#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512475.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_4512475
loop_
_publ_author_name
'Moushi, Eleni E.'
'Kourtellaris, Andreas'
'Spanopoulos, Ioannis'
'Manos, Manolis J.'
'Papaefstathiou, Giannis S.'
'Trikalitis, Pantelis N.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A Microporous Co2+Metal Organic Framework with Single-Crystal to
 Single-Crystal Transformation Properties and High CO2Uptake
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              185
_journal_paper_doi               10.1021/cg501141m
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C108 H72 Co9 N18 O42, 8(O)'
_chemical_formula_sum            'C108 H72 Co9 N18 O50'
_chemical_formula_weight         2952.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 116.261(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   31.263(5)
_cell_length_b                   25.383(5)
_cell_length_c                   26.217(5)
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9867
_cell_measurement_theta_min      3.1499
_cell_volume                     18657(6)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35569
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    6.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             5956
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         16587
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0992P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                11608
_reflns_number_total             16587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501141m_si_002.cif
_cod_data_source_block           Co9MOF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512475--4512477.cif.
;
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               4512475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co1 Co 0.067392(17) 0.23968(2) 0.02770(2) 0.01393(13) Uani 1 1 d U
Co2 Co -0.060997(17) 0.24199(2) -0.03584(2) 0.01397(13) Uani 1 1 d .
Co3 Co -0.280934(18) 0.00639(2) -0.06338(2) 0.01425(13) Uani 1 1 d .
Co4 Co 0.200530(18) 0.49697(2) 0.29190(2) 0.01497(13) Uani 1 1 d U
Co5 Co 0.0000 0.00634(3) 0.2500 0.01343(16) Uani 1 2 d S
O1 O 0.00399(8) 0.28477(10) -0.00289(10) 0.0236(5) Uani 1 1 d .
O2 O -0.03708(8) 0.19901(10) 0.03861(10) 0.0199(5) Uani 1 1 d .
O3 O 0.04103(8) 0.18433(10) 0.06559(10) 0.0208(5) Uani 1 1 d .
O4 O -0.03624(8) 0.18536(10) -0.07373(10) 0.0205(5) Uani 1 1 d .
O5 O 0.04144(8) 0.19855(9) -0.04840(9) 0.0186(5) Uani 1 1 d .
O6 O -0.08662(9) 0.28800(10) -0.10930(10) 0.0250(6) Uani 1 1 d .
O7 O -0.02330(12) 0.33880(19) -0.0917(2) 0.0953(18) Uani 1 1 d U
O8 O 0.09506(9) 0.28405(10) 0.10257(10) 0.0251(6) Uani 1 1 d .
O9 O 0.03115(12) 0.3260(2) 0.0945(2) 0.112(2) Uani 1 1 d .
O10 O -0.24714(11) 0.06900(13) -0.07855(11) 0.0433(8) Uani 1 1 d .
O11 O -0.24899(9) 0.05985(10) -0.16431(10) 0.0246(6) Uani 1 1 d .
O12 O -0.17795(9) 0.44063(12) 0.04532(11) 0.0337(7) Uani 1 1 d .
O13 O -0.12396(10) 0.41754(12) 0.13237(11) 0.0352(7) Uani 1 1 d .
O14 O 0.12682(9) 0.42639(11) -0.13269(11) 0.0315(6) Uani 1 1 d .
O15 O 0.18342(10) 0.44583(12) -0.04535(11) 0.0377(7) Uani 1 1 d .
O16 O 0.07399(8) 0.00748(9) 0.29928(10) 0.0197(5) Uani 1 1 d .
O17 O 0.12887(9) 0.00073(11) 0.26712(11) 0.0320(7) Uani 1 1 d .
O18 O -0.23944(11) -0.04795(15) -0.07514(11) 0.0513(10) Uani 1 1 d .
O19 O 0.16701(8) 0.49476(9) 0.34596(9) 0.0171(5) Uani 1 1 d U
O20 O 0.23322(10) 0.49773(11) 0.23671(11) 0.0300(6) Uani 1 1 d .
O21 O 0.24678(9) 0.55773(10) 0.33518(10) 0.0253(6) Uani 1 1 d .
O22 O 0.19342(16) 0.5342(3) 0.12883(17) 0.111(2) Uani 1 1 d .
O23 O 0.31930(13) 0.54581(18) 0.27794(18) 0.0733(12) Uani 1 1 d .
