#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520529.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_1520529
loop_
_publ_author_name
'Aggarwal, Himanshu'
'Das, Raj Kumar'
'Bhatt, Prashant M.'
'Barbour, Leonard J.'
_publ_section_title
;
 Isolation of a structural intermediate during switching of degree of
 interpenetration in a metal--organic framework
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4986
_journal_paper_doi               10.1039/C5SC01796C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C34 H20 Co2 N2 O8, C17 H10 Co N O4'
_chemical_formula_sum            'C51 H30 Co3 N3 O12'
_chemical_formula_weight         1053.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.771(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.173(6)
_cell_length_b                   19.784(7)
_cell_length_c                   13.887(5)
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.24
_cell_volume                     4694(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56788
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         11722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                7523
_reflns_number_total             11722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01796c2.cif
_cod_data_source_block           LJB_3fa_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520525--1520530.cif.
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1520529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C -0.1027(6) 0.3211(4) -0.0185(7) 0.0431(10) Uani 1 1 d .
C2 C -0.1577(6) 0.3807(4) -0.0266(7) 0.0431(10) Uani 1 1 d .
C3 C -0.1650(5) 0.4172(3) -0.1149(5) 0.0431(10) Uani 1 1 d .
H3 H -0.1397 0.4028 -0.1673 0.052 Uiso 1 1 calc R
C4 C -0.2100(5) 0.4735(4) -0.1207(5) 0.0431(10) Uani 1 1 d .
H4 H -0.2161 0.4977 -0.1784 0.052 Uiso 1 1 calc R
C5 C -0.2481(6) 0.4966(4) -0.0402(6) 0.0431(10) Uani 1 1 d .
C6 C -0.2476(5) 0.4554(4) 0.0421(6) 0.0289(14) Uani 1 1 d .
C7 C -0.2018(5) 0.3983(4) 0.0459(6) 0.0337(17) Uani 1 1 d .
H7 H -0.2008 0.3705 0.1000 0.040 Uiso 1 1 calc R
C8 C -0.2972(5) 0.4701(4) 0.1134(7) 0.043(2) Uani 1 1 d .
H8 H -0.2983 0.4420 0.1669 0.052 Uiso 1 1 calc R
C9 C -0.3436(4) 0.5253(4) 0.1041(6) 0.0325(16) Uani 1 1 d .
H9 H -0.3774 0.5332 0.1512 0.039 Uiso 1 1 calc R
C10 C -0.3437(4) 0.5716(3) 0.0273(6) 0.0208(13) Uani 1 1 d .
C11 C -0.2991(6) 0.5554(4) -0.0470(7) 0.040(2) Uani 1 1 d .
H11 H -0.3017 0.5825 -0.1020 0.048 Uiso 1 1 calc R
C12 C -0.3967(4) 0.6307(3) 0.0160(6) 0.0234(14) Uani 1 1 d .
N1 N -0.0033(3) 0.2228(3) 0.2456(2) 0.0425(8) Uani 1 1 d G
C13 C -0.0656(3) 0.2506(3) 0.2886(3) 0.0425(8) Uani 1 1 d G
H13 H -0.1075 0.2697 0.2504 0.051 Uiso 1 1 calc R
C14 C -0.0653(3) 0.2498(3) 0.3888(3) 0.049(2) Uani 1 1 d G
H14 H -0.1070 0.2684 0.4175 0.059 Uiso 1 1 calc R
C15 C -0.0027(3) 0.2212(3) 0.4459(2) 0.0425(8) Uani 1 1 d G
C16 C 0.0595(2) 0.1934(3) 0.4029(3) 0.0425(8) Uani 1 1 d G
H16 H 0.1014 0.1743 0.4411 0.051 Uiso 1 1 calc R
C17 C 0.0593(2) 0.1942(3) 0.3027(3) 0.0425(8) Uani 1 1 d G
H17 H 0.1010 0.1756 0.2740 0.051 Uiso 1 1 calc R
C18 C -0.2285(5) 0.3497(4) 0.3524(6) 0.0313(17) Uani 1 1 d .
