#------------------------------------------------------------------------------
#$Date: 2017-06-08 08:04:40 +0300 (Thu, 08 Jun 2017) $
#$Revision: 197643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228445.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_7228445
loop_
_publ_author_name
'Kong, Feng'
'Li, Meng'
'Zhou, Xigeng'
'Zhang, Lixin'
_publ_section_title
;
 Synthesis, structure and reactivity of guanidinate rare earth metal
 bis(o-aminobenzyl) complexes
;
_journal_issue                   47
_journal_name_full               'RSC Adv.'
_journal_page_first              29752
_journal_paper_doi               10.1039/C7RA04524G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C57 H72 Lu N5'
_chemical_formula_weight         1002.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.986(7)
_cell_length_b                   24.986(7)
_cell_length_c                   47.359(9)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.129
_cell_measurement_theta_min      2.527
_cell_volume                     25605(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            27469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.630
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.508661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+10.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4323
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra04524g2.cif
_cod_data_source_block           a20301b
_cod_original_cell_volume        25605(15)
_cod_database_code               7228445
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Lu1 Lu 0.66011(2) -0.00655(2) 0.4167 0.04093(9) Uani 1 2 d S T P
N1 N 0.74044(11) 0.07622(12) 0.39332(5) 0.0466(6) Uani 1 1 d . . .
N2 N 0.82817(14) 0.16151(14) 0.4167 0.0502(9) Uani 1 2 d S T P
N3 N 0.58409(12) -0.04404(14) 0.37351(6) 0.0567(7) Uani 1 1 d . . .
C1 C 0.77303(17) 0.10636(17) 0.4167 0.0436(10) Uani 1 2 d S T P
C2 C 0.86593(15) 0.18856(17) 0.39097(7) 0.0590(9) Uani 1 1 d . . .
H2A H 0.8611 0.2230 0.3849 0.071 Uiso 1 1 calc R U .
H2B H 0.8496 0.1577 0.3761 0.071 Uiso 1 1 calc R U .
C3 C 0.93335(16) 0.21082(19) 0.39404(7) 0.0651(10) Uani 1 1 d . . .
C4 C 0.9551(2) 0.1718(3) 0.40080(10) 0.0982(15) Uani 1 1 d . . .
H4 H 0.9275 0.1304 0.4046 0.118 Uiso 1 1 calc R U .
C5 C 1.0191(3) 0.1942(4) 0.40202(13) 0.127(2) Uani 1 1 d . . .
H5 H 1.0339 0.1677 0.4063 0.153 Uiso 1 1 calc R U .
C6 C 1.0597(2) 0.2561(4) 0.39678(12) 0.138(3) Uani 1 1 d . . .
H6 H 1.1021 0.2717 0.3980 0.165 Uiso 1 1 calc R U .
C7 C 1.0378(2) 0.2933(3) 0.39005(11) 0.133(3) Uani 1 1 d . . .
H7 H 1.0653 0.3349 0.3865 0.160 Uiso 1 1 calc R U .
C8 C 0.97626(18) 0.2717(2) 0.38832(8) 0.0916(15) Uani 1 1 d . . .
H8 H 0.9625 0.2987 0.3831 0.110 Uiso 1 1 calc R U .
C9 C 0.74835(14) 0.09651(17) 0.36454(7) 0.0553(9) Uani 1 1 d . . .
C10 C 0.76067(16) 0.0610(2) 0.34467(7) 0.0673(11) Uani 1 1 d . . .
C11 C 0.7609(2) 0.0752(3) 0.31606(9) 0.1000(17) Uani 1 1 d . . .
H11 H 0.7691 0.0531 0.3026 0.120 Uiso 1 1 calc R U .
C12 C 0.7494(3) 0.1203(3) 0.30731(10) 0.113(2) Uani 1 1 d . . .
H12 H 0.7494 0.1283 0.2881 0.135 Uiso 1 1 calc R U .
C13 C 0.7380(2) 0.1537(2) 0.32640(10) 0.0917(16) Uani 1 1 d . . .
H13 H 0.7299 0.1841 0.3199 0.110 Uiso 1 1 calc R U .
