#------------------------------------------------------------------------------
#$Date: 2021-04-09 07:18:25 +0300 (Fri, 09 Apr 2021) $
#$Revision: 263998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242623.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_7242623
loop_
_publ_author_name
'Yue, Erlin'
'Cao, Furong'
'Zhang, Jun'
'Zhang, Wenjuan'
'Jiang, Youshu'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Bimetallic aluminum complexes bearing novel
 spiro-phenanthrene-monoketone/OH derivatives: synthesis, characterization
 and the ring-opening polymerization of ε-caprolactone
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              13274
_journal_page_last               13281
_journal_paper_doi               10.1039/D1RA01288F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C54 H60 Al2 N2 O2'
_chemical_formula_weight         823.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-02-13 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.56(3)
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                107.73(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9047(18)
_cell_length_b                   11.867(2)
_cell_length_c                   13.494(3)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4693
_cell_measurement_theta_min      1.5817
_cell_volume                     1295.9(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.582
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             5922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01288f2.cif
_cod_data_source_block           Al1
_cod_original_cell_volume        1295.9(5)
_cod_database_code               7242623
_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   0.979
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16443(6) 0.08919(4) 1.01237(3) 0.02287(12) Uani 1 1 d . . . . .
O1 O -0.00717(13) -0.02341(9) 0.90786(8) 0.0223(2) Uani 1 1 d . . . . .
N1 N 0.27032(17) 0.11618(11) 0.87136(10) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.4934(2) 0.43149(16) 0.84957(15) 0.0380(4) Uani 1 1 d . . . . .
H20 H 0.5947 0.4959 0.8772 0.046 Uiso 1 1 calc R U . . .
C14 C 0.02582(18) -0.06842(13) 0.81534(11) 0.0219(3) Uani 1 1 d . . . . .
C5 C -0.12538(19) -0.13098(13) 0.72091(12) 0.0237(3) Uani 1 1 d . . . . .
C15 C 0.0498(2) 0.13247(14) 0.73340(12) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.0151 0.1116 0.6559 0.031 Uiso 1 1 calc R U . . .
C13 C 0.13386(18) 0.04118(13) 0.77926(11) 0.0230(3) Uani 1 1 d . . . . .
C6 C -0.0951(2) -0.14268(14) 0.62350(12) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.1953(2) -0.00752(14) 0.69480(12) 0.0252(3) Uani 1 1 d . . . . .
C25 C 0.11785(19) -0.15817(14) 0.84317(12) 0.0256(3) Uani 1 1 d . . . . .
H25A H 0.2277 -0.1152 0.8909 0.038 Uiso 1 1 calc R U . . .
H25B H 0.1283 -0.1973 0.7797 0.038 Uiso 1 1 calc R U . . .
H25C H 0.0559 -0.2189 0.8765 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1977(2) 0.24733(14) 0.76567(12) 0.0274(3) Uani 1 1 d . . . . .
C4 C -0.2856(2) -0.18018(14) 0.72556(13) 0.0286(3) Uani 1 1 d . . . . .
H4 H -0.3072 -0.1758 0.7910 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0759(2) -0.09959(14) 0.61677(12) 0.0260(3) Uani 1 1 d . . . . .
C8 C 0.1235(2) -0.15156(15) 0.53902(12) 0.0310(4) Uani 1 1 d . . . . .
H8 H 0.0442 -0.2158 0.4877 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3565(2) 0.03307(15) 0.69071(13) 0.0293(3) Uani 1 1 d . . . . .
H11 H 0.4369 0.0962 0.7426 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3510(2) 0.03478(16) 1.07910(12) 0.0303(3) Uani 1 1 d . . . . .
H26A H 0.3193 -0.0173 1.1285 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4475 0.1048 1.1159 0.045 Uiso 1 1 calc R U . . .
H26C H 0.3778 -0.0099 1.0257 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1887(2) 0.26159(14) 1.03556(14) 0.0334(4) Uani 1 1 d . . . . .
H27A H 0.0972 0.2752 0.9860 0.050 Uiso 1 1 calc R U . . .
H27B H 0.2932 0.3095 1.0256 0.050 Uiso 1 1 calc R U . . .
H27C H 0.1876 0.2853 1.1065 0.050 Uiso 1 1 calc R U . . .
C1 C -0.2275(2) -0.19610(15) 0.53405(13) 0.0319(4) Uani 1 1 d . . . . .
H1A H -0.2077 -0.2007 0.4681 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3227(2) 0.23346(14) 0.84359(12) 0.0265(3) Uani 1 1 d . . . . .
