#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/67/4066729.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_4066729
loop_
_publ_author_name
'Tabernero, Vanessa'
'Mosquera, Marta E. G.'
'Cuenca, Tomás'
_publ_section_title
;
 Synthesis and Structural Characterization of a Novel Aluminum Amidato
 Derivative Exhibiting a Rare 16-Membered Wheel Containing Four Aluminum
 Centers
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3642
_journal_paper_doi               10.1021/om1005963
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C40 H68 Al4 N4 O4. 0.5 C7 H8'
_chemical_formula_sum            'C43.5 H72 Al4 N4 O4'
_chemical_formula_weight         822.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.028(13)
_cell_angle_beta                 102.054(12)
_cell_angle_gamma                117.194(13)
_cell_formula_units_Z            2
_cell_length_a                   13.305(3)
_cell_length_b                   14.328(3)
_cell_length_c                   15.4189(19)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      3.456
_cell_volume                     2475.4(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49612
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.221
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6486
_reflns_number_total             11285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005963_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2475.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H72 Al4 N4 O4'
_cod_database_code               4066729
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.11792(8) 0.85890(8) 0.32940(6) 0.0289(2) Uani 1 1 d .
Al2 Al 0.16938(8) 0.92268(8) 0.72831(6) 0.0274(2) Uani 1 1 d .
N1 N 0.1017(2) 0.8517(2) 0.45306(16) 0.0259(5) Uani 1 1 d .
N2 N -0.0096(2) 0.8967(2) 0.30757(16) 0.0259(5) Uani 1 1 d .
O1 O 0.16614(18) 0.90425(18) 0.60970(13) 0.0309(5) Uani 1 1 d .
O2 O -0.0841(2) 1.00817(18) 0.27703(14) 0.0327(5) Uani 1 1 d .
Al3 Al 0.66354(8) 0.42390(8) 0.81095(6) 0.0311(2) Uani 1 1 d .
Al4 Al 0.47247(8) 0.72323(8) 0.86741(6) 0.0305(2) Uani 1 1 d .
N3 N 0.5629(2) 0.6448(2) 0.86604(16) 0.0268(5) Uani 1 1 d .
N4 N 0.5328(2) 0.2997(2) 1.00976(16) 0.0278(5) Uani 1 1 d .
O3 O 0.5957(2) 0.50795(17) 0.81210(14) 0.0336(5) Uani 1 1 d .
O4 O 0.6313(2) 0.37165(18) 0.90813(15) 0.0361(5) Uani 1 1 d .
C1 C 0.1806(3) 0.8735(2) 0.53343(19) 0.0250(6) Uani 1 1 d .
C2 C -0.0308(3) 0.9580(2) 0.25609(19) 0.0261(6) Uani 1 1 d .
C3 C 0.5697(3) 0.5822(2) 0.79886(19) 0.0278(6) Uani 1 1 d .
C4 C 0.6148(3) 0.3144(2) 0.9668(2) 0.0283(6) Uani 1 1 d .
C5 C 0.2682(3) 0.9910(3) 0.3401(3) 0.0454(9) Uani 1 1 d .
H31A H 0.2772 0.9954 0.2791 0.068 Uiso 1 1 calc R
H31B H 0.3349 0.9876 0.3780 0.068 Uiso 1 1 calc R
H31C H 0.2668 1.0552 0.3687 0.068 Uiso 1 1 calc R
C6 C 0.0610(4) 0.7121(3) 0.2536(2) 0.0428(8) Uani 1 1 d .
H33A H 0.0697 0.7170 0.1925 0.064 Uiso 1 1 calc R
H33B H -0.0226 0.6653 0.2483 0.064 Uiso 1 1 calc R
H33C H 0.1078 0.6816 0.2827 0.064 Uiso 1 1 calc R
C7 C 0.0800(3) 0.7798(3) 0.7527(3) 0.0449(9) Uani 1 1 d .
