#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:00:57 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039768.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_7039768
loop_
_publ_author_name
'Chang, Yu-Ning'
'Lee, Pei-Ying'
'Zou, Xue-Ru'
'Huang, Han-Fan'
'Chen, Yi-Wei'
'Liang, Lan-Chang'
_publ_section_title
;
 Aluminum complexes containing biphenolate phosphine ligands: synthesis
 and living ring-opening polymerization catalysis.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15951
_journal_page_last               15962
_journal_paper_doi               10.1039/c6dt02143c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78 H112 Al2 O6 P2'
_chemical_formula_sum            'C78 H112 Al2 O6 P2'
_chemical_formula_weight         1261.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-15 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.8220(4)
_cell_length_b                   17.8220(4)
_cell_length_c                   21.4837(8)
_cell_measurement_temperature    150(2)
_cell_volume                     5909.5(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' '
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.00(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         9056
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                6307
_reflns_number_total             9056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02143c2.cif
_cod_data_source_block           ccc2497
_cod_depositor_comments
'Adding full bibliography for 7039767--7039768.cif.'
_cod_original_sg_symbol_H-M      P3221
_cod_database_code               7039768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'
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 0.45907(7) 0.00457(7) -0.26729(4) 0.0228(2) Uani 1 1 d .
P1 P 0.38174(7) -0.07874(6) -0.16997(4) 0.0256(2) Uani 1 1 d .
O1 O 0.55309(16) 0.04334(17) -0.22121(10) 0.0273(6) Uani 1 1 d .
O2 O 0.39422(18) 0.05112(18) -0.25232(11) 0.0305(6) Uani 1 1 d .
O3 O 0.43443(17) -0.07418(16) -0.32873(10) 0.0248(5) Uani 1 1 d .
C1 C 0.5567(3) 0.0364(2) -0.15881(16) 0.0273(8) Uani 1 1 d .
C2 C 0.6363(3) 0.0810(3) -0.12761(18) 0.0332(9) Uani 1 1 d .
C3 C 0.7207(3) 0.1412(3) -0.1622(2) 0.0450(11) Uani 1 1 d .
C4 C 0.7133(4) 0.2168(3) -0.1893(3) 0.0610(15) Uani 1 1 d .
H4A H 0.6632 0.1942 -0.2173 0.092 Uiso 1 1 calc R
H4B H 0.7661 0.2552 -0.2126 0.092 Uiso 1 1 calc R
H4C H 0.7058 0.2493 -0.1554 0.092 Uiso 1 1 calc R
C5 C 0.7380(3) 0.0932(4) -0.2142(2) 0.0573(14) Uani 1 1 d .
H5A H 0.7423 0.0449 -0.1965 0.086 Uiso 1 1 calc R
H5B H 0.7924 0.1332 -0.2352 0.086 Uiso 1 1 calc R
H5C H 0.6903 0.0709 -0.2444 0.086 Uiso 1 1 calc R
C6 C 0.8004(4) 0.1806(4) -0.1194(3) 0.0697(17) Uani 1 1 d .
H6A H 0.8073 0.1340 -0.1011 0.105 Uiso 1 1 calc R
H6B H 0.7926 0.2137 -0.0862 0.105 Uiso 1 1 calc R
H6C H 0.8521 0.2190 -0.1437 0.105 Uiso 1 1 calc R
C7 C 0.6353(3) 0.0708(3) -0.06288(18) 0.0393(10) Uani 1 1 d .
H7A H 0.6890 0.0989 -0.0414 0.047 Uiso 1 1 calc R
C8 C 0.5607(3) 0.0222(3) -0.02832(17) 0.0376(10) Uani 1 1 d .
C9 C 0.5609(4) 0.0152(3) 0.04383(17) 0.0509(13) Uani 1 1 d .
C10 C 0.6503(5) 0.0373(5) 0.0676(2) 0.0755(19) Uani 1 1 d .
H10A H 0.6489 0.0325 0.1131 0.113 Uiso 1 1 calc R
H10B H 0.6928 0.0967 0.0554 0.113 Uiso 1 1 calc R
H10C H 0.6667 -0.0030 0.0496 0.113 Uiso 1 1 calc R
C11 C 0.4990(5) -0.0785(4) 0.0643(2) 0.082(2) Uani 1 1 d .
