#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:24:37 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129680.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_4129680
loop_
_publ_author_name
'Jin, Kyoung Joo'
'Collum, David B.'
_publ_section_title
;
 Solid-State and Solution Structures of Glycinimine-Derived Lithium
 Enolates.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14446
_journal_page_last               14455
_journal_paper_doi               10.1021/jacs.5b09524
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C68 H64 Li4 N4 O8'
_chemical_formula_sum            'C68 H64 Li4 N4 O8'
_chemical_formula_weight         1092.99
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.483(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9263(16)
_cell_length_b                   12.4099(7)
_cell_length_c                   22.9880(14)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.50
_cell_volume                     7078.4(7)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35462
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0475
_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)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                5881
_reflns_number_total             8788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b09524_si_004.cif
_cod_data_source_block           jj9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129680
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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
Li1 Li -0.00543(8) 0.96709(17) 0.30741(9) 0.0302(5) Uani 1 1 d .
Li2 Li 0.05295(8) 1.12324(17) 0.26234(9) 0.0298(4) Uani 1 1 d .
O1 O -0.00513(3) 1.12552(7) 0.31278(3) 0.0263(2) Uani 1 1 d .
O2 O -0.00493(3) 1.20151(8) 0.40283(4) 0.0330(2) Uani 1 1 d .
O3 O 0.05840(3) 0.96621(7) 0.26003(4) 0.0274(2) Uani 1 1 d .
O4 O 0.14283(3) 0.89408(8) 0.26484(4) 0.0354(2) Uani 1 1 d .
N1 N -0.09310(4) 1.24285(9) 0.27369(4) 0.0283(2) Uani 1 1 d .
N2 N 0.03400(4) 0.84490(9) 0.35147(4) 0.0297(2) Uani 1 1 d .
C1 C -0.02636(5) 1.19406(10) 0.34625(5) 0.0263(3) Uani 1 1 d .
C2 C -0.06960(5) 1.25978(10) 0.33028(5) 0.0292(3) Uani 1 1 d .
C3 C -0.09125(6) 1.33466(13) 0.37408(6) 0.0436(4) Uani 1 1 d .
H3A H -0.0826 1.3060 0.4136 0.065 Uiso 1 1 calc R
H3B H -0.1305 1.3407 0.3659 0.065 Uiso 1 1 calc R
H3C H -0.0748 1.4060 0.3712 0.065 Uiso 1 1 calc R
C4 C 0.04949(5) 1.16530(12) 0.41572(6) 0.0351(3) Uani 1 1 d .
H4A H 0.0523 1.0900 0.4036 0.053 Uiso 1 1 calc R
H4B H 0.0597 1.1712 0.4578 0.053 Uiso 1 1 calc R
H4C H 0.0736 1.2099 0.3946 0.053 Uiso 1 1 calc R
C5 C -0.12956(5) 1.30287(11) 0.24535(5) 0.0305(3) Uani 1 1 d .
C6 C -0.15442(5) 1.26179(11) 0.18843(6) 0.0318(3) Uani 1 1 d .
C7 C -0.15714(5) 1.15129(12) 0.17716(6) 0.0371(3) Uani 1 1 d .
H7 H -0.1452(6) 1.0985(13) 0.2098(7) 0.045(4) Uiso 1 1 d .
C8 C -0.17873(6) 1.11206(16) 0.12360(7) 0.0477(4) Uani 1 1 d .
H8 H -0.1780(7) 1.0336(16) 0.1160(8) 0.060(5) Uiso 1 1 d .
C9 C -0.19876(6) 1.18242(17) 0.08044(7) 0.0526(4) Uani 1 1 d .
H9 H -0.2138(7) 1.1559(15) 0.0438(8) 0.062(5) Uiso 1 1 d .
C10 C -0.19725(7) 1.29072(17) 0.09092(7) 0.0540(4) Uani 1 1 d .
H10 H -0.2101(7) 1.3440(14) 0.0627(8) 0.054(5) Uiso 1 1 d .
C11 C -0.17520(6) 1.33164(15) 0.14430(6) 0.0436(4) Uani 1 1 d .
H11 H -0.1720(6) 1.4107(13) 0.1512(7) 0.039(4) Uiso 1 1 d .
C12 C -0.14629(6) 1.41312(12) 0.26253(6) 0.0375(3) Uani 1 1 d .
C13 C -0.10841(8) 1.49607(13) 0.26887(7) 0.0493(4) Uani 1 1 d .
H13 H -0.0689(8) 1.4774(14) 0.2647(8) 0.064(5) Uiso 1 1 d .
C14 C -0.12394(12) 1.59946(17) 0.28182(8) 0.0728(6) Uani 1 1 d .
H14 H -0.0953(10) 1.659(2) 0.2874(11) 0.107(9) Uiso 1 1 d .
