#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206819.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_7206819
loop_
_publ_author_name
'Xiong, Shunshun'
'Li, Shujuan'
'Wang, Sujing'
'Wang, Zhiyong'
_publ_section_title
;
 Multi-functional metal--organic frameworks based on H4mdip: Crystal
 structure, photoluminescence, selective ion-exchange and catalysis
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/c1ce05751k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C69 H51 Co4 N7 O18'
_chemical_formula_weight         1501.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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            3
_cell_length_a                   19.8876(4)
_cell_length_b                   19.8876(4)
_cell_length_c                   19.1704(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6566.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19457
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.7831
_exptl_absorpt_correction_T_min  0.7608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11628
_refine_ls_number_restraints     653
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                9029
_reflns_number_total             11628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05751k.txt
_cod_data_source_block           x0477-1
_cod_original_sg_symbol_H-M      P32
_cod_database_code               7206819
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
Co2 Co 0.43357(6) 0.53459(7) 0.32995(6) 0.0315(3) Uani 1 1 d .
Co4 Co -0.10240(6) 0.46324(6) 0.25528(7) 0.0322(3) Uani 1 1 d .
Co3 Co 0.07897(6) 0.56193(6) 0.15883(6) 0.0319(3) Uani 1 1 d .
Co1 Co 0.51805(6) 0.43846(6) 0.42488(6) 0.0310(3) Uani 1 1 d .
O12 O 0.1010(3) 0.5229(4) 0.2507(4) 0.0459(17) Uani 1 1 d .
O10 O 0.3206(3) 0.5046(4) 0.3564(4) 0.0454(17) Uani 1 1 d .
O14 O 0.0200(3) 0.4558(4) 0.6340(4) 0.0477(18) Uani 1 1 d .
O1 O 0.4166(3) 0.4292(3) 0.3767(3) 0.0324(14) Uani 1 1 d .
O18 O -0.0128(3) 0.5698(3) 0.2116(3) 0.0356(15) Uani 1 1 d .
O16 O -0.2944(4) 0.1157(4) 0.4865(4) 0.0491(18) Uani 1 1 d .
O7 O 0.5922(4) 0.4782(4) 0.8260(4) 0.0423(16) Uani 1 1 d .
O17 O -0.3214(3) 0.1860(3) 0.5599(3) 0.0414(16) Uani 1 1 d .
O9 O 0.9103(4) 0.6144(4) 0.6598(4) 0.054(2) Uani 1 1 d .
O5 O 0.6133(4) 0.9094(4) 0.5927(4) 0.055(2) Uani 1 1 d .
O15 O -0.1023(3) 0.4202(3) 0.6678(3) 0.0395(16) Uani 1 1 d .
O8 O 0.8525(4) 0.5311(4) 0.7473(4) 0.053(2) Uani 1 1 d .
O11 O 0.2942(4) 0.4095(4) 0.4328(4) 0.0496(18) Uani 1 1 d .
C11 C 0.0842(5) 0.4314(5) 0.3363(5) 0.033(2) Uani 1 1 d U
C8 C 0.7285(5) 0.5612(5) 0.7475(5) 0.038(2) Uani 1 1 d U
H8 H 0.7240 0.5211 0.7757 0.046 Uiso 1 1 calc R
C9 C 0.1897(5) 0.4213(5) 0.3884(5) 0.032(2) Uani 1 1 d U
O3 O 0.4753(4) 0.5910(3) 0.4243(4) 0.0439(17) Uani 1 1 d .
C10 C 0.1629(5) 0.4566(5) 0.3441(5) 0.032(2) Uani 1 1 d U
H10 H 0.1986 0.4991 0.3182 0.038 Uiso 1 1 calc R
O4 O 0.5266(4) 0.8483(4) 0.5111(4) 0.052(2) Uani 1 1 d .
