#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:10:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178986 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/09/4120998.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_4120998
loop_
_publ_author_name
'Kamal Kumar Bisht'
'Eringathodi Suresh'
_publ_section_title
;
 Spontaneous Resolution to Absolute Chiral Induction: Pseudo-Kagomé Type
 Homochiral Zn(II)/Co(II) Coordination Polymers with Achiral Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15690
_journal_page_last               15693
_journal_paper_doi               10.1021/ja4075369
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C24 H34 Co2 N8 O15 S2'
_chemical_formula_weight         856.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 102.553(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.881(4)
_cell_length_b                   9.3128(13)
_cell_length_c                   15.675(2)
_cell_measurement_reflns_used    6610
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.58
_cell_volume                     4257.7(10)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFARCTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12040
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7874
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0400
_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                7349
_reflns_number_total             7874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4075369_si_002_3.cif
_cod_data_source_block           cowacm_Complex3(P)
_cod_original_cell_volume        4257.8(10)
_cod_database_code               4120998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.724002(12) 0.49194(5) 0.87921(2) 0.01549(10) Uani 1 1 d .
Co2 Co 0.738232(12) 0.48895(4) 0.37953(2) 0.01636(10) Uani 1 1 d .
S1 S 0.77111(2) 0.82989(8) 0.91540(4) 0.01605(15) Uani 1 1 d .
S2 S 0.78436(2) 0.81254(8) 0.43975(4) 0.01662(15) Uani 1 1 d .
N1 N 0.79006(9) 0.3968(3) 0.88915(17) 0.0185(5) Uani 1 1 d .
N2 N 0.95178(10) 0.2641(4) 0.8750(2) 0.0330(7) Uani 1 1 d .
N3 N 0.99086(10) 0.1772(4) 0.8797(2) 0.0347(7) Uani 1 1 d .
N4 N 1.15626(9) 0.0729(3) 0.86935(17) 0.0198(5) Uani 1 1 d .
N5 N 0.80565(9) 0.3950(3) 0.39800(17) 0.0215(6) Uani 1 1 d .
N6 N 0.96489(10) 0.2559(4) 0.3711(2) 0.0360(7) Uani 1 1 d .
N7 N 1.00391(10) 0.1697(4) 0.3733(2) 0.0364(8) Uani 1 1 d .
N8 N 1.16908(9) 0.0705(3) 0.35779(17) 0.0214(6) Uani 1 1 d .
O1 O 0.75842(7) 0.6823(2) 0.93596(13) 0.0182(4) Uani 1 1 d .
O2 O 0.78168(8) 0.9138(2) 0.99682(14) 0.0227(5) Uani 1 1 d .
O3 O 0.81147(7) 0.8256(3) 0.87655(13) 0.0223(5) Uani 1 1 d .
O4 O 0.73261(8) 0.8974(3) 0.85220(15) 0.0247(5) Uani 1 1 d .
O5 O 0.69500(7) 0.3029(3) 0.81617(14) 0.0223(5) Uani 1 1 d D
O6 O 0.72330(8) 0.5756(3) 0.75428(14) 0.0231(5) Uani 1 1 d D
O7 O 0.76725(8) 0.6670(2) 0.45322(14) 0.0235(5) Uani 1 1 d .
O8 O 0.76992(8) 0.9112(3) 0.50152(15) 0.0289(5) Uani 1 1 d .
O9 O 0.83427(8) 0.8114(3) 0.45443(16) 0.0328(6) Uani 1 1 d .
O10 O 0.76351(9) 0.8591(3) 0.34912(15) 0.0304(6) Uani 1 1 d .
O11 O 0.74538(8) 0.5884(3) 0.26413(14) 0.0231(5) Uani 1 1 d D
O12 O 0.71506(8) 0.3029(3) 0.30307(14) 0.0248(5) Uani 1 1 d D
O13 O 0.67736(8) 0.0822(3) 0.91844(16) 0.0289(5) Uani 1 1 d D
O14 O 0.69050(10) 0.0661(3) 0.37608(18) 0.0360(6) Uani 1 1 d D
O15 O 0.62395(10) 0.3459(5) 0.68402(18) 0.0653(11) Uani 1 1 d D
C1 C 0.82486(11) 0.4686(4) 0.8666(2) 0.0250(8) Uani 1 1 d .
H1 H 0.8201 0.5641 0.8498 0.030 Uiso 1 1 calc R
C2 C 0.86670(12) 0.4091(4) 0.8670(2) 0.0269(7) Uani 1 1 d .
H2 H 0.8897 0.4635 0.8511 0.032 Uiso 1 1 calc R
C3 C 0.87448(11) 0.2642(4) 0.8918(2) 0.0232(7) Uani 1 1 d .
