#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016959.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_2016959
loop_
_publ_author_name
'Fang, Yong-Qin'
'Lu, Ming'
'Lu, Chun-Xu'
_publ_section_title
;
 Influence of solvent on the structures of two one-dimensional
 cobalt(II) coordination polymers with tetrachloroterephthalate
;
_journal_coeditor_code           GA3116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m86
_journal_page_last               m90
_journal_paper_doi               10.1107/S0108270109000869
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C8 Cl4 O4) (C5 H5 N)2 (H2 O)2], C4 H8 O2, 3H2 O'
_chemical_formula_moiety         'C18 H14 Cl4 Co N2 O6, C4 H8 O2, 3(H2 O)'
_chemical_formula_sum            'C22 H28 Cl4 Co N2 O11'
_chemical_formula_weight         697.19
_chemical_name_systematic
;
catena-poly[[[diaquadipyridinecobalt(II)]-μ-tetrachloroterephthalato]
1,4-dioxane trihydrate]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4257(19)
_cell_length_b                   8.6567(8)
_cell_length_c                   33.537(3)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.43
_cell_volume                     6220.3(10)
_computing_cell_refinement
'APEX2 (Bruker, 2003) and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46466
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.03P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4296
_reflns_number_total             6133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3116.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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      'Pcca '
_cod_database_code               2016959
_cod_database_fobs_code          2016959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.63102(12) 0.6993(3) 0.13145(8) 0.0387(6) Uani d . 1 . .
C C2 0.56117(12) 0.7107(3) 0.12591(7) 0.0364(5) Uani d . 1 . .
C C3 0.52189(12) 0.7346(3) 0.15828(8) 0.0400(6) Uani d . 1 . .
C C4 0.45812(12) 0.7532(3) 0.15319(7) 0.0383(6) Uani d . 1 . .
C C5 0.43093(12) 0.7521(3) 0.11557(8) 0.0375(6) Uani d . 1 . .
C C6 0.47023(12) 0.7270(3) 0.08318(7) 0.0352(5) Uani d . 1 . .
C C7 0.53431(12) 0.7054(3) 0.08827(7) 0.0348(5) Uani d . 1 . .
C C8 0.36151(12) 0.7757(3) 0.11034(8) 0.0393(6) Uani d . 1 . .
C C9 0.71463(12) 0.4034(3) 0.04717(8) 0.0408(6) Uani d . 1 . .
H H9 0.6892 0.3346 0.0610 0.049 Uiso calc R 1 . .
C C10 0.71399(13) 0.4005(3) 0.00584(8) 0.0464(6) Uani d . 1 . .
H H10 0.6888 0.3300 -0.0075 0.056 Uiso calc R 1 . .
C C11 0.7500 0.5000 -0.01501(12) 0.0422(9) Uani d S 1 . .
H H11 0.7500 0.5000 -0.0427 0.051 Uiso calc SR 1 . .
C C12 0.69701(13) 0.4854(3) 0.21836(8) 0.0433(6) Uani d . 1 . .
H H12 0.6597 0.4730 0.2046 0.052 Uiso calc R 1 . .
C C13 0.69560(13) 0.4881(3) 0.25938(8) 0.0426(6) Uani d . 1 . .
H H13 0.6576 0.4819 0.2727 0.051 Uiso calc R 1 . .
C C14 0.7500 0.5000 0.28065(12) 0.0477(9) Uani d S 1 . .
H H14 0.7500 0.5000 0.3084 0.057 Uiso calc SR 1 . .
C C15 0.29491(13) 1.0678(3) 0.18747(8) 0.0444(6) Uani d . 1 . .
H H15 0.3271 1.1151 0.1734 0.053 Uiso calc R 1 . .
C C16 0.29575(13) 1.0711(3) 0.22906(8) 0.0468(7) Uani d . 1 . .
H H16 0.3278 1.1221 0.2424 0.056 Uiso calc R 1 . .
C C17 0.2500 1.0000 0.25012(11) 0.0427(9) Uani d S 1 . .
H H17 0.2500 1.0000 0.2779 0.051 Uiso calc SR 1 . .
C C18 0.30259(13) 1.0242(3) 0.01827(8) 0.0423(6) Uani d . 1 . .
H H18 0.3396 1.0407 0.0321 0.051 Uiso calc R 1 . .
C C19 0.30376(13) 1.0253(3) -0.02284(8) 0.0431(6) Uani d . 1 . .