O24 O 0.97624(13) 0.4400(2) 0.1915(2) 0.0821(14) Uani 1 1 d .
O25 O 0.02579(13) 0.45064(19) 0.80793(19) 0.0743(12) Uani 1 1 d .
N1 N 0.00322(10) 0.06762(12) 0.19375(11) 0.0177(6) Uani 1 1 d .
N2 N -0.00125(10) 0.05655(12) -0.19393(12) 0.0190(6) Uani 1 1 d .
N3 N -0.15303(11) 0.44037(14) -0.24268(13) 0.0293(7) Uani 1 1 d .
N4 N 0.15725(11) 0.43205(14) 0.24307(14) 0.0288(7) Uani 1 1 d .
N5 N -0.12521(10) 0.19765(11) -0.06795(12) 0.0187(6) Uani 1 1 d .
N6 N -0.09003(10) 0.29792(12) 0.00271(12) 0.0202(6) Uani 1 1 d .
N7 N 0.09826(10) 0.29534(12) -0.00867(12) 0.0201(6) Uani 1 1 d .
N8 N -0.22760(10) 0.00910(12) 0.02297(12) 0.0217(6) Uani 1 1 d .
N9 N 0.12973(10) 0.19312(12) 0.05947(12) 0.0193(6) Uani 1 1 d .
C1 C -0.03318(13) 0.09977(15) 0.16704(16) 0.0242(8) Uani 1 1 d .
H1 H -0.0588 0.0978 0.1759 0.029 Uiso 1 1 calc R
C2 C -0.03555(13) 0.13634(15) 0.12650(15) 0.0250(8) Uani 1 1 d .
H2 H -0.0621 0.1579 0.1086 0.030 Uiso 1 1 calc R
C3 C 0.00313(12) 0.13987(14) 0.11338(14) 0.0187(7) Uani 1 1 d .
C4 C 0.04180(12) 0.10751(15) 0.14228(15) 0.0235(8) Uani 1 1 d .
H4 H 0.0685 0.1095 0.1353 0.028 Uiso 1 1 calc R
C5 C 0.04064(12) 0.07206(15) 0.18176(15) 0.0237(8) Uani 1 1 d .
H5 H 0.0669 0.0504 0.2008 0.028 Uiso 1 1 calc R
C6 C 0.00250(12) 0.17794(13) 0.06878(14) 0.0184(7) Uani 1 1 d .
C7 C -0.03845(12) 0.06451(15) -0.18260(15) 0.0241(8) Uani 1 1 d .
H7 H -0.0651 0.0430 -0.2000 0.029 Uiso 1 1 calc R
C8 C -0.03882(13) 0.10382(15) -0.14573(15) 0.0240(8) Uani 1 1 d .
H8 H -0.0656 0.1087 -0.1395 0.029 Uiso 1 1 calc R
C9 C 0.00057(12) 0.13529(14) -0.11864(15) 0.0212(7) Uani 1 1 d .
C10 C 0.03924(13) 0.12734(15) -0.13047(15) 0.0236(8) Uani 1 1 d .
H10 H 0.0665 0.1479 -0.1131 0.028 Uiso 1 1 calc R
C11 C 0.03632(12) 0.08809(15) -0.16873(15) 0.0228(8) Uani 1 1 d .
H11 H 0.0620 0.0836 -0.1772 0.027 Uiso 1 1 calc R
C12 C 0.00202(12) 0.17710(14) -0.07634(14) 0.0179(7) Uani 1 1 d .
C13 C -0.10576(15) 0.4380(2) -0.2252(2) 0.0442(12) Uani 1 1 d .
H13 H -0.0918 0.4623 -0.2399 0.053 Uiso 1 1 calc R
C14 C -0.07712(16) 0.4016(2) -0.1869(2) 0.0535(15) Uani 1 1 d .
H14 H -0.0443 0.4025 -0.1748 0.064 Uiso 1 1 calc R
C15 C -0.09653(14) 0.36351(19) -0.16614(19) 0.0373(10) Uani 1 1 d .
C16 C -0.14610(14) 0.36221(18) -0.18821(18) 0.0355(10) Uani 1 1 d .
H16 H -0.1611 0.3355 -0.1779 0.043 Uiso 1 1 calc R
C17 C -0.17248(14) 0.40118(17) -0.22559(17) 0.0323(9) Uani 1 1 d .
