#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:09:20 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/95/4089595.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_4089595
loop_
_publ_author_name
'Courtemanche, Marc-André'
'Larouche, Jérémie'
'Légaré, Marc-André'
'Bi, Wenhua'
'Maron, Laurent'
'Fontaine, Frédéric-Georges'
_publ_section_title
;
 A Tris(triphenylphosphine)aluminum Ambiphilic Precatalyst for the
 Reduction of Carbon Dioxide with Catecholborane
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6804
_journal_paper_doi               10.1021/om400645s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '4(C24 H30 Al B3 O12), C7 H7'
_chemical_formula_sum            'C103 H127 Al4 B12 O48'
_chemical_formula_weight         2370.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-97
_cell_angle_alpha                95.1040(10)
_cell_angle_beta                 96.6310(10)
_cell_angle_gamma                90.8690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.49960(10)
_cell_length_b                   13.9779(2)
_cell_length_c                   16.8699(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.8
_cell_volume                     2915.19(6)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II  (Bruker, 2007)'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46769
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1241
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                8946
_reflns_number_total             11901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400645s_si_002.cif
_cod_data_source_block           II
_cod_database_code               4089595
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al -0.59671(4) 0.50050(4) 0.25661(3) 0.02740(14) Uani 1 1 d .
Al2 Al -0.08529(4) 0.03288(4) 0.22503(3) 0.02572(13) Uani 1 1 d .
O1 O -0.51365(10) 0.49259(9) 0.17176(8) 0.0312(3) Uani 1 1 d .
O2 O -0.57324(10) 0.37057(9) 0.22490(7) 0.0274(3) Uani 1 1 d .
O3 O -0.72514(10) 0.51932(10) 0.19302(7) 0.0325(3) Uani 1 1 d .
O4 O -0.71255(10) 0.47967(10) 0.31434(8) 0.0340(3) Uani 1 1 d .
O5 O -0.56713(11) 0.62975(9) 0.29323(8) 0.0345(3) Uani 1 1 d .
O6 O -0.48538(10) 0.50938(9) 0.34171(8) 0.0325(3) Uani 1 1 d .
O7 O -0.41197(10) 0.34618(9) 0.15145(7) 0.0312(3) Uani 1 1 d .
O8 O -0.58193(10) 0.35234(10) 0.07835(8) 0.0324(3) Uani 1 1 d .
O9 O -0.88170(10) 0.42957(9) 0.22720(8) 0.0354(3) Uani 1 1 d .
O10 O -0.85803(10) 0.59150(9) 0.27560(8) 0.0334(3) Uani 1 1 d .
O11 O -0.50151(10) 0.64950(10) 0.43833(8) 0.0339(3) Uani 1 1 d .
O12 O -0.37656(11) 0.65989(10) 0.34622(8) 0.0365(3) Uani 1 1 d .
O13 O 0.00407(10) 0.14056(9) 0.22020(7) 0.0282(3) Uani 1 1 d .
O14 O -0.07287(10) 0.04951(9) 0.11756(7) 0.0288(3) Uani 1 1 d .
O15 O -0.20726(10) -0.04867(9) 0.20439(8) 0.0316(3) Uani 1 1 d .
O16 O -0.20751(10) 0.10402(9) 0.23899(8) 0.0323(3) Uani 1 1 d .
O17 O -0.04727(10) 0.01621(9) 0.33300(7) 0.0294(3) Uani 1 1 d .
O18 O 0.01941(10) -0.06091(9) 0.23471(7) 0.0295(3) Uani 1 1 d .
O19 O 0.09468(10) 0.13863(9) 0.09807(7) 0.0298(3) Uani 1 1 d .
O20 O -0.06603(10) 0.22149(9) 0.10069(7) 0.0292(3) Uani 1 1 d .
O21 O -0.36284(10) 0.03977(10) 0.14645(8) 0.0346(3) Uani 1 1 d .
O22 O -0.35552(11) 0.00810(11) 0.28045(8) 0.0381(3) Uani 1 1 d .
O23 O 0.01541(10) -0.14784(9) 0.35504(8) 0.0313(3) Uani 1 1 d .
O24 O 0.14348(10) -0.02341(9) 0.35940(8) 0.0315(3) Uani 1 1 d .
