#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507449.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_4507449
loop_
_publ_author_name
'Zhan, Chao'
'Zou, Chao'
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Four Honeycomb Metal--Organic Frameworks with a Flexible Tripodal
 Polyaromatic Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1429
_journal_paper_doi               10.1021/cg301161c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C66 H64 Co3 O23'
_chemical_formula_weight         1401.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.129(12)
_cell_angle_beta                 93.381(11)
_cell_angle_gamma                109.639(13)
_cell_formula_units_Z            2
_cell_length_a                   14.056(2)
_cell_length_b                   18.053(2)
_cell_length_c                   19.335(2)
_cell_measurement_reflns_used    16186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.92
_cell_measurement_theta_min      4.63
_cell_volume                     4218.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_sigmaI/netI    0.3111
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16186
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    5.081
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.684
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                2618
_reflns_number_total             11322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301161c_si_002.cif
_cod_data_source_block           New4
_cod_original_cell_volume        4218.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.42977(13) 0.89644(11) 0.23577(9) 0.1050(6) Uani 1 1 d .
Co2 Co -0.75864(14) -0.00648(11) 0.08881(10) 0.1120(6) Uani 1 1 d .
Co3 Co 0.59238(14) 0.77836(11) 0.19331(9) 0.1057(6) Uani 1 1 d .
O1 O 0.3876(7) 0.7988(6) 0.2753(5) 0.133(3) Uani 1 1 d .
O2 O 0.4953(8) 0.7327(5) 0.2546(4) 0.139(3) Uani 1 1 d .
O3 O 0.3971(6) 0.8156(5) 1.1252(5) 0.120(2) Uani 1 1 d .
O4 O 0.4894(11) 0.7356(7) 1.0996(6) 0.184(4) Uani 1 1 d .
O5 O -0.2866(6) -0.1279(5) 0.2802(5) 0.130(3) Uani 1 1 d .
O6 O -0.4112(6) -0.0925(4) 0.2537(4) 0.109(2) Uani 1 1 d .
O7 O 0.2341(8) 0.5801(6) 0.7717(5) 0.144(3) Uani 1 1 d .
O8 O 0.2628(6) 0.5723(4) 0.4652(4) 0.110(2) Uani 1 1 d .
O9 O -0.0933(6) 0.2671(4) 0.4964(4) 0.107(2) Uani 1 1 d .
O10 O 0.2506(9) 0.9816(7) 0.9631(5) 0.155(3) Uani 1 1 d .
O11 O 0.1112(7) 0.9462(5) 1.0066(5) 0.135(3) Uani 1 1 d .
O12 O -0.7208(8) 0.1210(6) 0.1263(6) 0.139(4) Uani 1 1 d .
O13 O -0.6033(9) 0.1047(7) 0.1824(9) 0.223(6) Uani 1 1 d .
O14 O 0.2844(6) 0.9044(5) 0.2043(5) 0.125(2) Uani 1 1 d .
O15 O 0.1795(6) 0.9596(5) 0.1684(5) 0.124(2) Uani 1 1 d .
O16 O -0.0891(6) 0.8227(5) 0.6581(4) 0.120(2) Uani 1 1 d .
O17 O -0.0602(7) 0.8210(5) 0.3934(4) 0.122(2) Uani 1 1 d .
O18 O -0.4434(6) 0.5067(4) 0.3663(4) 0.111(2) Uani 1 1 d .
O19 O 0.4961(6) 1.0012(5) 0.2056(5) 0.142(3) Uani 1 1 d .
O20 O -0.6872(7) -0.0905(5) 0.0580(4) 0.136(3) Uani 1 1 d .
O21 O 0.6410(7) 0.6773(5) 0.1597(5) 0.151(3) Uani 1 1 d .
O22 O 0.7011(12) 0.8274(8) 0.1210(7) 0.241(6) Uani 1 1 d .
O23 O 0.4414(6) 0.9893(7) 0.3497(6) 0.180(4) Uani 1 1 d .
C1 C 0.2285(10) 0.6616(8) 0.8997(7) 0.131(4) Uani 1 1 d .
H1A H 0.1624 0.6567 0.8830 0.157 Uiso 1 1 calc R
C2 C 0.2705(13) 0.7047(8) 0.9756(7) 0.128(4) Uani 1 1 d .