H29A H 0.0815 0.7896 0.8170 0.067 Uiso 1 1 calc R
H29B H 0.1162 0.7357 0.7398 0.067 Uiso 1 1 calc R
H29C H -0.0022 0.7433 0.7133 0.067 Uiso 1 1 calc R
C8 C 0.3320(3) 1.0245(3) 0.8095(2) 0.0399(8) Uani 1 1 d .
H24A H 0.3317 1.0333 0.8734 0.060 Uiso 1 1 calc R
H24B H 0.3607 1.0949 0.7944 0.060 Uiso 1 1 calc R
H24C H 0.3843 0.9956 0.8008 0.060 Uiso 1 1 calc R
C9 C 0.8358(3) 0.5171(3) 0.8361(3) 0.0520(10) Uani 1 1 d .
H6A H 0.8518 0.5447 0.7826 0.078 Uiso 1 1 calc R
H6B H 0.8753 0.4749 0.8492 0.078 Uiso 1 1 calc R
H6C H 0.8660 0.5781 0.8891 0.078 Uiso 1 1 calc R
C10 C 0.5723(4) 0.3004(3) 0.7005(2) 0.0479(9) Uani 1 1 d .
H39A H 0.5879 0.3263 0.6462 0.072 Uiso 1 1 calc R
H39B H 0.4875 0.2682 0.6938 0.072 Uiso 1 1 calc R
H39C H 0.5963 0.2458 0.7070 0.072 Uiso 1 1 calc R
C11 C 0.2913(3) 0.8619(3) 0.5428(2) 0.0330(7) Uani 1 1 d .
C12 C 0.2891(4) 0.7901(3) 0.6109(2) 0.0466(9) Uani 1 1 d .
H5A H 0.3583 0.7802 0.6186 0.070 Uiso 1 1 calc R
H5B H 0.2166 0.7193 0.5868 0.070 Uiso 1 1 calc R
H5C H 0.2909 0.8255 0.6702 0.070 Uiso 1 1 calc R
C13 C 0.4010(3) 0.9754(3) 0.5823(3) 0.0446(9) Uani 1 1 d .
H37A H 0.4728 0.9697 0.5889 0.067 Uiso 1 1 calc R
H37B H 0.4012 1.0072 0.6424 0.067 Uiso 1 1 calc R
H37C H 0.3990 1.0216 0.5408 0.067 Uiso 1 1 calc R
C14 C 0.2955(3) 0.8040(3) 0.4529(2) 0.0413(8) Uani 1 1 d .
H30A H 0.3683 0.7995 0.4649 0.062 Uiso 1 1 calc R
H30B H 0.2943 0.8450 0.4067 0.062 Uiso 1 1 calc R
H30C H 0.2267 0.7307 0.4304 0.062 Uiso 1 1 calc R
C15 C -0.0112(2) 0.8444(2) 0.45258(19) 0.0255(6) Uani 1 1 d .
C16 C -0.0712(3) 0.8032(3) 0.5165(2) 0.0338(7) Uani 1 1 d .
H18 H -0.0357 0.7820 0.5645 0.041 Uiso 1 1 calc R
C17 C -0.1813(3) 0.7935(3) 0.5099(2) 0.0399(8) Uani 1 1 d .
H20 H -0.2188 0.7694 0.5552 0.048 Uiso 1 1 calc R
C18 C -0.2373(3) 0.8191(3) 0.4372(2) 0.0371(8) Uani 1 1 d .
H23 H -0.3123 0.8131 0.4332 0.045 Uiso 1 1 calc R
C19 C -0.1828(3) 0.8532(2) 0.3705(2) 0.0294(6) Uani 1 1 d .
H14 H -0.2232 0.8664 0.3192 0.035 Uiso 1 1 calc R
C20 C 0.5782(4) 0.8777(3) 0.8746(3) 0.0472(9) Uani 1 1 d .
H35A H 0.5794 0.8870 0.8128 0.071 Uiso 1 1 calc R
H35B H 0.6585 0.9007 0.9122 0.071 Uiso 1 1 calc R
H35C H 0.5490 0.9218 0.9022 0.071 Uiso 1 1 calc R
C21 C -0.0685(2) 0.8686(2) 0.37769(18) 0.0244(6) Uani 1 1 d .