C4 C 0.83876(11) 0.1892(4) 0.9140(2) 0.0227(7) Uani 1 1 d .
H4 H 0.8422 0.0928 0.9297 0.027 Uiso 1 1 calc R
C5 C 0.79780(11) 0.2598(3) 0.9125(2) 0.0193(6) Uani 1 1 d .
H5A H 0.7743 0.2086 0.9287 0.023 Uiso 1 1 calc R
C6 C 0.91862(11) 0.1948(4) 0.8934(2) 0.0261(7) Uani 1 1 d .
H6A H 0.9224 0.0982 0.9082 0.031 Uiso 1 1 calc R
C7 C 1.02381(12) 0.2504(4) 0.8618(2) 0.0316(8) Uani 1 1 d .
H7 H 1.0192 0.3470 0.8477 0.038 Uiso 1 1 calc R
C8 C 1.06929(11) 0.1853(4) 0.8631(2) 0.0260(7) Uani 1 1 d .
C9 C 1.10211(11) 0.2651(4) 0.8363(2) 0.0292(8) Uani 1 1 d .
H9 H 1.0956 0.3584 0.8162 0.035 Uiso 1 1 calc R
C10 C 1.14523(11) 0.2062(4) 0.8391(2) 0.0246(7) Uani 1 1 d .
H10 H 1.1670 0.2607 0.8194 0.030 Uiso 1 1 calc R
C11 C 1.12374(10) -0.0053(5) 0.8945(2) 0.0258(6) Uani 1 1 d .
H11A H 1.1310 -0.0982 0.9146 0.031 Uiso 1 1 calc R
C12 C 1.08024(11) 0.0450(4) 0.8920(2) 0.0282(7) Uani 1 1 d .
H12A H 1.0585 -0.0131 0.9093 0.034 Uiso 1 1 calc R
C13 C 0.83985(12) 0.4654(4) 0.3736(2) 0.0277(8) Uani 1 1 d .
H13 H 0.8351 0.5608 0.3566 0.033 Uiso 1 1 calc R
C14 C 0.88183(12) 0.4042(4) 0.3724(2) 0.0295(8) Uani 1 1 d .
H14 H 0.9043 0.4565 0.3534 0.035 Uiso 1 1 calc R
C15 C 0.88995(11) 0.2612(4) 0.4005(2) 0.0254(7) Uani 1 1 d .
C16 C 0.85496(12) 0.1882(4) 0.4277(2) 0.0246(7) Uani 1 1 d .
H16 H 0.8591 0.0936 0.4467 0.029 Uiso 1 1 calc R
C17 C 0.81383(11) 0.2584(4) 0.4261(2) 0.0204(6) Uani 1 1 d .
H17 H 0.7908 0.2090 0.4453 0.024 Uiso 1 1 calc R
C18 C 0.93338(12) 0.1905(4) 0.3987(2) 0.0284(7) Uani 1 1 d .
H18 H 0.9381 0.0961 0.4180 0.034 Uiso 1 1 calc R
C19 C 1.03570(12) 0.2435(5) 0.3526(2) 0.0333(8) Uani 1 1 d .
H19 H 1.0304 0.3396 0.3378 0.040 Uiso 1 1 calc R
C20 C 1.08158(11) 0.1787(4) 0.3516(2) 0.0288(8) Uani 1 1 d .
C21 C 1.11662(12) 0.2670(4) 0.3392(2) 0.0304(8) Uani 1 1 d .
H21 H 1.1113 0.3644 0.3283 0.036 Uiso 1 1 calc R
C22 C 1.15974(11) 0.2097(4) 0.3430(2) 0.0269(7) Uani 1 1 d .
H22 H 1.1831 0.2706 0.3349 0.032 Uiso 1 1 calc R
C23 C 1.13429(11) -0.0153(5) 0.3664(2) 0.0292(7) Uani 1 1 d .
H23 H 1.1400 -0.1130 0.3747 0.035 Uiso 1 1 calc R
C24 C 1.09055(11) 0.0339(4) 0.3635(2) 0.0284(8) Uani 1 1 d .
