#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303548.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_4303548
loop_
_publ_author_name
'Yixun Zhang'
'Andrew W. Maverick'
_publ_section_title
;
Preparation of an Isocyano-β-diketone via its Metal Complexes, by Use of
Metal Ions as Protecting Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10512
_journal_page_last               10518
_journal_paper_doi               10.1021/ic900202e
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C36 H30 Al N3 O6, 0.58(C6 H14)'
_chemical_formula_sum            'C39.48 H38.12 Al N3 O6'
_chemical_formula_weight         677.59
_chemical_name_common            Al(acphNC)3.(C6H14)0.58
_chemical_name_systematic
;
 Tris(3-(4-isocyanophenyl)-2,4-pentanedionato)aluminum
 0.58-hexane solvate
;
_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                107.653(6)
_cell_angle_beta                 97.532(6)
_cell_angle_gamma                94.569(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4327(10)
_cell_length_b                   13.510(2)
_cell_length_c                   20.657(4)
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1943.8(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω and φ 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  0.097
_diffrn_reflns_av_sigmaI/netI    0.217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33734
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
58 electrons corresponds to 1.16 hexane molecules per cell (0.58 per
Al complex). This solvent is included in the formula, FW, density, etc.,
but is not included in the model coordinates.
;
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.197
_refine_ls_R_factor_gt           0.069
_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)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.153
_refine_ls_wR_factor_ref         0.185
_reflns_number_gt                3067
_reflns_number_total             8704
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic900202e_si_001_8.cif
_cod_data_source_block           compound_14
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303548
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.52333(14) 0.81219(8) 0.10728(6) 0.0343(3) Uani 1 1 d . . .
O1 O 0.4076(3) 0.69879(16) 0.03265(12) 0.0357(6) Uani 1 1 d . . .
O2 O 0.7342(3) 0.80931(16) 0.06642(11) 0.0338(6) Uani 1 1 d . . .
O3 O 0.6079(3) 0.72256(16) 0.15511(12) 0.0352(6) Uani 1 1 d . . .
O4 O 0.6385(3) 0.92679(16) 0.18313(12) 0.0361(6) Uani 1 1 d . . .
O5 O 0.3093(3) 0.81214(16) 0.14655(11) 0.0340(6) Uani 1 1 d . . .
O6 O 0.4378(3) 0.91039(17) 0.06692(12) 0.0369(6) Uani 1 1 d . . .
N1 N 0.8325(4) 0.3845(3) -0.27629(19) 0.0576(10) Uani 1 1 d . . .
N2 N 0.7434(5) 0.9050(3) 0.5562(2) 0.0745(11) Uani 1 1 d . . .
N3 N -0.1735(5) 1.3174(3) 0.2382(2) 0.0761(12) Uani 1 1 d . . .
C1 C 0.3295(5) 0.5590(3) -0.07230(18) 0.0414(9) Uani 1 1 d . . .
H1A H 0.3723 0.4925 -0.0763 0.062 Uiso 1 1 calc R . .
H1B H 0.3161 0.5699 -0.1164 0.062 Uiso 1 1 calc R . .
H1C H 0.2135 0.5598 -0.0566 0.062 Uiso 1 1 calc R . .
C2 C 0.4667(5) 0.6455(3) -0.02099(18) 0.0335(8) Uani 1 1 d . . .
C3 C 0.6462(5) 0.6617(2) -0.03352(17) 0.0308(8) Uani 1 1 d . . .
C4 C 0.7727(5) 0.7444(3) 0.01227(19) 0.0328(8) Uani 1 1 d . . .
C5 C 0.9649(5) 0.7599(3) -0.00064(18) 0.0394(9) Uani 1 1 d . . .
H5A H 1.0143 0.8322 0.0204 0.059 Uiso 1 1 calc R . .
H5B H 0.9654 0.7402 -0.0493 0.059 Uiso 1 1 calc R . .
H5C H 1.0382 0.7173 0.0187 0.059 Uiso 1 1 calc R . .
C6 C 0.7013(5) 0.5901(3) -0.09706(18) 0.0345(9) Uani 1 1 d . . .
