#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:29:49 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210680
loop_
_publ_author_name
'Li, Huijun'
'Han, Yi'
'Lv, Xiaofeng'
'Du, Shanshan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 3D CoII, NiII, CoII-doped NiII noninterpenetrated ladder-polymers:
 structural and magnetic studies
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3672
_journal_paper_doi               10.1039/c3ce00061c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C52 H40 Co4 N4 O22'
_chemical_formula_weight         1308.60
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.715(6)
_cell_angle_beta                 99.403(5)
_cell_angle_gamma                90.774(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0483(6)
_cell_length_b                   20.7209(11)
_cell_length_c                   22.0818(14)
_cell_measurement_reflns_used    10165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2205
_cell_measurement_theta_min      2.9720
_cell_volume                     4473.1(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43042
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         16629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      3.580
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                7900
_reflns_number_total             16629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00061c.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_cell_volume        4473.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210680
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.8317(2) 0.17147(11) 0.45629(11) 0.0314(7) Uani 1 1 d . . .
Co2 Co 0.7512(2) 0.33651(12) 0.57974(11) 0.0320(7) Uani 1 1 d . . .
Co3 Co 0.2678(2) 0.67131(11) 0.92495(11) 0.0315(7) Uani 1 1 d . . .
Co4 Co 0.1874(2) 0.83654(11) 1.04737(11) 0.0320(7) Uani 1 1 d . . .
N1 N 0.7932(13) 0.0875(7) 0.3528(7) 0.035(4) Uani 1 1 d . . .
N2 N 0.2247(13) -0.0772(7) 0.1497(7) 0.039(4) Uani 1 1 d . . .
O1 O 1.0080(11) -0.1531(6) 0.0492(6) 0.052(4) Uani 1 1 d . . .
O2 O 0.8974(11) -0.2443(7) -0.0400(7) 0.059(4) Uani 1 1 d . . .
O3 O 0.4269(10) -0.2559(6) -0.0362(6) 0.049(4) Uani 1 1 d . . .
O4 O 0.3701(11) -0.1642(7) 0.0502(7) 0.058(4) Uani 1 1 d . . .
O5 O 0.6504(11) 0.1700(7) 0.4563(7) 0.066(5) Uani 1 1 d . A .
O6 O 0.5944(11) 0.2631(6) 0.5417(6) 0.051(4) Uani 1 1 d . A .
O7 O 0.1220(11) 0.2544(7) 0.5428(7) 0.067(5) Uani 1 1 d . . .
O8 O 0.0114(11) 0.1654(7) 0.4522(6) 0.051(4) Uani 1 1 d . . .
O9 O 0.2676(12) 0.6626(7) 0.8310(6) 0.053(4) Uani 1 1 d . A .
O10 O 0.1720(14) 0.7521(7) 0.8198(7) 0.065(5) Uani 1 1 d . . .
O11 O 0.1734(13) 0.7557(6) 0.5859(6) 0.053(4) Uani 1 1 d . . .
O12 O 0.2524(15) 0.6629(7) 0.5112(7) 0.063(4) Uani 1 1 d . . .
O13 O 0.7546(13) 0.3455(7) 0.6742(6) 0.053(4) Uani 1 1 d . A .
O14 O 0.8396(15) 0.2526(7) 0.6823(7) 0.070(5) Uani 1 1 d . . .
O15 O 0.8103(13) 0.2361(6) 0.9090(6) 0.049(4) Uani 1 1 d . . .
O16 O 0.7310(14) 0.3286(7) 0.9844(7) 0.059(4) Uani 1 1 d . . .
O17 O 0.8381(16) 0.0907(7) 0.4936(8) 0.081(5) Uani 1 1 d . . .
H1W H 0.8931 0.0915 0.5258 0.121 Uiso 1 1 d R . .
H2W H 0.7740 0.0935 0.5109 0.121 Uiso 1 1 d R . .
O18 O 0.8828(10) 0.2535(6) 0.5635(5) 0.034(3) Uani 1 1 d D A .
H9W H 0.9663 0.2749 0.5724 0.041 Uiso 1 1 calc R . .
H10W H 0.8785 0.2318 0.5943 0.041 Uiso 1 1 calc R . .
O19 O 0.9069(15) 0.4167(7) 0.6219(8) 0.080(5) Uani 1 1 d . A .
H3W H 0.9359 0.4371 0.6006 0.119 Uiso 1 1 d R . .
H4W H 0.9715 0.4117 0.6456 0.119 Uiso 1 1 d R . .
O20 O 0.1112(14) 0.5922(7) 0.8843(8) 0.081(5) Uani 1 1 d . B .
H5W H 0.0552 0.5911 0.8524 0.122 Uiso 1 1 d R . .
H6W H 0.0696 0.5848 0.9102 0.122 Uiso 1 1 d R . .
O21 O 0.1371(10) 0.7540(5) 0.9407(5) 0.034(3) Uani 1 1 d . B .
H11W H 0.1415 0.7753 0.9097 0.040 Uiso 1 1 calc R . .
H12W H 0.0536 0.7326 0.9319 0.040 Uiso 1 1 calc R . .
O22 O 0.1860(16) 0.9144(7) 1.0072(8) 0.081(5) Uani 1 1 d . B .
H7W H 0.2422 0.9426 1.0069 0.121 Uiso 1 1 d R . .
H8W H 0.1280 0.9126 0.9759 0.121 Uiso 1 1 d R . .
C1 C 0.7160(19) 0.0329(12) 0.3341(11) 0.067(7) Uani 1 1 d . . .
H1A H 0.6752 0.0301 0.3666 0.081 Uiso 1 1 calc R . .
C2 C 0.689(2) -0.0234(11) 0.2669(11) 0.070(8) Uani 1 1 d . . .