H24 H 1.0674 -0.0295 0.3695 0.034 Uiso 1 1 calc R
H5C H 0.6823(13) 0.236(4) 0.851(2) 0.050 Uiso 1 1 d D
H5D H 0.6704(10) 0.339(4) 0.774(2) 0.050 Uiso 1 1 d D
H6C H 0.7283(14) 0.498(3) 0.718(2) 0.050 Uiso 1 1 d D
H6D H 0.7393(14) 0.655(3) 0.737(3) 0.050 Uiso 1 1 d D
H11C H 0.7596(14) 0.549(4) 0.224(2) 0.050 Uiso 1 1 d D
H11D H 0.7472(16) 0.6912(19) 0.261(3) 0.050 Uiso 1 1 d D
H12D H 0.6970(12) 0.330(4) 0.2477(17) 0.050 Uiso 1 1 d D
H12C H 0.7041(14) 0.220(3) 0.322(2) 0.050 Uiso 1 1 d D
H13C H 0.6893(12) -0.007(3) 0.901(3) 0.050 Uiso 1 1 d D
H13D H 0.6446(6) 0.069(4) 0.909(3) 0.050 Uiso 1 1 d D
H14C H 0.7054(12) -0.016(3) 0.370(3) 0.050 Uiso 1 1 d D
H14D H 0.6614(9) 0.057(5) 0.389(3) 0.050 Uiso 1 1 d D
H15D H 0.6032(13) 0.416(4) 0.691(3) 0.050 Uiso 1 1 d D
H15C H 0.6362(13) 0.352(5) 0.636(2) 0.050 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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 O5 87.30(9) . .
O6 Co1 O2 174.72(9) . 4_647
O5 Co1 O2 92.08(9) . 4_647
O6 Co1 N4 89.11(10) . 3_455
O5 Co1 N4 88.53(10) . 3_455
O2 Co1 N4 85.63(9) 4_647 3_455
O6 Co1 N1 92.50(10) . .
O5 Co1 N1 88.10(10) . .
O2 Co1 N1 92.72(9) 4_647 .
N4 Co1 N1 176.19(11) 3_455 .
O6 Co1 O1 89.26(9) . .
O5 Co1 O1 174.48(8) . .
O2 Co1 O1 91.74(9) 4_647 .
N4 Co1 O1 95.74(10) 3_455 .
N1 Co1 O1 87.74(10) . .
O8 Co2 O11 174.14(10) 4_646 .
O8 Co2 O7 84.02(9) 4_646 .
O11 Co2 O7 91.07(9) . .
O8 Co2 O12 97.74(9) 4_646 .
O11 Co2 O12 87.44(9) . .
O7 Co2 O12 174.59(9) . .
O8 Co2 N5 91.52(10) 4_646 .
O11 Co2 N5 91.60(10) . .
O7 Co2 N5 89.12(10) . .
O12 Co2 N5 85.73(10) . .
O8 Co2 N8 88.23(10) 4_646 3_455
O11 Co2 N8 88.96(10) . 3_455
O7 Co2 N8 94.35(10) . 3_455
O12 Co2 N8 90.82(10) . 3_455
N5 Co2 N8 176.47(11) . 3_455
O3 S1 O2 109.53(13) . .
O3 S1 O1 109.76(13) . .
O2 S1 O1 108.74(13) . .
O3 S1 O4 108.83(13) . .
O2 S1 O4 110.06(14) . .
O1 S1 O4 109.91(13) . .
O9 S2 O8 109.74(15) . .
O9 S2 O7 110.13(15) . .
O8 S2 O7 108.62(14) . .
O9 S2 O10 110.77(14) . .
O8 S2 O10 109.03(15) . .
O7 S2 O10 108.51(14) . .
C5 N1 C1 116.7(3) . .
C5 N1 Co1 121.3(2) . .
C1 N1 Co1 121.9(2) . .
C6 N2 N3 112.1(3) . .
C7 N3 N2 110.6(3) . .
C11 N4 C10 117.9(3) . .
C11 N4 Co1 121.6(2) . 3_545
C10 N4 Co1 120.5(2) . 3_545
C13 N5 C17 117.4(3) . .
C13 N5 Co2 120.8(2) . .
C17 N5 Co2 121.5(2) . .
C18 N6 N7 112.8(3) . .
C19 N7 N6 110.3(3) . .
C22 N8 C23 117.3(3) . .
C22 N8 Co2 121.7(2) . 3_545
C23 N8 Co2 120.8(2) . 3_545
S1 O1 Co1 143.16(13) . .
S1 O2 Co1 159.14(15) . 4_657
Co1 O5 H5C 116(3) . .
Co1 O5 H5D 102(3) . .
H5C O5 H5D 107(2) . .
Co1 O6 H6C 107(3) . .
Co1 O6 H6D 130(3) . .
H6C O6 H6D 106(2) . .
S2 O7 Co2 139.44(13) . .
S2 O8 Co2 157.85(17) . 4_656
Co2 O11 H11C 125(3) . .
Co2 O11 H11D 120(2) . .
H11C O11 H11D 109(2) . .
Co2 O12 H12D 110(3) . .