C52 C 0.0223(6) 0.3435(5) 0.4150(4) 0.080(2) Uani 0.50 1 d P
H52A H -0.0487 0.3118 0.4013 0.120 Uiso 0.50 1 calc PR
H52B H 0.0711 0.3007 0.4439 0.120 Uiso 0.50 1 calc PR
H52C H 0.0514 0.3582 0.3659 0.120 Uiso 0.50 1 calc PR
C1 C -0.4600(2) 0.55659(16) 0.12727(14) 0.0470(6) Uani 1 1 d .
H1A H -0.3907 0.5300 0.1158 0.070 Uiso 1 1 calc R
H1B H -0.4476 0.6190 0.1586 0.070 Uiso 1 1 calc R
H1C H -0.5047 0.5647 0.0768 0.070 Uiso 1 1 calc R
C2 C -0.63329(18) 0.28278(15) 0.22817(13) 0.0400(5) Uani 1 1 d .
H2A H -0.6922 0.2763 0.1842 0.060 Uiso 1 1 calc R
H2B H -0.6630 0.2841 0.2795 0.060 Uiso 1 1 calc R
H2C H -0.5856 0.2282 0.2230 0.060 Uiso 1 1 calc R
C3 C -0.76203(18) 0.53274(19) 0.11144(13) 0.0495(6) Uani 1 1 d .
H3A H -0.8242 0.4897 0.0928 0.074 Uiso 1 1 calc R
H3B H -0.7040 0.5182 0.0781 0.074 Uiso 1 1 calc R
H3C H -0.7832 0.5995 0.1074 0.074 Uiso 1 1 calc R
C4 C -0.72526(19) 0.48464(19) 0.39825(12) 0.0482(6) Uani 1 1 d .
H4A H -0.7852 0.5263 0.4090 0.072 Uiso 1 1 calc R
H4B H -0.6588 0.5109 0.4297 0.072 Uiso 1 1 calc R
H4C H -0.7404 0.4201 0.4132 0.072 Uiso 1 1 calc R
C5 C -0.62000(19) 0.72004(15) 0.28768(14) 0.0426(5) Uani 1 1 d .
H5A H -0.6622 0.7321 0.3329 0.064 Uiso 1 1 calc R
H5B H -0.6680 0.7177 0.2373 0.064 Uiso 1 1 calc R
H5C H -0.5658 0.7718 0.2891 0.064 Uiso 1 1 calc R
C6 C -0.40364(18) 0.44859(16) 0.37385(14) 0.0452(6) Uani 1 1 d .
H6A H -0.3327 0.4793 0.3735 0.068 Uiso 1 1 calc R
H6B H -0.4075 0.3868 0.3411 0.068 Uiso 1 1 calc R
H6C H -0.4147 0.4380 0.4290 0.068 Uiso 1 1 calc R
C7 C 0.09426(17) 0.18734(16) 0.26957(13) 0.0422(5) Uani 1 1 d .
H7A H 0.1608 0.1563 0.2570 0.063 Uiso 1 1 calc R
H7B H 0.0857 0.1826 0.3261 0.063 Uiso 1 1 calc R
H7C H 0.0979 0.2552 0.2593 0.063 Uiso 1 1 calc R
C8 C -0.14383(17) 0.02699(15) 0.04454(11) 0.0351(5) Uani 1 1 d .
H8A H -0.2087 0.0652 0.0460 0.053 Uiso 1 1 calc R
H8B H -0.1640 -0.0415 0.0392 0.053 Uiso 1 1 calc R
H8C H -0.1070 0.0419 -0.0013 0.053 Uiso 1 1 calc R
C9 C -0.22856(18) -0.14819(15) 0.21005(14) 0.0421(5) Uani 1 1 d .
H9A H -0.2337 -0.1591 0.2661 0.063 Uiso 1 1 calc R
H9B H -0.1699 -0.1859 0.1905 0.063 Uiso 1 1 calc R
H9C H -0.2966 -0.1679 0.1775 0.063 Uiso 1 1 calc R
C10 C -0.23636(18) 0.20114(15) 0.25941(13) 0.0404(5) Uani 1 1 d .
H10A H -0.2945 0.2193 0.2199 0.061 Uiso 1 1 calc R
H10B H -0.1735 0.2440 0.2595 0.061 Uiso 1 1 calc R
H10C H -0.2608 0.2065 0.3127 0.061 Uiso 1 1 calc R
C11 C -0.09154(19) 0.04024(18) 0.40624(12) 0.0455(6) Uani 1 1 d .
H11A H -0.1036 -0.0185 0.4320 0.068 Uiso 1 1 calc R
H11B H -0.1602 0.0722 0.3950 0.068 Uiso 1 1 calc R
H11C H -0.0412 0.0835 0.4420 0.068 Uiso 1 1 calc R
C12 C 0.07311(17) -0.12668(16) 0.18333(12) 0.0385(5) Uani 1 1 d .
