#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210445.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_7210445
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 1D, 2D and 3D coordination polymers of
 5,5′-methylenebis(oxy)dinicotinic acid with Co(ii), Mn(ii), Cu(ii)
 and Cd(ii) ions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7257
_journal_paper_doi               10.1039/c3ce41169a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C52 H38 Co4 N8 O27, C2 H3 N'
_chemical_formula_sum            'C54 H41 Co4 N9 O27'
_chemical_formula_weight         1483.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7873(2)
_cell_length_b                   26.9072(5)
_cell_length_c                   22.3486(3)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.51
_cell_volume                     6363.87(19)
_computing_cell_refinement       'Saint, Bruler-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43543
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, Bruker-AXS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0296
_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)+(0.0360P)²+3.1150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                9351
_reflns_number_total             11255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41169a.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7210445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.16723(3) 0.655537(10) 0.158861(13) 0.01361(8) Uani 1 1 d .
Co2 Co -0.08772(3) 0.609839(10) 0.046993(12) 0.01138(7) Uani 1 1 d .
Co3 Co 0.41049(3) 0.852116(10) 0.055269(13) 0.01207(7) Uani 1 1 d .
Co4 Co 0.65412(3) 0.898392(10) 0.176557(13) 0.01261(8) Uani 1 1 d .
O1 O 0.15892(13) 0.68088(5) 0.07125(6) 0.0146(3) Uani 1 1 d .
O2 O -0.03450(13) 0.67822(5) 0.01225(6) 0.0152(3) Uani 1 1 d .
O3 O -0.02610(14) 0.63856(6) 0.13547(6) 0.0139(3) Uani 1 1 d D
H5 H -0.048(2) 0.6154(6) 0.1541(9) 0.021 Uiso 1 1 d D
H4 H -0.054(2) 0.6641(5) 0.1469(10) 0.021 Uiso 1 1 d D
O4 O -0.15444(14) 0.54726(5) 0.08807(6) 0.0160(3) Uani 1 1 d .
O5 O -0.08046(15) 0.55987(5) 0.18805(7) 0.0207(4) Uani 1 1 d .
O6 O -0.59674(14) 0.60077(5) -0.00331(7) 0.0200(4) Uani 1 1 d .
O7 O -0.74370(15) 0.63729(6) -0.08068(7) 0.0207(4) Uani 1 1 d .
O8 O 0.30200(15) 0.88560(5) 0.30220(7) 0.0196(4) Uani 1 1 d .
O9 O 0.08336(13) 0.57248(5) 0.05504(6) 0.0137(3) Uani 1 1 d .
O10 O 0.20578(14) 0.57852(5) 0.14835(6) 0.0164(3) Uani 1 1 d .
O11 O 0.47384(13) 0.78607(5) 0.02752(7) 0.0175(3) Uani 1 1 d .
O12 O 0.68443(13) 0.79363(5) 0.04904(7) 0.0207(4) Uani 1 1 d .
O13 O 0.41611(14) 0.82342(5) 0.14306(7) 0.0170(3) Uani 1 1 d .
O14 O 0.61035(13) 0.82530(5) 0.20053(6) 0.0152(3) Uani 1 1 d .
O15 O 0.60387(14) 0.87747(5) 0.08345(7) 0.0134(3) Uani 1 1 d D
H17 H 0.621(2) 0.9045(5) 0.0707(10) 0.020 Uiso 1 1 d D
H18 H 0.643(2) 0.8549(6) 0.0725(10) 0.020 Uiso 1 1 d D
O16 O 0.48107(13) 0.93899(5) 0.16572(6) 0.0161(3) Uani 1 1 d .
O17 O 0.34280(14) 0.91671(5) 0.08125(6) 0.0160(3) Uani 1 1 d .
O18 O 0.04342(14) 1.05773(6) 0.03138(7) 0.0235(4) Uani 1 1 d .
O19 O 0.71620(14) 0.97012(5) 0.15512(6) 0.0160(3) Uani 1 1 d .
O20 O 0.64565(15) 0.96648(6) 0.05394(7) 0.0212(4) Uani 1 1 d .
O21 O 0.67233(15) 0.63098(6) 0.22728(7) 0.0225(4) Uani 1 1 d .
O22 O 0.30434(15) 0.83730(6) -0.18674(7) 0.0216(4) Uani 1 1 d .
O23 O -0.10737(15) 0.86849(6) 0.00815(8) 0.0281(4) Uani 1 1 d .
O24 O 0.16505(18) 0.64538(6) 0.24987(7) 0.0286(4) Uani 1 1 d D
H35 H 0.197(3) 0.6676(7) 0.2727(10) 0.043 Uiso 1 1 d D
H36 H 0.182(3) 0.6194(5) 0.2692(11) 0.043 Uiso 1 1 d D
O25 O 0.11300(13) 0.73160(5) 0.17776(7) 0.0172(3) Uani 1 1 d .
O26 O -0.09741(14) 0.72385(5) 0.16257(7) 0.0184(3) Uani 1 1 d .
O27 O 0.16275(14) 0.92110(5) 0.22088(7) 0.0190(3) Uani 1 1 d .
N1 N 0.3536(4) 0.71032(15) 0.32796(15) 0.1009(14) Uani 1 1 d .
N2 N -0.27321(16) 0.64160(6) 0.03656(8) 0.0149(4) Uani 1 1 d .
N3 N -0.13774(16) 0.57586(6) -0.04137(8) 0.0140(4) Uani 1 1 d .
N4 N 0.21900(16) 0.82425(7) 0.03141(8) 0.0149(4) Uani 1 1 d .
N5 N 0.68168(17) 0.91852(6) 0.27004(8) 0.0154(4) Uani 1 1 d .
N6 N 0.2673(2) 1.06752(8) 0.17561(10) 0.0330(5) Uani 1 1 d .
N7 N 0.84661(16) 0.87194(7) 0.18449(8) 0.0155(4) Uani 1 1 d .
N8 N 0.35913(17) 0.67841(7) 0.17733(8) 0.0170(4) Uani 1 1 d .
N9 N 0.38727(17) 0.88403(6) -0.03427(8) 0.0149(4) Uani 1 1 d .
C1 C 0.5350(5) 0.7746(2) 0.35660(19) 0.124(2) Uani 1 1 d .
H2 H 0.5269 0.7998 0.3244 0.186 Uiso 1 1 calc R
H1 H 0.6169 0.7578 0.3605 0.186 Uiso 1 1 calc R
H3 H 0.5293 0.7906 0.3954 0.186 Uiso 1 1 calc R
C2 C 0.4346(5) 0.73845(17) 0.34114(17) 0.0884(16) Uani 1 1 d .
