#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:12:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179235 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/55/4315518.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_4315518
loop_
_publ_author_name
'Hyun Young Kwak'
'Dae Won Ryu'
'Jin Wuk Lee'
'Jung Hee Yoon'
'Hyoung Chan Kim'
'Eui Kwan Koh'
'Jamin Krinsky'
'Chang Seop Hong'
_publ_section_title
;
 Cyanide-Bridged Fe(III)-Mn(III) Bimetallic Systems Assembled from
 thefac-Fe Tricyanide and Mn Schiff bases: Structures, Magnetic
 Properties, and Density Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4632
_journal_page_last               4642
_journal_paper_doi               10.1021/ic100301q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C38 H32 B Fe Mn N11 O2'
_chemical_formula_weight         796.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.595(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3691(17)
_cell_length_b                   14.118(2)
_cell_length_c                   23.229(3)
_cell_measurement_reflns_used    7778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1625
_cell_measurement_theta_min      2.3395
_cell_volume                     4054.8(10)
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       omega
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41750
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0722
_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)+(0.0814P)²+3.3745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                6327
_reflns_number_total             10055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100301q_si_006.cif
_cod_data_source_block           squeezed
_cod_database_code               4315518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25197(4) 0.80695(4) 0.19682(2) 0.02568(15) Uani 1 1 d . . .
C1 C 0.3837(3) 0.7844(3) 0.24124(16) 0.0282(8) Uani 1 1 d . . .
N1 N 0.4608(2) 0.7618(2) 0.26635(14) 0.0326(7) Uani 1 1 d . . .
C2 C 0.1914(3) 0.8697(3) 0.26192(18) 0.0336(9) Uani 1 1 d . . .
N2 N 0.1550(3) 0.9091(3) 0.30017(16) 0.0477(9) Uani 1 1 d . . .
C3 C 0.3055(3) 0.9290(3) 0.17593(16) 0.0277(8) Uani 1 1 d . . .
N3 N 0.3358(2) 1.0041(2) 0.16488(13) 0.0316(7) Uani 1 1 d . . .
N4 N 0.1961(2) 0.6811(2) 0.22053(15) 0.0326(7) Uani 1 1 d . . .
N5 N 0.1465(2) 0.6240(2) 0.18100(15) 0.0336(7) Uani 1 1 d . . .
N6 N 0.3135(2) 0.7471(2) 0.12871(14) 0.0307(7) Uani 1 1 d . . .
C4 C 0.1936(3) 0.6362(3) 0.27124(19) 0.0356(9) Uani 1 1 d . . .
H4 H 0.2230 0.6594 0.3057 0.043 Uiso 1 1 calc R . .
C5 C 0.1405(3) 0.5496(3) 0.2647(2) 0.0429(11) Uani 1 1 d . . .
H5 H 0.1270 0.5050 0.2931 0.052 Uiso 1 1 calc R . .
C6 C 0.1125(3) 0.5446(3) 0.2073(2) 0.0429(11) Uani 1 1 d . . .
H6 H 0.0760 0.4946 0.1893 0.051 Uiso 1 1 calc R . .
N7 N 0.2568(3) 0.6788(2) 0.09992(15) 0.0362(8) Uani 1 1 d . . .
N8 N 0.1174(2) 0.8247(2) 0.15098(13) 0.0288(7) Uani 1 1 d . . .
C7 C 0.4078(3) 0.7572(3) 0.10229(17) 0.0347(9) Uani 1 1 d . . .
H7 H 0.4617 0.8002 0.1129 0.042 Uiso 1 1 calc R . .
C8 C 0.4127(4) 0.6946(3) 0.0573(2) 0.0497(11) Uani 1 1 d . . .
H8 H 0.4695 0.6865 0.0325 0.060 Uiso 1 1 calc R . .
C9 C 0.3155(4) 0.6459(3) 0.05659(19) 0.0457(11) Uani 1 1 d . . .
H9 H 0.2947 0.5988 0.0306 0.055 Uiso 1 1 calc R . .