H2A H 0.6308 -0.0613 0.2563 0.084 Uiso 1 1 calc R . .
C3 C 0.7465(16) -0.0226(9) 0.2187(10) 0.046(5) Uani 1 1 d . . .
C4 C 0.8283(19) 0.0393(11) 0.2375(11) 0.070(7) Uani 1 1 d . . .
H4A H 0.8675 0.0449 0.2056 0.084 Uiso 1 1 calc R . .
C5 C 0.848(2) 0.0927(11) 0.3071(11) 0.064(7) Uani 1 1 d . . .
H5A H 0.9032 0.1329 0.3203 0.077 Uiso 1 1 calc R . .
C6 C 0.7219(16) -0.0808(9) 0.1473(9) 0.043(5) Uani 1 1 d . . .
C7 C 0.6053(15) -0.1118(9) 0.1154(9) 0.043(5) Uani 1 1 d . . .
H7A H 0.5404 -0.0945 0.1382 0.051 Uiso 1 1 calc R . .
C8 C 0.5802(16) -0.1686(9) 0.0499(9) 0.040(5) Uani 1 1 d . . .
C9 C 0.6799(15) -0.1950(9) 0.0164(8) 0.036(5) Uani 1 1 d . . .
H9A H 0.6662 -0.2339 -0.0268 0.043 Uiso 1 1 calc R . .
C10 C 0.7977(15) -0.1629(9) 0.0482(9) 0.033(4) Uani 1 1 d . . .
C11 C 0.8187(16) -0.1059(9) 0.1130(9) 0.045(5) Uani 1 1 d . . .
H11A H 0.8983 -0.0842 0.1337 0.054 Uiso 1 1 calc R . .
C12 C 0.9090(15) -0.1898(9) 0.0156(9) 0.036(4) Uani 1 1 d . . .
C13 C 0.4486(16) -0.2001(9) 0.0175(9) 0.038(5) Uani 1 1 d . . .
C14 C 0.3117(19) -0.0773(12) 0.1969(11) 0.065(7) Uani 1 1 d . . .
H14A H 0.3566 -0.1172 0.1860 0.078 Uiso 1 1 calc R . .
C15 C 0.342(2) -0.0209(13) 0.2632(12) 0.100(11) Uani 1 1 d . . .
H15A H 0.4107 -0.0220 0.2933 0.120 Uiso 1 1 calc R . .
C16 C 0.2735(16) 0.0341(10) 0.2829(9) 0.044(5) Uani 1 1 d . . .
C17 C 0.184(2) 0.0368(11) 0.2337(12) 0.073(8) Uani 1 1 d . . .
H17A H 0.1362 0.0757 0.2441 0.087 Uiso 1 1 calc R . .
C18 C 0.164(2) -0.0194(12) 0.1675(10) 0.072(8) Uani 1 1 d . . .
H18A H 0.1047 -0.0158 0.1342 0.087 Uiso 1 1 calc RD . .
C19 C 0.2988(16) 0.0938(9) 0.3540(9) 0.042(5) Uani 1 1 d . . .
C20 C 0.4174(14) 0.1209(9) 0.3887(8) 0.037(5) Uani 1 1 d . . .
H20A H 0.4834 0.1010 0.3680 0.044 Uiso 1 1 calc R . .
C21 C 0.4396(15) 0.1773(9) 0.4539(9) 0.037(5) Uani 1 1 d . A .
C22 C 0.3410(14) 0.2052(9) 0.4858(8) 0.036(5) Uani 1 1 d . . .
H22A H 0.3556 0.2431 0.5296 0.043 Uiso 1 1 calc R . .
C23 C 0.2218(15) 0.1774(9) 0.4529(9) 0.037(5) Uani 1 1 d . . .
C24 C 0.2020(15) 0.1215(9) 0.3880(9) 0.049(6) Uani 1 1 d . . .
H24A H 0.1218 0.1016 0.3662 0.059 Uiso 1 1 calc R . .
C25 C 0.1105(16) 0.2019(10) 0.4868(9) 0.042(5) Uani 1 1 d . . .
C26 C 0.5710(16) 0.2062(10) 0.4872(9) 0.038(5) Uani 1 1 d . . .
N3 N 0.6300(14) 0.4219(8) 0.6030(7) 0.041(4) Uani 0.45(2) 1 d P A 1
C27 C 0.642(4) 0.473(2) 0.593(2) 0.042(12) Uani 0.45(2) 1 d P A 1
H27A H 0.7091 0.4766 0.5733 0.050 Uiso 0.45(2) 1 calc PR A 1
C28 C 0.568(5) 0.527(2) 0.606(2) 0.045(13) Uani 0.45(2) 1 d P A 1
H28A H 0.5871 0.5638 0.5947 0.054 Uiso 0.45(2) 1 calc PR A 1
C29 C 0.469(2) 0.5303(11) 0.6334(10) 0.051(6) Uani 0.45(2) 1 d P A 1
C30 C 0.444(4) 0.4654(19) 0.647(2) 0.038(11) Uani 0.45(2) 1 d P A 1
H30A H 0.3768 0.4612 0.6661 0.045 Uiso 0.45(2) 1 calc PR A 1
C31 C 0.528(3) 0.4122(18) 0.6296(18) 0.028(10) Uani 0.45(2) 1 d P A 1
H31A H 0.5160 0.3710 0.6357 0.033 Uiso 0.45(2) 1 calc PR A 1
N3' N 0.6300(14) 0.4219(8) 0.6030(7) 0.041(4) Uani 0.55(2) 1 d P A 2
C27' C 0.533(4) 0.424(2) 0.5570(17) 0.058(12) Uani 0.55(2) 1 d P A 2
H27B H 0.5191 0.3852 0.5135 0.070 Uiso 0.55(2) 1 calc PR A 2
C28' C 0.456(4) 0.476(2) 0.5691(17) 0.057(12) Uani 0.55(2) 1 d P A 2
H28B H 0.3948 0.4756 0.5342 0.069 Uiso 0.55(2) 1 calc PR A 2
C29' C 0.469(2) 0.5303(11) 0.6334(10) 0.051(6) Uani 0.55(2) 1 d P A 2
C30' C 0.580(4) 0.5386(17) 0.6806(18) 0.051(11) Uani 0.55(2) 1 d P A 2
H30B H 0.6008 0.5796 0.7221 0.061 Uiso 0.55(2) 1 calc PR A 2
C31' C 0.655(3) 0.4836(17) 0.6624(19) 0.047(10) Uani 0.55(2) 1 d P A 2
H31B H 0.7281 0.4888 0.6926 0.056 Uiso 0.55(2) 1 calc PR A 2
C32 C 0.383(2) 0.5871(11) 0.6489(9) 0.053(6) Uani 1 1 d . . .
