#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179829 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012519.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_7012519
loop_
_publ_author_name
'Chisholm, Malcolm H.'
'Lin, Chu-Chieh'
'Gallucci, Judith C.'
'Ko, Bao-Tsan'
_publ_section_title
;
 Binolate complexes of lithium, zinc, aluminium, and titanium;
 preparations, structures, and studies of lactide polymerization
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              406
_journal_paper_doi               10.1039/b211582b
_journal_year                    2003
_chemical_formula_sum            'C34 H56 Al2 O3'
_chemical_formula_weight         566.75
_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-93
_cell_angle_alpha                101.212(1)
_cell_angle_beta                 103.271(1)
_cell_angle_gamma                105.798(1)
_cell_formula_units_Z            4
_cell_length_a                   13.2489(1)
_cell_length_b                   14.5356(2)
_cell_length_c                   19.8429(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3441.51(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52871
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       'rectangular chunk'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         12146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0537
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+2.4287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1444
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          8931
_reflns_number_total             12146
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b211582b.txt
_cod_data_source_block           Chisholm1000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.4287P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.4287P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3441.50(7)
_cod_original_sg_symbol_H-M      P1bar
_cod_database_code               7012519
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1A Al 0.17137(6) 0.02491(5) 0.21775(4) 0.0296(2) Uani 1 d . .
Al2A Al 0.08651(6) -0.18329(5) 0.15532(4) 0.0346(2) Uani 1 d . .
O1A O 0.22024(12) -0.07900(11) 0.19045(8) 0.0278(3) Uani 1 d . .
O2A O 0.23792(13) 0.07807(11) 0.30885(8) 0.0342(4) Uani 1 d . .
O3A O 0.04060(12) -0.07795(11) 0.19106(8) 0.0302(4) Uani 1 d . .
C1A C 0.3300(2) -0.0691(2) 0.22451(12) 0.0276(5) Uani 1 d . .
C2A C 0.4032(2) -0.0701(2) 0.18384(12) 0.0289(5) Uani 1 d . .
C3A C 0.5114(2) -0.0533(2) 0.22238(13) 0.0320(5) Uani 1 d . .
H3A H 0.5630(2) -0.0558(2) 0.19642(13) 0.038 Uiso 1 calc R .
C4A C 0.5479(2) -0.0332(2) 0.29677(13) 0.0329(5) Uani 1 d . .
C5A C 0.4736(2) -0.0319(2) 0.33598(12) 0.0330(5) Uani 1 d . .
C6A C 0.3612(2) -0.0536(2) 0.29955(12) 0.0297(5) Uani 1 d . .
C7A C 0.2829(2) -0.0567(2) 0.34440(12) 0.0310(5) Uani 1 d . .
C8A C 0.2380(2) 0.0202(2) 0.35528(12) 0.0319(5) Uani 1 d . .
C9A C 0.1953(2) 0.0391(2) 0.41348(13) 0.0386(6) Uani 1 d . .
C10A C 0.1827(2) -0.0323(2) 0.45101(13) 0.0413(6) Uani 1 d . .
H10A H 0.1518(2) -0.0230(2) 0.48952(13) 0.050 Uiso 1 calc R .
C11A C 0.2125(2) -0.1165(2) 0.43558(12) 0.0376(6) Uani 1 d . .
C12A C 0.2676(2) -0.1273(2) 0.38391(12) 0.0349(6) Uani 1 d . .
C13A C 0.3701(2) -0.0930(2) 0.10091(12) 0.0328(5) Uani 1 d . .
C14A C 0.3046(2) -0.2047(2) 0.06889(14) 0.0454(7) Uani 1 d . .
H14A H 0.2424(9) -0.2220(3) 0.0883(7) 0.068 Uiso 1 calc R .
H14B H 0.3525(4) -0.2435(2) 0.0816(8) 0.068 Uiso 1 calc R .
H14C H 0.2771(12) -0.2197(3) 0.0164(2) 0.068 Uiso 1 calc R .
C15A C 0.4712(2) -0.0718(2) 0.07351(14) 0.0437(6) Uani 1 d . .
H15A H 0.4473(2) -0.0840(13) 0.0211(2) 0.066 Uiso 1 calc R .
H15B H 0.5128(8) -0.1156(9) 0.0861(8) 0.066 Uiso 1 calc R .
H15C H 0.5180(7) -0.0023(4) 0.0959(7) 0.066 Uiso 1 calc R .
C16A C 0.3044(2) -0.0295(2) 0.07247(14) 0.0486(7) Uani 1 d . .
H16A H 0.3445(7) 0.0408(2) 0.0976(7) 0.073 Uiso 1 calc R .
H16B H 0.2325(6) -0.0488(10) 0.0809(9) 0.073 Uiso 1 calc R .
H16C H 0.2941(14) -0.0401(11) 0.0207(2) 0.073 Uiso 1 calc R .
C17A C 0.6687(2) -0.0121(2) 0.33335(15) 0.0483(7) Uani 1 d . .
H17A H 0.7066(4) -0.0206(14) 0.2968(2) 0.072 Uiso 1 calc R .
H17B H 0.6766(2) -0.0583(9) 0.3626(8) 0.072 Uiso 1 calc R .
H17C H 0.7011(4) 0.0564(5) 0.3644(8) 0.072 Uiso 1 calc R .
C18A C 0.5150(2) -0.0042(2) 0.41705(13) 0.0471(7) Uani 1 d . .
H18A H 0.5310(14) -0.0602(5) 0.43242(14) 0.071 Uiso 1 calc R .
H18B H 0.4588(6) 0.0116(13) 0.43712(13) 0.071 Uiso 1 calc R .
H18C H 0.5822(9) 0.0538(9) 0.43431(14) 0.071 Uiso 1 calc R .
C19A C 0.1709(3) 0.1365(2) 0.4363(2) 0.0531(7) Uani 1 d . .
C20A C 0.0815(3) 0.1493(3) 0.3783(2) 0.0762(11) Uani 1 d . .
H20A H 0.0691(16) 0.2118(10) 0.3963(6) 0.114 Uiso 1 calc R .
H20B H 0.0132(6) 0.0936(10) 0.3665(10) 0.114 Uiso 1 calc R .
H20C H 0.1050(9) 0.1509(19) 0.3351(5) 0.114 Uiso 1 calc R .
C21A C 0.1339(4) 0.1416(3) 0.5045(2) 0.0933(13) Uani 1 d . .
H21A H 0.1919(11) 0.1382(23) 0.5438(5) 0.140 Uiso 1 calc R .
H21B H 0.0666(14) 0.0857(13) 0.4950(5) 0.140 Uiso 1 calc R .
H21C H 0.1197(25) 0.2043(11) 0.5183(10) 0.140 Uiso 1 calc R .
C22A C 0.2774(3) 0.2240(2) 0.4541(2) 0.0750(10) Uani 1 d . .
H22A H 0.3348(6) 0.2171(10) 0.4919(9) 0.112 Uiso 1 calc R .
H22B H 0.2643(6) 0.2865(3) 0.4708(13) 0.112 Uiso 1 calc R .
H22C H 0.3012(11) 0.2244(11) 0.4108(4) 0.112 Uiso 1 calc R .
C23A C 0.1899(2) -0.1923(2) 0.47716(14) 0.0498(7) Uani 1 d . .
H23A H 0.2596(2) -0.1942(10) 0.5060(8) 0.075 Uiso 1 calc R .
H23B H 0.1475(14) -0.2579(3) 0.44349(15) 0.075 Uiso 1 calc R .