N9 N 0.0784(2) 0.7521(2) 0.11752(15) 0.0363(8) Uani 1 1 d . . .
N10 N 0.5028(3) 0.5598(2) 0.24642(14) 0.0401(8) Uani 1 1 d . . .
C10 C 0.0503(3) 0.8970(3) 0.14328(19) 0.0404(10) Uani 1 1 d . . .
H10 H 0.0575 0.9557 0.1612 0.049 Uiso 1 1 calc R . .
C11 C -0.0322(4) 0.8723(3) 0.1047(2) 0.0531(12) Uani 1 1 d . . .
H11 H -0.0896 0.9100 0.0918 0.064 Uiso 1 1 calc R . .
C12 C -0.0116(3) 0.7813(3) 0.0895(2) 0.0458(11) Uani 1 1 d . . .
H12 H -0.0532 0.7452 0.0638 0.055 Uiso 1 1 calc R . .
B1 B 0.1398(4) 0.6566(3) 0.1185(2) 0.0386(11) Uani 1 1 d . . .
H1 H 0.099(3) 0.609(3) 0.0906(17) 0.037(11) Uiso 1 1 d . . .
Mn1 Mn 0.57035(4) 0.63947(4) 0.30680(3) 0.03254(17) Uani 1 1 d . . .
N11 N 0.6899(3) 0.6560(3) 0.25208(17) 0.0476(10) Uani 1 1 d . . .
O1 O 0.45684(19) 0.61164(17) 0.35578(11) 0.0294(6) Uani 1 1 d . . .
O2 O 0.6384(2) 0.72361(19) 0.35821(13) 0.0394(7) Uani 1 1 d . . .
C13 C 0.7384(3) 0.7556(3) 0.3609(2) 0.0474(12) Uani 1 1 d . . .
C14 C 0.7644(4) 0.8145(3) 0.4126(2) 0.0523(14) Uani 1 1 d . . .
C15 C 0.6880(4) 0.8363(3) 0.4527(2) 0.0530(12) Uani 1 1 d . . .
H15 H 0.6172 0.8152 0.4473 0.064 Uiso 1 1 calc R . .
C16 C 0.7163(5) 0.8894(4) 0.5006(3) 0.0671(16) Uani 1 1 d . . .
H16 H 0.6635 0.9042 0.5268 0.081 Uiso 1 1 calc R . .
C17 C 0.8201(5) 0.9210(4) 0.5107(3) 0.0729(17) Uani 1 1 d . . .
H17 H 0.8381 0.9559 0.5435 0.088 Uiso 1 1 calc R . .
C18 C 0.8951(4) 0.9001(3) 0.4716(2) 0.0528(13) Uani 1 1 d . . .
H18 H 0.9656 0.9209 0.4787 0.063 Uiso 1 1 calc R . .
C19 C 0.8732(4) 0.8489(4) 0.4210(3) 0.0625(15) Uani 1 1 d . . .
C20 C 0.9446(4) 0.8275(4) 0.3791(3) 0.0696(16) Uani 1 1 d . . .
H20 H 1.0152 0.8487 0.3849 0.084 Uiso 1 1 calc R . .
C21 C 0.9235(4) 0.7791(4) 0.3305(3) 0.0644(15) Uani 1 1 d . . .
H21 H 0.9770 0.7701 0.3037 0.077 Uiso 1 1 calc R . .
C22 C 0.8131(3) 0.7401(4) 0.3199(2) 0.0531(13) Uani 1 1 d . . .
C23 C 0.7893(4) 0.6898(3) 0.2669(3) 0.0605(16) Uani 1 1 d . . .
C24 C 0.8759(4) 0.6762(5) 0.2220(3) 0.092(2) Uani 1 1 d . . .
H24A H 0.8457 0.6421 0.1896 0.138 Uiso 1 1 calc R . .
H24B H 0.9354 0.6410 0.2386 0.138 Uiso 1 1 calc R . .
H24C H 0.9010 0.7370 0.2095 0.138 Uiso 1 1 calc R . .