C19 C -0.1729(6) 0.4099(4) 0.3590(8) 0.047(2) Uani 1 1 d .
C20 C -0.1285(6) 0.4262(5) 0.2876(7) 0.048(2) Uani 1 1 d .
H20 H -0.1294 0.3981 0.2338 0.058 Uiso 1 1 calc R
C21 C -0.0830(5) 0.4818(5) 0.2912(6) 0.0429(19) Uani 1 1 d .
C22 C -0.0838(6) 0.5264(5) 0.3728(7) 0.0524(18) Uani 1 1 d .
C23 C -0.1265(5) 0.5038(5) 0.4498(7) 0.0524(18) Uani 1 1 d .
H23 H -0.1255 0.5299 0.5055 0.063 Uiso 1 1 calc R
C24 C -0.1685(5) 0.4458(4) 0.4445(7) 0.045(2) Uani 1 1 d .
H24 H -0.1935 0.4307 0.4968 0.053 Uiso 1 1 calc R
C25 C -0.0283(6) 0.4964(5) 0.2229(7) 0.062(2) Uani 1 1 d .
H25 H -0.0243 0.4668 0.1716 0.075 Uiso 1 1 calc R
C26 C 0.0171(6) 0.5510(5) 0.2308(7) 0.062(2) Uani 1 1 d .
H26 H 0.0522 0.5583 0.1850 0.075 Uiso 1 1 calc R
C27 C 0.0134(4) 0.5987(4) 0.3073(6) 0.0313(15) Uani 1 1 d .
C28 C -0.0350(5) 0.5862(5) 0.3793(7) 0.043(2) Uani 1 1 d .
H28 H -0.0362 0.6158 0.4312 0.051 Uiso 1 1 calc R
C29 C 0.0641(4) 0.6590(4) 0.3212(6) 0.0287(14) Uani 1 1 d .
C30 C -0.2284(4) 0.1579(4) 0.3513(6) 0.0284(9) Uani 1 1 d .
C31 C -0.1772(4) 0.0984(4) 0.3618(6) 0.0284(9) Uani 1 1 d .
C32 C -0.1821(4) 0.0496(4) 0.4378(5) 0.0284(9) Uani 1 1 d .
H32 H -0.2179 0.0567 0.4829 0.034 Uiso 1 1 calc R
C33 C -0.1358(4) -0.0071(3) 0.4462(5) 0.0284(2) Uani 1 1 d .
H33 H -0.1406 -0.0378 0.4959 0.034 Uiso 1 1 calc R
C34 C -0.0805(4) -0.0183(3) 0.3783(5) 0.0284(2) Uani 1 1 d .
C35 C -0.0784(4) 0.0260(4) 0.2980(6) 0.0284(2) Uani 1 1 d .
C36 C -0.1301(4) 0.0847(4) 0.2911(6) 0.0284(2) Uani 1 1 d .
H36 H -0.1309 0.1131 0.2377 0.034 Uiso 1 1 calc R
C37 C -0.0383(5) 0.0056(4) 0.2201(6) 0.051(3) Uani 1 1 d .
H37 H -0.0406 0.0321 0.1645 0.061 Uiso 1 1 calc R
C38 C 0.0034(5) -0.0517(4) 0.2248(6) 0.0387(15) Uani 1 1 d .
H38 H 0.0287 -0.0656 0.1721 0.046 Uiso 1 1 calc R
C39 C 0.0088(5) -0.0916(4) 0.3120(7) 0.0387(15) Uani 1 1 d .
C40 C -0.0383(5) -0.0763(4) 0.3810(7) 0.041(2) Uani 1 1 d .
