#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:49:28 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/87/7238763.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_7238763
loop_
_publ_author_name
'Yoon, Jung Hee'
'Kim, Dongwook'
'Song, Xiaokai'
'Han, Seungwan'
'Shin, Jiho'
'Hong, Suk Bong'
'Lah, Myoung Soo'
_publ_section_title
;
 Microporous metal--organic framework containing cages with adjustable
 portal dimensions for adsorptive CO2 separation
;
_journal_issue                   30
_journal_name_full               'RSC Advances'
_journal_page_first              11566
_journal_paper_doi               10.1039/c2ra22118g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C120 H90 Co6.5 N3 O29'
_chemical_formula_weight         2421.00
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.820(5)
_cell_length_b                   36.820(5)
_cell_length_c                   45.036(9)
_cell_measurement_reflns_used    93885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     52876(15)
_computing_cell_refinement       'RAPID AUTO software'
_computing_data_collection       'RAPID AUTO software'
_computing_data_reduction        'RAPID AUTO software'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Image plate detector'
_diffrn_measurement_method       'omega scan'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            125964
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO software'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22293
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
The least-squares refinement was performed with the modification of the
structure factors for the electron densities of the completely disordered
solvent region (8836 A3, 16.7 % of the crystal volume, 1700 solvent
electrons [~35 DMA molecules] per unit cell) using the SQUEEZE option
of PLATON. As the reported formula is 1/18 of the unit cell, this then
implies that there are 35/18 = ~2 DMA molecules per CoII~13/2~ moiety.

;
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         26172
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0645
_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)+(0.0419P)²+460.4248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                20381
_reflns_number_total             26172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22118g.txt
_cod_data_source_block           l11_97r3b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C120 H90 Co6.50 N3 O29'
_cod_database_code               7238763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.5000 0.5000 0.0000 0.01494(13) Uani 1 2 d S . .
Co2 Co 0.502167(15) 0.502891(15) 0.077643(11) 0.01939(11) Uani 1 1 d . . .
Co3 Co 0.935993(14) 0.469314(14) 0.136647(11) 0.01795(11) Uani 1 1 d . . .
Co4 Co 0.831759(13) 0.418389(14) 0.164540(11) 0.01583(10) Uani 1 1 d . . .
Co5 Co 1.034212(14) 0.973786(14) 0.141069(11) 0.01695(11) Uani 1 1 d . . .
Co6 Co 0.532617(15) 0.559597(15) 0.140870(11) 0.01987(11) Uani 1 1 d . . .
Co7 Co 0.081246(17) 0.420353(17) 0.169077(13) 0.02921(13) Uani 1 1 d . . .
O1M O 0.50373(7) 0.50120(7) 0.12309(5) 0.0152(5) Uani 1 1 d . . .
H1M H 0.4741 0.4864 0.1303 0.018 Uiso 1 1 calc R . .
O2M O 1.0000 1.0000 0.12695(9) 0.0136(8) Uani 1 3 d S . .
H2M H 1.0000 1.0000 0.1047 0.016 Uiso 1 3 calc SR . .
O1A O 0.28079(8) 0.61835(8) -0.15209(6) 0.0265(6) Uani 1 1 d . . .
O2A O 0.21385(9) 0.56950(9) -0.14885(7) 0.0215(6) Uani 0.841(2) 1 d P . 1
O22A O 0.2195(4) 0.6123(4) -0.1390(3) 0.013(3) Uiso 0.159(2) 1 d P . 2
O3A O 0.07464(8) 0.48658(9) 0.11308(6) 0.0291(6) Uani 1 1 d . . .
O4A O 0.11358(8) 0.47618(9) 0.14587(7) 0.0331(7) Uani 1 1 d . . .
O5A O 0.45109(8) 0.50662(9) 0.06992(6) 0.0306(6) Uani 1 1 d . . .
O6A O 0.47788(9) 0.53291(9) 0.02598(7) 0.0242(7) Uani 0.841(2) 1 d P . 1
O62A O 0.4460(4) 0.4866(4) 0.0257(3) 0.013(3) Uiso 0.159(2) 1 d P . 2
C1A C 0.27256(12) 0.56743(14) -0.01412(9) 0.0298(9) Uani 1 1 d . . .
C2A C 0.24161(12) 0.55830(14) 0.00762(9) 0.0306(9) Uani 1 1 d . . .
H2A H 0.2185 0.5620 0.0030 0.037 Uiso 1 1 calc R . .
C3A C 0.24413(13) 0.54383(14) 0.03600(9) 0.0314(9) Uani 1 1 d . . .
C4A C 0.27824(13) 0.53882(14) 0.04219(9) 0.0307(9) Uani 1 1 d . . .
H4A H 0.2802 0.5288 0.0612 0.037 Uiso 1 1 calc R . .
C5A C 0.31029(12) 0.54819(14) 0.02096(9) 0.0302(9) Uani 1 1 d . . .
C6A C 0.30602(12) 0.56188(13) -0.00739(9) 0.0293(9) Uani 1 1 d . . .
H6A H 0.3266 0.5674 -0.0221 0.035 Uiso 1 1 calc R . .
C7A C 0.26654(12) 0.57813(13) -0.04456(9) 0.0285(9) Uani 1 1 d . . .
C8A C 0.30072(12) 0.59936(13) -0.06436(9) 0.0295(9) Uani 1 1 d . . .
H8A H 0.3284 0.6105 -0.0569 0.035 Uiso 1 1 calc R . .
C9A C 0.29559(11) 0.60437(12) -0.09332(9) 0.0261(8) Uani 1 1 d . . .
H9A H 0.3193 0.6187 -0.1059 0.031 Uiso 1 1 calc R . .
C10A C 0.25533(11) 0.58843(12) -0.10483(9) 0.0261(8) Uani 1 1 d . . .
C11A C 0.22135(14) 0.56664(18) -0.08623(11) 0.0475(13) Uani 1 1 d . . .
H11A H 0.1937 0.5543 -0.0940 0.057 Uiso 1 1 calc R . .
C12A C 0.22722(13) 0.56263(15) -0.05659(10) 0.0387(11) Uani 1 1 d . . .
H12A H 0.2034 0.5487 -0.0440 0.046 Uiso 1 1 calc R . .
C13A C 0.21029(13) 0.53193(15) 0.05837(10) 0.0349(10) Uani 1 1 d . . .
C14A C 0.17158(18) 0.5251(2) 0.05031(13) 0.075(2) Uani 1 1 d . . .
H14A H 0.1668 0.5293 0.0302 0.090 Uiso 1 1 calc R . .
C15A C 0.13912(16) 0.5121(2) 0.07061(14) 0.073(2) Uani 1 1 d . . .
H15A H 0.1128 0.5081 0.0641 0.088 Uiso 1 1 calc R . .
C16A C 0.14362(12) 0.50512(13) 0.09892(10) 0.0320(9) Uani 1 1 d . . .
C17A C 0.18241(16) 0.5137(2) 0.10793(12) 0.0563(15) Uani 1 1 d . . .
H17A H 0.1869 0.5108 0.1283 0.068 Uiso 1 1 calc R . .
C18A C 0.21624(17) 0.5270(2) 0.08789(12) 0.070(2) Uani 1 1 d . . .
H18A H 0.2429 0.5324 0.0948 0.084 Uiso 1 1 calc R . .
C19A C 0.34537(12) 0.53998(13) 0.02705(9) 0.0261(8) Uani 1 1 d . . .
C20A C 0.3467(2) 0.5208(3) 0.05231(14) 0.091(3) Uani 1 1 d . . .
H20A H 0.3245 0.5119 0.0663 0.109 Uiso 1 1 calc R . .
C21A C 0.38028(19) 0.5138(3) 0.05836(12) 0.078(2) Uani 1 1 d . . .
H21A H 0.3807 0.5009 0.0765 0.094 Uiso 1 1 calc R . .
C22A C 0.41187(13) 0.52526(14) 0.03865(9) 0.0313(9) Uani 1 1 d . . .
C23A C 0.4088(2) 0.5425(3) 0.01263(13) 0.080(2) Uani 1 1 d . . .
H23A H 0.4306 0.5510 -0.0016 0.096 Uiso 1 1 calc R . .
C24A C 0.3753(2) 0.5479(3) 0.00633(13) 0.088(3) Uani 1 1 d . . .
H24A H 0.3730 0.5573 -0.0128 0.106 Uiso 1 1 calc R . .
C25A C 0.24914(13) 0.59191(15) -0.13748(10) 0.0194(9) Uani 0.841(2) 1 d P . 1
C252 C 0.2482(5) 0.6101(6) -0.1342(4) 0.003(3) Uiso 0.159(2) 1 d P . 2
C26A C 0.10804(11) 0.48779(11) 0.12086(8) 0.0219(7) Uani 1 1 d . . .