C25 C 0.6662(4) 0.6051(4) 0.1990(2) 0.0636(16) Uani 1 1 d . . .
H25A H 0.7028 0.5444 0.2000 0.076 Uiso 1 1 calc R . .
H25B H 0.6928 0.6410 0.1667 0.076 Uiso 1 1 calc R . .
C26 C 0.5454(5) 0.5896(4) 0.1908(2) 0.0615(15) Uani 1 1 d . . .
H26A H 0.5105 0.6478 0.1780 0.074 Uiso 1 1 calc R . .
H26B H 0.5314 0.5412 0.1619 0.074 Uiso 1 1 calc R . .
C27 C 0.4295(3) 0.4957(3) 0.25272(18) 0.0394(10) Uani 1 1 d . . .
C28 C 0.3756(4) 0.4504(4) 0.2009(2) 0.0583(14) Uani 1 1 d . . .
H28A H 0.4059 0.4758 0.1665 0.087 Uiso 1 1 calc R . .
H28B H 0.2994 0.4634 0.2008 0.087 Uiso 1 1 calc R . .
H28C H 0.3872 0.3832 0.2022 0.087 Uiso 1 1 calc R . .
C29 C 0.3965(3) 0.4682(3) 0.31036(18) 0.0328(9) Uani 1 1 d . . .
C30 C 0.3453(3) 0.3785(3) 0.3186(2) 0.0423(11) Uani 1 1 d . . .
H30 H 0.3341 0.3391 0.2870 0.051 Uiso 1 1 calc R . .
C31 C 0.3129(3) 0.3491(3) 0.3700(2) 0.0475(12) Uani 1 1 d . . .
H31 H 0.2823 0.2893 0.3736 0.057 Uiso 1 1 calc R . .
C32 C 0.3247(3) 0.4083(3) 0.4193(2) 0.0404(10) Uani 1 1 d . . .
C33 C 0.2907(4) 0.3815(4) 0.4746(2) 0.0628(15) Uani 1 1 d . . .
H33 H 0.2583 0.3226 0.4790 0.075 Uiso 1 1 calc R . .
C34 C 0.3034(5) 0.4377(5) 0.5210(2) 0.083(2) Uani 1 1 d . . .
H34 H 0.2804 0.4179 0.5569 0.100 Uiso 1 1 calc R . .
C35 C 0.3526(5) 0.5281(4) 0.5144(2) 0.0695(17) Uani 1 1 d . . .
H35 H 0.3613 0.5679 0.5461 0.083 Uiso 1 1 calc R . .
C36 C 0.3869(4) 0.5566(3) 0.46212(18) 0.0454(11) Uani 1 1 d . . .
H36 H 0.4196 0.6155 0.4586 0.055 Uiso 1 1 calc R . .
C37 C 0.3738(3) 0.4982(3) 0.41318(17) 0.0317(9) Uani 1 1 d . . .
C38 C 0.4115(3) 0.5267(2) 0.35811(16) 0.0267(8) Uani 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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C3 Fe1 C2 85.95(15) . . ?
C3 Fe1 C1 89.49(15) . . ?
C2 Fe1 C1 89.84(16) . . ?
C3 Fe1 N6 92.21(14) . . ?
C2 Fe1 N6 177.91(15) . . ?
C1 Fe1 N6 91.14(14) . . ?
C3 Fe1 N8 92.38(14) . . ?
C2 Fe1 N8 91.40(15) . . ?
C1 Fe1 N8 177.82(14) . . ?
N6 Fe1 N8 87.68(13) . . ?
C3 Fe1 N4 178.60(15) . . ?
C2 Fe1 N4 92.75(15) . . ?
C1 Fe1 N4 89.97(14) . . ?
N6 Fe1 N4 89.10(13) . . ?
N8 Fe1 N4 88.19(13) . . ?
N1 C1 Fe1 173.2(3) . . ?
C1 N1 Mn1 149.3(3) . . ?
N2 C2 Fe1 178.5(4) . . ?