H40 H -0.0420 -0.1064 0.4318 0.050 Uiso 1 1 calc R
C41 C 0.0638(5) -0.1504(4) 0.3189(7) 0.0353(12) Uani 1 1 d .
N2 N -0.3297(2) 0.2571(3) 0.0893(2) 0.0247(9) Uani 1 1 d G
C42 C -0.2688(2) 0.2271(3) 0.0461(3) 0.049(2) Uani 1 1 d G
H42 H -0.2278 0.2067 0.0842 0.058 Uiso 1 1 calc R
C43 C -0.2692(2) 0.2276(3) -0.0540(3) 0.047(2) Uani 1 1 d G
H43 H -0.2285 0.2075 -0.0829 0.056 Uiso 1 1 calc R
C44 C -0.3305(3) 0.2582(3) -0.1110(2) 0.0362(13) Uani 1 1 d G
C45 C -0.3914(3) 0.2882(3) -0.0678(3) 0.088(4) Uani 1 1 d G
H45 H -0.4324 0.3087 -0.1059 0.106 Uiso 1 1 calc R
C46 C -0.3910(2) 0.2877(3) 0.0324(3) 0.089(4) Uani 1 1 d G
H46 H -0.4317 0.3078 0.0613 0.107 Uiso 1 1 calc R
C47 C -0.3293(2) 0.2614(3) -0.21924(18) 0.0480(13) Uani 1 1 d G
C48 C -0.40005(19) 0.2530(3) -0.2760(3) 0.0388(15) Uani 1 1 d G
H48 H -0.4462 0.2487 -0.2468 0.047 Uiso 1 1 calc R
C49 C -0.40178(17) 0.2512(3) -0.3762(2) 0.0335(14) Uani 1 1 d G
H49 H -0.4491 0.2456 -0.4141 0.040 Uiso 1 1 calc R
N3 N -0.3327(2) 0.2577(3) -0.41974(18) 0.0219(9) Uani 1 1 d G
C50 C -0.26197(17) 0.2661(3) -0.3630(2) 0.076(3) Uani 1 1 d G
H50 H -0.2158 0.2704 -0.3922 0.091 Uiso 1 1 calc R
C51 C -0.26024(18) 0.2679(3) -0.2628(2) 0.0480(13) Uani 1 1 d G
H51 H -0.2129 0.2735 -0.2248 0.058 Uiso 1 1 calc R
O1 O -0.0811(3) 0.2966(3) -0.0948(4) 0.0321(10) Uani 1 1 d .
O2 O -0.0842(4) 0.2996(3) 0.0677(5) 0.0321(10) Uani 1 1 d .
O3 O -0.4101(4) 0.6563(2) -0.0671(5) 0.0323(13) Uani 1 1 d .
O4 O -0.4231(3) 0.6509(3) 0.0904(5) 0.0314(14) Uani 1 1 d .
O5 O -0.2447(4) 0.3240(3) 0.2688(5) 0.0366(15) Uani 1 1 d .
O6 O -0.2544(4) 0.3260(3) 0.4283(5) 0.0402(16) Uani 1 1 d .
O7 O 0.0896(4) 0.6801(3) 0.2457(5) 0.0469(16) Uani 1 1 d .
O8 O 0.0800(4) 0.6803(3) 0.4035(5) 0.0405(15) Uani 1 1 d .
O9 O -0.2438(4) 0.1817(3) 0.2692(5) 0.0389(14) Uani 1 1 d .
O10 O -0.2527(4) 0.1796(3) 0.4259(5) 0.0420(15) Uani 1 1 d .
O11 O 0.0818(4) -0.1762(3) 0.4026(5) 0.0353(12) Uani 1 1 d .
O12 O 0.0904(4) -0.1723(3) 0.2422(4) 0.0389(15) Uani 1 1 d .
Co1 Co -0.00381(5) 0.22634(3) 0.09768(7) 0.01838(19) Uani 1 1 d .