C6 C 0.7997(5) 0.6621(5) 0.6656(5) 0.035(2) Uani 1 1 d U
H6 H 0.8439 0.6894 0.6383 0.042 Uiso 1 1 calc R
C17 C -0.1645(6) 0.2955(5) 0.5770(5) 0.040(2) Uani 1 1 d U
H17 H -0.1989 0.3033 0.6038 0.048 Uiso 1 1 calc R
C5 C 0.7436(5) 0.6826(5) 0.6631(5) 0.036(2) Uani 1 1 d U
C16 C -0.0844(5) 0.3459(5) 0.5817(5) 0.031(2) Uani 1 1 d U
C7 C 0.7933(5) 0.6017(5) 0.7076(6) 0.040(2) Uani 1 1 d U
C15 C -0.0592(6) 0.2704(5) 0.5000(6) 0.043(3) Uani 1 1 d U
C4 C 0.6606(6) 0.7986(5) 0.5875(5) 0.039(2) Uani 1 1 d U
H4 H 0.6883 0.8426 0.6149 0.047 Uiso 1 1 calc R
C2 C 0.5744(5) 0.6648(5) 0.5088(5) 0.037(2) Uani 1 1 d U
C13 C 0.0574(5) 0.3288(5) 0.4202(5) 0.036(2) Uani 1 1 d U
C12 C 0.0319(5) 0.3651(5) 0.3756(5) 0.039(2) Uani 1 1 d U
H12 H -0.0212 0.3458 0.3709 0.047 Uiso 1 1 calc R
C18 C -0.1920(5) 0.2312(5) 0.5291(5) 0.034(2) Uani 1 1 d U
C14 C 0.1390(5) 0.3585(5) 0.4262(5) 0.034(2) Uani 1 1 d U
H14 H 0.1575 0.3347 0.4561 0.041 Uiso 1 1 calc R
O13 O -0.0195(3) 0.4352(4) 0.2862(4) 0.0485(18) Uani 1 1 d .
C3 C 0.5988(5) 0.7897(5) 0.5501(5) 0.034(2) Uani 1 1 d U
O6 O 0.5456(4) 0.5509(4) 0.7864(4) 0.055(2) Uani 1 1 d .
N5 N 0.1733(5) 0.5635(5) 0.1032(4) 0.0432(19) Uani 1 1 d DU
C041 C -0.0333(5) 0.3325(5) 0.5446(5) 0.036(2) Uani 1 1 d U
H041 H 0.0198 0.3661 0.5497 0.044 Uiso 1 1 calc R
C042 C 0.6693(5) 0.5783(5) 0.7470(5) 0.035(2) Uani 1 1 d U
C043 C 0.5536(6) 0.7231(5) 0.5100(6) 0.047(3) Uani 1 1 d U
H043 H 0.5111 0.7174 0.4849 0.057 Uiso 1 1 calc R
C044 C 0.7525(6) 0.7526(6) 0.6241(6) 0.047(3) Uani 1 1 d U
H04A H 0.7668 0.7944 0.6574 0.057 Uiso 1 1 calc R
H04B H 0.7951 0.7693 0.5915 0.057 Uiso 1 1 calc R
C045 C 0.6387(5) 0.6758(5) 0.5460(5) 0.033(2) Uani 1 1 d U
H045 H 0.6524 0.6374 0.5446 0.040 Uiso 1 1 calc R
C046 C 0.6833(6) 0.7414(6) 0.5851(5) 0.043(2) Uani 1 1 d U
N4 N -0.1926(5) 0.3494(5) 0.2963(5) 0.053(2) Uani 1 1 d U
O2 O 0.5474(4) 0.5419(4) 0.4685(4) 0.054(2) Uani 1 1 d .
