#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:33:25 +0100 (vie 25 de mar de 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002570.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_7002570
loop_
_publ_author_name
'Lian, Bing'
'Ma, Haiyan'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Neutral and cationic aluminium complexes containing a chiral
 (OSSO)-type bis(phenolato) ligand: synthesis, structures and
 polymerization activity
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9033
_journal_page_last               9042
_journal_paper_doi               10.1039/b909287k
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H53 Al O2 S2'
_chemical_formula_sum            'C35 H53 Al O2 S2'
_chemical_formula_weight         596.92
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.0614(6)
_cell_length_b                   15.0614(6)
_cell_length_c                   26.4682(15)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.14
_cell_measurement_theta_min      2.19
_cell_volume                     5199.8(4)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55702
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0592
_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)+(0.0691P)²+2.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                8221
_reflns_number_total             9242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909287k.txt
_cod_data_source_block           (S,S)-2a
_cod_database_code               7002570
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-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.89599(5) 0.17969(5) 0.17847(2) 0.01876(13) Uani 1 1 d . . .
S2 S 0.99939(5) 0.40634(5) 0.13630(2) 0.02018(13) Uani 1 1 d . . .
O1 O 0.70027(14) 0.15699(15) 0.20721(7) 0.0220(4) Uani 1 1 d . . .
O2 O 0.83753(14) 0.35995(13) 0.21304(7) 0.0202(4) Uani 1 1 d . . .
Al Al 0.79046(6) 0.25940(6) 0.16950(3) 0.01909(17) Uani 1 1 d . . .
C1 C 0.72157(19) 0.09382(19) 0.23320(10) 0.0184(5) Uani 1 1 d . . .
C2 C 0.8107(2) 0.09044(19) 0.22320(10) 0.0184(5) Uani 1 1 d . . .
C3 C 0.8329(2) 0.02047(19) 0.24639(10) 0.0195(5) Uani 1 1 d . . .
H3 H 0.8926 0.0182 0.2369 0.023 Uiso 1 1 calc R . .
C4 C 0.7684(2) -0.04555(18) 0.28309(9) 0.0184(5) Uani 1 1 d . . .
C5 C 0.6812(2) -0.03805(19) 0.29496(10) 0.0202(5) Uani 1 1 d . . .
H5 H 0.6374 -0.0814 0.3209 0.024 Uiso 1 1 calc R . .
C6 C 0.6544(2) 0.0281(2) 0.27151(10) 0.0197(5) Uani 1 1 d . . .
C7 C 0.7926(2) -0.11795(19) 0.31217(10) 0.0210(5) Uani 1 1 d . . .
C8 C 0.8349(3) -0.0700(3) 0.36437(11) 0.0342(7) Uani 1 1 d . . .
H8A H 0.7843 -0.0584 0.3819 0.051 Uiso 1 1 calc R . .
H8B H 0.8986 -0.0046 0.3600 0.051 Uiso 1 1 calc R . .
H8C H 0.8486 -0.1167 0.3843 0.051 Uiso 1 1 calc R . .
C9 C 0.8735(2) -0.1346(2) 0.28571(12) 0.0287(6) Uani 1 1 d . . .
H9A H 0.8852 -0.1830 0.3053 0.043 Uiso 1 1 calc R . .
H9B H 0.9377 -0.0691 0.2830 0.043 Uiso 1 1 calc R . .
H9C H 0.8493 -0.1625 0.2518 0.043 Uiso 1 1 calc R . .
C10 C 0.6969(2) -0.2237(2) 0.31976(13) 0.0314(7) Uani 1 1 d . . .
H10A H 0.6478 -0.2167 0.3413 0.047 Uiso 1 1 calc R . .
H10B H 0.7165 -0.2699 0.3359 0.047 Uiso 1 1 calc R . .
H10C H 0.6653 -0.2517 0.2869 0.047 Uiso 1 1 calc R . .
C11 C 0.5587(2) 0.0327(2) 0.28651(11) 0.0241(6) Uani 1 1 d . . .
C12 C 0.5908(3) 0.1424(2) 0.30439(13) 0.0330(7) Uani 1 1 d . . .
H12A H 0.6362 0.1598 0.3337 0.049 Uiso 1 1 calc R . .
H12B H 0.5296 0.1458 0.3137 0.049 Uiso 1 1 calc R . .
H12C H 0.6270 0.1911 0.2770 0.049 Uiso 1 1 calc R . .