H12A H 0.1482 -0.1051 0.1841 0.058 Uiso 1 1 calc R
H12B H 0.0368 -0.1290 0.1285 0.058 Uiso 1 1 calc R
H12C H 0.0710 -0.1909 0.2023 0.058 Uiso 1 1 calc R
C13 C -0.41360(16) 0.29569(14) 0.07728(11) 0.0306(4) Uani 1 1 d .
C14 C -0.33014(18) 0.25016(16) 0.04475(13) 0.0419(5) Uani 1 1 d .
H14 H -0.2598 0.2506 0.0729 0.050 Uiso 1 1 calc R
C15 C -0.3543(2) 0.20292(17) -0.03229(14) 0.0500(6) Uani 1 1 d .
H15 H -0.2985 0.1711 -0.0571 0.060 Uiso 1 1 calc R
C16 C -0.4563(2) 0.20127(15) -0.07287(13) 0.0448(6) Uani 1 1 d .
H16 H -0.4701 0.1670 -0.1244 0.054 Uiso 1 1 calc R
C17 C -0.53949(18) 0.24921(14) -0.03939(12) 0.0370(5) Uani 1 1 d .
H17 H -0.6101 0.2486 -0.0672 0.044 Uiso 1 1 calc R
C18 C -0.51566(16) 0.29727(13) 0.03523(11) 0.0295(4) Uani 1 1 d .
C19 C -0.97994(15) 0.47218(14) 0.22880(11) 0.0294(4) Uani 1 1 d .
C20 C -1.08052(16) 0.43146(15) 0.20593(12) 0.0341(5) Uani 1 1 d .
H20 H -1.0897 0.3661 0.1850 0.041 Uiso 1 1 calc R
C21 C -1.16890(16) 0.48987(15) 0.21470(12) 0.0371(5) Uani 1 1 d .
H21 H -1.2397 0.4638 0.1999 0.044 Uiso 1 1 calc R
C22 C -1.15472(16) 0.58515(15) 0.24462(12) 0.0351(5) Uani 1 1 d .
H22 H -1.2161 0.6233 0.2502 0.042 Uiso 1 1 calc R
C23 C -1.05211(15) 0.62637(14) 0.26685(11) 0.0299(4) Uani 1 1 d .
H23 H -1.0423 0.6919 0.2870 0.036 Uiso 1 1 calc R
C24 C -0.96624(15) 0.56826(13) 0.25835(11) 0.0278(4) Uani 1 1 d .
C25 C -0.41779(15) 0.71126(14) 0.46984(11) 0.0295(4) Uani 1 1 d .
C26 C -0.40318(16) 0.76176(15) 0.54405(12) 0.0354(5) Uani 1 1 d .
H26 H -0.4538 0.7568 0.5815 0.043 Uiso 1 1 calc R
C27 C -0.31096(18) 0.82052(16) 0.56216(13) 0.0428(5) Uani 1 1 d .
H27 H -0.2986 0.8570 0.6128 0.051 Uiso 1 1 calc R
C28 C -0.23748(18) 0.82662(16) 0.50795(14) 0.0448(6) Uani 1 1 d .
H28 H -0.1754 0.8673 0.5220 0.054 Uiso 1 1 calc R
C29 C -0.25189(17) 0.77452(16) 0.43272(13) 0.0408(5) Uani 1 1 d .
H29 H -0.2008 0.7783 0.3955 0.049 Uiso 1 1 calc R
C30 C -0.34379(16) 0.71741(14) 0.41531(11) 0.0321(4) Uani 1 1 d .
C31 C 0.09374(15) 0.21371(13) 0.05040(11) 0.0277(4) Uani 1 1 d .
C32 C 0.17338(16) 0.24159(15) 0.00718(12) 0.0342(5) Uani 1 1 d .
H32 H 0.2398 0.2094 0.0079 0.041 Uiso 1 1 calc R
C33 C 0.15179(18) 0.31992(15) -0.03812(12) 0.0395(5) Uani 1 1 d .
H33 H 0.2046 0.3409 -0.0694 0.047 Uiso 1 1 calc R
C34 C 0.05589(18) 0.36708(15) -0.03837(12) 0.0388(5) Uani 1 1 d .
H34 H 0.0434 0.4195 -0.0701 0.047 Uiso 1 1 calc R
C35 C -0.02335(17) 0.33893(14) 0.00744(12) 0.0344(5) Uani 1 1 d .