C33 C 0.346(2) 0.6167(11) 0.7120(10) 0.065(7) Uani 1 1 d . A .
H33A H 0.3734 0.5987 0.7433 0.078 Uiso 1 1 calc R . .
C34 C 0.2708(19) 0.6718(10) 0.7295(9) 0.049(5) Uani 1 1 d . . .
C35 C 0.2322(18) 0.7001(9) 0.6850(9) 0.045(5) Uani 1 1 d . A .
H35A H 0.1839 0.7386 0.6973 0.054 Uiso 1 1 calc R . .
C36 C 0.2664(17) 0.6706(10) 0.6203(9) 0.042(5) Uani 1 1 d . . .
C37 C 0.3448(18) 0.6154(10) 0.6050(9) 0.051(6) Uani 1 1 d . A .
H37A H 0.3712 0.5976 0.5633 0.061 Uiso 1 1 calc R . .
C38 C 0.2264(17) 0.6999(10) 0.5680(10) 0.042(5) Uani 1 1 d . A .
C39 C 0.2313(18) 0.6995(10) 0.7990(10) 0.045(5) Uani 1 1 d . A .
N4 N 0.3863(14) 0.5856(8) 0.9017(8) 0.043(4) Uani 0.514(19) 1 d P B 1
C40 C 0.491(3) 0.5930(17) 0.8751(16) 0.029(8) Uani 0.514(19) 1 d P B 1
H40A H 0.5082 0.6343 0.8701 0.034 Uiso 0.514(19) 1 calc PR B 1
C41 C 0.565(4) 0.5392(17) 0.8572(17) 0.040(10) Uani 0.514(19) 1 d P B 1
H41A H 0.6325 0.5423 0.8377 0.049 Uiso 0.514(19) 1 calc PR B 1
C42 C 0.5401(19) 0.4739(10) 0.8685(9) 0.047(5) Uani 0.514(19) 1 d P B 1
C43 C 0.440(3) 0.4771(19) 0.8955(19) 0.041(10) Uani 0.514(19) 1 d P B 1
H43A H 0.4186 0.4395 0.9051 0.049 Uiso 0.514(19) 1 calc PR B 1
C44 C 0.367(4) 0.5334(19) 0.9100(19) 0.046(11) Uani 0.514(19) 1 d P B 1
H44A H 0.2976 0.5304 0.9277 0.055 Uiso 0.514(19) 1 calc PR B 1
N4' N 0.3863(14) 0.5856(8) 0.9017(8) 0.043(4) Uani 0.486(19) 1 d P B 2
C40' C 0.481(4) 0.5814(19) 0.9478(19) 0.046(12) Uani 0.486(19) 1 d P B 2
H40B H 0.4950 0.6185 0.9921 0.055 Uiso 0.486(19) 1 calc PR B 2
C41' C 0.557(4) 0.526(2) 0.934(2) 0.056(13) Uani 0.486(19) 1 d P B 2
H41B H 0.6176 0.5241 0.9678 0.068 Uiso 0.486(19) 1 calc PR B 2
C42' C 0.5401(19) 0.4739(10) 0.8685(9) 0.047(5) Uani 0.486(19) 1 d P B 2
C43' C 0.436(4) 0.467(2) 0.8224(19) 0.046(11) Uani 0.486(19) 1 d P B 2
H43B H 0.4167 0.4264 0.7805 0.055 Uiso 0.486(19) 1 calc PR B 2
C44' C 0.361(4) 0.5225(18) 0.840(2) 0.038(10) Uani 0.486(19) 1 d P B 2
H44B H 0.2889 0.5175 0.8096 0.046 Uiso 0.486(19) 1 calc PR B 2
C45 C 0.6217(18) 0.4127(10) 0.8504(10) 0.049(5) Uani 1 1 d . . .
C46 C 0.6668(19) 0.3880(10) 0.7892(9) 0.051(6) Uani 1 1 d . B .
H46A H 0.6490 0.4103 0.7606 0.061 Uiso 1 1 calc R . .
C47 C 0.7382(17) 0.3300(10) 0.7711(9) 0.042(5) Uani 1 1 d . . .
C48 C 0.7685(17) 0.2990(9) 0.8148(9) 0.043(5) Uani 1 1 d . B .
H48A H 0.8156 0.2600 0.8022 0.051 Uiso 1 1 calc R . .
C49 C 0.7298(18) 0.3248(9) 0.8777(10) 0.043(5) Uani 1 1 d . . .
C50 C 0.6557(19) 0.3809(10) 0.8938(9) 0.048(5) Uani 1 1 d . B .
H50A H 0.6278 0.3979 0.9350 0.058 Uiso 1 1 calc R . .
C51 C 0.7802(18) 0.3066(10) 0.7041(9) 0.043(5) Uani 1 1 d . A .