C22 C 0.2189(2) 0.35587(15) 0.73003(14) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.1332 0.3672 0.6779 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2852(2) -0.11060(17) 0.53576(13) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.3161 -0.1460 0.4819 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4748(2) 0.32372(15) 0.88775(13) 0.0307(4) Uani 1 1 d . . . . .
C24 C 0.7716(3) 0.4027(2) 1.0072(2) 0.0644(7) Uani 1 1 d . . . . .
H24A H 0.8171 0.4166 0.9485 0.097 Uiso 1 1 calc R U . . .
H24B H 0.8475 0.3801 1.0616 0.097 Uiso 1 1 calc R U . . .
H24C H 0.7569 0.4762 1.0349 0.097 Uiso 1 1 calc R U . . .
C2 C -0.3867(2) -0.24220(16) 0.54028(13) 0.0351(4) Uani 1 1 d . . . . .
H2 H -0.4758 -0.2780 0.4790 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0957(2) 0.14814(15) 0.76661(14) 0.0314(4) Uani 1 1 d . . . . .
H16A H -0.1882 0.0723 0.7455 0.047 Uiso 1 1 calc R U . . .
H16B H -0.1291 0.2107 0.7334 0.047 Uiso 1 1 calc R U . . .
H16C H -0.0631 0.1715 0.8423 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4017(2) -0.01785(17) 0.61124(13) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.5124 0.0110 0.6087 0.041 Uiso 1 1 calc R U . . .
C3 C -0.4154(2) -0.23589(16) 0.63611(14) 0.0336(4) Uani 1 1 d . . . . .
H3 H -0.5241 -0.2697 0.6410 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6081(2) 0.30331(17) 0.97138(15) 0.0390(4) Uani 1 1 d . . . . .
H23A H 0.5669 0.2881 1.0324 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6261 0.2295 0.9454 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3692(3) 0.44789(16) 0.77273(16) 0.0418(4) Uani 1 1 d . . . . .
H21 H 0.3870 0.5228 0.7490 0.050 Uiso 1 1 calc R U . . .
H1 H 0.349(2) 0.0896(16) 0.8854(14) 0.022(4) 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 0.0030 0.0020 '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'
Al Al 0.0650 0.0510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
_geom_angle_publ_flag
O1 Al1 C27 122.84(7) . . ?
O1 Al1 O1 79.51(5) . 2_557 ?
C27 Al1 O1 100.87(7) . 2_557 ?
O1 Al1 C26 115.68(7) . . ?
C27 Al1 C26 120.09(8) . . ?
O1 Al1 C26 100.96(6) 2_557 . ?
O1 Al1 N1 79.59(5) . . ?
C27 Al1 N1 90.18(7) . . ?
O1 Al1 N1 159.10(5) 2_557 . ?
C26 Al1 N1 88.41(6) . . ?
O1 Al1 Al1 41.25(4) . 2_557 ?
C27 Al1 Al1 117.90(7) . 2_557 ?
O1 Al1 Al1 38.26(4) 2_557 2_557 ?
C26 Al1 Al1 113.61(6) . 2_557 ?
N1 Al1 Al1 120.85(5) . 2_557 ?
C14 O1 Al1 119.40(9) . . ?
C14 O1 Al1 135.19(9) . 2_557 ?
Al1 O1 Al1 100.49(5) . 2_557 ?
C18 N1 C13 105.03(12) . . ?
C18 N1 Al1 120.19(10) . . ?
C13 N1 Al1 105.35(9) . . ?
C18 N1 H1 110.3(13) . . ?
C13 N1 H1 112.3(12) . . ?
Al1 N1 H1 103.6(12) . . ?
C21 C20 C19 122.30(17) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O1 C14 C5 116.15(12) . . ?
O1 C14 C25 108.42(12) . . ?
C5 C14 C25 108.12(12) . . ?
O1 C14 C13 107.55(12) . . ?
C5 C14 C13 105.58(12) . . ?
C25 C14 C13 111.00(12) . . ?
C4 C5 C6 118.48(14) . . ?
C4 C5 C14 124.94(14) . . ?
C6 C5 C14 116.52(14) . . ?
C17 C15 C16 111.63(13) . . ?
C17 C15 C13 99.95(12) . . ?
C16 C15 C13 120.33(13) . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C13 C15 H15 108.1 . . ?
N1 C13 C12 112.91(13) . . ?
N1 C13 C14 108.42(12) . . ?