N3 C3 Fe1 177.6(3) . . ?
C3 N3 Mn1 148.7(3) . 2_655 ?
C4 N4 N5 107.1(3) . . ?
C4 N4 Fe1 133.0(3) . . ?
N5 N4 Fe1 119.8(2) . . ?
C6 N5 N4 109.2(3) . . ?
C6 N5 B1 132.3(4) . . ?
N4 N5 B1 118.5(3) . . ?
C7 N6 N7 107.1(3) . . ?
C7 N6 Fe1 133.2(3) . . ?
N7 N6 Fe1 119.7(2) . . ?
N4 C4 C5 110.0(4) . . ?
C6 C5 C4 104.8(4) . . ?
N5 C6 C5 108.9(4) . . ?
C9 N7 N6 109.4(3) . . ?
C9 N7 B1 131.9(4) . . ?
N6 N7 B1 118.6(3) . . ?
C10 N8 N9 106.9(3) . . ?
C10 N8 Fe1 133.5(3) . . ?
N9 N8 Fe1 119.5(2) . . ?
N6 C7 C8 109.7(4) . . ?
C7 C8 C9 105.9(4) . . ?
N7 C9 C8 107.9(4) . . ?
C12 N9 N8 108.8(3) . . ?
C12 N9 B1 132.6(3) . . ?
N8 N9 B1 118.7(3) . . ?
C27 N10 C26 124.8(4) . . ?
C27 N10 Mn1 127.3(3) . . ?
C26 N10 Mn1 107.9(3) . . ?
N8 C10 C11 109.9(4) . . ?
C12 C11 C10 105.4(4) . . ?
N9 C12 C11 109.0(4) . . ?
N5 B1 N9 106.9(3) . . ?
N5 B1 N7 107.4(3) . . ?
N9 B1 N7 106.3(3) . . ?
O2 Mn1 O1 94.44(11) . . ?
O2 Mn1 N10 174.19(14) . . ?
O1 Mn1 N10 90.12(13) . . ?
O2 Mn1 N11 90.23(16) . . ?
O1 Mn1 N11 174.38(14) . . ?
N10 Mn1 N11 85.42(17) . . ?
O2 Mn1 N3 97.43(12) . 2_645 ?
O1 Mn1 N3 91.87(11) . 2_645 ?
N10 Mn1 N3 86.00(12) . 2_645 ?
N11 Mn1 N3 84.42(12) . 2_645 ?
O2 Mn1 N1 91.88(12) . . ?
O1 Mn1 N1 87.92(11) . . ?
N10 Mn1 N1 84.68(12) . . ?
N11 Mn1 N1 95.06(12) . . ?
N3 Mn1 N1 170.68(12) 2_645 . ?
C23 N11 C25 123.5(4) . . ?
C23 N11 Mn1 124.3(3) . . ?
C25 N11 Mn1 110.4(3) . . ?
C38 O1 Mn1 122.7(2) . . ?
C13 O2 Mn1 130.9(3) . . ?
O2 C13 C22 124.5(5) . . ?
O2 C13 C14 114.3(4) . . ?
C22 C13 C14 121.2(4) . . ?
C15 C14 C19 119.3(5) . . ?
C15 C14 C13 122.1(4) . . ?
C19 C14 C13 118.5(5) . . ?
C16 C15 C14 120.1(5) . . ?
C17 C16 C15 122.0(6) . . ?
C18 C17 C16 118.1(6) . . ?
C17 C18 C19 123.9(5) . . ?
C20 C19 C18 126.8(5) . . ?
C20 C19 C14 116.7(6) . . ?
C18 C19 C14 116.5(5) . . ?
C21 C20 C19 126.8(6) . . ?
C20 C21 C22 119.0(5) . . ?
C13 C22 C23 123.2(4) . . ?
C13 C22 C21 117.6(5) . . ?
C23 C22 C21 119.2(5) . . ?
N11 C23 C22 123.6(4) . . ?
N11 C23 C24 115.5(6) . . ?