H23C H 0.1478(14) -0.1739(8) 0.5091(8) 0.075 Uiso 1 calc R .
C24A C 0.3105(2) -0.2130(2) 0.37292(15) 0.0473(7) Uani 1 d . .
H24A H 0.3449(14) -0.2117(8) 0.3342(7) 0.071 Uiso 1 calc R .
H24B H 0.2495(3) -0.2757(2) 0.3598(10) 0.071 Uiso 1 calc R .
H24C H 0.3650(11) -0.2077(8) 0.4175(3) 0.071 Uiso 1 calc R .
C25A C -0.0695(2) -0.0734(2) 0.18944(13) 0.0344(6) Uani 1 d . .
H25A H -0.0592(2) -0.0064(2) 0.22027(13) 0.041 Uiso 1 calc R .
C26A C -0.1363(2) -0.0817(2) 0.11307(14) 0.0414(6) Uani 1 d . .
H26A H -0.1507(2) -0.1500(2) 0.08245(14) 0.050 Uiso 1 calc R .
C27A C -0.0772(2) -0.0073(2) 0.0785(2) 0.0524(7) Uani 1 d . .
H27A H -0.0087(8) -0.0184(10) 0.0750(10) 0.079 Uiso 1 calc R .
H27B H -0.0605(14) 0.0605(2) 0.1081(6) 0.079 Uiso 1 calc R .
H27C H -0.1246(7) -0.0160(10) 0.0303(4) 0.079 Uiso 1 calc R .
C28A C -0.2472(2) -0.0698(3) 0.1133(2) 0.0650(9) Uani 1 d . .
H28A H -0.2354(2) -0.0051(7) 0.1456(10) 0.098 Uiso 1 calc R .
H28B H -0.2890(8) -0.1229(10) 0.1299(12) 0.098 Uiso 1 calc R .
H28C H -0.2885(8) -0.0737(17) 0.0644(3) 0.098 Uiso 1 calc R .
C29A C -0.1276(2) -0.1507(2) 0.22281(14) 0.0413(6) Uani 1 d . .
H29A H -0.1952(2) -0.1355(2) 0.22789(14) 0.050 Uiso 1 calc R .
C30A C -0.0591(3) -0.1410(2) 0.2986(2) 0.0557(8) Uani 1 d . .
H30A H 0.0067(9) -0.1584(15) 0.2962(2) 0.084 Uiso 1 calc R .
H30B H -0.1028(6) -0.1861(11) 0.3200(4) 0.084 Uiso 1 calc R .
H30C H -0.0373(14) -0.0724(4) 0.3282(3) 0.084 Uiso 1 calc R .
C31A C -0.1669(2) -0.2582(2) 0.1754(2) 0.0542(7) Uani 1 d . .
H31A H -0.1047(4) -0.2736(5) 0.1632(9) 0.081 Uiso 1 calc R .
H31B H -0.2234(12) -0.2657(4) 0.1311(5) 0.081 Uiso 1 calc R .
H31C H -0.1979(15) -0.3037(2) 0.2015(4) 0.081 Uiso 1 calc R .
C32A C 0.1871(2) 0.1302(2) 0.17089(15) 0.0453(7) Uani 1 d . .
H32A H 0.1455(12) 0.1725(8) 0.1861(8) 0.068 Uiso 1 calc R .
H32B H 0.1588(14) 0.1014(2) 0.11857(15) 0.068 Uiso 1 calc R .
H32C H 0.2649(3) 0.1702(8) 0.1842(8) 0.068 Uiso 1 calc R .
C33A C 0.0236(2) -0.2261(2) 0.05037(15) 0.0528(8) Uani 1 d . .
H33A H -0.0567(3) -0.2535(14) 0.03769(15) 0.079 Uiso 1 calc R .
H33B H 0.0518(13) -0.2773(11) 0.0300(2) 0.079 Uiso 1 calc R .
H33C H 0.0441(14) -0.1691(4) 0.0309(2) 0.079 Uiso 1 calc R .
C34A C 0.0991(2) -0.2867(2) 0.2028(2) 0.0532(7) Uani 1 d . .
H34A H 0.0386(9) -0.3486(4) 0.1761(6) 0.080 Uiso 1 calc R .
H34B H 0.0958(16) -0.2661(7) 0.2521(4) 0.080 Uiso 1 calc R .
H34C H 0.1694(7) -0.2974(10) 0.2041(9) 0.080 Uiso 1 calc R .
Al1B Al 0.78287(6) 0.51655(5) 0.30904(4) 0.0318(2) Uani 1 d . .
Al2B Al 0.73310(7) 0.31040(5) 0.28700(4) 0.0402(2) Uani 1 d . .
O1B O 0.79725(13) 0.41080(11) 0.24871(8) 0.0320(4) Uani 1 d . .
O2B O 0.70111(13) 0.56806(11) 0.25803(8) 0.0337(4) Uani 1 d . .
O3B O 0.70818(13) 0.41698(11) 0.34162(8) 0.0345(4) Uani 1 d . .
C1B C 0.8040(2) 0.4192(2) 0.17989(12) 0.0309(5) Uani 1 d . .
C2B C 0.8973(2) 0.4148(2) 0.15977(12) 0.0332(5) Uani 1 d . .
C3B C 0.8997(2) 0.4334(2) 0.09372(13) 0.0368(6) Uani 1 d . .
H3B H 0.9605(2) 0.4288(2) 0.07721(13) 0.044 Uiso 1 calc R .
C4B C 0.8189(2) 0.4582(2) 0.05080(13) 0.0353(6) Uani 1 d . .
C5B C 0.7262(2) 0.4612(2) 0.07202(13) 0.0337(5) Uani 1 d . .
C6B C 0.7164(2) 0.4377(2) 0.13631(12) 0.0302(5) Uani 1 d . .
C7B C 0.6096(2) 0.4320(2) 0.15283(12) 0.0305(5) Uani 1 d . .
C8B C 0.6054(2) 0.5084(2) 0.20694(12) 0.0312(5) Uani 1 d . .
C9B C 0.5058(2) 0.5250(2) 0.20657(13) 0.0367(6) Uani 1 d . .
C10B C 0.4108(2) 0.4519(2) 0.15953(13) 0.0404(6) Uani 1 d . .
H10B H 0.3420(2) 0.4598(2) 0.15980(13) 0.048 Uiso 1 calc R .
C11B C 0.4109(2) 0.3678(2) 0.11208(13) 0.0360(6) Uani 1 d . .
C12B C 0.5111(2) 0.3596(2) 0.10637(12) 0.0342(5) Uani 1 d . .
C13B C 0.9907(2) 0.3857(2) 0.20272(14) 0.0431(6) Uani 1 d . .
C14B C 1.0859(2) 0.3956(3) 0.1691(2) 0.0606(8) Uani 1 d . .
H14D H 1.1435(8) 0.3767(16) 0.1979(7) 0.091 Uiso 1 calc R .
H14E H 1.1163(12) 0.4646(4) 0.1681(11) 0.091 Uiso 1 calc R .
H14F H 1.0583(4) 0.3518(12) 0.1198(4) 0.091 Uiso 1 calc R .
C15B C 0.9439(3) 0.2754(2) 0.2000(2) 0.0604(8) Uani 1 d . .
H15D H 0.8806(11) 0.2652(4) 0.2188(11) 0.091 Uiso 1 calc R .
H15E H 1.0006(6) 0.2562(5) 0.2295(9) 0.091 Uiso 1 calc R .
H15F H 0.9206(16) 0.2345(3) 0.1501(2) 0.091 Uiso 1 calc R .