C3 C 0.0646(2) 0.70050(8) 0.03697(9) 0.0139(5) Uani 1 1 d .
C4 C -0.1324(2) 0.53411(8) 0.14325(10) 0.0151(5) Uani 1 1 d .
C5 C -0.1671(2) 0.48196(8) 0.15674(10) 0.0147(5) Uani 1 1 d .
C6 C -0.2056(2) 0.44881(8) 0.10934(10) 0.0185(5) Uani 1 1 d .
H6 H -0.2171 0.4594 0.0681 0.022 Uiso 1 1 calc R
C7 C 0.7267(2) 0.90005(8) 0.37661(10) 0.0167(5) Uani 1 1 d .
C8 C 0.65670(19) 0.96548(8) 0.28376(10) 0.0154(5) Uani 1 1 d .
H16 H 0.6308 0.9884 0.2514 0.018 Uiso 1 1 calc R
C9 C -0.3778(2) 0.61372(8) 0.02167(10) 0.0164(5) Uani 1 1 d .
H11 H -0.3691 0.5787 0.0197 0.020 Uiso 1 1 calc R
C10 C -0.4978(2) 0.63399(8) 0.00910(10) 0.0157(5) Uani 1 1 d .
C11 C -0.7187(2) 0.62201(8) -0.01892(10) 0.0185(5) Uani 1 1 d .
H8 H -0.7245 0.6510 0.0077 0.022 Uiso 1 1 calc R
H7 H -0.7827 0.5973 -0.0123 0.022 Uiso 1 1 calc R
C12 C -0.5109(2) 0.68487(8) 0.01076(10) 0.0178(5) Uani 1 1 d .
H10 H -0.5919 0.6998 0.0000 0.021 Uiso 1 1 calc R
C13 C -0.4039(2) 0.71377(8) 0.02842(9) 0.0146(5) Uani 1 1 d .
C14 C 0.5852(2) 0.76899(8) 0.03534(10) 0.0157(5) Uani 1 1 d .
C15 C -0.2872(2) 0.69077(8) 0.04107(9) 0.0147(5) Uani 1 1 d .
H9 H -0.2139 0.7107 0.0534 0.018 Uiso 1 1 calc R
C16 C -0.13716(19) 0.52633(8) -0.04629(9) 0.0137(5) Uani 1 1 d .
H12 H -0.1180 0.5071 -0.0100 0.016 Uiso 1 1 calc R
C17 C -0.16320(19) 0.50151(8) -0.10196(10) 0.0138(5) Uani 1 1 d .
C18 C 0.15129(19) 0.55457(8) 0.10235(9) 0.0134(5) Uani 1 1 d .
C19 C -0.19041(19) 0.52951(8) -0.15556(9) 0.0145(5) Uani 1 1 d .
H13 H -0.2122 0.5139 -0.1943 0.017 Uiso 1 1 calc R
C20 C -0.1845(2) 0.58093(8) -0.15023(9) 0.0154(5) Uani 1 1 d .
C21 C -0.1604(2) 0.60258(8) -0.09289(10) 0.0161(5) Uani 1 1 d .
H14 H -0.1600 0.6378 -0.0900 0.019 Uiso 1 1 calc R
C22 C 0.0766(2) 0.75531(8) 0.02680(9) 0.0152(5) Uani 1 1 d .
C23 C 0.1976(2) 0.77574(8) 0.03537(9) 0.0150(5) Uani 1 1 d .
H34 H 0.2682 0.7540 0.0445 0.018 Uiso 1 1 calc R
C24 C 0.51032(19) 0.80335(8) 0.17621(9) 0.0129(5) Uani 1 1 d .
C25 C 0.7153(2) 0.88628(8) 0.31605(10) 0.0170(5) Uani 1 1 d .
H15 H 0.7320 0.8528 0.3068 0.020 Uiso 1 1 calc R
C26 C 0.3860(2) 0.94575(8) 0.12431(9) 0.0142(5) Uani 1 1 d .
C27 C 0.3102(2) 0.99271(8) 0.12549(10) 0.0174(5) Uani 1 1 d .
C28 C 0.2115(2) 1.00337(8) 0.07722(10) 0.0194(5) Uani 1 1 d .
H19 H 0.1919 0.9814 0.0435 0.023 Uiso 1 1 calc R
C29 C 0.1431(2) 1.04609(9) 0.07903(11) 0.0227(5) Uani 1 1 d .
C30 C -0.0842(2) 0.91975(9) 0.01845(11) 0.0251(6) Uani 1 1 d .
H31 H -0.0188 0.9243 0.0558 0.030 Uiso 1 1 calc R
H30 H -0.1626 0.9362 0.0251 0.030 Uiso 1 1 calc R
C31 C 0.1723(2) 1.07721(9) 0.12922(12) 0.0311(6) Uani 1 1 d .
H21 H 0.1232 1.1063 0.1306 0.037 Uiso 1 1 calc R
C32 C 0.3353(2) 1.02622(9) 0.17330(11) 0.0258(6) Uani 1 1 d .
H20 H 0.4039 1.0196 0.2059 0.031 Uiso 1 1 calc R
C33 C 0.6778(2) 0.98970(8) 0.10323(10) 0.0155(5) Uani 1 1 d .
C34 C 0.3337(2) 0.95451(8) -0.09977(10) 0.0149(5) Uani 1 1 d .
C35 C -0.0530(2) 0.90200(8) 0.19952(9) 0.0163(5) Uani 1 1 d .
H39 H -0.0669 0.9364 0.2052 0.020 Uiso 1 1 calc R
C36 C -0.1316(2) 0.82351(8) 0.17624(9) 0.0157(5) Uani 1 1 d .
H40 H -0.2019 0.8019 0.1649 0.019 Uiso 1 1 calc R
C37 C 0.4995(2) 0.74835(8) 0.18639(9) 0.0135(5) Uani 1 1 d .
C38 C 0.3807(2) 0.72711(8) 0.17173(9) 0.0155(5) Uani 1 1 d .
H24 H 0.3108 0.7481 0.1569 0.019 Uiso 1 1 calc R
C39 C 0.4589(2) 0.64901(8) 0.19653(10) 0.0194(5) Uani 1 1 d .
H22 H 0.4451 0.6144 0.2004 0.023 Uiso 1 1 calc R
C40 C 0.5816(2) 0.66691(8) 0.21107(10) 0.0180(5) Uani 1 1 d .
C41 C 0.2960(2) 0.85354(9) -0.24705(10) 0.0193(5) Uani 1 1 d .