C52 C 0.7592(17) 0.2933(9) 0.9262(10) 0.041(5) Uani 1 1 d . B .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O8 176.0(5) . 1_655
O5 Co1 O11 92.9(6) . 2_666
O8 Co1 O11 89.3(6) 1_655 2_666
O5 Co1 N1 88.9(5) . .
O8 Co1 N1 87.8(5) 1_655 .
O11 Co1 N1 86.9(5) 2_666 .
O5 Co1 O17 88.1(7) . .
O8 Co1 O17 89.5(6) 1_655 .
O11 Co1 O17 176.3(5) 2_666 .
N1 Co1 O17 89.6(6) . .
O5 Co1 O18 94.3(5) . .
O8 Co1 O18 88.9(4) 1_655 .
O11 Co1 O18 95.5(4) 2_666 .
N1 Co1 O18 175.9(5) . .
O17 Co1 O18 88.0(5) . .
O13 Co2 O12 174.9(5) . 2_666
O13 Co2 O6 90.8(6) . .
O12 Co2 O6 92.2(6) 2_666 .
O13 Co2 O19 88.1(6) . .
O12 Co2 O19 88.7(6) 2_666 .
O6 Co2 O19 176.9(5) . .
O13 Co2 N3 87.9(5) . .
O12 Co2 N3 88.0(6) 2_666 .
O6 Co2 N3 88.1(6) . .
O19 Co2 N3 89.0(6) . .
O13 Co2 O18 89.0(4) . .
O12 Co2 O18 95.0(5) 2_666 .
O6 Co2 O18 94.7(4) . .
O19 Co2 O18 88.2(5) . .
N3 Co2 O18 175.9(5) . .
O16 Co3 O9 175.4(5) 2_667 .
O16 Co3 O3 92.0(6) 2_667 1_566
O9 Co3 O3 90.4(6) . 1_566
O16 Co3 N4 88.6(6) 2_667 .
O9 Co3 N4 87.5(6) . .
O3 Co3 N4 88.0(6) 1_566 .
O16 Co3 O20 87.7(6) 2_667 .
O9 Co3 O20 89.7(6) . .
O3 Co3 O20 177.0(5) 1_566 .
N4 Co3 O20 88.9(6) . .
O16 Co3 O21 94.4(5) 2_667 .
O9 Co3 O21 89.3(5) . .
O3 Co3 O21 95.3(4) 1_566 .
N4 Co3 O21 175.4(5) . .
O20 Co3 O21 87.7(5) . .
O1 Co4 O4 174.9(5) 1_466 1_566
O1 Co4 O15 91.7(6) 1_466 2_667
O4 Co4 O15 91.3(6) 1_566 2_667
O1 Co4 O22 88.0(6) 1_466 .
O4 Co4 O22 88.9(7) 1_566 .
O15 Co4 O22 177.5(5) 2_667 .
O1 Co4 N2 87.5(5) 1_466 1_566
O4 Co4 N2 88.5(5) 1_566 1_566
O15 Co4 N2 88.0(6) 2_667 1_566
O22 Co4 N2 89.5(6) . 1_566
O1 Co4 O21 88.9(4) 1_466 .
O4 Co4 O21 95.0(4) 1_566 .
O15 Co4 O21 95.5(4) 2_667 .
O22 Co4 O21 86.9(5) . .
N2 Co4 O21 175.0(5) 1_566 .
C1 N1 C5 118.3(17) . .
C1 N1 Co1 122.2(13) . .
C5 N1 Co1 119.4(13) . .
C14 N2 C18 115.7(16) . .
C14 N2 Co4 122.2(12) . 1_544
C18 N2 Co4 122.0(13) . 1_544
C12 O1 Co4 136.5(11) . 1_644
C13 O3 Co3 127.5(11) . 1_544
C13 O4 Co4 141.7(11) . 1_544
C26 O5 Co1 142.4(12) . .
C26 O6 Co2 128.3(11) . .
C25 O8 Co1 137.0(11) . 1_455
C39 O9 Co3 135.6(12) . .
C38 O11 Co1 126.7(12) . 2_666
C38 O12 Co2 140.6(13) . 2_666
C51 O13 Co2 136.1(12) . .
C52 O15 Co4 127.4(12) . 2_667
C52 O16 Co3 143.3(13) . 2_667
Co1 O17 H1W 124.2 . .
Co1 O17 H2W 105.7 . .
H1W O17 H2W 100.8 . .
Co1 O18 Co2 107.5(5) . .
Co1 O18 H9W 110.2 . .
Co2 O18 H9W 110.2 . .
Co1 O18 H10W 110.2 . .
Co2 O18 H10W 110.2 . .
H9W O18 H10W 108.5 . .
Co2 O19 H3W 125.0 . .
Co2 O19 H4W 120.8 . .
H3W O19 H4W 102.4 . .
Co3 O20 H5W 120.4 . .
Co3 O20 H6W 121.7 . .
H5W O20 H6W 102.1 . .
Co4 O21 Co3 107.8(5) . .
Co4 O21 H11W 110.1 . .
Co3 O21 H11W 110.1 . .
Co4 O21 H12W 110.1 . .
Co3 O21 H12W 110.1 . .
H11W O21 H12W 108.5 . .
Co4 O22 H7W 133.0 . .
Co4 O22 H8W 121.4 . .
H7W O22 H8W 103.1 . .
N1 C1 C2 124(2) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 120(2) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 C3 C4 116.6(18) . .
C2 C3 C6 122.5(18) . .
C4 C3 C6 120.8(19) . .
C3 C4 C5 118(2) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
N1 C5 C4 123(2) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
C7 C6 C11 119.0(15) . .
C7 C6 C3 120.9(15) . .
C11 C6 C3 120.1(15) . .
C6 C7 C8 122.2(15) . .
C6 C7 H7A 118.9 . .
C8 C7 H7A 118.9 . .