C22 C23 C24 120.9(5) . . ?
N11 C25 C26 110.7(4) . . ?
N10 C26 C25 107.9(4) . . ?
N10 C27 C29 120.3(4) . . ?
N10 C27 C28 120.2(4) . . ?
C29 C27 C28 119.5(4) . . ?
C38 C29 C30 117.9(4) . . ?
C38 C29 C27 122.5(4) . . ?
C30 C29 C27 119.6(4) . . ?
C31 C30 C29 122.7(4) . . ?
C30 C31 C32 120.7(4) . . ?
C33 C32 C37 118.1(4) . . ?
C33 C32 C31 123.2(4) . . ?
C37 C32 C31 118.7(4) . . ?
C34 C33 C32 122.6(4) . . ?
C33 C34 C35 118.9(5) . . ?
C36 C35 C34 120.4(5) . . ?
C35 C36 C37 121.1(4) . . ?
C36 C37 C32 118.9(4) . . ?
C36 C37 C38 121.6(3) . . ?
C32 C37 C38 119.5(4) . . ?
O1 C38 C29 123.5(3) . . ?
O1 C38 C37 116.1(3) . . ?
C29 C38 C37 120.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.913(4) . ?
Fe1 C2 1.923(4) . ?
Fe1 C1 1.930(4) . ?
Fe1 N6 1.965(3) . ?
Fe1 N8 1.967(3) . ?
Fe1 N4 1.990(3) . ?
C1 N1 1.150(5) . ?
N1 Mn1 2.372(3) . ?
C2 N2 1.150(5) . ?
C3 N3 1.155(5) . ?
N3 Mn1 2.322(3) 2_655 ?
N4 C4 1.339(5) . ?
N4 N5 1.355(4) . ?
N5 C6 1.349(5) . ?
N5 B1 1.524(6) . ?
N6 C7 1.341(5) . ?
N6 N7 1.359(4) . ?
C4 C5 1.394(6) . ?
C5 C6 1.372(6) . ?
N7 C9 1.341(5) . ?
N7 B1 1.553(6) . ?
N8 C10 1.325(5) . ?
N8 N9 1.366(4) . ?
C7 C8 1.371(6) . ?
C8 C9 1.384(6) . ?
N9 C12 1.338(5) . ?
N9 B1 1.548(6) . ?
N10 C27 1.292(6) . ?
N10 C26 1.471(6) . ?
N10 Mn1 1.967(4) . ?
C10 C11 1.384(6) . ?
C11 C12 1.358(6) . ?
Mn1 O2 1.868(3) . ?
Mn1 O1 1.873(2) . ?
Mn1 N11 1.990(3) . ?
Mn1 N3 2.322(3) 2_645 ?
N11 C23 1.354(7) . ?
N11 C25 1.450(7) . ?
O1 C38 1.325(4) . ?
O2 C13 1.317(5) . ?
C13 C22 1.362(7) . ?
C13 C14 1.489(7) . ?
C14 C15 1.380(7) . ?
C14 C19 1.439(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.373(7) . ?
C17 C18 1.349(8) . ?
C18 C19 1.400(8) . ?
C19 C20 1.367(8) . ?
C20 C21 1.339(8) . ?
C21 C22 1.486(7) . ?
C22 C23 1.445(8) . ?
C23 C24 1.529(6) . ?
C25 C26 1.516(8) . ?
C27 C29 1.463(6) . ?
C27 C28 1.502(6) . ?
C29 C38 1.392(5) . ?
C29 C30 1.431(6) . ?
C30 C31 1.335(7) . ?
C31 C32 1.422(6) . ?
C32 C33 1.414(7) . ?
C32 C37 1.416(5) . ?
C33 C34 1.346(8) . ?
C34 C35 1.423(7) . ?
C35 C36 1.359(6) . ?
C36 C37 1.410(6) . ?
C37 C38 1.431(5) . ?
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 -0.002 0.001 0.000 341.3 64.6
2 -0.057 0.443 0.500 341.6 64.6
