#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/13/7111393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111393
loop_
_publ_author_name
'Jackson, W. Gregory'
'McKeon, Josephine A.'
'Zehnder, Margareta'
'Neuberger, Markus'
'Fallab, Silvio'
_publ_section_title
;
 The rediscovery of Alfred Werner's second hexol
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2322
_journal_page_last               2323
_journal_paper_doi               10.1039/b408277j
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
'H50 Co6 N14 O10 * 2 ZnCl4 * 2 ZnCl3H2O * 2 H2O'
_chemical_formula_sum            'Cl14 Co6 H58 N14 O14 Zn4'
_chemical_formula_weight         1590.00
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             04-22-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                114.307(7)
_cell_angle_beta                 105.416(6)
_cell_angle_gamma                94.686(8)
_cell_formula_units_Z            1
_cell_length_a                   10.4258(5)
_cell_length_b                   10.8203(11)
_cell_length_c                   12.1234(5)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    173
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1172.79(17)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47306
_diffrn_reflns_theta_full        28.998
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.105
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' darkgreen '
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.041771
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
2.26 -0.617 1.72
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0275
_refine_ls_wR_factor_gt          0.0263
_refine_ls_wR_factor_ref         0.0263
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4521
_reflns_number_total             6241
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b408277jsup1.cif
_cod_data_source_block           hexol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' H58 Co6 N14 O14 Zn4 Cl14'
_cod_database_code               7111393
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Co1 Co 0.49310(3) 0.64765(3) 0.71522(3) 0.0097 1.0000 Uani . . 0
Co2 Co 0.59692(3) 0.44016(3) 0.55304(3) 0.0079 1.0000 Uani . . 0
Co3 Co 0.79560(3) 0.31435(3) 0.66069(3) 0.0103 1.0000 Uani . . 0
O1 O 0.56910(14) 0.61965(15) 0.58233(13) 0.0095 1.0000 Uani . . 0
