#------------------------------------------------------------------------------
#$Date: 2021-05-10 09:49:53 +0300 (Mon, 10 May 2021) $
#$Revision: 265063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562440.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_1562440
loop_
_publ_author_name
'Bisht, Kamal Kumar'
'Rachuri, Yadagiri'
'Parmar, Bhavesh'
'Suresh, Eringathodi'
_publ_section_title
;
 Mixed ligand coordination polymers with flexible bis-imidazole linker and
 angular sulfonyldibenzoate: Crystal structure, photoluminescence and
 photocatalytic activity
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              43
_journal_page_last               51
_journal_paper_doi               10.1016/j.jssc.2014.02.007
_journal_volume                  213
_journal_year                    2014
_chemical_formula_sum            'C31 H30 N4 Ni O7 S'
_chemical_formula_weight         661.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.384(5)
_cell_angle_beta                 110.139(4)
_cell_angle_gamma                117.336(5)
_cell_formula_units_Z            2
_cell_length_a                   12.187(3)
_cell_length_b                   12.438(3)
_cell_length_c                   12.897(3)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.84
_cell_volume                     1504.7(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11647
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0810
_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)+(0.0704P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                3822
_reflns_number_total             5816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-213-43.cif
_cod_data_source_block           ycp25m_NiSdbBitmb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562440
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53824(7) 0.76899(7) 0.18441(6) 0.0138(2) Uani 1 1 d . . .
S1 S 0.77286(14) 1.04794(13) 0.94893(11) 0.0142(3) Uani 1 1 d . . .
O1 O 0.5835(4) 0.8291(3) 0.3633(3) 0.0200(9) Uani 1 1 d . . .
O2 O 0.6437(4) 1.0369(3) 0.4016(3) 0.0215(9) Uani 1 1 d . . .
O3 O 0.6720(4) 1.0655(3) 0.9698(3) 0.0210(9) Uani 1 1 d . . .
O4 O 0.7965(4) 0.9520(3) 0.9811(3) 0.0197(9) Uani 1 1 d . . .
O5 O 1.3164(4) 1.6661(3) 1.1379(3) 0.0202(9) Uani 1 1 d . . .
O6 O 1.4335(4) 1.5735(3) 1.1767(3) 0.0201(9) Uani 1 1 d . . .
O7 O 0.5856(4) 0.9523(4) 0.1838(3) 0.0224(9) Uani 1 1 d D . .
H7D H 0.523(5) 0.965(6) 0.131(3) 0.04(2) Uiso 1 1 d D . .
H7C H 0.590(6) 0.971(6) 0.259(2) 0.05(2) Uiso 1 1 d D . .
N1 N 0.4785(4) 0.7081(4) 0.0041(4) 0.0170(10) Uani 1 1 d . . .
N2 N 0.3757(5) 0.6791(4) -0.1857(4) 0.0187(10) Uani 1 1 d . . .
N3 N 0.0742(4) 0.1856(4) -0.3474(4) 0.0174(10) Uani 1 1 d . . .
N4 N 0.2656(5) 0.1945(4) -0.2397(4) 0.0156(10) Uani 1 1 d . . .
C1 C 0.6247(5) 0.9406(5) 0.4302(5) 0.0159(12) Uani 1 1 d . . .
C2 C 0.6579(5) 0.9614(5) 0.5588(5) 0.0144(12) Uani 1 1 d . . .
C3 C 0.6810(6) 0.8795(5) 0.6113(5) 0.0205(13) Uani 1 1 d . . .
H3 H 0.6716 0.8066 0.5658 0.025 Uiso 1 1 calc R . .
C4 C 0.7175(6) 0.9058(5) 0.7301(5) 0.0197(13) Uani 1 1 d . . .
H4 H 0.7372 0.8534 0.7660 0.024 Uiso 1 1 calc R . .
C5 C 0.7247(5) 1.0111(5) 0.7964(4) 0.0159(12) Uani 1 1 d . . .
C6 C 0.6996(5) 1.0919(5) 0.7444(4) 0.0142(11) Uani 1 1 d . . .
H6 H 0.7051 1.1626 0.7892 0.017 Uiso 1 1 calc R . .
C7 C 0.6664(5) 1.0671(5) 0.6257(5) 0.0175(12) Uani 1 1 d . . .
