#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:17:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180176 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/72/7107200.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_7107200
loop_
_publ_author_name
'Jinhee Park'
'Jian-Rong Li'
'E. Carolina Sanudo'
'Daqiang Yuan'
'Hong-Cai Zhou'
_publ_section_title
;
 A porous metal-organic framework with helical chain building units
 exhibiting facile transition from micro- to meso-porosity
;
_journal_name_full               Chem.Commun.
_journal_page_first              883
_journal_paper_doi               10.1039/c1cc16261f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C30 H26 Co3 N2 O12'
_chemical_formula_sum            'C30 H26 Co3 N2 O12'
_chemical_formula_weight         783.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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            6
_cell_length_a                   24.65(2)
_cell_length_b                   24.65(2)
_cell_length_c                   19.730(19)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6885
_cell_measurement_theta_min      2.2705
_cell_volume                     10382(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            125711
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         16690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                15571
_reflns_number_total             16690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16261f.txt
_cod_data_source_block           PCN-121
_cod_original_cell_volume        10384(16)
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7107200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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 0.196352(7) 0.160060(7) 0.945292(8) 0.01582(3) Uani 1 1 d .
Co2 Co 0.213978(7) 0.109322(7) 0.788563(8) 0.01688(4) Uani 1 1 d .
Co3 Co 0.332072(7) 0.243428(7) 0.885045(8) 0.01869(4) Uani 1 1 d .
O1 O 0.25434(3) 0.15796(3) 0.87331(3) 0.00763(13) Uani 1 1 d .
H1A H 0.2561 0.1273 0.8908 0.011 Uiso 1 1 d R
O2 O 0.38360(4) 0.20919(4) 0.83305(5) 0.0343(2) Uani 1 1 d .
H2E H 0.3672 0.1818 0.8019 0.051 Uiso 1 1 d R
H2F H 0.4177 0.2110 0.8446 0.051 Uiso 1 1 d R
O3 O 0.13724(4) 0.12136(4) 0.78994(4) 0.02380(18) Uani 1 1 d .
O4 O 0.13493(4) 0.17355(4) 0.88108(4) 0.01857(17) Uani 1 1 d .
O5 O 0.13760(4) 0.16536(4) 1.01670(4) 0.01794(16) Uani 1 1 d .
O6 O 0.07167(4) 0.13825(4) 1.10415(4) 0.02200(18) Uani 1 1 d .
O7 O 0.29355(4) 0.09825(4) 0.77971(5) 0.02475(18) Uani 1 1 d .
O8 O 0.25721(4) -0.00366(4) 0.76763(4) 0.02098(18) Uani 1 1 d .
O9 O 0.34860(4) 0.21496(4) 0.97573(5) 0.0265(2) Uani 1 1 d .
O10 O 0.25208(4) 0.15289(4) 1.01775(4) 0.02319(19) Uani 1 1 d .
O11 O 0.27315(4) -0.04269(4) 1.62857(4) 0.0263(2) Uani 1 1 d .
O12 O 0.18849(4) -0.07423(4) 1.56234(4) 0.0273(2) Uani 1 1 d .
N1 N 0.38367(6) 0.07673(8) 1.28852(7) 0.0533(4) Uani 1 1 d .
N2 N 0.66987(5) 0.08257(5) 1.23747(6) 0.0267(2) Uani 1 1 d .
C1 C 0.11323(6) 0.14592(6) 0.82482(7) 0.0239(3) Uani 1 1 d .
C2 C 0.05293(8) 0.14034(10) 0.80018(9) 0.0514(5) Uani 1 1 d .
H2A H 0.0178 0.0994 0.8133 0.077 Uiso 1 1 calc R
H2B H 0.0542 0.1444 0.7507 0.077 Uiso 1 1 calc R
H2C H 0.0475 0.1736 0.8205 0.077 Uiso 1 1 calc R
C3 C 0.11060(6) 0.13266(6) 1.06917(6) 0.0195(2) Uani 1 1 d .
C4 C 0.12492(9) 0.08253(8) 1.09147(8) 0.0446(4) Uani 1 1 d .
H4A H 0.0927 0.0418 1.0739 0.067 Uiso 1 1 calc R
H4B H 0.1254 0.0811 1.1411 0.067 Uiso 1 1 calc R
H4C H 0.1660 0.0922 1.0738 0.067 Uiso 1 1 calc R
C5 C 0.30056(6) 0.05248(6) 0.76758(6) 0.0246(3) Uani 1 1 d .