C27A C 0.44921(16) 0.52010(17) 0.04509(10) 0.0219(9) Uani 0.841(2) 1 d P . 1
C272 C 0.4362(7) 0.5004(8) 0.0443(5) 0.013(5) Uiso 0.159(2) 1 d P . 2
O1B O 0.87148(9) 0.48305(9) 0.16602(7) 0.0246(7) Uani 0.841(2) 1 d P . 1
O12B O 0.8546(5) 0.4696(5) 0.1367(4) 0.029(4) Uiso 0.159(2) 1 d P . 2
O2B O 0.92431(8) 0.51589(8) 0.13428(6) 0.0256(6) Uani 1 1 d . . .
O3B O 1.01959(9) 0.89488(9) 0.16981(7) 0.0244(7) Uani 0.841(2) 1 d P . 1
O32B O 1.0372(4) 0.8920(4) 0.1371(3) 0.017(3) Uiso 0.159(2) 1 d P . 2
O4B O 0.99189(8) 0.91505(8) 0.13445(7) 0.0289(6) Uani 1 1 d . . .
O5B O 0.60965(9) 0.64309(9) 0.13848(7) 0.0346(7) Uani 1 1 d . . .
O6B O 0.59203(8) 0.57635(9) 0.13813(7) 0.0303(6) Uani 1 1 d . . .
C1B C 0.84566(12) 0.63886(11) 0.12855(11) 0.0303(9) Uani 1 1 d . . .
C2B C 0.87677(12) 0.68103(11) 0.13012(10) 0.0310(9) Uani 1 1 d . . .
H2B H 0.9052 0.6881 0.1328 0.037 Uiso 1 1 calc R . .
C3B C 0.86715(12) 0.71274(12) 0.12789(10) 0.0297(9) Uani 1 1 d . . .
C4B C 0.82567(12) 0.70232(12) 0.12469(10) 0.0308(9) Uani 1 1 d . . .
H4B H 0.8192 0.7241 0.1229 0.037 Uiso 1 1 calc R . .
C5B C 0.79318(12) 0.66082(12) 0.12408(11) 0.0326(10) Uani 1 1 d . . .
C6B C 0.80419(12) 0.62957(11) 0.12488(10) 0.0277(9) Uani 1 1 d . . .
H6B H 0.7828 0.6011 0.1229 0.033 Uiso 1 1 calc R . .
C7B C 0.85690(12) 0.60564(11) 0.13177(10) 0.0266(8) Uani 1 1 d . . .
C8B C 0.82874(13) 0.56666(13) 0.14378(12) 0.0431(12) Uani 1 1 d . . .
H8B H 0.8008 0.5602 0.1479 0.052 Uiso 1 1 calc R . .
C9B C 0.84073(13) 0.53654(13) 0.14993(12) 0.0398(11) Uani 1 1 d . . .
H9B H 0.8218 0.5110 0.1596 0.048 Uiso 1 1 calc R . .
C10B C 0.88032(12) 0.54440(11) 0.14185(10) 0.0294(9) Uani 1 1 d . . .
C11B C 0.90845(12) 0.58277(12) 0.12952(10) 0.0295(9) Uani 1 1 d . . .
H11B H 0.9360 0.5888 0.1247 0.035 Uiso 1 1 calc R . .
C12B C 0.89646(12) 0.61263(11) 0.12414(11) 0.0321(10) Uani 1 1 d . . .
H12B H 0.9159 0.6384 0.1150 0.039 Uiso 1 1 calc R . .
C13B C 0.90104(12) 0.75796(11) 0.13173(10) 0.0299(9) Uani 1 1 d . . .
C14B C 0.93575(13) 0.76871(13) 0.14992(11) 0.0373(11) Uani 1 1 d . . .
H14B H 0.9391 0.7469 0.1583 0.045 Uiso 1 1 calc R . .
C15B C 0.96532(13) 0.80994(13) 0.15608(12) 0.0405(11) Uani 1 1 d . . .
H15B H 0.9878 0.8162 0.1693 0.049 Uiso 1 1 calc R . .
C16B C 0.96179(12) 0.84248(12) 0.14252(11) 0.0345(10) Uani 1 1 d . . .
C17B C 0.92724(12) 0.83217(12) 0.12519(11) 0.0334(10) Uani 1 1 d . . .
H17B H 0.9241 0.8539 0.1165 0.040 Uiso 1 1 calc R . .
C18B C 0.89738(13) 0.79140(12) 0.12026(12) 0.0415(12) Uani 1 1 d . . .
H18B H 0.8734 0.7855 0.1087 0.050 Uiso 1 1 calc R . .
C19B C 0.74848(12) 0.64981(12) 0.12448(11) 0.0316(9) Uani 1 1 d . . .
C20B C 0.73697(13) 0.67829(13) 0.13418(12) 0.0416(12) Uani 1 1 d . . .
H20B H 0.7584 0.7060 0.1390 0.050 Uiso 1 1 calc R . .
C21B C 0.69560(13) 0.66800(13) 0.13713(12) 0.0383(11) Uani 1 1 d . . .
H21B H 0.6887 0.6887 0.1427 0.046 Uiso 1 1 calc R . .
C22B C 0.66342(13) 0.62605(12) 0.13175(10) 0.0320(9) Uani 1 1 d . . .
C23B C 0.67406(13) 0.59789(14) 0.12087(12) 0.0392(11) Uani 1 1 d . . .
H23B H 0.6526 0.5703 0.1159 0.047 Uiso 1 1 calc R . .
C24B C 0.71664(13) 0.60939(12) 0.11691(12) 0.0378(11) Uani 1 1 d . . .
H24B H 0.7236 0.5897 0.1091 0.045 Uiso 1 1 calc R . .
C25B C 0.89253(13) 0.51161(12) 0.14722(12) 0.0210(9) Uani 0.841(2) 1 d P . 1
C253 C 0.8907(11) 0.5108(11) 0.1296(9) 0.049(9) Uiso 0.159(2) 1 d P . 2
C26B C 0.99310(15) 0.88675(14) 0.15071(13) 0.0247(10) Uani 0.841(2) 1 d P . 1
C263 C 1.0012(6) 0.8857(6) 0.1385(5) 0.003(4) Uiso 0.159(2) 1 d P . 2
C27B C 0.61796(12) 0.61475(12) 0.13677(9) 0.0261(8) Uani 1 1 d . . .
O1C O 0.94357(8) 0.45618(8) 0.17776(6) 0.0272(6) Uani 1 1 d . . .
O2C O 0.87696(10) 0.40560(10) 0.17872(7) 0.0266(7) Uani 0.841(2) 1 d P . 1
O22C O 0.8853(4) 0.4536(4) 0.1927(3) 0.004(2) Uiso 0.159(2) 1 d P . 2
O3C O 0.74605(8) 0.32430(9) 0.44476(7) 0.0295(6) Uani 1 1 d . . .
O4C O 0.75649(10) 0.27203(10) 0.45834(7) 0.0268(7) Uani 0.841(2) 1 d P . 1
O42C O 0.7815(4) 0.3107(4) 0.4767(3) 0.004(2) Uiso 0.159(2) 1 d P . 2
O5C O 1.11470(8) 0.33752(8) 0.40166(6) 0.0268(6) Uani 1 1 d . . .
O6C O 1.14555(9) 0.36666(9) 0.35818(7) 0.0238(7) Uani 0.841(2) 1 d P . 1
O62C O 1.1137(5) 0.3173(5) 0.3578(4) 0.020(3) Uiso 0.159(2) 1 d P . 2
C1C C 0.93209(14) 0.38531(18) 0.31144(10) 0.0439(12) Uani 1 1 d . . .
C2C C 0.90026(14) 0.37388(17) 0.33215(10) 0.0412(11) Uani 1 1 d . . .
H2C H 0.8751 0.3732 0.3264 0.049 Uiso 1 1 calc R . .
C3C C 0.90444(14) 0.36341(16) 0.36137(10) 0.0390(11) Uani 1 1 d . . .
C4C C 0.94115(14) 0.36291(16) 0.36836(10) 0.0379(11) Uani 1 1 d . . .
H4C H 0.9444 0.3554 0.3879 0.045 Uiso 1 1 calc R . .
C5C C 0.97337(12) 0.37307(14) 0.34769(10) 0.0328(10) Uani 1 1 d . . .
C6C C 0.96739(15) 0.38402(18) 0.31952(11) 0.0461(12) Uani 1 1 d . . .
H6C H 0.9887 0.3910 0.3051 0.055 Uiso 1 1 calc R . .
C7C C 0.92644(14) 0.3967(2) 0.28059(11) 0.0518(15) Uani 1 1 d . . .
C8C C 0.95987(15) 0.4270(2) 0.26511(12) 0.0575(16) Uani 1 1 d . . .
H8C H 0.9867 0.4413 0.2742 0.069 Uiso 1 1 calc R . .
C9C C 0.95501(14) 0.43716(18) 0.23620(10) 0.0459(13) Uani 1 1 d . . .
H9C H 0.9788 0.4581 0.2259 0.055 Uiso 1 1 calc R . .
C10C C 0.91730(13) 0.41811(17) 0.22222(11) 0.0422(12) Uani 1 1 d . . .
C11C C 0.88410(17) 0.3836(2) 0.23591(13) 0.074(2) Uani 1 1 d . . .
H11C H 0.8588 0.3671 0.2252 0.089 Uiso 1 1 calc R . .