H27 H 0.3211 0.8262 -0.2718 0.023 Uiso 1 1 calc R
H26 H 0.3553 0.8815 -0.2478 0.023 Uiso 1 1 calc R
C42 C 0.6034(2) 0.71762(8) 0.20737(9) 0.0164(5) Uani 1 1 d .
H23 H 0.6861 0.7310 0.2187 0.020 Uiso 1 1 calc R
C43 C 0.3613(2) 0.85468(8) -0.08340(10) 0.0177(5) Uani 1 1 d .
H25 H 0.3697 0.8198 -0.0779 0.021 Uiso 1 1 calc R
C44 C 0.3227(2) 0.87297(8) -0.14178(10) 0.0168(5) Uani 1 1 d .
C45 C 0.3048(2) 0.92375(8) -0.15077(10) 0.0163(5) Uani 1 1 d .
H29 H 0.2741 0.9370 -0.1902 0.020 Uiso 1 1 calc R
C46 C 0.3761(2) 0.93323(8) -0.04300(10) 0.0162(5) Uani 1 1 d .
H28 H 0.3982 0.9545 -0.0087 0.019 Uiso 1 1 calc R
C47 C 0.1194(2) 0.85507(9) 0.02052(10) 0.0199(5) Uani 1 1 d .
H33 H 0.1335 0.8897 0.0169 0.024 Uiso 1 1 calc R
C48 C -0.0034(2) 0.83776(9) 0.01433(11) 0.0204(5) Uani 1 1 d .
C49 C -0.0261(2) 0.78725(8) 0.01554(10) 0.0194(5) Uani 1 1 d .
H32 H -0.1100 0.7747 0.0088 0.023 Uiso 1 1 calc R
C50 C 0.0035(2) 0.74859(8) 0.17418(9) 0.0151(5) Uani 1 1 d .
C51 C -0.0107(2) 0.80378(8) 0.18360(9) 0.0142(5) Uani 1 1 d .
C52 C 0.0931(2) 0.83484(8) 0.19946(9) 0.0166(5) Uani 1 1 d .
H41 H 0.1768 0.8222 0.2049 0.020 Uiso 1 1 calc R
C53 C 0.0706(2) 0.88484(8) 0.20715(9) 0.0147(5) Uani 1 1 d .
C54 C 0.2876(2) 0.90481(8) 0.24265(10) 0.0172(5) Uani 1 1 d .
H37 H 0.3094 0.8788 0.2151 0.021 Uiso 1 1 calc R
H38 H 0.3466 0.9330 0.2425 0.021 Uiso 1 1 calc R
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
O24 Co1 O1 167.88(7) . .
O24 Co1 O3 90.92(7) . .
O1 Co1 O3 88.69(6) . .
O24 Co1 N8 92.51(7) . .
O1 Co1 N8 87.13(6) . .
O3 Co1 N8 174.83(6) . .
O24 Co1 O10 91.12(6) . .
O1 Co1 O10 100.97(6) . .
O3 Co1 O10 88.09(6) . .
N8 Co1 O10 95.71(6) . .
O24 Co1 O25 83.05(6) . .
O1 Co1 O25 84.83(6) . .
O3 Co1 O25 87.81(6) . .
N8 Co1 O25 88.76(6) . .
O10 Co1 O25 172.82(6) . .
O9 Co2 O3 89.01(6) . .
O9 Co2 O4 87.04(6) . .
O3 Co2 O4 87.51(6) . .
O9 Co2 O2 98.77(6) . .
O3 Co2 O2 88.10(6) . .
O4 Co2 O2 172.65(6) . .
O9 Co2 N2 174.45(6) . .
O3 Co2 N2 94.24(6) . .
O4 Co2 N2 88.61(6) . .
O2 Co2 N2 85.85(6) . .
O9 Co2 N3 86.24(6) . .
O3 Co2 N3 175.04(6) . .
O4 Co2 N3 90.82(6) . .
O2 Co2 N3 94.03(6) . .
N2 Co2 N3 90.39(7) . .
O17 Co3 O11 178.28(6) . .
O17 Co3 O13 89.68(6) . .
O11 Co3 O13 90.74(6) . .
O17 Co3 N9 86.57(6) . .
O11 Co3 N9 92.89(6) . .
O13 Co3 N9 174.61(6) . .
O17 Co3 N4 89.31(6) . .
O11 Co3 N4 89.04(6) . .
O13 Co3 N4 87.49(6) . .
N9 Co3 N4 88.60(7) . .
O17 Co3 O15 91.54(6) . .
O11 Co3 O15 90.13(6) . .
O13 Co3 O15 89.56(6) . .
N9 Co3 O15 94.40(6) . .
N4 Co3 O15 176.93(6) . .
O14 Co4 O15 88.54(6) . .
O14 Co4 N5 89.06(6) . .
O15 Co4 N5 173.32(6) . .
O14 Co4 O19 174.66(6) . .
O15 Co4 O19 92.95(6) . .
N5 Co4 O19 90.00(6) . .
O14 Co4 O16 105.73(6) . .
O15 Co4 O16 88.45(6) . .
N5 Co4 O16 86.20(6) . .
O19 Co4 O16 79.45(6) . .
O14 Co4 N7 86.06(6) . .
O15 Co4 N7 92.96(6) . .
N5 Co4 N7 93.09(7) . .
O19 Co4 N7 88.74(6) . .
O16 Co4 N7 168.16(6) . .
C3 O1 Co1 126.61(13) . .
C3 O2 Co2 121.40(13) . .
Co1 O3 Co2 115.53(7) . .
Co1 O3 H5 114.4(17) . .
Co2 O3 H5 97.4(17) . .
Co1 O3 H4 98.4(17) . .
Co2 O3 H4 122.6(16) . .
H5 O3 H4 109.3(19) . .
C4 O4 Co2 129.34(14) . .
C10 O6 C11 115.75(17) . .
C7 O7 C11 115.97(17) 4_475 .
C20 O8 C54 117.71(17) 4_676 .
C18 O9 Co2 128.32(13) . .
C18 O10 Co1 121.10(13) . .
C14 O11 Co3 129.64(14) . .
C24 O13 Co3 125.63(14) . .
C24 O14 Co4 122.83(13) . .
Co4 O15 Co3 114.62(7) . .
Co4 O15 H17 94.3(16) . .
Co3 O15 H17 116.8(17) . .
Co4 O15 H18 116.6(17) . .
Co3 O15 H18 102.0(17) . .
H17 O15 H18 113.4(19) . .
C26 O16 Co4 136.83(14) . .
C26 O17 Co3 130.98(14) . .