C6 C 0.36605(7) 0.06553(8) 0.75052(10) 0.0453(4) Uani 1 1 d .
H6A H 0.3952 0.1108 0.7513 0.068 Uiso 1 1 calc R
H6B H 0.3660 0.0491 0.7053 0.068 Uiso 1 1 calc R
H6C H 0.3793 0.0451 0.7840 0.068 Uiso 1 1 calc R
C7 C 0.31011(6) 0.17704(6) 1.01866(6) 0.0234(3) Uani 1 1 d .
C8 C 0.33866(7) 0.15984(7) 1.07620(7) 0.0316(3) Uani 1 1 d .
C9 C 0.40239(8) 0.18689(10) 1.08228(9) 0.0575(5) Uani 1 1 d .
H9 H 0.4290 0.2184 1.0511 0.069 Uiso 1 1 calc R
C10 C 0.42804(8) 0.16886(12) 1.13297(10) 0.0781(8) Uani 1 1 d .
H10 H 0.4723 0.1886 1.1370 0.094 Uiso 1 1 calc R
C11 C 0.39041(7) 0.12219(10) 1.17844(9) 0.0517(5) Uani 1 1 d .
C12 C 0.32646(7) 0.09637(10) 1.17402(9) 0.0497(5) Uani 1 1 d .
H12 H 0.2998 0.0656 1.2059 0.060 Uiso 1 1 calc R
C13 C 0.30116(7) 0.11536(8) 1.12304(8) 0.0410(4) Uani 1 1 d .
H13 H 0.2570 0.0973 1.1203 0.049 Uiso 1 1 calc R
C14 C 0.41748(8) 0.10040(11) 1.23219(9) 0.0573(6) Uani 1 1 d .
C15 C 0.47450(8) 0.10263(10) 1.22197(9) 0.0568(6) Uani 1 1 d .
H15 H 0.4974 0.1195 1.1813 0.068 Uiso 1 1 calc R
C16 C 0.49740(8) 0.07980(10) 1.27211(8) 0.0510(5) Uani 1 1 d .
C17 C 0.46365(7) 0.05677(9) 1.33095(8) 0.0464(4) Uani 1 1 d .
H17 H 0.4793 0.0428 1.3669 0.056 Uiso 1 1 calc R
C18 C 0.40541(7) 0.05419(10) 1.33707(8) 0.0502(5) Uani 1 1 d .
C19 C 0.36571(7) 0.02809(9) 1.39802(8) 0.0421(4) Uani 1 1 d .
C20 C 0.39094(7) 0.03222(9) 1.46234(8) 0.0449(4) Uani 1 1 d .
H20 H 0.4351 0.0523 1.4677 0.054 Uiso 1 1 calc R
C21 C 0.35306(7) 0.00779(8) 1.51788(7) 0.0389(4) Uani 1 1 d .
H21 H 0.3711 0.0107 1.5612 0.047 Uiso 1 1 calc R
C22 C 0.28779(6) -0.02155(7) 1.51115(7) 0.0298(3) Uani 1 1 d .
C23 C 0.26252(7) -0.02538(9) 1.44734(8) 0.0442(4) Uani 1 1 d .
H23 H 0.2183 -0.0454 1.4422 0.053 Uiso 1 1 calc R
C24 C 0.30062(7) -0.00048(10) 1.39103(8) 0.0490(5) Uani 1 1 d .
H24 H 0.2826 -0.0028 1.3478 0.059 Uiso 1 1 calc R
C25 C 0.24618(6) -0.04766(6) 1.57306(6) 0.0232(3) Uani 1 1 d .
C26 C 0.55697(7) 0.08046(9) 1.26055(8) 0.0413(4) Uani 1 1 d .
C27 C 0.57841(8) 0.08116(11) 1.19544(8) 0.0545(5) Uani 1 1 d .
H27 H 0.5545 0.0807 1.1575 0.065 Uiso 1 1 calc R
C28 C 0.63536(7) 0.08259(9) 1.18572(8) 0.0431(4) Uani 1 1 d .
H28 H 0.6498 0.0836 1.1408 0.052 Uiso 1 1 calc R
C29 C 0.64897(7) 0.08136(8) 1.30014(7) 0.0361(3) Uani 1 1 d .
H29 H 0.6736 0.0816 1.3372 0.043 Uiso 1 1 calc R
C30 C 0.59352(7) 0.07983(9) 1.31373(7) 0.0415(4) Uani 1 1 d .
H30 H 0.5803 0.0784 1.3593 0.050 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
O6 Co1 O1 91.38(3) 6_554 .