H11A H 0.4992 -0.0822 0.1098 0.123 Uiso 1 1 calc R
H11B H 0.5181 -0.1167 0.0463 0.123 Uiso 1 1 calc R
H11C H 0.4403 -0.0965 0.0498 0.123 Uiso 1 1 calc R
C12 C 0.5348(5) 0.0764(4) 0.0719(2) 0.0683(17) Uani 1 1 d .
H12A H 0.5342 0.0719 0.1173 0.102 Uiso 1 1 calc R
H12B H 0.4768 0.0611 0.0571 0.102 Uiso 1 1 calc R
H12C H 0.5763 0.1359 0.0593 0.102 Uiso 1 1 calc R
C13 C 0.4825(3) -0.0181(3) -0.06011(16) 0.0335(9) Uani 1 1 d .
H13A H 0.4299 -0.0482 -0.0374 0.040 Uiso 1 1 calc R
C14 C 0.4798(3) -0.0153(2) -0.12512(15) 0.0272(8) Uani 1 1 d .
C15 C 0.3242(3) -0.1921(2) -0.13903(16) 0.0298(8) Uani 1 1 d .
C16 C 0.3860(4) -0.2277(3) -0.1464(2) 0.0525(13) Uani 1 1 d .
H16A H 0.3582 -0.2872 -0.1306 0.079 Uiso 1 1 calc R
H16B H 0.4392 -0.1915 -0.1228 0.079 Uiso 1 1 calc R
H16C H 0.4002 -0.2272 -0.1905 0.079 Uiso 1 1 calc R
C17 C 0.2962(3) -0.2057(3) -0.06993(19) 0.0459(11) Uani 1 1 d .
H17A H 0.2671 -0.2676 -0.0600 0.069 Uiso 1 1 calc R
H17B H 0.2564 -0.1838 -0.0626 0.069 Uiso 1 1 calc R
H17C H 0.3475 -0.1743 -0.0434 0.069 Uiso 1 1 calc R
C18 C 0.2426(3) -0.2421(3) -0.1790(2) 0.0572(15) Uani 1 1 d .
H18A H 0.2099 -0.3023 -0.1646 0.086 Uiso 1 1 calc R
H18B H 0.2593 -0.2408 -0.2226 0.086 Uiso 1 1 calc R
H18C H 0.2065 -0.2152 -0.1752 0.086 Uiso 1 1 calc R
C19 C 0.3161(3) -0.0281(3) -0.16331(17) 0.0302(8) Uani 1 1 d .
C20 C 0.2532(4) -0.0442(4) -0.1181(3) 0.0624(16) Uani 1 1 d .
H20A H 0.2439 -0.0840 -0.0856 0.075 Uiso 1 1 calc R
C21 C 0.2041(5) -0.0035(5) -0.1195(3) 0.081(2) Uani 1 1 d .
C22 C 0.1307(7) -0.0259(7) -0.0737(5) 0.123(3) Uiso 1 1 d D
C23 C 0.1591(11) -0.0297(10) -0.0137(6) 0.194(6) Uiso 1 1 d D
H23A H 0.1103 -0.0508 0.0154 0.233 Uiso 1 1 calc R
H23B H 0.2045 0.0283 -0.0010 0.233 Uiso 1 1 calc R
H23C H 0.1823 -0.0692 -0.0135 0.291 Uiso 1 1 calc R
C24 C 0.0729(8) 0.0071(11) -0.0885(5) 0.187(6) Uani 1 1 d .
H24A H 0.0245 -0.0165 -0.0589 0.224 Uiso 1 1 calc R
H24B H 0.0505 -0.0103 -0.1308 0.224 Uiso 1 1 calc R
H24C H 0.1047 0.0705 -0.0856 0.224 Uiso 1 1 calc R
C25 C 0.0590(10) -0.1214(10) -0.0875(7) 0.196(6) Uiso 1 1 d .
H25C H 0.0441 -0.1275 -0.1318 0.235 Uiso 1 1 calc R
H25A H 0.0073 -0.1360 -0.0626 0.235 Uiso 1 1 calc R
H25B H 0.0806 -0.1606 -0.0766 0.235 Uiso 1 1 calc R
C26 C 0.2221(4) 0.0563(4) -0.1672(3) 0.0594(14) Uani 1 1 d .
H26A H 0.1889 0.0845 -0.1684 0.071 Uiso 1 1 calc R
C27 C 0.2846(3) 0.0780(3) -0.21286(19) 0.0341(9) Uani 1 1 d .