H H19 0.3410 1.0433 -0.0363 0.052 Uiso calc R 1 . .
C C20 0.2500 1.0000 -0.04379(12) 0.0434(9) Uani d S 1 . .
H H20 0.2500 1.0000 -0.0715 0.052 Uiso calc SR 1 . .
C C21 0.47215(12) 0.1269(3) 0.04907(8) 0.0411(6) Uani d . 1 . .
H H21A 0.4460 0.0681 0.0672 0.049 Uiso calc R 1 . .
H H21B 0.4592 0.1035 0.0220 0.049 Uiso calc R 1 . .
C C22 0.46389(12) 0.2956(3) 0.05690(8) 0.0431(6) Uani d . 1 . .
H H22A 0.4878 0.3546 0.0376 0.052 Uiso calc R 1 . .
H H22B 0.4202 0.3230 0.0539 0.052 Uiso calc R 1 . .
C C23 0.54786(13) 0.2896(3) 0.10159(8) 0.0459(6) Uani d . 1 . .
H H23A 0.5611 0.3124 0.1286 0.055 Uiso calc R 1 . .
H H23B 0.5740 0.3483 0.0834 0.055 Uiso calc R 1 . .
C C24 0.55548(14) 0.1196(3) 0.09346(8) 0.0461(6) Uani d . 1 . .
H H24A 0.5990 0.0910 0.0966 0.055 Uiso calc R 1 . .
H H24B 0.5312 0.0609 0.1126 0.055 Uiso calc R 1 . .
Cl Cl1 0.55413(3) 0.74018(7) 0.205766(18) 0.04123(15) Uani d . 1 . .
Cl Cl2 0.40961(3) 0.77913(7) 0.193944(18) 0.03949(14) Uani d . 1 . .
Cl Cl3 0.58195(3) 0.67111(7) 0.047696(18) 0.03850(14) Uani d . 1 . .
Cl Cl4 0.43824(3) 0.72156(7) 0.036001(18) 0.04005(15) Uani d . 1 . .
Co Co1 0.2500 1.0000 0.103012(14) 0.03502(12) Uani d S 1 . .
Co Co2 0.7500 0.5000 0.132603(15) 0.03916(13) Uani d S 1 . .
N N1 0.7500 0.5000 0.06784(9) 0.0376(7) Uani d S 1 . .
N N2 0.7500 0.5000 0.19752(9) 0.0441(7) Uani d S 1 . .
N N3 0.2500 1.0000 0.16773(9) 0.0430(7) Uani d S 1 . .
N N4 0.2500 1.0000 0.03903(9) 0.0357(6) Uani d S 1 . .
O O1 0.65428(8) 0.56641(18) 0.13157(5) 0.0413(4) Uani d . 1 . .
O O2 0.65952(8) 0.82454(18) 0.13507(5) 0.0428(4) Uani d . 1 . .
O O3 0.32825(8) 0.65701(19) 0.11257(5) 0.0445(4) Uani d . 1 . .
O O4 0.34350(8) 0.91098(18) 0.10431(5) 0.0420(4) Uani d . 1 . .
O O5 0.72222(9) 0.26689(17) 0.13148(5) 0.0408(4) Uani d . 1 . .
H H5A 0.6875 0.2555 0.1434 0.049 Uiso d R 1 . .
H H5B 0.7509 0.2176 0.1435 0.049 Uiso d R 1 . .
O O6 0.28590(8) 1.22506(17) 0.09998(5) 0.0407(4) Uani d . 1 . .
H H6B 0.2928 1.2522 0.1239 0.049 Uiso d R 1 . .
H H6A 0.2679 1.3015 0.0889 0.049 Uiso d R 1 . .
O O7 0.48434(9) 0.3339(2) 0.09657(6) 0.0516(5) Uani d . 1 . .
O O8 0.53549(8) 0.08335(19) 0.05435(5) 0.0444(4) Uani d . 1 . .
O O9 0.37596(8) 0.36886(18) 0.13815(5) 0.0425(4) Uani d . 1 . .
H H9A 0.3787 0.4613 0.1298 0.051 Uiso d R 1 . .
H H9B 0.4103 0.3221 0.1343 0.051 Uiso d R 1 . .
O O10 0.65448(9) 0.02484(19) 0.18134(5) 0.0458(4) Uani d . 1 . .
H H10A 0.6467 -0.0501 0.1969 0.055 Uiso d R 1 . .