C22 C 0.0053(3) 0.9728(3) 0.1677(2) 0.0318(7) Uani 1 1 d .
C23 C -0.1077(3) 0.9479(3) 0.0924(2) 0.0402(8) Uani 1 1 d .
H25A H -0.0895 0.9561 0.0344 0.060 Uiso 1 1 calc R
H25B H -0.1344 0.9986 0.1107 0.060 Uiso 1 1 calc R
H25C H -0.1703 0.8735 0.0845 0.060 Uiso 1 1 calc R
C24 C 0.0478(3) 0.8960(3) 0.1326(2) 0.0403(8) Uani 1 1 d .
H1A H 0.0683 0.9108 0.0765 0.061 Uiso 1 1 calc R
H1B H -0.0155 0.8207 0.1197 0.061 Uiso 1 1 calc R
H1C H 0.1177 0.9077 0.1794 0.061 Uiso 1 1 calc R
C25 C 0.1005(3) 1.0927(3) 0.1835(2) 0.0433(8) Uani 1 1 d .
H4A H 0.1242 1.1035 0.1279 0.065 Uiso 1 1 calc R
H4B H 0.1697 1.1110 0.2345 0.065 Uiso 1 1 calc R
H4C H 0.0679 1.1395 0.1982 0.065 Uiso 1 1 calc R
C30 C 0.3101(3) 0.6261(3) 0.7816(2) 0.0444(9) Uani 1 1 d .
H40A H 0.3094 0.6355 0.7196 0.067 Uiso 1 1 calc R
H40B H 0.2544 0.6445 0.8011 0.067 Uiso 1 1 calc R
H40C H 0.2866 0.5506 0.7818 0.067 Uiso 1 1 calc R
C31 C 0.5465(3) 0.5915(3) 0.6987(2) 0.0363(7) Uani 1 1 d .
C32 C 0.4303(4) 0.4888(3) 0.6402(3) 0.0520(10) Uani 1 1 d .
H7A H 0.4141 0.4928 0.5762 0.078 Uiso 1 1 calc R
H7B H 0.3649 0.4839 0.6628 0.078 Uiso 1 1 calc R
H7C H 0.4381 0.4246 0.6444 0.078 Uiso 1 1 calc R
C33 C 0.5421(4) 0.6957(3) 0.6855(2) 0.0486(9) Uani 1 1 d .
H3A H 0.5274 0.6955 0.6204 0.073 Uiso 1 1 calc R
H3B H 0.6180 0.7597 0.7210 0.073 Uiso 1 1 calc R
H3C H 0.4783 0.6974 0.7066 0.073 Uiso 1 1 calc R
C34 C 0.6504(4) 0.5948(3) 0.6655(3) 0.0511(10) Uani 1 1 d .
H2A H 0.6381 0.6003 0.6019 0.077 Uiso 1 1 calc R
H2B H 0.6535 0.5283 0.6695 0.077 Uiso 1 1 calc R
H2C H 0.7252 0.6577 0.7043 0.077 Uiso 1 1 calc R
C40 C 0.6960(3) 0.2632(3) 0.9843(2) 0.0367(7) Uani 1 1 d .
C41 C 0.8249(3) 0.3546(4) 1.0338(3) 0.0605(12) Uani 1 1 d .
H41A H 0.8481 0.4097 0.9988 0.091 Uiso 1 1 calc R
H41B H 0.8780 0.3242 1.0385 0.091 Uiso 1 1 calc R
H41C H 0.8303 0.3877 1.0953 0.091 Uiso 1 1 calc R
C42 C 0.6909(4) 0.2085(3) 0.8895(3) 0.0510(10) Uani 1 1 d .
H38A H 0.7167 0.2626 0.8538 0.076 Uiso 1 1 calc R
H38B H 0.6094 0.1509 0.8571 0.076 Uiso 1 1 calc R
H38C H 0.7432 0.1774 0.8975 0.076 Uiso 1 1 calc R
C43 C 0.6553(3) 0.1749(3) 1.0372(3) 0.0465(9) Uani 1 1 d .