C049 C -0.1375(5) 0.2209(5) 0.4892(5) 0.039(2) Uani 1 1 d U
H049 H -0.1545 0.1814 0.4563 0.047 Uiso 1 1 calc R
N2 N 0.6056(6) 0.4323(6) 0.4857(5) 0.072(2) Uani 1 1 d DU
C051 C 0.6788(5) 0.6394(5) 0.7052(5) 0.034(2) Uani 1 1 d U
H051 H 0.6398 0.6522 0.7052 0.041 Uiso 1 1 calc R
C052 C -0.2763(5) 0.1745(5) 0.5254(5) 0.034(2) Uani 1 1 d U
C053 C 0.5774(5) 0.8543(5) 0.5516(5) 0.034(2) Uani 1 1 d U
C054 C -0.0008(5) 0.2549(5) 0.4590(5) 0.038(2) Uani 1 1 d U
H05A H 0.0267 0.2394 0.4910 0.045 Uiso 1 1 calc R
H05B H -0.0286 0.2131 0.4258 0.045 Uiso 1 1 calc R
C055 C 0.5300(5) 0.5954(6) 0.4641(6) 0.044(3) Uani 1 1 d U
C056 C 0.0532(5) 0.4659(6) 0.2876(5) 0.038(2) Uani 1 1 d U
C057 C 0.8581(5) 0.5807(6) 0.7044(6) 0.044(3) Uani 1 1 d U
C058 C 0.2751(5) 0.4468(5) 0.3936(5) 0.034(2) Uani 1 1 d U
C059 C 0.5948(6) 0.5307(5) 0.7916(5) 0.037(2) Uani 1 1 d U
C060 C -0.0538(5) 0.4131(5) 0.6324(5) 0.034(2) Uani 1 1 d U
N1 N 0.3915(5) 0.4800(5) 0.2299(5) 0.055(2) Uani 1 1 d U
N3 N -0.0992(6) 0.5124(5) 0.3560(5) 0.062(3) Uani 1 1 d U
C063 C 0.6709(8) 0.3662(9) 0.5141(7) 0.093(4) Uani 1 1 d DU
H063 H 0.6808 0.3261 0.5040 0.112 Uiso 1 1 calc R
C066 C 0.2289(10) 0.4907(10) 0.0541(7) 0.107(5) Uani 1 1 d DU
H066 H 0.2282 0.4441 0.0469 0.128 Uiso 1 1 calc R
C067 C 0.4251(7) 0.5125(7) 0.1734(7) 0.067(3) Uani 1 1 d U
H067 H 0.4721 0.5586 0.1781 0.080 Uiso 1 1 calc R
C068 C 0.4009(10) 0.4882(10) 0.1048(9) 0.104(5) Uani 1 1 d U
H068 H 0.4267 0.5174 0.0657 0.125 Uiso 1 1 calc R
C072 C 0.7096(10) 0.4160(9) 0.5656(9) 0.109(5) Uani 1 1 d DU
H072 H 0.7463 0.4107 0.5914 0.131 Uiso 1 1 calc R
C073 C -0.1092(8) 0.5733(9) 0.3635(8) 0.089(4) Uani 1 1 d U
H073 H -0.1145 0.5974 0.3240 0.106 Uiso 1 1 calc R
C074 C -0.1034(9) 0.5017(9) 0.4781(9) 0.094(4) Uani 1 1 d U
H074 H -0.0991 0.4773 0.5178 0.113 Uiso 1 1 calc R
C076 C -0.3029(9) 0.2618(9) 0.3584(8) 0.092(4) Uani 1 1 d U
H076 H -0.3453 0.2538 0.3851 0.111 Uiso 1 1 calc R
C077 C -0.1003(8) 0.4755(8) 0.4196(7) 0.074(4) Uani 1 1 d U
H077 H -0.0986 0.4297 0.4177 0.089 Uiso 1 1 calc R