C12 C13 C14 107.59(12) . . ?
N1 C13 C15 103.63(12) . . ?
C12 C13 C15 106.95(12) . . ?
C14 C13 C15 117.48(13) . . ?
C1 C6 C5 119.48(15) . . ?
C1 C6 C7 120.60(15) . . ?
C5 C6 C7 119.92(14) . . ?
C11 C12 C7 119.52(15) . . ?
C11 C12 C13 124.60(14) . . ?
C7 C12 C13 115.88(14) . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C17 C18 120.11(15) . . ?
C22 C17 C15 129.72(16) . . ?
C18 C17 C15 110.17(14) . . ?
C5 C4 C3 121.18(16) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C8 C7 C12 119.30(15) . . ?
C8 C7 C6 122.03(15) . . ?
C12 C7 C6 118.59(14) . . ?
C9 C8 C7 120.71(16) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C12 C11 C10 120.58(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C1 C6 120.94(16) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C17 C18 C19 123.11(15) . . ?
C17 C18 N1 110.28(14) . . ?
C19 C18 N1 126.60(15) . . ?
C17 C22 C21 118.14(17) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C8 C9 C10 119.85(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C18 C19 C20 115.55(16) . . ?
C18 C19 C23 121.03(15) . . ?
C20 C19 C23 123.42(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 C1 119.53(16) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
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 . . ?
C9 C10 C11 119.98(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C2 C3 C4 120.26(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C24 C23 C19 116.60(17) . . ?
C24 C23 H23A 108.1 . . ?
C19 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C19 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C20 C21 C22 120.77(17) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
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
Al1 O1 1.8669(15) . ?
Al1 C27 1.9813(17) . ?
Al1 O1 1.9882(13) 2_557 ?
Al1 C26 1.9960(18) . ?
Al1 N1 2.3291(15) . ?
Al1 Al1 2.9647(15) 2_557 ?
O1 C14 1.4504(18) . ?
O1 Al1 1.9882(13) 2_557 ?
N1 C18 1.4388(19) . ?
N1 C13 1.490(2) . ?
N1 H1 0.841(19) . ?
C20 C21 1.387(3) . ?
C20 C19 1.395(2) . ?
C20 H20 0.9500 . ?
C14 C5 1.539(2) . ?
C14 C25 1.545(2) . ?
C14 C13 1.558(2) . ?
C5 C4 1.387(2) . ?
C5 C6 1.411(2) . ?
C15 C17 1.519(2) . ?
C15 C16 1.530(2) . ?
C15 C13 1.576(2) . ?
C15 H15 1.0000 . ?
C13 C12 1.527(2) . ?
C6 C1 1.400(2) . ?
C6 C7 1.480(2) . ?
C12 C11 1.385(2) . ?
C12 C7 1.407(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 C22 1.386(2) . ?
C17 C18 1.387(2) . ?
C4 C3 1.392(2) . ?
C4 H4 0.9500 . ?
C7 C8 1.393(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C11 C10 1.392(2) . ?
C11 H11 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9500 . ?
C18 C19 1.395(2) . ?
C22 C21 1.393(3) . ?
C22 H22 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C19 C23 1.513(3) . ?
C24 C23 1.502(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 Al1 O1 C14 104.93(11) . . . . ?
O1 Al1 O1 C14 -158.83(12) 2_557 . . . ?
C26 Al1 O1 C14 -61.61(12) . . . . ?
N1 Al1 O1 C14 21.52(10) . . . . ?
Al1 Al1 O1 C14 -158.83(12) 2_557 . . . ?
C27 Al1 O1 Al1 -96.24(8) . . . 2_557 ?
O1 Al1 O1 Al1 0.001(0) 2_557 . . 2_557 ?
C26 Al1 O1 Al1 97.22(7) . . . 2_557 ?
N1 Al1 O1 Al1 -179.65(6) . . . 2_557 ?
Al1 O1 C14 C5 -163.01(10) . . . . ?
Al1 O1 C14 C5 47.25(18) 2_557 . . . ?
Al1 O1 C14 C25 75.07(13) . . . . ?
Al1 O1 C14 C25 -74.68(16) 2_557 . . . ?
Al1 O1 C14 C13 -45.04(14) . . . . ?
Al1 O1 C14 C13 165.22(10) 2_557 . . . ?
O1 C14 C5 C4 -21.2(2) . . . . ?
C25 C14 C5 C4 100.88(17) . . . . ?
C13 C14 C5 C4 -140.26(15) . . . . ?