H36A H 0.7107 0.1472 1.0466 0.070 Uiso 1 1 calc R
H36B H 0.5760 0.1155 1.0019 0.070 Uiso 1 1 calc R
H36C H 0.6534 0.2058 1.0967 0.070 Uiso 1 1 calc R
C44 C 0.4436(3) 0.3290(2) 0.97555(19) 0.0266(6) Uani 1 1 d .
C45 C 0.3957(3) 0.3192(3) 0.8821(2) 0.0313(7) Uani 1 1 d .
H15 H 0.4270 0.2980 0.8383 0.038 Uiso 1 1 calc R
C46 C 0.3037(3) 0.3398(3) 0.8531(2) 0.0378(8) Uani 1 1 d .
H26 H 0.2747 0.3362 0.7903 0.045 Uiso 1 1 calc R
C47 C 0.7463(3) 0.6339(3) 1.0835(2) 0.0397(8) Uani 1 1 d .
H28 H 0.8093 0.6196 1.1031 0.048 Uiso 1 1 calc R
C48 C 0.7042(3) 0.6288(3) 0.9924(2) 0.0342(7) Uani 1 1 d .
H21 H 0.7414 0.6146 0.9501 0.041 Uiso 1 1 calc R
C49 C 0.6077(3) 0.6442(2) 0.96115(19) 0.0268(6) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
N1 Al1 C6 110.45(14) . .
N1 Al1 N2 87.47(10) . .
C6 Al1 N2 110.55(14) . .
N1 Al1 C5 108.75(14) . .
C6 Al1 C5 125.47(17) . .
N2 Al1 C5 107.55(14) . .
O1 Al2 O2 96.93(10) . 2_576
O1 Al2 C7 109.28(14) . .
O2 Al2 C7 110.11(14) 2_576 .
O1 Al2 C8 110.88(13) . .
O2 Al2 C8 108.54(14) 2_576 .
C7 Al2 C8 118.87(16) . .
C1 N1 C15 119.1(2) . .
C1 N1 Al1 131.8(2) . .
C15 N1 Al1 107.48(17) . .
C2 N2 C21 119.2(2) . .
C2 N2 Al1 131.6(2) . .
C21 N2 Al1 107.54(17) . .
C1 O1 Al2 161.2(2) . .
C2 O2 Al2 163.42(19) . 2_576
O4 Al3 O3 98.77(11) . .
O4 Al3 C9 110.57(15) . .
O3 Al3 C9 108.99(15) . .
O4 Al3 C10 107.47(15) . .
O3 Al3 C10 109.36(14) . .
C9 Al3 C10 119.66(18) . .
N4 Al4 C20 111.00(14) 2_667 .
N4 Al4 C30 107.23(14) 2_667 .
C20 Al4 C30 126.94(16) . .
N4 Al4 N3 87.46(10) 2_667 .
C20 Al4 N3 109.17(14) . .
C30 Al4 N3 107.89(14) . .
C3 N3 C49 119.2(2) . .
C3 N3 Al4 132.7(2) . .
C49 N3 Al4 106.80(18) . .
C4 N4 C44 119.2(2) . .
C4 N4 Al4 131.3(2) . 2_667
C44 N4 Al4 107.79(18) . 2_667
C3 O3 Al3 162.2(2) . .
C4 O4 Al3 163.6(2) . .
O1 C1 N1 121.0(3) . .
O1 C1 C11 115.1(2) . .
N1 C1 C11 123.9(3) . .
O2 C2 N2 121.4(3) . .
O2 C2 C22 115.3(2) . .
N2 C2 C22 123.3(3) . .
O3 C3 N3 122.5(3) . .
O3 C3 C31 114.2(3) . .
N3 C3 C31 123.3(3) . .
O4 C4 N4 121.8(3) . .
O4 C4 C40 115.4(3) . .
N4 C4 C40 122.7(3) . .
Al1 C5 H31A 109.5 . .
Al1 C5 H31B 109.5 . .