C079 C -0.1847(8) 0.2881(7) 0.2842(7) 0.073(3) Uani 1 1 d U
H079 H -0.1434 0.2956 0.2561 0.087 Uiso 1 1 calc R
C082 C 0.6188(7) 0.3737(8) 0.4776(7) 0.073(4) Uani 1 1 d DU
H082 H 0.5899 0.3359 0.4445 0.088 Uiso 1 1 calc R
C083 C -0.2512(8) 0.3361(9) 0.3321(7) 0.082(4) Uani 1 1 d U
H083 H -0.2604 0.3766 0.3414 0.099 Uiso 1 1 calc R
C084 C 0.3252(8) 0.4090(9) 0.2263(8) 0.087(4) Uani 1 1 d U
H084 H 0.3006 0.3849 0.2677 0.104 Uiso 1 1 calc R
C085 C 0.2935(10) 0.3719(11) 0.1645(9) 0.107(5) Uani 1 1 d U
H085 H 0.2496 0.3227 0.1632 0.128 Uiso 1 1 calc R
C086 C 0.1687(10) 0.4924(10) 0.0891(6) 0.098(5) Uani 1 1 d DU
H086 H 0.1254 0.4464 0.1032 0.118 Uiso 1 1 calc R
C087 C 0.2371(7) 0.6295(8) 0.0857(6) 0.073(4) Uani 1 1 d DU
H087 H 0.2400 0.6765 0.0962 0.087 Uiso 1 1 calc R
C089 C -0.2316(9) 0.2154(10) 0.3092(8) 0.098(4) Uani 1 1 d U
H089 H -0.2219 0.1749 0.3010 0.117 Uiso 1 1 calc R
C090 C 0.6385(8) 0.4767(8) 0.5384(7) 0.085(2) Uani 1 1 d DU
H090 H 0.6232 0.5126 0.5494 0.102 Uiso 1 1 calc R
C091 C -0.1121(11) 0.6028(12) 0.4317(11) 0.131(6) Uani 1 1 d U
H091 H -0.1136 0.6484 0.4377 0.157 Uiso 1 1 calc R
C092 C -0.2915(10) 0.2061(10) 0.3457(8) 0.094(4) Uani 1 1 d U
H092 H -0.3266 0.1570 0.3627 0.113 Uiso 1 1 calc R
C094 C 0.6946(9) 0.4756(9) 0.5804(8) 0.096(3) Uani 1 1 d DU
H094 H 0.7202 0.5118 0.6155 0.115 Uiso 1 1 calc R
C095 C 0.3320(11) 0.4132(11) 0.1015(10) 0.120(6) Uani 1 1 d U
H095 H 0.3119 0.3910 0.0582 0.143 Uiso 1 1 calc R
C096 C -0.1123(11) 0.5601(11) 0.4853(11) 0.124(6) Uani 1 1 d U
H096 H -0.1192 0.5739 0.5300 0.149 Uiso 1 1 calc R
C23 C 0.0154(7) 0.6874(6) -0.0008(6) 0.111(5) Uani 1 1 d GDU
H23 H 0.0074 0.7296 -0.0005 0.134 Uiso 1 1 calc R
C24 C 0.0395(6) 0.6668(5) 0.0596(5) 0.107(5) Uani 1 1 d GDU
H24 H 0.0475 0.6953 0.1003 0.129 Uiso 1 1 calc R
N6 N 0.0514(5) 0.6037(6) 0.0592(4) 0.087(3) Uani 1 1 d GU
C20 C 0.0394(6) 0.5611(5) -0.0017(6) 0.100(5) Uani 1 1 d GDU
H20 H 0.0474 0.5189 -0.0020 0.120 Uiso 1 1 calc R
C21 C 0.0153(7) 0.5816(7) -0.0621(4) 0.142(7) Uani 1 1 d GDU
H21 H 0.0072 0.5531 -0.1028 0.171 Uiso 1 1 calc R