C28 C 0.3046(3) 0.1484(3) -0.26044(19) 0.0395(10) Uani 1 1 d .
C29 C 0.2398(4) 0.1811(4) -0.2574(3) 0.0631(15) Uani 1 1 d .
H29A H 0.1814 0.1331 -0.2663 0.095 Uiso 1 1 calc R
H29B H 0.2556 0.2272 -0.2882 0.095 Uiso 1 1 calc R
H29C H 0.2409 0.2039 -0.2156 0.095 Uiso 1 1 calc R
C30 C 0.3014(4) 0.1185(4) -0.3281(2) 0.0628(16) Uani 1 1 d .
H30A H 0.2435 0.0699 -0.3372 0.094 Uiso 1 1 calc R
H30B H 0.3443 0.1000 -0.3337 0.094 Uiso 1 1 calc R
H30C H 0.3145 0.1666 -0.3565 0.094 Uiso 1 1 calc R
C31 C 0.3965(3) 0.2260(3) -0.2462(2) 0.0493(12) Uani 1 1 d .
H31A H 0.3985 0.2452 -0.2032 0.074 Uiso 1 1 calc R
H31B H 0.4093 0.2738 -0.2747 0.074 Uiso 1 1 calc R
H31C H 0.4396 0.2077 -0.2518 0.074 Uiso 1 1 calc R
C32 C 0.3327(3) 0.0337(2) -0.21014(17) 0.0300(8) Uani 1 1 d .
C33 C 0.3933(3) -0.1660(3) -0.33009(18) 0.0388(10) Uani 1 1 d .
H33A H 0.3747 -0.1862 -0.3732 0.047 Uiso 1 1 calc R
H33B H 0.3409 -0.1905 -0.3036 0.047 Uiso 1 1 calc R
C34 C 0.4507(4) -0.1991(3) -0.30798(17) 0.0518(15) Uani 1 1 d .
C35 C 0.5367(4) -0.1453(4) -0.2931(2) 0.0573(15) Uani 1 1 d .
H35A H 0.5616 -0.0847 -0.2991 0.069 Uiso 1 1 calc R
C36 C 0.5892(6) -0.1773(6) -0.2694(3) 0.097(3) Uani 1 1 d .
H36A H 0.6483 -0.1388 -0.2595 0.117 Uiso 1 1 calc R
C37 C 0.5542(9) -0.2637(7) -0.2609(3) 0.125(4) Uani 1 1 d .
H37A H 0.5887 -0.2857 -0.2442 0.150 Uiso 1 1 calc R
C38 C 0.4705(9) -0.3191(6) -0.2760(3) 0.119(4) Uani 1 1 d .
H38A H 0.4472 -0.3796 -0.2701 0.143 Uiso 1 1 calc R
C39 C 0.4163(6) -0.2878(4) -0.3009(2) 0.083(2) Uani 1 1 d .
H39B H 0.3580 -0.3271 -0.3123 0.099 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 0.0000 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O2 Al1 O1 115.66(13) . .
O2 Al1 O3 122.46(13) . .
O1 Al1 O3 121.81(14) . .
O2 Al1 O3 92.23(12) . 6_554
O1 Al1 O3 98.87(12) . 6_554
O3 Al1 O3 76.99(13) . 6_554
O2 Al1 P1 80.35(9) . .
O1 Al1 P1 84.17(9) . .
O3 Al1 P1 107.25(9) . .
O3 Al1 P1 172.57(10) 6_554 .
O2 Al1 Al1 101.72(8) . 6_554
O1 Al1 Al1 125.29(8) . 6_554
O3 Al1 Al1 40.51(8) . 6_554
O3 Al1 Al1 38.85(8) 6_554 6_554
P1 Al1 Al1 142.97(6) . 6_554
C19 P1 C14 108.08(18) . .
C19 P1 C15 111.69(18) . .
C14 P1 C15 108.72(16) . .
C19 P1 Al1 94.06(12) . .
C14 P1 Al1 90.04(12) . .
C15 P1 Al1 140.25(12) . .
C1 O1 Al1 126.9(2) . .
C32 O2 Al1 132.3(2) . .
C33 O3 Al1 133.8(2) . .
C33 O3 Al1 124.2(2) . 6_554
Al1 O3 Al1 100.64(12) . 6_554
O1 C1 C2 120.2(3) . .
O1 C1 C14 119.7(3) . .
C2 C1 C14 120.1(3) . .
C7 C2 C1 117.1(4) . .