C15 C -0.17716(15) 1.6204(2) 0.28908(10) 0.0939(10) Uani 1 1 d .
H15 H -0.1890(10) 1.685(2) 0.2952(11) 0.105(8) Uiso 1 1 d .
C16 C -0.21471(12) 1.5401(3) 0.28294(9) 0.0870(9) Uani 1 1 d .
H16 H -0.2507(11) 1.558(2) 0.2872(11) 0.107(8) Uiso 1 1 d .
C17 C -0.20010(7) 1.43564(18) 0.26894(7) 0.0572(5) Uani 1 1 d .
H17 H -0.2281(8) 1.3781(15) 0.2669(8) 0.060(5) Uiso 1 1 d .
C18 C 0.09287(5) 0.89850(10) 0.28487(5) 0.0275(3) Uani 1 1 d .
C19 C 0.08405(5) 0.83106(11) 0.33041(6) 0.0314(3) Uani 1 1 d .
C20 C 0.12856(6) 0.76035(13) 0.35812(7) 0.0441(4) Uani 1 1 d .
H20A H 0.1239 0.6868 0.3429 0.066 Uiso 1 1 calc R
H20B H 0.1273 0.7596 0.4006 0.066 Uiso 1 1 calc R
H20C H 0.1635 0.7886 0.3489 0.066 Uiso 1 1 calc R
C21 C 0.14669(6) 0.93186(13) 0.20688(6) 0.0400(3) Uani 1 1 d .
H21A H 0.1215 0.8916 0.1796 0.060 Uiso 1 1 calc R
H21B H 0.1835 0.9213 0.1965 0.060 Uiso 1 1 calc R
H21C H 0.1376 1.0087 0.2047 0.060 Uiso 1 1 calc R
C22 C 0.01185(5) 0.78021(11) 0.38679(5) 0.0306(3) Uani 1 1 d .
C23 C -0.03860(5) 0.81867(11) 0.40951(5) 0.0319(3) Uani 1 1 d .
C24 C -0.04505(6) 0.92763(12) 0.42191(6) 0.0374(3) Uani 1 1 d .
H24 H -0.0156(6) 0.9784(11) 0.4174(6) 0.031(4) Uiso 1 1 d .
C25 C -0.09314(7) 0.96609(14) 0.44010(7) 0.0461(4) Uani 1 1 d .
H25 H -0.0971(8) 1.0480(16) 0.4497(8) 0.070(6) Uiso 1 1 d .
C26 C -0.13513(7) 0.89658(14) 0.44660(7) 0.0474(4) Uani 1 1 d .
H26 H -0.1713(7) 0.9249(14) 0.4585(7) 0.056(5) Uiso 1 1 d .
C27 C -0.12893(6) 0.78763(15) 0.43593(6) 0.0448(4) Uani 1 1 d .
H27 H -0.1567(7) 0.7404(14) 0.4434(7) 0.055(5) Uiso 1 1 d .
C28 C -0.08094(6) 0.74882(13) 0.41813(6) 0.0369(3) Uani 1 1 d .
H28 H -0.0767(6) 0.6693(13) 0.4098(6) 0.044(4) Uiso 1 1 d .
C29 C 0.02986(5) 0.66934(11) 0.40357(6) 0.0319(3) Uani 1 1 d .
C30 C 0.04028(6) 0.64125(12) 0.46199(6) 0.0364(3) Uani 1 1 d .
H30 H 0.0375(6) 0.6974(12) 0.4919(7) 0.038(4) Uiso 1 1 d .
C31 C 0.05669(7) 0.53767(12) 0.47739(7) 0.0438(4) Uani 1 1 d .
H31 H 0.0659(7) 0.5201(13) 0.5176(8) 0.053(5) Uiso 1 1 d .
C32 C 0.06151(7) 0.46133(13) 0.43525(7) 0.0461(4) Uani 1 1 d .
H32 H 0.0710(8) 0.3923(16) 0.4460(8) 0.066(6) Uiso 1 1 d .
C33 C 0.04982(7) 0.48694(13) 0.37715(8) 0.0491(4) Uani 1 1 d .
H33 H 0.0532(7) 0.4346(15) 0.3488(8) 0.059(5) Uiso 1 1 d .
C34 C 0.03436(6) 0.59101(12) 0.36118(7) 0.0424(4) Uani 1 1 d .
H34 H 0.0262(6) 0.6113(13) 0.3198(8) 0.051(5) Uiso 1 1 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'
Li Li -0.0003 0.0001 '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'
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
O3 Li1 O1 93.10(9) 2 .
O3 Li1 O3 94.62(9) 2 .
O1 Li1 O3 92.34(9) . .
O3 Li1 N2 131.07(12) 2 .
O1 Li1 N2 135.82(12) . .