O2 O 0.32536(15) 0.58207(15) 0.57705(14) 0.0112 1.0000 Uani D U 0
O3 O 0.51683(15) 0.46498(15) 0.68227(14) 0.0110 1.0000 Uani D U 0
O4 O 0.77339(15) 0.49512(15) 0.68292(14) 0.0117 1.0000 Uani D U 0
O5 O 0.62054(15) 0.25796(15) 0.53383(14) 0.0116 1.0000 Uani D U 0
O6 O 0.2533(2) 0.1518(2) 0.34358(19) 0.0282 1.0000 Uani D U 0
N1 N 0.4722(2) 0.8334(2) 0.74049(19) 0.0167 1.0000 Uani D U 0
N2 N 0.4027(2) 0.6501(2) 0.83841(19) 0.0180 1.0000 Uani D U 0
N3 N 0.6720(2) 0.7162(2) 0.84543(18) 0.0156 1.0000 Uani D U 0
N4 N 0.7201(2) 0.3497(2) 0.79952(19) 0.0180 1.0000 Uani D U 0
N5 N 0.9790(2) 0.3864(2) 0.7842(2) 0.0182 1.0000 Uani D U 0
N6 N 0.7986(2) 0.1245(2) 0.6330(2) 0.0206 1.0000 Uani D U 0
N7 N 0.8652(2) 0.2850(2) 0.52118(18) 0.0146 1.0000 Uani D U 0
Zn1 Zn 0.27771(3) 0.20105(3) 0.72654(3) 0.0183 1.0000 Uani . . 0
Cl1 Cl 0.20046(6) 0.31451(6) 0.60433(6) 0.0202 1.0000 Uani . . 0
Cl2 Cl 0.33810(8) 0.37285(7) 0.92550(6) 0.0350 1.0000 Uani . . 0
Cl3 Cl 0.10154(7) 0.03357(7) 0.67817(7) 0.0313 1.0000 Uani . . 0
Cl4 Cl 0.44329(6) 0.10561(7) 0.65689(7) 0.0273 1.0000 Uani . . 0
Zn2 Zn 0.09178(3) 0.81357(3) 0.88000(3) 0.0207 1.0000 Uani . . 0
Cl5 Cl 0.02792(8) 0.73120(8) 1.00618(7) 0.0347 1.0000 Uani . . 0
Cl6 Cl 0.05485(6) 0.63386(6) 0.68868(6) 0.0217 1.0000 Uani . . 0
Cl7 Cl 0.30275(7) 0.94412(7) 0.97144(7) 0.0371 1.0000 Uani . . 0
O7 O -0.0372(2) 0.9329(2) 0.8583(2) 0.0347 1.0000 Uani D U 0
H2 H 0.285(3) 0.5134(19) 0.566(3) 0.022(7) 1.0000 Uiso D U 0
H3 H 0.4461(17) 0.417(3) 0.654(3) 0.021(7) 1.0000 Uiso D U 0
H4 H 0.828(3) 0.528(3) 0.665(3) 0.027(8) 1.0000 Uiso D U 0
H5 H 0.567(2) 0.219(3) 0.547(3) 0.015(7) 1.0000 Uiso D U 0
H6 H 0.309(3) 0.228(2) 0.372(3) 0.037(9) 1.0000 Uiso D U 0
H7 H 0.225(3) 0.173(3) 0.407(2) 0.026(8) 1.0000 Uiso D U 0
H8 H -0.107(2) 0.901(3) 0.792(2) 0.027(8) 1.0000 Uiso D U 0
H9 H 0.008(4) 1.013(2) 0.882(4) 0.059(11) 1.0000 Uiso D U 0
H11 H 0.445(3) 0.834(4) 0.6692(18) 0.031(8) 1.0000 Uiso D U 0
H12 H 0.416(2) 0.860(3) 0.778(3) 0.021(7) 1.0000 Uiso D U 0
H13 H 0.547(2) 0.890(3) 0.779(3) 0.038(9) 1.0000 Uiso D U 0
H21 H 0.3194(13) 0.616(4) 0.798(3) 0.033(8) 1.0000 Uiso D U 0
H22 H 0.413(4) 0.7296(18) 0.898(2) 0.034(8) 1.0000 Uiso D U 0
H23 H 0.424(4) 0.591(3) 0.864(3) 0.034(8) 1.0000 Uiso D U 0
H31 H 0.708(4) 0.7988(16) 0.869(4) 0.038(9) 1.0000 Uiso D U 0
H32 H 0.669(3) 0.702(3) 0.907(2) 0.019(7) 1.0000 Uiso D U 0