C13 C 0.4852(2) 0.0045(2) 0.24133(12) 0.0315(7) Uani 1 1 d . . .
H13A H 0.5197 0.0532 0.2138 0.047 Uiso 1 1 calc R . .
H13B H 0.4241 0.0071 0.2516 0.047 Uiso 1 1 calc R . .
H13C H 0.4651 -0.0649 0.2298 0.047 Uiso 1 1 calc R . .
C14 C 0.5009(3) -0.0408(3) 0.33033(14) 0.0367(8) Uani 1 1 d . . .
H14A H 0.4777 -0.1114 0.3198 0.055 Uiso 1 1 calc R . .
H14B H 0.4415 -0.0342 0.3396 0.055 Uiso 1 1 calc R . .
H14C H 0.5467 -0.0236 0.3595 0.055 Uiso 1 1 calc R . .
C15 C 0.9950(2) 0.2841(2) 0.21781(10) 0.0193(5) Uani 1 1 d . . .
H15 H 0.9614 0.3132 0.2395 0.023 Uiso 1 1 calc R . .
C16 C 1.06754(19) 0.3667(2) 0.18056(10) 0.0211(5) Uani 1 1 d . . .
H16 H 1.0998 0.3350 0.1597 0.025 Uiso 1 1 calc R . .
C17 C 1.1547(2) 0.4563(2) 0.20904(12) 0.0296(6) Uani 1 1 d . . .
H17A H 1.2027 0.5073 0.1845 0.035 Uiso 1 1 calc R . .
H17B H 1.1262 0.4901 0.2303 0.035 Uiso 1 1 calc R . .
C18 C 1.2124(2) 0.4197(2) 0.24220(14) 0.0377(8) Uani 1 1 d . . .
H18A H 1.2670 0.4785 0.2609 0.045 Uiso 1 1 calc R . .
H18B H 1.2451 0.3902 0.2208 0.045 Uiso 1 1 calc R . .
C19 C 1.1388(3) 0.3382(2) 0.27980(13) 0.0357(7) Uani 1 1 d . . .
H19A H 1.1770 0.3137 0.3005 0.043 Uiso 1 1 calc R . .
H19B H 1.1096 0.3689 0.3028 0.043 Uiso 1 1 calc R . .
C20 C 1.0519(2) 0.2475(2) 0.25143(12) 0.0282(6) Uani 1 1 d . . .
H20A H 1.0807 0.2134 0.2306 0.034 Uiso 1 1 calc R . .
H20B H 1.0036 0.1969 0.2760 0.034 Uiso 1 1 calc R . .
C21 C 0.9827(2) 0.4961(2) 0.17226(10) 0.0195(5) Uani 1 1 d . . .
C22 C 0.9029(2) 0.46080(19) 0.20729(10) 0.0195(5) Uani 1 1 d . . .
C23 C 0.8929(2) 0.5323(2) 0.23731(10) 0.0203(5) Uani 1 1 d . . .
C24 C 0.9620(2) 0.6362(2) 0.22918(10) 0.0236(5) Uani 1 1 d . . .
H24 H 0.9550 0.6850 0.2490 0.028 Uiso 1 1 calc R . .
C25 C 1.0414(2) 0.6726(2) 0.19337(10) 0.0224(5) Uani 1 1 d . . .
C26 C 1.0508(2) 0.6008(2) 0.16523(10) 0.0221(5) Uani 1 1 d . . .
H26 H 1.1041 0.6226 0.1409 0.026 Uiso 1 1 calc R . .
C27 C 1.1146(2) 0.7884(2) 0.18625(12) 0.0301(6) Uani 1 1 d . . .
C28 C 1.1889(4) 0.8136(3) 0.14259(17) 0.0640(13) Uani 1 1 d . . .
H28A H 1.2260 0.8878 0.1368 0.096 Uiso 1 1 calc R . .
H28B H 1.1508 0.7783 0.1120 0.096 Uiso 1 1 calc R . .
H28C H 1.2379 0.7909 0.1508 0.096 Uiso 1 1 calc R . .
C29 C 1.1667(4) 0.8384(3) 0.23339(18) 0.0750(16) Uani 1 1 d . . .
H29A H 1.1941 0.7984 0.2494 0.112 Uiso 1 1 calc R . .
H29B H 1.1177 0.8425 0.2563 0.112 Uiso 1 1 calc R . .
H29C H 1.2230 0.9076 0.2260 0.112 Uiso 1 1 calc R . .
