#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080382.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_4080382
loop_
_publ_author_name
'Normand, Mickael'
'Dorcet, Vincent'
'Kirillov, Evgeny'
'Carpentier, Jean-François'
_publ_section_title
;
 {Phenoxy-imine}aluminum versus -indium Complexes for the Immortal ROP of
 Lactide: Different Stereocontrol, Different Mechanisms
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1694
_journal_paper_doi               10.1021/om301155m
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H76 Al2 N2 O4 Si2'
_chemical_formula_sum            'C74 H76 Al2 N2 O4 Si2'
_chemical_formula_weight         1167.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-05-29T11:07:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.132(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5801(7)
_cell_length_b                   16.4131(8)
_cell_length_c                   32.5737(16)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     7716.7(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+22.8052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                7036
_reflns_number_total             8837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301155m_si_002.cif
_cod_data_source_block           complex4h
_cod_original_cell_volume        7716.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4080382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Al1 Al 0.39873(5) 0.12102(5) 0.23854(2) 0.02400(19) Uani 1 1 d .
Si2 Si 0.35670(5) 0.29899(5) 0.12570(2) 0.02754(19) Uani 1 1 d .
O1 O 0.48654(13) 0.12116(13) 0.28420(6) 0.0271(4) Uani 1 1 d .
H1 H 0.480(3) 0.140(3) 0.3034(13) 0.05 Uiso 1 1 d .
C2 C 0.3458(2) 0.0161(2) 0.21805(11) 0.0429(8) Uani 1 1 d .
H2A H 0.2781 0.0206 0.2125 0.064 Uiso 1 1 calc R
H2B H 0.3629 -0.0261 0.239 0.064 Uiso 1 1 calc R
H2C H 0.3699 0.0014 0.1925 0.064 Uiso 1 1 calc R
N3 N 0.29592(15) 0.14764(15) 0.27444(7) 0.0269(5) Uani 1 1 d .
C4 C 0.29192(19) 0.0972(2) 0.31273(9) 0.0330(6) Uani 1 1 d .
H4A H 0.3424 0.115 0.3344 0.04 Uiso 1 1 calc R
H4B H 0.3039 0.0396 0.3061 0.04 Uiso 1 1 calc R
C5 C 0.20179(19) 0.10138(19) 0.33024(9) 0.0310(6) Uani 1 1 d .
C6 C 0.1266(2) 0.05380(19) 0.31244(9) 0.0329(6) Uani 1 1 d .
C7 C 0.0415(2) 0.0632(2) 0.32625(10) 0.0368(7) Uani 1 1 d .
H7 H -0.009 0.0303 0.3144 0.044 Uiso 1 1 calc R
C8 C 0.0276(2) 0.1188(2) 0.35663(10) 0.0397(7) Uani 1 1 d .
C9 C 0.1031(2) 0.1643(2) 0.37442(10) 0.0423(8) Uani 1 1 d .
H9 H 0.0953 0.2021 0.3957 0.051 Uiso 1 1 calc R
C10 C 0.1904(2) 0.1559(2) 0.36181(10) 0.0385(7) Uani 1 1 d .
C11 C 0.1360(2) -0.0066(2) 0.27810(10) 0.0419(7) Uani 1 1 d .
H11A H 0.0799 -0.0401 0.2729 0.063 Uiso 1 1 calc R
H11B H 0.1898 -0.0417 0.2864 0.063 Uiso 1 1 calc R
H11C H 0.1443 0.0229 0.2527 0.063 Uiso 1 1 calc R
C12 C -0.0668(2) 0.1302(3) 0.36956(14) 0.0561(10) Uani 1 1 d .
H12A H -0.1146 0.1201 0.3458 0.084 Uiso 1 1 calc R
H12B H -0.0726 0.1862 0.3794 0.084 Uiso 1 1 calc R
H12C H -0.0745 0.0919 0.3919 0.084 Uiso 1 1 calc R
C13 C 0.2701(3) 0.2076(3) 0.38246(12) 0.0554(10) Uani 1 1 d .