H35 H -0.0892 0.3718 0.0082 0.041 Uiso 1 1 calc R
C36 C -0.00206(15) 0.26196(14) 0.05117(11) 0.0279(4) Uani 1 1 d .
C37 C -0.46484(15) 0.03526(14) 0.16833(12) 0.0323(4) Uani 1 1 d .
C38 C -0.56115(17) 0.04654(15) 0.12151(14) 0.0407(5) Uani 1 1 d .
H38 H -0.5638 0.0611 0.0674 0.049 Uiso 1 1 calc R
C39 C -0.65461(17) 0.03527(16) 0.15856(17) 0.0492(6) Uani 1 1 d .
H39 H -0.7229 0.0423 0.1288 0.059 Uiso 1 1 calc R
C40 C -0.65004(18) 0.01426(17) 0.23684(17) 0.0524(7) Uani 1 1 d .
H40 H -0.7152 0.0066 0.2598 0.063 Uiso 1 1 calc R
C41 C -0.55222(18) 0.00384(16) 0.28341(15) 0.0471(6) Uani 1 1 d .
H41 H -0.5491 -0.0106 0.3376 0.057 Uiso 1 1 calc R
C42 C -0.46073(16) 0.01537(14) 0.24749(12) 0.0347(5) Uani 1 1 d .
C43 C 0.10811(16) -0.16763(14) 0.40361(11) 0.0304(4) Uani 1 1 d .
C44 C 0.12897(19) -0.24695(15) 0.44411(12) 0.0418(5) Uani 1 1 d .
H44 H 0.0781 -0.2988 0.4406 0.050 Uiso 1 1 calc R
C45 C 0.2287(2) -0.24818(18) 0.49088(13) 0.0523(7) Uani 1 1 d .
H45 H 0.2462 -0.3022 0.5199 0.063 Uiso 1 1 calc R
C46 C 0.3015(2) -0.1735(2) 0.49580(14) 0.0522(7) Uani 1 1 d .
H46 H 0.3679 -0.1761 0.5291 0.063 Uiso 1 1 calc R
C47 C 0.28070(17) -0.09358(17) 0.45318(12) 0.0403(5) Uani 1 1 d .
H47 H 0.3317 -0.0420 0.4561 0.048 Uiso 1 1 calc R
C48 C 0.18283(15) -0.09297(14) 0.40677(11) 0.0305(4) Uani 1 1 d .
C49 C 0.0785(3) 0.4446(4) 0.5286(3) 0.1094(17) Uani 1 1 d .
H49 H 0.1338 0.4030 0.5466 0.131 Uiso 1 1 calc R
C50 C 0.0141(4) 0.4166(4) 0.4567(3) 0.1063(14) Uani 1 1 d .
C51 C -0.0668(4) 0.4749(5) 0.4276(3) 0.1181(18) Uani 1 1 d .
H51 H -0.1113 0.4576 0.3788 0.142 Uiso 1 1 calc R
B1 B -0.51786(17) 0.38623(15) 0.15317(13) 0.0277(5) Uani 1 1 d .
B2 B -0.80187(18) 0.50520(17) 0.25276(14) 0.0328(5) Uani 1 1 d .
B3 B -0.47854(18) 0.61610(16) 0.35814(13) 0.0312(5) Uani 1 1 d .
B4 B -0.00721(17) 0.14127(16) 0.13129(12) 0.0273(5) Uani 1 1 d .
B5 B -0.29079(18) 0.02525(17) 0.21737(14) 0.0318(5) Uani 1 1 d .
B6 B 0.03672(17) -0.05730(16) 0.32428(13) 0.0278(5) 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 0.0000 0.0000 '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 0.0060 '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
O1 Al1 O3 94.66(6) .
O1 Al1 O4 159.10(7) .
O3 Al1 O4 70.65(6) .
O1 Al1 O5 98.34(6) .
O3 Al1 O5 96.92(6) .
O4 Al1 O5 98.16(7) .
O1 Al1 O6 98.84(6) .
O3 Al1 O6 162.51(7) .
O4 Al1 O6 98.77(6) .
O5 Al1 O6 70.22(6) .
O1 Al1 O2 70.38(6) .
O3 Al1 O2 100.59(6) .
O4 Al1 O2 97.08(6) .
O5 Al1 O2 159.80(6) .
O6 Al1 O2 94.42(6) .
O16 Al2 O17 96.44(6) .
O16 Al2 O15 70.81(6) .