C7 C 0.7625(5) 0.4953(3) -0.0972(2) 0.0431(10) Uani 1 1 d . . .
H7 H 0.7705 0.4766 -0.0572 0.052 Uiso 1 1 calc R . .
C8 C 0.8118(5) 0.4282(3) -0.1556(2) 0.0487(10) Uani 1 1 d . . .
H8 H 0.8544 0.3656 -0.1548 0.058 Uiso 1 1 calc R . .
C9 C 0.7969(5) 0.4553(3) -0.2144(2) 0.0457(10) Uani 1 1 d . . .
C10 C 0.7391(6) 0.5492(3) -0.2166(2) 0.0536(11) Uani 1 1 d . . .
H10 H 0.7322 0.5676 -0.2567 0.064 Uiso 1 1 calc R . .
C11 C 0.6916(5) 0.6153(3) -0.15699(19) 0.0488(10) Uani 1 1 d . . .
H11 H 0.6520 0.6786 -0.1577 0.059 Uiso 1 1 calc R . .
C12 C 0.8557(6) 0.3249(4) -0.3276(3) 0.0805(15) Uani 1 1 d . . .
C13 C 0.6657(5) 0.6483(3) 0.24453(19) 0.0451(10) Uani 1 1 d . . .
H13D H 0.6020 0.5862 0.2100 0.068 Uiso 1 1 calc R . .
H13E H 0.6184 0.6574 0.2867 0.068 Uiso 1 1 calc R . .
H13F H 0.7938 0.6417 0.2520 0.068 Uiso 1 1 calc R . .
C14 C 0.6390(5) 0.7418(3) 0.2207(2) 0.0358(9) Uani 1 1 d . . .
C15 C 0.6534(5) 0.8431(3) 0.26816(18) 0.0341(9) Uani 1 1 d . . .
C16 C 0.6609(5) 0.9312(3) 0.24681(19) 0.0344(9) Uani 1 1 d . . .
C17 C 0.7049(5) 1.0410(3) 0.29792(19) 0.0473(10) Uani 1 1 d . . .
H17D H 0.8292 1.0511 0.3208 0.071 Uiso 1 1 calc R . .
H17E H 0.6241 1.0501 0.3313 0.071 Uiso 1 1 calc R . .
H17F H 0.6892 1.0913 0.2739 0.071 Uiso 1 1 calc R . .
C18 C 0.6788(5) 0.8579(2) 0.34394(18) 0.0371(9) Uani 1 1 d . . .
C19 C 0.5288(6) 0.8642(3) 0.3780(2) 0.0521(11) Uani 1 1 d . . .
H19 H 0.4125 0.8588 0.3533 0.062 Uiso 1 1 calc R . .
C20 C 0.5489(7) 0.8782(3) 0.4479(2) 0.0636(12) Uani 1 1 d . . .
H20 H 0.4474 0.8815 0.4701 0.076 Uiso 1 1 calc R . .
C21 C 0.7217(7) 0.8872(3) 0.4837(2) 0.0566(11) Uani 1 1 d . . .
C22 C 0.8721(6) 0.8794(3) 0.4516(2) 0.0588(12) Uani 1 1 d . . .
H22 H 0.9878 0.8834 0.4763 0.071 Uiso 1 1 calc R . .
C23 C 0.8491(6) 0.8655(3) 0.3822(2) 0.0512(11) Uani 1 1 d . . .
H23 H 0.9513 0.8611 0.3603 0.061 Uiso 1 1 calc R . .
C24 C 0.7624(9) 0.9198(5) 0.6149(3) 0.104(2) Uani 1 1 d . . .
C25 C 0.0862(5) 0.8791(3) 0.21317(18) 0.0399(9) Uani 1 1 d . . .
H25D H -0.0363 0.8649 0.1881 0.060 Uiso 1 1 calc R . .
H25E H 0.0985 0.9432 0.2508 0.060 Uiso 1 1 calc R . .
H25F H 0.1115 0.8227 0.2307 0.060 Uiso 1 1 calc R . .
C26 C 0.2185(5) 0.8896(3) 0.16620(17) 0.0349(9) Uani 1 1 d . . .