C29 O18 C30 112.75(18) . 3_575
C33 O19 Co4 121.43(13) . .
C40 O21 C41 118.00(17) . 4_676
C44 O22 C41 117.23(17) . .
C48 O23 C30 117.04(18) . .
Co1 O24 H35 115.8(19) . .
Co1 O24 H36 125.9(19) . .
H35 O24 H36 105(2) . .
C50 O25 Co1 127.66(14) . .
C53 O27 C54 117.02(16) . .
C15 N2 C9 118.03(19) . .
C15 N2 Co2 120.12(14) . .
C9 N2 Co2 121.72(14) . .
C21 N3 C16 117.85(18) . .
C21 N3 Co2 122.24(14) . .
C16 N3 Co2 119.70(14) . .
C23 N4 C47 118.37(19) . .
C23 N4 Co3 119.50(14) . .
C47 N4 Co3 121.54(15) . .
C8 N5 C25 118.12(19) . .
C8 N5 Co4 118.02(14) . .
C25 N5 Co4 123.74(15) . .
C31 N6 C32 118.4(2) . .
C35 N7 C36 117.72(19) 1_655 1_655
C35 N7 Co4 122.43(14) 1_655 .
C36 N7 Co4 119.80(14) 1_655 .
C39 N8 C38 117.67(19) . .
C39 N8 Co1 125.78(15) . .
C38 N8 Co1 116.48(14) . .
C43 N9 C46 117.71(19) . .
C43 N9 Co3 119.81(15) . .
C46 N9 Co3 121.45(14) . .
C2 C1 H2 109.5 . .
C2 C1 H1 109.5 . .
H2 C1 H1 109.5 . .
C2 C1 H3 109.5 . .
H2 C1 H3 109.5 . .
H1 C1 H3 109.5 . .
N1 C2 C1 178.7(6) . .
O2 C3 O1 125.7(2) . .
O2 C3 C22 119.52(19) . .
O1 C3 C22 114.78(18) . .
O5 C4 O4 126.5(2) . .
O5 C4 C5 116.51(19) . .
O4 C4 C5 116.91(18) . .
C8 C5 C6 119.0(2) 2_545 .
C8 C5 C4 121.08(19) 2_545 .
C6 C5 C4 119.91(19) . .
C7 C6 C5 118.5(2) 2_545 .
C7 C6 H6 120.8 2_545 .
C5 C6 H6 120.8 . .
C6 C7 O7 124.2(2) 2 4_776
C6 C7 C25 119.3(2) 2 .
O7 C7 C25 116.48(19) 4_776 .
N5 C8 C5 122.61(19) . 2
N5 C8 H16 118.7 . .
C5 C8 H16 118.7 2 .
N2 C9 C10 122.6(2) . .
N2 C9 H11 118.7 . .
C10 C9 H11 118.7 . .
O6 C10 C12 124.7(2) . .
O6 C10 C9 116.29(19) . .
C12 C10 C9 119.0(2) . .
O6 C11 O7 110.52(17) . .
O6 C11 H8 109.5 . .
O7 C11 H8 109.5 . .
O6 C11 H7 109.5 . .
O7 C11 H7 109.5 . .
H8 C11 H7 108.1 . .
C10 C12 C13 118.8(2) . .
C10 C12 H10 120.6 . .
C13 C12 H10 120.6 . .
C15 C13 C12 118.9(2) . .
C15 C13 C14 120.55(19) . 1_455
C12 C13 C14 120.54(19) . 1_455
O12 C14 O11 126.0(2) . .
O12 C14 C13 118.16(19) . 1_655
O11 C14 C13 115.84(19) . 1_655
N2 C15 C13 122.6(2) . .
N2 C15 H9 118.7 . .
C13 C15 H9 118.7 . .
N3 C16 C17 123.3(2) . .
N3 C16 H12 118.4 . .
C17 C16 H12 118.4 . .
C16 C17 C19 118.7(2) . .
C16 C17 C18 118.72(19) . 3_565
C19 C17 C18 122.43(19) . 3_565
O10 C18 O9 126.41(19) . .
O10 C18 C17 119.21(18) . 3_565
O9 C18 C17 114.37(18) . 3_565
C20 C19 C17 117.7(2) . .
C20 C19 H13 121.1 . .
C17 C19 H13 121.1 . .
O8 C20 C21 114.29(19) 4_575 .
O8 C20 C19 126.01(19) 4_575 .
C21 C20 C19 119.68(19) . .
N3 C21 C20 122.7(2) . .
N3 C21 H14 118.7 . .
C20 C21 H14 118.7 . .
C49 C22 C23 118.3(2) . .
C49 C22 C3 123.2(2) . .
C23 C22 C3 118.16(19) . .
N4 C23 C22 123.1(2) . .
N4 C23 H34 118.4 . .
C22 C23 H34 118.4 . .
O14 C24 O13 125.5(2) . .
O14 C24 C37 118.77(18) . .
O13 C24 C37 115.73(18) . .
N5 C25 C7 122.4(2) . .
N5 C25 H15 118.8 . .
C7 C25 H15 118.8 . .
O16 C26 O17 127.1(2) . .
O16 C26 C27 118.51(19) . .
O17 C26 C27 114.33(18) . .
C32 C27 C28 118.0(2) . .
C32 C27 C26 122.3(2) . .
C28 C27 C26 119.7(2) . .
C29 C28 C27 119.1(2) . .
C29 C28 H19 120.5 . .
C27 C28 H19 120.5 . .
C28 C29 C31 119.4(2) . .
C28 C29 O18 120.4(2) . .
C31 C29 O18 120.2(2) . .
O23 C30 O18 111.3(2) . 3_575
O23 C30 H31 109.4 . .
O18 C30 H31 109.4 3_575 .
O23 C30 H30 109.4 . .
O18 C30 H30 109.4 3_575 .
H31 C30 H30 108.0 . .
N6 C31 C29 122.1(2) . .
N6 C31 H21 119.0 . .
C29 C31 H21 119.0 . .
N6 C32 C27 123.0(2) . .
N6 C32 H20 118.5 . .
C27 C32 H20 118.5 . .
O20 C33 O19 125.6(2) . .
O20 C33 C34 116.41(19) . 3_675
O19 C33 C34 118.03(19) . 3_675
C46 C34 C45 119.0(2) . .
C46 C34 C33 117.89(19) . 3_675
C45 C34 C33 123.1(2) . 3_675
N7 C35 C53 122.6(2) 1_455 .
N7 C35 H39 118.7 1_455 .
C53 C35 H39 118.7 . .
