#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:32:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179250 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317022.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_4317022
loop_
_publ_author_name
'Paul M. Barron'
'Curtis A. Wray'
'Chunhua Hu'
'Zhiyong Guo'
'Wonyoung Choe'
_publ_section_title
;
 A Bioinspired Synthetic Approach for Building Metal-Organic Frameworks
 with Accessible Metal Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10217
_journal_page_last               10219
_journal_paper_doi               10.1021/ic101459j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C60 H40 Co3 N6 O10'
_chemical_formula_sum            'C60 H40 Co3 N6 O10'
_chemical_formula_weight         1181.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.562(3)
_cell_length_b                   23.572(3)
_cell_length_c                   27.853(3)
_cell_measurement_reflns_used    5781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.26
_cell_volume                     15470(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77767
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
Disordered, independent solvent molecules were eliminated from the refinement 
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].

R factors before data are squeezed:
_refine_ls_R_factor_all           0.2604 
_refine_ls_R_factor_gt            0.2055 
_refine_ls_wR_factor_ref          0.5181 
_refine_ls_wR_factor_gt           0.4795 

;
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.087
_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     254
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0996
_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)+(0.1750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                4121
_reflns_number_total             7308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101459j_si_002.cif
_cod_data_source_block           c8ch23sq
_cod_database_code               4317022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.46243(6) 0.2500 0.0588(4) Uani 1 4 d SU . .
Co2 Co 0.0000 -0.03813(4) 0.19902(3) 0.0408(3) Uani 1 2 d S . .
O1 O 0.0000 0.0461(2) 0.21045(17) 0.0624(14) Uani 1 2 d S . .
O2 O 0.41452(15) 0.46347(17) 0.21034(14) 0.0676(10) Uani 1 1 d . . .
O3 O 0.0000 0.8773(2) 0.2104(2) 0.0758(18) Uani 1 2 d S . .
N1 N 0.0598(3) 0.4031(3) 0.2500 0.0648(18) Uani 1 2 d S . .
N2 N 0.0623(3) 0.5239(2) 0.2500 0.0526(15) Uani 1 2 d S . .
C1 C 0.0485(4) 0.3435(3) 0.2500 0.071(2) Uani 1 2 d S . .
C2 C 0.1057(4) 0.3159(4) 0.2500 0.094(3) Uani 1 2 d S . .
H2 H 0.1127 0.2771 0.2500 0.113 Uiso 1 2 calc SR . .
C3 C 0.1452(4) 0.3570(4) 0.2500 0.101(3) Uani 1 2 d S . .
H3 H 0.1842 0.3508 0.2500 0.121 Uiso 1 2 calc SR . .
C4 C 0.1184(3) 0.4121(3) 0.2500 0.067(2) Uani 1 2 d S . .
C5 C 0.1455(3) 0.4615(3) 0.2500 0.077(2) Uani 1 2 d SD . .
C6 C 0.1159(3) 0.5161(3) 0.2500 0.073(3) Uani 1 2 d SD . .
C7 C 0.1451(4) 0.5689(4) 0.2500 0.082(3) Uani 1 2 d S . .
H7 H 0.1841 0.5749 0.2500 0.099 Uiso 1 2 calc SR . .
C8 C 0.1040(3) 0.6079(4) 0.2500 0.078(3) Uani 1 2 d S . .
H8 H 0.1081 0.6472 0.2500 0.093 Uiso 1 2 calc SR . .
C9 C 0.0537(3) 0.5772(3) 0.2500 0.0561(19) Uani 1 2 d S . .
C10 C 0.0000 0.3164(3) 0.2500 0.052(3) Uani 1 4 d SD . .
C11 C 0.0000 0.2536(4) 0.2500 0.073(4) Uani 1 4 d SD . .
C12 C 0.0000 0.2242(4) 0.2067(3) 0.105(4) Uani 1 2 d SD . .
H12 H 0.0000 0.2439 0.1778 0.126 Uiso 1 2 calc SR . .
C13 C 0.0000 0.1652(3) 0.2070(3) 0.103(4) Uani 1 2 d SDU . .
H13 H 0.0000 0.1455 0.1781 0.123 Uiso 1 2 calc SR . .
C14 C 0.0000 0.1355(3) 0.2500 0.053(3) Uani 1 4 d SDU . .
