#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035660.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_7035660
loop_
_publ_author_name
'Huang, Fang'
'Sun, Zelin'
'Du, Shizhen'
'Yue, Erlin'
'Ba, Junjun'
'Hu, Xinquan'
'Liang, Tongling'
'Galland, Griselda B.'
'Sun, Wen-Hua'
_publ_section_title
;
 Ring-tension adjusted ethylene polymerization by
 aryliminocycloheptapyridyl nickel complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14281
_journal_page_last               14292
_journal_paper_doi               10.1039/c5dt01831e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C44 H56 Cl4 N4 Ni2'
_chemical_formula_weight         900.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-26 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.330(2)
_cell_length_b                   14.356(3)
_cell_length_c                   14.999(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.99
_cell_volume                     2153.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11130
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.591
_exptl_crystal_size_min          0.174
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_gt           0.0449
_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)+(0.0760P)²+1.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                4462
_reflns_number_total             4924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01831e2.cif
_cod_data_source_block           Ni3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035659--7035660.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7035660
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0501
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.89371(3) 0.45249(2) 0.05957(2) 0.02711(12) Uani 1 1 d U
Cl1 Cl 1.12283(7) 0.45153(5) 0.07426(5) 0.0458(2) Uani 1 1 d U
Cl2 Cl 0.86111(7) 0.56659(4) 0.15722(5) 0.04098(18) Uani 1 1 d U
N2 N 0.88992(19) 0.34585(12) 0.15250(13) 0.0241(4) Uani 1 1 d U
N1 N 0.7020(2) 0.40565(13) 0.01607(14) 0.0260(4) Uani 1 1 d U
C11 C 1.0085(2) 0.30111(16) 0.20848(16) 0.0278(5) Uani 1 1 d U
C1 C 0.6146(2) 0.42745(17) -0.06261(17) 0.0303(5) Uani 1 1 d U
H1 H 0.6454 0.4595 -0.1088 0.036 Uiso 1 1 calc R
C5 C 0.6598(2) 0.35893(15) 0.08217(16) 0.0261(5) Uani 1 1 d U
C6 C 0.7721(2) 0.32388(15) 0.15784(16) 0.0258(4) Uani 1 1 d U
C7 C 0.7423(3) 0.26052(17) 0.22942(19) 0.0348(5) Uani 1 1 d U
H7A H 0.8276 0.2365 0.2684 0.042 Uiso 1 1 calc R
H7B H 0.6903 0.2066 0.1984 0.042 Uiso 1 1 calc R
C3 C 0.4346(3) 0.36377(17) -0.0103(2) 0.0351(5) Uani 1 1 d U
H3 H 0.3420 0.3511 -0.0193 0.042 Uiso 1 1 calc R
C4 C 0.5242(2) 0.34024(16) 0.07356(18) 0.0313(5) Uani 1 1 d U
C2 C 0.4796(3) 0.40478(17) -0.07940(19) 0.0334(5) Uani 1 1 d U
H2 H 0.4200 0.4175 -0.1375 0.040 Uiso 1 1 calc R
C16 C 1.0583(3) 0.22512(19) 0.16936(17) 0.0337(5) Uani 1 1 d U
C12 C 1.0728(3) 0.33563(18) 0.29557(17) 0.0360(6) Uani 1 1 d U
C16A C 0.9860(3) 0.1841(2) 0.07748(19) 0.0434(7) Uani 1 1 d U