N7 C36 C51 122.7(2) 1_455 .
N7 C36 H40 118.7 1_455 .
C51 C36 H40 118.7 . .
C38 C37 C42 118.7(2) . .
C38 C37 C24 117.74(19) . .
C42 C37 C24 123.50(19) . .
N8 C38 C37 123.5(2) . .
N8 C38 H24 118.3 . .
C37 C38 H24 118.3 . .
N8 C39 C40 122.8(2) . .
N8 C39 H22 118.6 . .
C40 C39 H22 118.6 . .
O21 C40 C42 125.9(2) . .
O21 C40 C39 114.62(19) . .
C42 C40 C39 119.4(2) . .
O22 C41 O21 111.23(18) . 4_575
O22 C41 H27 109.4 . .
O21 C41 H27 109.4 4_575 .
O22 C41 H26 109.4 . .
O21 C41 H26 109.4 4_575 .
H27 C41 H26 108.0 . .
C40 C42 C37 117.9(2) . .
C40 C42 H23 121.1 . .
C37 C42 H23 121.1 . .
N9 C43 C44 122.8(2) . .
N9 C43 H25 118.6 . .
C44 C43 H25 118.6 . .
O22 C44 C43 114.56(19) . .
O22 C44 C45 125.8(2) . .
C43 C44 C45 119.7(2) . .
C44 C45 C34 117.6(2) . .
C44 C45 H29 121.2 . .
C34 C45 H29 121.2 . .
N9 C46 C34 123.1(2) . .
N9 C46 H28 118.5 . .
C34 C46 H28 118.5 . .
N4 C47 C48 121.8(2) . .
N4 C47 H33 119.1 . .
C48 C47 H33 119.1 . .
O23 C48 C49 116.6(2) . .
O23 C48 C47 123.5(2) . .
C49 C48 C47 119.9(2) . .
C48 C49 C22 118.4(2) . .
C48 C49 H32 120.8 . .
C22 C49 H32 120.8 . .
O25 C50 O26 125.9(2) . .
O25 C50 C51 117.96(19) . .
O26 C50 C51 116.15(19) . .
C36 C51 C52 119.6(2) . .
C36 C51 C50 118.53(19) . .
C52 C51 C50 121.9(2) . .
C53 C52 C51 117.7(2) . .
C53 C52 H41 121.1 . .
C51 C52 H41 121.1 . .
O27 C53 C52 125.3(2) . .
O27 C53 C35 115.07(19) . .
C52 C53 C35 119.7(2) . .
O8 C54 O27 111.29(17) . .
O8 C54 H37 109.4 . .
O27 C54 H37 109.4 . .
O8 C54 H38 109.4 . .
O27 C54 H38 109.4 . .
H37 C54 H38 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O24 2.0569(16) .
Co1 O1 2.0588(14) .
Co1 O3 2.0996(15) .
Co1 N8 2.1222(18) .
Co1 O10 2.1356(14) .
Co1 O25 2.1921(15) .
Co2 O9 2.0785(14) .
Co2 O3 2.1071(15) .
Co2 O4 2.1100(14) .
Co2 O2 2.1192(14) .
Co2 N2 2.1465(18) .
Co2 N3 2.1480(17) .
Co3 O17 2.0137(14) .
Co3 O11 2.0429(15) .
Co3 O13 2.0983(14) .
Co3 N9 2.1471(17) .
Co3 N4 2.1648(18) .
Co3 O15 2.1690(15) .
Co4 O14 2.1157(14) .
Co4 O15 2.1222(15) .
Co4 N5 2.1226(18) .
Co4 O19 2.1278(15) .
Co4 O16 2.1357(14) .
Co4 N7 2.1696(18) .
O1 C3 1.264(2) .
O2 C3 1.257(2) .
O3 H5 0.808(9) .
O3 H4 0.811(9) .
O4 C4 1.260(2) .
O5 C4 1.257(3) .
O6 C10 1.379(2) .
O6 C11 1.414(3) .
O7 C7 1.380(3) 4_475
O7 C11 1.415(3) .
O8 C20 1.379(3) 4_676
O8 C54 1.408(3) .
O9 C18 1.260(2) .
O10 C18 1.258(2) .
O11 C14 1.267(3) .
O12 C14 1.245(3) .
O13 C24 1.258(2) .
O14 C24 1.258(2) .
O15 H17 0.817(9) .
O15 H18 0.805(9) .
O16 C26 1.254(2) .
O17 C26 1.257(3) .
O18 C29 1.394(3) .
O18 C30 1.411(3) 3_575
O19 C33 1.268(3) .
O20 C33 1.256(3) .
O21 C40 1.373(3) .
O21 C41 1.409(3) 4_676
O22 C44 1.376(3) .
O22 C41 1.403(3) .
O23 C48 1.379(3) .
O23 C30 1.413(3) .
O24 H35 0.819(10) .
O24 H36 0.823(10) .
O25 C50 1.254(3) .
O26 C50 1.260(3) .
O27 C53 1.384(2) .
O27 C54 1.410(3) .
N1 C2 1.150(5) .
N2 C15 1.338(3) .
N2 C9 1.342(3) .
N3 C21 1.339(3) .
N3 C16 1.337(3) .
N4 C23 1.331(3) .
N4 C47 1.342(3) .
N5 C8 1.340(3) .
N5 C25 1.340(3) .
N6 C31 1.334(3) .
N6 C32 1.338(3) .
N7 C35 1.342(3) 1_655
N7 C36 1.343(3) 1_655
N8 C39 1.337(3) .
N8 C38 1.341(3) .
N9 C43 1.337(3) .
N9 C46 1.340(3) .
C1 C2 1.447(5) .
C1 H2 0.9800 .
C1 H1 0.9800 .
C1 H3 0.9800 .
C3 C22 1.502(3) .
C4 C5 1.498(3) .
C5 C8 1.385(3) 2_545
C5 C6 1.386(3) .
C6 C7 1.378(3) 2_545
C6 H6 0.9500 .
C7 C6 1.378(3) 2
C7 O7 1.380(3) 4_776
C7 C25 1.385(3) .
C8 C5 1.386(3) 2
C8 H16 0.9500 .
C9 C10 1.382(3) .
C9 H11 0.9500 .
C10 C12 1.377(3) .
C11 H8 0.9900 .
C11 H7 0.9900 .
C12 C13 1.385(3) .
C12 H10 0.9500 .
C13 C15 1.382(3) .
C13 C14 1.501(3) 1_455
C14 C13 1.501(3) 1_655
C15 H9 0.9500 .
C16 C17 1.392(3) .
C16 H12 0.9500 .