O17 Al2 O15 99.46(6) .
O16 Al2 O18 161.82(7) .
O17 Al2 O18 70.39(6) .
O15 Al2 O18 98.35(6) .
O16 Al2 O14 99.89(6) .
O17 Al2 O14 160.60(6) .
O15 Al2 O14 95.77(6) .
O18 Al2 O14 95.62(6) .
O16 Al2 O13 94.60(6) .
O17 Al2 O13 97.42(6) .
O15 Al2 O13 158.76(6) .
O18 Al2 O13 99.40(6) .
O14 Al2 O13 70.98(6) .
C1 O1 B1 123.38(16) .
C1 O1 Al1 137.89(13) .
B1 O1 Al1 98.68(11) .
C2 O2 B1 120.29(14) .
C2 O2 Al1 133.56(12) .
B1 O2 Al1 97.55(11) .
C3 O3 B2 121.66(15) .
C3 O3 Al1 139.08(13) .
B2 O3 Al1 98.94(11) .
C4 O4 B2 121.84(15) .
C4 O4 Al1 134.21(13) .
B2 O4 Al1 98.14(12) .
C5 O5 B3 121.68(15) .
C5 O5 Al1 137.44(12) .
B3 O5 Al1 98.66(11) .
C6 O6 B3 122.37(15) .
C6 O6 Al1 136.95(12) .
B3 O6 Al1 98.59(11) .
C13 O7 B1 105.87(14) .
C18 O8 B1 106.18(14) .
C19 O9 B2 105.80(15) .
C24 O10 B2 105.85(14) .
C25 O11 B3 105.89(15) .
C30 O12 B3 106.03(15) .
C7 O13 B4 121.12(15) .
C7 O13 Al2 136.07(12) .
B4 O13 Al2 97.73(10) .
C8 O14 B4 120.92(14) .
C8 O14 Al2 132.98(12) .
B4 O14 Al2 97.57(10) .
C9 O15 B5 121.56(15) .
C9 O15 Al2 135.25(12) .
B5 O15 Al2 98.08(11) .
C10 O16 B5 121.71(15) .
C10 O16 Al2 139.59(12) .
B5 O16 Al2 98.66(11) .
C11 O17 B6 123.18(15) .
C11 O17 Al2 136.35(12) .
B6 O17 Al2 98.95(10) .
C12 O18 B6 123.19(15) .
C12 O18 Al2 138.32(12) .
B6 O18 Al2 98.41(10) .
C31 O19 B4 105.81(14) .
C36 O20 B4 106.24(14) .
C37 O21 B5 106.02(15) .
C42 O22 B5 105.55(15) .
C43 O23 B6 105.93(14) .
C48 O24 B6 105.91(15) .
C50 C52 H52A 109.5 .
C50 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C50 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O1 C1 H1A 109.5 .
O1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O2 C2 H2A 109.5 .
O2 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
O2 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
O3 C3 H3A 109.5 .
O3 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
O3 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
O4 C4 H4A 109.5 .
O4 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
O4 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
O5 C5 H5A 109.5 .
O5 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
O5 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
O6 C6 H6A 109.5 .
O6 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
O6 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
O13 C7 H7A 109.5 .
O13 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
O13 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
O14 C8 H8A 109.5 .
O14 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
O14 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
O15 C9 H9A 109.5 .
O15 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
O15 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
O16 C10 H10A 109.5 .
O16 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
O16 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O17 C11 H11A 109.5 .
O17 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
O17 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
O18 C12 H12A 109.5 .
O18 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
O18 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14 C13 O7 128.17(18) .
C14 C13 C18 121.76(18) .
O7 C13 C18 110.06(16) .
C13 C14 C15 116.5(2) .
C13 C14 H14 121.8 .
C15 C14 H14 121.8 .
C16 C15 C14 121.9(2) .
C16 C15 H15 119.0 .
C14 C15 H15 119.0 .
C15 C16 C17 120.8(2) .
C15 C16 H16 119.6 .
C17 C16 H16 119.6 .
C18 C17 C16 117.5(2) .
C18 C17 H17 121.3 .
C16 C17 H17 121.3 .
O8 C18 C17 128.11(18) .
O8 C18 C13 110.35(16) .
C17 C18 C13 121.53(19) .
C20 C19 O9 128.21(17) .
C20 C19 C24 121.38(18) .
O9 C19 C24 110.41(16) .
C19 C20 C21 117.37(18) .
C19 C20 H20 121.3 .
C21 C20 H20 121.3 .
