#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319308.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_4319308
loop_
_publ_author_name
'Vernon C. Gibson'
'Sergio Mastroianni'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Formation and Unexpected Catalytic Reactivity of Organoaluminum
 Boryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              826
_journal_page_last               827
_journal_paper_doi               10.1021/ic000895g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C40 H56 Al2 B2 O2)(C6 H14)'
_chemical_formula_sum            'C46 H70 Al2 B2 O2'
_chemical_formula_weight         730.6
_chemical_name_common            '[{(mes)2BOAlMe2}2].(hexane)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-06-09T12:12:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6105(2)
_cell_length_b                   32.4635(6)
_cell_length_c                   17.2057(3)
_cell_measurement_reflns_used    46568
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     9277.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38237
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9628
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.06
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+5.0513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                6051
_reflns_number_total             8152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000895g_1.cif
_cod_data_source_block           jun1100
_cod_original_sg_symbol_Hall     '-P 2bc 2ac'
_cod_database_code               4319308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.28136(4) 0.45976(2) 0.05645(4) 0.03423(19) Uani 1 1 d . . .
Al2 Al 0.30568(5) 0.46011(2) 0.22134(4) 0.0427(2) Uani 1 1 d . . .
O1 O 0.30092(9) 0.42240(5) 0.13828(9) 0.0337(4) Uani 1 1 d . . .
O2 O 0.28119(9) 0.49654(5) 0.14022(9) 0.0329(4) Uani 1 1 d . . .
C1 C 0.34683(13) 0.36100(7) 0.05950(14) 0.0347(5) Uani 1 1 d . . .
C2 C 0.42578(14) 0.37038(7) 0.03472(15) 0.0420(6) Uani 1 1 d . . .
C3 C 0.45482(17) 0.35423(8) -0.03482(17) 0.0523(7) Uani 1 1 d . . .
H3 H 0.5086 0.3603 -0.0498 0.063 Uiso 1 1 calc R . .
C4 C 0.40868(19) 0.32974(8) -0.08289(17) 0.0554(7) Uani 1 1 d . . .
C5 C 0.33136(18) 0.32045(8) -0.05820(16) 0.0510(7) Uani 1 1 d . . .
H5 H 0.2986 0.3034 -0.0901 0.061 Uiso 1 1 calc R . .
C6 C 0.29977(15) 0.33503(7) 0.01142(15) 0.0402(6) Uani 1 1 d . . .
C7 C 0.48217(14) 0.39621(9) 0.08301(18) 0.0512(7) Uani 1 1 d . . .
H7A H 0.5029 0.419 0.0515 0.077 Uiso 1 1 calc R . .
H7B H 0.5271 0.3792 0.101 0.077 Uiso 1 1 calc R . .
H7C H 0.4531 0.4073 0.128 0.077 Uiso 1 1 calc R . .
C8 C 0.4410(3) 0.31328(11) -0.1589(2) 0.0844(11) Uani 1 1 d . . .
H8A H 0.4501 0.2835 -0.1544 0.127 Uiso 1 1 calc R . .
H8B H 0.4919 0.327 -0.1713 0.127 Uiso 1 1 calc R . .
H8C H 0.402 0.3186 -0.2004 0.127 Uiso 1 1 calc R . .
C9 C 0.21501(15) 0.32355(9) 0.03343(18) 0.0541(7) Uani 1 1 d . . .
H9A H 0.1951 0.3023 -0.0021 0.081 Uiso 1 1 calc R . .
H9B H 0.1804 0.3479 0.03 0.081 Uiso 1 1 calc R . .
H9C H 0.2143 0.3129 0.0868 0.081 Uiso 1 1 calc R . .
C10 C 0.28286(13) 0.35456(7) 0.21004(14) 0.0336(5) Uani 1 1 d . . .
C11 C 0.33650(13) 0.32907(7) 0.25227(14) 0.0361(5) Uani 1 1 d . . .
C12 C 0.30958(15) 0.30682(8) 0.31547(15) 0.0441(6) Uani 1 1 d . . .