H7A H 0.6498 1.1214 0.5905 0.021 Uiso 1 1 calc R . .
C8 C 0.9363(5) 1.2027(5) 1.0207(4) 0.0112(11) Uani 1 1 d . . .
C9 C 0.9388(5) 1.3168(5) 1.0462(4) 0.0158(12) Uani 1 1 d . . .
H9 H 0.8574 1.3138 1.0335 0.019 Uiso 1 1 calc R . .
C10 C 1.0671(6) 1.4363(5) 1.0915(4) 0.0170(12) Uani 1 1 d . . .
H10 H 1.0712 1.5141 1.1091 0.020 Uiso 1 1 calc R . .
C11 C 1.1878(6) 1.4406(5) 1.1104(4) 0.0151(12) Uani 1 1 d . . .
C12 C 1.1834(6) 1.3250(5) 1.0885(5) 0.0202(13) Uani 1 1 d . . .
H12 H 1.2656 1.3283 1.1044 0.024 Uiso 1 1 calc R . .
C13 C 1.0578(6) 1.2052(5) 1.0434(5) 0.0177(12) Uani 1 1 d . . .
H13 H 1.0546 1.1278 1.0286 0.021 Uiso 1 1 calc R . .
C14 C 1.3214(6) 1.5682(5) 1.1445(4) 0.0164(12) Uani 1 1 d . . .
C15 C 0.5010(6) 0.6293(5) -0.0623(5) 0.0184(12) Uani 1 1 d . . .
H15 H 0.5520 0.5945 -0.0315 0.022 Uiso 1 1 calc R . .
C16 C 0.4377(6) 0.6101(5) -0.1790(5) 0.0206(13) Uani 1 1 d . . .
H16 H 0.4364 0.5603 -0.2421 0.025 Uiso 1 1 calc R . .
C17 C 0.4028(5) 0.7365(5) -0.0740(4) 0.0183(12) Uani 1 1 d . . .
H17 H 0.3724 0.7892 -0.0541 0.022 Uiso 1 1 calc R . .
C18 C 0.2842(6) 0.6810(5) -0.2942(5) 0.0245(14) Uani 1 1 d . . .
H18A H 0.3417 0.7468 -0.3169 0.029 Uiso 1 1 calc R . .
H18B H 0.2248 0.7048 -0.2775 0.029 Uiso 1 1 calc R . .
C19 C 0.1925(6) 0.5480(5) -0.3971(5) 0.0179(12) Uani 1 1 d . . .
C20 C 0.1981(6) 0.5373(5) -0.5043(5) 0.0196(13) Uani 1 1 d . . .
C21 C 0.1238(6) 0.4133(5) -0.5929(5) 0.0230(13) Uani 1 1 d . . .
H21 H 0.1244 0.4062 -0.6656 0.028 Uiso 1 1 calc R . .
C22 C 0.0486(6) 0.2997(5) -0.5761(5) 0.0185(12) Uani 1 1 d . . .
C23 C 0.0412(5) 0.3109(5) -0.4696(5) 0.0165(12) Uani 1 1 d . . .
C24 C 0.1096(5) 0.4347(5) -0.3814(5) 0.0175(12) Uani 1 1 d . . .
C25 C -0.0298(6) 0.1904(5) -0.4440(5) 0.0220(13) Uani 1 1 d . . .
H25A H -0.0973 0.1912 -0.4209 0.026 Uiso 1 1 calc R . .
H25B H -0.0804 0.1126 -0.5158 0.026 Uiso 1 1 calc R . .
C26 C 0.0633(6) 0.1560(5) -0.2525(5) 0.0216(13) Uani 1 1 d . . .
H26 H -0.0111 0.1351 -0.2363 0.026 Uiso 1 1 calc R . .
C27 C 0.1819(6) 0.1631(5) -0.1866(5) 0.0211(13) Uani 1 1 d . . .
H27 H 0.2032 0.1488 -0.1159 0.025 Uiso 1 1 calc R . .
C28 C 0.1966(6) 0.2072(5) -0.3365(5) 0.0200(13) Uani 1 1 d . . .
H28 H 0.2291 0.2285 -0.3905 0.024 Uiso 1 1 calc R . .
C29 C 0.2830(7) 0.6554(6) -0.5277(5) 0.0325(16) Uani 1 1 d . . .