C27 C 0.2317(5) 0.9788(3) 0.14335(18) 0.0348(9) Uani 1 1 d . . .
C28 C 0.3370(5) 0.9809(3) 0.09186(18) 0.0357(9) Uani 1 1 d . . .
C29 C 0.3311(5) 1.0673(3) 0.0610(2) 0.0474(10) Uani 1 1 d . . .
H29D H 0.4108 1.0575 0.0272 0.071 Uiso 1 1 calc R . .
H29E H 0.3704 1.1332 0.0965 0.071 Uiso 1 1 calc R . .
H29F H 0.2083 1.0667 0.0395 0.071 Uiso 1 1 calc R . .
C30 C 0.1224(5) 1.0663(3) 0.17045(19) 0.0370(9) Uani 1 1 d . . .
C31 C -0.0463(5) 1.0693(3) 0.1334(2) 0.0501(11) Uani 1 1 d . . .
H31 H -0.0944 1.0152 0.0932 0.060 Uiso 1 1 calc R . .
C32 C -0.1427(6) 1.1536(3) 0.1568(2) 0.0584(12) Uani 1 1 d . . .
H32 H -0.2548 1.1564 0.1319 0.070 Uiso 1 1 calc R . .
C33 C -0.0735(6) 1.2315(3) 0.2157(2) 0.0524(11) Uani 1 1 d . . .
C34 C 0.0886(6) 1.2274(3) 0.2538(2) 0.0548(11) Uani 1 1 d . . .
H34 H 0.1325 1.2797 0.2954 0.066 Uiso 1 1 calc R . .
C35 C 0.1862(6) 1.1453(3) 0.2300(2) 0.0473(10) Uani 1 1 d . . .
H35 H 0.2985 1.1438 0.2553 0.057 Uiso 1 1 calc R . .
C36 C -0.2509(9) 1.3880(5) 0.2564(3) 0.113(2) 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'
Al Al 0.0645 0.0514 '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
_geom_angle_publ_flag
O1 Al1 O2 89.81(10) . . ?
O1 Al1 O3 91.38(11) . . ?
O2 Al1 O3 91.31(10) . . ?
O1 Al1 O6 92.88(11) . . ?
O2 Al1 O6 91.34(10) . . ?
O3 Al1 O6 174.99(12) . . ?
O1 Al1 O5 88.82(11) . . ?
O2 Al1 O5 178.63(12) . . ?
O3 Al1 O5 88.59(10) . . ?
O6 Al1 O5 88.86(10) . . ?
O1 Al1 O4 179.48(11) . . ?
O2 Al1 O4 90.71(11) . . ?
O3 Al1 O4 88.57(11) . . ?
O6 Al1 O4 87.14(11) . . ?
O5 Al1 O4 90.66(10) . . ?
C2 O1 Al1 130.6(2) . . ?
C4 O2 Al1 130.7(2) . . ?
C14 O3 Al1 127.1(2) . . ?
C16 O4 Al1 126.5(2) . . ?
C26 O5 Al1 126.6(2) . . ?
C28 O6 Al1 126.4(2) . . ?
C12 N1 C9 177.7(4) . . ?
C24 N2 C21 179.4(6) . . ?
C36 N3 C33 178.5(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.3(3) . . ?
O1 C2 C1 115.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 C6 119.0(3) . . ?
C4 C3 C6 120.3(3) . . ?
O2 C4 C3 123.6(3) . . ?
O2 C4 C5 115.9(3) . . ?
C3 C4 C5 120.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.8(3) . . ?
C11 C6 C3 121.4(3) . . ?
C7 C6 C3 120.9(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 N1 120.1(4) . . ?
C10 C9 N1 118.0(4) . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C6 C11 C10 122.2(4) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C14 C13 H13D 109.5 . . ?
C14 C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C14 C13 H13F 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
O3 C14 C15 123.4(3) . . ?
O3 C14 C13 115.5(3) . . ?
C15 C14 C13 121.1(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 C18 118.6(3) . . ?
C14 C15 C18 119.9(3) . . ?
O4 C16 C15 123.4(3) . . ?
O4 C16 C17 114.8(3) . . ?
C15 C16 C17 121.8(3) . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C23 C18 C19 117.7(3) . . ?