H12 H 0.3469 0.2903 0.3433 0.053 Uiso 1 1 calc R . .
C13 C 0.22997(16) 0.30774(8) 0.33982(15) 0.0450(6) Uani 1 1 d . . .
C14 C 0.17748(15) 0.33235(8) 0.29842(15) 0.0436(6) Uani 1 1 d . . .
H14 H 0.1226 0.3333 0.3138 0.052 Uiso 1 1 calc R . .
C15 C 0.20190(13) 0.35565(7) 0.23527(15) 0.0376(6) Uani 1 1 d . . .
C16 C 0.42454(14) 0.32626(9) 0.22956(16) 0.0482(7) Uani 1 1 d . . .
H16A H 0.4511 0.3052 0.2613 0.072 Uiso 1 1 calc R . .
H16B H 0.4506 0.3529 0.2382 0.072 Uiso 1 1 calc R . .
H16C H 0.4288 0.3188 0.1745 0.072 Uiso 1 1 calc R . .
C17 C 0.2000(2) 0.28250(10) 0.40776(19) 0.0672(9) Uani 1 1 d . . .
H17A H 0.1684 0.2591 0.3884 0.101 Uiso 1 1 calc R . .
H17B H 0.1661 0.2997 0.4412 0.101 Uiso 1 1 calc R . .
H17C H 0.246 0.2722 0.4377 0.101 Uiso 1 1 calc R . .
C18 C 0.13675(14) 0.37928(9) 0.19260(17) 0.0531(7) Uani 1 1 d . . .
H18A H 0.1055 0.3955 0.2299 0.08 Uiso 1 1 calc R . .
H18B H 0.1011 0.3598 0.1659 0.08 Uiso 1 1 calc R . .
H18C H 0.1616 0.3977 0.1544 0.08 Uiso 1 1 calc R . .
C19 C 0.31420(13) 0.56539(7) 0.20380(13) 0.0316(5) Uani 1 1 d . . .
C20 C 0.27180(14) 0.58857(7) 0.26064(14) 0.0369(5) Uani 1 1 d . . .
C21 C 0.31407(16) 0.61329(8) 0.31222(15) 0.0444(6) Uani 1 1 d . . .
H21 H 0.2849 0.6284 0.3503 0.053 Uiso 1 1 calc R . .
C22 C 0.39731(16) 0.61679(8) 0.31032(15) 0.0454(6) Uani 1 1 d . . .
C23 C 0.43830(14) 0.59392(8) 0.25514(15) 0.0425(6) Uani 1 1 d . . .
H23 H 0.4953 0.5958 0.253 0.051 Uiso 1 1 calc R . .
C24 C 0.39885(13) 0.56827(7) 0.20270(14) 0.0352(5) Uani 1 1 d . . .
C25 C 0.18168(15) 0.58651(9) 0.26703(17) 0.0521(7) Uani 1 1 d . . .
H25A H 0.1574 0.596 0.2183 0.078 Uiso 1 1 calc R . .
H25B H 0.1637 0.6042 0.3098 0.078 Uiso 1 1 calc R . .
H25C H 0.1652 0.558 0.2771 0.078 Uiso 1 1 calc R . .
C26 C 0.4414(2) 0.64495(10) 0.36558(18) 0.0678(9) Uani 1 1 d . . .
H26A H 0.4992 0.6439 0.3546 0.102 Uiso 1 1 calc R . .
H26B H 0.4316 0.636 0.4192 0.102 Uiso 1 1 calc R . .
H26C H 0.422 0.6732 0.3588 0.102 Uiso 1 1 calc R . .
C27 C 0.45036(14) 0.54623(8) 0.14321(16) 0.0451(6) Uani 1 1 d . . .
H27A H 0.4941 0.5316 0.1697 0.068 Uiso 1 1 calc R . .
H27B H 0.4731 0.5664 0.1069 0.068 Uiso 1 1 calc R . .
H27C H 0.4172 0.5264 0.1145 0.068 Uiso 1 1 calc R . .