H33 H 0.725(3) 0.671(3) 0.813(3) 0.021(7) 1.0000 Uiso D U 0
H41 H 0.679(4) 0.414(3) 0.811(4) 0.050(10) 1.0000 Uiso D U 0
H42 H 0.774(4) 0.365(5) 0.871(2) 0.066(12) 1.0000 Uiso D U 0
H43 H 0.663(3) 0.277(3) 0.777(4) 0.045(10) 1.0000 Uiso D U 0
H51 H 0.990(4) 0.4709(14) 0.834(3) 0.033(8) 1.0000 Uiso D U 0
H52 H 0.997(3) 0.345(3) 0.830(3) 0.030(8) 1.0000 Uiso D U 0
H53 H 1.040(3) 0.385(4) 0.751(4) 0.046(10) 1.0000 Uiso D U 0
H61 H 0.775(4) 0.098(4) 0.682(3) 0.043(9) 1.0000 Uiso D U 0
H62 H 0.870(2) 0.100(3) 0.622(3) 0.028(8) 1.0000 Uiso D U 0
H63 H 0.739(3) 0.075(3) 0.5614(19) 0.037(9) 1.0000 Uiso D U 0
H71 H 0.9446(17) 0.328(4) 0.542(4) 0.040(9) 1.0000 Uiso D U 0
H72 H 0.864(4) 0.2017(15) 0.477(3) 0.038(9) 1.0000 Uiso D U 0
H73 H 0.822(3) 0.317(3) 0.475(3) 0.021(7) 1.0000 Uiso D U 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Co  ' 0.2990 0.9730 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Zn  ' 0.2220 1.4310 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co2 2_666 Co1 Co2 . 59.260(13) yes
Co2 2_666 Co1 O1 . 41.17(4) yes
Co2 . Co1 O1 . 41.64(4) yes
Co2 2_666 Co1 O2 . 41.65(4) yes
Co2 . Co1 O2 . 88.07(5) yes
O1 . Co1 O2 . 82.80(6) yes
Co2 2_666 Co1 O3 . 88.67(5) yes
Co2 . Co1 O3 . 42.01(4) yes
O1 . Co1 O3 . 83.62(6) yes
O2 . Co1 O3 . 92.91(7) yes
Co2 2_666 Co1 N1 . 88.61(6) yes
Co2 . Co1 N1 . 134.68(6) yes
O1 . Co1 N1 . 93.05(7) yes
O2 . Co1 N1 . 86.33(8) yes
O3 . Co1 N1 . 176.66(7) yes
Co2 2_666 Co1 N2 . 134.42(6) yes
Co2 . Co1 N2 . 132.13(6) yes
O1 . Co1 N2 . 172.31(8) yes
O2 . Co1 N2 . 92.97(8) yes
O3 . Co1 N2 . 90.20(8) yes
Co2 2_666 Co1 N3 . 133.22(6) yes
Co2 . Co1 N3 . 88.88(6) yes
O1 . Co1 N3 . 92.11(7) yes
O2 . Co1 N3 . 174.78(7) yes
O3 . Co1 N3 . 87.65(7) yes
N1 . Co1 N2 . 93.08(9) yes
N1 . Co1 N3 . 92.81(8) yes
N2 . Co1 N3 . 92.21(9) yes
Co1 2_666 Co2 Co1 . 120.740(13) yes
Co1 2_666 Co2 Co2 2_666 60.133(13) yes
Co1 . Co2 Co2 2_666 60.607(13) yes
Co1 2_666 Co2 O2 2_666 41.85(5) yes
Co1 . Co2 O2 2_666 136.92(5) yes
Co2 2_666 Co2 O2 2_666 88.96(5) yes
Co1 2_666 Co2 O1 2_666 41.81(4) yes
Co1 . Co2 O1 2_666 90.79(5) yes
Co2 2_666 Co2 O1 2_666 42.12(4) yes
O2 2_666 Co2 O1 2_666 83.64(6) yes
Co1 2_666 Co2 Co3 . 119.512(14) yes
Co1 . Co2 Co3 . 119.747(14) yes
Co2 2_666 Co2 Co3 . 179.501(17) yes
O2 2_666 Co2 Co3 . 90.93(5) yes
O1 2_666 Co2 Co3 . 137.38(4) yes
Co1 2_666 Co2 O1 . 90.27(4) yes
Co1 . Co2 O1 . 42.14(4) yes