H H10B 0.6863 0.0035 0.1673 0.055 Uiso d R 1 . .
O O11 0.55676(9) 0.20707(19) 0.23599(5) 0.0464(4) Uani d . 1 . .
H H11A 0.5871 0.1751 0.2219 0.056 Uiso d R 1 . .
H H11B 0.5268 0.2332 0.2208 0.056 Uiso d 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'
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'
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
O2 C1 O1 . . 127.0(2) ?
O2 C1 C2 . . 116.0(2) ?
O1 C1 C2 . . 117.0(2) ?
C7 C2 C3 . . 117.7(2) ?
C7 C2 C1 . . 121.4(2) ?
C3 C2 C1 . . 120.9(2) ?
C4 C3 C2 . . 121.2(2) ?
C4 C3 Cl1 . . 120.1(2) ?
C2 C3 Cl1 . . 118.68(19) ?
C3 C4 C5 . . 121.6(2) ?
C3 C4 Cl2 . . 120.62(19) ?
C5 C4 Cl2 . . 117.8(2) ?
C4 C5 C6 . . 117.1(2) ?
C4 C5 C8 . . 121.1(2) ?
C6 C5 C8 . . 121.7(2) ?
C5 C6 C7 . . 121.4(2) ?
C5 C6 Cl4 . . 118.7(2) ?
C7 C6 Cl4 . . 119.96(19) ?
C2 C7 C6 . . 121.0(2) ?
C2 C7 Cl3 . . 118.49(19) ?
C6 C7 Cl3 . . 120.52(19) ?
O4 C8 O3 . . 127.1(2) ?
O4 C8 C5 . . 116.7(2) ?
O3 C8 C5 . . 116.3(2) ?
N1 C9 C10 . . 122.7(2) ?
N1 C9 H9 . . 118.6 ?
C10 C9 H9 . . 118.6 ?
C11 C10 C9 . . 120.0(3) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C10 2_665 . 117.7(4) ?
C10 C11 H11 2_665 . 121.1 ?
C10 C11 H11 . . 121.1 ?
N2 C12 C13 . . 122.6(3) ?
N2 C12 H12 . . 118.7 ?
C13 C12 H12 . . 118.7 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C13 . 2_665 117.3(4) ?
C13 C14 H14 . . 121.4 ?
C13 C14 H14 2_665 . 121.4 ?
N3 C15 C16 . . 121.7(2) ?
N3 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C17 C16 C15 . . 120.2(3) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C16 . 2_575 117.2(3) ?
C16 C17 H17 . . 121.4 ?
C16 C17 H17 2_575 . 121.4 ?
N4 C18 C19 . . 122.4(3) ?
N4 C18 H18 . . 118.8 ?
C19 C18 H18 . . 118.8 ?
C20 C19 C18 . . 119.8(3) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C19 2_575 . 118.1(4) ?
C19 C20 H20 2_575 . 120.9 ?
C19 C20 H20 . . 120.9 ?
O8 C21 C22 . . 110.5(2) ?
O8 C21 H21A . . 109.5 ?
C22 C21 H21A . . 109.5 ?
O8 C21 H21B . . 109.5 ?
C22 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.1 ?
O7 C22 C21 . . 110.6(2) ?
O7 C22 H22A . . 109.5 ?
C21 C22 H22A . . 109.5 ?
O7 C22 H22B . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 108.1 ?
O7 C23 C24 . . 110.2(2) ?
O7 C23 H23A . . 109.6 ?
C24 C23 H23A . . 109.6 ?
O7 C23 H23B . . 109.6 ?
C24 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
O8 C24 C23 . . 110.6(2) ?
O8 C24 H24A . . 109.5 ?
C23 C24 H24A . . 109.5 ?
O8 C24 H24B . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 108.1 ?
O6 Co1 O6 2_575 . 174.44(9) ?
O6 Co1 N4 2_575 . 87.22(5) ?
O6 Co1 N4 . . 87.22(5) ?
O6 Co1 O4 2_575 2_575 89.55(6) ?
O6 Co1 O4 . 2_575 90.56(6) ?
N4 Co1 O4 . 2_575 91.16(5) ?
O6 Co1 O4 2_575 . 90.56(6) ?
O6 Co1 O4 . . 89.55(6) ?
N4 Co1 O4 . . 91.16(5) ?
O4 Co1 O4 2_575 . 177.68(10) ?