C30 C 1.0477(4) 0.8380(3) 0.17100(19) 0.0601(11) Uani 1 1 d . . .
H30A H 0.9992 0.8273 0.1982 0.090 Uiso 1 1 calc R . .
H30B H 1.0097 0.8059 0.1399 0.090 Uiso 1 1 calc R . .
H30C H 1.0925 0.9117 0.1654 0.090 Uiso 1 1 calc R . .
C31 C 0.8109(2) 0.4956(2) 0.27964(11) 0.0238(6) Uani 1 1 d . . .
C32 C 0.8335(2) 0.4343(3) 0.31914(11) 0.0314(7) Uani 1 1 d . . .
H32A H 0.8336 0.3761 0.3026 0.047 Uiso 1 1 calc R . .
H32B H 0.7806 0.4089 0.3454 0.047 Uiso 1 1 calc R . .
H32C H 0.9007 0.4788 0.3345 0.047 Uiso 1 1 calc R . .
C33 C 0.7027(2) 0.4288(2) 0.25828(11) 0.0269(6) Uani 1 1 d . . .
H33A H 0.6858 0.4702 0.2360 0.040 Uiso 1 1 calc R . .
H33B H 0.6533 0.4015 0.2861 0.040 Uiso 1 1 calc R . .
H33C H 0.6999 0.3719 0.2390 0.040 Uiso 1 1 calc R . .
C34 C 0.8114(3) 0.5856(3) 0.30607(13) 0.0429(9) Uani 1 1 d . . .
H34A H 0.8756 0.6247 0.3249 0.064 Uiso 1 1 calc R . .
H34B H 0.7533 0.5600 0.3295 0.064 Uiso 1 1 calc R . .
H34C H 0.8057 0.6302 0.2809 0.064 Uiso 1 1 calc R . .
C35 C 0.7366(2) 0.2743(2) 0.10574(11) 0.0281(6) Uani 1 1 d . . .
H35A H 0.6684 0.2657 0.1110 0.042 Uiso 1 1 calc R . .
H35B H 0.7317 0.2220 0.0820 0.042 Uiso 1 1 calc R . .
H35C H 0.7824 0.3426 0.0918 0.042 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 0.0030 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 0.0640 0.0510 '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'
S S 0.1250 0.1230 '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
C2 S1 C15 103.84(12) . . ?
C2 S1 Al 92.01(9) . . ?
C15 S1 Al 94.78(8) . . ?
C21 S2 C16 102.72(12) . . ?
C21 S2 Al 84.65(9) . . ?
C16 S2 Al 97.26(9) . . ?
C1 O1 Al 123.95(16) . . ?
C22 O2 Al 130.98(17) . . ?
O2 Al O1 100.69(9) . . ?
O2 Al C35 119.17(12) . . ?
O1 Al C35 114.21(12) . . ?
O2 Al S1 106.33(8) . . ?
O1 Al S1 85.47(7) . . ?
C35 Al S1 123.87(10) . . ?
O2 Al S2 74.12(7) . . ?
O1 Al S2 153.34(7) . . ?
C35 Al S2 90.29(10) . . ?
S1 Al S2 71.51(3) . . ?
O1 C1 C2 120.4(2) . . ?
O1 C1 C6 121.4(2) . . ?
C2 C1 C6 118.2(2) . . ?
C1 C2 C3 122.8(2) . . ?
C1 C2 S1 116.5(2) . . ?
C3 C2 S1 120.7(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C7 122.5(2) . . ?
C5 C4 C7 120.8(2) . . ?
C6 C5 C4 124.9(2) . . ?
C6 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C5 C6 C1 117.0(2) . . ?
C5 C6 C11 122.2(2) . . ?
C1 C6 C11 120.7(2) . . ?
C4 C7 C9 112.5(2) . . ?
C4 C7 C10 111.8(2) . . ?
C9 C7 C10 107.5(2) . . ?
C4 C7 C8 108.0(2) . . ?
C9 C7 C8 108.1(2) . . ?
C10 C7 C8 108.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 110.4(2) . . ?
C6 C11 C14 111.7(2) . . ?
C13 C11 C14 108.5(3) . . ?
C6 C11 C12 109.2(2) . . ?
C13 C11 C12 109.4(2) . . ?
C14 C11 C12 107.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 111.7(2) . . ?
C20 C15 S1 112.48(19) . . ?
C16 C15 S1 105.76(17) . . ?
C20 C15 H15 108.9 . . ?
C16 C15 H15 108.9 . . ?
S1 C15 H15 108.9 . . ?