H2A H 0.2351 0.7296 1.0100 0.154 Uiso 1 1 calc R
C3 C -0.3271(11) -0.0707(8) 0.2906(7) 0.110(4) Uani 1 1 d .
C4 C 0.2776(13) 0.6257(8) 0.8478(7) 0.128(4) Uani 1 1 d .
C5 C -0.1118(9) 0.1180(7) 0.4394(6) 0.101(3) Uani 1 1 d .
H5A H -0.0461 0.1311 0.4646 0.121 Uiso 1 1 calc R
C6 C 0.3831(11) 0.6117(7) 0.3975(7) 0.120(4) Uani 1 1 d .
H6A H 0.4160 0.5810 0.4117 0.144 Uiso 1 1 calc R
C7 C 0.4170(13) 0.6693(15) 0.9454(10) 0.212(9) Uani 1 1 d .
H7A H 0.4816 0.6712 0.9622 0.254 Uiso 1 1 calc R
C8 C 0.0315(9) 0.3928(8) 0.6806(6) 0.122(4) Uani 1 1 d .
H8A H 0.0027 0.3316 0.6519 0.183 Uiso 1 1 calc R
H8B H -0.0206 0.4110 0.7025 0.183 Uiso 1 1 calc R
H8C H 0.0878 0.4075 0.7201 0.183 Uiso 1 1 calc R
C9 C 0.2515(8) 0.6639(7) 0.4018(5) 0.093(3) Uani 1 1 d .
H9A H 0.1926 0.6692 0.4188 0.111 Uiso 1 1 calc R
C10 C -0.1699(10) 0.0394(7) 0.3911(6) 0.114(4) Uani 1 1 d .
H10A H -0.1446 -0.0034 0.3854 0.137 Uiso 1 1 calc R
C11 C 0.4200(11) 0.7593(11) 1.0816(8) 0.120(4) Uani 1 1 d .
C12 C 0.3827(10) 0.7022(8) 0.3291(7) 0.111(3) Uani 1 1 d .
C13 C 0.3731(16) 0.6265(12) 0.8683(10) 0.181(6) Uani 1 1 d .
H13A H 0.4064 0.6001 0.8330 0.217 Uiso 1 1 calc R
C14 C 0.2949(10) 0.7058(7) 0.3589(6) 0.110(3) Uani 1 1 d .
H14A H 0.2640 0.7397 0.3483 0.132 Uiso 1 1 calc R
C15 C 0.2944(9) 0.6132(8) 0.4205(7) 0.104(3) Uani 1 1 d .
C16 C 0.4222(10) 0.7528(9) 0.2835(7) 0.110(4) Uani 1 1 d .
C17 C 0.1146(8) 0.5267(7) 0.6596(6) 0.096(3) Uani 1 1 d .
C18 C 0.1316(9) 0.5745(7) 0.7449(6) 0.109(3) Uani 1 1 d .
H18A H 0.1301 0.6312 0.7581 0.131 Uiso 1 1 calc R
H18B H 0.0800 0.5426 0.7658 0.131 Uiso 1 1 calc R
C19 C 0.1358(7) 0.5242(6) 0.5345(5) 0.082(3) Uani 1 1 d .
C20 C 0.0736(8) 0.3839(7) 0.4187(6) 0.112(3) Uani 1 1 d .
H20A H 0.0445 0.3233 0.4064 0.168 Uiso 1 1 calc R
H20B H 0.1383 0.3983 0.4028 0.168 Uiso 1 1 calc R
H20C H 0.0270 0.3989 0.3931 0.168 Uiso 1 1 calc R
C21 C 0.3672(12) 0.7092(9) 0.9984(7) 0.126(4) Uani 1 1 d .
C22 C 0.4277(10) 0.6566(8) 0.3519(7) 0.121(4) Uani 1 1 d .
H22A H 0.4890 0.6543 0.3375 0.146 Uiso 1 1 calc R
C23 C 0.2095(10) 0.6651(7) 0.6478(7) 0.130(4) Uani 1 1 d .
H23A H 0.2301 0.6853 0.6093 0.196 Uiso 1 1 calc R
H23B H 0.2696 0.6791 0.6837 0.196 Uiso 1 1 calc R
H23C H 0.1657 0.6921 0.6731 0.196 Uiso 1 1 calc R
C24 C -0.2480(10) 0.1641(7) 0.4157(7) 0.116(4) Uani 1 1 d .