O1 C14 C5 C6 161.56(13) . . . . ?
C25 C14 C5 C6 -76.35(16) . . . . ?
C13 C14 C5 C6 42.51(17) . . . . ?
C18 N1 C13 C12 82.84(15) . . . . ?
Al1 N1 C13 C12 -149.31(10) . . . . ?
C18 N1 C13 C14 -158.05(12) . . . . ?
Al1 N1 C13 C14 -30.19(13) . . . . ?
C18 N1 C13 C15 -32.51(15) . . . . ?
Al1 N1 C13 C15 95.35(11) . . . . ?
O1 C14 C13 N1 47.22(15) . . . . ?
C5 C14 C13 N1 171.84(12) . . . . ?
C25 C14 C13 N1 -71.23(15) . . . . ?
O1 C14 C13 C12 169.64(11) . . . . ?
C5 C14 C13 C12 -65.75(15) . . . . ?
C25 C14 C13 C12 51.18(15) . . . . ?
O1 C14 C13 C15 -69.73(16) . . . . ?
C5 C14 C13 C15 54.88(16) . . . . ?
C25 C14 C13 C15 171.82(12) . . . . ?
C17 C15 C13 N1 29.98(14) . . . . ?
C16 C15 C13 N1 -92.44(16) . . . . ?
C17 C15 C13 C12 -89.53(14) . . . . ?
C16 C15 C13 C12 148.05(14) . . . . ?
C17 C15 C13 C14 149.50(13) . . . . ?
C16 C15 C13 C14 27.1(2) . . . . ?
C4 C5 C6 C1 4.1(2) . . . . ?
C14 C5 C6 C1 -178.46(14) . . . . ?
C4 C5 C6 C7 -175.30(14) . . . . ?
C14 C5 C6 C7 2.1(2) . . . . ?
N1 C13 C12 C11 -14.0(2) . . . . ?
C14 C13 C12 C11 -133.57(15) . . . . ?
C15 C13 C12 C11 99.37(17) . . . . ?
N1 C13 C12 C7 166.36(13) . . . . ?
C14 C13 C12 C7 46.76(17) . . . . ?
C15 C13 C12 C7 -80.30(16) . . . . ?
C16 C15 C17 C22 -68.3(2) . . . . ?
C13 C15 C17 C22 163.31(17) . . . . ?
C16 C15 C17 C18 110.67(16) . . . . ?
C13 C15 C17 C18 -17.71(16) . . . . ?
C6 C5 C4 C3 -2.5(2) . . . . ?
C14 C5 C4 C3 -179.64(15) . . . . ?
C11 C12 C7 C8 2.5(2) . . . . ?
C13 C12 C7 C8 -177.78(14) . . . . ?
C11 C12 C7 C6 179.19(14) . . . . ?
C13 C12 C7 C6 -1.1(2) . . . . ?
C1 C6 C7 C8 -28.5(2) . . . . ?
C5 C6 C7 C8 150.93(15) . . . . ?
C1 C6 C7 C12 154.96(15) . . . . ?
C5 C6 C7 C12 -25.6(2) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C6 C7 C8 C9 -178.89(15) . . . . ?
C7 C12 C11 C10 -1.1(2) . . . . ?
C13 C12 C11 C10 179.20(15) . . . . ?
C5 C6 C1 C2 -2.8(3) . . . . ?
C7 C6 C1 C2 176.60(16) . . . . ?
C22 C17 C18 C19 -1.8(3) . . . . ?
C15 C17 C18 C19 179.09(15) . . . . ?
C22 C17 C18 N1 177.14(15) . . . . ?
C15 C17 C18 N1 -1.95(18) . . . . ?
C13 N1 C18 C17 22.32(17) . . . . ?
Al1 N1 C18 C17 -95.94(14) . . . . ?
C13 N1 C18 C19 -158.77(16) . . . . ?
Al1 N1 C18 C19 82.98(19) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C15 C17 C22 C21 -179.53(17) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
N1 C18 C19 C20 -177.77(16) . . . . ?
C17 C18 C19 C23 -179.00(16) . . . . ?
N1 C18 C19 C23 2.2(3) . . . . ?
C21 C20 C19 C18 -0.1(3) . . . . ?
C21 C20 C19 C23 179.94(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C18 C19 C23 C24 175.1(2) . . . . ?
C20 C19 C23 C24 -4.9(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C17 C22 C21 C20 -0.7(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
_platon_squeeze_void_content
1 0.032 0.500 0.500 281 87 ' '