C17 C16 C15 110.3(2) . . ?
C17 C16 S2 113.53(19) . . ?
C15 C16 S2 112.67(17) . . ?
C17 C16 H16 106.6 . . ?
C15 C16 H16 106.6 . . ?
S2 C16 H16 106.6 . . ?
C18 C17 C16 111.0(2) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.4(3) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 110.3(3) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C19 110.4(2) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 121.7(2) . . ?
C22 C21 S2 119.3(2) . . ?
C26 C21 S2 119.0(2) . . ?
O2 C22 C21 120.7(2) . . ?
O2 C22 C23 120.2(2) . . ?
C21 C22 C23 119.0(2) . . ?
C24 C23 C22 117.8(2) . . ?
C24 C23 C31 121.7(2) . . ?
C22 C23 C31 120.4(2) . . ?
C23 C24 C25 123.6(3) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 117.4(2) . . ?
C26 C25 C27 121.7(3) . . ?
C24 C25 C27 120.8(3) . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C29 C27 C28 112.4(4) . . ?
C29 C27 C25 112.0(3) . . ?
C28 C27 C25 113.4(3) . . ?
C29 C27 C30 106.2(4) . . ?
C28 C27 C30 104.6(3) . . ?
C25 C27 C30 107.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 106.5(3) . . ?
C34 C31 C32 108.5(3) . . ?
C33 C31 C32 109.7(2) . . ?
C34 C31 C23 111.5(2) . . ?
C33 C31 C23 111.3(2) . . ?
C32 C31 C23 109.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al C35 H35A 109.5 . . ?
Al C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Al C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
S1 C2 1.769(3) . ?
S1 C15 1.854(3) . ?
S1 Al 2.4356(10) . ?
S2 C21 1.771(3) . ?
S2 C16 1.842(3) . ?
S2 Al 2.9340(10) . ?
O1 C1 1.337(3) . ?
O1 Al 1.768(2) . ?
O2 C22 1.343(3) . ?
O2 Al 1.7467(19) . ?
Al C35 1.933(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(4) . ?
C4 C7 1.521(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.531(4) . ?
C7 C9 1.531(4) . ?
C7 C10 1.536(4) . ?
C7 C8 1.541(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.537(4) . ?
C11 C14 1.538(4) . ?
C11 C12 1.544(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.517(4) . ?
C15 C16 1.534(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.529(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.395(4) . ?
C21 C26 1.399(4) . ?
C22 C23 1.407(4) . ?
C23 C24 1.396(4) . ?
C23 C31 1.550(4) . ?
C24 C25 1.404(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 C27 1.539(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.466(5) . ?
C27 C28 1.519(5) . ?
C27 C30 1.578(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 C34 1.522(4) . ?
C31 C33 1.532(4) . ?
C31 C32 1.542(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
C22 O2 Al O1 -174.2(2) . . . . ?
C22 O2 Al C35 -48.5(3) . . . . ?
C22 O2 Al S1 97.4(2) . . . . ?
C22 O2 Al S2 32.7(2) . . . . ?
C1 O1 Al O2 -92.5(2) . . . . ?
C1 O1 Al C35 138.5(2) . . . . ?
C1 O1 Al S1 13.23(19) . . . . ?
C1 O1 Al S2 -16.7(3) . . . . ?
C2 S1 Al O2 91.98(11) . . . . ?
C15 S1 Al O2 -12.10(11) . . . . ?
C2 S1 Al O1 -7.85(11) . . . . ?
C15 S1 Al O1 -111.93(11) . . . . ?
C2 S1 Al C35 -124.10(15) . . . . ?
C15 S1 Al C35 131.83(15) . . . . ?
C2 S1 Al S2 158.49(9) . . . . ?
C15 S1 Al S2 54.41(8) . . . . ?
C21 S2 Al O2 -21.50(11) . . . . ?
C16 S2 Al O2 80.68(11) . . . . ?
C21 S2 Al O1 -103.65(19) . . . . ?
C16 S2 Al O1 -1.46(19) . . . . ?
C21 S2 Al C35 98.85(13) . . . . ?
C16 S2 Al C35 -158.97(13) . . . . ?
C21 S2 Al S1 -135.28(9) . . . . ?
C16 S2 Al S1 -33.10(9) . . . . ?
Al O1 C1 C2 -14.6(3) . . . . ?
Al O1 C1 C6 165.63(19) . . . . ?
O1 C1 C2 C3 -174.9(2) . . . . ?