C14 C 0.73798(16) 0.14412(18) 0.35538(8) 0.0651(10) Uani 1 1 d . . .
C15 C 0.7745(2) 0.0113(2) 0.35397(9) 0.0831(13) Uani 1 1 d . . .
H15 H 0.7465 -0.0101 0.3698 0.100 Uiso 1 1 calc R U .
C16 C 0.8388(3) 0.0376(3) 0.36553(15) 0.150(3) Uani 1 1 d . . .
H16A H 0.8682 0.0622 0.3513 0.225 Uiso 1 1 calc R U .
H16B H 0.8456 0.0045 0.3710 0.225 Uiso 1 1 calc R U .
H16C H 0.8436 0.0629 0.3817 0.225 Uiso 1 1 calc R U .
C17 C 0.7626(2) -0.0382(3) 0.33227(11) 0.118(2) Uani 1 1 d . . .
H17A H 0.7940 -0.0211 0.3179 0.177 Uiso 1 1 calc R U .
H17B H 0.7228 -0.0526 0.3238 0.177 Uiso 1 1 calc R U .
H17C H 0.7636 -0.0720 0.3413 0.177 Uiso 1 1 calc R U .
C18 C 0.7286(2) 0.18539(19) 0.37556(10) 0.0760(12) Uani 1 1 d . . .
H18 H 0.7464 0.1837 0.3937 0.091 Uiso 1 1 calc R U .
C19 C 0.6607(3) 0.1645(3) 0.38070(13) 0.1152(19) Uani 1 1 d . . .
H19A H 0.6409 0.1625 0.3630 0.173 Uiso 1 1 calc R U .
H19B H 0.6576 0.1935 0.3929 0.173 Uiso 1 1 calc R U .
H19C H 0.6407 0.1244 0.3894 0.173 Uiso 1 1 calc R U .
C20 C 0.7614(3) 0.2535(2) 0.36620(13) 0.124(2) Uani 1 1 d . . .
H20A H 0.8037 0.2668 0.3617 0.186 Uiso 1 1 calc R U .
H20B H 0.7598 0.2785 0.3812 0.186 Uiso 1 1 calc R U .
H20C H 0.7411 0.2576 0.3498 0.186 Uiso 1 1 calc R U .
C21 C 0.57322(16) 0.00766(17) 0.42453(8) 0.0595(9) Uani 1 1 d . . .
H21A H 0.5683 0.0131 0.4444 0.071 Uiso 1 1 calc R U .
H21B H 0.5776 0.0432 0.4142 0.071 Uiso 1 1 calc R U .
C22 C 0.52101(16) -0.04970(18) 0.41387(8) 0.0622(9) Uani 1 1 d . . .
C23 C 0.52599(15) -0.07791(17) 0.38905(8) 0.0609(9) Uani 1 1 d . . .
C24 C 0.4787(2) -0.1335(2) 0.38011(12) 0.0985(16) Uani 1 1 d . . .
H24 H 0.4822 -0.1508 0.3633 0.118 Uiso 1 1 calc R U .
C25 C 0.4244(2) -0.1643(3) 0.39647(14) 0.128(2) Uani 1 1 d . . .
H25 H 0.3924 -0.2027 0.3908 0.154 Uiso 1 1 calc R U .
C26 C 0.4192(2) -0.1375(3) 0.42070(13) 0.120(2) Uani 1 1 d . . .
H26 H 0.3832 -0.1575 0.4314 0.144 Uiso 1 1 calc R U .
C27 C 0.46571(19) -0.0823(2) 0.42918(10) 0.0867(13) Uani 1 1 d . . .
H27 H 0.4611 -0.0651 0.4458 0.104 Uiso 1 1 calc R U .
C28 C 0.58212(18) 0.0045(2) 0.35612(8) 0.0782(12) Uani 1 1 d . . .
H28A H 0.5514 -0.0146 0.3417 0.117 Uiso 1 1 calc R U .
H28B H 0.6218 0.0301 0.3476 0.117 Uiso 1 1 calc R U .
H28C H 0.5720 0.0294 0.3679 0.117 Uiso 1 1 calc R U .
C29 C 0.59598(19) -0.0826(2) 0.35387(8) 0.0770(12) Uani 1 1 d . . .