C7 C2 C3 121.1(4) . .
C1 C2 C3 121.7(3) . .
C5 C3 C4 110.1(4) . .
C5 C3 C2 111.3(4) . .
C4 C3 C2 108.3(4) . .
C5 C3 C6 107.1(5) . .
C4 C3 C6 107.1(4) . .
C2 C3 C6 112.9(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C2 124.1(4) . .
C8 C7 H7A 118.0 . .
C2 C7 H7A 118.0 . .
C7 C8 C13 117.5(3) . .
C7 C8 C9 123.0(4) . .
C13 C8 C9 119.4(4) . .
C12 C9 C10 109.8(4) . .
C12 C9 C11 111.0(5) . .
C10 C9 C11 105.9(5) . .
C12 C9 C8 109.0(4) . .
C10 C9 C8 110.9(5) . .
C11 C9 C8 110.1(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 C14 121.1(4) . .
C8 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C13 C14 C1 119.8(4) . .
C13 C14 P1 123.2(3) . .
C1 C14 P1 117.0(2) . .
C16 C15 C18 111.8(4) . .
C16 C15 C17 106.1(3) . .
C18 C15 C17 107.9(4) . .
C16 C15 P1 107.0(3) . .
C18 C15 P1 106.1(3) . .
C17 C15 P1 118.0(3) . .
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 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C32 119.3(4) . .
C20 C19 P1 127.2(3) . .
C32 C19 P1 113.5(3) . .
C21 C20 C19 121.9(4) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C20 C21 C26 116.7(5) . .
C20 C21 C22 122.2(6) . .
C26 C21 C22 121.0(6) . .
C23 C22 C24 124.6(11) . .
C23 C22 C21 108.9(11) . .
C24 C22 C21 116.3(9) . .
C23 C22 C25 103.9(12) . .
C24 C22 C25 92.3(11) . .
C21 C22 C25 106.9(9) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25C 109.5 . .
C22 C25 H25A 109.5 . .
H25C C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25C C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C27 C26 C21 125.4(5) . .
C27 C26 H26A 117.3 . .
C21 C26 H26A 117.3 . .
C26 C27 C32 116.0(4) . .
C26 C27 C28 122.1(4) . .
C32 C27 C28 121.9(4) . .
C27 C28 C29 112.1(4) . .
C27 C28 C30 113.4(4) . .
C29 C28 C30 105.6(4) . .
C27 C28 C31 108.0(3) . .
C29 C28 C31 108.2(4) . .
C30 C28 C31 109.4(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O2 C32 C19 119.6(4) . .
O2 C32 C27 119.6(3) . .
C19 C32 C27 120.8(4) . .
O3 C33 C34 112.9(4) . .
O3 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
O3 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C35 C34 C39 118.1(6) . .
C35 C34 C33 122.9(4) . .
C39 C34 C33 119.0(6) . .
C34 C35 C36 122.3(7) . .
C34 C35 H35A 118.9 . .
C36 C35 H35A 118.9 . .
C37 C36 C35 119.1(9) . .
C37 C36 H36A 120.4 . .
C35 C36 H36A 120.4 . .
C36 C37 C38 120.7(8) . .
C36 C37 H37A 119.7 . .
C38 C37 H37A 119.7 . .
C37 C38 C39 121.0(7) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C34 C39 C38 118.8(8) . .
C34 C39 H39B 120.6 . .
C38 C39 H39B 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.757(3) .
Al1 O1 1.763(3) .
Al1 O3 1.813(3) .
Al1 O3 1.878(2) 6_554
Al1 P1 2.5356(13) .
Al1 Al1 2.8414(18) 6_554
P1 C19 1.805(4) .
P1 C14 1.813(4) .
P1 C15 1.872(4) .
O1 C1 1.351(4) .
O2 C32 1.334(5) .
O3 C33 1.419(5) .
O3 Al1 1.878(2) 6_554
C1 C2 1.403(5) .
C1 C14 1.409(5) .
C2 C7 1.401(5) .
C2 C3 1.533(6) .
C3 C5 1.530(7) .
C3 C4 1.533(7) .
C3 C6 1.535(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.384(6) .
C7 H7A 0.9500 .
C8 C13 1.387(6) .
C8 C9 1.555(5) .
C9 C12 1.509(8) .
C9 C10 1.526(9) .
C9 C11 1.535(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.399(5) .
C13 H13A 0.9500 .