H24A H -0.2749 0.2065 0.4248 0.139 Uiso 1 1 calc R
C25 C -0.3041(8) 0.0788(7) 0.3643(6) 0.111(3) Uani 1 1 d .
H25A H -0.3707 0.0648 0.3400 0.133 Uiso 1 1 calc R
C26 C 0.1632(9) 0.5689(7) 0.4824(6) 0.113(3) Uani 1 1 d .
H26A H 0.1112 0.5383 0.4359 0.136 Uiso 1 1 calc R
H26B H 0.1647 0.6268 0.5060 0.136 Uiso 1 1 calc R
C27 C 0.0908(7) 0.4335(6) 0.5041(5) 0.083(3) Uani 1 1 d .
C28 C 0.0601(7) 0.3902(7) 0.5506(6) 0.090(3) Uani 1 1 d .
C29 C -0.2666(10) 0.0153(6) 0.3478(6) 0.100(3) Uani 1 1 d .
C30 C -0.1526(10) 0.1811(7) 0.4514(6) 0.106(3) Uani 1 1 d .
C31 C 0.0704(7) 0.4373(7) 0.6288(5) 0.084(3) Uani 1 1 d .
C32 C 0.1511(8) 0.5685(6) 0.6117(7) 0.096(3) Uani 1 1 d .
C33 C 0.0157(8) 0.2936(6) 0.5193(5) 0.091(3) Uani 1 1 d .
H33A H 0.0448 0.2701 0.4763 0.110 Uiso 1 1 calc R
H33B H 0.0307 0.2740 0.5576 0.110 Uiso 1 1 calc R
C34 C 0.1624(10) 0.8671(7) 0.3077(7) 0.113(3) Uani 1 1 d .
H34A H 0.2264 0.8628 0.3111 0.135 Uiso 1 1 calc R
C35 C 0.1513(15) 0.9507(10) 0.9517(9) 0.134(5) Uani 1 1 d .
C36 C -0.3322(9) 0.6361(8) 0.5713(7) 0.132(4) Uani 1 1 d .
H36A H -0.3158 0.6753 0.6235 0.198 Uiso 1 1 calc R
H36B H -0.3056 0.5924 0.5662 0.198 Uiso 1 1 calc R
H36C H -0.4058 0.6100 0.5538 0.198 Uiso 1 1 calc R
C37 C 0.0419(9) 0.9067(6) 0.2547(6) 0.105(3) Uani 1 1 d .
H37A H 0.0248 0.9303 0.2227 0.126 Uiso 1 1 calc R
C38 C 0.0972(10) 0.8426(7) 0.3525(7) 0.110(3) Uani 1 1 d .
H38A H 0.1162 0.8218 0.3863 0.132 Uiso 1 1 calc R
C39 C 0.0844(11) 0.9162(8) 0.8744(7) 0.118(4) Uani 1 1 d .
C40 C 0.1236(11) 0.8958(8) 0.8116(9) 0.138(4) Uani 1 1 d .
H40A H 0.1923 0.9017 0.8174 0.165 Uiso 1 1 calc R
C41 C -0.5715(10) 0.3911(7) 0.2651(7) 0.108(3) Uani 1 1 d .
H41A H -0.5942 0.4303 0.2561 0.130 Uiso 1 1 calc R
C42 C -0.0739(11) 0.8798(8) 0.7962(8) 0.144(5) Uani 1 1 d .
H42A H -0.1423 0.8748 0.7926 0.173 Uiso 1 1 calc R
C43 C -0.4449(9) 0.3613(7) 0.3279(7) 0.112(3) Uani 1 1 d .
H43A H -0.3831 0.3813 0.3617 0.134 Uiso 1 1 calc R
C44 C 0.1335(9) 0.8983(6) 0.2570(6) 0.091(3) Uani 1 1 d .
C45 C -0.2683(8) 0.6791(8) 0.3997(7) 0.104(3) Uani 1 1 d .
C46 C -0.0289(9) 0.8819(7) 0.2980(8) 0.111(4) Uani 1 1 d .
H46A H -0.0928 0.8865 0.2950 0.133 Uiso 1 1 calc R
C47 C 0.0695(10) 0.8669(8) 0.7396(7) 0.126(4) Uani 1 1 d .