C22 C 0.0033(7) 0.6448(8) -0.0617(5) 0.145(7) Uani 1 1 d GDU
H22 H -0.0128 0.6585 -0.1021 0.174 Uiso 1 1 calc R
C1 C 0.2999(8) 0.6300(8) 0.0518(7) 0.082(4) Uani 1 1 d DU
H1 H 0.3463 0.6762 0.0450 0.099 Uiso 1 1 calc R
C64 C 0.2915(10) 0.5617(10) 0.0294(8) 0.102(5) Uani 1 1 d DU
H64 H 0.3268 0.5613 -0.0022 0.122 Uiso 1 1 calc R
C30 C 0.4073(6) 0.7125(6) 0.2154(5) 0.118(6) Uani 1 1 d GU
H30 H 0.3690 0.7139 0.1886 0.141 Uiso 1 1 calc R
C32 C 0.4781(7) 0.7800(5) 0.2256(6) 0.151(7) Uani 1 1 d GU
H32 H 0.4872 0.8264 0.2057 0.181 Uiso 1 1 calc R
C31 C 0.5354(5) 0.7780(4) 0.2656(6) 0.122(6) Uani 1 1 d GU
H31 H 0.5828 0.8231 0.2724 0.147 Uiso 1 1 calc R
C33 C 0.5219(4) 0.7086(5) 0.2953(4) 0.076(4) Uani 1 1 d GU
H33 H 0.5602 0.7073 0.3221 0.091 Uiso 1 1 calc R
N8 N 0.4511(4) 0.6411(4) 0.2851(4) 0.052(2) Uani 1 1 d GU
C35 C 0.3938(4) 0.6431(5) 0.2451(4) 0.080(4) Uani 1 1 d GU
H35 H 0.3464 0.5980 0.2383 0.096 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
O14 Co2 O3 90.1(3) 2_664 .
O14 Co2 O10 178.2(3) 2_664 .
O3 Co2 O10 91.5(3) . .
O14 Co2 O1 91.0(2) 2_664 .
O3 Co2 O1 89.4(2) . .
O10 Co2 O1 89.9(2) . .
O14 Co2 N8 89.2(3) 2_664 .
O3 Co2 N8 89.5(3) . .
O10 Co2 N8 90.0(3) . .
O1 Co2 N8 178.9(3) . .
O14 Co2 N1 89.5(3) 2_664 .
O3 Co2 N1 177.9(3) . .
O10 Co2 N1 88.9(3) . .
O1 Co2 N1 92.8(3) . .
N8 Co2 N1 88.4(3) . .
O13 Co4 O17 178.6(3) . 2_564
O13 Co4 O7 90.1(3) . 3_564
O17 Co4 O7 91.3(3) 2_564 3_564
O13 Co4 O18 89.9(2) . .
O17 Co4 O18 90.3(2) 2_564 .
O7 Co4 O18 89.7(2) 3_564 .
O13 Co4 N3 91.1(3) . .
O17 Co4 N3 87.5(3) 2_564 .
O7 Co4 N3 175.5(3) 3_564 .
O18 Co4 N3 94.6(3) . .
O13 Co4 N4 88.3(3) . .
O17 Co4 N4 91.6(3) 2_564 .
O7 Co4 N4 87.3(3) 3_564 .
O18 Co4 N4 176.6(3) . .
N3 Co4 N4 88.3(4) . .
O6 Co3 O4 168.0(3) 3_564 2_664
O6 Co3 O12 95.5(3) 3_564 .
O4 Co3 O12 96.4(3) 2_664 .
O6 Co3 N5 89.8(3) 3_564 .
O4 Co3 N5 87.3(3) 2_664 .
O12 Co3 N5 94.7(3) . .
O6 Co3 O18 93.3(2) 3_564 .
O4 Co3 O18 88.9(2) 2_664 .
O12 Co3 O18 88.5(2) . .
N5 Co3 O18 175.3(3) . .
O6 Co3 N6 84.0(3) 3_564 .
O4 Co3 N6 84.2(3) 2_664 .
O12 Co3 N6 178.4(3) . .