C17 C19 1.397(3) .
C17 C18 1.515(3) 3_565
C18 C17 1.515(3) 3_565
C19 C20 1.389(3) .
C19 H13 0.9500 .
C20 O8 1.379(3) 4_575
C20 C21 1.386(3) .
C21 H14 0.9500 .
C22 C49 1.386(3) .
C22 C23 1.395(3) .
C23 H34 0.9500 .
C24 C37 1.505(3) .
C25 H15 0.9500 .
C26 C27 1.508(3) .
C27 C32 1.384(3) .
C27 C28 1.391(3) .
C28 C29 1.371(3) .
C28 H19 0.9500 .
C29 C31 1.386(3) .
C30 O18 1.411(3) 3_575
C30 H31 0.9900 .
C30 H30 0.9900 .
C31 H21 0.9500 .
C32 H20 0.9500 .
C33 C34 1.507(3) 3_675
C34 C46 1.386(3) .
C34 C45 1.394(3) .
C34 C33 1.507(3) 3_675
C35 N7 1.342(3) 1_455
C35 C53 1.390(3) .
C35 H39 0.9500 .
C36 N7 1.343(3) 1_455
C36 C51 1.388(3) .
C36 H40 0.9500 .
C37 C38 1.383(3) .
C37 C42 1.398(3) .
C38 H24 0.9500 .
C39 C40 1.387(3) .
C39 H22 0.9500 .
C40 C42 1.390(3) .
C41 O21 1.409(3) 4_575
C41 H27 0.9900 .
C41 H26 0.9900 .
C42 H23 0.9500 .
C43 C44 1.381(3) .
C43 H25 0.9500 .
C44 C45 1.389(3) .
C45 H29 0.9500 .
C46 H28 0.9500 .
C47 C48 1.386(3) .
C47 H33 0.9500 .
C48 C49 1.382(3) .
C49 H32 0.9500 .
C50 C51 1.512(3) .
C51 C52 1.387(3) .
C52 C53 1.384(3) .
C52 H41 0.9500 .
C54 H37 0.9900 .
C54 H38 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H5 O5 0.808(9) 1.743(10) 2.544(2) 171(2) .
O3 H4 O26 0.811(9) 1.729(10) 2.531(2) 170(2) .
O15 H17 O20 0.817(9) 1.739(10) 2.547(2) 170(2) .
O15 H18 O12 0.805(9) 1.812(11) 2.587(2) 161(2) .
O24 H35 N1 0.819(10) 2.210(15) 2.977(4) 156(3) .
O24 H36 N6 0.823(10) 1.873(11) 2.688(3) 170(3) 2_545
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
_geom_torsion_site_symmetry_4
O24 Co1 O1 C3 -57.6(4) . .
O3 Co1 O1 C3 30.70(17) . .
N8 Co1 O1 C3 -146.24(17) . .
O10 Co1 O1 C3 118.50(17) . .
O25 Co1 O1 C3 -57.22(17) . .
O9 Co2 O2 C3 -49.08(16) . .
O3 Co2 O2 C3 39.63(16) . .
O4 Co2 O2 C3 92.9(5) . .
N2 Co2 O2 C3 134.02(16) . .
N3 Co2 O2 C3 -135.88(16) . .
O24 Co1 O3 Co2 -153.91(8) . .
O1 Co1 O3 Co2 38.21(8) . .
N8 Co1 O3 Co2 74.5(7) . .
O10 Co1 O3 Co2 -62.82(8) . .
O25 Co1 O3 Co2 123.09(8) . .
O9 Co2 O3 Co1 35.85(8) . .
O4 Co2 O3 Co1 122.93(8) . .
O2 Co2 O3 Co1 -62.96(8) . .
N2 Co2 O3 Co1 -148.66(8) . .
N3 Co2 O3 Co1 52.6(8) . .
O9 Co2 O4 C4 76.22(18) . .
O3 Co2 O4 C4 -12.92(18) . .
O2 Co2 O4 C4 -66.3(5) . .
N2 Co2 O4 C4 -107.22(18) . .
N3 Co2 O4 C4 162.41(18) . .
O3 Co2 O9 C18 32.30(17) . .
O4 Co2 O9 C18 -55.26(17) . .
O2 Co2 O9 C18 120.22(17) . .
N2 Co2 O9 C18 -93.6(7) . .
N3 Co2 O9 C18 -146.27(18) . .
O24 Co1 O10 C18 138.06(16) . .
O1 Co1 O10 C18 -41.13(16) . .
O3 Co1 O10 C18 47.17(16) . .
N8 Co1 O10 C18 -129.30(16) . .
O25 Co1 O10 C18 102.5(4) . .
O17 Co3 O11 C14 175(24) . .
O13 Co3 O11 C14 -80.62(19) . .
N9 Co3 O11 C14 103.36(19) . .
N4 Co3 O11 C14 -168.09(19) . .
O15 Co3 O11 C14 8.95(19) . .
O17 Co3 O13 C24 -128.04(17) . .
O11 Co3 O13 C24 53.63(17) . .
N9 Co3 O13 C24 -173.9(6) . .
N4 Co3 O13 C24 142.64(17) . .
O15 Co3 O13 C24 -36.50(17) . .
O15 Co4 O14 C24 -47.34(16) . .
N5 Co4 O14 C24 126.43(16) . .
O19 Co4 O14 C24 -153.7(6) . .
O16 Co4 O14 C24 40.64(16) . .
N7 Co4 O14 C24 -140.41(16) . .
O14 Co4 O15 Co3 59.77(7) . .
N5 Co4 O15 Co3 -9.2(6) . .
O19 Co4 O15 Co3 -125.37(7) . .
O16 Co4 O15 Co3 -46.02(7) . .
N7 Co4 O15 Co3 145.75(8) . .
O17 Co3 O15 Co4 57.75(7) . .
O11 Co3 O15 Co4 -122.65(8) . .
O13 Co3 O15 Co4 -31.91(7) . .
N9 Co3 O15 Co4 144.44(8) . .
N4 Co3 O15 Co4 -48.2(12) . .
O14 Co4 O16 C26 -84.2(2) . .
O15 Co4 O16 C26 3.8(2) . .
N5 Co4 O16 C26 -172.1(2) . .
O19 Co4 O16 C26 97.1(2) . .
N7 Co4 O16 C26 100.9(3) . .
O11 Co3 O17 C26 160(2) . .
O13 Co3 O17 C26 55.97(18) . .
N9 Co3 O17 C26 -127.90(19) . .
N4 Co3 O17 C26 143.46(19) . .
O15 Co3 O17 C26 -33.58(19) . .