H47A H 0.1010 0.8545 0.6983 0.151 Uiso 1 1 calc R
C48 C -0.2857(9) 0.6831(8) 0.5259(7) 0.099(3) Uani 1 1 d .
C49 C -0.4975(10) 0.2717(8) 0.2820(8) 0.134(4) Uani 1 1 d .
H49A H -0.4741 0.2318 0.2887 0.161 Uiso 1 1 calc R
C50 C -0.2294(8) 0.7705(7) 0.5611(6) 0.092(3) Uani 1 1 d .
C51 C -0.1627(9) 0.8162(7) 0.3879(6) 0.104(3) Uani 1 1 d .
H51A H -0.2004 0.7836 0.3358 0.125 Uiso 1 1 calc R
H51B H -0.1639 0.8734 0.4052 0.125 Uiso 1 1 calc R
C52 C 0.2053(11) 0.9216(8) 0.2100(7) 0.112(3) Uani 1 1 d .
C53 C -0.6472(17) 0.1511(10) 0.1691(12) 0.142(6) Uani 1 1 d .
C54 C -0.1360(8) 0.9117(6) 0.5506(6) 0.103(3) Uani 1 1 d .
H54A H -0.1155 0.9327 0.5125 0.154 Uiso 1 1 calc R
H54B H -0.0759 0.9269 0.5872 0.154 Uiso 1 1 calc R
H54C H -0.1814 0.9371 0.5755 0.154 Uiso 1 1 calc R
C55 C -0.4884(9) 0.4197(7) 0.3209(6) 0.095(3) Uani 1 1 d .
C56 C -0.2850(10) 0.6303(7) 0.3156(6) 0.128(4) Uani 1 1 d .
H56A H -0.3241 0.5704 0.3023 0.192 Uiso 1 1 calc R
H56B H -0.2195 0.6375 0.3011 0.192 Uiso 1 1 calc R
H56C H -0.3222 0.6519 0.2898 0.192 Uiso 1 1 calc R
C57 C -0.3433(9) 0.5397(6) 0.4135(7) 0.113(4) Uani 1 1 d .
H57A H -0.2972 0.5191 0.3838 0.136 Uiso 1 1 calc R
H57B H -0.3485 0.5198 0.4540 0.136 Uiso 1 1 calc R
C58 C -0.3005(8) 0.6384(7) 0.4469(7) 0.105(3) Uani 1 1 d .
C59 C -0.6223(9) 0.3042(8) 0.2216(6) 0.099(3) Uani 1 1 d .
H59A H -0.6837 0.2852 0.1876 0.118 Uiso 1 1 calc R
C60 C 0.0045(10) 0.8496(6) 0.3460(6) 0.100(3) Uani 1 1 d .
C61 C -0.5850(9) 0.2450(7) 0.2270(6) 0.104(3) Uani 1 1 d .
C62 C -0.1926(6) 0.8125(6) 0.5131(5) 0.078(2) Uani 1 1 d .
C63 C -0.0190(14) 0.9097(8) 0.8671(6) 0.132(4) Uani 1 1 d .
H63A H -0.0481 0.9254 0.9093 0.159 Uiso 1 1 calc R
C64 C -0.1943(9) 0.8160(7) 0.6462(5) 0.112(4) Uani 1 1 d .
H64A H -0.1979 0.8724 0.6647 0.134 Uiso 1 1 calc R
H64B H -0.2356 0.7826 0.6712 0.134 Uiso 1 1 calc R
C65 C -0.0416(10) 0.8559(6) 0.7290(7) 0.105(3) Uani 1 1 d .
C66 C -0.2095(8) 0.7729(7) 0.4364(5) 0.092(3) 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'
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
O3 Co1 O1 94.9(3) 1_554 .
O3 Co1 O19 89.2(3) 1_554 .
O1 Co1 O19 170.9(4) . .
O3 Co1 O14 82.6(3) 1_554 .
O1 Co1 O14 103.3(4) . .
O19 Co1 O14 85.2(3) . .
O3 Co1 O6 94.0(3) 1_554 1_665
O1 Co1 O6 89.6(3) . 1_665
O19 Co1 O6 82.0(3) . 1_665
O14 Co1 O6 166.8(3) . 1_665
O3 Co1 O23 169.6(3) 1_554 .