O6 Co1 N3 2_575 . 92.78(5) ?
O6 Co1 N3 . . 92.78(5) ?
N4 Co1 N3 . . 180.0 ?
O4 Co1 N3 2_575 . 88.84(5) ?
O4 Co1 N3 . . 88.84(5) ?
O5 Co2 O5 2_665 . 177.94(9) ?
O5 Co2 O1 2_665 2_665 89.21(7) ?
O5 Co2 O1 . 2_665 90.75(7) ?
O5 Co2 O1 2_665 . 90.75(7) ?
O5 Co2 O1 . . 89.21(7) ?
O1 Co2 O1 2_665 . 178.13(10) ?
O5 Co2 N1 2_665 . 88.97(5) ?
O5 Co2 N1 . . 88.97(5) ?
O1 Co2 N1 2_665 . 89.06(5) ?
O1 Co2 N1 . . 89.06(5) ?
O5 Co2 N2 2_665 . 91.03(5) ?
O5 Co2 N2 . . 91.03(5) ?
O1 Co2 N2 2_665 . 90.94(5) ?
O1 Co2 N2 . . 90.94(5) ?
N1 Co2 N2 . . 180.0000(10) ?
C9 N1 C9 . 2_665 116.9(3) ?
C9 N1 Co2 . . 121.55(15) ?
C9 N1 Co2 2_665 . 121.55(15) ?
C12 N2 C12 2_665 . 117.1(3) ?
C12 N2 Co2 2_665 . 121.45(17) ?
C12 N2 Co2 . . 121.45(17) ?
C15 N3 C15 2_575 . 119.1(3) ?
C15 N3 Co1 2_575 . 120.43(16) ?
C15 N3 Co1 . . 120.43(16) ?
C18 N4 C18 . 2_575 117.4(3) ?
C18 N4 Co1 . . 121.29(16) ?
C18 N4 Co1 2_575 . 121.29(16) ?
C1 O1 Co2 . . 129.08(16) ?
C8 O4 Co1 . . 128.88(16) ?
Co2 O5 H5A . . 110.5 ?
Co2 O5 H5B . . 105.6 ?
H5A O5 H5B . . 110.6 ?
Co1 O6 H6B . . 106.0 ?
Co1 O6 H6A . . 125.3 ?
H6B O6 H6A . . 106.0 ?
C23 O7 C22 . . 109.79(19) ?
C24 O8 C21 . . 110.26(19) ?
H9A O9 H9B . . 109.8 ?
H10A O10 H10B . . 109.5 ?
H11A O11 H11B . . 109.5 ?
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
C1 O2 . 1.250(3) ?
C1 O1 . 1.254(3) ?
C1 C2 . 1.511(3) ?
C2 C7 . 1.388(3) ?
C2 C3 . 1.389(4) ?
C3 C4 . 1.386(4) ?
C3 Cl1 . 1.737(3) ?
C4 C5 . 1.390(3) ?
C4 Cl2 . 1.732(2) ?
C5 C6 . 1.391(4) ?
C5 C8 . 1.512(4) ?
C6 C7 . 1.396(4) ?
C6 Cl4 . 1.725(2) ?
C7 Cl3 . 1.727(2) ?
C8 O4 . 1.250(3) ?
C8 O3 . 1.252(3) ?
C9 N1 . 1.325(3) ?
C9 C10 . 1.387(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.352(3) ?
C10 H10 . 0.9300 ?
C11 C10 2_665 1.352(3) ?
C11 H11 . 0.9300 ?
C12 N2 . 1.339(3) ?
C12 C13 . 1.376(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(3) ?
C13 H13 . 0.9300 ?
C14 C13 2_665 1.370(3) ?
C14 H14 . 0.9300 ?
C15 N3 . 1.307(3) ?
C15 C16 . 1.395(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.356(3) ?
C16 H16 . 0.9300 ?
C17 C16 2_575 1.356(3) ?
C17 H17 . 0.9300 ?
C18 N4 . 1.341(3) ?
C18 C19 . 1.379(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.367(3) ?
C19 H19 . 0.9300 ?
C20 C19 2_575 1.367(3) ?
C20 H20 . 0.9300 ?
C21 O8 . 1.420(3) ?
C21 C22 . 1.495(3) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 O7 . 1.440(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 O7 . 1.424(3) ?