H13A H 0.2467 0.2478 0.4007 0.083 Uiso 1 1 calc R
H13B H 0.2993 0.2359 0.3612 0.083 Uiso 1 1 calc R
H13C H 0.3158 0.1726 0.3989 0.083 Uiso 1 1 calc R
C14 C 0.22899(18) 0.19755(18) 0.26370(8) 0.0285(6) Uani 1 1 d .
H14 H 0.1823 0.2015 0.2812 0.034 Uiso 1 1 calc R
C15 C 0.21924(18) 0.24814(17) 0.22704(8) 0.0275(6) Uani 1 1 d .
C16 C 0.13839(19) 0.29476(19) 0.21805(9) 0.0339(6) Uani 1 1 d .
H16 H 0.0937 0.2931 0.2366 0.041 Uiso 1 1 calc R
C17 C 0.1215(2) 0.3428(2) 0.18316(10) 0.0358(7) Uani 1 1 d .
C18 C 0.1889(2) 0.34408(19) 0.15656(9) 0.0334(6) Uani 1 1 d .
H18 H 0.1781 0.3768 0.1323 0.04 Uiso 1 1 calc R
C19 C 0.27101(19) 0.29977(18) 0.16384(8) 0.0288(6) Uani 1 1 d .
C20 C 0.28628(18) 0.25059(17) 0.19974(8) 0.0265(5) Uani 1 1 d .
C21 C 0.0319(2) 0.3914(3) 0.17347(13) 0.0545(10) Uani 1 1 d .
H21A H -0.0024 0.3726 0.1471 0.082 Uiso 1 1 calc R
H21B H 0.0466 0.4494 0.1713 0.082 Uiso 1 1 calc R
H21C H -0.0059 0.3835 0.1957 0.082 Uiso 1 1 calc R
O22 O 0.36500(12) 0.20922(13) 0.20744(6) 0.0300(4) Uani 1 1 d .
C31 C 0.37696(19) 0.19101(18) 0.10945(8) 0.0290(6) Uani 1 1 d .
C32 C 0.3103(3) 0.1314(2) 0.10885(12) 0.0509(9) Uani 1 1 d .
H32 H 0.2513 0.1453 0.116 0.061 Uiso 1 1 calc R
C33 C 0.3273(3) 0.0516(2) 0.09808(13) 0.0592(11) Uani 1 1 d .
H33 H 0.2798 0.012 0.098 0.071 Uiso 1 1 calc R
C34 C 0.4109(3) 0.0291(2) 0.08756(11) 0.0511(9) Uani 1 1 d .
H34 H 0.422 -0.0256 0.0801 0.061 Uiso 1 1 calc R
C35 C 0.4783(3) 0.0867(3) 0.08795(15) 0.0619(11) Uani 1 1 d .
H35 H 0.5372 0.0721 0.0809 0.074 Uiso 1 1 calc R
C36 C 0.4614(2) 0.1668(2) 0.09859(13) 0.0496(9) Uani 1 1 d .
H36 H 0.5091 0.2061 0.0984 0.059 Uiso 1 1 calc R
C41 C 0.4741(2) 0.34254(19) 0.14451(9) 0.0337(6) Uani 1 1 d .
C42 C 0.5197(2) 0.33209(19) 0.18482(10) 0.0375(7) Uani 1 1 d .
H42 H 0.4881 0.3074 0.2052 0.045 Uiso 1 1 calc R
C43 C 0.6110(2) 0.3576(2) 0.19542(13) 0.0513(9) Uani 1 1 d .
H43 H 0.6414 0.3503 0.2229 0.062 Uiso 1 1 calc R
C44 C 0.6574(3) 0.3936(3) 0.16603(16) 0.0626(12) Uani 1 1 d .
H44 H 0.72 0.4103 0.1733 0.075 Uiso 1 1 calc R
C45 C 0.6134(3) 0.4052(3) 0.12631(15) 0.0618(11) Uani 1 1 d .