O1 Co1 O23 89.1(4) . .
O19 Co1 O23 88.2(4) . .
O14 Co1 O23 87.1(3) . .
O6 Co1 O23 95.7(3) 1_665 .
O15 Co2 O12 106.0(4) 1_445 .
O15 Co2 O20 97.2(4) 1_445 .
O12 Co2 O20 138.1(4) . .
O15 Co2 O11 100.6(4) 1_445 1_444
O12 Co2 O11 101.9(4) . 1_444
O20 Co2 O11 107.6(3) . 1_444
O15 Co2 O10 155.4(3) 1_445 1_444
O12 Co2 O10 91.3(4) . 1_444
O20 Co2 O10 80.2(3) . 1_444
O11 Co2 O10 58.0(4) 1_444 1_444
O4 Co3 O2 97.8(5) 1_554 .
O4 Co3 O21 96.6(4) 1_554 .
O2 Co3 O21 95.0(4) . .
O4 Co3 O5 153.5(5) 1_554 1_665
O2 Co3 O5 99.5(4) . 1_665
O21 Co3 O5 101.7(4) . 1_665
O4 Co3 O6 100.2(4) 1_554 1_665
O2 Co3 O6 89.6(3) . 1_665
O21 Co3 O6 161.8(4) . 1_665
O5 Co3 O6 60.1(3) 1_665 1_665
O4 Co3 O22 81.2(5) 1_554 .
O2 Co3 O22 178.6(4) . .
O21 Co3 O22 84.3(4) . .
O5 Co3 O22 81.8(4) 1_665 .
O6 Co3 O22 91.5(4) 1_665 .
O4 Co3 C3 126.7(5) 1_554 1_665
O2 Co3 C3 96.1(4) . 1_665
O21 Co3 C3 133.0(4) . 1_665
O5 Co3 C3 31.3(3) 1_665 1_665
O6 Co3 C3 28.8(3) 1_665 1_665
O22 Co3 C3 85.3(4) . 1_665
C16 O1 Co1 136.4(10) . .
C16 O2 Co3 132.8(9) . .
C11 O3 Co1 141.5(9) . 1_556
C11 O4 Co3 133.3(10) . 1_556
C3 O5 Co3 93.0(8) . 1_445
C3 O6 Co1 155.4(8) . 1_445
C3 O6 Co3 88.4(7) . 1_445
Co1 O6 Co3 108.4(3) 1_445 1_445
C4 O7 C18 118.4(10) . .
C15 O8 C26 114.1(9) . .
C30 O9 C33 119.4(8) . .
C35 O10 Co2 84.2(8) . 1_666
C35 O11 Co2 100.3(10) . 1_666
C53 O12 Co2 105.6(12) . .
C52 O14 Co1 160.5(8) . .
C52 O15 Co2 132.1(9) . 1_665
C65 O16 C64 115.5(9) . .
C51 O17 C60 121.6(9) . .
C55 O18 C57 118.4(8) . .
C4 C1 C2 123.7(14) . .
C4 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C1 C2 C21 116.6(13) . .
C1 C2 H2A 121.7 . .
C21 C2 H2A 121.7 . .
O6 C3 O5 118.4(12) . .
O6 C3 C29 125.0(11) . .
O5 C3 C29 116.6(11) . .
O6 C3 Co3 62.8(7) . 1_445
O5 C3 Co3 55.7(6) . 1_445
C29 C3 Co3 172.0(10) . 1_445
C1 C4 C13 121.6(14) . .
C1 C4 O7 123.6(14) . .
C13 C4 O7 114.6(13) . .
C10 C5 C30 117.4(11) . .
C10 C5 H5A 121.3 . .
C30 C5 H5A 121.3 . .
C15 C6 C22 121.7(12) . .
C15 C6 H6A 119.2 . .
C22 C6 H6A 119.2 . .
C13 C7 C21 122.1(16) . .
C13 C7 H7A 118.9 . .
C21 C7 H7A 118.9 . .
C31 C8 H8A 109.5 . .
C31 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C31 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 C15 120.2(10) . .
C14 C9 H9A 119.9 . .
C15 C9 H9A 119.9 . .
C5 C10 C29 125.0(11) . .
C5 C10 H10A 117.5 . .
C29 C10 H10A 117.5 . .