C15 C 0.0000 0.0728(3) 0.2500 0.050(2) Uani 1 4 d SD . .
C16 C 0.2083(3) 0.4623(3) 0.2500 0.067(2) Uani 1 2 d SD . .
C17 C 0.2380(2) 0.4652(4) 0.2075(2) 0.101(2) Uani 1 1 d D . .
H17 H 0.2186 0.4666 0.1785 0.121 Uiso 1 1 calc R . .
C18 C 0.2968(2) 0.4658(3) 0.2079(2) 0.0790(18) Uani 1 1 d D . .
H18 H 0.3161 0.4678 0.1788 0.095 Uiso 1 1 calc R . .
C19 C 0.3278(3) 0.4636(3) 0.2500 0.063(2) Uani 1 2 d SD . .
C20 C 0.3903(2) 0.4617(3) 0.2500 0.0566(18) Uani 1 2 d SD . .
C21 C 0.0000 0.6036(4) 0.2500 0.102(4) Uani 1 4 d SDU . .
C22 C 0.0000 0.6675(4) 0.2500 0.090(4) Uani 1 4 d SDU . .
C23 C 0.0000 0.7004(4) 0.2082(5) 0.116(4) Uani 1 2 d S . .
H23 H 0.0000 0.6819 0.1787 0.139 Uiso 1 2 calc SR . .
C24 C 0.0000 0.7591(4) 0.2087(4) 0.089(3) Uani 1 2 d S . .
H24 H 0.0000 0.7782 0.1795 0.107 Uiso 1 2 calc SR . .
C25 C 0.0000 0.7906(4) 0.2500 0.059(3) Uani 1 4 d S . .
C26 C 0.0000 0.8540(4) 0.2500 0.065(3) Uani 1 4 d S . .
N3 N 0.0000 -0.0305(2) 0.1249(2) 0.0561(15) Uani 1 2 d SD . .
C27 C -0.0340(3) -0.0591(4) 0.0946(3) 0.064(3) Uani 0.50 1 d PD . .
C28 C -0.0350(5) -0.0471(5) 0.0455(3) 0.087(4) Uani 0.50 1 d PDU . .
H28 H -0.0594 -0.0670 0.0254 0.105 Uiso 0.50 1 calc PR . .
C29 C 0.0000 -0.0059(3) 0.0268(3) 0.062(2) Uani 1 2 d SDU . .
C30 C 0.0298(5) 0.0263(5) 0.0593(3) 0.095(4) Uani 0.50 1 d PDU . .
H30 H 0.0492 0.0584 0.0489 0.114 Uiso 0.50 1 calc PR . .
C31 C 0.0312(5) 0.0116(5) 0.1072(4) 0.088(4) Uani 0.50 1 d PD . .
H31 H 0.0546 0.0319 0.1278 0.106 Uiso 0.50 1 calc PR . .
C32 C -0.0720(6) -0.1069(6) 0.1121(5) 0.105(5) Uani 0.50 1 d PD . .
H32A H -0.0684 -0.1106 0.1463 0.158 Uiso 0.50 1 calc PR . .
H32B H -0.0608 -0.1418 0.0970 0.158 Uiso 0.50 1 calc PR . .
H32C H -0.1107 -0.0985 0.1041 0.158 Uiso 0.50 1 calc PR . .
O4 O 0.0000 0.4601(4) 0.1729(3) 0.145(3) Uani 1 2 d SDU . .
H4A H 0.0000 0.4270 0.1563 0.174 Uiso 1 2 d SRD . .
H4B H 0.0000 0.4922 0.1555 0.174 Uiso 1 2 d SRD . .
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
_geom_angle_publ_flag
N1 Co1 N1 90.4(4) 11 . ?
N1 Co1 N2 89.4(2) 11 11 ?
N1 Co1 N2 179.8(2) . 11 ?
N1 Co1 N2 179.8(2) 11 . ?
N1 Co1 N2 89.4(2) . . ?
N2 Co1 N2 90.8(3) 11 . ?
N1 Co1 O4 88.96(17) 11 . ?
N1 Co1 O4 88.96(17) . . ?
N2 Co1 O4 91.04(17) 11 . ?
N2 Co1 O4 91.04(17) . . ?
N1 Co1 O4 88.96(17) 11 10_556 ?