H17 H -0.2055 0.4002 -0.2397 0.039 Uiso 1 1 calc R
C18 C -0.06636(15) 0.3267(2) -0.1191(2) 0.0485(14) Uani 1 1 d .
C19 C 0.17789(14) 0.39633(18) 0.22260(18) 0.0361(10) Uani 1 1 d .
H19 H 0.2108 0.3979 0.2354 0.043 Uiso 1 1 calc R
C20 C 0.15302(14) 0.35805(18) 0.18420(19) 0.0379(10) Uani 1 1 d .
H20 H 0.1688 0.3341 0.1716 0.046 Uiso 1 1 calc R
C21 C 0.10388(15) 0.3554(2) 0.1643(2) 0.0418(11) Uani 1 1 d .
C22 C 0.08306(15) 0.3887(2) 0.1884(2) 0.0457(12) Uani 1 1 d .
H22 H 0.0507 0.3861 0.1786 0.055 Uiso 1 1 calc R
C23 C 0.11031(14) 0.42549(19) 0.22680(19) 0.0390(11) Uani 1 1 d .
H23 H 0.0956 0.4474 0.2427 0.047 Uiso 1 1 calc R
C24 C 0.07412(14) 0.3181(2) 0.1159(2) 0.0480(13) Uani 1 1 d .
C25 C -0.14493(12) 0.17792(15) -0.12060(15) 0.0221(7) Uani 1 1 d .
H25 H -0.1342 0.1899 -0.1464 0.027 Uiso 1 1 calc R
C26 C -0.18055(12) 0.14052(15) -0.13834(15) 0.0231(8) Uani 1 1 d .
H26 H -0.1933 0.1274 -0.1752 0.028 Uiso 1 1 calc R
C27 C -0.19708(12) 0.12288(15) -0.10035(14) 0.0207(7) Uani 1 1 d .
C28 C -0.17769(13) 0.14436(16) -0.04628(15) 0.0262(8) Uani 1 1 d .
H28 H -0.1885 0.1337 -0.0200 0.031 Uiso 1 1 calc R
C29 C -0.14237(12) 0.18151(16) -0.03185(15) 0.0240(8) Uani 1 1 d .
H29 H -0.1298 0.1961 0.0044 0.029 Uiso 1 1 calc R
C30 C -0.23446(12) 0.07972(15) -0.11589(14) 0.0218(7) Uani 1 1 d .
C31 C -0.07203(14) 0.30227(17) 0.05958(16) 0.0316(9) Uani 1 1 d .
H31 H -0.0476 0.2797 0.0824 0.038 Uiso 1 1 calc R
C32 C -0.08847(15) 0.33895(17) 0.08507(16) 0.0341(9) Uani 1 1 d .
H32 H -0.0751 0.3410 0.1245 0.041 Uiso 1 1 calc R
C33 C -0.12469(13) 0.37275(16) 0.05228(16) 0.0271(8) Uani 1 1 d .
C34 C -0.14410(15) 0.36810(18) -0.00594(17) 0.0354(10) Uani 1 1 d .
H34 H -0.1690 0.3898 -0.0295 0.043 Uiso 1 1 calc R
C35 C -0.12536(14) 0.32999(18) -0.02858(17) 0.0339(10) Uani 1 1 d .
H35 H -0.1384 0.3269 -0.0679 0.041 Uiso 1 1 calc R
C36 C -0.14358(13) 0.41381(17) 0.07946(15) 0.0282(8) Uani 1 1 d .
C37 C 0.07816(13) 0.30469(16) -0.06486(15) 0.0267(8) Uani 1 1 d .
H37 H 0.0527 0.2838 -0.0885 0.032 Uiso 1 1 calc R
C38 C 0.09363(14) 0.34397(16) -0.08908(16) 0.0301(9) Uani 1 1 d .
H38 H 0.0786 0.3494 -0.1282 0.036 Uiso 1 1 calc R
C39 C 0.13153(13) 0.37497(15) -0.05482(16) 0.0251(8) Uani 1 1 d .
C40 C 0.15311(15) 0.36467(18) 0.00289(17) 0.0368(10) Uani 1 1 d .
H40 H 0.1793 0.3843 0.0273 0.044 Uiso 1 1 calc R
C41 C 0.13536(14) 0.32493(17) 0.02386(16) 0.0321(9) Uani 1 1 d .
H41 H 0.1501 0.3185 0.0628 0.039 Uiso 1 1 calc R
C42 C 0.14913(14) 0.41937(16) -0.07951(16) 0.0272(8) Uani 1 1 d .