C12C C 0.88721(17) 0.3727(2) 0.26530(14) 0.075(2) Uani 1 1 d . . .
H12C H 0.8639 0.3500 0.2748 0.090 Uiso 1 1 calc R . .
C13C C 0.86970(13) 0.34973(15) 0.38353(10) 0.0370(10) Uani 1 1 d . . .
C14C C 0.84052(15) 0.36282(17) 0.38098(11) 0.0449(12) Uani 1 1 d . . .
H14C H 0.8427 0.3810 0.3653 0.054 Uiso 1 1 calc R . .
C15C C 0.80826(14) 0.34943(17) 0.40122(12) 0.0457(12) Uani 1 1 d . . .
H15C H 0.7886 0.3589 0.3993 0.055 Uiso 1 1 calc R . .
C16C C 0.80367(13) 0.32283(13) 0.42410(9) 0.0292(9) Uani 1 1 d . . .
C17C C 0.8312(2) 0.3090(3) 0.42609(16) 0.103(3) Uani 1 1 d . . .
H17C H 0.8271 0.2882 0.4403 0.124 Uiso 1 1 calc R . .
C18C C 0.8660(2) 0.3255(3) 0.40708(16) 0.113(4) Uani 1 1 d . . .
H18C H 0.8877 0.3193 0.4109 0.136 Uiso 1 1 calc R . .
C19C C 1.01009(13) 0.36897(16) 0.35554(10) 0.0373(10) Uani 1 1 d . . .
C20C C 1.01344(17) 0.3520(2) 0.38242(12) 0.072(2) Uani 1 1 d . . .
H20C H 0.9918 0.3438 0.3967 0.086 Uiso 1 1 calc R . .
C21C C 1.04673(16) 0.3469(2) 0.38884(11) 0.0609(18) Uani 1 1 d . . .
H21C H 1.0480 0.3357 0.4076 0.073 Uiso 1 1 calc R . .
C22C C 1.07830(12) 0.35755(13) 0.36894(9) 0.0285(9) Uani 1 1 d . . .
C23C C 1.07864(16) 0.37806(17) 0.34284(11) 0.0466(12) Uani 1 1 d . . .
H23C H 1.1018 0.3886 0.3296 0.056 Uiso 1 1 calc R . .
C24C C 1.04367(16) 0.38275(19) 0.33663(12) 0.0532(15) Uani 1 1 d . . .
H24C H 1.0433 0.3960 0.3186 0.064 Uiso 1 1 calc R . .
C25C C 0.91216(14) 0.42667(15) 0.19048(10) 0.0214(9) Uani 0.841(2) 1 d P . 1
C254 C 0.9177(6) 0.4479(7) 0.1963(5) 0.012(4) Uiso 0.159(2) 1 d P . 2
C26C C 0.76692(13) 0.30658(14) 0.44479(9) 0.0316(9) Uani 1 1 d . . .
C27C C 1.11581(15) 0.35327(17) 0.37650(10) 0.0192(9) Uani 0.841(2) 1 d P . 1
C274 C 1.1031(6) 0.3352(7) 0.3795(5) 0.004(4) Uiso 0.159(2) 1 d P . 2
O1D O 0.04752(10) 0.44147(10) 0.19259(7) 0.0429(8) Uani 1 1 d . . .
O2D O 0.04664(9) 0.49867(10) 0.17905(7) 0.0384(7) Uani 1 1 d . . .
O3D O 0.15809(9) 0.77932(8) 0.40272(6) 0.0274(6) Uani 1 1 d . . .
O4D O 0.13289(10) 0.77960(9) 0.35809(7) 0.0257(7) Uani 0.841(2) 1 d P . 1
O42D O 0.1824(4) 0.7960(4) 0.3595(3) 0.017(3) Uiso 0.159(2) 1 d P . 2
O5D O 0.23314(10) 0.48670(10) 0.45382(7) 0.0269(7) Uani 0.841(2) 1 d P . 1
O52D O 0.1979(4) 0.4762(4) 0.4753(3) 0.012(3) Uiso 0.159(2) 1 d P . 2
O6D O 0.18069(8) 0.42434(8) 0.44228(6) 0.0246(6) Uani 1 1 d . . .
C1D C 0.10115(14) 0.54177(13) 0.31761(9) 0.0306(9) Uani 1 1 d . . .
C2D C 0.10169(13) 0.57893(12) 0.32595(9) 0.0309(9) Uani 1 1 d . . .
H2D H 0.0931 0.5925 0.3120 0.037 Uiso 1 1 calc R . .
C3D C 0.11461(13) 0.59636(12) 0.35438(9) 0.0279(8) Uani 1 1 d . . .
C4D C 0.12563(14) 0.57555(12) 0.37487(10) 0.0333(10) Uani 1 1 d . . .
H4D H 0.1327 0.5861 0.3945 0.040 Uiso 1 1 calc R . .
C5D C 0.12648(13) 0.53851(12) 0.36687(9) 0.0275(9) Uani 1 1 d . . .
C6D C 0.11418(13) 0.52257(12) 0.33879(9) 0.0301(9) Uani 1 1 d . . .
H6D H 0.1145 0.4978 0.3335 0.036 Uiso 1 1 calc R . .
C7D C 0.09001(14) 0.52608(13) 0.28638(10) 0.0337(10) Uani 1 1 d . . .
C8D C 0.07902(18) 0.48495(15) 0.27910(11) 0.0480(13) Uani 1 1 d . . .
H8D H 0.0783 0.4666 0.2942 0.058 Uiso 1 1 calc R . .
C9D C 0.06926(19) 0.47050(15) 0.25040(11) 0.0508(14) Uani 1 1 d . . .
H9D H 0.0639 0.4431 0.2458 0.061 Uiso 1 1 calc R . .
C10D C 0.06715(13) 0.49493(13) 0.22839(10) 0.0300(9) Uani 1 1 d . . .
C11D C 0.0797(2) 0.53590(19) 0.23470(12) 0.0667(19) Uani 1 1 d . . .
H11D H 0.0806 0.5539 0.2193 0.080 Uiso 1 1 calc R . .
C12D C 0.0911(3) 0.5513(2) 0.26313(14) 0.085(3) Uani 1 1 d . . .
H12D H 0.1000 0.5799 0.2669 0.102 Uiso 1 1 calc R . .
C13D C 0.11851(15) 0.63762(13) 0.36178(10) 0.0348(10) Uani 1 1 d . . .
C14D C 0.1171(3) 0.66206(19) 0.33946(14) 0.099(3) Uani 1 1 d . . .
H14D H 0.1126 0.6520 0.3196 0.119 Uiso 1 1 calc R . .
C15D C 0.1222(3) 0.7023(2) 0.34551(14) 0.100(3) Uani 1 1 d . . .
H15D H 0.1169 0.7171 0.3304 0.120 Uiso 1 1 calc R . .
C16D C 0.13433(16) 0.71925(13) 0.37258(10) 0.0360(10) Uani 1 1 d . . .
C17D C 0.13644(15) 0.69529(12) 0.39519(10) 0.0362(10) Uani 1 1 d . . .
H17D H 0.1440 0.7065 0.4147 0.043 Uiso 1 1 calc R . .
C18D C 0.12740(17) 0.65456(13) 0.38944(10) 0.0399(11) Uani 1 1 d . . .
H18D H 0.1274 0.6379 0.4055 0.048 Uiso 1 1 calc R . .
C19D C 0.14231(13) 0.51891(11) 0.38795(9) 0.0268(8) Uani 1 1 d . . .
C20D C 0.17209(17) 0.54149(13) 0.40914(11) 0.0454(13) Uani 1 1 d . . .
H20D H 0.1801 0.5701 0.4121 0.055 Uiso 1 1 calc R . .
C21D C 0.19082(16) 0.52431(13) 0.42624(11) 0.0442(13) Uani 1 1 d . . .
H21D H 0.2119 0.5412 0.4402 0.053 Uiso 1 1 calc R . .
C22D C 0.17879(13) 0.48225(12) 0.42305(10) 0.0315(9) Uani 1 1 d . . .
C23D C 0.14898(14) 0.45926(12) 0.40198(10) 0.0337(10) Uani 1 1 d . . .
H23D H 0.1409 0.4306 0.3991 0.040 Uiso 1 1 calc R . .
C24D C 0.13060(15) 0.47667(13) 0.38504(11) 0.0396(12) Uani 1 1 d . . .
H24D H 0.1095 0.4597 0.3711 0.047 Uiso 1 1 calc R . .
C25D C 0.05376(12) 0.47756(14) 0.19799(10) 0.0325(9) Uani 1 1 d . . .
C26D C 0.14208(16) 0.76260(14) 0.37756(11) 0.0241(10) Uani 0.841(2) 1 d P . 1
C265 C 0.1657(8) 0.7727(7) 0.3796(5) 0.015(4) Uiso 0.159(2) 1 d P . 2
C27D C 0.19980(16) 0.46396(15) 0.44058(11) 0.0222(10) Uani 0.841(2) 1 d P . 1
C275 C 0.1875(7) 0.4599(6) 0.4500(5) 0.005(4) Uiso 0.159(2) 1 d P . 2
O1L O 0.05261(12) 0.36777(12) 0.19602(10) 0.0657(12) Uani 1 1 d DU . .