O3 Li1 N2 84.00(9) . .
O3 Li1 Li1 48.48(7) 2 2
O1 Li1 Li1 93.54(6) . 2
O3 Li1 Li1 46.15(7) . 2
N2 Li1 Li1 113.76(9) . 2
O3 Li1 Li2 92.77(9) 2 .
O1 Li1 Li2 46.06(7) . .
O3 Li1 Li2 46.41(7) . .
N2 Li1 Li2 118.52(10) . .
Li1 Li1 Li2 60.74(7) 2 .
O3 Li1 C18 114.05(9) 2 .
O1 Li1 C18 109.25(9) . .
O3 Li1 C18 27.41(5) . .
N2 Li1 C18 56.77(6) . .
Li1 Li1 C18 68.32(8) 2 .
Li2 Li1 C18 67.52(7) . .
O3 Li1 Li2 46.05(7) 2 2
O1 Li1 Li2 47.41(7) . 2
O3 Li1 Li2 90.41(9) . 2
N2 Li1 Li2 173.55(12) . 2
Li1 Li1 Li2 59.83(7) 2 2
Li2 Li1 Li2 58.64(10) . 2
C18 Li1 Li2 117.79(9) . 2
O1 Li2 O3 95.08(10) . .
O1 Li2 O1 95.66(9) . 2
O3 Li2 O1 91.60(9) . 2
O1 Li2 N1 131.63(12) . 2
O3 Li2 N1 133.29(12) . 2
O1 Li2 N1 85.01(9) 2 2
O1 Li2 Li2 48.85(7) . 2
O3 Li2 Li2 93.71(7) . 2
O1 Li2 Li2 46.83(7) 2 2
N1 Li2 Li2 115.91(9) 2 2
O1 Li2 C1 114.92(10) . 2
O3 Li2 C1 108.34(9) . 2
O1 Li2 C1 27.73(4) 2 2
N1 Li2 C1 57.39(6) 2 2
Li2 Li2 C1 69.27(8) 2 2
O1 Li2 Li1 47.00(7) . .
O3 Li2 Li1 48.22(7) . .
O1 Li2 Li1 92.47(9) 2 .
N1 Li2 Li1 177.03(12) 2 .
Li2 Li2 Li1 61.14(7) 2 .
C1 Li2 Li1 120.15(9) 2 .
O1 Li2 Li1 93.16(9) . 2
O3 Li2 Li1 45.55(7) . 2
O1 Li2 Li1 46.41(7) 2 2
N1 Li2 Li1 119.32(10) 2 2
Li2 Li2 Li1 60.22(7) 2 2
C1 Li2 Li1 68.12(7) 2 2
Li1 Li2 Li1 59.44(10) . 2
O1 Li2 C2 128.53(10) . 2
O3 Li2 C2 124.78(10) . 2
O1 Li2 C2 56.74(6) 2 2
N1 Li2 C2 28.32(5) 2 2
Li2 Li2 C2 93.13(9) 2 2
C1 Li2 C2 29.08(4) 2 2
Li1 Li2 C2 149.21(10) . 2
Li1 Li2 C2 94.09(8) 2 2
C1 O1 Li2 137.42(10) . .
C1 O1 Li1 133.97(10) . .
Li2 O1 Li1 86.93(9) . .
C1 O1 Li2 106.18(9) . 2
Li2 O1 Li2 84.32(9) . 2
Li1 O1 Li2 86.18(9) . 2
C1 O2 C4 116.98(9) . .
C18 O3 Li1 136.81(10) . 2
C18 O3 Li2 132.85(10) . .
Li1 O3 Li2 88.41(9) 2 .
C18 O3 Li1 106.89(9) . .
Li1 O3 Li1 85.37(9) 2 .
Li2 O3 Li1 85.37(9) . .
C18 O4 C21 116.50(10) . .
C5 N1 C2 126.42(11) . .
C5 N1 Li2 124.57(10) . 2
C2 N1 Li2 108.35(10) . 2
C22 N2 C19 126.08(11) . .
C22 N2 Li1 124.00(11) . .
C19 N2 Li1 109.08(10) . .
O1 C1 O2 117.88(10) . .
O1 C1 C2 125.92(11) . .
O2 C1 C2 116.19(10) . .
O1 C1 Li2 46.09(7) . 2
O2 C1 Li2 162.86(10) . 2
C2 C1 Li2 80.04(8) . 2
C1 C2 N1 114.21(10) . .
C1 C2 C3 120.63(11) . .
N1 C2 C3 124.91(11) . .
C1 C2 Li2 70.88(8) . 2
N1 C2 Li2 43.33(7) . 2
C3 C2 Li2 167.25(10) . 2
N1 C5 C6 117.25(11) . .
N1 C5 C12 126.24(11) . .
C6 C5 C12 116.37(11) . .