C23 C18 C15 122.0(3) . . ?
C19 C18 C15 120.3(4) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 N2 119.7(4) . . ?
C20 C21 N2 118.7(4) . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C18 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C26 C25 H25D 109.5 . . ?
C26 C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
C26 C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
O5 C26 C27 123.8(3) . . ?
O5 C26 C25 115.7(3) . . ?
C27 C26 C25 120.4(3) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 C30 120.4(3) . . ?
C26 C27 C30 119.8(3) . . ?
O6 C28 C27 124.4(3) . . ?
O6 C28 C29 115.7(3) . . ?
C27 C28 C29 119.9(3) . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C35 C30 C31 118.6(3) . . ?
C35 C30 C27 121.5(4) . . ?
C31 C30 C27 119.9(3) . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 N3 119.1(4) . . ?
C34 C33 N3 120.2(4) . . ?
C33 C34 C35 119.3(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 121.6(4) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
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 1.864(2) . ?
Al1 O2 1.873(2) . ?
Al1 O3 1.877(2) . ?
Al1 O6 1.878(2) . ?
Al1 O5 1.878(2) . ?
Al1 O4 1.885(3) . ?
O1 C2 1.278(4) . ?
O2 C4 1.277(4) . ?
O3 C14 1.285(4) . ?
O4 C16 1.286(4) . ?
O5 C26 1.281(4) . ?
O6 C28 1.285(4) . ?
N1 C12 1.163(5) . ?
N1 C9 1.417(5) . ?
N2 C24 1.155(5) . ?
N2 C21 1.428(5) . ?
N3 C36 1.143(5) . ?
N3 C33 1.420(5) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.404(4) . ?
C3 C4 1.409(5) . ?
C3 C6 1.503(4) . ?
C4 C5 1.498(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.374(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.507(5) . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C14 C15 1.407(5) . ?
C15 C16 1.389(4) . ?
C15 C18 1.501(5) . ?
C16 C17 1.519(5) . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?
C18 C23 1.380(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(6) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.497(4) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C26 C27 1.423(4) . ?
C27 C28 1.406(4) . ?
C27 C30 1.497(5) . ?
C28 C29 1.490(4) . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 C35 1.360(5) . ?
C30 C31 1.391(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(6) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
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
O2 Al1 O1 C2 1.7(3) . . . . ?
O3 Al1 O1 C2 -89.6(3) . . . . ?
O6 Al1 O1 C2 93.0(3) . . . . ?
O5 Al1 O1 C2 -178.2(3) . . . . ?
O1 Al1 O2 C4 -6.1(3) . . . . ?
O3 Al1 O2 C4 85.2(3) . . . . ?
O6 Al1 O2 C4 -99.0(3) . . . . ?
O4 Al1 O2 C4 173.8(3) . . . . ?
O1 Al1 O3 C14 -150.1(3) . . . . ?
O2 Al1 O3 C14 120.0(3) . . . . ?
O5 Al1 O3 C14 -61.3(3) . . . . ?
O4 Al1 O3 C14 29.4(3) . . . . ?
O2 Al1 O4 C16 -123.3(3) . . . . ?
O3 Al1 O4 C16 -32.0(3) . . . . ?
O6 Al1 O4 C16 145.4(3) . . . . ?
O5 Al1 O4 C16 56.6(3) . . . . ?
O1 Al1 O5 C26 -125.0(3) . . . . ?
O3 Al1 O5 C26 143.6(3) . . . . ?
O6 Al1 O5 C26 -32.1(3) . . . . ?
O4 Al1 O5 C26 55.0(3) . . . . ?
O1 Al1 O6 C28 120.3(3) . . . . ?
O2 Al1 O6 C28 -149.8(3) . . . . ?
O5 Al1 O6 C28 31.6(3) . . . . ?
O4 Al1 O6 C28 -59.1(3) . . . . ?
Al1 O1 C2 C3 2.4(5) . . . . ?
Al1 O1 C2 C1 -178.6(2) . . . . ?
O1 C2 C3 C4 -3.6(5) . . . . ?
C1 C2 C3 C4 177.4(3) . . . . ?