C23 C24 . 1.506(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 O8 . 1.415(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
Co1 O6 2_575 2.0971(15) y
Co1 O6 . 2.0971(15) y
Co1 N4 . 2.146(3) y
Co1 O4 2_575 2.1469(17) y
Co1 O4 . 2.1469(17) y
Co1 N3 . 2.171(3) y
Co2 O5 2_665 2.1043(15) y
Co2 O5 . 2.1043(15) y
Co2 O1 2_665 2.1302(17) y
Co2 O1 . 2.1302(17) y
Co2 N1 . 2.172(3) y
Co2 N2 . 2.177(3) y
N1 C9 2_665 1.325(3) ?
N2 C12 2_665 1.339(3) ?
N3 C15 2_575 1.307(3) ?
N4 C18 2_575 1.341(3) ?
O5 H5A . 0.8500 ?
O5 H5B . 0.8500 ?
O6 H6B . 0.8500 ?
O6 H6A . 0.8501 ?
O9 H9A . 0.8499 ?
O9 H9B . 0.8500 ?
O10 H10A . 0.8500 ?
O10 H10B . 0.8501 ?
O11 H11A . 0.8501 ?
O11 H11B . 0.8501 ?
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
O5 H5B O2 2_665 0.85 1.97 2.657(3) 136.8 yes
O6 H6A O3 2_575 0.85 2.24 2.684(2) 112.8 yes
O6 H6B O9 1_565 0.85 2.10 2.629(2) 119.7 yes
O9 H9A O3 . 0.85 2.09 2.829(2) 145.0 yes
O9 H9B O7 . 0.85 2.03 2.726(3) 138.4 yes
O10 H10A Cl1 1_545 0.85 2.71 3.3714(19) 136.3 yes
O11 H11A O10 . 0.85 2.37 3.199(3) 164.3 yes
C24 H24B Cg1 1_545 0.97 2.97 3.715(3) 135 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
O2 C1 C2 C7 . . . . 96.8(3) ?
O1 C1 C2 C7 . . . . -82.5(3) ?
O2 C1 C2 C3 . . . . -80.0(3) ?
O1 C1 C2 C3 . . . . 100.7(3) ?
C7 C2 C3 C4 . . . . -0.2(4) ?
C1 C2 C3 C4 . . . . 176.6(2) ?
C7 C2 C3 Cl1 . . . . 179.45(17) ?
C1 C2 C3 Cl1 . . . . -3.7(3) ?
C2 C3 C4 C5 . . . . -1.5(4) ?
Cl1 C3 C4 C5 . . . . 178.86(19) ?
C2 C3 C4 Cl2 . . . . 178.69(19) ?
Cl1 C3 C4 Cl2 . . . . -1.0(3) ?
C3 C4 C5 C6 . . . . 1.9(4) ?
Cl2 C4 C5 C6 . . . . -178.27(17) ?
C3 C4 C5 C8 . . . . -178.8(2) ?
Cl2 C4 C5 C8 . . . . 1.1(3) ?
C4 C5 C6 C7 . . . . -0.7(3) ?
C8 C5 C6 C7 . . . . 180.0(2) ?
C4 C5 C6 Cl4 . . . . 178.97(17) ?
C8 C5 C6 Cl4 . . . . -0.4(3) ?
C3 C2 C7 C6 . . . . 1.4(3) ?
C1 C2 C7 C6 . . . . -175.4(2) ?
C3 C2 C7 Cl3 . . . . -178.50(17) ?
C1 C2 C7 Cl3 . . . . 4.6(3) ?
C5 C6 C7 C2 . . . . -1.0(3) ?
Cl4 C6 C7 C2 . . . . 179.37(18) ?
C5 C6 C7 Cl3 . . . . 178.93(18) ?
Cl4 C6 C7 Cl3 . . . . -0.7(3) ?
C4 C5 C8 O4 . . . . 92.8(3) ?
C6 C5 C8 O4 . . . . -87.8(3) ?
C4 C5 C8 O3 . . . . -87.1(3) ?
C6 C5 C8 O3 . . . . 92.3(3) ?
N1 C9 C10 C11 . . . . -0.6(4) ?
C9 C10 C11 C10 . . . 2_665 0.30(17) ?
N2 C12 C13 C14 . . . . -2.6(3) ?
C12 C13 C14 C13 . . . 2_665 1.23(15) ?
N3 C15 C16 C17 . . . . 1.5(4) ?
C15 C16 C17 C16 . . . 2_575 -0.68(18) ?