C22 C21 C20 120.94(18) .
C22 C21 H21 119.5 .
C20 C21 H21 119.5 .
C21 C22 C23 121.36(19) .
C21 C22 H22 119.3 .
C23 C22 H22 119.3 .
C24 C23 C22 117.12(18) .
C24 C23 H23 121.4 .
C22 C23 H23 121.4 .
C23 C24 O10 128.30(17) .
C23 C24 C19 121.82(17) .
O10 C24 C19 109.87(16) .
C26 C25 O11 127.99(18) .
C26 C25 C30 121.68(18) .
O11 C25 C30 110.33(16) .
C25 C26 C27 117.2(2) .
C25 C26 H26 121.4 .
C27 C26 H26 121.4 .
C28 C27 C26 121.10(19) .
C28 C27 H27 119.5 .
C26 C27 H27 119.5 .
C27 C28 C29 121.7(2) .
C27 C28 H28 119.2 .
C29 C28 H28 119.2 .
C30 C29 C28 116.6(2) .
C30 C29 H29 121.7 .
C28 C29 H29 121.7 .
O12 C30 C29 127.97(19) .
O12 C30 C25 110.32(16) .
C29 C30 C25 121.71(18) .
C32 C31 O19 127.71(17) .
C32 C31 C36 121.82(18) .
O19 C31 C36 110.47(16) .
C31 C32 C33 116.67(19) .
C31 C32 H32 121.7 .
C33 C32 H32 121.7 .
C34 C33 C32 121.56(19) .
C34 C33 H33 119.2 .
C32 C33 H33 119.2 .
C33 C34 C35 120.93(19) .
C33 C34 H34 119.5 .
C35 C34 H34 119.5 .
C36 C35 C34 117.22(19) .
C36 C35 H35 121.4 .
C34 C35 H35 121.4 .
C35 C36 O20 128.15(17) .
C35 C36 C31 121.77(18) .
O20 C36 C31 110.08(16) .
O21 C37 C38 127.85(19) .
O21 C37 C42 110.09(17) .
C38 C37 C42 122.05(19) .
C37 C38 C39 116.0(2) .
C37 C38 H38 122.0 .
C39 C38 H38 122.0 .
C40 C39 C38 121.6(2) .
C40 C39 H39 119.2 .
C38 C39 H39 119.2 .
C39 C40 C41 121.6(2) .
C39 C40 H40 119.2 .
C41 C40 H40 119.2 .
C42 C41 C40 116.9(2) .
C42 C41 H41 121.6 .
C40 C41 H41 121.6 .
C41 C42 O22 127.8(2) .
C41 C42 C37 121.8(2) .
O22 C42 C37 110.40(17) .
C44 C43 C48 121.92(19) .
C44 C43 O23 128.19(19) .
C48 C43 O23 109.90(16) .
C43 C44 C45 116.8(2) .
C43 C44 H44 121.6 .
C45 C44 H44 121.6 .
C46 C45 C44 121.4(2) .
C46 C45 H45 119.3 .
C44 C45 H45 119.3 .
C45 C46 C47 121.6(2) .
C45 C46 H46 119.2 .
C47 C46 H46 119.2 .
C48 C47 C46 116.8(2) .
C48 C47 H47 121.6 .
C46 C47 H47 121.6 .
O24 C48 C47 128.07(19) .
O24 C48 C43 110.50(16) .
C47 C48 C43 121.43(19) .
C51 C49 C50 123.5(5) 2_566
C51 C49 H49 118.2 2_566
C50 C49 H49 118.2 .
C52 C50 C51 114.2(6) .
C52 C50 C49 125.4(7) .
C51 C50 C49 120.4(5) .
C49 C51 C50 116.1(5) 2_566
C49 C51 H51 122.0 2_566
C50 C51 H51 122.0 .
O7 B1 O8 107.42(15) .
O7 B1 O1 112.61(16) .
O8 B1 O1 114.78(16) .
O7 B1 O2 116.32(16) .
O8 B1 O2 112.80(16) .
O1 B1 O2 92.65(14) .
O9 B2 O10 107.86(16) .
O9 B2 O3 113.76(16) .
O10 B2 O3 113.48(17) .
O9 B2 O4 114.84(17) .
O10 B2 O4 114.45(16) .
O3 B2 O4 92.04(14) .
O12 B3 O11 107.41(15) .
O12 B3 O5 113.74(17) .
O11 B3 O5 114.71(17) .
O12 B3 O6 114.89(17) .