C16B C 1.0409(2) 0.4511(2) 0.28060(15) 0.0564(8) Uani 1 d . .
H16D H 0.9851(5) 0.4410(11) 0.3059(3) 0.085 Uiso 1 calc R .
H16E H 1.0668(15) 0.5211(3) 0.28082(15) 0.085 Uiso 1 calc R .
H16F H 1.1029(11) 0.4330(11) 0.3049(4) 0.085 Uiso 1 calc R .
C17B C 0.8321(2) 0.4798(2) -0.01896(14) 0.0490(7) Uani 1 d . .
H17D H 0.8447(15) 0.5506(3) -0.0147(4) 0.074 Uiso 1 calc R .
H17E H 0.7652(6) 0.4401(11) -0.0585(2) 0.074 Uiso 1 calc R .
H17F H 0.8949(10) 0.4628(13) -0.0288(5) 0.074 Uiso 1 calc R .
C18B C 0.6398(2) 0.4916(2) 0.02640(14) 0.0455(7) Uani 1 d . .
H18D H 0.5949(10) 0.5125(13) 0.0553(3) 0.068 Uiso 1 calc R .
H18E H 0.5927(9) 0.4351(4) -0.0149(5) 0.068 Uiso 1 calc R .
H18F H 0.6756(2) 0.5469(9) 0.0092(8) 0.068 Uiso 1 calc R .
C19B C 0.5029(2) 0.6241(2) 0.2505(2) 0.0522(8) Uani 1 d . .
C20B C 0.5742(4) 0.7093(3) 0.2285(2) 0.0862(12) Uani 1 d . .
H20D H 0.5469(14) 0.6986(11) 0.1764(3) 0.129 Uiso 1 calc R .
H20E H 0.6506(5) 0.7105(13) 0.2416(14) 0.129 Uiso 1 calc R .
H20F H 0.5704(19) 0.7728(3) 0.2536(12) 0.129 Uiso 1 calc R .
C21B C 0.3868(3) 0.6297(3) 0.2316(2) 0.112(2) Uani 1 d . .
H21D H 0.3563(12) 0.6134(27) 0.1792(3) 0.169 Uiso 1 calc R .
H21E H 0.3892(5) 0.6971(8) 0.2534(17) 0.169 Uiso 1 calc R .
H21F H 0.3404(8) 0.5821(19) 0.2501(17) 0.169 Uiso 1 calc R .
C22B C 0.5460(3) 0.6424(3) 0.3316(2) 0.0749(10) Uani 1 d . .
H22D H 0.5017(13) 0.5884(10) 0.3462(2) 0.112 Uiso 1 calc R .
H22E H 0.5412(20) 0.7058(9) 0.3560(2) 0.112 Uiso 1 calc R .
H22F H 0.6228(7) 0.6448(19) 0.3448(2) 0.112 Uiso 1 calc R .
C23B C 0.3035(2) 0.2909(2) 0.06402(14) 0.0469(7) Uani 1 d . .
H23D H 0.3008(7) 0.2255(3) 0.0711(7) 0.070 Uiso 1 calc R .
H23E H 0.2978(7) 0.2889(10) 0.0136(2) 0.070 Uiso 1 calc R .
H23F H 0.2422(2) 0.3084(8) 0.0762(7) 0.070 Uiso 1 calc R .
C24B C 0.5118(2) 0.2740(2) 0.04944(14) 0.0442(6) Uani 1 d . .
H24D H 0.5876(3) 0.2749(8) 0.0552(6) 0.066 Uiso 1 calc R .
H24E H 0.4803(14) 0.2805(7) 0.00156(14) 0.066 Uiso 1 calc R .
H24F H 0.4680(12) 0.2111(2) 0.0547(6) 0.066 Uiso 1 calc R .
C25B C 0.6517(2) 0.4250(2) 0.3973(2) 0.0495(7) Uani 1 d . .
H25B H 0.6421(2) 0.4918(2) 0.4052(2) 0.059 Uiso 1 calc R .
C26B C 0.5373(3) 0.3477(3) 0.3709(2) 0.0763(11) Uani 1 d . .
H26B H 0.5054(3) 0.3663(3) 0.4105(2) 0.092 Uiso 1 calc R .
C27B C 0.4645(4) 0.3541(4) 0.3116(3) 0.139(2) Uani 1 d . .
H27D H 0.4747(26) 0.4242(4) 0.3141(13) 0.208 Uiso 1 calc R .
H27E H 0.3891(4) 0.3205(30) 0.3108(14) 0.208 Uiso 1 calc R .
H27F H 0.4777(25) 0.3223(30) 0.2678(3) 0.208 Uiso 1 calc R .
C28B C 0.5320(3) 0.2418(2) 0.3698(2) 0.0802(11) Uani 1 d . .
H28D H 0.5560(21) 0.2375(5) 0.4193(2) 0.120 Uiso 1 calc R .
H28E H 0.5803(17) 0.2226(7) 0.3432(13) 0.120 Uiso 1 calc R .
H28F H 0.4563(5) 0.1970(4) 0.3462(13) 0.120 Uiso 1 calc R .
C29B C 0.7233(3) 0.4218(3) 0.4692(2) 0.0645(9) Uani 1 d . .
H29B H 0.7314(3) 0.3545(3) 0.4622(2) 0.077 Uiso 1 calc R .
C30B C 0.8374(3) 0.4982(3) 0.4937(2) 0.0804(11) Uani 1 d . .
H30D H 0.8777(8) 0.4959(14) 0.5410(7) 0.121 Uiso 1 calc R .
H30E H 0.8317(3) 0.5646(3) 0.4969(13) 0.121 Uiso 1 calc R .
H30F H 0.8767(8) 0.4834(11) 0.4589(8) 0.121 Uiso 1 calc R .
C31B C 0.6680(4) 0.4361(4) 0.5288(2) 0.106(2) Uani 1 d . .
H31D H 0.5962(13) 0.3839(15) 0.5145(8) 0.159 Uiso 1 calc R .
H31E H 0.6581(26) 0.5013(11) 0.5363(13) 0.159 Uiso 1 calc R .
H31F H 0.7145(14) 0.4322(26) 0.5736(5) 0.159 Uiso 1 calc R .
C32B C 0.9180(2) 0.6171(2) 0.3708(2) 0.0493(7) Uani 1 d . .
H32D H 0.9654(7) 0.5856(2) 0.3962(8) 0.074 Uiso 1 calc R .
H32E H 0.9016(3) 0.6639(8) 0.4059(7) 0.074 Uiso 1 calc R .
H32F H 0.9556(8) 0.6529(9) 0.3417(2) 0.074 Uiso 1 calc R .
C33B C 0.6169(3) 0.2061(2) 0.2094(2) 0.0650(9) Uani 1 d . .
H33D H 0.5942(13) 0.1464(6) 0.2258(4) 0.097 Uiso 1 calc R .
H33E H 0.6441(6) 0.1905(12) 0.1680(5) 0.097 Uiso 1 calc R .
H33F H 0.5539(8) 0.2286(7) 0.1952(8) 0.097 Uiso 1 calc R .
C34B C 0.8397(3) 0.2741(3) 0.3529(2) 0.0630(9) Uani 1 d . .
H34D H 0.8556(14) 0.2182(11) 0.3263(3) 0.095 Uiso 1 calc R .
H34E H 0.8094(8) 0.2547(16) 0.3907(7) 0.095 Uiso 1 calc R .