C43 C 0.18139(13) 0.00840(16) 0.46629(15) 0.0272(9) Uani 1 1 d .
H43 H 0.1738 0.0082 0.4968 0.033 Uiso 1 1 calc R
C44 C 0.14471(12) 0.00793(16) 0.41176(16) 0.0262(8) Uani 1 1 d .
H44 H 0.1131 0.0072 0.4059 0.031 Uiso 1 1 calc R
C45 C 0.15539(13) 0.00849(15) 0.36629(15) 0.0223(8) Uani 1 1 d .
C46 C 0.20258(13) 0.01033(16) 0.37684(15) 0.0277(9) Uani 1 1 d .
H46 H 0.2110 0.0112 0.3470 0.033 Uiso 1 1 calc R
C47 C 0.23757(13) 0.01086(16) 0.43318(15) 0.0253(8) Uani 1 1 d .
H47 H 0.2694 0.0125 0.4401 0.030 Uiso 1 1 calc R
C48 C 0.11616(12) 0.00552(14) 0.30521(14) 0.0199(7) Uani 1 1 d .
C49 C 0.14534(12) 0.17204(15) 0.02401(15) 0.0233(8) Uani 1 1 d .
H49 H 0.1328 0.1845 -0.0132 0.028 Uiso 1 1 calc R
C50 C 0.17908(12) 0.13277(16) 0.04016(15) 0.0259(8) Uani 1 1 d .
H50 H 0.1886 0.1186 0.0141 0.031 Uiso 1 1 calc R
C51 C 0.19874(12) 0.11448(14) 0.09587(14) 0.0195(7) Uani 1 1 d .
C52 C 0.18411(13) 0.13860(16) 0.13335(15) 0.0266(8) Uani 1 1 d .
H52 H 0.1975 0.1287 0.1714 0.032 Uiso 1 1 calc R
C53 C 0.15016(13) 0.17658(16) 0.11372(15) 0.0259(8) Uani 1 1 d .
H53 H 0.1405 0.1920 0.1391 0.031 Uiso 1 1 calc R
C54 C 0.23389(12) 0.06964(15) 0.11394(15) 0.0233(8) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 O3 92.88(10) . .
O5 Co1 O8 176.99(10) . .
O3 Co1 O8 90.13(10) . .
O5 Co1 N9 89.86(10) . .
O3 Co1 N9 85.72(10) . .
O8 Co1 N9 90.28(11) . .
O5 Co1 O1 90.31(9) . .
O3 Co1 O1 92.50(9) . .
O8 Co1 O1 89.64(10) . .
N9 Co1 O1 178.22(10) . .
O5 Co1 N7 88.02(10) . .
O3 Co1 N7 177.04(10) . .
O8 Co1 N7 88.97(11) . .
N9 Co1 N7 91.46(11) . .
O1 Co1 N7 90.32(10) . .
O2 Co2 O4 91.76(10) . .
O2 Co2 O6 177.20(10) . .
O4 Co2 O6 91.03(10) . .
O2 Co2 O1 90.26(10) . .
O4 Co2 O1 93.23(9) . .
O6 Co2 O1 89.81(10) . .
O2 Co2 N5 88.75(10) . .
O4 Co2 N5 86.03(10) . .
O6 Co2 N5 91.21(11) . .
O1 Co2 N5 178.75(11) . .
O2 Co2 N6 87.50(10) . .
O4 Co2 N6 176.79(10) . .
O6 Co2 N6 89.70(11) . .
O1 Co2 N6 89.89(10) . .
N5 Co2 N6 90.84(11) . .
O18 Co3 O10 94.56(16) . .
O18 Co3 O12 175.57(12) . 7_455
O10 Co3 O12 88.05(14) . 7_455
O18 Co3 O15 88.55(15) . 3_445
O10 Co3 O15 176.63(13) . 3_445
O12 Co3 O15 88.77(14) 7_455 3_445
O18 Co3 N8 86.01(11) . .
O10 Co3 N8 87.30(11) . .
O12 Co3 N8 90.54(11) 7_455 .
O15 Co3 N8 91.63(11) 3_445 .
O18 Co3 O19 92.53(10) . 8_455
O10 Co3 O19 89.95(10) . 8_455
O12 Co3 O19 91.05(9) 7_455 8_455
O15 Co3 O19 91.21(9) 3_445 8_455
N8 Co3 O19 176.77(10) . 8_455
O11 Co4 O21 92.23(11) 8_556 .