C7 C8 C9 118.2(15) . .
C7 C8 C13 119.4(14) . .
C9 C8 C13 122.4(14) . .
C10 C9 C8 119.6(14) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C9 C10 C11 120.4(15) . .
C9 C10 C12 122.2(14) . .
C11 C10 C12 117.4(15) . .
C10 C11 C6 120.6(15) . .
C10 C11 H11A 119.7 . .
C6 C11 H11A 119.7 . .
O2 C12 O1 125.1(16) . .
O2 C12 C10 120.5(15) . .
O1 C12 C10 114.4(14) . .
O3 C13 O4 126.2(16) . .
O3 C13 C8 119.8(15) . .
O4 C13 C8 114.0(14) . .
N2 C14 C15 124(2) . .
N2 C14 H14A 118.0 . .
C15 C14 H14A 118.0 . .
C16 C15 C14 120(2) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 116.9(18) . .
C15 C16 C19 122.0(18) . .
C17 C16 C19 120.9(16) . .
C16 C17 C18 119(2) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
N2 C18 C17 124(2) . .
N2 C18 H18A 118.2 . .
C17 C18 H18A 118.2 . .
C20 C19 C24 118.2(15) . .
C20 C19 C16 121.5(14) . .
C24 C19 C16 120.3(15) . .
C19 C20 C21 120.9(14) . .
C19 C20 H20A 119.5 . .
C21 C20 H20A 119.5 . .
C20 C21 C22 119.5(15) . .
C20 C21 C26 117.9(14) . .
C22 C21 C26 122.5(14) . .
C23 C22 C21 120.5(15) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C24 C23 C22 118.9(15) . .
C24 C23 C25 117.9(15) . .
C22 C23 C25 123.1(14) . .
C23 C24 C19 121.8(16) . .
C23 C24 H24A 119.1 . .
C19 C24 H24A 119.1 . .
O7 C25 O8 125.4(15) . .
O7 C25 C23 120.4(16) . .
O8 C25 C23 114.2(14) . .
O6 C26 O5 124.8(17) . .
O6 C26 C21 119.9(15) . .
O5 C26 C21 115.3(15) . .
C27 N3 C31 120(3) . .
C27 N3 Co2 125(3) . .
C31 N3 Co2 115.2(17) . .
N3 C27 C28 127(4) . .
N3 C27 H27A 116.7 . .
C28 C27 H27A 116.7 . .
C29 C28 C27 124(4) . .
C29 C28 H28A 118.0 . .
C27 C28 H28A 118.0 . .
C28 C29 C32 127(3) . .
C28 C29 C30 114(2) . .
C32 C29 C30 120(2) . .
C31 C30 C29 117(3) . .
C31 C30 H30A 121.7 . .
C29 C30 H30A 121.7 . .
N3 C31 C30 120(3) . .
N3 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C28' C27' H27B 117.1 . .
C27' C28' H28B 120.9 . .
C31' C30' H30B 121.3 . .
C30' C31' H31B 117.9 . .
C37 C32 C33 117.7(17) . .
C37 C32 C29 121.9(16) . .
C33 C32 C29 120.3(17) . .
C34 C33 C32 122.0(19) . .
C34 C33 H33A 119.0 . .
C32 C33 H33A 119.0 . .
C35 C34 C33 120.0(18) . .
C35 C34 C39 121.5(17) . .
C33 C34 C39 118.5(18) . .
C34 C35 C36 119.3(17) . .
C34 C35 H35A 120.3 . .
C36 C35 H35A 120.3 . .
C37 C36 C35 118.7(17) . .
C37 C36 C38 119.3(15) . .
C35 C36 C38 121.9(16) . .
C32 C37 C36 122.2(16) . .
C32 C37 H37A 118.9 . .
C36 C37 H37A 118.9 . .
O11 C38 O12 127.8(19) . .
O11 C38 C36 118.7(16) . .
O12 C38 C36 113.5(16) . .
O10 C39 O9 125.9(18) . .
O10 C39 C34 121.6(19) . .
O9 C39 C34 112.5(16) . .
C44 N4 C40 120(3) . .
C44 N4 Co3 123(2) . .
C40 N4 Co3 116.7(17) . .
C41 C40 N4 119(3) . .
C41 C40 H40A 120.6 . .
N4 C40 H40A 120.6 . .
C40 C41 C42 120(3) . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
C43 C42 C41 112(2) . .
C43 C42 C45 125(2) . .
C41 C42 C45 122(2) . .
C42 C43 C44 123(3) . .
C42 C43 H43A 118.4 . .
C44 C43 H43A 118.4 . .
N4 C44 C43 125(4) . .
N4 C44 H44A 117.5 . .
C43 C44 H44A 117.5 . .
C41' C40' H40B 117.5 . .
C40' C41' H41B 121.5 . .
C44' C43' H43B 121.2 . .
C43' C44' H44B 118.0 . .
C50 C45 C46 118.6(17) . .
C50 C45 C42 121.7(16) . .
C46 C45 C42 119.7(17) . .
C47 C46 C45 119.9(18) . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C48 C47 C46 119.9(16) . .
C48 C47 C51 124.1(17) . .
C46 C47 C51 116.0(17) . .
C47 C48 C49 121.3(17) . .
C47 C48 H48A 119.3 . .
C49 C48 H48A 119.3 . .
C50 C49 C48 118.0(18) . .
C50 C49 C52 118.5(16) . .
C48 C49 C52 123.5(16) . .
C49 C50 C45 122.2(17) . .
C49 C50 H50A 118.9 . .
C45 C50 H50A 118.9 . .
O13 C51 O14 124.2(17) . .
O13 C51 C47 115.5(16) . .
O14 C51 C47 120.2(17) . .
O15 C52 O16 124.6(18) . .