H34F H 0.9077(7) 0.3311(6) 0.3749(9) 0.095 Uiso 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'
O O 0.0106 0.0060 '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'
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
O2A Al1A O1A 106.38(7) . . ?
O2A Al1A O3A 117.84(8) . . ?
O1A Al1A O3A 81.05(7) . . ?
O2A Al1A C32A 107.82(10) . . ?
O1A Al1A C32A 120.67(10) . . ?
O3A Al1A C32A 120.65(10) . . ?
O2A Al1A Al2A 122.61(6) . . ?
O1A Al1A Al2A 40.54(5) . . ?
O3A Al1A Al2A 40.71(5) . . ?
C32A Al1A Al2A 128.99(9) . . ?
O1A Al2A O3A 79.39(7) . . ?
O1A Al2A C34A 108.51(10) . . ?
O3A Al2A C34A 123.74(11) . . ?
O1A Al2A C33A 115.09(11) . . ?
O3A Al2A C33A 107.92(10) . . ?
C34A Al2A C33A 116.69(13) . . ?
O1A Al2A Al1A 39.74(5) . . ?
O3A Al2A Al1A 39.84(5) . . ?
C34A Al2A Al1A 127.51(9) . . ?
C33A Al2A Al1A 115.36(10) . . ?
C1A O1A Al1A 118.25(13) . . ?
C1A O1A Al2A 135.25(13) . . ?
Al1A O1A Al2A 99.71(7) . . ?
C8A O2A Al1A 120.25(14) . . ?
C25A O3A Al1A 128.70(14) . . ?
C25A O3A Al2A 131.32(14) . . ?
Al1A O3A Al2A 99.45(7) . . ?
C2A C1A C6A 123.3(2) . . ?
C2A C1A O1A 119.6(2) . . ?
C6A C1A O1A 117.0(2) . . ?
C3A C2A C1A 115.8(2) . . ?
C3A C2A C13A 119.6(2) . . ?
C1A C2A C13A 124.5(2) . . ?
C4A C3A C2A 123.4(2) . . ?
C4A C3A H3A 118.29(14) . . ?
C2A C3A H3A 118.29(14) . . ?
C3A C4A C5A 119.6(2) . . ?
C3A C4A C17A 118.9(2) . . ?
C5A C4A C17A 121.6(2) . . ?
C4A C5A C6A 119.7(2) . . ?
C4A C5A C18A 119.2(2) . . ?
C6A C5A C18A 121.1(2) . . ?
C1A C6A C5A 118.1(2) . . ?
C1A C6A C7A 124.4(2) . . ?
C5A C6A C7A 117.5(2) . . ?
C8A C7A C12A 119.4(2) . . ?
C8A C7A C6A 119.6(2) . . ?
C12A C7A C6A 120.3(2) . . ?
O2A C8A C7A 118.6(2) . . ?
O2A C8A C9A 120.1(2) . . ?
C7A C8A C9A 121.3(2) . . ?
C10A C9A C8A 116.0(2) . . ?
C10A C9A C19A 122.4(2) . . ?
C8A C9A C19A 121.5(2) . . ?
C11A C10A C9A 123.7(2) . . ?
C11A C10A H10A 118.13(15) . . ?
C9A C10A H10A 118.13(14) . . ?
C10A C11A C12A 119.2(2) . . ?
C10A C11A C23A 119.6(2) . . ?
C12A C11A C23A 121.2(2) . . ?
C11A C12A C7A 119.1(2) . . ?
C11A C12A C24A 119.1(2) . . ?
C7A C12A C24A 121.9(2) . . ?
C16A C13A C15A 105.9(2) . . ?
C16A C13A C14A 111.2(2) . . ?
C15A C13A C14A 107.2(2) . . ?
C16A C13A C2A 112.6(2) . . ?
C15A C13A C2A 111.7(2) . . ?
C14A C13A C2A 108.1(2) . . ?
C13A C14A H14A 109.47(13) . . ?
C13A C14A H14B 109.47(14) . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.47(13) . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.47(13) . . ?
C13A C15A H15B 109.47(14) . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.47(13) . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.47(15) . . ?
C13A C16A H16B 109.47(14) . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.47(13) . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C4A C17A H17A 109.47(14) . . ?
C4A C17A H17B 109.47(15) . . ?
H17A C17A H17B 109.5 . . ?
C4A C17A H17C 109.47(14) . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C5A C18A H18A 109.47(14) . . ?
C5A C18A H18B 109.47(14) . . ?
H18A C18A H18B 109.5 . . ?
C5A C18A H18C 109.47(14) . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A C22A 108.9(3) . . ?
C20A C19A C21A 107.5(3) . . ?
C22A C19A C21A 107.7(3) . . ?
C20A C19A C9A 113.4(2) . . ?
C22A C19A C9A 108.3(2) . . ?
C21A C19A C9A 110.9(3) . . ?
C19A C20A H20A 109.5(2) . . ?
C19A C20A H20B 109.5(2) . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5(2) . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5(2) . . ?
C19A C21A H21B 109.5(2) . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5(2) . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5(2) . . ?
C19A C22A H22B 109.5(2) . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5(2) . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C11A C23A H23A 109.47(14) . . ?
C11A C23A H23B 109.47(14) . . ?
H23A C23A H23B 109.5 . . ?
C11A C23A H23C 109.5(2) . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C12A C24A H24A 109.47(14) . . ?
C12A C24A H24B 109.47(15) . . ?
H24A C24A H24B 109.5 . . ?
C12A C24A H24C 109.47(14) . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O3A C25A C29A 110.7(2) . . ?
O3A C25A C26A 110.9(2) . . ?
C29A C25A C26A 113.4(2) . . ?
O3A C25A H25A 107.17(11) . . ?
C29A C25A H25A 107.17(14) . . ?
C26A C25A H25A 107.17(14) . . ?
C27A C26A C28A 109.5(2) . . ?
C27A C26A C25A 113.7(2) . . ?
C28A C26A C25A 110.2(2) . . ?
C27A C26A H26A 107.8(2) . . ?
C28A C26A H26A 107.8(2) . . ?
C25A C26A H26A 107.75(14) . . ?
C26A C27A H27A 109.47(14) . . ?
C26A C27A H27B 109.5(2) . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.47(14) . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5(2) . . ?
C26A C28A H28B 109.5(2) . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5(2) . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A C25A 112.2(2) . . ?
C30A C29A C31A 111.1(2) . . ?
C25A C29A C31A 113.9(2) . . ?
C30A C29A H29A 106.3(2) . . ?
C25A C29A H29A 106.33(13) . . ?
C31A C29A H29A 106.33(15) . . ?
C29A C30A H30A 109.5(2) . . ?
C29A C30A H30B 109.47(15) . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5(2) . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29A C31A H31A 109.47(15) . . ?
C29A C31A H31B 109.47(15) . . ?
H31A C31A H31B 109.5 . . ?
C29A C31A H31C 109.47(15) . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Al1A C32A H32A 109.47(9) . . ?
Al1A C32A H32B 109.47(8) . . ?
H32A C32A H32B 109.5 . . ?
Al1A C32A H32C 109.47(8) . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Al2A C33A H33A 109.47(9) . . ?
Al2A C33A H33B 109.47(9) . . ?
H33A C33A H33B 109.5 . . ?
Al2A C33A H33C 109.47(10) . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
Al2A C34A H34A 109.47(9) . . ?
Al2A C34A H34B 109.47(9) . . ?
H34A C34A H34B 109.5 . . ?
Al2A C34A H34C 109.47(9) . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O2B Al1B O3B 114.95(8) . . ?
O2B Al1B O1B 108.69(8) . . ?