O11 Co4 O19 95.31(9) 8_556 .
O21 Co4 O19 94.92(9) . .
O11 Co4 O20 84.55(10) 8_556 .
O21 Co4 O20 86.36(10) . .
O19 Co4 O20 178.73(11) . .
O11 Co4 N4 85.46(12) 8_556 .
O21 Co4 N4 174.18(11) . .
O19 Co4 N4 90.62(10) . .
O20 Co4 N4 88.10(11) . .
O11 Co4 N3 173.78(11) 8_556 5_565
O21 Co4 N3 84.74(12) . 5_565
O19 Co4 N3 90.37(10) . 5_565
O20 Co4 N3 89.83(11) . 5_565
N4 Co4 N3 97.04(14) . 5_565
O16 Co5 O16 178.41(14) 2 .
O16 Co5 N1 92.22(10) 2 2
O16 Co5 N1 86.65(10) . 2
O16 Co5 N1 86.65(10) 2 .
O16 Co5 N1 92.21(10) . .
N1 Co5 N1 88.75(15) 2 .
O16 Co5 N2 94.68(10) 2 6_556
O16 Co5 N2 86.48(10) . 6_556
N1 Co5 N2 92.66(11) 2 6_556
N1 Co5 N2 178.02(10) . 6_556
O16 Co5 N2 86.48(10) 2 5
O16 Co5 N2 94.68(10) . 5
N1 Co5 N2 178.02(10) 2 5
N1 Co5 N2 92.65(11) . 5
N2 Co5 N2 85.97(15) 6_556 5
Co1 O1 Co2 116.45(12) . .
C6 O2 Co2 131.6(2) . .
C6 O3 Co1 135.3(2) . .
C12 O4 Co2 135.3(2) . .
C12 O5 Co1 130.5(2) . .
C18 O6 Co2 127.2(3) . .
C24 O8 Co1 126.7(3) . .
C30 O10 Co3 134.4(3) . .
C30 O11 Co4 133.6(2) . 8_455
C36 O12 Co3 128.1(2) . 7_455
C42 O15 Co3 127.9(2) . 3
C48 O16 Co5 152.6(2) . .
C54 O18 Co3 140.2(3) 5 .
Co4 O19 Co3 112.08(10) . 8_556
C54 O21 Co4 131.5(2) 4 .
C1 N1 C5 117.3(3) . .
C1 N1 Co5 120.9(2) . .
C5 N1 Co5 121.6(2) . .
C11 N2 C7 117.5(3) . .
C11 N2 Co5 120.0(2) . 5
C7 N2 Co5 122.5(2) . 5
C13 N3 C17 116.5(4) . .
C13 N3 Co4 126.6(3) . 5_565
C17 N3 Co4 116.8(3) . 5_565
C23 N4 C19 115.8(3) . .
C23 N4 Co4 126.3(3) . .
C19 N4 Co4 117.6(2) . .
C25 N5 C29 118.0(3) . .
C25 N5 Co2 122.1(2) . .
C29 N5 Co2 119.0(2) . .
C35 N6 C31 117.5(3) . .
C35 N6 Co2 121.4(2) . .
C31 N6 Co2 121.1(2) . .
C41 N7 C37 117.2(3) . .
C41 N7 Co1 121.4(2) . .
C37 N7 Co1 121.1(2) . .
C47 N8 C43 117.7(3) 2 2
C47 N8 Co3 123.4(2) 2 .
C43 N8 Co3 118.9(2) 2 .
C49 N9 C53 117.5(3) . .
C49 N9 Co1 120.5(2) . .
C53 N9 Co1 121.1(2) . .
N1 C1 C2 124.1(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.2(3) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 118.0(3) . .
C4 C3 C6 121.0(3) . .
C2 C3 C6 121.0(3) . .
C3 C4 C5 119.5(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
O3 C6 O2 127.6(3) . .
O3 C6 C3 116.8(3) . .
O2 C6 C3 115.6(3) . .
N2 C7 C8 122.5(3) . .
N2 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 118.0(3) . .
C8 C9 C12 120.9(3) . .
C10 C9 C12 121.1(3) . .
C11 C10 C9 118.7(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N2 C11 C10 123.5(3) . .
N2 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
O4 C12 O5 128.2(3) . .
O4 C12 C9 116.0(3) . .