C28 C 0.20484(12) 0.55741(7) 0.08256(13) 0.0310(5) Uani 1 1 d . . .
C29 C 0.22900(13) 0.58774(7) 0.02862(14) 0.0350(5) Uani 1 1 d . . .
C30 C 0.17282(14) 0.60524(8) -0.02162(15) 0.0404(6) Uani 1 1 d . . .
H30 H 0.1902 0.6252 -0.0583 0.048 Uiso 1 1 calc R . .
C31 C 0.09246(14) 0.59428(8) -0.01953(14) 0.0416(6) Uani 1 1 d . . .
C32 C 0.06867(14) 0.56447(8) 0.03298(15) 0.0431(6) Uani 1 1 d . . .
H32 H 0.0137 0.5565 0.0345 0.052 Uiso 1 1 calc R . .
C33 C 0.12265(13) 0.54577(7) 0.08358(14) 0.0366(5) Uani 1 1 d . . .
C34 C 0.31561(14) 0.60126(8) 0.02200(17) 0.0493(7) Uani 1 1 d . . .
H34A H 0.3211 0.6208 -0.0211 0.074 Uiso 1 1 calc R . .
H34B H 0.3498 0.5772 0.0124 0.074 Uiso 1 1 calc R . .
H34C H 0.3322 0.6146 0.0705 0.074 Uiso 1 1 calc R . .
C35 C 0.03186(17) 0.61448(10) -0.07299(17) 0.0581(8) Uani 1 1 d . . .
H35A H 0.0599 0.6331 -0.1088 0.087 Uiso 1 1 calc R . .
H35B H -0.007 0.6302 -0.042 0.087 Uiso 1 1 calc R . .
H35C H 0.0035 0.5932 -0.1028 0.087 Uiso 1 1 calc R . .
C36 C 0.08908(14) 0.51439(8) 0.14023(16) 0.0476(7) Uani 1 1 d . . .
H36A H 0.0548 0.4948 0.1122 0.071 Uiso 1 1 calc R . .
H36B H 0.0572 0.5285 0.18 0.071 Uiso 1 1 calc R . .
H36C H 0.1336 0.4995 0.165 0.071 Uiso 1 1 calc R . .
C37 C 0.37020(16) 0.47321(8) -0.01224(15) 0.0479(6) Uani 1 1 d . . .
H37A H 0.4198 0.4758 0.0182 0.072 Uiso 1 1 calc R . .
H37B H 0.359 0.4993 -0.0387 0.072 Uiso 1 1 calc R . .
H37C H 0.3767 0.4513 -0.0509 0.072 Uiso 1 1 calc R . .
C38 C 0.17932(16) 0.44720(9) 0.00684(16) 0.0504(7) Uani 1 1 d . . .
H38A H 0.1612 0.4711 -0.0232 0.076 Uiso 1 1 calc R . .
H38B H 0.1391 0.4406 0.0466 0.076 Uiso 1 1 calc R . .
H38C H 0.1861 0.4236 -0.028 0.076 Uiso 1 1 calc R . .
C39 C 0.4152(2) 0.46018(10) 0.2611(2) 0.0759(11) Uani 1 1 d . . .
H39A H 0.4225 0.4837 0.2962 0.114 Uiso 1 1 calc R . .
H39B H 0.4531 0.4624 0.2177 0.114 Uiso 1 1 calc R . .
H39C H 0.4252 0.4345 0.2895 0.114 Uiso 1 1 calc R . .
C40 C 0.2206(2) 0.46046(10) 0.29876(18) 0.0732(10) Uani 1 1 d . . .
H40A H 0.1682 0.4591 0.2728 0.11 Uiso 1 1 calc R . .
H40B H 0.2239 0.4859 0.3294 0.11 Uiso 1 1 calc R . .
H40C H 0.2268 0.4366 0.3332 0.11 Uiso 1 1 calc R . .
C41 C 0.5095(4) 0.23323(18) -0.0126(4) 0.147(2) Uani 1 1 d . . .
H41A H 0.4769 0.236 -0.0597 0.221 Uiso 1 1 calc R . .