O3 C11 O4 124.6(13) . .
O3 C11 C21 123.0(15) . .
O4 C11 C21 112.4(15) . .
C22 C12 C14 113.6(12) . .
C22 C12 C16 127.0(13) . .
C14 C12 C16 119.2(14) . .
C4 C13 C7 115.8(16) . .
C4 C13 H13A 122.1 . .
C7 C13 H13A 122.1 . .
C9 C14 C12 125.4(12) . .
C9 C14 H14A 117.3 . .
C12 C14 H14A 117.3 . .
O8 C15 C6 116.3(12) . .
O8 C15 C9 126.3(10) . .
C6 C15 C9 117.0(12) . .
O1 C16 O2 128.4(14) . .
O1 C16 C12 122.6(12) . .
O2 C16 C12 109.0(15) . .
C31 C17 C32 118.7(9) . .
C31 C17 C18 118.2(11) . .
C32 C17 C18 122.7(10) . .
O7 C18 C17 102.8(8) . .
O7 C18 H18A 111.2 . .
C17 C18 H18A 111.2 . .
O7 C18 H18B 111.2 . .
C17 C18 H18B 111.2 . .
H18A C18 H18B 109.1 . .
C32 C19 C27 118.3(9) . .
C32 C19 C26 122.4(9) . .
C27 C19 C26 119.3(9) . .
C27 C20 H20A 109.5 . .
C27 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C27 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C2 C21 C7 120.2(13) . .
C2 C21 C11 119.2(13) . .
C7 C21 C11 120.6(15) . .
C12 C22 C6 121.8(12) . .
C12 C22 H22A 119.1 . .
C6 C22 H22A 119.1 . .
C32 C23 H23A 109.5 . .
C32 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C32 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C30 C24 C25 116.2(10) . .
C30 C24 H24A 121.9 . .
C25 C24 H24A 121.9 . .
C29 C25 C24 123.8(11) . .
C29 C25 H25A 118.1 . .
C24 C25 H25A 118.1 . .
O8 C26 C19 110.2(9) . .
O8 C26 H26A 109.6 . .
C19 C26 H26A 109.6 . .
O8 C26 H26B 109.6 . .
C19 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C28 C27 C19 120.7(9) . .
C28 C27 C20 120.6(9) . .
C19 C27 C20 118.7(9) . .
C27 C28 C31 119.8(9) . .
C27 C28 C33 121.2(9) . .
C31 C28 C33 119.0(9) . .
C25 C29 C10 114.6(10) . .
C25 C29 C3 120.8(12) . .
C10 C29 C3 124.5(11) . .
C24 C30 O9 116.0(10) . .
C24 C30 C5 122.6(10) . .
O9 C30 C5 121.1(11) . .
C17 C31 C28 120.1(10) . .
C17 C31 C8 118.4(9) . .
C28 C31 C8 121.5(9) . .
C19 C32 C17 122.1(9) . .
C19 C32 C23 120.0(11) . .
C17 C32 C23 117.9(10) . .
O9 C33 C28 106.5(8) . .
O9 C33 H33A 110.4 . .
C28 C33 H33A 110.4 . .
O9 C33 H33B 110.4 . .
C28 C33 H33B 110.4 . .
H33A C33 H33B 108.6 . .
C38 C34 C44 120.7(11) . .
C38 C34 H34A 119.6 . .
C44 C34 H34A 119.6 . .
O11 C35 O10 117.6(15) . .
O11 C35 C39 120.2(16) . .
O10 C35 C39 122.1(13) . .
C48 C36 H36A 109.5 . .
C48 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C48 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C44 C37 C46 123.5(12) . .
C44 C37 H37A 118.2 . .
C46 C37 H37A 118.2 . .
C60 C38 C34 118.1(11) . .
C60 C38 H38A 121.0 . .
C34 C38 H38A 121.0 . .
C40 C39 C63 118.7(12) . .
C40 C39 C35 120.7(14) . .
C63 C39 C35 120.4(12) . .
C39 C40 C47 124.6(13) . .
C39 C40 H40A 117.7 . .
C47 C40 H40A 117.7 . .
C55 C41 C59 120.2(11) . .
C55 C41 H41A 119.9 . .
C59 C41 H41A 119.9 . .
C63 C42 C65 128.2(13) . .