N13L N 0.0334(3) 0.3434(3) 0.2449(2) 0.069(4) Uani 0.50 1 d PD A 1
C13L C 0.0257(3) 0.3554(3) 0.2173(2) 0.041(2) Uani 0.50 1 d PD A 1
C23L C -0.0205(3) 0.3461(3) 0.2153(2) 0.116(3) Uani 0.50 1 d PD A 1
H23E H -0.0345 0.3353 0.2344 0.174 Uiso 0.50 1 calc PR A 1
H23F H -0.0354 0.3252 0.1998 0.174 Uiso 0.50 1 calc PR A 1
H23G H -0.0206 0.3720 0.2105 0.174 Uiso 0.50 1 calc PR A 1
C33L C -0.0004(3) 0.3190(3) 0.26497(18) 0.112(3) Uani 0.50 1 d PD A 1
H33A H 0.0109 0.3146 0.2835 0.168 Uiso 0.50 1 calc PR A 1
H33B H -0.0195 0.2918 0.2559 0.168 Uiso 0.50 1 calc PR A 1
H33C H -0.0156 0.3339 0.2693 0.168 Uiso 0.50 1 calc PR A 1
C43L C 0.0787(3) 0.3523(3) 0.2456(3) 0.171(6) Uani 0.50 1 d PD A 1
H43A H 0.0848 0.3451 0.2652 0.256 Uiso 0.50 1 calc PR A 1
H43B H 0.0979 0.3821 0.2416 0.256 Uiso 0.50 1 calc PR A 1
H43C H 0.0825 0.3354 0.2304 0.256 Uiso 0.50 1 calc PR A 1
N14L N 0.0098(5) 0.3456(5) 0.2373(4) 0.127(7) Uani 0.50 1 d PDU A 2
C14L C 0.0469(6) 0.3562(9) 0.2229(4) 0.161(9) Uani 0.50 1 d PDU A 2
C24L C 0.0787(3) 0.3523(3) 0.2456(3) 0.171(6) Uani 0.50 1 d PD A 2
H24E H 0.0650 0.3422 0.2649 0.256 Uiso 0.50 1 calc PR A 2
H24F H 0.1039 0.3798 0.2481 0.256 Uiso 0.50 1 calc PR A 2
H24G H 0.0866 0.3324 0.2376 0.256 Uiso 0.50 1 calc PR A 2
C34L C -0.0004(3) 0.3190(3) 0.26497(18) 0.112(3) Uani 0.50 1 d PD A 2
H34A H -0.0263 0.3154 0.2738 0.168 Uiso 0.50 1 calc PR A 2
H34B H 0.0226 0.3329 0.2793 0.168 Uiso 0.50 1 calc PR A 2
H34C H -0.0040 0.2915 0.2598 0.168 Uiso 0.50 1 calc PR A 2
C44L C -0.0205(3) 0.3461(3) 0.2153(2) 0.116(3) Uani 0.50 1 d PD A 2
H44A H -0.0465 0.3398 0.2256 0.174 Uiso 0.50 1 calc PR A 2
H44B H -0.0266 0.3250 0.2000 0.174 Uiso 0.50 1 calc PR A 2
H44C H -0.0081 0.3739 0.2061 0.174 Uiso 0.50 1 calc PR A 2
O2L O 0.13101(11) 0.45145(12) 0.19954(8) 0.0519(9) Uani 1 1 d . . .
N2L N 0.19574(16) 0.5067(2) 0.19659(13) 0.0751(16) Uani 1 1 d . . .
C5L C 0.1689(2) 0.4657(3) 0.19627(16) 0.079(2) Uani 1 1 d . A .
C6L C 0.1872(3) 0.4352(3) 0.1924(2) 0.140(5) Uani 1 1 d . . .
H6L1 H 0.2078 0.4407 0.2080 0.210 Uiso 1 1 calc R A .
H6L2 H 0.2007 0.4399 0.1729 0.210 Uiso 1 1 calc R . .
H6L3 H 0.1643 0.4061 0.1937 0.210 Uiso 1 1 calc R . .
C7L C 0.1774(3) 0.5343(2) 0.2005(2) 0.097(3) Uani 1 1 d . A .
H7L1 H 0.1563 0.5280 0.1851 0.145 Uiso 1 1 calc R . .
H7L2 H 0.1996 0.5637 0.1990 0.145 Uiso 1 1 calc R . .
H7L3 H 0.1641 0.5293 0.2201 0.145 Uiso 1 1 calc R . .
C8L C 0.2406(3) 0.5259(4) 0.1938(3) 0.144(4) Uani 1 1 d . A .
H8L1 H 0.2528 0.5262 0.2132 0.216 Uiso 1 1 calc R . .
H8L2 H 0.2522 0.5547 0.1867 0.216 Uiso 1 1 calc R . .
H8L3 H 0.2473 0.5099 0.1797 0.216 Uiso 1 1 calc R . .
O3L O 0.11232(11) 0.39805(12) 0.14343(9) 0.0506(9) Uani 1 1 d . . .
N3L N 0.0966(2) 0.3583(2) 0.10384(18) 0.093(2) Uani 1 1 d . . .
C9L C 0.10302(19) 0.3654(2) 0.13271(18) 0.0686(18) Uani 1 1 d . A .
C10L C 0.0979(3) 0.3275(3) 0.15117(19) 0.096(3) Uani 1 1 d . . .
H10A H 0.1248 0.3281 0.1519 0.143 Uiso 1 1 calc R A .
H10B H 0.0768 0.3014 0.1419 0.143 Uiso 1 1 calc R . .
H10C H 0.0891 0.3293 0.1714 0.143 Uiso 1 1 calc R . .
C11L C 0.0963(3) 0.3923(3) 0.08541(15) 0.090(2) Uani 1 1 d . A .
H11E H 0.0753 0.3987 0.0933 0.135 Uiso 1 1 calc R . .
H11F H 0.0895 0.3829 0.0648 0.135 Uiso 1 1 calc R . .
H11G H 0.1241 0.4176 0.0862 0.135 Uiso 1 1 calc R . .
C12L C 0.0884(3) 0.3200(3) 0.0869(2) 0.134(4) Uani 1 1 d . A .
H12E H 0.1148 0.3201 0.0839 0.200 Uiso 1 1 calc R . .
H12F H 0.0760 0.3198 0.0676 0.200 Uiso 1 1 calc R . .
H12G H 0.0689 0.2949 0.0981 0.200 Uiso 1 1 calc R . .
O1W O 0.6667 0.3333 0.3333 0.098(5) Uani 1 6 d SU . .
O2W O 0.3333 0.6667 0.0651(12) 0.49(2) Uani 1 3 d SU . .
O3W O -0.3333 0.3333 0.270(2) 0.58(5) Uani 0.50 3 d SPU . .
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'
O O 0.0106 0.0060 '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'
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
O62C Co1 O62C 179.995(4) 15_445 9_664
O62C Co1 O4D 65.3(4) 15_445 7_544
O62C Co1 O4D 114.7(4) 9_664 7_544
O62C Co1 O4D 114.7(4) 15_445 13_565
O62C Co1 O4D 65.3(4) 9_664 13_565
O4D Co1 O4D 179.995(1) 7_544 13_565
O62C Co1 O6C 134.6(4) 15_445 9_664
O62C Co1 O6C 45.4(4) 9_664 9_664
O4D Co1 O6C 94.26(12) 7_544 9_664
O4D Co1 O6C 85.75(12) 13_565 9_664
O62C Co1 O6C 45.4(4) 15_445 15_445
O62C Co1 O6C 134.6(4) 9_664 15_445
O4D Co1 O6C 85.75(12) 7_544 15_445
O4D Co1 O6C 94.25(12) 13_565 15_445
O6C Co1 O6C 179.99(11) 9_664 15_445
O62C Co1 O42D 87.0(6) 15_445 7_544
O62C Co1 O42D 93.0(6) 9_664 7_544
O4D Co1 O42D 45.5(4) 7_544 7_544
O4D Co1 O42D 134.5(4) 13_565 7_544
O6C Co1 O42D 54.0(4) 9_664 7_544
O6C Co1 O42D 126.0(4) 15_445 7_544
O62C Co1 O42D 93.0(6) 15_445 13_565
O62C Co1 O42D 87.0(6) 9_664 13_565
O4D Co1 O42D 134.5(4) 7_544 13_565
O4D Co1 O42D 45.5(4) 13_565 13_565
O6C Co1 O42D 126.0(4) 9_664 13_565
O6C Co1 O42D 54.0(4) 15_445 13_565
O42D Co1 O42D 179.999(3) 7_544 13_565
O62C Co1 O6A 125.3(4) 15_445 .
O62C Co1 O6A 54.7(4) 9_664 .
O4D Co1 O6A 91.75(12) 7_544 .
O4D Co1 O6A 88.25(12) 13_565 .
O6C Co1 O6A 93.64(12) 9_664 .
O6C Co1 O6A 86.35(12) 15_445 .