Co2 Co -0.32755(5) 0.25411(4) 0.23701(6) 0.02085(19) Uani 1 1 d .
Co3 Co -0.33623(5) 0.25286(4) 0.43292(6) 0.0212(2) Uani 1 1 d .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 126.5(7) . .
O1 C1 C2 118.4(8) . .
O2 C1 C2 115.1(8) . .
C7 C2 C3 120.1(7) . .
C7 C2 C1 122.3(8) . .
C3 C2 C1 117.6(8) . .
C4 C3 C2 118.1(7) . .
C3 C4 C5 121.4(7) . .
C6 C5 C4 119.1(6) . .
C6 C5 C11 118.2(7) . .
C4 C5 C11 121.8(8) . .
C7 C6 C8 122.0(8) . .
C7 C6 C5 117.7(7) . .
C8 C6 C5 120.1(6) . .
C2 C7 C6 122.6(8) . .
C9 C8 C6 119.7(8) . .
C8 C9 C10 123.7(7) . .
C11 C10 C9 117.2(7) . .
C11 C10 C12 119.0(7) . .
C9 C10 C12 123.3(7) . .
C10 C11 C5 120.8(8) . .
O4 C12 O3 125.9(7) . .
O4 C12 C10 116.1(7) . .
O3 C12 C10 117.9(8) . .
C13 N1 C17 120.0 . .
C13 N1 Co1 119.3(2) . .
C17 N1 Co1 120.6(2) . .
C14 C13 N1 120.0 . .
C15 C14 C13 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 C15 117.3(6) . 2_556
C14 C15 C15 122.7(5) . 2_556
C17 C16 C15 120.0 . .
C16 C17 N1 120.0 . .
O5 C18 O6 123.1(7) . .
O5 C18 C19 116.5(8) . .
O6 C18 C19 120.4(8) . .
C20 C19 C24 121.5(8) . .
C20 C19 C18 122.7(8) . .
C24 C19 C18 115.8(9) . .
C21 C20 C19 122.5(9) . .
C20 C21 C25 123.9(8) . .
C20 C21 C22 118.6(7) . .
C25 C21 C22 117.3(7) . .
C23 C22 C21 116.4(7) . .
C23 C22 C28 123.2(8) . .
C21 C22 C28 120.0(7) . .
C24 C23 C22 122.4(9) . .
C23 C24 C19 117.8(9) . .
C26 C25 C21 121.9(9) . .
C25 C26 C27 121.9(9) . .
C28 C27 C26 119.5(8) . .
C28 C27 C29 116.0(8) . .
C26 C27 C29 124.2(8) . .
C27 C28 C22 119.1(8) . .
O8 C29 O7 127.3(8) . .
O8 C29 C27 118.2(8) . .
O7 C29 C27 114.4(8) . .
O10 C30 O9 125.6(8) . .
O10 C30 C31 116.5(8) . .
O9 C30 C31 117.9(8) . .
C36 C31 C32 118.5(7) . .
C36 C31 C30 118.8(8) . .
C32 C31 C30 122.2(7) . .
C33 C32 C31 122.3(6) . .
C32 C33 C34 119.4(7) . .
C40 C34 C35 119.3(6) . .
C40 C34 C33 120.3(7) . .
C35 C34 C33 119.6(5) . .
C37 C35 C34 118.8(6) . .
C37 C35 C36 121.5(7) . .
C34 C35 C36 118.6(6) . .
C31 C36 C35 120.9(7) . .
C38 C37 C35 120.5(8) . .
C37 C38 C39 119.7(8) . .
C40 C39 C38 118.7(7) . .
C40 C39 C41 123.3(8) . .
C38 C39 C41 117.9(7) . .
C39 C40 C34 121.8(8) . .
O12 C41 O11 123.3(7) . .
O12 C41 C39 119.1(8) . .
O11 C41 C39 117.6(8) . .