C11 C6 C7 117.85(13) . .
C11 C6 C5 121.49(13) . .
C7 C6 C5 120.66(12) . .
C8 C7 C6 121.23(15) . .
C9 C8 C7 120.04(17) . .
C10 C9 C8 119.63(16) . .
C9 C10 C11 121.11(16) . .
C10 C11 C6 120.14(17) . .
C17 C12 C13 119.36(16) . .
C17 C12 C5 120.52(15) . .
C13 C12 C5 120.00(13) . .
C14 C13 C12 120.48(19) . .
C15 C14 C13 119.6(3) . .
C16 C15 C14 120.5(2) . .
C15 C16 C17 120.8(2) . .
C12 C17 C16 119.2(2) . .
O3 C18 O4 117.65(11) . .
O3 C18 C19 125.69(11) . .
O4 C18 C19 116.65(11) . .
O3 C18 Li1 45.69(7) . .
O4 C18 Li1 162.09(10) . .
C19 C18 Li1 80.27(8) . .
C18 C19 N2 113.83(11) . .
C18 C19 C20 120.77(11) . .
N2 C19 C20 124.97(11) . .
N2 C22 C23 116.42(11) . .
N2 C22 C29 126.66(12) . .
C23 C22 C29 116.80(11) . .
C28 C23 C24 118.04(13) . .
C28 C23 C22 121.86(12) . .
C24 C23 C22 120.09(12) . .
C25 C24 C23 120.91(14) . .
C26 C25 C24 120.27(15) . .
C25 C26 C27 119.60(14) . .
C26 C27 C28 120.33(15) . .
C27 C28 C23 120.79(15) . .
C30 C29 C34 118.89(13) . .
C30 C29 C22 120.49(12) . .
C34 C29 C22 120.57(12) . .
C31 C30 C29 120.26(14) . .
C32 C31 C30 120.37(15) . .
C31 C32 C33 120.14(15) . .
C32 C33 C34 119.96(15) . .
C33 C34 C29 120.34(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O3 1.938(2) 2
Li1 O1 1.970(2) .
Li1 O3 2.012(2) .
Li1 N2 2.025(2) .
Li1 Li1 2.679(4) 2
Li1 Li2 2.690(3) .
Li1 C18 2.691(2) .
Li1 Li2 2.714(3) 2
Li2 O1 1.940(2) .
Li2 O3 1.955(2) .
Li2 O1 2.003(2) 2
Li2 N1 2.012(2) 2
Li2 Li2 2.646(4) 2
Li2 C1 2.670(2) 2
Li2 Li1 2.714(3) 2
Li2 C2 2.783(2) 2
O1 C1 1.2934(14) .
O1 Li2 2.003(2) 2
O2 C1 1.3610(14) .
O2 C4 1.4327(15) .
O3 C18 1.2947(14) .
O3 Li1 1.938(2) 2
O4 C18 1.3694(14) .
O4 C21 1.4244(16) .
N1 C5 1.3008(16) .
N1 C2 1.3907(16) .
N1 Li2 2.012(2) 2
N2 C22 1.3016(16) .
N2 C19 1.3911(16) .
C1 C2 1.3734(17) .
C1 Li2 2.670(2) 2
C2 C3 1.5075(18) .
C2 Li2 2.783(2) 2
C5 C6 1.4836(18) .
C5 C12 1.4944(19) .
C6 C11 1.396(2) .
C6 C7 1.396(2) .
C7 C8 1.384(2) .
C8 C9 1.379(3) .
C9 C10 1.365(3) .
C10 C11 1.392(2) .
C12 C17 1.392(2) .
C12 C13 1.395(2) .
C13 C14 1.381(3) .
C14 C15 1.378(4) .
C15 C16 1.366(4) .
C16 C17 1.392(3) .
C18 C19 1.3744(18) .
C19 C20 1.5073(18) .
C22 C23 1.4857(18) .
C22 C29 1.4867(18) .
C23 C28 1.395(2) .
C23 C24 1.394(2) .
C24 C25 1.391(2) .
C25 C26 1.375(2) .
C26 C27 1.385(2) .
C27 C28 1.387(2) .
C29 C30 1.3878(18) .
C29 C34 1.388(2) .
C30 C31 1.385(2) .
C31 C32 1.368(2) .
C32 C33 1.377(2) .
C33 C34 1.387(2) .
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 0.250 0.250 0.000 367 76 ' '
2 0.750 -0.250 0.000 367 76 ' '
3 0.750 0.250 0.500 367 76 ' '
4 0.250 -0.250 0.500 367 76 ' '
5 0.500 0.233 0.250 6 1 ' '
6 0.000 0.267 0.750 6 1 ' '
7 0.000 0.733 0.250 6 1 ' '
8 0.500 0.767 0.750 6 1 ' '