O3B Al1B O1B 81.83(7) . . ?
O2B Al1B C32B 110.90(11) . . ?
O3B Al1B C32B 121.00(11) . . ?
O1B Al1B C32B 116.02(11) . . ?
O2B Al1B Al2B 122.69(6) . . ?
O3B Al1B Al2B 40.98(5) . . ?
O1B Al1B Al2B 41.07(5) . . ?
C32B Al1B Al2B 125.85(9) . . ?
O3B Al2B O1B 80.37(7) . . ?
O3B Al2B C33B 122.56(13) . . ?
O1B Al2B C33B 108.40(11) . . ?
O3B Al2B C34B 106.69(12) . . ?
O1B Al2B C34B 113.65(12) . . ?
C33B Al2B C34B 118.96(15) . . ?
O3B Al2B Al1B 40.24(5) . . ?
O1B Al2B Al1B 40.34(5) . . ?
C33B Al2B Al1B 127.11(10) . . ?
C34B Al2B Al1B 113.58(11) . . ?
C1B O1B Al1B 117.45(13) . . ?
C1B O1B Al2B 136.51(14) . . ?
Al1B O1B Al2B 98.59(8) . . ?
C8B O2B Al1B 120.12(14) . . ?
C25B O3B Al1B 128.40(15) . . ?
C25B O3B Al2B 132.75(15) . . ?
Al1B O3B Al2B 98.78(8) . . ?
C2B C1B C6B 123.0(2) . . ?
C2B C1B O1B 120.3(2) . . ?
C6B C1B O1B 116.6(2) . . ?
C3B C2B C1B 115.3(2) . . ?
C3B C2B C13B 119.8(2) . . ?
C1B C2B C13B 124.8(2) . . ?
C4B C3B C2B 124.0(2) . . ?
C4B C3B H3B 118.02(14) . . ?
C2B C3B H3B 118.02(14) . . ?
C3B C4B C5B 119.4(2) . . ?
C3B C4B C17B 119.2(2) . . ?
C5B C4B C17B 121.4(2) . . ?
C4B C5B C6B 119.2(2) . . ?
C4B C5B C18B 119.3(2) . . ?
C6B C5B C18B 121.4(2) . . ?
C1B C6B C5B 118.8(2) . . ?
C1B C6B C7B 124.2(2) . . ?
C5B C6B C7B 116.9(2) . . ?
C12B C7B C8B 119.6(2) . . ?
C12B C7B C6B 119.5(2) . . ?
C8B C7B C6B 120.0(2) . . ?
O2B C8B C9B 120.8(2) . . ?
O2B C8B C7B 118.4(2) . . ?
C9B C8B C7B 120.8(2) . . ?
C10B C9B C8B 116.5(2) . . ?
C10B C9B C19B 121.7(2) . . ?
C8B C9B C19B 121.6(2) . . ?
C9B C10B C11B 123.6(2) . . ?
C9B C10B H10B 118.20(14) . . ?
C11B C10B H10B 118.20(14) . . ?
C10B C11B C12B 118.8(2) . . ?
C10B C11B C23B 120.0(2) . . ?
C12B C11B C23B 121.0(2) . . ?
C11B C12B C7B 119.4(2) . . ?
C11B C12B C24B 119.3(2) . . ?
C7B C12B C24B 121.4(2) . . ?
C16B C13B C15B 111.1(2) . . ?
C16B C13B C2B 112.3(2) . . ?
C15B C13B C2B 108.0(2) . . ?
C16B C13B C14B 106.6(2) . . ?
C15B C13B C14B 106.9(2) . . ?
C2B C13B C14B 112.0(2) . . ?
C13B C14B H14D 109.47(15) . . ?
C13B C14B H14E 109.5(2) . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5(2) . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.47(15) . . ?
C13B C15B H15E 109.5(2) . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5(2) . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5(2) . . ?
C13B C16B H16E 109.5(2) . . ?
H16D C16B H16E 109.5 . . ?
C13B C16B H16F 109.47(14) . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C4B C17B H17D 109.47(15) . . ?
C4B C17B H17E 109.47(14) . . ?
H17D C17B H17E 109.5 . . ?
C4B C17B H17F 109.47(15) . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C5B C18B H18D 109.47(14) . . ?
C5B C18B H18E 109.47(14) . . ?
H18D C18B H18E 109.5 . . ?
C5B C18B H18F 109.47(14) . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C22B C19B C21B 108.8(3) . . ?
C22B C19B C20B 108.7(3) . . ?
C21B C19B C20B 106.5(3) . . ?
C22B C19B C9B 113.7(2) . . ?
C21B C19B C9B 111.1(2) . . ?
C20B C19B C9B 107.8(2) . . ?
C19B C20B H20D 109.5(2) . . ?
C19B C20B H20E 109.5(2) . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5(2) . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5(2) . . ?
C19B C21B H21E 109.5(2) . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5(3) . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5(2) . . ?
C19B C22B H22E 109.5(2) . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5(2) . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C11B C23B H23D 109.47(14) . . ?
C11B C23B H23E 109.47(14) . . ?
H23D C23B H23E 109.5 . . ?
C11B C23B H23F 109.47(15) . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C12B C24B H24D 109.47(14) . . ?
C12B C24B H24E 109.47(14) . . ?
H24D C24B H24E 109.5 . . ?
C12B C24B H24F 109.47(14) . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O3B C25B C26B 110.7(3) . . ?
O3B C25B C29B 110.7(2) . . ?
C26B C25B C29B 113.8(3) . . ?
O3B C25B H25B 107.09(12) . . ?
C26B C25B H25B 107.1(2) . . ?
C29B C25B H25B 107.1(2) . . ?
C27B C26B C28B 113.3(4) . . ?
C27B C26B C25B 116.8(3) . . ?
C28B C26B C25B 116.1(3) . . ?
C27B C26B H26B 102.6(3) . . ?
C28B C26B H26B 102.6(2) . . ?
C25B C26B H26B 102.6(2) . . ?
C26B C27B H27D 109.5(2) . . ?
C26B C27B H27E 109.5(3) . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5(3) . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5(2) . . ?
C26B C28B H28E 109.5(2) . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5(2) . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B C31B 109.3(3) . . ?
C30B C29B C25B 112.9(3) . . ?
C31B C29B C25B 111.2(3) . . ?
C30B C29B H29B 107.8(2) . . ?
C31B C29B H29B 107.8(2) . . ?
C25B C29B H29B 107.8(2) . . ?
C29B C30B H30D 109.5(2) . . ?
C29B C30B H30E 109.5(2) . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5(2) . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29B C31B H31D 109.5(2) . . ?
C29B C31B H31E 109.5(2) . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5(2) . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Al1B C32B H32D 109.47(9) . . ?
Al1B C32B H32E 109.47(9) . . ?
H32D C32B H32E 109.5 . . ?
Al1B C32B H32F 109.47(9) . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Al2B C33B H33D 109.47(9) . . ?
Al2B C33B H33E 109.47(11) . . ?
H33D C33B H33E 109.5 . . ?
Al2B C33B H33F 109.47(11) . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Al2B C34B H34D 109.47(10) . . ?
Al2B C34B H34E 109.47(10) . . ?
H34D C34B H34E 109.5 . . ?
Al2B C34B H34F 109.47(11) . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
Al1A O2A 1.731(2) . ?
Al1A O1A 1.835(2) . ?
Al1A O3A 1.838(2) . ?
Al1A C32A 1.929(3) . ?
Al1A Al2A 2.8297(10) . ?
Al2A O1A 1.866(2) . ?