N1 Co1 O4 88.96(17) . 10_556 ?
N2 Co1 O4 91.03(17) 11 10_556 ?
N2 Co1 O4 91.03(17) . 10_556 ?
O4 Co1 O4 177.1(5) . 10_556 ?
O1 Co2 O3 161.8(2) . 1_545 ?
O1 Co2 O2 87.55(12) . 15_545 ?
O3 Co2 O2 89.65(12) 1_545 15_545 ?
O1 Co2 O2 87.55(12) . 5_445 ?
O3 Co2 O2 89.65(12) 1_545 5_445 ?
O2 Co2 O2 162.1(2) 15_545 5_445 ?
O1 Co2 N3 94.1(2) . . ?
O3 Co2 N3 104.0(2) 1_545 . ?
O2 Co2 N3 98.77(11) 15_545 . ?
O2 Co2 N3 98.77(11) 5_445 . ?
O1 Co2 Co2 80.90(14) . 10_556 ?
O3 Co2 Co2 80.94(17) 1_545 10_556 ?
O2 Co2 Co2 81.10(11) 15_545 10_556 ?
O2 Co2 Co2 81.10(11) 5_445 10_556 ?
N3 Co2 Co2 175.04(15) . 10_556 ?
C15 O1 Co2 128.8(4) . . ?
C20 O2 Co2 126.1(4) . 5 ?
C26 O3 Co2 125.5(6) . 1_565 ?
C4 N1 C1 109.5(6) . . ?
C4 N1 Co1 126.4(5) . . ?
C1 N1 Co1 124.1(5) . . ?
C9 N2 C6 107.5(6) . . ?
C9 N2 Co1 125.4(5) . . ?
C6 N2 Co1 127.1(5) . . ?
C10 C1 N1 129.9(7) . . ?
C10 C1 C2 125.0(7) . . ?
N1 C1 C2 105.1(7) . . ?
C3 C2 C1 108.1(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 110.2(9) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
C5 C4 N1 127.6(7) . . ?
C5 C4 C3 125.3(8) . . ?
N1 C4 C3 107.1(7) . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 C16 119.6(7) . . ?
C6 C5 C16 117.7(7) . . ?
N2 C6 C7 110.6(7) . . ?
N2 C6 C5 126.8(7) . . ?
C7 C6 C5 122.7(7) . . ?
C8 C7 C6 104.6(8) . . ?
C8 C7 H7 127.7 . . ?
C6 C7 H7 127.7 . . ?
C7 C8 C9 105.0(7) . . ?
C7 C8 H8 127.5 . . ?
C9 C8 H8 127.5 . . ?
N2 C9 C8 112.2(7) . . ?
N2 C9 C21 125.4(7) . . ?
C8 C9 C21 122.3(7) . . ?
C1 C10 C1 121.6(9) 11 . ?
C1 C10 C11 119.2(5) 11 . ?
C1 C10 C11 119.2(5) . . ?
C12 C11 C12 120.3(10) 10_556 . ?
C12 C11 C10 119.9(5) 10_556 . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 119.5(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.6(9) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C13 119.4(9) 10_556 . ?
C13 C14 C15 120.3(5) 10_556 . ?
C13 C14 C15 120.3(5) . . ?
O1 C15 O1 120.7(7) 10_556 . ?
O1 C15 C14 119.6(4) 10_556 . ?
O1 C15 C14 119.7(4) . . ?
C17 C16 C17 118.4(8) 10_556 . ?
C17 C16 C5 120.7(4) 10_556 . ?
C17 C16 C5 120.7(4) . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 122.3(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C18 116.1(7) . 10_556 ?
C18 C19 C20 121.9(3) . . ?
C18 C19 C20 121.9(3) 10_556 . ?
O2 C20 O2 125.3(6) . 10_556 ?
O2 C20 C19 117.2(3) . . ?
O2 C20 C19 117.2(3) 10_556 . ?
C9 C21 C9 127.6(9) 11 . ?
C9 C21 C22 116.2(5) 11 . ?
C9 C21 C22 116.2(5) . . ?
C23 C22 C23 112.8(11) 10_556 . ?
C23 C22 C21 123.6(6) 10_556 . ?
C23 C22 C21 123.6(6) . . ?