C15 C16 1.529(6) .
C15 C18 1.533(6) .
C15 C17 1.546(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.400(6) .
C19 C32 1.409(5) .
C20 C21 1.388(8) .
C20 H20A 0.9500 .
C21 C26 1.396(8) .
C21 C22 1.522(12) .
C22 C23 1.398(12) .
C22 C24 1.454(15) .
C22 C25 1.563(17) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 C27 1.387(6) .
C26 H26A 0.9500 .
C27 C32 1.428(6) .
C27 C28 1.517(6) .
C28 C29 1.533(7) .
C28 C30 1.540(6) .
C28 C31 1.557(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 C34 1.491(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.379(8) .
C34 C39 1.389(7) .
C35 C36 1.412(7) .
C35 H35A 0.9500 .
C36 C37 1.353(13) .
C36 H36A 0.9500 .
C37 C38 1.354(15) .
C37 H37A 0.9500 .
C38 C39 1.439(12) .
C38 H38A 0.9500 .
C39 H39B 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_4
O2 Al1 P1 C19 2.49(16) . .
O1 Al1 P1 C19 119.81(16) . .
O3 Al1 P1 C19 -118.66(16) . .
O3 Al1 P1 C19 5.3(7) 6_554 .
Al1 Al1 P1 C19 -94.20(15) 6_554 .
O2 Al1 P1 C14 -105.64(15) . .
O1 Al1 P1 C14 11.68(15) . .
O3 Al1 P1 C14 133.21(15) . .
O3 Al1 P1 C14 -102.8(7) 6_554 .
Al1 Al1 P1 C14 157.67(13) 6_554 .
O2 Al1 P1 C15 134.2(2) . .
O1 Al1 P1 C15 -108.5(2) . .
O3 Al1 P1 C15 13.0(2) . .
O3 Al1 P1 C15 137.0(7) 6_554 .
Al1 Al1 P1 C15 37.5(2) 6_554 .
O2 Al1 O1 C1 63.1(3) . .
O3 Al1 O1 C1 -119.9(3) . .
O3 Al1 O1 C1 159.9(3) 6_554 .
P1 Al1 O1 C1 -13.2(3) . .
Al1 Al1 O1 C1 -168.9(3) 6_554 .
O1 Al1 O2 C32 -83.8(4) . .
O3 Al1 O2 C32 99.3(3) . .
O3 Al1 O2 C32 175.3(3) 6_554 .
P1 Al1 O2 C32 -5.1(3) . .
Al1 Al1 O2 C32 137.2(3) 6_554 .
O2 Al1 O3 C33 -98.9(4) . .
O1 Al1 O3 C33 84.4(4) . .
O3 Al1 O3 C33 176.8(3) 6_554 .
P1 Al1 O3 C33 -9.5(4) . .
Al1 Al1 O3 C33 -166.9(4) 6_554 .
O2 Al1 O3 Al1 68.04(17) . 6_554
O1 Al1 O3 Al1 -108.71(15) . 6_554
O3 Al1 O3 Al1 -16.24(17) 6_554 6_554
P1 Al1 O3 Al1 157.43(8) . 6_554
Al1 O1 C1 C2 -171.0(3) . .
Al1 O1 C1 C14 8.4(5) . .
O1 C1 C2 C7 -180.0(4) . .
C14 C1 C2 C7 0.6(6) . .
O1 C1 C2 C3 2.4(6) . .
C14 C1 C2 C3 -177.1(4) . .
C7 C2 C3 C5 125.1(4) . .
C1 C2 C3 C5 -57.3(5) . .
C7 C2 C3 C4 -113.8(5) . .
C1 C2 C3 C4 63.8(5) . .
C7 C2 C3 C6 4.6(6) . .
C1 C2 C3 C6 -177.8(4) . .
C1 C2 C7 C8 -2.3(6) . .
C3 C2 C7 C8 175.4(4) . .
C2 C7 C8 C13 -0.4(6) . .
C2 C7 C8 C9 -177.3(4) . .
C7 C8 C9 C12 99.5(6) . .
C13 C8 C9 C12 -77.3(5) . .
C7 C8 C9 C10 -21.5(6) . .
C13 C8 C9 C10 161.7(4) . .
C7 C8 C9 C11 -138.4(5) . .
C13 C8 C9 C11 44.8(6) . .
C7 C8 C13 C14 4.9(6) . .
C9 C8 C13 C14 -178.2(4) . .