O42D Co1 O6A 112.1(4) 7_544 .
O42D Co1 O6A 67.9(4) 13_565 .
O62C Co1 O6A 54.7(4) 15_445 10_665
O62C Co1 O6A 125.3(4) 9_664 10_665
O4D Co1 O6A 88.25(12) 7_544 10_665
O4D Co1 O6A 91.76(12) 13_565 10_665
O6C Co1 O6A 86.35(12) 9_664 10_665
O6C Co1 O6A 93.65(12) 15_445 10_665
O42D Co1 O6A 67.9(4) 7_544 10_665
O42D Co1 O6A 112.1(4) 13_565 10_665
O6A Co1 O6A 179.994(1) . 10_665
O62C Co1 O62A 91.6(6) 15_445 10_665
O62C Co1 O62A 88.5(6) 9_664 10_665
O4D Co1 O62A 124.1(4) 7_544 10_665
O4D Co1 O62A 55.9(4) 13_565 10_665
O6C Co1 O62A 66.0(4) 9_664 10_665
O6C Co1 O62A 114.0(4) 15_445 10_665
O42D Co1 O62A 85.8(5) 7_544 10_665
O42D Co1 O62A 94.2(5) 13_565 10_665
O6A Co1 O62A 138.4(4) . 10_665
O6A Co1 O62A 41.6(4) 10_665 10_665
O62C Co1 O62A 88.4(6) 15_445 .
O62C Co1 O62A 91.5(6) 9_664 .
O4D Co1 O62A 55.9(4) 7_544 .
O4D Co1 O62A 124.1(4) 13_565 .
O6C Co1 O62A 114.0(4) 9_664 .
O6C Co1 O62A 66.0(4) 15_445 .
O42D Co1 O62A 94.2(5) 7_544 .
O42D Co1 O62A 85.8(5) 13_565 .
O6A Co1 O62A 41.6(4) . .
O6A Co1 O62A 138.4(4) 10_665 .
O62A Co1 O62A 180.0(6) 10_665 .
O5C Co2 O3D 121.08(12) 9_664 7_544
O5C Co2 O5A 117.44(12) 9_664 .
O3D Co2 O5A 110.40(12) 7_544 .
O5C Co2 O1M 102.24(10) 9_664 .
O3D Co2 O1M 98.65(10) 7_544 .
O5A Co2 O1M 102.66(10) . .
O6D Co3 O1C 117.56(12) 8_654 .
O6D Co3 O2B 119.48(12) 8_654 .
O1C Co3 O2B 112.62(12) . .
O6D Co3 O1M 100.94(10) 8_654 3_665
O1C Co3 O1M 98.08(10) . 3_665
O2B Co3 O1M 103.33(10) . 3_665
O22A Co4 O52D 88.1(5) 10_665 8_654
O22A Co4 O2C 133.9(4) 10_665 .
O52D Co4 O2C 52.0(4) 8_654 .
O22A Co4 O12B 90.3(6) 10_665 .
O52D Co4 O12B 96.0(6) 8_654 .
O2C Co4 O12B 113.1(5) . .
O22A Co4 O2A 44.7(4) 10_665 10_665
O52D Co4 O2A 126.1(4) 8_654 10_665
O2C Co4 O2A 178.10(13) . 10_665
O12B Co4 O2A 66.4(5) . 10_665
O22A Co4 O4C 113.0(4) 10_665 18_545
O52D Co4 O4C 136.2(4) 8_654 18_545
O2C Co4 O4C 89.26(13) . 18_545
O12B Co4 O4C 120.6(5) . 18_545
O2A Co4 O4C 92.56(12) 10_665 18_545
O22A Co4 O1B 126.0(4) 10_665 .
O52D Co4 O1B 112.7(4) 8_654 .
O2C Co4 O1B 93.79(12) . .
O12B Co4 O1B 40.6(5) . .
O2A Co4 O1B 86.91(12) 10_665 .
O4C Co4 O1B 86.26(13) 18_545 .
O22A Co4 O5D 67.7(4) 10_665 8_654
O52D Co4 O5D 42.7(4) 8_654 8_654
O2C Co4 O5D 89.65(13) . 8_654
O12B Co4 O5D 60.1(5) . 8_654
O2A Co4 O5D 88.54(12) 10_665 8_654
O4C Co4 O5D 178.89(13) 18_545 8_654
O1B Co4 O5D 94.01(13) . 8_654
O22A Co4 O32B 94.7(6) 10_665 15_545
O52D Co4 O32B 86.9(6) 8_654 15_545
O2C Co4 O32B 64.9(4) . 15_545
O12B Co4 O32B 174.3(6) . 15_545
O2A Co4 O32B 115.8(4) 10_665 15_545
O4C Co4 O32B 54.8(4) 18_545 15_545
O1B Co4 O32B 133.7(4) . 15_545
O5D Co4 O32B 124.4(4) 8_654 15_545
O22A Co4 O3B 54.3(4) 10_665 15_545
O52D Co4 O3B 67.8(4) 8_654 15_545
O2C Co4 O3B 86.18(12) . 15_545
O12B Co4 O3B 139.9(5) . 15_545
O2A Co4 O3B 93.13(12) 10_665 15_545
O4C Co4 O3B 93.12(13) 18_545 15_545
O1B Co4 O3B 179.38(14) . 15_545
O5D Co4 O3B 86.61(13) 8_654 15_545
O32B Co4 O3B 45.8(4) 15_545 15_545
O22A Co4 O22C 176.7(5) 10_665 .
O52D Co4 O22C 95.2(5) 8_654 .
O2C Co4 O22C 49.3(3) . .
O12B Co4 O22C 88.6(6) . .
O2A Co4 O22C 132.1(3) 10_665 .
O4C Co4 O22C 65.0(3) 18_545 .
O1B Co4 O22C 51.9(3) . .
O5D Co4 O22C 114.3(3) 8_654 .
O32B Co4 O22C 86.2(5) 15_545 .
O3B Co4 O22C 127.8(3) 15_545 .
O22A Co4 O42C 92.4(5) 10_665 18_545
O52D Co4 O42C 177.5(5) 8_654 18_545
O2C Co4 O42C 126.5(3) . 18_545
O12B Co4 O42C 86.5(6) . 18_545
O2A Co4 O42C 55.4(3) 10_665 18_545
O4C Co4 O42C 41.5(3) 18_545 18_545
O1B Co4 O42C 69.0(3) . 18_545
O5D Co4 O42C 139.6(3) 8_654 18_545
O32B Co4 O42C 90.7(5) 15_545 18_545
O3B Co4 O42C 110.6(3) 15_545 18_545
O22C Co4 O42C 84.4(4) . 18_545
O1A Co5 O4B 120.10(13) 5_665 .
O1A Co5 O3C 119.29(12) 5_665 7_554
O4B Co5 O3C 109.22(12) . 7_554
O1A Co5 O2M 101.14(13) 5_665 .
O4B Co5 O2M 97.87(8) . .
O3C Co5 O2M 105.01(12) 7_554 .
O6B Co6 O3A 115.64(12) . 2_665
O6B Co6 O2D 123.84(13) . 2_665
O3A Co6 O2D 109.79(12) 2_665 2_665
O6B Co6 O1M 102.73(10) . .
O3A Co6 O1M 100.10(10) 2_665 .
O2D Co6 O1M 99.93(12) 2_665 .
O1D Co7 O3L 176.44(14) . .
O1D Co7 O5B 91.81(12) . 3_565
O3L Co7 O5B 84.70(13) . 3_565
O1D Co7 O4A 92.33(13) . .
O3L Co7 O4A 87.39(14) . .
O5B Co7 O4A 96.16(12) 3_565 .
O1D Co7 O1L 86.01(15) . .
O3L Co7 O1L 94.61(16) . .
O5B Co7 O1L 89.51(16) 3_565 .
O4A Co7 O1L 174.15(17) . .
O1D Co7 O2L 89.13(14) . .
O3L Co7 O2L 94.36(15) . .
O5B Co7 O2L 178.74(14) 3_565 .
O4A Co7 O2L 82.95(13) . .
O1L Co7 O2L 91.40(17) . .
Co6 O1M Co2 111.72(10) . .
Co6 O1M Co3 112.26(11) . 2_655
Co2 O1M Co3 110.15(10) . 2_655
Co5 O2M Co5 110.70(10) 2_765 .
Co5 O2M Co5 110.71(10) 2_765 3_675
Co5 O2M Co5 110.70(10) . 3_675
C25A O1A C252 31.1(8) . .
C25A O1A Co5 119.1(3) . 9_564
C252 O1A Co5 112.3(8) . 9_564
C25A O2A Co4 133.4(3) . 10_665
C252 O22A Co4 136.5(14) . 10_665
C26A O3A Co6 120.9(3) . 3_565
C26A O4A Co7 132.8(3) . .
C27A O5A C272 29.9(10) . .
C27A O5A Co2 115.5(3) . .
C272 O5A Co2 119.6(10) . .
C27A O6A Co1 130.9(3) . .
C272 O62A Co1 140.3(16) . .
C6A C1A C2A 119.2(4) . .