H31A C5 H31B 109.5 . .
Al1 C5 H31C 109.5 . .
H31A C5 H31C 109.5 . .
H31B C5 H31C 109.5 . .
Al1 C6 H33A 109.5 . .
Al1 C6 H33B 109.5 . .
H33A C6 H33B 109.5 . .
Al1 C6 H33C 109.5 . .
H33A C6 H33C 109.5 . .
H33B C6 H33C 109.5 . .
Al2 C7 H29A 109.5 . .
Al2 C7 H29B 109.5 . .
H29A C7 H29B 109.5 . .
Al2 C7 H29C 109.5 . .
H29A C7 H29C 109.5 . .
H29B C7 H29C 109.5 . .
Al2 C8 H24A 109.5 . .
Al2 C8 H24B 109.5 . .
H24A C8 H24B 109.5 . .
Al2 C8 H24C 109.5 . .
H24A C8 H24C 109.5 . .
H24B C8 H24C 109.5 . .
Al3 C9 H6A 109.5 . .
Al3 C9 H6B 109.5 . .
H6A C9 H6B 109.5 . .
Al3 C9 H6C 109.5 . .
H6A C9 H6C 109.5 . .
H6B C9 H6C 109.5 . .
Al3 C10 H39A 109.5 . .
Al3 C10 H39B 109.5 . .
H39A C10 H39B 109.5 . .
Al3 C10 H39C 109.5 . .
H39A C10 H39C 109.5 . .
H39B C10 H39C 109.5 . .
C1 C11 C14 114.7(3) . .
C1 C11 C13 108.1(3) . .
C14 C11 C13 110.8(3) . .
C1 C11 C12 106.8(3) . .
C14 C11 C12 106.3(3) . .
C13 C11 C12 110.0(3) . .
C11 C12 H5A 109.5 . .
C11 C12 H5B 109.5 . .
H5A C12 H5B 109.5 . .
C11 C12 H5C 109.5 . .
H5A C12 H5C 109.5 . .
H5B C12 H5C 109.5 . .
C11 C13 H37A 109.5 . .
C11 C13 H37B 109.5 . .
H37A C13 H37B 109.5 . .
C11 C13 H37C 109.5 . .
H37A C13 H37C 109.5 . .
H37B C13 H37C 109.5 . .
C11 C14 H30A 109.5 . .
C11 C14 H30B 109.5 . .
H30A C14 H30B 109.5 . .
C11 C14 H30C 109.5 . .
H30A C14 H30C 109.5 . .
H30B C14 H30C 109.5 . .
C16 C15 C21 119.1(3) . .
C16 C15 N1 123.3(3) . .
C21 C15 N1 117.2(2) . .
C17 C16 C15 120.6(3) . .
C17 C16 H18 119.7 . .
C15 C16 H18 119.7 . .
C18 C17 C16 120.4(3) . .
C18 C17 H20 119.8 . .
C16 C17 H20 119.8 . .
C17 C18 C19 119.6(3) . .
C17 C18 H23 120.2 . .
C19 C18 H23 120.2 . .
C18 C19 C21 121.2(3) . .
C18 C19 H14 119.4 . .
C21 C19 H14 119.4 . .
Al4 C20 H35A 109.5 . .
Al4 C20 H35B 109.5 . .
H35A C20 H35B 109.5 . .
Al4 C20 H35C 109.5 . .
H35A C20 H35C 109.5 . .
H35B C20 H35C 109.5 . .
C19 C21 C15 118.9(3) . .
C19 C21 N2 124.1(3) . .
C15 C21 N2 116.7(2) . .
C24 C22 C25 111.0(3) . .
C24 C22 C2 115.1(2) . .
C25 C22 C2 108.5(3) . .
C24 C22 C23 107.2(3) . .
C25 C22 C23 108.7(3) . .
C2 C22 C23 106.1(2) . .
C22 C23 H25A 109.5 . .
C22 C23 H25B 109.5 . .
H25A C23 H25B 109.5 . .
C22 C23 H25C 109.5 . .
H25A C23 H25C 109.5 . .