O11 B3 O6 113.29(17) .
O5 B3 O6 92.52(14) .
O19 B4 O20 107.38(15) .
O19 B4 O13 113.66(15) .
O20 B4 O13 114.76(16) .
O19 B4 O14 115.30(16) .
O20 B4 O14 112.17(15) .
O13 B4 O14 93.36(14) .
O22 B5 O21 107.89(16) .
O22 B5 O16 114.39(17) .
O21 B5 O16 113.09(17) .
O22 B5 O15 114.40(17) .
O21 B5 O15 114.26(17) .
O16 B5 O15 92.41(14) .
O23 B6 O24 107.72(15) .
O23 B6 O17 115.46(16) .
O24 B6 O17 113.19(16) .
O23 B6 O18 113.70(16) .
O24 B6 O18 114.22(16) .
O17 B6 O18 92.19(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8593(14) .
Al1 O3 1.8606(13) .
Al1 O4 1.8691(15) .
Al1 O5 1.8737(14) .
Al1 O6 1.8747(13) .
Al1 O2 1.8842(13) .
Al2 O16 1.8617(14) .
Al2 O17 1.8646(13) .
Al2 O15 1.8705(14) .
Al2 O18 1.8706(13) .
Al2 O14 1.8719(13) .
Al2 O13 1.8739(13) .
O1 C1 1.425(2) .
O1 B1 1.491(2) .
O2 C2 1.437(2) .
O2 B1 1.492(2) .
O3 C3 1.430(2) .
O3 B2 1.492(3) .
O4 C4 1.438(2) .
O4 B2 1.504(3) .
O5 C5 1.439(2) .
O5 B3 1.492(2) .
O6 C6 1.428(2) .
O6 B3 1.492(3) .
O7 C13 1.379(2) .
O7 B1 1.447(2) .
O8 C18 1.366(2) .
O8 B1 1.452(2) .
O9 C19 1.375(2) .
O9 B2 1.445(3) .
O10 C24 1.378(2) .
O10 B2 1.450(3) .
O11 C25 1.373(2) .
O11 B3 1.453(3) .
O12 C30 1.373(2) .
O12 B3 1.448(3) .
O13 C7 1.434(2) .
O13 B4 1.491(2) .
O14 C8 1.440(2) .
O14 B4 1.498(2) .
O15 C9 1.426(2) .
O15 B5 1.500(3) .
O16 C10 1.432(2) .
O16 B5 1.495(3) .
O17 C11 1.427(2) .
O17 B6 1.490(2) .
O18 C12 1.435(2) .
O18 B6 1.498(2) .
O19 C31 1.377(2) .
O19 B4 1.449(2) .
O20 C36 1.372(2) .
O20 B4 1.451(2) .
O21 C37 1.370(2) .
O21 B5 1.443(3) .
O22 C42 1.376(2) .
O22 B5 1.443(3) .
O23 C43 1.386(2) .
O23 B6 1.442(3) .
O24 C48 1.374(2) .
O24 B6 1.451(2) .
C52 C50 1.201(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
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 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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 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 1.373(3) .
C13 C18 1.388(3) .
C14 C15 1.402(3) .
C14 H14 0.9500 .
C15 C16 1.374(3) .
C15 H15 0.9500 .
C16 C17 1.393(3) .
C16 H16 0.9500 .
C17 C18 1.372(3) .
C17 H17 0.9500 .
C19 C20 1.371(3) .
C19 C24 1.391(3) .
C20 C21 1.397(3) .
C20 H20 0.9500 .
C21 C22 1.383(3) .
C21 H21 0.9500 .
C22 C23 1.395(3) .
C22 H22 0.9500 .
C23 C24 1.369(3) .
C23 H23 0.9500 .
C25 C26 1.373(3) .
C25 C30 1.385(3) .
C26 C27 1.394(3) .
C26 H26 0.9500 .
C27 C28 1.376(3) .
C27 H27 0.9500 .
C28 C29 1.397(3) .
C28 H28 0.9500 .
C29 C30 1.377(3) .
C29 H29 0.9500 .
C31 C32 1.371(3) .
C31 C36 1.384(3) .
C32 C33 1.402(3) .
C32 H32 0.9500 .
C33 C34 1.376(3) .
C33 H33 0.9500 .
C34 C35 1.397(3) .
C34 H34 0.9500 .
C35 C36 1.370(3) .
C35 H35 0.9500 .
C37 C38 1.381(3) .
C37 C42 1.383(3) .
C38 C39 1.400(3) .