O1 C2 C3 C6 177.0(3) . . . . ?
C1 C2 C3 C6 -1.9(5) . . . . ?
Al1 O2 C4 C3 6.5(5) . . . . ?
Al1 O2 C4 C5 -173.1(2) . . . . ?
C2 C3 C4 O2 -0.8(5) . . . . ?
C6 C3 C4 O2 178.6(3) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C6 C3 C4 C5 -1.8(5) . . . . ?
C2 C3 C6 C11 93.9(4) . . . . ?
C4 C3 C6 C11 -85.5(4) . . . . ?
C2 C3 C6 C7 -85.5(4) . . . . ?
C4 C3 C6 C7 95.2(4) . . . . ?
C11 C6 C7 C8 -0.1(5) . . . . ?
C3 C6 C7 C8 179.3(3) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C7 C8 C9 N1 -175.0(3) . . . . ?
C8 C9 C10 C11 -1.6(6) . . . . ?
N1 C9 C10 C11 175.5(3) . . . . ?
C7 C6 C11 C10 0.5(6) . . . . ?
C3 C6 C11 C10 -178.9(3) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
Al1 O3 C14 C15 -14.9(5) . . . . ?
Al1 O3 C14 C13 167.0(2) . . . . ?
O3 C14 C15 C16 -9.4(5) . . . . ?
C13 C14 C15 C16 168.6(3) . . . . ?
O3 C14 C15 C18 176.4(3) . . . . ?
C13 C14 C15 C18 -5.7(5) . . . . ?
Al1 O4 C16 C15 20.2(5) . . . . ?
Al1 O4 C16 C17 -162.4(2) . . . . ?
C14 C15 C16 O4 6.6(5) . . . . ?
C18 C15 C16 O4 -179.1(3) . . . . ?
C14 C15 C16 C17 -170.7(3) . . . . ?
C18 C15 C16 C17 3.7(5) . . . . ?
C16 C15 C18 C23 -89.8(4) . . . . ?
C14 C15 C18 C23 84.6(4) . . . . ?
C16 C15 C18 C19 90.5(4) . . . . ?
C14 C15 C18 C19 -95.1(4) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
C15 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C22 -2.1(7) . . . . ?
C19 C20 C21 N2 178.1(4) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
N2 C21 C22 C23 -178.0(4) . . . . ?
C21 C22 C23 C18 -0.9(6) . . . . ?
C19 C18 C23 C22 -0.4(6) . . . . ?
C15 C18 C23 C22 179.8(3) . . . . ?
Al1 O5 C26 C27 19.7(5) . . . . ?
Al1 O5 C26 C25 -163.4(2) . . . . ?
O5 C26 C27 C28 5.7(5) . . . . ?
C25 C26 C27 C28 -171.0(3) . . . . ?
O5 C26 C27 C30 -178.8(3) . . . . ?
C25 C26 C27 C30 4.4(5) . . . . ?
Al1 O6 C28 C27 -18.7(5) . . . . ?
Al1 O6 C28 C29 163.3(2) . . . . ?
C26 C27 C28 O6 -6.2(5) . . . . ?
C30 C27 C28 O6 178.4(3) . . . . ?
C26 C27 C28 C29 171.7(3) . . . . ?
C30 C27 C28 C29 -3.7(5) . . . . ?
C28 C27 C30 C35 -98.0(4) . . . . ?
C26 C27 C30 C35 86.5(4) . . . . ?
C28 C27 C30 C31 80.2(4) . . . . ?
C26 C27 C30 C31 -95.2(4) . . . . ?
C35 C30 C31 C32 1.8(5) . . . . ?
C27 C30 C31 C32 -176.4(3) . . . . ?
C30 C31 C32 C33 -0.8(6) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C31 C32 C33 N3 179.4(4) . . . . ?
C32 C33 C34 C35 3.1(6) . . . . ?
N3 C33 C34 C35 -178.0(4) . . . . ?
C31 C30 C35 C34 -0.4(5) . . . . ?
C27 C30 C35 C34 177.8(3) . . . . ?
C33 C34 C35 C30 -2.0(6) . . . . ?
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 0.018 0.500 0.500 404 58 ' '