C42 N2 C46 120.0 . .
C42 N2 Co2 118.8(2) . .
C46 N2 Co2 121.2(2) . .
N2 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 C47 120.0(3) . .
C43 C44 C47 120.0(3) . .
C44 C45 C46 120.0 . .
C45 C46 N2 120.0 . .
C48 C47 C51 120.0 . .
C48 C47 C44 117.4(3) . .
C51 C47 C44 122.4(3) . .
C47 C48 C49 120.0 . .
N3 C49 C48 120.0 . .
C50 N3 C49 120.0 . .
C50 N3 Co3 120.6(2) . 1_554
C49 N3 Co3 119.4(2) . 1_554
C51 C50 N3 120.0 . .
C50 C51 C47 120.0 . .
C1 O1 Co1 124.0(6) . 2
C1 O2 Co1 122.1(5) . .
C12 O3 Co1 121.7(6) . 4_455
C12 O4 Co1 125.8(6) . 3_455
C18 O5 Co2 124.3(5) . .
C18 O6 Co3 126.2(6) . .
C29 O7 Co2 126.3(6) . 3
C29 O8 Co3 121.0(6) . 3
C30 O9 Co2 123.2(6) . .
C30 O10 Co3 125.8(6) . .
C41 O11 Co3 124.9(5) . 3_545
C41 O12 Co2 125.4(6) . 3_545
O2 Co1 O1 88.9(3) . 2
O2 Co1 O3 88.8(2) . 4_445
O1 Co1 O3 166.9(3) 2 4_445
O2 Co1 O4 165.3(3) . 3_545
O1 Co1 O4 90.42(19) 2 3_545
O3 Co1 O4 88.6(2) 4_445 3_545
O2 Co1 N1 99.5(2) . .
O1 Co1 N1 96.5(2) 2 .
O3 Co1 N1 96.6(2) 4_445 .
O4 Co1 N1 95.2(2) 3_545 .
O2 Co1 Co1 83.98(18) . 2
O1 Co1 Co1 82.72(17) 2 2
O3 Co1 Co1 84.22(19) 4_445 2
O4 Co1 Co1 81.38(18) 3_545 2
N1 Co1 Co1 176.44(14) . 2
O5 Co2 O12 88.7(3) . 3_455
O5 Co2 O9 88.1(2) . .
O12 Co2 O9 165.4(3) 3_455 .
O5 Co2 N2 98.1(2) . .
O12 Co2 N2 94.1(2) 3_455 .
O9 Co2 N2 100.4(2) . .
O5 Co2 O7 164.0(3) . 3_445
O12 Co2 O7 91.2(2) 3_455 3_445
O9 Co2 O7 87.9(3) . 3_445
N2 Co2 O7 97.9(2) . 3_445
O5 Co2 Co3 84.00(19) . .
O12 Co2 Co3 82.19(18) 3_455 .
O9 Co2 Co3 83.3(2) . .
N2 Co2 Co3 175.72(12) . .
O7 Co2 Co3 80.1(2) 3_445 .
O11 Co3 O6 88.1(3) 3_455 .
O11 Co3 N3 97.3(9) 3_455 1_556
O6 Co3 N3 92.7(9) . 1_556
O11 Co3 O8 89.1(2) 3_455 3_445
O6 Co3 O8 166.7(3) . 3_445
N3 Co3 O8 100.5(9) 1_556 3_445
O11 Co3 O10 165.2(3) 3_455 .
O6 Co3 O10 90.7(2) . .
N3 Co3 O10 97.5(9) 1_556 .
O8 Co3 O10 88.6(3) 3_445 .
O11 Co3 Co2 83.80(18) 3_455 .
O6 Co3 Co2 81.64(18) . .
N3 Co3 Co2 174.2(8) 1_556 .
O8 Co3 Co2 85.1(2) 3_445 .
O10 Co3 Co2 81.43(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.254(11) .