O15 C52 C49 120.0(16) . .
O16 C52 C49 115.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.003(12) .
Co1 O8 2.005(11) 1_655
Co1 O11 2.086(13) 2_666
Co1 N1 2.155(13) .
Co1 O17 2.160(15) .
Co1 O18 2.204(10) .
Co2 O13 2.007(13) .
Co2 O12 2.007(13) 2_666
Co2 O6 2.089(12) .
Co2 O19 2.156(15) .
Co2 N3 2.166(14) .
Co2 O18 2.215(10) .
Co3 O16 2.000(13) 2_667
Co3 O9 2.003(13) .
Co3 O3 2.101(12) 1_566
Co3 N4 2.151(14) .
Co3 O20 2.151(15) .
Co3 O21 2.203(10) .
Co4 O1 2.002(12) 1_466
Co4 O4 2.009(12) 1_566
Co4 O15 2.109(13) 2_667
Co4 O22 2.150(15) .
Co4 N2 2.154(13) 1_566
Co4 O21 2.199(10) .
N1 C1 1.28(2) .
N1 C5 1.30(2) .
N2 C14 1.30(2) .
N2 C18 1.32(2) .
N2 Co4 2.154(13) 1_544
O1 C12 1.244(19) .
O1 Co4 2.002(11) 1_644
O2 C12 1.241(18) .
O3 C13 1.228(18) .
O3 Co3 2.101(11) 1_544
O4 C13 1.258(19) .
O4 Co4 2.009(12) 1_544
O5 C26 1.252(19) .
O6 C26 1.249(19) .
O7 C25 1.227(18) .
O8 C25 1.248(19) .
O8 Co1 2.005(11) 1_455
O9 C39 1.28(2) .
O10 C39 1.23(2) .
O11 C38 1.238(19) .
O11 Co1 2.086(13) 2_666
O12 C38 1.24(2) .
O12 Co2 2.007(13) 2_666
O13 C51 1.25(2) .
O14 C51 1.254(19) .
O15 C52 1.250(19) .
O15 Co4 2.109(13) 2_667
O16 C52 1.27(2) .
O16 Co3 2.000(13) 2_667
O17 H1W 0.8499 .
O17 H2W 0.8500 .
O18 H9W 0.9700 .
O18 H10W 0.9700 .
O19 H3W 0.8500 .
O19 H4W 0.8501 .
O20 H5W 0.8500 .
O20 H6W 0.8501 .
O21 H11W 0.9700 .
O21 H12W 0.9700 .
O22 H7W 0.8501 .
O22 H8W 0.8501 .
C1 C2 1.41(3) .
C1 H1A 0.9300 .
C2 C3 1.33(3) .
C2 H2A 0.9300 .
C3 C4 1.42(3) .
C3 C6 1.49(2) .
C4 C5 1.43(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.36(2) .
C6 C11 1.39(2) .
C7 C8 1.39(2) .
C7 H7A 0.9300 .
C8 C9 1.41(2) .
C8 C13 1.51(2) .
C9 C10 1.38(2) .
C9 H9A 0.9300 .
C10 C11 1.38(2) .
C10 C12 1.52(2) .
C11 H11A 0.9300 .
C14 C15 1.40(3) .
C14 H14A 0.9300 .
C15 C16 1.33(3) .
C15 H15A 0.9300 .
C16 C17 1.37(3) .
C16 C19 1.50(2) .
C17 C18 1.40(3) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.38(2) .
C19 C24 1.39(2) .
C20 C21 1.38(2) .
C20 H20A 0.9300 .
C21 C22 1.39(2) .
C21 C26 1.50(2) .
C22 C23 1.38(2) .
C22 H22A 0.9300 .
C23 C24 1.38(2) .
C23 C25 1.52(2) .
C24 H24A 0.9300 .
N3 C27 1.19(4) .
N3 C31 1.40(4) .
C27 C28 1.35(5) .
C27 H27A 0.9300 .
C28 C29 1.32(5) .
C28 H28A 0.9300 .
C29 C32 1.48(2) .
C29 C30 1.53(4) .
C30 C31 1.42(5) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C27' C28' 1.36(5) .
C27' H27B 0.9300 .
C28' H28B 0.9300 .
C30' C31' 1.37(4) .
C30' H30B 0.9300 .
C31' H31B 0.9300 .
C32 C37 1.35(2) .
C32 C33 1.39(2) .
C33 C34 1.38(2) .
C33 H33A 0.9300 .
C34 C35 1.36(3) .
C34 C39 1.53(3) .
C35 C36 1.41(2) .
C35 H35A 0.9300 .
C36 C37 1.40(2) .
C36 C38 1.53(3) .
C37 H37A 0.9300 .
N4 C44 1.19(4) .
N4 C40 1.42(3) .
C40 C41 1.35(4) .
C40 H40A 0.9300 .
C41 C42 1.51(4) .
C41 H41A 0.9300 .
C42 C43 1.33(4) .
C42 C45 1.51(2) .
C43 C44 1.38(5) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C40' C41' 1.40(5) .
C40' H40B 0.9300 .
C41' H41B 0.9300 .
C43' C44' 1.38(5) .
C43' H43B 0.9300 .
C44' H44B 0.9300 .
C45 C50 1.39(3) .
C45 C46 1.40(2) .
C46 C47 1.39(2) .
C46 H46A 0.9300 .
C47 C48 1.38(2) .
C47 C51 1.50(2) .
C48 C49 1.40(2) .
C48 H48A 0.9300 .
C49 C50 1.38(2) .
C49 C52 1.48(3) .
C50 H50A 0.9300 .
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
_geom_torsion_site_symmetry_1
O5 Co1 N1 C1 -44.4(17) .
O8 Co1 N1 C1 133.3(17) 1_655
O11 Co1 N1 C1 -137.4(17) 2_666
O17 Co1 N1 C1 43.7(17) .