N5 Co3 N6 86.8(3) . .
O18 Co3 N6 90.0(3) . .
O2 Co1 O8 159.6(3) . 2_654
O2 Co1 O15 98.7(3) . 2_664
O8 Co1 O15 101.7(3) 2_654 2_664
O2 Co1 O1 92.6(2) . .
O8 Co1 O1 88.0(2) 2_654 .
O15 Co1 O1 91.7(2) 2_664 .
O2 Co1 N2 90.2(3) . .
O8 Co1 N2 86.0(3) 2_654 .
O15 Co1 N2 97.6(3) 2_664 .
O1 Co1 N2 169.8(3) . .
C056 O12 Co3 127.5(6) . .
C058 O10 Co2 125.1(6) . .
C060 O14 Co2 138.1(6) . 3_565
Co1 O1 Co2 114.5(2) . .
Co4 O18 Co3 115.2(3) . .
C059 O7 Co4 128.4(6) . 2_665
C052 O17 Co4 126.1(6) . 3_455
C060 O15 Co1 125.6(6) . 3_565
C057 O8 Co1 129.0(6) . 3_665
C10 C11 C12 116.7(8) . .
C10 C11 C056 124.0(8) . .
C12 C11 C056 119.2(8) . .
C7 C8 C042 121.5(9) . .
C14 C9 C10 120.2(8) . .
C14 C9 C058 117.8(8) . .
C10 C9 C058 121.9(8) . .
C055 O3 Co2 130.3(6) . .
C9 C10 C11 122.4(8) . .
C053 O4 Co3 131.1(6) . 3_565
C5 C6 C7 122.6(8) . .
C16 C17 C18 117.9(9) . .
C6 C5 C051 115.9(8) . .
C6 C5 C044 123.8(9) . .
C051 C5 C044 120.0(8) . .
C041 C16 C17 121.2(8) . .
C041 C16 C060 119.7(8) . .
C17 C16 C060 118.9(8) . .
C8 C7 C6 119.0(8) . .
C8 C7 C057 122.3(9) . .
C6 C7 C057 118.6(8) . .
C041 C15 C049 121.1(9) . .
C041 C15 C054 120.7(8) . .
C049 C15 C054 118.2(9) . .
C3 C4 C046 120.6(9) . .
C045 C2 C043 119.2(8) . .
C045 C2 C055 121.3(7) . .
C043 C2 C055 119.4(8) . .
C12 C13 C14 118.4(8) . .
C12 C13 C054 120.5(8) . .
C14 C13 C054 121.0(8) . .
C13 C12 C11 121.8(8) . .
C049 C18 C17 119.4(8) . .
C049 C18 C052 121.2(8) . .
C17 C18 C052 119.3(8) . .
C9 C14 C13 120.4(8) . .
C056 O13 Co4 138.7(6) . .
C4 C3 C043 121.7(8) . .
C4 C3 C053 119.4(8) . .
C043 C3 C053 118.9(8) . .
C059 O6 Co3 137.3(6) . 2_665
C087 N5 C086 119.7(11) . .
C087 N5 Co3 122.3(8) . .
C086 N5 Co3 117.8(9) . .
C16 C041 C15 121.1(8) . .
C8 C042 C051 117.4(8) . .
C8 C042 C059 121.1(8) . .
C051 C042 C059 121.5(7) . .
C3 C043 C2 118.2(9) . .
C046 C044 C5 116.1(8) . .
C046 C045 C2 122.5(8) . .
C045 C046 C4 117.8(8) . .
C045 C046 C044 121.7(8) . .
C4 C046 C044 120.5(9) . .
C083 N4 C079 115.1(11) . .
C083 N4 Co4 126.8(9) . .
C079 N4 Co4 118.1(8) . .
C055 O2 Co1 139.6(6) . .
C15 C049 C18 119.1(9) . .
C090 N2 C082 116.0(13) . .
C090 N2 Co1 122.5(10) . .