C8 C13 C14 C1 -6.5(6) . .
C8 C13 C14 P1 171.2(3) . .
O1 C1 C14 C13 -175.8(3) . .
C2 C1 C14 C13 3.7(6) . .
O1 C1 C14 P1 6.4(5) . .
C2 C1 C14 P1 -174.2(3) . .
C19 P1 C14 C13 76.2(3) . .
C15 P1 C14 C13 -45.2(4) . .
Al1 P1 C14 C13 170.5(3) . .
C19 P1 C14 C1 -106.0(3) . .
C15 P1 C14 C1 132.6(3) . .
Al1 P1 C14 C1 -11.7(3) . .
C19 P1 C15 C16 -179.4(3) . .
C14 P1 C15 C16 -60.2(3) . .
Al1 P1 C15 C16 53.9(4) . .
C19 P1 C15 C18 61.1(3) . .
C14 P1 C15 C18 -179.7(3) . .
Al1 P1 C15 C18 -65.6(4) . .
C19 P1 C15 C17 -60.0(4) . .
C14 P1 C15 C17 59.2(4) . .
Al1 P1 C15 C17 173.3(3) . .
C14 P1 C19 C20 -89.6(5) . .
C15 P1 C19 C20 29.9(5) . .
Al1 P1 C19 C20 179.0(4) . .
C14 P1 C19 C32 90.6(3) . .
C15 P1 C19 C32 -149.9(3) . .
Al1 P1 C19 C32 -0.8(3) . .
C32 C19 C20 C21 2.7(9) . .
P1 C19 C20 C21 -177.2(5) . .
C19 C20 C21 C26 -1.8(11) . .
C19 C20 C21 C22 174.9(7) . .
C20 C21 C22 C23 46.0(13) . .
C26 C21 C22 C23 -137.3(11) . .
C20 C21 C22 C24 -167.0(10) . .
C26 C21 C22 C24 9.6(15) . .
C20 C21 C22 C25 -65.6(12) . .
C26 C21 C22 C25 111.0(11) . .
C20 C21 C26 C27 0.1(11) . .
C22 C21 C26 C27 -176.7(7) . .
C21 C26 C27 C32 0.8(9) . .
C21 C26 C27 C28 -175.5(6) . .
C26 C27 C28 C29 -8.4(6) . .
C32 C27 C28 C29 175.5(4) . .
C26 C27 C28 C30 -127.8(5) . .
C32 C27 C28 C30 56.1(6) . .
C26 C27 C28 C31 110.8(5) . .
C32 C27 C28 C31 -65.3(5) . .
Al1 O2 C32 C19 6.0(6) . .
Al1 O2 C32 C27 -174.1(3) . .
C20 C19 C32 O2 178.1(4) . .
P1 C19 C32 O2 -2.0(5) . .
C20 C19 C32 C27 -1.8(6) . .
P1 C19 C32 C27 178.1(3) . .
C26 C27 C32 O2 -179.8(4) . .
C28 C27 C32 O2 -3.5(6) . .
C26 C27 C32 C19 0.1(6) . .
C28 C27 C32 C19 176.4(4) . .
Al1 O3 C33 C34 -77.5(5) . .
Al1 O3 C33 C34 118.1(3) 6_554 .
O3 C33 C34 C35 -5.3(6) . .
O3 C33 C34 C39 173.6(4) . .
C39 C34 C35 C36 -2.1(7) . .
C33 C34 C35 C36 176.9(5) . .
C34 C35 C36 C37 0.1(9) . .
C35 C36 C37 C38 1.3(11) . .
C36 C37 C38 C39 -0.6(12) . .
C35 C34 C39 C38 2.7(7) . .
C33 C34 C39 C38 -176.3(5) . .
C37 C38 C39 C34 -1.4(10) . .
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 0.244 0.833 143 7 ' '
2 0.000 0.772 0.333 27 1 ' '
3 0.078 0.804 0.803 15 1 ' '
4 0.244 1.000 0.167 143 7 ' '
5 0.195 0.274 0.470 15 1 ' '
6 0.228 0.228 0.000 27 1 ' '
7 0.275 0.192 0.532 14 1 ' '
8 0.756 0.756 0.500 143 7 ' '
9 0.772 0.000 0.667 27 1 ' '
10 0.726 0.922 0.137 14 1 ' '
11 0.808 0.084 0.199 14 1 ' '
12 0.916 0.725 0.865 14 1 ' '