H16A H 0.9093 0.2261 0.0499 0.052 Uiso 1 1 calc R
C12A C 1.0173(4) 0.41533(18) 0.33994(19) 0.0438(7) Uani 1 1 d U
H12A H 0.9286 0.4329 0.2988 0.053 Uiso 1 1 calc R
C10 C 0.4663(3) 0.3044(2) 0.1500(2) 0.0474(7) Uani 1 1 d U
H10A H 0.4797 0.2362 0.1558 0.057 Uiso 1 1 calc R
H10B H 0.3690 0.3167 0.1343 0.057 Uiso 1 1 calc R
C14 C 1.2453(3) 0.2190(2) 0.3046(2) 0.0500(8) Uani 1 1 d U
H14 H 1.3272 0.1917 0.3372 0.060 Uiso 1 1 calc R
C8 C 0.6639(3) 0.3077(2) 0.2912(2) 0.0437(7) Uani 1 1 d U
H8A H 0.6472 0.2610 0.3356 0.052 Uiso 1 1 calc R
H8B H 0.7207 0.3571 0.3271 0.052 Uiso 1 1 calc R
C15 C 1.1781(3) 0.1852(2) 0.2191(2) 0.0431(6) Uani 1 1 d U
H15 H 1.2142 0.1336 0.1937 0.052 Uiso 1 1 calc R
C13 C 1.1919(3) 0.2926(2) 0.3418(2) 0.0458(7) Uani 1 1 d U
H13 H 1.2376 0.3150 0.4009 0.055 Uiso 1 1 calc R
C9 C 0.5315(3) 0.3505(2) 0.2421(2) 0.0504(8) Uani 1 1 d U
H9A H 0.5455 0.4173 0.2313 0.061 Uiso 1 1 calc R
H9B H 0.4693 0.3462 0.2826 0.061 Uiso 1 1 calc R
C12C C 0.9952(4) 0.3863(2) 0.4332(2) 0.0597(10) Uani 1 1 d U
H12B H 0.9458 0.3273 0.4264 0.089 Uiso 1 1 calc R
H12C H 0.9437 0.4345 0.4553 0.089 Uiso 1 1 calc R
H12D H 1.0818 0.3783 0.4776 0.089 Uiso 1 1 calc R
C16B C 1.0759(4) 0.1798(3) 0.0103(2) 0.0663(10) Uani 1 1 d U
H16B H 1.1125 0.2418 0.0044 0.099 Uiso 1 1 calc R
H16C H 1.0234 0.1587 -0.0501 0.099 Uiso 1 1 calc R
H16D H 1.1494 0.1360 0.0337 0.099 Uiso 1 1 calc R
C16C C 0.9288(4) 0.0893(3) 0.0912(3) 0.0692(11) Uani 1 1 d U
H16F H 1.0018 0.0464 0.1182 0.104 Uiso 1 1 calc R
H16G H 0.8782 0.0649 0.0316 0.104 Uiso 1 1 calc R
H16E H 0.8693 0.0953 0.1325 0.104 Uiso 1 1 calc R
C12B C 1.1092(4) 0.5006(2) 0.3502(2) 0.0607(10) Uani 1 1 d U
H12E H 1.1960 0.4856 0.3919 0.091 Uiso 1 1 calc R
H12F H 1.0685 0.5527 0.3755 0.091 Uiso 1 1 calc R
H12G H 1.1219 0.5180 0.2898 0.091 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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_3
N1 Ni1 N2 77.99(8) .
N1 Ni1 Cl2 98.92(6) .
N2 Ni1 Cl2 93.89(6) .
N1 Ni1 Cl1 156.13(6) .
N2 Ni1 Cl1 96.99(6) .
Cl2 Ni1 Cl1 104.73(4) .
N1 Ni1 Cl1 93.50(6) 3_765
N2 Ni1 Cl1 166.60(6) 3_765
Cl2 Ni1 Cl1 97.68(3) 3_765
Cl1 Ni1 Cl1 86.60(4) 3_765
Ni1 Cl1 Ni1 93.40(4) 3_765
C6 N2 C11 122.27(19) .
C6 N2 Ni1 113.67(16) .
C11 N2 Ni1 124.04(14) .
C1 N1 C5 119.6(2) .
C1 N1 Ni1 126.53(16) .
C5 N1 Ni1 113.15(16) .
C16 C11 C12 122.0(2) .
C16 C11 N2 116.7(2) .
C12 C11 N2 121.2(2) .
N1 C1 C2 122.1(2) .
N1 C1 H1 118.9 .
C2 C1 H1 118.9 .
N1 C5 C4 121.6(2) .
N1 C5 C6 113.09(19) .
C4 C5 C6 125.1(2) .
N2 C6 C5 116.10(19) .
N2 C6 C7 124.4(2) .
C5 C6 C7 119.4(2) .
C6 C7 C8 113.6(2) .
C6 C7 H7A 108.9 .
C8 C7 H7A 108.9 .
C6 C7 H7B 108.9 .
C8 C7 H7B 108.9 .
H7A C7 H7B 107.7 .
C2 C3 C4 120.6(2) .
C2 C3 H3 119.7 .
C4 C3 H3 119.7 .
C5 C4 C3 117.1(2) .
C5 C4 C10 124.9(2) .
C3 C4 C10 117.8(2) .
C3 C2 C1 118.5(2) .
C3 C2 H2 120.7 .
C1 C2 H2 120.7 .
C11 C16 C15 117.8(2) .
C11 C16 C16A 122.5(2) .
C15 C16 C16A 119.7(2) .