Co2 2_666 Co2 O1 . 41.98(4) yes
O2 2_666 Co2 O1 . 94.79(6) yes
O1 2_666 Co2 O1 . 84.10(7) yes
Co1 2_666 Co2 O3 . 137.43(5) yes
Co1 . Co2 O3 . 42.01(4) yes
Co2 2_666 Co2 O3 . 89.82(5) yes
O2 2_666 Co2 O3 . 178.75(6) yes
O1 2_666 Co2 O3 . 95.62(6) yes
Co1 2_666 Co2 O4 . 134.35(5) yes
Co1 . Co2 O4 . 93.05(5) yes
Co2 2_666 Co2 O4 . 139.67(5) yes
O2 2_666 Co2 O4 . 92.58(7) yes
O1 2_666 Co2 O4 . 175.91(6) yes
Co1 2_666 Co2 O5 . 93.22(5) yes
Co1 . Co2 O5 . 133.49(5) yes
Co2 2_666 Co2 O5 . 138.71(5) yes
O2 2_666 Co2 O5 . 89.58(6) yes
O1 2_666 Co2 O5 . 96.75(6) yes
Co3 . Co2 O1 . 138.52(5) yes
Co3 . Co2 O3 . 90.29(5) yes
O1 . Co2 O3 . 84.13(6) yes
Co3 . Co2 O4 . 40.82(4) yes
O1 . Co2 O4 . 97.82(6) yes
O3 . Co2 O4 . 88.18(7) yes
Co3 . Co2 O5 . 40.80(5) yes
O1 . Co2 O5 . 175.62(6) yes
O3 . Co2 O5 . 91.51(6) yes
O4 . Co2 O5 . 81.62(6) yes
Co2 . Co3 O4 . 41.52(5) yes
Co2 . Co3 O5 . 41.56(4) yes
O4 . Co3 O5 . 83.08(6) yes
Co2 . Co3 N4 . 89.78(6) yes
O4 . Co3 N4 . 85.71(8) yes
O5 . Co3 N4 . 93.21(8) yes
Co2 . Co3 N5 . 133.54(6) yes
O4 . Co3 N5 . 92.19(8) yes
O5 . Co3 N5 . 173.93(7) yes
N4 . Co3 N5 . 90.21(9) yes
Co2 . Co3 N6 . 133.51(7) yes
O4 . Co3 N6 . 174.29(8) yes
O5 . Co3 N6 . 91.98(8) yes
N4 . Co3 N6 . 91.75(9) yes
N5 . Co3 N6 . 92.93(9) yes
Co2 . Co3 N7 . 87.58(6) yes
O4 . Co3 N7 . 91.96(7) yes
O5 . Co3 N7 . 85.18(8) yes
N4 . Co3 N7 . 177.31(8) yes
N5 . Co3 N7 . 91.21(9) yes
N6 . Co3 N7 . 90.46(9) yes
Co1 . O1 Co2 . 96.23(6) yes
Co1 . O1 Co2 2_666 97.02(7) yes
Co2 . O1 Co2 2_666 95.90(7) yes
Co1 . O2 Co2 2_666 96.50(7) yes
Co1 . O2 H2 . 112(2) no
Co2 2_666 O2 H2 . 112(2) no
Co1 . O3 Co2 . 95.98(7) yes
Co1 . O3 H3 . 108(2) no
Co2 . O3 H3 . 111(2) no
Co2 . O4 Co3 . 97.66(7) yes
Co2 . O4 H4 . 111(3) no
Co3 . O4 H4 . 110(3) no
Co2 . O5 Co3 . 97.64(7) yes
Co2 . O5 H5 . 115(2) no
Co3 . O5 H5 . 113(2) no
H6 . O6 H7 . 97(3) no
Co1 . N1 H11 . 110(2) no
Co1 . N1 H12 . 112(2) no
H11 . N1 H12 . 108(3) no
Co1 . N1 H13 . 111(3) no
H11 . N1 H13 . 105(3) no
H12 . N1 H13 . 111(3) no
Co1 . N2 H21 . 108(3) no
Co1 . N2 H22 . 114(3) no
H21 . N2 H22 . 110(4) no
Co1 . N2 H23 . 110(3) no
H21 . N2 H23 . 100(3) no
H22 . N2 H23 . 114(4) no
Co1 . N3 H31 . 115(3) no
Co1 . N3 H32 . 110(2) no
H31 . N3 H32 . 112(3) no
Co1 . N3 H33 . 107(2) no
H31 . N3 H33 . 104(3) no
H32 . N3 H33 . 108(3) no
Co3 . N4 H41 . 112(3) no
Co3 . N4 H42 . 117(3) no
H41 . N4 H42 . 108(4) no