H29A H 0.2711 0.6273 -0.6069 0.049 Uiso 1 1 calc R . .
H29B H 0.3806 0.7014 -0.4702 0.049 Uiso 1 1 calc R . .
H29C H 0.2512 0.7127 -0.5208 0.049 Uiso 1 1 calc R . .
C30 C -0.0206(7) 0.1692(6) -0.6734(5) 0.0332(16) Uani 1 1 d . . .
H30A H -0.0029 0.1831 -0.7386 0.050 Uiso 1 1 calc R . .
H30B H -0.1202 0.1197 -0.7013 0.050 Uiso 1 1 calc R . .
H30C H 0.0171 0.1217 -0.6423 0.050 Uiso 1 1 calc R . .
C31 C 0.0931(6) 0.4469(6) -0.2700(5) 0.0279(14) Uani 1 1 d . . .
H31A H 0.1681 0.4508 -0.2080 0.042 Uiso 1 1 calc R . .
H31B H 0.0045 0.3722 -0.2874 0.042 Uiso 1 1 calc R . .
H31C H 0.0960 0.5254 -0.2438 0.042 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
Ni Ni 0.3393 1.1124 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N4 Ni1 N1 95.54(17) 2_665 .
N4 Ni1 O7 98.31(16) 2_665 .
N1 Ni1 O7 87.88(16) . .
N4 Ni1 O1 89.01(16) 2_665 .
N1 Ni1 O1 175.44(17) . .
O7 Ni1 O1 91.11(14) . .
N4 Ni1 O6 98.01(15) 2_665 1_444
N1 Ni1 O6 93.07(16) . 1_444
O7 Ni1 O6 163.48(15) . 1_444
O1 Ni1 O6 86.63(14) . 1_444
N4 Ni1 O5 159.01(15) 2_665 1_444
N1 Ni1 O5 88.84(15) . 1_444
O7 Ni1 O5 102.36(14) . 1_444
O1 Ni1 O5 87.03(14) . 1_444
O6 Ni1 O5 61.20(14) 1_444 1_444
N4 Ni1 C14 128.48(17) 2_665 1_444
N1 Ni1 C14 89.96(16) . 1_444
O7 Ni1 C14 133.12(17) . 1_444
O1 Ni1 C14 87.48(15) . 1_444
O6 Ni1 C14 30.48(15) 1_444 1_444
O5 Ni1 C14 30.76(14) 1_444 1_444
O4 S1 O3 119.3(2) . .
O4 S1 C5 107.8(2) . .
O3 S1 C5 108.3(2) . .
O4 S1 C8 108.9(2) . .
O3 S1 C8 108.2(2) . .
C5 S1 C8 103.2(2) . .
C1 O1 Ni1 127.1(4) . .
C14 O5 Ni1 87.0(3) . 1_666
C14 O6 Ni1 89.7(3) . 1_666
H7D O7 H7C 111(3) . .
C17 N1 C15 105.4(4) . .
C17 N1 Ni1 124.7(4) . .
C15 N1 Ni1 129.9(4) . .
C17 N2 C16 107.2(4) . .
C17 N2 C18 125.0(5) . .
C16 N2 C18 127.4(4) . .
C28 N3 C26 106.7(5) . .
C28 N3 C25 126.7(5) . .
C26 N3 C25 126.6(5) . .
C28 N4 C27 105.1(5) . .
C28 N4 Ni1 124.3(4) . 2_665
C27 N4 Ni1 130.4(4) . 2_665
O2 C1 O1 126.7(5) . .
O2 C1 C2 116.6(5) . .
O1 C1 C2 116.7(5) . .
C7 C2 C3 119.8(5) . .
C7 C2 C1 117.9(5) . .
C3 C2 C1 122.3(5) . .
C4 C3 C2 120.3(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.8(5) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.4(5) . .
C6 C5 S1 118.9(4) . .
C4 C5 S1 120.7(4) . .
C7 C6 C5 119.7(5) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C2 120.1(5) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
C9 C8 C13 121.9(5) . .
C9 C8 S1 119.6(4) . .
C13 C8 S1 118.4(4) . .
C8 C9 C10 118.1(5) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
C11 C10 C9 120.9(5) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 119.8(5) . .
C10 C11 C14 120.3(5) . .
C12 C11 C14 119.6(5) . .