H29A H 0.5939 -0.1170 0.3639 0.116 Uiso 1 1 calc R U .
H29B H 0.6363 -0.0584 0.3457 0.116 Uiso 1 1 calc R U .
H29C H 0.5654 -0.0977 0.3392 0.116 Uiso 1 1 calc R U .
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'
Lu Lu -0.4720 5.8584 '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
N1 Lu1 N1 57.04(11) 10_545 .
N1 Lu1 C21 112.70(11) 10_545 10_545
N1 Lu1 C21 106.24(11) . 10_545
N1 Lu1 C21 106.23(11) 10_545 .
N1 Lu1 C21 112.70(11) . .
C21 Lu1 C21 135.49(18) 10_545 .
N1 Lu1 N3 148.61(9) 10_545 .
N1 Lu1 N3 95.52(9) . .
C21 Lu1 N3 87.97(11) 10_545 .
C21 Lu1 N3 68.05(11) . .
N1 Lu1 N3 95.52(9) 10_545 10_545
N1 Lu1 N3 148.61(9) . 10_545
C21 Lu1 N3 68.05(11) 10_545 10_545
C21 Lu1 N3 87.96(11) . 10_545
N3 Lu1 N3 114.57(13) . 10_545
C1 N1 C9 129.8(3) . .
C1 N1 Lu1 96.8(2) . .
C9 N1 Lu1 132.36(19) . .
C1 N2 C2 123.17(18) . 10_545
C1 N2 C2 123.17(17) . .
C2 N2 C2 113.7(4) 10_545 .
C23 N3 C29 113.9(3) . .
C23 N3 C28 108.8(3) . .
C29 N3 C28 106.5(3) . .
C23 N3 Lu1 98.4(2) . .
C29 N3 Lu1 112.2(2) . .
C28 N3 Lu1 117.0(2) . .
N1 C1 N1 109.4(4) 10_545 .
N1 C1 N2 125.29(19) 10_545 .
N1 C1 N2 125.29(19) . .
N2 C2 C3 115.6(3) . .
N2 C2 H2A 108.4 . .
C3 C2 H2A 108.4 . .
N2 C2 H2B 108.4 . .
C3 C2 H2B 108.4 . .
H2A C2 H2B 107.4 . .
C4 C3 C8 117.7(4) . .
C4 C3 C2 122.2(4) . .
C8 C3 C2 120.1(4) . .
C3 C4 C5 120.2(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.4(6) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C7 C6 C5 119.6(5) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 121.2(6) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C7 C8 C3 121.9(6) . .
C7 C8 H8 119.0 . .
C3 C8 H8 119.0 . .
C14 C9 C10 120.7(3) . .
C14 C9 N1 122.8(3) . .
C10 C9 N1 116.2(3) . .
C11 C10 C9 117.0(5) . .
C11 C10 C15 121.1(4) . .
C9 C10 C15 121.8(3) . .
C12 C11 C10 122.0(5) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C13 C12 C11 120.3(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 122.3(5) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C9 117.7(4) . .
C13 C14 C18 119.6(4) . .
C9 C14 C18 122.7(3) . .
C16 C15 C10 112.3(4) . .
C16 C15 C17 109.5(4) . .
C10 C15 C17 116.1(4) . .
C16 C15 H15 106.1 . .
C10 C15 H15 106.1 . .
C17 C15 H15 106.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 113.2(4) . .
C14 C18 C20 113.2(4) . .
C19 C18 C20 108.1(4) . .
C14 C18 H18 107.3 . .
C19 C18 H18 107.3 . .
C20 C18 H18 107.3 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 Lu1 103.4(2) . .
C22 C21 H21A 111.1 . .
Lu1 C21 H21A 111.1 . .
C22 C21 H21B 111.1 . .
Lu1 C21 H21B 111.1 . .
H21A C21 H21B 109.1 . .
C27 C22 C23 116.6(4) . .
C27 C22 C21 121.8(4) . .
C23 C22 C21 121.3(3) . .
C24 C23 C22 121.3(4) . .
C24 C23 N3 122.5(4) . .
C22 C23 N3 116.2(3) . .
C23 C24 C25 119.6(5) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 119.6(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C27 C26 C25 120.5(5) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C22 122.4(5) . .