H25B C23 H25C 109.5 . .
C22 C24 H1A 109.5 . .
C22 C24 H1B 109.5 . .
H1A C24 H1B 109.5 . .
C22 C24 H1C 109.5 . .
H1A C24 H1C 109.5 . .
H1B C24 H1C 109.5 . .
C22 C25 H4A 109.5 . .
C22 C25 H4B 109.5 . .
H4A C25 H4B 109.5 . .
C22 C25 H4C 109.5 . .
H4A C25 H4C 109.5 . .
H4B C25 H4C 109.5 . .
Al4 C30 H40A 109.5 . .
Al4 C30 H40B 109.5 . .
H40A C30 H40B 109.5 . .
Al4 C30 H40C 109.5 . .
H40A C30 H40C 109.5 . .
H40B C30 H40C 109.5 . .
C32 C31 C3 108.1(3) . .
C32 C31 C33 110.8(3) . .
C3 C31 C33 114.6(3) . .
C32 C31 C34 108.8(3) . .
C3 C31 C34 107.5(3) . .
C33 C31 C34 106.8(3) . .
C31 C32 H7A 109.5 . .
C31 C32 H7B 109.5 . .
H7A C32 H7B 109.5 . .
C31 C32 H7C 109.5 . .
H7A C32 H7C 109.5 . .
H7B C32 H7C 109.5 . .
C31 C33 H3A 109.5 . .
C31 C33 H3B 109.5 . .
H3A C33 H3B 109.5 . .
C31 C33 H3C 109.5 . .
H3A C33 H3C 109.5 . .
H3B C33 H3C 109.5 . .
C31 C34 H2A 109.5 . .
C31 C34 H2B 109.5 . .
H2A C34 H2B 109.5 . .
C31 C34 H2C 109.5 . .
H2A C34 H2C 109.5 . .
H2B C34 H2C 109.5 . .
C43 C40 C4 113.8(3) . .
C43 C40 C41 111.3(3) . .
C4 C40 C41 108.9(3) . .
C43 C40 C42 107.1(3) . .
C4 C40 C42 106.9(3) . .
C41 C40 C42 108.6(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H38A 109.5 . .
C40 C42 H38B 109.5 . .
H38A C42 H38B 109.5 . .
C40 C42 H38C 109.5 . .
H38A C42 H38C 109.5 . .
H38B C42 H38C 109.5 . .
C40 C43 H36A 109.5 . .
C40 C43 H36B 109.5 . .
H36A C43 H36B 109.5 . .
C40 C43 H36C 109.5 . .
H36A C43 H36C 109.5 . .
H36B C43 H36C 109.5 . .
C45 C44 C49 118.5(3) . 2_667
C45 C44 N4 123.8(3) . .
C49 C44 N4 117.2(2) 2_667 .
C46 C45 C44 120.9(3) . .
C46 C45 H15 119.5 . .
C44 C45 H15 119.5 . .
C45 C46 C47 119.8(3) . 2_667
C45 C46 H26 120.1 . .
C47 C46 H26 120.1 2_667 .
C48 C47 C46 120.0(3) . 2_667
C48 C47 H28 120.0 . .
C46 C47 H28 120.0 2_667 .
C47 C48 C49 121.0(3) . .
C47 C48 H21 119.5 . .
C49 C48 H21 119.5 . .
C48 C49 C44 119.6(3) . 2_667
C48 C49 N3 123.3(3) . .
C44 C49 N3 116.9(2) 2_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.973(2) .
Al1 C6 1.984(4) .
Al1 N2 1.983(2) .
Al1 C5 1.984(4) .
Al2 O1 1.804(2) .
Al2 O2 1.812(2) 2_576
Al2 C7 1.973(4) .
Al2 C8 1.978(4) .
N1 C1 1.341(4) .
N1 C15 1.456(4) .
N2 C2 1.336(4) .
N2 C21 1.455(4) .
O1 C1 1.288(3) .
O2 C2 1.277(3) .
O2 Al2 1.812(2) 2_576
Al3 O4 1.800(2) .