N4 C18 C19 C20 . . . . -0.5(4) ?
C18 C19 C20 C19 . . . 2_575 0.25(17) ?
O8 C21 C22 O7 . . . . -57.7(3) ?
O7 C23 C24 O8 . . . . 58.4(3) ?
C10 C9 N1 C9 . . . 2_665 0.32(18) ?
C10 C9 N1 Co2 . . . . -179.68(18) ?
O5 Co2 N1 C9 2_665 . . . -154.24(13) ?
O5 Co2 N1 C9 . . . . 25.76(13) ?
O1 Co2 N1 C9 2_665 . . . 116.52(13) ?
O1 Co2 N1 C9 . . . . -63.48(13) ?
O5 Co2 N1 C9 2_665 . . 2_665 25.76(13) ?
O5 Co2 N1 C9 . . . 2_665 -154.24(13) ?
O1 Co2 N1 C9 2_665 . . 2_665 -63.48(13) ?
O1 Co2 N1 C9 . . . 2_665 116.52(13) ?
C13 C12 N2 C12 . . . 2_665 1.29(16) ?
C13 C12 N2 Co2 . . . . -178.71(16) ?
O5 Co2 N2 C12 2_665 . . 2_665 -67.27(12) ?
O5 Co2 N2 C12 . . . 2_665 112.73(12) ?
O1 Co2 N2 C12 2_665 . . 2_665 21.97(12) ?
O1 Co2 N2 C12 . . . 2_665 -158.03(12) ?
O5 Co2 N2 C12 2_665 . . . 112.73(12) ?
O5 Co2 N2 C12 . . . . -67.27(12) ?
O1 Co2 N2 C12 2_665 . . . -158.03(12) ?
O1 Co2 N2 C12 . . . . 21.97(12) ?
C16 C15 N3 C15 . . . 2_575 -0.71(19) ?
C16 C15 N3 Co1 . . . . 179.29(19) ?
O6 Co1 N3 C15 . . . . -37.09(14) ?
O6 Co1 N3 C15 2_575 . . . 142.91(14) ?
O4 Co1 N3 C15 2_575 . . . -127.59(14) ?
O4 Co1 N3 C15 . . . . 52.41(14) ?
O6 Co1 N3 C15 . . . 2_575 142.91(14) ?
O6 Co1 N3 C15 2_575 . . 2_575 -37.09(14) ?
O4 Co1 N3 C15 2_575 . . 2_575 52.41(14) ?
O4 Co1 N3 C15 . . . 2_575 -127.59(14) ?
C19 C18 N4 C18 . . . 2_575 0.26(18) ?
C19 C18 N4 Co1 . . . . -179.74(18) ?
O6 Co1 N4 C18 . . . . 57.96(13) ?
O6 Co1 N4 C18 2_575 . . . -122.04(13) ?
O4 Co1 N4 C18 2_575 . . . 148.46(13) ?
O4 Co1 N4 C18 . . . . -31.55(13) ?
O6 Co1 N4 C18 . . . 2_575 -122.04(13) ?
O6 Co1 N4 C18 2_575 . . 2_575 57.96(13) ?
O4 Co1 N4 C18 2_575 . . 2_575 -31.54(13) ?
O4 Co1 N4 C18 . . . 2_575 148.45(13) ?
O2 C1 O1 Co2 . . . . -6.0(4) ?
C2 C1 O1 Co2 . . . . 173.14(15) ?
O5 Co2 O1 C1 2_665 . . . -1.5(2) ?
O5 Co2 O1 C1 . . . . -179.5(2) ?
N1 Co2 O1 C1 . . . . -90.5(2) ?
N2 Co2 O1 C1 . . . . 89.5(2) ?
O3 C8 O4 Co1 . . . . 8.8(4) ?
C5 C8 O4 Co1 . . . . -171.12(15) ?
O6 Co1 O4 C8 . . . . 171.8(2) ?
O6 Co1 O4 C8 2_575 . . . -13.8(2) ?
N4 Co1 O4 C8 . . . . -101.0(2) ?
N3 Co1 O4 C8 . . . . 79.0(2) ?
C24 C23 O7 C22 . . . . -57.5(3) ?
C21 C22 O7 C23 . . . . 57.5(3) ?
C23 C24 O8 C21 . . . . -58.3(3) ?
C22 C21 O8 C24 . . . . 58.0(3) ?