Co2 O12 H12C 127(3) . .
H12D O12 H12C 110(3) . .
H13C O13 H13D 106(2) . .
H14C O14 H14D 117(3) . .
H15D O15 H15C 117(3) . .
N1 C1 C2 123.7(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.0(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 117.6(3) . .
C4 C3 C6 121.0(3) . .
C2 C3 C6 121.4(3) . .
C3 C4 C5 118.9(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 124.0(3) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
N2 C6 C3 121.2(3) . .
N2 C6 H6A 119.4 . .
C3 C6 H6A 119.4 . .
N3 C7 C8 121.7(4) . .
N3 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C12 118.3(3) . .
C9 C8 C7 119.3(3) . .
C12 C8 C7 122.3(3) . .
C8 C9 C10 119.8(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N4 C10 C9 121.9(3) . .
N4 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
N4 C11 C12 123.2(4) . .
N4 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C8 118.7(3) . .
C11 C12 H12A 120.6 . .
C8 C12 H12A 120.6 . .
N5 C13 C14 123.6(3) . .
N5 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C13 C14 C15 118.8(3) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C16 C15 C14 117.9(3) . .
C16 C15 C18 121.1(3) . .
C14 C15 C18 121.0(3) . .
C17 C16 C15 119.1(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
N5 C17 C16 123.1(3) . .
N5 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
N6 C18 C15 121.1(3) . .
N6 C18 H18 119.5 . .
C15 C18 H18 119.5 . .
N7 C19 C20 121.4(4) . .
N7 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C24 118.1(3) . .
C21 C20 C19 119.1(3) . .
C24 C20 C19 122.8(3) . .
C20 C21 C22 119.5(4) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
N8 C22 C21 122.6(3) . .
N8 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
N8 C23 C24 123.4(4) . .
N8 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C23 C24 C20 119.0(3) . .
C23 C24 H24 120.5 . .
C20 C24 H24 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.103(2) .
Co1 O5 2.111(2) .
Co1 O2 2.116(2) 4_647
Co1 N4 2.134(3) 3_455
Co1 N1 2.138(3) .
Co1 O1 2.143(2) .
Co2 O8 2.064(2) 4_646
Co2 O11 2.084(2) .
Co2 O7 2.098(2) .
Co2 O12 2.135(2) .
Co2 N5 2.158(3) .
Co2 N8 2.158(3) 3_455
S1 O3 1.465(2) .
S1 O2 1.471(2) .
S1 O1 1.480(2) .
S1 O4 1.485(2) .
S2 O9 1.459(2) .
S2 O8 1.466(2) .
S2 O7 1.480(2) .
S2 O10 1.487(2) .
N1 C5 1.333(4) .
N1 C1 1.347(4) .
N2 C6 1.267(5) .
N2 N3 1.410(4) .
N3 C7 1.277(5) .
N4 C11 1.340(4) .
N4 C10 1.344(4) .
N4 Co1 2.134(3) 3_545
N5 C13 1.338(4) .
N5 C17 1.351(4) .
N6 C18 1.273(5) .
N6 N7 1.410(4) .
N7 C19 1.270(5) .
N8 C22 1.336(5) .
N8 C23 1.341(5) .
N8 Co2 2.158(3) 3_545
O2 Co1 2.116(2) 4_657
O5 H5C 0.959(18) .
O5 H5D 0.934(18) .
O6 H6C 0.949(18) .
O6 H6D 0.947(18) .
O8 Co2 2.064(2) 4_656
O11 H11C 0.909(18) .
O11 H11D 0.961(18) .
O12 H12D 0.950(18) .
O12 H12C 0.914(18) .
O13 H13C 0.967(19) .
O13 H13D 0.964(18) .
O14 H14C 0.900(18) .
O14 H14D 0.937(18) .
O15 H15D 0.920(18) .
O15 H15C 0.910(18) .
C1 C2 1.366(5) .
C1 H1 0.9300 .
C2 C3 1.410(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 C6 1.464(4) .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.485(5) .
C7 H7 0.9300 .
C8 C9 1.367(5) .
C8 C12 1.398(5) .
C9 C10 1.392(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.374(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.382(5) .
C13 H13 0.9300 .
C14 C15 1.406(5) .
C14 H14 0.9300 .
C15 C16 1.390(5) .
C15 C18 1.461(5) .
C16 C17 1.387(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.501(5) .
C19 H19 0.9300 .
C20 C21 1.378(5) .
C20 C24 1.380(5) .
C21 C22 1.384(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.376(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
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 0.500 0.198 0.077 553.8 88.6
2 0.000 0.698 -0.001 553.8 88.6