H45 H 0.6452 0.4302 0.1061 0.074 Uiso 1 1 calc R
C46 C 0.5225(3) 0.3803(2) 0.11591(12) 0.0482(8) Uani 1 1 d .
H46 H 0.4923 0.3891 0.0885 0.058 Uiso 1 1 calc R
C51 C 0.3029(2) 0.36203(19) 0.08057(9) 0.0380(7) Uani 1 1 d .
C52 C 0.2531(4) 0.3288(3) 0.04533(13) 0.0740(15) Uani 1 1 d .
H52 H 0.251 0.2712 0.0421 0.089 Uiso 1 1 calc R
C53 C 0.2058(6) 0.3781(3) 0.01435(16) 0.123(3) Uani 1 1 d .
H53 H 0.1719 0.354 -0.0096 0.148 Uiso 1 1 calc R
C54 C 0.2083(5) 0.4615(3) 0.01853(15) 0.108(2) Uani 1 1 d .
H54 H 0.176 0.495 -0.0025 0.13 Uiso 1 1 calc R
C55 C 0.2576(4) 0.4961(3) 0.05306(12) 0.0652(12) Uani 1 1 d .
H55 H 0.2612 0.5537 0.0557 0.078 Uiso 1 1 calc R
C56 C 0.3019(3) 0.4469(2) 0.08401(10) 0.0425(8) Uani 1 1 d .
H56 H 0.3329 0.4715 0.1085 0.051 Uiso 1 1 calc R
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 0 '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 0.006 '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'
Si Si 0.0817 0.0704 '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
O22 Al1 O1 124.40(10) . .
O22 Al1 O1 88.03(9) . 2_655
O1 Al1 O1 76.41(10) . 2_655
O22 Al1 C2 116.88(14) . .
O1 Al1 C2 118.41(14) . .
O1 Al1 C2 101.05(12) 2_655 .
O22 Al1 N3 89.21(9) . .
O1 Al1 N3 91.13(9) . .
O1 Al1 N3 162.64(10) 2_655 .
C2 Al1 N3 95.48(12) . .
O22 Al1 Al1 109.16(7) . 2_655
O1 Al1 Al1 39.45(6) . 2_655
O1 Al1 Al1 36.96(6) 2_655 2_655
C2 Al1 Al1 114.73(10) . 2_655
N3 Al1 Al1 129.53(8) . 2_655
C41 Si2 C51 107.88(15) . .
C41 Si2 C19 116.23(13) . .
C51 Si2 C19 105.67(14) . .
C41 Si2 C31 106.15(13) . .
C51 Si2 C31 111.30(13) . .
C19 Si2 C31 109.68(13) . .
Al1 O1 Al1 103.59(10) . 2_655
Al1 O1 H1 124(3) . .
Al1 O1 H1 124(3) 2_655 .
Al1 C2 H2A 109.5 . .
Al1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C14 N3 C4 117.4(2) . .
C14 N3 Al1 124.24(19) . .
C4 N3 Al1 117.85(17) . .
N3 C4 C5 115.3(2) . .
N3 C4 H4A 108.5 . .
C5 C4 H4A 108.5 . .
N3 C4 H4B 108.5 . .
C5 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C10 C5 C6 119.7(3) . .
C10 C5 C4 120.8(3) . .
C6 C5 C4 119.4(3) . .
C7 C6 C5 119.1(3) . .
C7 C6 C11 119.4(3) . .
C5 C6 C11 121.5(3) . .
C8 C7 C6 122.3(3) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 117.8(3) . .
C7 C8 C12 120.9(3) . .
C9 C8 C12 121.2(3) . .
C8 C9 C10 121.7(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C5 C10 C9 119.3(3) . .
C5 C10 C13 121.5(3) . .
C9 C10 C13 119.2(3) . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 C15 125.0(2) . .
N3 C14 H14 117.5 . .