C24 C23 C22 123.0(11) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C25 C24 C23 123.5(10) . . ?
C25 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C24 C25 C24 114.3(11) . 10_556 ?
C24 C25 C26 122.9(5) . . ?
C24 C25 C26 122.9(5) 10_556 . ?
O3 C26 O3 127.1(10) . 10_556 ?
O3 C26 C25 116.4(5) . . ?
O3 C26 C25 116.4(5) 10_556 . ?
C31 N3 C31 67.0(11) . 11 ?
C31 N3 C27 118.1(8) . . ?
C31 N3 C27 79.2(7) 11 . ?
C31 N3 C27 79.2(7) . 11 ?
C31 N3 C27 118.1(8) 11 11 ?
C27 N3 C27 73.2(8) . 11 ?
C31 N3 Co2 115.7(6) . . ?
C31 N3 Co2 115.7(6) 11 . ?
C27 N3 Co2 125.6(5) . . ?
C27 N3 Co2 125.6(5) 11 . ?
N3 C27 C28 121.5(8) . . ?
N3 C27 C32 121.5(8) . . ?
C28 C27 C32 117.0(8) . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C30 61.4(12) . 11 ?
C30 C29 C28 116.5(9) . . ?
C30 C29 C28 80.5(8) 11 . ?
C30 C29 C28 80.5(8) . 11 ?
C30 C29 C28 116.5(9) 11 11 ?
C28 C29 C28 73.6(11) . 11 ?
C30 C29 C29 123.1(8) . 9 ?
C30 C29 C29 123.1(8) 11 9 ?
C28 C29 C29 120.0(7) . 9 ?
C28 C29 C29 120.0(7) 11 9 ?
C29 C30 C31 120.7(10) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
N3 C31 C30 122.2(11) . . ?
N3 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Co1 O4 H4A 122.1 . . ?
Co1 O4 H4B 121.1 . . ?
H4A O4 H4B 116.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.986(6) 11 ?
Co1 N1 1.986(6) . ?
Co1 N2 2.062(6) 11 ?
Co1 N2 2.062(6) . ?
Co1 O4 2.149(9) . ?
Co1 O4 2.149(9) 10_556 ?
Co2 O1 2.012(5) . ?
Co2 O3 2.019(6) 1_545 ?
Co2 O2 2.039(4) 15_545 ?
Co2 O2 2.039(4) 5_445 ?
Co2 N3 2.072(6) . ?
Co2 Co2 2.8399(17) 10_556 ?
O1 C15 1.268(6) . ?
O2 C20 1.244(4) . ?
O2 Co2 2.039(4) 5 ?
O3 C26 1.231(6) . ?
N1 C4 1.397(9) . ?
N1 C1 1.429(9) . ?
N2 C9 1.272(8) . ?
N2 C6 1.277(9) . ?
C1 C10 1.310(9) . ?
C1 C2 1.495(11) . ?
C2 C3 1.343(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.445(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.328(11) . ?
C5 C6 1.463(7) . ?
C5 C16 1.478(10) . ?
C6 C7 1.422(11) . ?
C7 C8 1.337(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(10) . ?
C8 H8 0.9300 . ?
C9 C21 1.409(8) . ?
C10 C1 1.310(9) 11 ?
C10 C11 1.480(7) . ?
C11 C12 1.390(6) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.480(7) . ?
C15 O1 1.268(6) 10_556 ?
C16 C17 1.377(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.474(6) . ?
C20 O2 1.244(4) 10_556 ?
C21 C9 1.409(8) 11 ?
C21 C22 1.507(7) . ?
C22 C23 1.399(13) . ?
C23 C24 1.385(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.495(13) . ?
C26 O3 1.231(6) 10_556 ?
N3 C31 1.330(7) . ?
N3 C31 1.330(7) 11 ?
N3 C27 1.343(6) . ?
N3 C27 1.343(6) 11 ?
C27 C28 1.398(7) . ?
C27 C32 1.519(7) . ?
C28 C29 1.376(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(7) . ?
C29 C30 1.374(7) 11 ?
C29 C28 1.376(7) 11 ?
C29 C29 1.521(15) 9 ?
C30 C31 1.377(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O4 H4A 0.9055 . ?
O4 H4B 0.8992 . ?
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
1 -0.006 0.172 0.012 11111.1 2597.2