H41B H 0.529 0.2048 -0.0081 0.221 Uiso 1 1 calc R . .
H41C H 0.5555 0.2521 -0.0153 0.221 Uiso 1 1 calc R . .
C42 C 0.4613(4) 0.24314(14) 0.0542(3) 0.1114(16) Uani 1 1 d . . .
H42A H 0.4945 0.2407 0.1017 0.134 Uiso 1 1 calc R . .
H42B H 0.4427 0.272 0.0501 0.134 Uiso 1 1 calc R . .
C43 C 0.3932(3) 0.21660(14) 0.0605(3) 0.1145(18) Uani 1 1 d . . .
H43A H 0.4121 0.188 0.068 0.137 Uiso 1 1 calc R . .
H43B H 0.3624 0.2175 0.0113 0.137 Uiso 1 1 calc R . .
C44 C 0.3383(4) 0.22790(14) 0.1263(3) 0.1158(18) Uani 1 1 d . . .
H44A H 0.3187 0.2563 0.1173 0.139 Uiso 1 1 calc R . .
H44B H 0.3704 0.2283 0.1747 0.139 Uiso 1 1 calc R . .
C45 C 0.2656(4) 0.20024(19) 0.1392(4) 0.143(2) Uani 1 1 d . . .
H45A H 0.2857 0.1726 0.1541 0.172 Uiso 1 1 calc R . .
H45B H 0.2376 0.1972 0.0888 0.172 Uiso 1 1 calc R . .
C46 C 0.2000(6) 0.2140(2) 0.2026(4) 0.196(4) Uani 1 1 d . . .
H46A H 0.186 0.243 0.1947 0.294 Uiso 1 1 calc R . .
H46B H 0.2223 0.2103 0.2549 0.294 Uiso 1 1 calc R . .
H46C H 0.1516 0.197 0.197 0.294 Uiso 1 1 calc R . .
B1 B 0.31068(14) 0.38010(8) 0.13661(16) 0.0332(6) Uani 1 1 d . . .
B2 B 0.26713(14) 0.53857(8) 0.14196(15) 0.0303(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
B B 0.0013 0.0007 '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'
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
O2 Al1 O1 80.54(7) . . ?
O2 Al1 C37 109.07(10) . . ?
O1 Al1 C37 117.93(10) . . ?
O2 Al1 C38 118.11(10) . . ?
O1 Al1 C38 110.09(10) . . ?
C37 Al1 C38 116.33(12) . . ?
O2 Al1 Al2 40.12(5) . . ?
O1 Al1 Al2 40.48(5) . . ?
C37 Al1 Al2 119.67(9) . . ?
C38 Al1 Al2 124.00(9) . . ?
O2 Al2 O1 80.56(7) . . ?
O2 Al2 C40 110.44(12) . . ?
O1 Al2 C40 119.59(12) . . ?
O2 Al2 C39 117.68(12) . . ?
O1 Al2 C39 107.88(12) . . ?
C40 Al2 C39 116.08(17) . . ?
O2 Al2 Al1 40.06(5) . . ?
O1 Al2 Al1 40.56(5) . . ?
C40 Al2 Al1 125.21(12) . . ?
C39 Al2 Al1 118.71(12) . . ?
B1 O1 Al2 131.01(15) . . ?
B1 O1 Al1 130.02(15) . . ?
Al2 O1 Al1 98.96(7) . . ?
B2 O2 Al1 130.21(15) . . ?
B2 O2 Al2 129.97(15) . . ?
Al1 O2 Al2 99.82(7) . . ?
C2 C1 C6 117.7(2) . . ?
C2 C1 B1 121.4(2) . . ?
C6 C1 B1 120.9(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 117.9(2) . . ?
C1 C2 C7 122.1(2) . . ?
C4 C3 C2 122.7(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C8 121.7(3) . . ?
C5 C4 C8 121.2(3) . . ?
C4 C5 C6 122.7(3) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C9 119.0(2) . . ?
C1 C6 C9 121.1(2) . . ?
C15 C10 C11 117.1(2) . . ?