C63 C42 H42A 115.9 . .
C65 C42 H42A 115.9 . .
C55 C43 C49 118.9(11) . .
C55 C43 H43A 120.5 . .
C49 C43 H43A 120.5 . .
C37 C44 C34 118.7(11) . .
C37 C44 C52 123.3(12) . .
C34 C44 C52 118.0(12) . .
C58 C45 C66 116.5(10) . .
C58 C45 C56 122.0(11) . .
C66 C45 C56 121.4(10) . .
C60 C46 C37 114.3(11) . .
C60 C46 H46A 122.8 . .
C37 C46 H46A 122.8 . .
C40 C47 C65 118.5(11) . .
C40 C47 H47A 120.8 . .
C65 C47 H47A 120.8 . .
C50 C48 C58 121.2(10) . .
C50 C48 C36 119.3(10) . .
C58 C48 C36 119.5(11) . .
C61 C49 C43 118.8(12) . .
C61 C49 H49A 120.6 . .
C43 C49 H49A 120.6 . .
C48 C50 C62 116.2(9) . .
C48 C50 C64 121.7(10) . .
C62 C50 C64 121.4(9) . .
O17 C51 C66 106.5(9) . .
O17 C51 H51A 110.4 . .
C66 C51 H51A 110.4 . .
O17 C51 H51B 110.4 . .
C66 C51 H51B 110.4 . .
H51A C51 H51B 108.6 . .
O14 C52 O15 120.0(13) . .
O14 C52 C44 124.1(15) . .
O15 C52 C44 115.8(13) . .
O12 C53 O13 120.7(17) . .
O12 C53 C61 132.3(17) . .
O13 C53 C61 106.7(18) . .
C62 C54 H54A 109.5 . .
C62 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C62 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C41 C55 O18 118.4(11) . .
C41 C55 C43 119.8(10) . .
O18 C55 C43 121.5(10) . .
C45 C56 H56A 109.5 . .
C45 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C45 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O18 C57 C58 109.2(9) . .
O18 C57 H57A 109.8 . .
C58 C57 H57A 109.8 . .
O18 C57 H57B 109.8 . .
C58 C57 H57B 109.8 . .
H57A C57 H57B 108.3 . .
C45 C58 C48 122.8(10) . .
C45 C58 C57 118.4(10) . .
C48 C58 C57 118.4(12) . .
C61 C59 C41 121.9(11) . .
C61 C59 H59A 119.0 . .
C41 C59 H59A 119.1 . .
C38 C60 C46 124.6(12) . .
C38 C60 O17 114.8(11) . .
C46 C60 O17 120.6(11) . .
C59 C61 C49 119.7(11) . .
C59 C61 C53 114.8(13) . .
C49 C61 C53 125.5(13) . .
C66 C62 C50 124.7(9) . .
C66 C62 C54 117.9(9) . .
C50 C62 C54 117.3(8) . .
C42 C63 C39 117.3(12) . .
C42 C63 H63A 121.3 . .
C39 C63 H63A 121.3 . .
O16 C64 C50 102.9(8) . .
O16 C64 H64A 111.2 . .
C50 C64 H64A 111.2 . .
O16 C64 H64B 111.2 . .
C50 C64 H64B 111.2 . .
H64A C64 H64B 109.1 . .
O16 C65 C42 132.9(12) . .
O16 C65 C47 114.3(11) . .
C42 C65 C47 112.7(11) . .
C62 C66 C45 118.4(9) . .
C62 C66 C51 123.9(9) . .
C45 C66 C51 117.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.024(9) 1_554
Co1 O1 2.090(10) .
Co1 O19 2.112(9) .
Co1 O14 2.164(9) .
Co1 O6 2.172(9) 1_665
Co1 O23 2.191(10) .
Co2 O15 1.994(9) 1_445
Co2 O12 2.009(11) .
Co2 O20 2.026(8) .
Co2 O11 2.056(9) 1_444
Co2 O10 2.378(9) 1_444
Co3 O4 1.976(13) 1_554
Co3 O2 2.021(9) .
Co3 O21 2.062(8) .
Co3 O5 2.064(8) 1_665
Co3 O6 2.219(7) 1_665
Co3 O22 2.304(15) .
Co3 C3 2.495(13) 1_665
O1 C16 1.145(14) .