O14 Co4 O19 C33 128.2(6) . .
O15 Co4 O19 C33 22.11(16) . .
N5 Co4 O19 C33 -151.89(16) . .
O16 Co4 O19 C33 -65.76(16) . .
N7 Co4 O19 C33 115.02(16) . .
O24 Co1 O25 C50 -89.59(18) . .
O1 Co1 O25 C50 90.49(17) . .
O3 Co1 O25 C50 1.61(17) . .
N8 Co1 O25 C50 177.73(17) . .
O10 Co1 O25 C50 -53.7(5) . .
O9 Co2 N2 C15 -175.8(6) . .
O3 Co2 N2 C15 58.49(16) . .
O4 Co2 N2 C15 145.89(16) . .
O2 Co2 N2 C15 -29.29(16) . .
N3 Co2 N2 C15 -123.30(16) . .
O9 Co2 N2 C9 -0.1(7) . .
O3 Co2 N2 C9 -125.78(16) . .
O4 Co2 N2 C9 -38.38(16) . .
O2 Co2 N2 C9 146.44(17) . .
N3 Co2 N2 C9 52.43(17) . .
O9 Co2 N3 C21 -116.79(17) . .
O3 Co2 N3 C21 -133.5(7) . .
O4 Co2 N3 C21 156.23(17) . .
O2 Co2 N3 C21 -18.24(17) . .
N2 Co2 N3 C21 67.62(17) . .
O9 Co2 N3 C16 57.91(16) . .
O3 Co2 N3 C16 41.2(8) . .
O4 Co2 N3 C16 -29.07(16) . .
O2 Co2 N3 C16 156.46(16) . .
N2 Co2 N3 C16 -117.68(16) . .
O17 Co3 N4 C23 -150.28(16) . .
O11 Co3 N4 C23 30.21(16) . .
O13 Co3 N4 C23 -60.57(16) . .
N9 Co3 N4 C23 123.13(16) . .
O15 Co3 N4 C23 -44.3(13) . .
O17 Co3 N4 C47 20.72(17) . .
O11 Co3 N4 C47 -158.79(17) . .
O13 Co3 N4 C47 110.42(17) . .
N9 Co3 N4 C47 -65.87(17) . .
O15 Co3 N4 C47 126.7(12) . .
O14 Co4 N5 C8 -149.67(16) . .
O15 Co4 N5 C8 -80.7(6) . .
O19 Co4 N5 C8 35.59(16) . .
O16 Co4 N5 C8 -43.84(16) . .
N7 Co4 N5 C8 124.33(16) . .
O14 Co4 N5 C25 26.20(17) . .
O15 Co4 N5 C25 95.1(6) . .
O19 Co4 N5 C25 -148.54(17) . .
O16 Co4 N5 C25 132.03(18) . .
N7 Co4 N5 C25 -59.81(18) . .
O14 Co4 N7 C35 -151.93(17) . 1_655
O15 Co4 N7 C35 119.74(16) . 1_655
N5 Co4 N7 C35 -63.09(17) . 1_655
O19 Co4 N7 C35 26.85(16) . 1_655
O16 Co4 N7 C35 23.1(4) . 1_655
O14 Co4 N7 C36 25.78(16) . 1_655
O15 Co4 N7 C36 -62.55(16) . 1_655
N5 Co4 N7 C36 114.62(16) . 1_655
O19 Co4 N7 C36 -155.44(16) . 1_655
O16 Co4 N7 C36 -159.2(3) . 1_655
O24 Co1 N8 C39 71.37(19) . .
O1 Co1 N8 C39 -120.75(18) . .
O3 Co1 N8 C39 -157.1(6) . .
O10 Co1 N8 C39 -20.00(18) . .
O25 Co1 N8 C39 154.36(18) . .
O24 Co1 N8 C38 -105.44(16) . .
O1 Co1 N8 C38 62.43(16) . .
O3 Co1 N8 C38 26.1(8) . .
O10 Co1 N8 C38 163.18(15) . .
O25 Co1 N8 C38 -22.46(16) . .
O17 Co3 N9 C43 -149.45(17) . .
O11 Co3 N9 C43 28.91(17) . .
O13 Co3 N9 C43 -103.5(7) . .
N4 Co3 N9 C43 -60.06(17) . .
O15 Co3 N9 C43 119.27(16) . .
O17 Co3 N9 C46 18.65(17) . .
O11 Co3 N9 C46 -162.98(16) . .
O13 Co3 N9 C46 64.6(7) . .
N4 Co3 N9 C46 108.04(17) . .
O15 Co3 N9 C46 -72.63(17) . .
Co2 O2 C3 O1 21.4(3) . .
Co2 O2 C3 C22 -158.04(14) . .
Co1 O1 C3 O2 -71.1(3) . .
Co1 O1 C3 C22 108.40(18) . .
Co2 O4 C4 O5 12.1(3) . .
Co2 O4 C4 C5 -165.57(14) . .
O5 C4 C5 C8 7.8(3) . 2_545
O4 C4 C5 C8 -174.3(2) . 2_545
O5 C4 C5 C6 -169.6(2) . .
O4 C4 C5 C6 8.3(3) . .
C8 C5 C6 C7 -2.8(3) 2_545 2_545
C4 C5 C6 C7 174.7(2) . 2_545
C25 N5 C8 C5 1.5(3) . 2
Co4 N5 C8 C5 177.58(16) . 2
C15 N2 C9 C10 2.1(3) . .
Co2 N2 C9 C10 -173.72(16) . .
C11 O6 C10 C12 4.1(3) . .
C11 O6 C10 C9 -177.13(18) . .
N2 C9 C10 O6 -177.66(19) . .
N2 C9 C10 C12 1.2(3) . .
C10 O6 C11 O7 79.7(2) . .
C7 O7 C11 O6 76.4(2) 4_475 .
O6 C10 C12 C13 175.1(2) . .
C9 C10 C12 C13 -3.7(3) . .
C10 C12 C13 C15 2.9(3) . .
C10 C12 C13 C14 -175.5(2) . 1_455
Co3 O11 C14 O12 -18.6(3) . .
Co3 O11 C14 C13 160.11(14) . 1_655
C9 N2 C15 C13 -2.9(3) . .
Co2 N2 C15 C13 172.97(16) . .
C12 C13 C15 N2 0.4(3) . .
C14 C13 C15 N2 178.8(2) 1_455 .
C21 N3 C16 C17 -2.3(3) . .
Co2 N3 C16 C17 -177.23(15) . .
N3 C16 C17 C19 0.5(3) . .