Al2A O3A 1.871(2) . ?
Al2A C34A 1.946(3) . ?
Al2A C33A 1.958(3) . ?
O1A C1A 1.411(3) . ?
O2A C8A 1.363(3) . ?
O3A C25A 1.471(3) . ?
C1A C2A 1.397(3) . ?
C1A C6A 1.405(3) . ?
C2A C3A 1.391(3) . ?
C2A C13A 1.545(3) . ?
C3A C4A 1.388(3) . ?
C3A H3A 0.95 . ?
C4A C5A 1.390(3) . ?
C4A C17A 1.516(3) . ?
C5A C6A 1.414(3) . ?
C5A C18A 1.508(3) . ?
C6A C7A 1.511(3) . ?
C7A C8A 1.406(3) . ?
C7A C12A 1.408(3) . ?
C8A C9A 1.411(3) . ?
C9A C10A 1.386(4) . ?
C9A C19A 1.543(4) . ?
C10A C11A 1.386(4) . ?
C10A H10A 0.95 . ?
C11A C12A 1.398(3) . ?
C11A C23A 1.507(4) . ?
C12A C24A 1.504(3) . ?
C13A C16A 1.530(3) . ?
C13A C15A 1.536(3) . ?
C13A C14A 1.540(3) . ?
C14A H14A 0.98 . ?
C14A H14B 0.98 . ?
C14A H14C 0.98 . ?
C15A H15A 0.98 . ?
C15A H15B 0.98 . ?
C15A H15C 0.98 . ?
C16A H16A 0.98 . ?
C16A H16B 0.98 . ?
C16A H16C 0.98 . ?
C17A H17A 0.98 . ?
C17A H17B 0.98 . ?
C17A H17C 0.98 . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C19A C20A 1.530(4) . ?
C19A C22A 1.534(5) . ?
C19A C21A 1.538(4) . ?
C20A H20A 0.98 . ?
C20A H20B 0.98 . ?
C20A H20C 0.98 . ?
C21A H21A 0.98 . ?
C21A H21B 0.98 . ?
C21A H21C 0.98 . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C24A H24A 0.98 . ?
C24A H24B 0.98 . ?
C24A H24C 0.98 . ?
C25A C29A 1.531(3) . ?
C25A C26A 1.533(3) . ?
C25A H25A 1.00 . ?
C26A C27A 1.525(4) . ?
C26A C28A 1.527(4) . ?
C26A H26A 1.00 . ?
C27A H27A 0.98 . ?
C27A H27B 0.98 . ?
C27A H27C 0.98 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C29A C30A 1.525(4) . ?
C29A C31A 1.536(4) . ?
C29A H29A 1.00 . ?
C30A H30A 0.98 . ?
C30A H30B 0.98 . ?
C30A H30C 0.98 . ?
C31A H31A 0.98 . ?
C31A H31B 0.98 . ?
C31A H31C 0.98 . ?
C32A H32A 0.98 . ?
C32A H32B 0.98 . ?
C32A H32C 0.98 . ?
C33A H33A 0.98 . ?
C33A H33B 0.98 . ?
C33A H33C 0.98 . ?
C34A H34A 0.98 . ?
C34A H34B 0.98 . ?
C34A H34C 0.98 . ?
Al1B O2B 1.730(2) . ?
Al1B O3B 1.836(2) . ?
Al1B O1B 1.839(2) . ?
Al1B C32B 1.927(3) . ?
Al1B Al2B 2.8084(10) . ?
Al2B O3B 1.864(2) . ?
Al2B O1B 1.866(2) . ?
Al2B C33B 1.942(3) . ?
Al2B C34B 1.953(3) . ?
O1B C1B 1.415(3) . ?
O2B C8B 1.362(3) . ?
O3B C25B 1.473(3) . ?
C1B C2B 1.397(3) . ?
C1B C6B 1.403(3) . ?
C2B C3B 1.394(3) . ?
C2B C13B 1.542(3) . ?
C3B C4B 1.383(3) . ?
C3B H3B 0.95 . ?
C4B C5B 1.395(3) . ?
C4B C17B 1.515(3) . ?
C5B C6B 1.407(3) . ?
C5B C18B 1.510(3) . ?
C6B C7B 1.509(3) . ?
C7B C12B 1.408(3) . ?
C7B C8B 1.409(3) . ?
C8B C9B 1.404(3) . ?
C9B C10B 1.390(3) . ?
C9B C19B 1.547(4) . ?
C10B C11B 1.391(4) . ?
C10B H10B 0.95 . ?
C11B C12B 1.392(3) . ?
C11B C23B 1.510(3) . ?
C12B C24B 1.513(3) . ?
C13B C16B 1.532(4) . ?
C13B C15B 1.539(4) . ?
C13B C14B 1.544(4) . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C15B H15D 0.98 . ?
C15B H15E 0.98 . ?
C15B H15F 0.98 . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
C17B H17D 0.98 . ?
C17B H17E 0.98 . ?
C17B H17F 0.98 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19B C22B 1.522(4) . ?
C19B C21B 1.526(4) . ?
C19B C20B 1.542(5) . ?
C20B H20D 0.98 . ?
C20B H20E 0.98 . ?
C20B H20F 0.98 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
C24B H24D 0.98 . ?
C24B H24E 0.98 . ?
C24B H24F 0.98 . ?
C25B C26B 1.520(4) . ?
C25B C29B 1.538(4) . ?
C25B H25B 1.00 . ?
C26B C27B 1.376(5) . ?
C26B C28B 1.517(5) . ?
C26B H26B 1.00 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29B C30B 1.514(5) . ?
C29B C31B 1.537(5) . ?
C29B H29B 1.00 . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33B H33D 0.98 . ?
C33B H33E 0.98 . ?
C33B H33F 0.98 . ?
C34B H34D 0.98 . ?
C34B H34E 0.98 . ?
C34B H34F 0.98 . ?
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
O2A Al1A Al2A O1A -76.54(10) . . . . ?
O1A Al1A Al2A O1A 0.0 . . . . ?
O3A Al1A Al2A O1A -172.66(11) . . . . ?
C32A Al1A Al2A O1A 93.63(14) . . . . ?
O2A Al1A Al2A O3A 96.12(11) . . . . ?
O1A Al1A Al2A O3A 172.66(11) . . . . ?
O3A Al1A Al2A O3A 0.0 . . . . ?
C32A Al1A Al2A O3A -93.71(14) . . . . ?
O2A Al1A Al2A C34A -3.83(15) . . . . ?
O1A Al1A Al2A C34A 72.71(14) . . . . ?
O3A Al1A Al2A C34A -99.95(14) . . . . ?
C32A Al1A Al2A C34A 166.3(2) . . . . ?
O2A Al1A Al2A C33A -175.97(12) . . . . ?
O1A Al1A Al2A C33A -99.43(12) . . . . ?
O3A Al1A Al2A C33A 87.91(12) . . . . ?
C32A Al1A Al2A C33A -5.8(2) . . . . ?
O2A Al1A O1A C1A -34.1(2) . . . . ?
O3A Al1A O1A C1A -150.7(2) . . . . ?
C32A Al1A O1A C1A 88.9(2) . . . . ?
Al2A Al1A O1A C1A -155.5(2) . . . . ?
O2A Al1A O1A Al2A 121.36(8) . . . . ?
O3A Al1A O1A Al2A 4.84(7) . . . . ?
C32A Al1A O1A Al2A -115.60(11) . . . . ?
Al2A Al1A O1A Al2A 0.0 . . . . ?