O18 Co1 N1 C1 97(7) .
O5 Co1 N1 C5 134.4(17) .
O8 Co1 N1 C5 -48.0(16) 1_655
O11 Co1 N1 C5 41.4(16) 2_666
O17 Co1 N1 C5 -137.5(17) .
O18 Co1 N1 C5 -84(8) .
O8 Co1 O5 C26 162(8) 1_655
O11 Co1 O5 C26 -76(2) 2_666
N1 Co1 O5 C26 -162(3) .
O17 Co1 O5 C26 108(3) .
O18 Co1 O5 C26 20(3) .
O13 Co2 O6 C26 -137.8(16) .
O12 Co2 O6 C26 46.4(17) 2_666
O19 Co2 O6 C26 153(11) .
N3 Co2 O6 C26 134.3(17) .
O18 Co2 O6 C26 -48.8(17) .
O16 Co3 O9 C39 157(7) 2_667
O3 Co3 O9 C39 -81.4(19) 1_566
N4 Co3 O9 C39 -169(2) .
O20 Co3 O9 C39 101.7(19) .
O21 Co3 O9 C39 13.9(19) .
O12 Co2 O13 C51 -163(6) 2_666
O6 Co2 O13 C51 72(2) .
O19 Co2 O13 C51 -111(2) .
N3 Co2 O13 C51 160(2) .
O18 Co2 O13 C51 -23(2) .
O5 Co1 O18 Co2 -42.1(6) .
O8 Co1 O18 Co2 140.3(6) 1_655
O11 Co1 O18 Co2 51.2(6) 2_666
N1 Co1 O18 Co2 176(7) .
O17 Co1 O18 Co2 -130.1(6) .
O13 Co2 O18 Co1 142.9(6) .
O12 Co2 O18 Co1 -40.4(6) 2_666
O6 Co2 O18 Co1 52.2(6) .
O19 Co2 O18 Co1 -129.0(6) .
N3 Co2 O18 Co1 -177(8) .
O1 Co4 O21 Co3 -143.6(6) 1_466
O4 Co4 O21 Co3 39.8(6) 1_566
O15 Co4 O21 Co3 -52.0(6) 2_667
O22 Co4 O21 Co3 128.4(6) .
N2 Co4 O21 Co3 173(6) 1_566
O16 Co3 O21 Co4 40.9(6) 2_667
O9 Co3 O21 Co4 -141.9(6) .
O3 Co3 O21 Co4 -51.5(6) 1_566
N4 Co3 O21 Co4 172(7) .
O20 Co3 O21 Co4 128.5(6) .
C5 N1 C1 C2 2(3) .
Co1 N1 C1 C2 -179.5(17) .
N1 C1 C2 C3 1(4) .
C1 C2 C3 C4 -4(3) .
C1 C2 C3 C6 179.7(19) .
C2 C3 C4 C5 4(3) .
C6 C3 C4 C5 -179.5(18) .
C1 N1 C5 C4 -1(3) .
Co1 N1 C5 C4 179.7(16) .
C3 C4 C5 N1 -1(3) .
C2 C3 C6 C7 39(3) .
C4 C3 C6 C7 -137(2) .
C2 C3 C6 C11 -139(2) .
C4 C3 C6 C11 45(3) .
C11 C6 C7 C8 1(3) .
C3 C6 C7 C8 -176.9(19) .
C6 C7 C8 C9 1(3) .
C6 C7 C8 C13 -180(2) .
C7 C8 C9 C10 -2(3) .
C13 C8 C9 C10 178.6(18) .
C8 C9 C10 C11 1(3) .
C8 C9 C10 C12 178.7(18) .
C9 C10 C11 C6 1(3) .
C12 C10 C11 C6 -176.9(18) .
C7 C6 C11 C10 -2(3) .
C3 C6 C11 C10 176.0(18) .
Co4 O1 C12 O2 -12(3) 1_644
Co4 O1 C12 C10 167.7(13) 1_644
C9 C10 C12 O2 -3(3) .
C11 C10 C12 O2 174.3(18) .
C9 C10 C12 O1 176.8(18) .
C11 C10 C12 O1 -6(3) .
Co3 O3 C13 O4 -22(3) 1_544
Co3 O3 C13 C8 158.2(14) 1_544
Co4 O4 C13 O3 0(4) 1_544
Co4 O4 C13 C8 179.8(16) 1_544
C7 C8 C13 O3 -170.5(19) .
C9 C8 C13 O3 9(3) .
C7 C8 C13 O4 10(3) .
C9 C8 C13 O4 -171.0(19) .
C18 N2 C14 C15 0(3) .
Co4 N2 C14 C15 177.3(19) 1_544
N2 C14 C15 C16 6(4) .
C14 C15 C16 C17 -8(4) .
C14 C15 C16 C19 177(2) .
C15 C16 C17 C18 4(4) .
C19 C16 C17 C18 179(2) .
C14 N2 C18 C17 -4(3) .
Co4 N2 C18 C17 178.5(18) 1_544
C16 C17 C18 N2 2(4) .
C15 C16 C19 C20 39(3) .
C17 C16 C19 C20 -136(2) .
C15 C16 C19 C24 -138(2) .
C17 C16 C19 C24 47(3) .
C24 C19 C20 C21 -4(3) .
C16 C19 C20 C21 178.4(18) .
C19 C20 C21 C22 2(3) .
C19 C20 C21 C26 -177.2(19) .
C20 C21 C22 C23 0(3) .
C26 C21 C22 C23 179.4(18) .
C21 C22 C23 C24 0(3) .
C21 C22 C23 C25 175.5(18) .
C22 C23 C24 C19 -2(3) .
C25 C23 C24 C19 -177.7(19) .
C20 C19 C24 C23 4(3) .