N3 C16 C17 C18 175.96(19) . 3_565
Co1 O10 C18 O9 9.5(3) . .
Co1 O10 C18 C17 -169.10(14) . 3_565
Co2 O9 C18 O10 -63.8(3) . .
Co2 O9 C18 C17 114.85(18) . 3_565
C16 C17 C19 C20 2.7(3) . .
C18 C17 C19 C20 -172.5(2) 3_565 .
C17 C19 C20 O8 174.4(2) . 4_575
C17 C19 C20 C21 -4.1(3) . .
C16 N3 C21 C20 0.8(3) . .
Co2 N3 C21 C20 175.60(16) . .
O8 C20 C21 N3 -176.23(19) 4_575 .
C19 C20 C21 N3 2.5(3) . .
O2 C3 C22 C49 29.2(3) . .
O1 C3 C22 C49 -150.4(2) . .
O2 C3 C22 C23 -157.70(19) . .
O1 C3 C22 C23 22.8(3) . .
C47 N4 C23 C22 2.1(3) . .
Co3 N4 C23 C22 173.39(16) . .
C49 C22 C23 N4 -2.1(3) . .
C3 C22 C23 N4 -175.58(19) . .
Co4 O14 C24 O13 -12.2(3) . .
Co4 O14 C24 C37 167.43(13) . .
Co3 O13 C24 O14 68.7(3) . .
Co3 O13 C24 C37 -110.90(18) . .
C8 N5 C25 C7 -1.0(3) . .
Co4 N5 C25 C7 -176.83(16) . .
C6 C7 C25 N5 -1.4(3) 2 .
O7 C7 C25 N5 177.07(19) 4_776 .
Co4 O16 C26 O17 27.2(4) . .
Co4 O16 C26 C27 -154.71(16) . .
Co3 O17 C26 O16 -6.1(3) . .
Co3 O17 C26 C27 175.80(13) . .
O16 C26 C27 C32 -5.8(3) . .
O17 C26 C27 C32 172.5(2) . .
O16 C26 C27 C28 174.1(2) . .
O17 C26 C27 C28 -7.7(3) . .
C32 C27 C28 C29 -0.4(3) . .
C26 C27 C28 C29 179.8(2) . .
C27 C28 C29 C31 -1.0(4) . .
C27 C28 C29 O18 -179.8(2) . .
C30 O18 C29 C28 -82.0(3) 3_575 .
C30 O18 C29 C31 99.2(3) 3_575 .
C48 O23 C30 O18 76.0(2) . 3_575
C32 N6 C31 C29 -0.4(4) . .
C28 C29 C31 N6 1.5(4) . .
O18 C29 C31 N6 -179.7(2) . .
C31 N6 C32 C27 -1.1(4) . .
C28 C27 C32 N6 1.6(4) . .
C26 C27 C32 N6 -178.6(2) . .
Co4 O19 C33 O20 -29.8(3) . .
Co4 O19 C33 C34 148.74(15) . 3_675
O14 C24 C37 C38 165.29(19) . .
O13 C24 C37 C38 -15.1(3) . .
O14 C24 C37 C42 -17.4(3) . .
O13 C24 C37 C42 162.2(2) . .
C39 N8 C38 C37 -1.9(3) . .
Co1 N8 C38 C37 175.16(16) . .
C42 C37 C38 N8 0.9(3) . .
C24 C37 C38 N8 178.37(19) . .
C38 N8 C39 C40 0.5(3) . .
Co1 N8 C39 C40 -176.24(16) . .
C41 O21 C40 C42 12.1(3) 4_676 .
C41 O21 C40 C39 -168.99(19) 4_676 .
N8 C39 C40 O21 -177.2(2) . .
N8 C39 C40 C42 1.8(3) . .
C44 O22 C41 O21 -84.2(2) . 4_575
O21 C40 C42 C37 176.1(2) . .
C39 C40 C42 C37 -2.7(3) . .
C38 C37 C42 C40 1.4(3) . .
C24 C37 C42 C40 -175.9(2) . .
C46 N9 C43 C44 -0.7(3) . .
Co3 N9 C43 C44 167.89(17) . .
C41 O22 C44 C43 -164.61(19) . .
C41 O22 C44 C45 15.9(3) . .
N9 C43 C44 O22 177.94(19) . .
N9 C43 C44 C45 -2.5(3) . .
O22 C44 C45 C34 -177.2(2) . .
C43 C44 C45 C34 3.3(3) . .
C46 C34 C45 C44 -1.2(3) . .
C33 C34 C45 C44 178.2(2) 3_675 .
C43 N9 C46 C34 3.0(3) . .
Co3 N9 C46 C34 -165.34(16) . .
C45 C34 C46 N9 -2.1(3) . .
C33 C34 C46 N9 178.5(2) 3_675 .
C23 N4 C47 C48 1.0(3) . .
Co3 N4 C47 C48 -170.08(17) . .
C30 O23 C48 C49 168.3(2) . .
C30 O23 C48 C47 -10.3(3) . .
N4 C47 C48 O23 174.5(2) . .
N4 C47 C48 C49 -4.1(4) . .
O23 C48 C49 C22 -174.7(2) . .
C47 C48 C49 C22 4.0(3) . .
C23 C22 C49 C48 -1.0(3) . .
C3 C22 C49 C48 172.1(2) . .
Co1 O25 C50 O26 4.9(3) . .
Co1 O25 C50 C51 -174.13(13) . .
N7 C36 C51 C52 -0.7(3) 1_455 .
N7 C36 C51 C50 179.05(19) 1_455 .
O25 C50 C51 C36 176.29(19) . .
O26 C50 C51 C36 -2.8(3) . .
O25 C50 C51 C52 -3.9(3) . .
O26 C50 C51 C52 176.93(19) . .
C36 C51 C52 C53 -0.2(3) . .
C50 C51 C52 C53 -179.94(19) . .
C54 O27 C53 C52 -15.7(3) . .
C54 O27 C53 C35 165.84(18) . .
C51 C52 C53 O27 -177.71(19) . .
C51 C52 C53 C35 0.7(3) . .
N7 C35 C53 O27 178.20(18) 1_455 .
N7 C35 C53 C52 -0.3(3) 1_455 .
C20 O8 C54 O27 -79.2(2) 4_676 .
C53 O27 C54 O8 -70.9(2) . .
N2 O6 O7 N5 -18.38(5) . .
N8 O21 O22 N9 75.17(6) . .
N3 O8 O27 N7 -84.62(3) . .
N4 O23 O18 N6 -53.71(7) . .
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 0.500 504 42 ' '
2 0.500 0.500 0.000 504 42 ' '