C13 C12 C11 117.4(3) .
C13 C12 C12A 120.1(3) .
C11 C12 C12A 122.4(3) .
C16 C16A C16C 110.2(3) .
C16 C16A C16B 111.9(3) .
C16C C16A C16B 111.9(3) .
C16 C16A H16A 107.5 .
C16C C16A H16A 107.5 .
C16B C16A H16A 107.5 .
C12 C12A C12C 110.9(2) .
C12 C12A C12B 110.8(3) .
C12C C12A C12B 110.9(2) .
C12 C12A H12A 108.0 .
C12C C12A H12A 108.0 .
C12B C12A H12A 108.0 .
C4 C10 C9 111.8(2) .
C4 C10 H10A 109.3 .
C9 C10 H10A 109.3 .
C4 C10 H10B 109.3 .
C9 C10 H10B 109.3 .
H10A C10 H10B 107.9 .
C13 C14 C15 119.1(3) .
C13 C14 H14 120.4 .
C15 C14 H14 120.4 .
C9 C8 C7 115.8(2) .
C9 C8 H8A 108.3 .
C7 C8 H8A 108.3 .
C9 C8 H8B 108.3 .
C7 C8 H8B 108.3 .
H8A C8 H8B 107.4 .
C14 C15 C16 121.4(3) .
C14 C15 H15 119.3 .
C16 C15 H15 119.3 .
C14 C13 C12 122.2(3) .
C14 C13 H13 118.9 .
C12 C13 H13 118.9 .
C8 C9 C10 113.9(3) .
C8 C9 H9A 108.8 .
C10 C9 H9A 108.8 .
C8 C9 H9B 108.8 .
C10 C9 H9B 108.8 .
H9A C9 H9B 107.7 .
C12A C12C H12B 109.5 .
C12A C12C H12C 109.5 .
H12B C12C H12C 109.5 .
C12A C12C H12D 109.5 .
H12B C12C H12D 109.5 .
H12C C12C H12D 109.5 .
C16A C16B H16B 109.5 .
C16A C16B H16C 109.5 .
H16B C16B H16C 109.5 .
C16A C16B H16D 109.5 .
H16B C16B H16D 109.5 .
H16C C16B H16D 109.5 .
C16A C16C H16F 109.5 .
C16A C16C H16G 109.5 .
H16F C16C H16G 109.5 .
C16A C16C H16E 109.5 .
H16F C16C H16E 109.5 .
H16G C16C H16E 109.5 .
C12A C12B H12E 109.5 .
C12A C12B H12F 109.5 .
H12E C12B H12F 109.5 .
C12A C12B H12G 109.5 .
H12E C12B H12G 109.5 .
H12F C12B H12G 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.038(2) .
Ni1 N2 2.0774(18) .
Ni1 Cl2 2.2778(8) .
Ni1 Cl1 2.3216(8) .
Ni1 Cl1 2.4053(8) 3_765
Cl1 Ni1 2.4053(8) 3_765
N2 C6 1.279(3) .
N2 C11 1.451(3) .
N1 C1 1.331(3) .
N1 C5 1.356(3) .
C11 C16 1.396(3) .
C11 C12 1.400(3) .
C1 C2 1.392(3) .
C1 H1 0.9500 .
C5 C4 1.401(3) .
C5 C6 1.493(3) .
C6 C7 1.497(3) .
C7 C8 1.533(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C3 C2 1.370(4) .
C3 C4 1.404(4) .
C3 H3 0.9500 .
C4 C10 1.510(4) .
C2 H2 0.9500 .
C16 C15 1.399(4) .
C16 C16A 1.513(4) .
C12 C13 1.396(4) .
C12 C12A 1.508(4) .
C16A C16C 1.519(5) .
C16A C16B 1.533(4) .
C16A H16A 1.0000 .
C12A C12C 1.530(4) .
C12A C12B 1.534(4) .
C12A H12A 1.0000 .
C10 C9 1.527(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C14 C13 1.372(5) .
C14 C15 1.385(4) .
C14 H14 0.9500 .
C8 C9 1.512(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C15 H15 0.9500 .
C13 H13 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C12C H12B 0.9800 .
C12C H12C 0.9800 .
C12C H12D 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
C16B H16D 0.9800 .
C16C H16F 0.9800 .
C16C H16G 0.9800 .