Co3 . N4 H43 . 106(3) no
H41 . N4 H43 . 108(4) no
H42 . N4 H43 . 105(4) no
Co3 . N5 H51 . 111(3) no
Co3 . N5 H52 . 113(2) no
H51 . N5 H52 . 107(3) no
Co3 . N5 H53 . 114(3) no
H51 . N5 H53 . 103(4) no
H52 . N5 H53 . 108(4) no
Co3 . N6 H61 . 118(3) no
Co3 . N6 H62 . 114(2) no
H61 . N6 H62 . 111(4) no
Co3 . N6 H63 . 105(3) no
H61 . N6 H63 . 103(4) no
H62 . N6 H63 . 103(3) no
Co3 . N7 H71 . 116(3) no
Co3 . N7 H72 . 113(3) no
H71 . N7 H72 . 106(4) no
Co3 . N7 H73 . 110(2) no
H71 . N7 H73 . 101(3) no
H72 . N7 H73 . 110(3) no
Cl1 . Zn1 Cl2 . 101.82(3) yes
Cl1 . Zn1 Cl3 . 106.45(3) yes
Cl2 . Zn1 Cl3 . 114.15(3) yes
Cl1 . Zn1 Cl4 . 104.95(3) yes
Cl2 . Zn1 Cl4 . 118.06(3) yes
Cl3 . Zn1 Cl4 . 109.95(3) yes
Cl5 . Zn2 Cl6 . 108.07(3) yes
Cl5 . Zn2 Cl7 . 112.95(3) yes
Cl6 . Zn2 Cl7 . 114.48(3) yes
Cl5 . Zn2 O7 . 104.12(8) yes
Cl6 . Zn2 O7 . 108.30(6) yes
Cl7 . Zn2 O7 . 108.33(7) yes
Zn2 . O7 H8 . 120(2) no
Zn2 . O7 H9 . 108(3) no
H8 . O7 H9 . 117(4) no
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 Co2 2_666 2.8369(4) yes
Co1 Co2 . 2.8236(5) yes
Co1 O1 . 1.9056(14) yes
Co1 O2 . 1.9050(15) yes
Co1 O3 . 1.9000(15) yes
Co1 N1 . 1.9447(19) yes
Co1 N2 . 1.960(2) yes
Co1 N3 . 1.941(2) yes
Co2 Co2 2_666 2.7985(6) yes
Co2 O2 2_666 1.8975(15) yes
Co2 O1 2_666 1.8817(15) yes
Co2 Co3 . 2.8867(4) yes
Co2 O1 . 1.8871(14) yes
Co2 O3 . 1.8999(15) yes
Co2 O4 . 1.9309(15) yes
Co2 O5 . 1.9322(15) yes
Co3 O4 . 1.9040(15) yes
Co3 O5 . 1.9031(15) yes
Co3 N4 . 1.955(2) yes
Co3 N5 . 1.944(2) yes
Co3 N6 . 1.945(2) yes
Co3 N7 . 1.9331(19) yes
O2 H2 . 0.765(10) no
O3 H3 . 0.768(10) no
O4 H4 . 0.764(10) no
O5 H5 . 0.764(10) no
O6 H6 . 0.842(10) no
O6 H7 . 0.845(10) no
N1 H11 . 0.839(10) no
N1 H12 . 0.838(10) no
N1 H13 . 0.835(10) no
N2 H21 . 0.839(10) no
N2 H22 . 0.839(10) no
N2 H23 . 0.836(10) no
N3 H31 . 0.837(10) no
N3 H32 . 0.837(10) no
N3 H33 . 0.841(10) no
N4 H41 . 0.833(10) no
N4 H42 . 0.834(10) no
N4 H43 . 0.838(10) no
N5 H51 . 0.837(10) no
N5 H52 . 0.837(10) no
N5 H53 . 0.838(10) no
N6 H61 . 0.837(10) no
N6 H62 . 0.839(10) no
N6 H63 . 0.839(10) no
N7 H71 . 0.835(10) no
N7 H72 . 0.835(10) no
N7 H73 . 0.834(10) no
Zn1 Cl1 . 2.3186(6) yes
Zn1 Cl2 . 2.2316(8) yes
Zn1 Cl3 . 2.2383(7) yes
Zn1 Cl4 . 2.2601(7) yes
Zn2 Cl5 . 2.2682(7) yes
Zn2 Cl6 . 2.2359(7) yes
Zn2 Cl7 . 2.2291(8) yes
Zn2 O7 . 1.979(2) yes
O7 H8 . 0.847(10) no
O7 H9 . 0.844(10) no