C13 C12 C11 120.5(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 118.7(5) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
O6 C14 O5 121.9(5) . .
O6 C14 C11 119.1(5) . .
O5 C14 C11 119.0(5) . .
O6 C14 Ni1 59.8(3) . 1_666
O5 C14 Ni1 62.2(3) . 1_666
C11 C14 Ni1 175.3(4) . 1_666
C16 C15 N1 109.8(5) . .
C16 C15 H15 125.1 . .
N1 C15 H15 125.1 . .
C15 C16 N2 106.3(5) . .
C15 C16 H16 126.8 . .
N2 C16 H16 126.8 . .
N1 C17 N2 111.2(5) . .
N1 C17 H17 124.4 . .
N2 C17 H17 124.4 . .
N2 C18 C19 111.3(4) . .
N2 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
N2 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C20 C19 C24 119.9(5) . .
C20 C19 C18 120.0(5) . .
C24 C19 C18 119.9(5) . .
C21 C20 C19 118.9(5) . .
C21 C20 C29 118.5(5) . .
C19 C20 C29 122.5(5) . .
C22 C21 C20 122.0(5) . .
C22 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C21 C22 C23 118.8(5) . .
C21 C22 C30 118.5(5) . .
C23 C22 C30 122.7(5) . .
C22 C23 C24 120.3(5) . .
C22 C23 C25 120.4(5) . .
C24 C23 C25 119.1(5) . .
C23 C24 C19 119.9(5) . .
C23 C24 C31 120.2(5) . .
C19 C24 C31 119.9(5) . .
N3 C25 C23 110.8(4) . .
N3 C25 H25A 109.5 . .
C23 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C27 C26 N3 106.6(5) . .
C27 C26 H26 126.7 . .
N3 C26 H26 126.7 . .
C26 C27 N4 109.8(5) . .
C26 C27 H27 125.1 . .
N4 C27 H27 125.1 . .
N4 C28 N3 111.8(5) . .
N4 C28 H28 124.1 . .
N3 C28 H28 124.1 . .
C20 C29 H29A 109.5 . .
C20 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C20 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C30 H30A 109.5 . .
C22 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C22 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C24 C31 H31A 109.5 . .
C24 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C24 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.037(4) 2_665
Ni1 N1 2.066(4) .
Ni1 O7 2.082(4) .
Ni1 O1 2.091(4) .
Ni1 O6 2.129(4) 1_444
Ni1 O5 2.182(4) 1_444
S1 O4 1.440(4) .
S1 O3 1.445(4) .
S1 C5 1.758(5) .
S1 C8 1.777(5) .
O1 C1 1.261(6) .
O2 C1 1.254(6) .
O5 C14 1.261(6) .
O5 Ni1 2.182(4) 1_666
O6 C14 1.249(6) .
O6 Ni1 2.129(4) 1_666
O7 H7D 0.927(19) .
O7 H7C 0.941(19) .
N1 C17 1.329(6) .
N1 C15 1.380(6) .
N2 C17 1.346(6) .
N2 C16 1.375(6) .
N2 C18 1.470(7) .
N3 C28 1.338(6) .
N3 C26 1.365(6) .
N3 C25 1.473(6) .
N4 C28 1.325(6) .
N4 C27 1.365(7) .
N4 Ni1 2.038(4) 2_665
C1 C2 1.511(7) .
C2 C7 1.388(7) .
C2 C3 1.389(7) .
C3 C4 1.373(7) .
C3 H3 0.9300 .
C4 C5 1.389(7) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C6 C7 1.381(7) .
C6 H6 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.388(7) .
C8 C13 1.391(7) .
C9 C10 1.396(7) .
C9 H9 0.9300 .
C10 C11 1.379(7) .
C10 H10 0.9300 .
C11 C12 1.392(7) .
C11 C14 1.506(7) .
C12 C13 1.382(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 Ni1 2.463(6) 1_666
C15 C16 1.353(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.521(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.396(7) .
C19 C24 1.405(7) .
C20 C21 1.391(7) .
C20 C29 1.511(7) .
C21 C22 1.389(7) .
C21 H21 0.9300 .
C22 C23 1.395(7) .
C22 C30 1.506(8) .
C23 C24 1.399(7) .
C23 C25 1.508(7) .
C24 C31 1.511(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.353(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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 0.500 0.500 84.8 18.9