C6 C1 C2 C3 4.9(4) . . . . ?
O1 C1 C2 S1 4.5(3) . . . . ?
C6 C1 C2 S1 -175.72(19) . . . . ?
C15 S1 C2 C1 99.1(2) . . . . ?
Al S1 C2 C1 3.6(2) . . . . ?
C15 S1 C2 C3 -81.5(2) . . . . ?
Al S1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 -3.8(4) . . . . ?
S1 C2 C3 C4 176.8(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 C7 -175.6(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C7 C4 C5 C6 178.0(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C5 C6 C11 -179.7(3) . . . . ?
O1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
O1 C1 C6 C11 -3.9(4) . . . . ?
C2 C1 C6 C11 176.3(2) . . . . ?
C3 C4 C7 C9 -18.4(3) . . . . ?
C5 C4 C7 C9 165.9(2) . . . . ?
C3 C4 C7 C10 -139.6(3) . . . . ?
C5 C4 C7 C10 44.7(3) . . . . ?
C3 C4 C7 C8 100.8(3) . . . . ?
C5 C4 C7 C8 -74.9(3) . . . . ?
C5 C6 C11 C13 -119.3(3) . . . . ?
C1 C6 C11 C13 62.1(3) . . . . ?
C5 C6 C11 C14 1.6(4) . . . . ?
C1 C6 C11 C14 -177.1(3) . . . . ?
C5 C6 C11 C12 120.4(3) . . . . ?
C1 C6 C11 C12 -58.3(3) . . . . ?
C2 S1 C15 C20 61.2(2) . . . . ?
Al S1 C15 C20 154.42(19) . . . . ?
C2 S1 C15 C16 -176.68(17) . . . . ?
Al S1 C15 C16 -83.42(16) . . . . ?
C20 C15 C16 C17 -55.9(3) . . . . ?
S1 C15 C16 C17 -178.56(19) . . . . ?
C20 C15 C16 S2 176.07(19) . . . . ?
S1 C15 C16 S2 53.4(2) . . . . ?
C21 S2 C16 C17 -44.4(2) . . . . ?
Al S2 C16 C17 -130.51(19) . . . . ?
C21 S2 C16 C15 81.9(2) . . . . ?
Al S2 C16 C15 -4.19(19) . . . . ?
C15 C16 C17 C18 56.3(3) . . . . ?
S2 C16 C17 C18 -176.2(2) . . . . ?
C16 C17 C18 C19 -57.6(4) . . . . ?
C17 C18 C19 C20 57.7(4) . . . . ?
C16 C15 C20 C19 56.5(3) . . . . ?
S1 C15 C20 C19 175.2(2) . . . . ?
C18 C19 C20 C15 -57.0(3) . . . . ?
C16 S2 C21 C22 -80.5(2) . . . . ?
Al S2 C21 C22 15.8(2) . . . . ?
C16 S2 C21 C26 98.7(2) . . . . ?
Al S2 C21 C26 -165.0(2) . . . . ?
Al O2 C22 C21 -33.0(4) . . . . ?
Al O2 C22 C23 148.2(2) . . . . ?
C26 C21 C22 O2 179.2(2) . . . . ?
S2 C21 C22 O2 -1.6(4) . . . . ?
C26 C21 C22 C23 -2.0(4) . . . . ?
S2 C21 C22 C23 177.2(2) . . . . ?
O2 C22 C23 C24 -179.1(2) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
O2 C22 C23 C31 4.0(4) . . . . ?
C21 C22 C23 C31 -174.9(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C31 C23 C24 C25 176.0(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C27 179.7(3) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C27 C25 C26 C21 -179.5(3) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
S2 C21 C26 C25 -178.6(2) . . . . ?
C26 C25 C27 C29 -122.8(4) . . . . ?
C24 C25 C27 C29 57.0(4) . . . . ?
C26 C25 C27 C28 5.6(4) . . . . ?
C24 C25 C27 C28 -174.5(3) . . . . ?
C26 C25 C27 C30 120.8(3) . . . . ?
C24 C25 C27 C30 -59.3(4) . . . . ?
C24 C23 C31 C34 5.0(4) . . . . ?
C22 C23 C31 C34 -178.2(3) . . . . ?
C24 C23 C31 C33 123.8(3) . . . . ?
C22 C23 C31 C33 -59.4(3) . . . . ?
C24 C23 C31 C32 -114.9(3) . . . . ?
C22 C23 C31 C32 61.9(3) . . . . ?