C16 C19 C24 C23 -178.6(19) .
Co1 O8 C25 O7 8(4) 1_455
Co1 O8 C25 C23 -170.6(14) 1_455
C24 C23 C25 O7 -175(2) .
C22 C23 C25 O7 9(3) .
C24 C23 C25 O8 3(3) .
C22 C23 C25 O8 -172.5(19) .
Co2 O6 C26 O5 25(3) .
Co2 O6 C26 C21 -154.2(14) .
Co1 O5 C26 O6 -8(4) .
Co1 O5 C26 C21 171.8(17) .
C20 C21 C26 O6 170.2(18) .
C22 C21 C26 O6 -9(3) .
C20 C21 C26 O5 -9(3) .
C22 C21 C26 O5 171.2(19) .
O13 Co2 N3 C27 132(3) .
O12 Co2 N3 C27 -45(3) 2_666
O6 Co2 N3 C27 -137(3) .
O19 Co2 N3 C27 44(3) .
O18 Co2 N3 C27 92(9) .
O13 Co2 N3 C31 -50.5(19) .
O12 Co2 N3 C31 132.6(19) 2_666
O6 Co2 N3 C31 40.4(19) .
O19 Co2 N3 C31 -138.7(19) .
O18 Co2 N3 C31 -91(8) .
C31 N3 C27 C28 2(6) .
Co2 N3 C27 C28 179(3) .
N3 C27 C28 C29 1(8) .
C27 C28 C29 C32 -180(3) .
C27 C28 C29 C30 -2(6) .
C28 C29 C30 C31 1(5) .
C32 C29 C30 C31 178(3) .
C27 N3 C31 C30 -3(5) .
Co2 N3 C31 C30 179(3) .
C29 C30 C31 N3 2(5) .
C28 C29 C32 C37 42(4) .
C30 C29 C32 C37 -136(3) .
C28 C29 C32 C33 -134(3) .
C30 C29 C32 C33 49(3) .
C37 C32 C33 C34 1(4) .
C29 C32 C33 C34 177(2) .
C32 C33 C34 C35 -1(4) .
C32 C33 C34 C39 178(2) .
C33 C34 C35 C36 2(3) .
C39 C34 C35 C36 -177.0(18) .
C34 C35 C36 C37 -3(3) .
C34 C35 C36 C38 -179.9(19) .
C33 C32 C37 C36 -2(3) .
C29 C32 C37 C36 -178(2) .
C35 C36 C37 C32 3(3) .
C38 C36 C37 C32 -180(2) .
Co1 O11 C38 O12 -25(3) 2_666
Co1 O11 C38 C36 154.8(13) 2_666
Co2 O12 C38 O11 7(4) 2_666
Co2 O12 C38 C36 -173.7(15) 2_666
C37 C36 C38 O11 -168.9(18) .
C35 C36 C38 O11 8(3) .
C37 C36 C38 O12 11(3) .
C35 C36 C38 O12 -172.3(18) .
Co3 O9 C39 O10 -7(3) .
Co3 O9 C39 C34 172.3(13) .
C35 C34 C39 O10 -6(3) .
C33 C34 C39 O10 174(2) .
C35 C34 C39 O9 174.4(19) .
C33 C34 C39 O9 -5(3) .
O16 Co3 N4 C44 48(3) 2_667
O9 Co3 N4 C44 -130(3) .
O3 Co3 N4 C44 140(3) 1_566
O20 Co3 N4 C44 -40(3) .
O21 Co3 N4 C44 -83(8) .
O16 Co3 N4 C40 -132.4(18) 2_667
O9 Co3 N4 C40 50.1(18) .
O3 Co3 N4 C40 -40.4(18) 1_566
O20 Co3 N4 C40 139.8(18) .
O21 Co3 N4 C40 97(7) .
C44 N4 C40 C41 2(4) .
Co3 N4 C40 C41 -177(2) .
N4 C40 C41 C42 -3(5) .
C40 C41 C42 C43 1(4) .
C40 C41 C42 C45 -179(3) .
C41 C42 C43 C44 1(5) .
C45 C42 C43 C44 -179(3) .
C40 N4 C44 C43 0(5) .
Co3 N4 C44 C43 180(3) .
C42 C43 C44 N4 -2(6) .
C43 C42 C45 C50 -43(4) .
C41 C42 C45 C50 137(2) .
C43 C42 C45 C46 138(3) .
C41 C42 C45 C46 -42(3) .
C50 C45 C46 C47 4(3) .
C42 C45 C46 C47 -177.7(19) .
C45 C46 C47 C48 -3(3) .
C45 C46 C47 C51 178.9(19) .
C46 C47 C48 C49 -1(3) .
C51 C47 C48 C49 177.8(18) .
C47 C48 C49 C50 3(3) .
C47 C48 C49 C52 179.7(18) .
C48 C49 C50 C45 -1(3) .
C52 C49 C50 C45 -178.7(19) .
C46 C45 C50 C49 -2(3) .
C42 C45 C50 C49 179.8(19) .
Co2 O13 C51 O14 17(3) .
Co2 O13 C51 C47 -165.0(13) .
C48 C47 C51 O13 -173.0(19) .
C46 C47 C51 O13 5(3) .
C48 C47 C51 O14 5(3) .
C46 C47 C51 O14 -176.4(19) .
Co4 O15 C52 O16 22(3) 2_667
Co4 O15 C52 C49 -159.2(13) 2_667
Co3 O16 C52 O15 -2(4) 2_667
Co3 O16 C52 C49 178.8(16) 2_667
C50 C49 C52 O15 169.4(18) .
C48 C49 C52 O15 -8(3) .
C50 C49 C52 O16 -12(3) .
C48 C49 C52 O16 171.3(18) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.041 -0.006 2339.3 -15.9