C15 C14 H14 117.5 . .
C16 C15 C20 119.3(3) . .
C16 C15 C14 117.9(2) . .
C20 C15 C14 122.7(2) . .
C17 C16 C15 122.1(3) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C16 C17 C18 117.4(3) . .
C16 C17 C21 121.2(3) . .
C18 C17 C21 121.3(3) . .
C19 C18 C17 123.3(3) . .
C19 C18 H18 118.3 . .
C17 C18 H18 118.3 . .
C18 C19 C20 118.1(3) . .
C18 C19 Si2 121.8(2) . .
C20 C19 Si2 120.1(2) . .
O22 C20 C15 121.6(2) . .
O22 C20 C19 118.7(2) . .
C15 C20 C19 119.7(2) . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 O22 Al1 132.86(17) . .
C32 C31 C36 116.3(3) . .
C32 C31 Si2 122.3(2) . .
C36 C31 Si2 121.4(2) . .
C31 C32 C33 121.6(4) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C34 C33 C32 121.2(4) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C35 C34 C33 118.6(4) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C34 C35 C36 120.3(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 122.0(3) . .
C31 C36 H36 119 . .
C35 C36 H36 119 . .
C46 C41 C42 117.7(3) . .
C46 C41 Si2 118.5(2) . .
C42 C41 Si2 123.5(2) . .
C43 C42 C41 120.5(3) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 C42 120.1(4) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C45 C44 C43 120.2(3) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 119.6(4) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 121.8(4) . .
C45 C46 H46 119.1 . .
C41 C46 H46 119.1 . .
C52 C51 C56 116.8(3) . .
C52 C51 Si2 123.1(3) . .
C56 C51 Si2 119.6(2) . .
C51 C52 C53 121.2(4) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C54 C53 C52 120.1(5) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C55 C54 C53 119.8(4) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C54 C55 C56 119.6(4) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C56 C51 122.3(3) . .
C55 C56 H56 118.9 . .
C51 C56 H56 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O22 1.795(2) .
Al1 O1 1.820(2) .
Al1 O1 1.923(2) 2_655
Al1 C2 1.965(3) .
Al1 N3 2.074(2) .
Al1 Al1 2.9420(15) 2_655
Si2 C41 1.875(3) .
Si2 C51 1.877(3) .
Si2 C19 1.882(3) .
Si2 C31 1.885(3) .
O1 Al1 1.923(2) 2_655
O1 H1 0.71(4) .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
N3 C14 1.284(3) .
N3 C4 1.505(3) .
C4 C5 1.506(4) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 C10 1.391(4) .
C5 C6 1.404(4) .
C6 C7 1.386(4) .
C6 C11 1.515(5) .
C7 C8 1.382(5) .
C7 H7 0.95 .
C8 C9 1.386(5) .
C8 C12 1.507(4) .
C9 C10 1.398(4) .
C9 H9 0.95 .
C10 C13 1.518(5) .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 C15 1.445(4) .
C14 H14 0.95 .
C15 C16 1.401(4) .
C15 C20 1.412(4) .
C16 C17 1.377(4) .
C16 H16 0.95 .
C17 C18 1.398(4) .
C17 C21 1.525(4) .
C18 C19 1.392(4) .
C18 H18 0.95 .
C19 C20 1.413(4) .
C20 O22 1.327(3) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C31 C32 1.377(4) .
C31 C36 1.386(4) .
C32 C33 1.387(5) .
C32 H32 0.95 .
C33 C34 1.363(6) .
C33 H33 0.95 .
C34 C35 1.362(6) .
C34 H34 0.95 .
C35 C36 1.391(5) .
C35 H35 0.95 .
C36 H36 0.95 .
C41 C46 1.392(4) .
C41 C42 1.396(4) .
C42 C43 1.392(5) .
C42 H42 0.95 .
C43 C44 1.380(6) .
C43 H43 0.95 .
C44 C45 1.374(7) .