C16C H16E 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C12B H12G 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Ni1 Cl1 Ni1 90.98(14) . 3_765
N2 Ni1 Cl1 Ni1 167.04(6) . 3_765
Cl2 Ni1 Cl1 Ni1 -97.05(4) . 3_765
Cl1 Ni1 Cl1 Ni1 0.0 3_765 3_765
N1 Ni1 N2 C6 -20.06(16) . .
Cl2 Ni1 N2 C6 78.24(16) . .
Cl1 Ni1 N2 C6 -176.39(15) . .
Cl1 Ni1 N2 C6 -71.5(3) 3_765 .
N1 Ni1 N2 C11 161.43(18) . .
Cl2 Ni1 N2 C11 -100.27(17) . .
Cl1 Ni1 N2 C11 5.11(17) . .
Cl1 Ni1 N2 C11 110.0(3) 3_765 .
N2 Ni1 N1 C1 -168.3(2) . .
Cl2 Ni1 N1 C1 99.60(19) . .
Cl1 Ni1 N1 C1 -88.3(2) . .
Cl1 Ni1 N1 C1 1.26(19) 3_765 .
N2 Ni1 N1 C5 21.50(15) . .
Cl2 Ni1 N1 C5 -70.62(15) . .
Cl1 Ni1 N1 C5 101.52(18) . .
Cl1 Ni1 N1 C5 -168.96(14) 3_765 .
C6 N2 C11 C16 93.8(3) . .
Ni1 N2 C11 C16 -87.8(2) . .
C6 N2 C11 C12 -89.1(3) . .
Ni1 N2 C11 C12 89.3(2) . .
C5 N1 C1 C2 0.8(3) . .
Ni1 N1 C1 C2 -168.86(18) . .
C1 N1 C5 C4 -6.0(3) . .
Ni1 N1 C5 C4 164.99(17) . .
C1 N1 C5 C6 169.0(2) . .
Ni1 N1 C5 C6 -20.1(2) . .
C11 N2 C6 C5 -166.29(19) . .
Ni1 N2 C6 C5 15.2(2) . .
C11 N2 C6 C7 8.6(3) . .
Ni1 N2 C6 C7 -169.90(18) . .
N1 C5 C6 N2 3.1(3) . .
C4 C5 C6 N2 177.8(2) . .
N1 C5 C6 C7 -172.1(2) . .
C4 C5 C6 C7 2.6(3) . .
N2 C6 C7 C8 118.3(3) . .
C5 C6 C7 C8 -67.0(3) . .
N1 C5 C4 C3 6.1(3) . .
C6 C5 C4 C3 -168.2(2) . .
N1 C5 C4 C10 -168.5(2) . .
C6 C5 C4 C10 17.1(4) . .
C2 C3 C4 C5 -1.2(4) . .
C2 C3 C4 C10 173.8(2) . .
C4 C3 C2 C1 -3.7(4) . .
N1 C1 C2 C3 4.0(4) . .
C12 C11 C16 C15 -1.7(4) . .
N2 C11 C16 C15 175.3(2) . .
C12 C11 C16 C16A 176.8(2) . .
N2 C11 C16 C16A -6.1(4) . .
C16 C11 C12 C13 1.7(4) . .
N2 C11 C12 C13 -175.3(2) . .
C16 C11 C12 C12A -177.7(2) . .
N2 C11 C12 C12A 5.4(4) . .
C11 C16 C16A C16C -109.2(3) . .
C15 C16 C16A C16C 69.3(4) . .
C11 C16 C16A C16B 125.5(3) . .
C15 C16 C16A C16B -55.9(4) . .
C13 C12 C12A C12C -57.1(4) . .
C11 C12 C12A C12C 122.2(3) . .
C13 C12 C12A C12B 66.5(3) . .
C11 C12 C12A C12B -114.2(3) . .
C5 C4 C10 C9 40.1(4) . .
C3 C4 C10 C9 -134.5(3) . .
C6 C7 C8 C9 57.2(3) . .
C13 C14 C15 C16 0.9(5) . .
C11 C16 C15 C14 0.4(4) . .
C16A C16 C15 C14 -178.2(3) . .
C15 C14 C13 C12 -1.0(4) . .
C11 C12 C13 C14 -0.3(4) . .
C12A C12 C13 C14 179.1(3) . .
C7 C8 C9 C10 26.9(4) . .
C4 C10 C9 C8 -81.7(3) . .
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 0.163 0.432 0.637 10.7 2.3
2 0.336 0.932 0.863 10.7 2.2
3 0.663 0.068 0.137 10.7 2.3
4 0.837 0.568 0.363 10.7 2.1