C26 C27 H27 118.8 . .
C22 C27 H27 118.8 . .
N3 C28 H28A 109.5 . .
N3 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N3 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N3 C29 H29A 109.5 . .
N3 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N3 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N1 2.319(3) 10_545
Lu1 N1 2.319(3) .
Lu1 C21 2.398(4) 10_545
Lu1 C21 2.398(4) .
Lu1 N3 2.624(3) .
Lu1 N3 2.624(3) 10_545
N1 C1 1.356(3) .
N1 C9 1.433(4) .
N2 C1 1.378(5) .
N2 C2 1.480(4) 10_545
N2 C2 1.480(4) .
N3 C23 1.462(4) .
N3 C29 1.473(5) .
N3 C28 1.487(5) .
C1 N1 1.356(3) 10_545
C2 C3 1.494(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.371(6) .
C3 C8 1.381(6) .
C4 C5 1.405(7) .
C4 H4 0.9300 .
C5 C6 1.384(9) .
C5 H5 0.9300 .
C6 C7 1.332(10) .
C6 H6 0.9300 .
C7 C8 1.354(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C14 1.407(5) .
C9 C10 1.429(5) .
C10 C11 1.400(6) .
C10 C15 1.511(6) .
C11 C12 1.360(7) .
C11 H11 0.9300 .
C12 C13 1.353(8) .
C12 H12 0.9300 .
C13 C14 1.393(5) .
C13 H13 0.9300 .
C14 C18 1.508(6) .
C15 C16 1.502(6) .
C15 C17 1.518(6) .
C15 H15 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.525(7) .
C18 C20 1.538(6) .
C18 H18 0.9800 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.463(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.404(5) .
C22 C23 1.408(5) .
C23 C24 1.364(6) .
C24 C25 1.410(7) .
C24 H24 0.9300 .
C25 C26 1.368(7) .
C25 H25 0.9300 .
C26 C27 1.346(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 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
_platon_squeeze_void_content
1 0.000 0.000 -0.001 1393 303 ' '
2 0.017 0.500 0.017 7 0 ' '
3 0.017 0.517 0.517 7 0 ' '
4 0.150 0.317 0.350 7 0 ' '
5 0.150 0.833 0.850 7 0 ' '
6 0.333 0.667 0.007 1374 301 ' '
7 0.167 0.817 0.317 7 0 ' '
8 0.167 0.851 0.351 7 0 ' '
9 0.167 0.350 0.817 7 0 ' '
10 0.167 0.315 0.851 7 0 ' '
11 0.185 0.351 0.315 7 0 ' '
12 0.185 0.833 0.815 7 0 ' '
13 0.317 0.150 0.150 7 0 ' '
14 0.317 0.167 0.650 7 0 ' '
15 0.351 0.185 0.185 7 0 ' '
16 0.351 0.167 0.685 7 0 ' '
17 0.483 0.983 0.017 7 0 ' '
18 0.483 0.500 0.517 7 0 ' '
19 0.500 0.517 0.017 7 0 ' '
20 0.667 0.333 0.173 1374 301 ' '
21 0.500 0.017 0.483 7 0 ' '
22 0.500 0.982 0.518 6 0 ' '
23 0.500 0.482 0.982 6 0 ' '
24 0.518 0.500 0.482 6 0 ' '
25 0.518 0.018 0.982 6 0 ' '
26 0.650 0.833 0.317 7 0 ' '
27 0.650 0.817 0.817 7 0 ' '
28 0.685 0.833 0.351 7 0 ' '
29 0.685 0.851 0.851 7 0 ' '
30 0.817 0.167 0.183 7 0 ' '
31 0.817 0.650 0.683 7 0 ' '
32 0.833 0.683 0.150 7 0 ' '
33 0.833 0.649 0.185 7 0 ' '
34 0.833 0.150 0.650 7 0 ' '
35 0.833 0.185 0.685 7 0 ' '
36 0.851 0.167 0.149 7 0 ' '
37 0.851 0.685 0.649 7 0 ' '
38 0.982 0.482 0.482 6 0 ' '
39 0.982 0.500 0.982 6 0 ' '