O5 C12 C9 115.8(3) . .
N3 C13 C14 123.0(4) . .
N3 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C15 120.4(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 117.2(4) . .
C14 C15 C18 122.4(4) . .
C16 C15 C18 120.3(4) . .
C17 C16 C15 118.9(4) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
N3 C17 C16 123.5(4) . .
N3 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
O7 C18 O6 126.0(4) . .
O7 C18 C15 116.3(4) . .
O6 C18 C15 117.7(4) . .
N4 C19 C20 123.5(4) . .
N4 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 119.0(4) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 117.8(4) . .
C22 C21 C24 121.6(4) . .
C20 C21 C24 120.6(4) . .
C23 C22 C21 119.4(4) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N4 C23 C22 123.9(4) . .
N4 C23 H23 118.0 . .
C22 C23 H23 118.0 . .
O9 C24 O8 127.1(4) . .
O9 C24 C21 115.0(4) . .
O8 C24 C21 118.0(4) . .
N5 C25 C26 122.8(3) . .
N5 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C25 C26 C27 118.9(3) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 118.4(3) . .
C28 C27 C30 119.7(3) . .
C26 C27 C30 121.9(3) . .
C29 C28 C27 119.2(3) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
N5 C29 C28 122.6(3) . .
N5 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
O10 C30 O11 127.9(3) . .
O10 C30 C27 115.1(3) . .
O11 C30 C27 117.0(3) . .
N6 C31 C32 122.2(4) . .
N6 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C31 C32 C33 120.0(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 118.5(4) . .
C34 C33 C36 120.4(4) . .
C32 C33 C36 121.1(3) . .
C33 C34 C35 118.0(4) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
N6 C35 C34 123.8(4) . .
N6 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
O13 C36 O12 126.7(4) . .
O13 C36 C33 118.1(3) . .
O12 C36 C33 115.2(3) . .
N7 C37 C38 122.9(3) . .
N7 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C39 C38 C37 119.3(4) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 118.0(3) . .
C38 C39 C42 121.1(3) . .
C40 C39 C42 120.9(3) . .
C41 C40 C39 119.2(4) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
N7 C41 C40 123.3(4) . .
N7 C41 H41 118.3 . .
C40 C41 H41 118.3 . .
O15 C42 O14 126.5(3) . .
O15 C42 C39 116.9(3) . .
O14 C42 C39 116.5(3) . .
N8 C43 C44 122.7(3) 2 .
N8 C43 H43 118.7 2 .
C44 C43 H43 118.7 . .
C45 C44 C43 119.3(3) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C44 C45 C46 118.5(3) . .
C44 C45 C48 121.2(3) . .
C46 C45 C48 120.3(3) . .
C45 C46 C47 118.8(3) . .
C45 C46 H46 120.6 . .
C47 C46 H46 120.6 . .
N8 C47 C46 123.1(3) 2 .
N8 C47 H47 118.5 2 .
C46 C47 H47 118.5 . .
O17 C48 O16 126.8(3) . .
O17 C48 C45 117.2(3) . .
O16 C48 C45 116.0(3) . .
N9 C49 C50 122.8(3) . .
N9 C49 H49 118.6 . .
C50 C49 H49 118.6 . .
C49 C50 C51 119.2(3) . .
C49 C50 H50 120.4 . .
C51 C50 H50 120.4 . .
C50 C51 C52 117.6(3) . .
C50 C51 C54 120.3(3) . .
C52 C51 C54 122.1(3) . .
C53 C52 C51 119.4(3) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
N9 C53 C52 123.4(3) . .
N9 C53 H53 118.3 . .
C52 C53 H53 118.3 . .
O21 C54 O18 127.0(4) 4_545 5
O21 C54 C51 117.8(3) 4_545 .
O18 C54 C51 115.3(3) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.073(2) .
Co1 O3 2.089(2) .
Co1 O8 2.090(2) .
Co1 N9 2.110(3) .
Co1 O1 2.115(2) .
Co1 N7 2.157(3) .
Co2 O2 2.066(2) .
Co2 O4 2.081(2) .
Co2 O6 2.086(2) .
Co2 O1 2.121(2) .
Co2 N5 2.124(3) .
Co2 N6 2.162(3) .
Co3 O18 2.009(3) .
Co3 O10 2.042(3) .
Co3 O12 2.055(3) 7_455
Co3 O15 2.072(3) 3_445
Co3 N8 2.138(3) .