C44 H44 0.95 .
C45 C46 1.382(5) .
C45 H45 0.95 .
C46 H46 0.95 .
C51 C52 1.381(5) .
C51 C56 1.397(5) .
C52 C53 1.397(6) .
C52 H52 0.95 .
C53 C54 1.376(7) .
C53 H53 0.95 .
C54 C55 1.369(6) .
C54 H54 0.95 .
C55 C56 1.380(5) .
C55 H55 0.95 .
C56 H56 0.95 .
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_4
O22 Al1 O1 Al1 -78.11(13) . 2_655
O1 Al1 O1 Al1 -0.14(14) 2_655 2_655
C2 Al1 O1 Al1 95.23(14) . 2_655
N3 Al1 O1 Al1 -167.92(10) . 2_655
O22 Al1 N3 C14 15.3(2) . .
O1 Al1 N3 C14 139.7(2) . .
O1 Al1 N3 C14 96.1(4) 2_655 .
C2 Al1 N3 C14 -101.6(3) . .
Al1 Al1 N3 C14 129.8(2) 2_655 .
O22 Al1 N3 C4 -173.3(2) . .
O1 Al1 N3 C4 -49.0(2) . .
O1 Al1 N3 C4 -92.5(4) 2_655 .
C2 Al1 N3 C4 69.7(2) . .
Al1 Al1 N3 C4 -58.9(2) 2_655 .
C14 N3 C4 C5 9.4(4) . .
Al1 N3 C4 C5 -162.5(2) . .
N3 C4 C5 C10 -94.6(3) . .
N3 C4 C5 C6 80.8(3) . .
C10 C5 C6 C7 1.1(4) . .
C4 C5 C6 C7 -174.4(3) . .
C10 C5 C6 C11 -179.8(3) . .
C4 C5 C6 C11 4.7(4) . .
C5 C6 C7 C8 1.0(4) . .
C11 C6 C7 C8 -178.2(3) . .
C6 C7 C8 C9 -2.1(5) . .
C6 C7 C8 C12 177.2(3) . .
C7 C8 C9 C10 1.2(5) . .
C12 C8 C9 C10 -178.0(3) . .
C6 C5 C10 C9 -1.9(4) . .
C4 C5 C10 C9 173.5(3) . .
C6 C5 C10 C13 179.0(3) . .
C4 C5 C10 C13 -5.6(5) . .
C8 C9 C10 C5 0.8(5) . .
C8 C9 C10 C13 179.9(3) . .
C4 N3 C14 C15 -177.2(3) . .
Al1 N3 C14 C15 -5.9(4) . .
N3 C14 C15 C16 175.2(3) . .
N3 C14 C15 C20 -3.1(5) . .
C20 C15 C16 C17 0.4(5) . .
C14 C15 C16 C17 -177.9(3) . .
C15 C16 C17 C18 -0.3(5) . .
C15 C16 C17 C21 178.5(3) . .
C16 C17 C18 C19 -0.3(5) . .
C21 C17 C18 C19 -179.0(3) . .
C17 C18 C19 C20 0.6(5) . .
C17 C18 C19 Si2 176.7(2) . .
C41 Si2 C19 C18 117.0(3) . .
C51 Si2 C19 C18 -2.5(3) . .
C31 Si2 C19 C18 -122.6(2) . .
C41 Si2 C19 C20 -67.0(3) . .
C51 Si2 C19 C20 173.5(2) . .
C31 Si2 C19 C20 53.4(3) . .
C16 C15 C20 O22 178.2(3) . .
C14 C15 C20 O22 -3.5(4) . .
C16 C15 C20 C19 -0.1(4) . .
C14 C15 C20 C19 178.2(3) . .
C18 C19 C20 O22 -178.8(3) . .
Si2 C19 C20 O22 5.1(4) . .
C18 C19 C20 C15 -0.4(4) . .
Si2 C19 C20 C15 -176.6(2) . .
C15 C20 O22 Al1 22.8(4) . .