C1 O2 1.280(11) .
C1 C2 1.507(11) .
C2 C7 1.363(12) .
C2 C3 1.418(11) .
C3 C4 1.352(9) .
C4 C5 1.426(10) .
C5 C6 1.402(9) .
C5 C11 1.453(11) .
C6 C7 1.376(10) .
C6 C8 1.401(11) .
C8 C9 1.350(11) .
C9 C10 1.405(10) .
C10 C11 1.384(12) .
C10 C12 1.480(10) .
C12 O4 1.235(10) .
C12 O3 1.260(10) .
N1 C13 1.3900 .
N1 C17 1.3900 .
N1 Co1 2.055(3) .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C15 1.497(6) 2_556
C16 C17 1.3900 .
C18 O5 1.271(11) .
C18 O6 1.275(10) .
C18 C19 1.524(11) .
C19 C20 1.349(14) .
C19 C24 1.380(12) .
C20 C21 1.347(11) .
C21 C25 1.429(11) .
C21 C22 1.438(9) .
C22 C23 1.427(12) .
C22 C28 1.447(12) .
C23 C24 1.352(11) .
C25 C26 1.330(13) .
C26 C27 1.429(12) .
C27 C28 1.386(12) .
C27 C29 1.477(11) .
C29 O8 1.224(11) .
C29 O7 1.247(11) .
C30 O10 1.233(10) .
C30 O9 1.238(10) .
C30 C31 1.466(10) .
C31 C36 1.361(11) .
C31 C32 1.439(10) .
C32 C33 1.373(9) .
C33 C34 1.423(9) .
C34 C40 1.354(10) .
C34 C35 1.422(7) .
C35 C37 1.399(10) .
C35 C36 1.458(10) .
C37 C38 1.338(10) .
C38 C39 1.440(11) .
C39 C40 1.349(12) .
C39 C41 1.496(10) .
C41 O12 1.277(10) .
C41 O11 1.278(11) .
N2 C42 1.3900 .
N2 C46 1.3900 .
N2 Co2 2.048(3) .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C47 1.507(4) .
C45 C46 1.3900 .
C47 C48 1.3900 .
C47 C51 1.3900 .
C48 C49 1.3900 .
C49 N3 1.3900 .
N3 C50 1.3900 .
N3 Co3 2.043(3) 1_554
C50 C51 1.3900 .
O1 Co1 2.018(5) 2
O2 Co1 2.016(5) .
O3 Co1 2.040(5) 4_455
O4 Co1 2.046(5) 3_455
O5 Co2 2.001(5) .
O6 Co3 2.022(6) .
O7 Co2 2.054(6) 3
O8 Co3 2.044(6) 3
O9 Co2 2.047(6) .
O10 Co3 2.049(6) .
O11 Co3 2.002(5) 3_545
O12 Co2 2.033(6) 3_545
Co1 O1 2.018(5) 2
Co1 O3 2.040(5) 4_445
Co1 O4 2.046(5) 3_545
Co1 Co1 2.729(2) 2
Co2 O12 2.033(5) 3_455
Co2 O7 2.054(6) 3_445
Co2 Co3 2.7398(15) .
Co3 O11 2.002(5) 3_455
Co3 N3 2.043(3) 1_556
Co3 O8 2.044(6) 3_445
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
_platon_squeeze_void_content
1 0.000 -0.050 0.000 28 0 ' '
2 0.000 0.582 0.000 219 7 ' '
3 0.500 0.082 0.000 219 7 ' '
4 0.500 0.450 0.000 28 0 ' '
5 0.345 0.406 0.194 7 0 ' '
6 0.845 0.906 0.194 7 0 ' '
7 0.000 0.404 0.500 130 5 ' '
8 0.500 0.904 0.500 130 5 ' '
9 0.154 0.906 0.806 7 0 ' '
10 0.654 0.406 0.806 7 0 ' '