Al3 O3 1.805(2) .
Al3 C9 1.973(4) .
Al3 C10 1.985(4) .
Al4 N4 1.972(3) 2_667
Al4 C20 1.979(4) .
Al4 C30 1.991(4) .
Al4 N3 1.987(3) .
N3 C3 1.331(4) .
N3 C49 1.466(4) .
N4 C4 1.341(4) .
N4 C44 1.453(4) .
N4 Al4 1.972(3) 2_667
O3 C3 1.286(4) .
O4 C4 1.281(4) .
C1 C11 1.536(4) .
C2 C22 1.544(4) .
C3 C31 1.545(4) .
C4 C40 1.558(4) .
C5 H31A 0.9800 .
C5 H31B 0.9800 .
C5 H31C 0.9800 .
C6 H33A 0.9800 .
C6 H33B 0.9800 .
C6 H33C 0.9800 .
C7 H29A 0.9800 .
C7 H29B 0.9800 .
C7 H29C 0.9800 .
C8 H24A 0.9800 .
C8 H24B 0.9800 .
C8 H24C 0.9800 .
C9 H6A 0.9800 .
C9 H6B 0.9800 .
C9 H6C 0.9800 .
C10 H39A 0.9800 .
C10 H39B 0.9800 .
C10 H39C 0.9800 .
C11 C14 1.551(4) .
C11 C13 1.537(5) .
C11 C12 1.553(5) .
C12 H5A 0.9800 .
C12 H5B 0.9800 .
C12 H5C 0.9800 .
C13 H37A 0.9800 .
C13 H37B 0.9800 .
C13 H37C 0.9800 .
C14 H30A 0.9800 .
C14 H30B 0.9800 .
C14 H30C 0.9800 .
C15 C16 1.413(4) .
C15 C21 1.416(4) .
C16 C17 1.387(5) .
C16 H18 0.9500 .
C17 C18 1.396(5) .
C17 H20 0.9500 .
C18 C19 1.390(4) .
C18 H23 0.9500 .
C19 C21 1.410(4) .
C19 H14 0.9500 .
C20 H35A 0.9800 .
C20 H35B 0.9800 .
C20 H35C 0.9800 .
C22 C24 1.540(4) .
C22 C25 1.548(5) .
C22 C23 1.555(4) .
C23 H25A 0.9800 .
C23 H25B 0.9800 .
C23 H25C 0.9800 .
C24 H1A 0.9800 .
C24 H1B 0.9800 .
C24 H1C 0.9800 .
C25 H4A 0.9800 .
C25 H4B 0.9800 .
C25 H4C 0.9800 .
C30 H40A 0.9800 .
C30 H40B 0.9800 .
C30 H40C 0.9800 .
C31 C32 1.544(5) .
C31 C33 1.556(5) .
C31 C34 1.555(5) .
C32 H7A 0.9800 .
C32 H7B 0.9800 .
C32 H7C 0.9800 .
C33 H3A 0.9800 .
C33 H3B 0.9800 .
C33 H3C 0.9800 .
C34 H2A 0.9800 .
C34 H2B 0.9800 .
C34 H2C 0.9800 .
C40 C43 1.539(5) .
C40 C41 1.548(5) .
C40 C42 1.544(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H38A 0.9800 .
C42 H38B 0.9800 .
C42 H38C 0.9800 .
C43 H36A 0.9800 .
C43 H36B 0.9800 .
C43 H36C 0.9800 .
C44 C45 1.410(4) .
C44 C49 1.411(4) 2_667
C45 C46 1.387(4) .
C45 H15 0.9500 .
C46 C47 1.396(5) 2_667
C46 H26 0.9500 .
C47 C48 1.379(5) .
C47 C46 1.396(5) 2_667
C47 H28 0.9500 .
C48 C49 1.400(4) .
C48 H21 0.9500 .
C49 C44 1.411(4) 2_667
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 0.000 0.500 0.500 226.7 0.6
2 0.055 0.229 0.069 10.1 1.0
3 0.944 0.771 0.931 10.1 0.9