C19 C20 O22 Al1 -158.9(2) . .
O1 Al1 O22 C20 -115.4(2) . .
O1 Al1 O22 C20 172.6(2) 2_655 .
C2 Al1 O22 C20 71.2(3) . .
N3 Al1 O22 C20 -24.6(3) . .
Al1 Al1 O22 C20 -156.6(2) 2_655 .
C41 Si2 C31 C32 155.0(3) . .
C51 Si2 C31 C32 -87.9(3) . .
C19 Si2 C31 C32 28.7(3) . .
C41 Si2 C31 C36 -23.0(3) . .
C51 Si2 C31 C36 94.1(3) . .
C19 Si2 C31 C36 -149.3(3) . .
C36 C31 C32 C33 0.2(5) . .
Si2 C31 C32 C33 -177.9(3) . .
C31 C32 C33 C34 -0.1(6) . .
C32 C33 C34 C35 0.2(6) . .
C33 C34 C35 C36 -0.5(6) . .
C32 C31 C36 C35 -0.4(6) . .
Si2 C31 C36 C35 177.7(3) . .
C34 C35 C36 C31 0.6(7) . .
C51 Si2 C41 C46 -30.5(3) . .
C19 Si2 C41 C46 -148.9(3) . .
C31 Si2 C41 C46 88.9(3) . .
C51 Si2 C41 C42 156.2(3) . .
C19 Si2 C41 C42 37.8(3) . .
C31 Si2 C41 C42 -84.4(3) . .
C46 C41 C42 C43 -1.0(5) . .
Si2 C41 C42 C43 172.3(3) . .
C41 C42 C43 C44 -0.1(5) . .
C42 C43 C44 C45 0.8(6) . .
C43 C44 C45 C46 -0.4(6) . .
C44 C45 C46 C41 -0.8(6) . .
C42 C41 C46 C45 1.5(5) . .
Si2 C41 C46 C45 -172.2(3) . .
C41 Si2 C51 C52 139.1(4) . .
C19 Si2 C51 C52 -96.0(4) . .
C31 Si2 C51 C52 23.0(4) . .
C41 Si2 C51 C56 -49.4(3) . .
C19 Si2 C51 C56 75.6(3) . .
C31 Si2 C51 C56 -165.4(3) . .
C56 C51 C52 C53 1.3(8) . .
Si2 C51 C52 C53 173.1(5) . .
C51 C52 C53 C54 0.1(11) . .
C52 C53 C54 C55 0.2(12) . .
C53 C54 C55 C56 -2.0(10) . .
C54 C55 C56 C51 3.6(7) . .
C52 C51 C56 C55 -3.1(6) . .
Si2 C51 C56 C55 -175.2(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 -0.008 0.007 0.000 978 96 ' '
2 0.000 0.177 0.250 14 1 ' '
3 0.140 0.283 0.500 978 96 ' '
4 0.000 0.823 0.750 15 1 ' '
5 0.061 0.258 0.296 6 0 ' '
6 0.061 0.742 0.796 6 0 ' '
7 0.155 0.327 0.313 8 1 ' '
8 0.155 0.673 0.813 8 1 ' '
9 0.348 0.825 0.188 8 0 ' '
10 0.348 0.175 0.688 8 0 ' '
11 0.447 0.748 0.209 7 1 ' '
12 0.447 0.252 0.709 7 1 ' '
13 0.504 0.672 0.253 12 1 ' '
14 0.504 0.328 0.753 13 1 ' '
15 0.561 0.758 0.296 6 0 ' '
16 0.561 0.242 0.796 6 0 ' '
17 0.655 0.827 0.313 8 1 ' '
18 0.655 0.173 0.813 8 1 ' '
19 0.848 0.325 0.188 8 0 ' '
20 0.848 0.675 0.688 8 0 ' '
21 0.942 0.256 0.205 5 0 ' '
22 0.942 0.744 0.705 5 0 ' '