C6A C1A C7A 120.6(4) . .
C2A C1A C7A 119.9(3) . .
C3A C2A C1A 121.6(3) . .
C4A C3A C2A 118.0(4) . .
C4A C3A C13A 120.4(4) . .
C2A C3A C13A 121.5(3) . .
C3A C4A C5A 122.0(4) . .
C6A C5A C4A 118.0(3) . .
C6A C5A C19A 120.1(4) . .
C4A C5A C19A 121.7(4) . .
C1A C6A C5A 121.3(4) . .
C12A C7A C8A 116.2(4) . .
C12A C7A C1A 121.6(4) . .
C8A C7A C1A 121.5(3) . .
C9A C8A C7A 122.7(4) . .
C8A C9A C10A 119.8(4) . .
C11A C10A C9A 118.9(4) . .
C11A C10A C25A 120.7(3) . .
C9A C10A C25A 120.2(4) . .
C11A C10A C252 117.0(7) . .
C9A C10A C252 119.6(7) . .
C25A C10A C252 25.5(7) . .
C12A C11A C10A 120.5(4) . .
C11A C12A C7A 121.9(4) . .
C14A C13A C18A 117.0(4) . .
C14A C13A C3A 121.1(4) . .
C18A C13A C3A 121.9(4) . .
C13A C14A C15A 121.9(5) . .
C16A C15A C14A 122.0(5) . .
C15A C16A C17A 117.3(4) . .
C15A C16A C26A 123.1(4) . .
C17A C16A C26A 119.5(4) . .
C16A C17A C18A 122.1(5) . .
C13A C18A C17A 119.5(4) . .
C20A C19A C24A 116.9(4) . .
C20A C19A C5A 121.4(4) . .
C24A C19A C5A 121.5(4) . .
C19A C20A C21A 121.4(5) . .
C22A C21A C20A 120.8(5) . .
C21A C22A C23A 116.8(4) . .
C21A C22A C27A 122.1(4) . .
C23A C22A C27A 121.1(4) . .
C21A C22A C272 111.1(9) . .
C23A C22A C272 127.4(9) . .
C27A C22A C272 23.7(8) . .
C22A C23A C24A 122.2(5) . .
C19A C24A C23A 121.2(5) . .
O2A C25A O1A 123.3(4) . .
O2A C25A C10A 119.8(4) . .
O1A C25A C10A 116.9(4) . .
O22A C252 O1A 129.5(17) . .
O22A C252 C10A 125.4(15) . .
O1A C252 C10A 104.4(12) . .
O4A C26A O3A 124.0(3) . .
O4A C26A C16A 118.5(3) . .
O3A C26A C16A 117.4(3) . .
O5A C27A O6A 124.3(4) . .
O5A C27A C22A 117.5(4) . .
O6A C27A C22A 118.0(4) . .
O62A C272 O5A 124(2) . .
O62A C272 C22A 122.6(19) . .
O5A C272 C22A 111.4(16) . .
C25B O1B Co4 135.7(3) . .
C253 O12B Co4 145.4(19) . .
C253 O2B C25B 38(2) . .
C253 O2B Co3 122.9(17) . .
C25B O2B Co3 117.7(3) . .
C26B O3B Co4 133.7(3) . 14_565
C263 O32B Co4 128.4(14) . 14_565
C26B O4B C263 28.4(9) . .
C26B O4B Co5 118.4(3) . .
C263 O4B Co5 120.2(8) . .
C27B O5B Co7 135.3(3) . 2_665
C27B O6B Co6 117.4(2) . .
C2B C1B C6B 117.8(3) . .
C2B C1B C7B 120.1(3) . .
C6B C1B C7B 122.1(3) . .
C3B C2B C1B 121.4(4) . .
C2B C3B C4B 119.1(3) . .
C2B C3B C13B 120.2(3) . .
C4B C3B C13B 120.4(3) . .
C3B C4B C5B 122.0(3) . .
C4B C5B C6B 117.3(3) . .
C4B C5B C19B 121.7(3) . .
C6B C5B C19B 120.8(4) . .
C1B C6B C5B 122.2(3) . .
C12B C7B C8B 117.3(3) . .
C12B C7B C1B 121.5(3) . .
C8B C7B C1B 121.2(4) . .
C7B C8B C9B 121.5(4) . .
C10B C9B C8B 119.6(4) . .
C11B C10B C9B 119.4(4) . .
C11B C10B C25B 120.9(3) . .
C9B C10B C25B 119.7(3) . .
C11B C10B C253 108.1(14) . .
C9B C10B C253 125.1(14) . .
C25B C10B C253 30.0(15) . .
C10B C11B C12B 120.3(3) . .
C7B C12B C11B 121.8(3) . .
C14B C13B C18B 116.3(4) . .
C14B C13B C3B 120.9(4) . .
C18B C13B C3B 122.5(4) . .
C15B C14B C13B 122.3(4) . .
C14B C15B C16B 119.3(4) . .
C17B C16B C15B 118.6(4) . .
C17B C16B C26B 122.9(4) . .
C15B C16B C26B 118.1(4) . .
C17B C16B C263 118.9(8) . .
C15B C16B C263 119.4(8) . .
C26B C16B C263 24.2(7) . .
C18B C17B C16B 121.5(4) . .
C17B C18B C13B 121.9(4) . .
C20B C19B C24B 118.1(4) . .
C20B C19B C5B 121.0(4) . .
C24B C19B C5B 120.8(3) . .
C21B C20B C19B 122.5(4) . .
C20B C21B C22B 119.2(4) . .
C23B C22B C21B 119.1(4) . .
C23B C22B C27B 122.4(4) . .
C21B C22B C27B 118.4(3) . .
C22B C23B C24B 120.8(4) . .
C19B C24B C23B 120.0(4) . .
O2B C25B O1B 124.3(4) . .
O2B C25B C10B 117.6(4) . .
O1B C25B C10B 118.0(4) . .
O2B C253 O12B 117(3) . .
O2B C253 C10B 118(3) . .
O12B C253 C10B 107(2) . .
O3B C26B O4B 123.2(4) . .
O3B C26B C16B 121.8(4) . .
O4B C26B C16B 114.8(4) . .
O32B C263 O4B 122.9(16) . .
O32B C263 C16B 125.0(16) . .
O4B C263 C16B 111.9(13) . .
O5B C27B O6B 125.7(4) . .
O5B C27B C22B 118.9(3) . .
O6B C27B C22B 115.4(3) . .
C254 O1C C25C 35.6(11) . .
C254 O1C Co3 122.0(10) . .
C25C O1C Co3 117.2(3) . .
C25C O2C Co4 134.5(3) . .
C254 O22C Co4 127.3(13) . .
C26C O3C Co5 118.6(3) . 4_445
C26C O4C Co4 135.8(3) . 17
C26C O42C Co4 115.1(6) . 17
C274 O5C C27C 28.7(11) . .
C274 O5C Co2 122.9(11) . 5_655
C27C O5C Co2 114.6(3) . 5_655
C27C O6C Co1 129.1(3) . 5_655
C274 O62C Co1 135.9(14) . 5_655
C6C C1C C2C 118.8(4) . .
C6C C1C C7C 121.5(4) . .
C2C C1C C7C 119.6(4) . .
C1C C2C C3C 121.5(4) . .
C4C C3C C2C 117.1(4) . .
C4C C3C C13C 121.0(4) . .
C2C C3C C13C 121.7(4) . .
C3C C4C C5C 122.8(4) . .
C6C C5C C4C 116.7(4) . .
C6C C5C C19C 122.5(4) . .
C4C C5C C19C 120.6(4) . .
C1C C6C C5C 123.0(4) . .
C8C C7C C12C 118.3(5) . .
C8C C7C C1C 120.5(4) . .
C12C C7C C1C 120.8(5) . .
C7C C8C C9C 120.8(5) . .
C10C C9C C8C 122.1(4) . .
C9C C10C C11C 118.1(4) . .
C9C C10C C25C 122.6(4) . .
C11C C10C C25C 118.0(4) . .
C9C C10C C254 109.2(8) . .
C11C C10C C254 130.7(8) . .
C25C C10C C254 27.9(8) . .
C10C C11C C12C 121.2(5) . .
C11C C12C C7C 118.5(5) . .
C18C C13C C14C 117.2(4) . .
C18C C13C C3C 122.2(4) . .
C14C C13C C3C 120.6(4) . .
C15C C14C C13C 120.0(4) . .
C16C C15C C14C 121.9(4) . .
C17C C16C C15C 118.2(4) . .
C17C C16C C26C 120.6(4) . .
C15C C16C C26C 121.1(3) . .
C16C C17C C18C 119.6(5) . .
C13C C18C C17C 122.3(5) . .
C24C C19C C20C 116.0(4) . .
C24C C19C C5C 121.0(4) . .
C20C C19C C5C 122.9(4) . .
C21C C20C C19C 122.2(4) . .
C20C C21C C22C 121.3(4) . .
C21C C22C C23C 119.1(4) . .
C21C C22C C27C 121.2(4) . .
C23C C22C C27C 119.2(4) . .
C21C C22C C274 106.6(9) . .