O2 C16 1.292(14) .
O3 C11 1.218(16) .
O3 Co1 2.024(9) 1_556
O4 C11 1.266(16) .
O4 Co3 1.976(13) 1_556
O5 C3 1.299(12) .
O5 Co3 2.064(8) 1_445
O6 C3 1.203(12) .
O6 Co1 2.172(9) 1_445
O6 Co3 2.219(7) 1_445
O7 C4 1.378(14) .
O7 C18 1.459(13) .
O8 C15 1.332(13) .
O8 C26 1.444(12) .
O9 C30 1.390(11) .
O9 C33 1.430(11) .
O10 C35 1.288(16) .
O10 Co2 2.378(9) 1_666
O11 C35 1.245(14) .
O11 Co2 2.056(9) 1_666
O12 C53 1.12(2) .
O13 C53 1.278(19) .
O14 C52 1.250(14) .
O15 C52 1.335(15) .
O15 Co2 1.994(9) 1_665
O16 C65 1.309(12) .
O16 C64 1.440(12) .
O17 C51 1.410(12) .
O17 C60 1.435(13) .
O18 C55 1.383(11) .
O18 C57 1.435(12) .
C1 C4 1.348(16) .
C1 C2 1.369(15) .
C1 H1A 0.9300 .
C2 C21 1.370(16) .
C2 H2A 0.9300 .
C3 C29 1.456(16) .
C3 Co3 2.495(13) 1_445
C4 C13 1.371(19) .
C5 C10 1.315(13) .
C5 C30 1.394(14) .
C5 H5A 0.9300 .
C6 C15 1.352(15) .
C6 C22 1.438(17) .
C6 H6A 0.9300 .
C7 C13 1.39(2) .
C7 C21 1.396(18) .
C7 H7A 0.9300 .
C8 C31 1.515(15) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C14 1.355(14) .
C9 C15 1.384(15) .
C9 H9A 0.9300 .
C10 C29 1.394(15) .
C10 H10A 0.9300 .
C11 C21 1.522(17) .
C12 C22 1.360(17) .
C12 C14 1.403(15) .
C12 C16 1.489(19) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C17 C31 1.391(13) .
C17 C32 1.411(15) .
C17 C18 1.520(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C32 1.378(13) .
C19 C27 1.412(13) .
C19 C26 1.496(14) .
C20 C27 1.525(13) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C22 H22A 0.9300 .
C23 C32 1.515(14) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C30 1.352(14) .
C24 C25 1.403(14) .
C24 H24A 0.9300 .
C25 C29 1.362(14) .
C25 H25A 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.391(13) .
C28 C31 1.412(12) .
C28 C33 1.502(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C38 1.372(15) .
C34 C44 1.396(15) .
C34 H34A 0.9300 .
C35 C39 1.508(19) .
C36 C48 1.465(16) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C44 1.346(13) .
C37 C46 1.400(15) .
C37 H37A 0.9300 .
C38 C60 1.354(14) .
C38 H38A 0.9300 .
C39 C40 1.345(16) .
C39 C63 1.413(17) .
C40 C47 1.368(17) .
C40 H40A 0.9300 .
C41 C55 1.356(14) .
C41 C59 1.380(13) .
C41 H41A 0.9300 .
C42 C63 1.352(16) .
C42 C65 1.371(16) .
C42 H42A 0.9300 .
C43 C55 1.424(14) .
C43 C49 1.426(14) .
C43 H43A 0.9300 .
C44 C52 1.456(16) .
C45 C58 1.372(15) .
C45 C66 1.476(14) .
C45 C56 1.503(15) .
C46 C60 1.394(16) .
C46 H46A 0.9300 .
C47 C65 1.498(15) .
C47 H47A 0.9300 .
C48 C50 1.379(14) .
C48 C58 1.410(14) .
C49 C61 1.398(15) .
C49 H49A 0.9300 .
C50 C62 1.416(13) .
C50 C64 1.511(13) .
C51 C66 1.477(14) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C53 C61 1.55(2) .
C54 C62 1.551(12) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.536(15) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C59 C61 1.371(14) .
C59 H59A 0.9300 .
C62 C66 1.359(11) .
C63 H63A 0.9300 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
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 0.146 0.424 1.000 1255 204 ' '
2 0.500 0.000 0.500 296 54 ' '