C15 C10 B1 120.7(2) . . ?
C11 C10 B1 122.2(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 C16 118.9(2) . . ?
C10 C11 C16 120.6(2) . . ?
C11 C12 C13 122.4(2) . . ?
C14 C13 C12 117.3(2) . . ?
C14 C13 C17 120.3(2) . . ?
C12 C13 C17 122.4(2) . . ?
C13 C14 C15 122.4(2) . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 C18 116.6(2) . . ?
C10 C15 C18 122.9(2) . . ?
C24 C19 C20 118.0(2) . . ?
C24 C19 B2 121.4(2) . . ?
C20 C19 B2 120.63(19) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 C25 118.9(2) . . ?
C19 C20 C25 121.4(2) . . ?
C20 C21 C22 122.4(2) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C26 121.2(2) . . ?
C21 C22 C26 121.2(3) . . ?
C22 C23 C24 122.3(2) . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 C27 117.1(2) . . ?
C19 C24 C27 122.8(2) . . ?
C29 C28 C33 117.9(2) . . ?
C29 C28 B2 120.65(19) . . ?
C33 C28 B2 121.4(2) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 C34 118.3(2) . . ?
C28 C29 C34 121.6(2) . . ?
C31 C30 C29 121.7(2) . . ?
C32 C31 C30 118.3(2) . . ?
C32 C31 C35 120.7(2) . . ?
C30 C31 C35 121.0(2) . . ?
C31 C32 C33 122.1(2) . . ?
C32 C33 C28 119.9(2) . . ?
C32 C33 C36 117.3(2) . . ?
C28 C33 C36 122.8(2) . . ?
C43 C42 C41 111.6(5) . . ?
C42 C43 C44 113.1(5) . . ?
C43 C44 C45 116.7(5) . . ?
C44 C45 C46 118.3(5) . . ?
O1 B1 C10 118.0(2) . . ?
O1 B1 C1 116.8(2) . . ?
C10 B1 C1 125.1(2) . . ?
O2 B2 C28 118.6(2) . . ?
O2 B2 C19 118.3(2) . . ?
C28 B2 C19 123.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8717(16) . ?
Al1 O1 1.8865(16) . ?
Al1 C37 1.940(3) . ?
Al1 C38 1.941(3) . ?
Al1 Al2 2.8658(10) . ?
Al2 O2 1.8742(16) . ?
Al2 O1 1.8835(17) . ?
Al2 C40 1.942(3) . ?
Al2 C39 1.944(3) . ?
O1 B1 1.383(3) . ?
O2 B2 1.385(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.416(3) . ?
C1 B1 1.583(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.507(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.386(4) . ?
C4 C8 1.512(4) . ?
C5 C6 1.391(4) . ?
C6 C9 1.505(3) . ?
C10 C15 1.414(3) . ?
C10 C11 1.416(3) . ?
C10 B1 1.580(4) . ?
C11 C12 1.380(3) . ?
C11 C16 1.516(3) . ?
C12 C13 1.387(4) . ?
C13 C14 1.381(4) . ?
C13 C17 1.512(4) . ?
C14 C15 1.385(3) . ?
C15 C18 1.516(3) . ?
C19 C24 1.409(3) . ?
C19 C20 1.421(3) . ?
C19 B2 1.582(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.502(3) . ?
C21 C22 1.388(4) . ?
C22 C23 1.384(4) . ?
C22 C26 1.508(4) . ?
C23 C24 1.392(3) . ?
C24 C27 1.514(3) . ?
C28 C29 1.411(3) . ?
C28 C33 1.417(3) . ?
C28 B2 1.578(3) . ?
C29 C30 1.393(3) . ?
C29 C34 1.508(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.382(4) . ?
C31 C35 1.513(3) . ?
C32 C33 1.389(3) . ?
C33 C36 1.516(3) . ?
C41 C42 1.437(7) . ?
C42 C43 1.426(7) . ?
C43 C44 1.498(7) . ?
C44 C45 1.521(8) . ?
C45 C46 1.605(9) . ?