C23C C22C C274 133.3(9) . .
C27C C22C C274 22.6(7) . .
C22C C23C C24C 118.2(4) . .
C19C C24C C23C 122.7(4) . .
O2C C25C O1C 124.3(4) . .
O2C C25C C10C 118.4(4) . .
O1C C25C C10C 117.2(4) . .
O1C C254 O22C 123.1(18) . .
O1C C254 C10C 114.8(15) . .
O22C C254 C10C 120.1(15) . .
O3C C26C O4C 124.6(4) . .
O3C C26C C16C 117.7(4) . .
O4C C26C C16C 117.0(4) . .
O3C C26C O42C 103.5(5) . .
O4C C26C O42C 64.1(5) . .
C16C C26C O42C 110.2(5) . .
O6C C27C O5C 126.1(4) . .
O6C C27C C22C 118.4(4) . .
O5C C27C C22C 115.5(4) . .
O5C C274 O62C 121.2(18) . .
O5C C274 C22C 123.3(16) . .
O62C C274 C22C 115.0(16) . .
C25D O1D Co7 132.4(3) . .
C25D O2D Co6 110.7(3) . 3_565
C265 O3D C26D 36.1(12) . .
C265 O3D Co2 117.6(11) . 4_455
C26D O3D Co2 118.6(3) . 4_455
C26D O4D Co1 133.9(3) . 4_455
C265 O42D Co1 133.7(15) . 4_455
C27D O5D Co4 137.3(3) . 6_565
C275 O52D Co4 131.9(13) . 6_565
C275 O6D C27D 26.7(10) . .
C275 O6D Co3 115.1(10) . 6_565
C27D O6D Co3 119.7(3) . 6_565
C6D C1D C2D 117.7(4) . .
C6D C1D C7D 122.6(4) . .
C2D C1D C7D 119.5(4) . .
C3D C2D C1D 121.6(4) . .
C4D C3D C2D 118.8(4) . .
C4D C3D C13D 120.6(4) . .
C2D C3D C13D 120.5(4) . .
C3D C4D C5D 120.9(4) . .
C6D C5D C4D 118.8(4) . .
C6D C5D C19D 120.7(3) . .
C4D C5D C19D 120.5(4) . .
C5D C6D C1D 122.2(4) . .
C12D C7D C8D 116.4(4) . .
C12D C7D C1D 122.7(4) . .
C8D C7D C1D 120.9(4) . .
C9D C8D C7D 121.2(4) . .
C10D C9D C8D 121.1(4) . .
C9D C10D C11D 118.4(4) . .
C9D C10D C25D 120.0(4) . .
C11D C10D C25D 121.5(4) . .
C10D C11D C12D 120.8(5) . .
C11D C12D C7D 121.7(5) . .
C18D C13D C14D 116.9(4) . .
C18D C13D C3D 123.5(4) . .
C14D C13D C3D 119.4(4) . .
C13D C14D C15D 121.0(5) . .
C16D C15D C14D 119.9(5) . .
C15D C16D C17D 119.1(4) . .
C15D C16D C26D 118.5(4) . .
C17D C16D C26D 122.2(4) . .
C15D C16D C265 124.8(9) . .
C17D C16D C265 111.8(8) . .
C26D C16D C265 25.8(7) . .
C16D C17D C18D 119.7(4) . .
C13D C18D C17D 122.7(4) . .
C20D C19D C24D 116.5(4) . .
C20D C19D C5D 122.7(3) . .
C24D C19D C5D 120.4(3) . .
C19D C20D C21D 122.7(4) . .
C20D C21D C22D 120.0(4) . .
C23D C22D C21D 118.0(4) . .
C23D C22D C27D 121.7(4) . .
C21D C22D C27D 120.2(4) . .
C23D C22D C275 121.0(8) . .
C21D C22D C275 117.7(8) . .
C27D C22D C275 21.5(7) . .
C24D C23D C22D 121.6(4) . .
C23D C24D C19D 121.2(4) . .
O1D C25D O2D 122.4(4) . .
O1D C25D C10D 118.7(4) . .
O2D C25D C10D 118.8(4) . .
O4D C26D O3D 124.6(4) . .
O4D C26D C16D 119.2(4) . .
O3D C26D C16D 116.3(4) . .
O3D C265 O42D 130(2) . .
O3D C265 C16D 108.3(16) . .
O42D C265 C16D 119.2(17) . .
O5D C27D O6D 122.8(4) . .
O5D C27D C22D 121.0(4) . .
O6D C27D C22D 116.1(4) . .
O6D C275 O52D 127.3(19) . .
O6D C275 C22D 110.1(16) . .
O52D C275 C22D 122.6(15) . .
C14L O1L C13L 36.9(9) . .
C14L O1L Co7 142.8(14) . .
C13L O1L Co7 135.2(5) . .
C13L N13L C33L 120.7(10) . .
C13L N13L C43L 108.9(8) . .
C33L N13L C43L 129.2(10) . .
O1L C13L N13L 122.2(9) . .
O1L C13L C23L 126.5(8) . .
N13L C13L C23L 110.8(8) . .
O1L C14L N14L 121.0(14) . .
C5L O2L Co7 130.2(4) . .
C5L N2L C8L 125.3(8) . .
C5L N2L C7L 116.3(6) . .
C8L N2L C7L 118.4(7) . .
O2L C5L N2L 121.7(7) . .
O2L C5L C6L 120.4(8) . .
N2L C5L C6L 117.9(7) . .
C9L O3L Co7 134.5(4) . .
C9L N3L C12L 128.2(8) . .
C9L N3L C11L 116.9(6) . .
C12L N3L C11L 114.9(8) . .
O3L C9L N3L 122.4(7) . .
O3L C9L C10L 122.7(7) . .
N3L C9L C10L 114.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O62C 2.053(15) 15_445
Co1 O62C 2.053(15) 9_664
Co1 O4D 2.060(3) 7_544
Co1 O4D 2.060(3) 13_565
Co1 O6C 2.077(3) 9_664
Co1 O6C 2.078(3) 15_445
Co1 O42D 2.097(15) 7_544
Co1 O42D 2.098(14) 13_565
Co1 O6A 2.118(3) .
Co1 O6A 2.118(3) 10_665
Co1 O62A 2.134(14) 10_665
Co1 O62A 2.134(14) .
Co2 O5C 1.950(3) 9_664
Co2 O3D 1.964(3) 7_544
Co2 O5A 1.983(3) .
Co2 O1M 2.050(2) .
Co3 O6D 1.938(3) 8_654
Co3 O1C 1.968(3) .
Co3 O2B 1.968(2) .
Co3 O1M 2.058(2) 3_665
Co4 O22A 2.008(14) 10_665
Co4 O52D 2.038(13) 8_654
Co4 O2C 2.045(3) .
Co4 O12B 2.061(17) .
Co4 O2A 2.066(3) 10_665
Co4 O4C 2.067(3) 18_545
Co4 O1B 2.081(3) .
Co4 O5D 2.093(3) 8_654
Co4 O32B 2.095(15) 15_545
Co4 O3B 2.107(3) 15_545
Co4 O22C 2.149(12) .
Co4 O42C 2.157(12) 18_545
Co5 O1A 1.944(3) 5_665
Co5 O4B 1.956(2) .
Co5 O3C 1.974(3) 7_554
Co5 O2M 2.0343(14) .
Co6 O6B 1.957(3) .
Co6 O3A 1.976(3) 2_665
Co6 O2D 1.994(3) 2_665
Co6 O1M 2.027(2) .
Co7 O1D 2.058(3) .
Co7 O3L 2.063(3) .
Co7 O5B 2.067(3) 3_565
Co7 O4A 2.071(3) .
Co7 O1L 2.071(4) .
Co7 O2L 2.110(3) .
O1M Co3 2.058(2) 2_655
O2M Co5 2.0343(14) 2_765
O2M Co5 2.0344(14) 3_675
O1A C25A 1.267(5) .
O1A C252 1.348(18) .
O1A Co5 1.944(3) 9_564
O2A C25A 1.249(5) .
O2A Co4 2.066(3) 10_665
O22A C252 1.12(2) .
O22A Co4 2.008(14) 10_665
O3A C26A 1.258(4) .
O3A Co6 1.976(3) 3_565
O4A C26A 1.257(5) .
O5A C27A 1.240(5) .
O5A C272 1.25(2) .
O6A C27A 1.257(6) .
O62A C272 1.13(3) .
C1A C6A 1.380(5) .
C1A C2A 1.410(5) .
C1A C7A 1.473(5) .
C2A C3A 1.406(5) .
C3A C4A 1.386(5) .
C3A C13A 1.488(5) .
C4A C5A 1.421(5) .
C5A C6A 1.410(6) .
C5A C19A 1.492(5) .
C7A C12A 1.375(6) .
C7A C8A 1.417(5) .
C8A C9A 1.344(6) .
C9A C10A 1.393(5) .
C10A C11A 1.381(6) .
C10A C25A 1.503(6) .
C10A C252 1.635(19) .
C11A C12A 1.372(6) .
C13A C14A 1.366(6) .
C13A C18A 1.374(7) .