O6 Co1 O10 94.49(4) 6_554 .
O1 Co1 O10 88.57(3) . .
O6 Co1 O5 90.26(3) 6_554 .
O1 Co1 O5 177.69(3) . .
O10 Co1 O5 92.92(8) . .
O6 Co1 O8 169.40(4) 6_554 2
O1 Co1 O8 79.49(3) . 2
O10 Co1 O8 90.70(4) . 2
O5 Co1 O8 98.72(3) . 2
O6 Co1 O4 88.78(3) 6_554 .
O1 Co1 O4 98.77(3) . .
O10 Co1 O4 171.90(3) . .
O5 Co1 O4 79.63(8) . .
O8 Co1 O4 87.31(3) 2 .
O1 Co2 O3 96.88(3) . .
O1 Co2 O12 91.66(7) . 2_554
O3 Co2 O12 90.78(4) . 2_554
O1 Co2 O4 163.96(3) . 6_554
O3 Co2 O4 92.28(3) . 6_554
O12 Co2 O4 101.39(8) 2_554 6_554
O1 Co2 O7 86.06(3) . .
O3 Co2 O7 175.96(4) . .
O12 Co2 O7 86.35(4) 2_554 .
O4 Co2 O7 85.51(3) 6_554 .
O1 Co2 O5 88.08(7) . 6_554
O3 Co2 O5 90.27(3) . 6_554
O12 Co2 O5 178.95(4) 2_554 6_554
O4 Co2 O5 78.71(8) 6_554 6_554
O7 Co2 O5 92.61(3) . 6_554
O1 Co3 O11 91.20(3) . 2_554
O1 Co3 O9 89.44(4) . .
O11 Co3 O9 179.08(4) 2_554 .
O1 Co3 N2 176.06(4) . 5_664
O11 Co3 N2 92.65(4) 2_554 5_664
O9 Co3 N2 86.71(5) . 5_664
O1 Co3 O2 88.51(3) . .
O11 Co3 O2 89.24(7) 2_554 .
O9 Co3 O2 91.44(7) . .
N2 Co3 O2 92.38(4) 5_664 .
O1 Co3 O8 78.27(3) . 2
O11 Co3 O8 90.77(7) 2_554 2
O9 Co3 O8 88.71(7) . 2
N2 Co3 O8 100.83(4) 5_664 2
O2 Co3 O8 166.78(3) . 2
Co2 O1 Co3 130.03(4) . .
Co2 O1 Co1 116.87(6) . .
Co3 O1 Co1 101.80(4) . .
Co2 O1 H1A 92.2 . .
Co3 O1 H1A 115.7 . .
Co1 O1 H1A 95.0 . .
Co3 O2 H2E 121.7 . .
Co3 O2 H2F 128.7 . .
H2E O2 H2F 107.6 . .
C1 O3 Co2 140.64(9) . .
C1 O4 Co2 134.90(9) . 2
C1 O4 Co1 125.36(8) . .
Co2 O4 Co1 96.25(8) 2 .
C3 O5 Co1 132.25(8) . .
C3 O5 Co2 126.30(8) . 2
Co1 O5 Co2 97.10(7) . 2
C3 O6 Co1 138.65(8) . 2
C5 O7 Co2 133.50(8) . .
C5 O8 Co1 126.49(8) . 6_554
C5 O8 Co3 134.22(8) . 6_554
Co1 O8 Co3 94.44(3) 6_554 6_554
C7 O9 Co3 129.56(9) . .
C7 O10 Co1 128.91(9) . .
C25 O11 Co3 132.90(9) . 6
C25 O12 Co2 135.45(9) . 6
C14 N1 C18 118.84(13) . .
C28 N2 C29 118.15(13) . .
C28 N2 Co3 119.40(10) . 3_655
C29 N2 Co3 122.38(9) . 3_655
O3 C1 O4 124.60(12) . .
O3 C1 C2 117.75(13) . .
O4 C1 C2 117.59(12) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O6 C3 O5 124.57(11) . .
O6 C3 C4 115.97(12) . .
O5 C3 C4 119.46(11) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O7 C5 O8 124.77(11) . .
O7 C5 C6 117.68(12) . .
O8 C5 C6 117.54(12) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O10 C7 O9 126.93(12) . .
O10 C7 C8 117.64(11) . .
O9 C7 C8 115.43(12) . .
C9 C8 C13 118.56(13) . .
C9 C8 C7 120.86(13) . .
