(2)
O2 Co1 N2 C8 171.0(3)
O4 Co1 N2 C8 -8.0(3)
N6 Co1 N2 C8 -98.0(3)
N5 Co1 N2 C8 156.3(3)
N4 Co1 N2 C8 64.3(3)
O2 Co1 N2 N1 14.63(14)
O4 Co1 N2 N1 -164.34(14)
N6 Co1 N2 N1 105.61(15)
N5 Co1 N2 N1 -0.1(4)
N4 Co1 N2 N1 -92.07(15)
C6 C1 C2 O1 -179.3(3)
C7 C1 C2 O1 1.2(4)
C6 C1 C2 C3 1.9(4)
C7 C1 C2 C3 -177.6(3)
O1 C2 C3 C4 178.6(3)
C1 C2 C3 C4 -2.5(5)
O2 Co1 O4 C21 36.2(18)
N6 Co1 O4 C21 153.01(18)
N5 Co1 O4 C21 -115.88(18)
N4 Co1 O4 C21 -15.11(17)
N2 Co1 O4 C21 59.74(18)
C21 N3 N4 C22 -175.7(2)
C21 N3 N4 Co1 -14.8(2)
O2 Co1 N4 C22 -6.5(3)
O4 Co1 N4 C22 171.5(3)
N6 Co1 N4 C22 132.7(3)
N5 Co1 N4 C22 -98.2(3)
N2 Co1 N4 C22 65.2(3)
O2 Co1 N4 N3 -162.14(14)
O4 Co1 N4 N3 15.86(14)
N6 Co1 N4 N3 -22.9(3)
N5 Co1 N4 N3 106.24(15)
N2 Co1 N4 N3 -90.37(15)
C2 C3 C4 C5 1.4(5)
O2 Co1 N5 C33 -0.7(2)
O4 Co1 N5 C33 178.1(2)
N6 Co1 N5 C33 -92.5(2)
N4 Co1 N5 C33 102.3(2)
N2 Co1 N5 C33 13.5(4)
O2 Co1 N5 C29 174.7(2)
O4 Co1 N5 C29 -6.5(2)
N6 Co1 N5 C29 82.9(2)
N4 Co1 N5 C29 -82.4(2)
N2 Co1 N5 C29 -171.1(2)
C3 C4 C5 C6 0.2(5)
O2 Co1 N6 C38 13.6(2)
O4 Co1 N6 C38 -164.2(2)
N5 Co1 N6 C38 102.7(2)
N4 Co1 N6 C38 -126.9(3)
N2 Co1 N6 C38 -61.7(2)
O2 Co1 N6 C34 -169.9(2)
O4 Co1 N6 C34 12.3(2)
N5 Co1 N6 C34 -80.8(2)
N4 Co1 N6 C34 49.7(3)
N2 Co1 N6 C34 114.9(2)
C4 C5 C6 C1 -0.8(5)
C2 C1 C6 C5 -0.3(4)
C7 C1 C6 C5 179.2(3)
Co1 O2 C7 N1 11.4(3)
Co1 O2 C7 C1 -168.52(17)
N2 N1 C7 O2 3.3(3)
N2 N1 C7 C1 -176.8(2)
C6 C1 C7 O2 -5.6(4)
C2 C1 C7 O2 174.0(2)
C6 C1 C7 N1 174.5(2)
C2 C1 C7 N1 -6.0(4)
N1 N2 C8 C9 -173.7(2)
Co1 N2 C8 C9 31.0(4)
N2 C8 C9 C14 39.6(4)
N2 C8 C9 C10 -145.2(3)
C14 C9 C10 C11 0.6(4)
C8 C9 C10 C11 -174.8(3)
C14 C9 C10 Cl1 -179.2(2)
C8 C9 C10 Cl1 5.4(4)
C9 C10 C11 C12 0.4(4)
Cl1 C10 C11 C12 -179.8(2)
C10 C11 C12 C13 -0.7(5)
C10 C11 C12 Cl2 178.1(2)
C11 C12 C13 C14 0.1(5)
Cl2 C12 C13 C14 -178.8(2)
C12 C13 C14 C9 1.0(4)
C10 C9 C14 C13 -1.3(4)
C8 C9 C14 C13 174.1(3)
C20 C15 C16 O3 -177.0(3)
C21 C15 C16 O3 3.8(4)
C20 C15 C16 C17 2.3(4)
C21 C15 C16 C17 -177.0(3)
O3 C16 C17 C18 177.0(3)
C15 C16 C17 C18 -2.3(5)
C16 C17 C18 C19 0.6(5)
C17 C18 C19 C20 0.9(5)
C18 C19 C20 C15 -0.9(5)
C16 C15 C20 C19 -0.7(4)
C21 C15 C20 C19 178.5(3)
Co1 O4 C21 N3 12.8(3)
Co1 O4 C21 C15 -166.74(17)
N4 N3 C21 O4 2.7(3)
N4 N3 C21 C15 -177.7(2)
C20 C15 C21 O4 -5.4(4)
C16 C15 C21 O4 173.9(2)
C20 C15 C21 N3 175.0(2)
C16 C15 C21 N3 -5.7(4)
N3 N4 C22 C23 -174.3(2)
Co1 N4 C22 C23 31.1(4)
N4 C22 C23 C28 42.3(4)
N4 C22 C23 C24 -141.6(3)
C28 C23 C24 C25 0.9(4)
C22 C23 C24 C25 -175.4(3)
C28 C23 C24 Cl3 -177.8(2)
C22 C23 C24 Cl3 5.9(4)
C23 C24 C25 C26 -0.1(4)
Cl3 C24 C25 C26 178.6(2)
C24 C25 C26 C27 -0.8(4)
C24 C25 C26 Cl4 177.8(2)
C25 C26 C27 C28 0.8(4)
Cl4 C26 C27 C28 -177.8(2)
C24 C23 C28 C27 -0.9(4)
C22 C23 C28 C27 175.4(3)
C26 C27 C28 C23 0.1(4)
C33 N5 C29 C30 0.6(4)
Co1 N5 C29 C30 -174.9(2)
N5 C29 C30 C31 -0.3(5)
C29 C30 C31 C32 -0.6(5)
C30 C31 C32 C33 1.0(5)
C29 N5 C33 C32 -0.2(5)
Co1 N5 C33 C32 175.4(3)
C31 C32 C33 N5 -0.6(6)
C38 N6 C34 C35 -0.1(4)
Co1 N6 C34 C35 -176.8(2)
N6 C34 C35 C36 -0.2(5)
C34 C35 C36 C37 0.4(5)
C35 C36 C37 C38 -0.4(5)
C34 N6 C38 C37 0.1(4)
Co1 N6 C38 C37 176.8(2)
C36 C37 C38 N6 0.1(5)