O3A Al2A O1A C1A 144.0(2) . . . . ?
C34A Al2A O1A C1A 21.7(2) . . . . ?
C33A Al2A O1A C1A -111.1(2) . . . . ?
Al1A Al2A O1A C1A 148.7(2) . . . . ?
O3A Al2A O1A Al1A -4.78(7) . . . . ?
C34A Al2A O1A Al1A -127.00(11) . . . . ?
C33A Al2A O1A Al1A 100.18(11) . . . . ?
Al1A Al2A O1A Al1A 0.0 . . . . ?
O1A Al1A O2A C8A -50.4(2) . . . . ?
O3A Al1A O2A C8A 38.0(2) . . . . ?
C32A Al1A O2A C8A 178.8(2) . . . . ?
Al2A Al1A O2A C8A -9.2(2) . . . . ?
O2A Al1A O3A C25A 79.0(2) . . . . ?
O1A Al1A O3A C25A -177.1(2) . . . . ?
C32A Al1A O3A C25A -56.7(2) . . . . ?
Al2A Al1A O3A C25A -172.3(2) . . . . ?
O2A Al1A O3A Al2A -108.69(9) . . . . ?
O1A Al1A O3A Al2A -4.82(7) . . . . ?
C32A Al1A O3A Al2A 115.64(12) . . . . ?
Al2A Al1A O3A Al2A 0.0 . . . . ?
O1A Al2A O3A C25A 176.8(2) . . . . ?
C34A Al2A O3A C25A -78.0(2) . . . . ?
C33A Al2A O3A C25A 63.6(2) . . . . ?
Al1A Al2A O3A C25A 172.0(2) . . . . ?
O1A Al2A O3A Al1A 4.77(7) . . . . ?
C34A Al2A O3A Al1A 110.03(12) . . . . ?
C33A Al2A O3A Al1A -108.36(12) . . . . ?
Al1A Al2A O3A Al1A 0.0 . . . . ?
Al1A O1A C1A C2A -116.9(2) . . . . ?
Al2A O1A C1A C2A 98.6(2) . . . . ?
Al1A O1A C1A C6A 59.9(2) . . . . ?
Al2A O1A C1A C6A -84.6(2) . . . . ?
C6A C1A C2A C3A -0.7(3) . . . . ?
O1A C1A C2A C3A 175.9(2) . . . . ?
C6A C1A C2A C13A 176.3(2) . . . . ?
O1A C1A C2A C13A -7.1(3) . . . . ?
C1A C2A C3A C4A -2.2(3) . . . . ?
C13A C2A C3A C4A -179.4(2) . . . . ?
C2A C3A C4A C5A 1.8(4) . . . . ?
C2A C3A C4A C17A -177.6(2) . . . . ?
C3A C4A C5A C6A 1.7(3) . . . . ?
C17A C4A C5A C6A -179.0(2) . . . . ?
C3A C4A C5A C18A -176.6(2) . . . . ?
C17A C4A C5A C18A 2.8(4) . . . . ?
C2A C1A C6A C5A 4.0(3) . . . . ?
O1A C1A C6A C5A -172.7(2) . . . . ?
C2A C1A C6A C7A -177.2(2) . . . . ?
O1A C1A C6A C7A 6.1(3) . . . . ?
C4A C5A C6A C1A -4.4(3) . . . . ?
C18A C5A C6A C1A 173.8(2) . . . . ?
C4A C5A C6A C7A 176.7(2) . . . . ?
C18A C5A C6A C7A -5.1(3) . . . . ?
C1A C6A C7A C8A -71.0(3) . . . . ?
C5A C6A C7A C8A 107.9(2) . . . . ?
C1A C6A C7A C12A 118.5(3) . . . . ?
C5A C6A C7A C12A -62.6(3) . . . . ?
Al1A O2A C8A C7A 59.0(3) . . . . ?
Al1A O2A C8A C9A -122.1(2) . . . . ?
C12A C7A C8A O2A -169.5(2) . . . . ?
C6A C7A C8A O2A 19.9(3) . . . . ?
C12A C7A C8A C9A 11.6(3) . . . . ?
C6A C7A C8A C9A -159.0(2) . . . . ?
O2A C8A C9A C10A 170.2(2) . . . . ?
C7A C8A C9A C10A -10.9(3) . . . . ?
O2A C8A C9A C19A -13.3(3) . . . . ?
C7A C8A C9A C19A 165.6(2) . . . . ?
C8A C9A C10A C11A 2.1(4) . . . . ?
C19A C9A C10A C11A -174.4(2) . . . . ?
C9A C10A C11A C12A 6.1(4) . . . . ?
C9A C10A C11A C23A -176.8(2) . . . . ?
C10A C11A C12A C7A -5.5(3) . . . . ?
C23A C11A C12A C7A 177.5(2) . . . . ?
C10A C11A C12A C24A 173.5(2) . . . . ?
C23A C11A C12A C24A -3.5(4) . . . . ?
C8A C7A C12A C11A -3.0(3) . . . . ?
C6A C7A C12A C11A 167.5(2) . . . . ?
C8A C7A C12A C24A 178.0(2) . . . . ?
C6A C7A C12A C24A -11.5(3) . . . . ?
C3A C2A C13A C16A -131.2(2) . . . . ?
C1A C2A C13A C16A 51.9(3) . . . . ?
C3A C2A C13A C15A -12.3(3) . . . . ?
C1A C2A C13A C15A 170.8(2) . . . . ?
C3A C2A C13A C14A 105.5(2) . . . . ?
C1A C2A C13A C14A -71.4(3) . . . . ?
C10A C9A C19A C20A -120.2(3) . . . . ?
C8A C9A C19A C20A 63.4(4) . . . . ?
C10A C9A C19A C22A 118.7(3) . . . . ?
C8A C9A C19A C22A -57.6(3) . . . . ?
C10A C9A C19A C21A 0.8(4) . . . . ?
C8A C9A C19A C21A -175.5(3) . . . . ?
Al1A O3A C25A C29A -134.6(2) . . . . ?
Al2A O3A C25A C29A 55.5(3) . . . . ?
Al1A O3A C25A C26A 98.6(2) . . . . ?
Al2A O3A C25A C26A -71.3(2) . . . . ?
O3A C25A C26A C27A -52.8(3) . . . . ?
C29A C25A C26A C27A -178.1(2) . . . . ?
O3A C25A C26A C28A -176.1(2) . . . . ?
C29A C25A C26A C28A 58.6(3) . . . . ?
O3A C25A C29A C30A 54.4(3) . . . . ?
C26A C25A C29A C30A 179.7(2) . . . . ?
O3A C25A C29A C31A -73.0(3) . . . . ?
C26A C25A C29A C31A 52.4(3) . . . . ?
O2B Al1B Al2B O3B -91.46(11) . . . . ?
O3B Al1B Al2B O3B 0.0 . . . . ?
O1B Al1B Al2B O3B -172.43(12) . . . . ?
C32B Al1B Al2B O3B 97.88(14) . . . . ?
O2B Al1B Al2B O1B 80.97(11) . . . . ?
O3B Al1B Al2B O1B 172.43(11) . . . . ?
O1B Al1B Al2B O1B 0.0 . . . . ?
C32B Al1B Al2B O1B -89.69(14) . . . . ?
O2B Al1B Al2B C33B 7.2(2) . . . . ?
O3B Al1B Al2B C33B 98.7(2) . . . . ?
O1B Al1B Al2B C33B -73.8(2) . . . . ?
C32B Al1B Al2B C33B -163.5(2) . . . . ?