C13 C8 C7 120.57(13) . .
C10 C9 C8 120.56(16) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 121.03(16) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 118.64(14) . .
C12 C11 C14 119.63(15) . .
C10 C11 C14 121.72(15) . .
C11 C12 C13 119.71(15) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C8 C13 C12 121.39(14) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
N1 C14 C15 122.30(14) . .
N1 C14 C11 117.13(14) . .
C15 C14 C11 120.52(14) . .
C16 C15 C14 119.14(15) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 118.93(14) . .
C17 C16 C26 121.85(13) . .
C15 C16 C26 119.22(14) . .
C16 C17 C18 118.90(13) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N1 C18 C17 121.80(14) . .
N1 C18 C19 116.41(14) . .
C17 C18 C19 121.77(13) . .
C20 C19 C24 118.91(13) . .
C20 C19 C18 122.29(15) . .
C24 C19 C18 118.78(14) . .
C21 C20 C19 121.03(15) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 120.37(14) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 118.79(13) . .
C23 C22 C25 121.14(13) . .
C21 C22 C25 120.07(13) . .
C24 C23 C22 121.08(14) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 119.80(14) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
O12 C25 O11 127.35(11) . .
O12 C25 C22 115.91(12) . .
O11 C25 C22 116.66(12) . .
C27 C26 C30 117.07(14) . .
C27 C26 C16 120.91(13) . .
C30 C26 C16 122.01(14) . .
C26 C27 C28 119.92(14) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
N2 C28 C27 121.93(14) . .
N2 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
N2 C29 C30 123.29(13) . .
N2 C29 H29 118.4 . .
C30 C29 H29 118.4 . .
C29 C30 C26 119.62(14) . .
C29 C30 H30 120.2 . .
C26 C30 H30 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.0211(19) 6_554
Co1 O1 2.0341(15) .
Co1 O10 2.0506(15) .
Co1 O5 2.0710(15) .
Co1 O8 2.122(2) 2
Co1 O4 2.1241(16) .
Co2 O1 2.0075(16) .
Co2 O3 2.0564(19) .
Co2 O12 2.0708(16) 2_554
Co2 O4 2.1059(16) 6_554
Co2 O7 2.119(2) .
Co2 O5 2.1307(16) 6_554
Co3 O1 2.0316(18) .
Co3 O11 2.0322(18) 2_554
Co3 O9 2.0359(18) .
Co3 N2 2.101(2) 5_664
Co3 O2 2.1096(17) .
Co3 O8 2.1763(17) 2
O1 H1A 0.8502 .
O2 H2E 0.8500 .
O2 H2F 0.8513 .
O3 C1 1.2447(17) .
O4 C1 1.2718(18) .
O4 Co2 2.1058(16) 2
O5 C3 1.2760(17) .
O5 Co2 2.1306(16) 2
O6 C3 1.2444(17) .
O6 Co1 2.0211(19) 2
O7 C5 1.2470(18) .
O8 C5 1.2564(19) .
O8 Co1 2.122(2) 6_554
O8 Co3 2.1765(17) 6_554
O9 C7 1.2668(17) .
O10 C7 1.2450(18) .
O11 C25 1.2550(18) .
O11 Co3 2.0323(18) 6
O12 C25 1.2510(18) .
O12 Co2 2.0708(16) 6
N1 C14 1.336(2) .
N1 C18 1.346(2) .
N2 C28 1.329(2) .
N2 C29 1.334(2) .
N2 Co3 2.101(2) 3_655
C1 C2 1.504(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.510(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.518(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.504(2) .
C8 C9 1.371(2) .
C8 C13 1.378(2) .
C9 C10 1.371(2) .
C9 H9 0.9500 .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 C12 1.376(2) .
C11 C14 1.489(2) .
C12 C13 1.383(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.394(2) .
C15 C16 1.390(2) .
C15 H15 0.9500 .
C16 C17 1.375(2) .
C16 C26 1.478(2) .
C17 C18 1.410(2) .
C17 H17 0.9500 .
C18 C19 1.479(2) .
C19 C20 1.394(2) .
C19 C24 1.400(2) .
C20 C21 1.369(2) .
C20 H20 0.9500 .
C21 C22 1.402(2) .
C21 H21 0.9500 .
C22 C23 1.387(2) .
C22 C25 1.516(2) .
C23 C24 1.384(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C26 C27 1.386(3) .
C26 C30 1.388(2) .
C27 C28 1.400(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.375(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
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 -0.039 0.717 0.021 6708 1437 ' '