Co3 O19 2.208(2) 8_455
Co4 O11 2.070(2) 8_556
Co4 O21 2.075(3) .
Co4 O19 2.103(2) .
Co4 O20 2.109(3) .
Co4 N4 2.157(3) .
Co4 N3 2.169(3) 5_565
Co5 O16 2.092(2) 2
Co5 O16 2.092(2) .
Co5 N1 2.176(3) 2
Co5 N1 2.176(3) .
Co5 N2 2.182(3) 6_556
Co5 N2 2.182(3) 5
O2 C6 1.256(4) .
O3 C6 1.254(4) .
O4 C12 1.246(4) .
O5 C12 1.246(4) .
O6 C18 1.255(5) .
O7 C18 1.252(6) .
O8 C24 1.225(5) .
O9 C24 1.222(5) .
O10 C30 1.238(4) .
O11 C30 1.250(4) .
O11 Co4 2.070(2) 8_455
O12 C36 1.252(5) .
O12 Co3 2.055(3) 7_455
O13 C36 1.248(4) .
O14 C42 1.266(4) .
O15 C42 1.246(5) .
O15 Co3 2.072(3) 3
O16 C48 1.258(4) .
O17 C48 1.233(4) .
O18 C54 1.235(4) 5
O19 Co3 2.208(2) 8_556
O21 C54 1.234(4) 4
N1 C1 1.321(5) .
N1 C5 1.344(4) .
N2 C11 1.331(4) .
N2 C7 1.337(4) .
N2 Co5 2.182(3) 5
N3 C13 1.341(5) .
N3 C17 1.342(5) .
N3 Co4 2.169(3) 5_565
N4 C23 1.345(5) .
N4 C19 1.354(5) .
N5 C25 1.335(4) .
N5 C29 1.342(4) .
N6 C35 1.324(5) .
N6 C31 1.345(5) .
N7 C41 1.327(5) .
N7 C37 1.342(5) .
N8 C47 1.318(5) 2
N8 C43 1.344(5) 2
N9 C49 1.338(4) .
N9 C53 1.343(5) .
C1 C2 1.388(5) .
C1 H1 0.9300 .
C2 C3 1.399(5) .
C2 H2 0.9300 .
C3 C4 1.378(5) .
C3 C6 1.510(4) .
C4 C5 1.384(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.393(5) .
C7 H7 0.9300 .
C8 C9 1.373(5) .
C8 H8 0.9300 .
C9 C10 1.389(5) .
C9 C12 1.521(5) .
C10 C11 1.388(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.368(6) .
C13 H13 0.9300 .
C14 C15 1.374(6) .
C14 H14 0.9300 .
C15 C16 1.394(5) .
C15 C18 1.502(6) .
C16 C17 1.380(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 C20 1.367(6) .
C19 H19 0.9300 .
C20 C21 1.388(6) .
C20 H20 0.9300 .
C21 C22 1.380(6) .
C21 C24 1.526(6) .
C22 C23 1.360(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.378(5) .
C25 H25 0.9300 .
C26 C27 1.384(5) .
C26 H26 0.9300 .
C27 C28 1.383(5) .
C27 C30 1.520(5) .
C28 C29 1.372(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C31 C32 1.372(5) .
C31 H31 0.9300 .
C32 C33 1.377(5) .
C32 H32 0.9300 .
C33 C34 1.376(5) .
C33 C36 1.522(5) .
C34 C35 1.393(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C38 1.380(5) .
C37 H37 0.9300 .
C38 C39 1.374(5) .
C38 H38 0.9300 .
C39 C40 1.382(5) .
C39 C42 1.519(5) .
C40 C41 1.378(5) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C43 N8 1.344(5) 2
C43 C44 1.381(5) .
C43 H43 0.9300 .
C44 C45 1.373(5) .
C44 H44 0.9300 .
C45 C46 1.376(5) .
C45 C48 1.529(5) .
C46 C47 1.396(5) .
C46 H46 0.9300 .
C47 N8 1.318(5) 2
C47 H47 0.9300 .
C49 C50 1.375(5) .
C49 H49 0.9300 .
C50 C51 1.390(5) .
C50 H50 0.9300 .
C51 C52 1.395(5) .
C51 C54 1.506(5) .
C52 C53 1.355(5) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O21 1.234(4) 4_545
C54 O18 1.235(4) 5
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 -0.011 0.004 -0.014 8915 2407 ' '