C082 N2 Co1 120.6(9) . .
C042 C051 C5 123.6(8) . .
O17 C052 O16 126.0(8) . .
O17 C052 C18 119.2(8) . .
O16 C052 C18 114.8(8) . .
O4 C053 O5 124.4(8) . .
O4 C053 C3 117.5(8) . .
O5 C053 C3 118.1(8) . .
C13 C054 C15 109.6(7) . .
O2 C055 O3 123.6(9) . .
O2 C055 C2 116.9(8) . .
O3 C055 C2 119.5(8) . .
O13 C056 O12 126.0(9) . .
O13 C056 C11 116.0(8) . .
O12 C056 C11 118.1(8) . .
O8 C057 O9 126.6(8) . .
O8 C057 C7 115.6(8) . .
O9 C057 C7 117.8(9) . .
O11 C058 O10 126.1(8) . .
O11 C058 C9 117.8(8) . .
O10 C058 C9 116.0(8) . .
O7 C059 O6 128.7(9) . .
O7 C059 C042 116.0(8) . .
O6 C059 C042 115.2(8) . .
O15 C060 O14 127.7(8) . .
O15 C060 C16 117.4(8) . .
O14 C060 C16 115.0(8) . .
C067 N1 C084 118.3(11) . .
C067 N1 Co2 122.1(8) . .
C084 N1 Co2 119.6(9) . .
C073 N3 C077 114.1(11) . .
C073 N3 Co4 121.8(9) . .
C077 N3 Co4 123.3(8) . .
C082 C063 C072 120.1(16) . .
C086 C066 C64 118.4(17) . .
N1 C067 C068 128.6(14) . .
C067 C068 C095 112.7(16) . .
C063 C072 C094 119.6(18) . .
N3 C073 C091 121.4(15) . .
C077 C074 C096 122.6(19) . .
C092 C076 C083 119.7(16) . .
C074 C077 N3 123.2(14) . .
N4 C079 C089 125.8(14) . .
C063 C082 N2 123.3(14) . .
N4 C083 C076 122.1(14) . .
N1 C084 C085 123.0(15) . .
C084 C085 C095 116.4(17) . .
C066 C086 N5 119.8(15) . .
N5 C087 C1 121.9(12) . .
C092 C089 C079 115.4(16) . .
N2 C090 C094 125.7(15) . .
C096 C091 C073 115(2) . .
C076 C092 C089 121.9(18) . .
C090 C094 C072 114.4(16) . .
C068 C095 C085 120.8(18) . .
C074 C096 C091 123(2) . .
C24 C23 C22 120.0 . .
C23 C24 N6 120.0 . .
C20 N6 C24 120.0 . .
C20 N6 Co3 119.1(6) . .
C24 N6 Co3 120.7(6) . .
N6 C20 C21 120.0 . .
C22 C21 C20 120.0 . .
C21 C22 C23 120.0 . .
C64 C1 C087 118.4(14) . .
C1 C64 C066 120.1(16) . .
C32 C30 C35 120.0 . .
C30 C32 C31 120.0 . .
C33 C31 C32 120.0 . .
C31 C33 N8 120.0 . .
C35 N8 C33 120.0 . .
C35 N8 Co2 121.2(4) . .
C33 N8 Co2 118.8(4) . .
N8 C35 C30 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O14 2.052(6) 2_664
Co2 O3 2.070(7) .
Co2 O10 2.079(6) .
Co2 O1 2.145(5) .
Co2 N8 2.148(6) .
Co2 N1 2.157(9) .
Co4 O13 2.074(6) .
Co4 O17 2.093(6) 2_564
Co4 O7 2.097(6) 3_564
Co4 O18 2.143(6) .
Co4 N3 2.151(10) .
Co4 N4 2.214(9) .
Co3 O6 2.037(6) 3_564
Co3 O4 2.057(6) 2_664
Co3 O12 2.058(7) .