O2B Al1B Al2B C34B -179.70(12) . . . . ?
O3B Al1B Al2B C34B -88.24(13) . . . . ?
O1B Al1B Al2B C34B 99.33(13) . . . . ?
C32B Al1B Al2B C34B 9.6(2) . . . . ?
O2B Al1B O1B C1B 36.2(2) . . . . ?
O3B Al1B O1B C1B 149.9(2) . . . . ?
C32B Al1B O1B C1B -89.6(2) . . . . ?
Al2B Al1B O1B C1B 154.9(2) . . . . ?
O2B Al1B O1B Al2B -118.67(8) . . . . ?
O3B Al1B O1B Al2B -5.01(8) . . . . ?
C32B Al1B O1B Al2B 115.58(12) . . . . ?
Al2B Al1B O1B Al2B 0.0 . . . . ?
O3B Al2B O1B C1B -141.8(2) . . . . ?
C33B Al2B O1B C1B -20.6(2) . . . . ?
C34B Al2B O1B C1B 114.1(2) . . . . ?
Al1B Al2B O1B C1B -146.8(2) . . . . ?
O3B Al2B O1B Al1B 4.95(8) . . . . ?
C33B Al2B O1B Al1B 126.20(13) . . . . ?
C34B Al2B O1B Al1B -99.16(13) . . . . ?
Al1B Al2B O1B Al1B 0.0 . . . . ?
O3B Al1B O2B C8B -43.1(2) . . . . ?
O1B Al1B O2B C8B 46.4(2) . . . . ?
C32B Al1B O2B C8B 175.1(2) . . . . ?
Al2B Al1B O2B C8B 3.2(2) . . . . ?
O2B Al1B O3B C25B -70.7(2) . . . . ?
O1B Al1B O3B C25B -177.6(2) . . . . ?
C32B Al1B O3B C25B 66.9(2) . . . . ?
Al2B Al1B O3B C25B 177.4(2) . . . . ?
O2B Al1B O3B Al2B 111.89(9) . . . . ?
O1B Al1B O3B Al2B 5.01(8) . . . . ?
C32B Al1B O3B Al2B -110.50(12) . . . . ?
Al2B Al1B O3B Al2B 0.0 . . . . ?
O1B Al2B O3B C25B 177.8(2) . . . . ?
C33B Al2B O3B C25B 72.0(2) . . . . ?
C34B Al2B O3B C25B -70.3(2) . . . . ?
Al1B Al2B O3B C25B -177.2(2) . . . . ?
O1B Al2B O3B Al1B -4.96(8) . . . . ?
C33B Al2B O3B Al1B -110.71(13) . . . . ?
C34B Al2B O3B Al1B 106.99(12) . . . . ?
Al1B Al2B O3B Al1B 0.0 . . . . ?
Al1B O1B C1B C2B 119.1(2) . . . . ?
Al2B O1B C1B C2B -98.5(3) . . . . ?
Al1B O1B C1B C6B -57.2(2) . . . . ?
Al2B O1B C1B C6B 85.2(2) . . . . ?
C6B C1B C2B C3B 2.0(3) . . . . ?
O1B C1B C2B C3B -174.1(2) . . . . ?
C6B C1B C2B C13B -174.4(2) . . . . ?
O1B C1B C2B C13B 9.5(3) . . . . ?
C1B C2B C3B C4B 2.2(4) . . . . ?
C13B C2B C3B C4B 178.8(2) . . . . ?
C2B C3B C4B C5B -2.9(4) . . . . ?
C2B C3B C4B C17B 178.2(2) . . . . ?
C3B C4B C5B C6B -0.7(3) . . . . ?
C17B C4B C5B C6B 178.2(2) . . . . ?
C3B C4B C5B C18B 178.0(2) . . . . ?
C17B C4B C5B C18B -3.1(4) . . . . ?
C2B C1B C6B C5B -5.4(3) . . . . ?
O1B C1B C6B C5B 170.8(2) . . . . ?
C2B C1B C6B C7B 173.1(2) . . . . ?
O1B C1B C6B C7B -10.6(3) . . . . ?
C4B C5B C6B C1B 4.7(3) . . . . ?
C18B C5B C6B C1B -174.0(2) . . . . ?
C4B C5B C6B C7B -174.0(2) . . . . ?
C18B C5B C6B C7B 7.3(3) . . . . ?
C1B C6B C7B C12B -115.4(3) . . . . ?
C5B C6B C7B C12B 63.2(3) . . . . ?
C1B C6B C7B C8B 75.2(3) . . . . ?
C5B C6B C7B C8B -106.2(3) . . . . ?
Al1B O2B C8B C9B 126.6(2) . . . . ?
Al1B O2B C8B C7B -55.9(3) . . . . ?
C12B C7B C8B O2B 169.9(2) . . . . ?
C6B C7B C8B O2B -20.8(3) . . . . ?
C12B C7B C8B C9B -12.6(3) . . . . ?
C6B C7B C8B C9B 156.8(2) . . . . ?
O2B C8B C9B C10B -170.5(2) . . . . ?
C7B C8B C9B C10B 12.0(3) . . . . ?
O2B C8B C9B C19B 15.4(4) . . . . ?
C7B C8B C9B C19B -162.0(2) . . . . ?
C8B C9B C10B C11B -2.9(4) . . . . ?
C19B C9B C10B C11B 171.2(2) . . . . ?
C9B C10B C11B C12B -5.8(4) . . . . ?
C9B C10B C11B C23B 178.6(2) . . . . ?
C10B C11B C12B C7B 5.3(4) . . . . ?
C23B C11B C12B C7B -179.1(2) . . . . ?
C10B C11B C12B C24B -173.6(2) . . . . ?
C23B C11B C12B C24B 2.0(4) . . . . ?
C8B C7B C12B C11B 3.6(3) . . . . ?
C6B C7B C12B C11B -165.8(2) . . . . ?
C8B C7B C12B C24B -177.5(2) . . . . ?
C6B C7B C12B C24B 13.0(3) . . . . ?
C3B C2B C13B C16B 127.8(3) . . . . ?
C1B C2B C13B C16B -56.0(3) . . . . ?
C3B C2B C13B C15B -109.3(3) . . . . ?
C1B C2B C13B C15B 66.9(3) . . . . ?
C3B C2B C13B C14B 8.0(3) . . . . ?
C1B C2B C13B C14B -175.8(2) . . . . ?
C10B C9B C19B C22B 120.3(3) . . . . ?
C8B C9B C19B C22B -65.9(4) . . . . ?
C10B C9B C19B C21B -2.8(4) . . . . ?
C8B C9B C19B C21B 170.9(3) . . . . ?
C10B C9B C19B C20B -119.1(3) . . . . ?
C8B C9B C19B C20B 54.6(3) . . . . ?
Al1B O3B C25B C26B 132.2(2) . . . . ?
Al2B O3B C25B C26B -51.3(3) . . . . ?
Al1B O3B C25B C29B -100.6(2) . . . . ?
Al2B O3B C25B C29B 75.9(3) . . . . ?
O3B C25B C26B C27B -62.2(5) . . . . ?
C29B C25B C26B C27B 172.3(4) . . . . ?
O3B C25B C26B C28B 75.6(4) . . . . ?
C29B C25B C26B C28B -49.8(4) . . . . ?
O3B C25B C29B C30B 53.5(3) . . . . ?
C26B C25B C29B C30B 179.0(3) . . . . ?
O3B C25B C29B C31B 176.8(3) . . . . ?
C26B C25B C29B C31B -57.8(4) . . . . ?