C14A C15A 1.386(7) .
C15A C16A 1.327(7) .
C16A C17A 1.361(6) .
C16A C26A 1.505(5) .
C17A C18A 1.413(7) .
C19A C20A 1.352(6) .
C19A C24A 1.361(6) .
C20A C21A 1.410(7) .
C21A C22A 1.352(6) .
C22A C23A 1.363(7) .
C22A C27A 1.507(5) .
C22A C272 1.59(2) .
C23A C24A 1.374(7) .
O1B C25B 1.268(5) .
O12B C253 1.47(4) .
O2B C253 1.17(4) .
O2B C25B 1.245(5) .
O3B C26B 1.220(6) .
O3B Co4 2.107(3) 14_565
O32B C263 1.23(2) .
O32B Co4 2.095(15) 14_565
O4B C26B 1.292(6) .
O4B C263 1.300(19) .
O5B C27B 1.228(5) .
O5B Co7 2.067(3) 2_665
O6B C27B 1.251(5) .
C1B C2B 1.396(5) .
C1B C6B 1.398(5) .
C1B C7B 1.481(5) .
C2B C3B 1.383(5) .
C3B C4B 1.384(5) .
C3B C13B 1.511(5) .
C4B C5B 1.392(5) .
C5B C6B 1.399(5) .
C5B C19B 1.485(5) .
C7B C12B 1.390(5) .
C7B C8B 1.393(6) .
C8B C9B 1.411(6) .
C9B C10B 1.385(5) .
C10B C11B 1.383(5) .
C10B C25B 1.504(5) .
C10B C253 1.57(4) .
C11B C12B 1.396(5) .
C13B C14B 1.398(6) .
C13B C18B 1.402(6) .
C14B C15B 1.384(6) .
C15B C16B 1.407(6) .
C16B C17B 1.374(6) .
C16B C26B 1.498(6) .
C16B C263 1.536(19) .
C17B C18B 1.364(5) .
C19B C20B 1.384(5) .
C19B C24B 1.400(6) .
C20B C21B 1.380(6) .
C21B C22B 1.421(6) .
C22B C23B 1.369(6) .
C22B C27B 1.526(5) .
C23B C24B 1.416(6) .
O1C C254 1.19(2) .
O1C C25C 1.261(5) .
O2C C25C 1.248(5) .
O22C C254 1.32(2) .
O3C C26C 1.232(5) .
O3C Co5 1.974(3) 4_445
O4C C26C 1.284(5) .
O4C Co4 2.068(3) 17
O42C C26C 1.517(13) .
O42C Co4 2.158(12) 17
O5C C274 1.07(2) .
O5C C27C 1.264(5) .
O5C Co2 1.949(3) 5_655
O6C C27C 1.258(5) .
O6C Co1 2.077(3) 5_655
O62C C274 1.34(3) .
O62C Co1 2.053(15) 5_655
C1C C6C 1.373(6) .
C1C C2C 1.388(6) .
C1C C7C 1.495(6) .
C2C C3C 1.401(6) .
C3C C4C 1.397(6) .
C3C C13C 1.497(6) .
C4C C5C 1.404(5) .
C5C C6C 1.382(6) .
C5C C19C 1.477(5) .
C7C C8C 1.369(7) .
C7C C12C 1.437(7) .
C8C C9C 1.391(7) .
C9C C10C 1.357(6) .
C10C C11C 1.391(7) .
C10C C25C 1.496(6) .
C10C C254 1.60(2) .
C11C C12C 1.404(8) .
C13C C18C 1.349(7) .
C13C C14C 1.385(6) .
C14C C15C 1.378(6) .
C15C C16C 1.373(6) .
C16C C17C 1.347(6) .
C16C C26C 1.499(5) .
C17C C18C 1.400(7) .
C19C C24C 1.373(6) .
C19C C20C 1.396(7) .
C20C C21C 1.360(6) .
C21C C22C 1.361(6) .
C22C C23C 1.394(6) .
C22C C27C 1.505(6) .
C22C C274 1.58(2) .
C23C C24C 1.410(6) .
O1D C25D 1.254(5) .
O2D C25D 1.267(5) .
O2D Co6 1.994(3) 3_565
O3D C265 1.14(2) .
O3D C26D 1.284(6) .
O3D Co2 1.964(3) 4_455
O4D C26D 1.220(5) .
O4D Co1 2.060(3) 4_455
O42D C265 1.19(3) .
O42D Co1 2.098(15) 4_455
O5D C27D 1.239(6) .
O5D Co4 2.093(3) 6_565
O52D C275 1.26(3) .
O52D Co4 2.037(13) 6_565
O6D C275 1.25(2) .
O6D C27D 1.266(5) .
O6D Co3 1.938(3) 6_565
C1D C6D 1.407(5) .
C1D C2D 1.409(5) .
C1D C7D 1.498(6) .
C2D C3D 1.404(6) .
C3D C4D 1.384(6) .
C3D C13D 1.490(5) .
C4D C5D 1.426(5) .
C5D C6D 1.372(6) .
C5D C19D 1.477(5) .
C7D C12D 1.387(7) .
C7D C8D 1.397(6) .
C8D C9D 1.376(7) .
C9D C10D 1.366(6) .
C10D C11D 1.368(7) .
C10D C25D 1.487(6) .
C11D C12D 1.378(7) .
C13D C18D 1.358(6) .
C13D C14D 1.368(7) .
C14D C15D 1.422(7) .
C15D C16D 1.341(7) .
C16D C17D 1.375(6) .
C16D C26D 1.491(5) .
C16D C265 1.74(2) .
C17D C18D 1.388(5) .
C19D C20D 1.376(5) .
C19D C24D 1.397(5) .
C20D C21D 1.380(6) .
C21D C22D 1.389(5) .
C22D C23D 1.376(5) .
C22D C27D 1.482(6) .
C22D C275 1.59(2) .
C23D C24D 1.373(6) .
O1L C14L 1.268(14) .
O1L C13L 1.288(10) .
N13L C13L 1.392(12) .
N13L C33L 1.434(11) .
N13L C43L 1.531(12) .
C13L C23L 1.560(12) .
N14L C14L 1.379(16) .
O2L C5L 1.229(8) .
N2L C5L 1.327(9) .
N2L C8L 1.441(10) .
N2L C7L 1.486(9) .
C5L C6L 1.581(10) .
O3L C9L 1.177(7) .
N3L C9L 1.324(10) .
N3L C12L 1.497(9) .
N3L C11L 1.507(9) .
C9L C10L 1.551(10) .
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 0.000 0.000 2430 480 ' '
2 0.667 0.333 0.333 2437 480 ' '
3 0.000 0.000 0.330 23 5 ' '
4 1.000 0.000 0.500 365 62 ' '
5 0.333 -0.333 0.667 2437 480 ' '
6 0.000 0.000 0.670 23 4 ' '
7 0.925 0.076 0.201 10 1 ' '
8 0.151 0.075 0.201 10 1 ' '
9 0.900 0.083 0.719 7 1 ' '
10 0.183 0.100 0.719 7 1 ' '
11 0.076 0.151 0.799 10 2 ' '
12 0.583 0.150 0.053 7 1 ' '
13 0.591 0.182 0.534 10 1 ' '
14 0.083 0.183 0.281 7 1 ' '
15 0.667 0.333 0.833 364 62 ' '
16 0.483 0.233 0.614 7 1 ' '
17 0.742 0.257 0.133 10 2 ' '
18 0.767 0.250 0.614 7 1 ' '
19 0.516 0.258 0.133 10 3 ' '
20 0.667 0.333 1.003 22 4 ' '
21 0.667 0.333 0.663 22 5 ' '
22 0.592 0.409 0.534 10 1 ' '
23 0.818 0.408 0.534 10 1 ' '
24 0.567 0.417 0.053 7 1 ' '
25 0.850 0.433 0.053 7 1 ' '
26 0.743 0.484 0.133 10 2 ' '
27 0.250 0.483 0.386 7 1 ' '
28 0.257 0.516 0.867 10 1 ' '
29 0.750 0.517 0.614 7 0 ' '
30 0.333 0.667 0.167 363 62 ' '
31 0.150 0.567 0.947 7 1 ' '
32 0.408 0.591 0.466 10 2 ' '
33 0.433 0.583 0.947 7 1 ' '
34 0.182 0.592 0.466 10 3 ' '
35 0.333 0.667 0.337 22 4 ' '
36 0.333 0.667 -0.003 22 5 ' '
37 0.258 0.743 0.867 10 1 ' '
38 0.484 0.742 0.867 10 1 ' '
39 0.233 0.750 0.386 7 1 ' '
40 0.517 0.767 0.386 7 1 ' '
41 0.409 0.818 0.466 10 2 ' '
42 0.917 0.817 0.719 7 1 ' '
43 0.924 0.849 0.201 10 1 ' '
44 0.417 0.850 0.947 7 1 ' '
45 0.817 0.900 0.281 7 1 ' '
46 0.100 0.917 0.281 7 1 ' '
47 0.075 0.924 0.799 10 2 ' '
48 0.849 0.925 0.799 10 3 ' '