Co3 N5 2.145(8) .
Co3 O18 2.160(6) .
Co3 N6 2.257(8) .
Co1 O2 2.018(6) .
Co1 O8 2.036(6) 2_654
Co1 O15 2.040(6) 2_664
Co1 O1 2.141(6) .
Co1 N2 2.149(11) .
O12 C056 1.271(11) .
O10 C058 1.269(11) .
O14 C060 1.277(11) .
O14 Co2 2.052(6) 3_565
O16 C052 1.277(11) .
O7 C059 1.213(10) .
O7 Co4 2.097(6) 2_665
O17 C052 1.225(11) .
O17 Co4 2.093(6) 3_455
O9 C057 1.250(11) .
O5 C053 1.245(11) .
O15 C060 1.243(11) .
O15 Co1 2.040(6) 3_565
O8 C057 1.247(12) .
O8 Co1 2.036(6) 3_665
O11 C058 1.241(11) .
C11 C10 1.392(12) .
C11 C12 1.419(13) .
C11 C056 1.465(13) .
C8 C7 1.362(13) .
C8 C042 1.378(12) .
C9 C14 1.356(13) .
C9 C10 1.368(12) .
C9 C058 1.514(12) .
O3 C055 1.295(11) .
O4 C053 1.232(11) .
O4 Co3 2.057(6) 3_565
C6 C5 1.366(13) .
C6 C7 1.399(13) .
C17 C16 1.398(13) .
C17 C18 1.442(13) .
C5 C051 1.394(13) .
C5 C044 1.510(12) .
C16 C041 1.370(13) .
C16 C060 1.514(12) .
C7 C057 1.542(12) .
C15 C041 1.373(13) .
C15 C049 1.380(14) .
C15 C054 1.556(12) .
C4 C3 1.354(13) .
C4 C046 1.419(13) .
C2 C045 1.383(12) .
C2 C043 1.413(12) .
C2 C055 1.484(13) .
C13 C12 1.370(13) .
C13 C14 1.428(13) .
C13 C054 1.533(13) .
C18 C049 1.421(13) .
C18 C052 1.482(13) .
O13 C056 1.258(11) .
C3 C043 1.401(13) .
C3 C053 1.543(12) .
O6 C059 1.233(11) .
O6 Co3 2.037(6) 2_665
N5 C087 1.334(14) .
N5 C086 1.397(17) .
C042 C051 1.387(12) .
C042 C059 1.556(13) .
C044 C046 1.483(13) .
C045 C046 1.376(13) .
N4 C083 1.260(15) .
N4 C079 1.324(15) .
O2 C055 1.275(11) .
N2 C090 1.285(16) .
N2 C082 1.327(16) .
N1 C067 1.267(14) .
N1 C084 1.369(16) .
N3 C073 1.331(17) .
N3 C077 1.416(15) .
C063 C082 1.320(18) .
C063 C072 1.34(2) .
C066 C086 1.39(2) .
C066 C64 1.42(2) .
C067 C068 1.400(19) .
C068 C095 1.44(2) .
C072 C094 1.39(2) .
C073 C091 1.44(2) .
C074 C077 1.251(18) .
C074 C096 1.27(2) .
C076 C092 1.261(19) .
C076 C083 1.41(2) .
C079 C089 1.357(19) .
C084 C085 1.372(19) .
C085 C095 1.45(2) .
C087 C1 1.404(18) .
C089 C092 1.31(2) .
C090 C094 1.385(19) .
C091 C096 1.33(2) .
C23 C24 1.3900 .
C23 C22 1.3900 .
C24 N6 1.3900 .
N6 C20 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C1 C64 1.35(2) .
C30 C32 1.3900 .
C30 C35 1.3900 .
C32 C31 1.3900 .
C31 C33 1.3900 .
C33 N8 1.3900 .
N8 C35 1.3900 .
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 -0.020 1995 250 ' '