C38 H38 0.9500 .
C39 C40 1.373(4) .
C39 H39 0.9500 .
C40 C41 1.392(3) .
C40 H40 0.9500 .
C41 C42 1.368(3) .
C41 H41 0.9500 .
C43 C44 1.366(3) .
C43 C48 1.383(3) .
C44 C45 1.398(3) .
C44 H44 0.9500 .
C45 C46 1.364(4) .
C45 H45 0.9500 .
C46 C47 1.393(3) .
C46 H46 0.9500 .
C47 C48 1.375(3) .
C47 H47 0.9500 .
C49 C51 1.310(6) 2_566
C49 C50 1.398(6) .
C49 H49 0.9500 .
C50 C51 1.382(6) .
C51 C49 1.310(6) 2_566
C51 H51 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
O3 Al1 O1 C1 83.9(2) . .
O4 Al1 O1 C1 127.9(2) . .
O5 Al1 O1 C1 -13.9(2) . .
O6 Al1 O1 C1 -85.0(2) . .
O2 Al1 O1 C1 -176.6(2) . .
O3 Al1 O1 B1 -93.60(11) . .
O4 Al1 O1 B1 -49.5(2) . .
O5 Al1 O1 B1 168.69(11) . .
O6 Al1 O1 B1 97.56(11) . .
O2 Al1 O1 B1 6.00(10) . .
O1 Al1 O2 C2 -151.87(17) . .
O3 Al1 O2 C2 -60.65(17) . .
O4 Al1 O2 C2 10.89(17) . .
O5 Al1 O2 C2 149.7(2) . .
O6 Al1 O2 C2 110.31(16) . .
O1 Al1 O2 B1 -5.97(10) . .
O3 Al1 O2 B1 85.24(11) . .
O4 Al1 O2 B1 156.79(10) . .
O5 Al1 O2 B1 -64.4(2) . .
O6 Al1 O2 B1 -103.80(11) . .
O1 Al1 O3 C3 -4.9(2) . .
O4 Al1 O3 C3 -169.7(2) . .
O5 Al1 O3 C3 94.1(2) . .
O6 Al1 O3 C3 135.6(3) . .
O2 Al1 O3 C3 -75.8(2) . .
O1 Al1 O3 B2 168.19(11) . .
O4 Al1 O3 B2 3.44(11) . .
O5 Al1 O3 B2 -92.81(12) . .
O6 Al1 O3 B2 -51.3(3) . .
O2 Al1 O3 B2 97.30(11) . .
O1 Al1 O4 C4 157.4(2) . .
O3 Al1 O4 C4 -155.4(2) . .
O5 Al1 O4 C4 -60.84(19) . .
O6 Al1 O4 C4 10.3(2) . .
O2 Al1 O4 C4 105.87(19) . .
O1 Al1 O4 B2 -50.7(2) . .
O3 Al1 O4 B2 -3.41(11) . .
O5 Al1 O4 B2 91.11(11) . .
O6 Al1 O4 B2 162.21(11) . .
O2 Al1 O4 B2 -102.18(11) . .
O1 Al1 O5 C5 101.8(2) . .
O3 Al1 O5 C5 6.0(2) . .
O4 Al1 O5 C5 -65.4(2) . .
O6 Al1 O5 C5 -161.8(2) . .
O2 Al1 O5 C5 156.0(2) . .
O1 Al1 O5 B3 -96.19(12) . .
O3 Al1 O5 B3 168.04(12) . .
O4 Al1 O5 B3 96.69(12) . .
O6 Al1 O5 B3 0.26(11) . .
O2 Al1 O5 B3 -42.0(2) . .
O1 Al1 O6 C6 -67.2(2) . .
O3 Al1 O6 C6 152.7(2) . .
O4 Al1 O6 C6 101.4(2) . .
O5 Al1 O6 C6 -163.0(2) . .
O2 Al1 O6 C6 3.6(2) . .
O1 Al1 O6 B3 95.48(12) . .
O3 Al1 O6 B3 -44.6(3) . .
O4 Al1 O6 B3 -95.83(12) . .
O5 Al1 O6 B3 -0.26(11) . .
O2 Al1 O6 B3 166.29(11) . .
O16 Al2 O13 C7 112.11(18) . .
O17 Al2 O13 C7 14.99(19) . .
O15 Al2 O13 C7 157.4(2) . .
O18 Al2 O13 C7 -56.26(19) . .
O14 Al2 O13 C7 -149.01(19) . .
O16 Al2 O13 B4 -94.69(11) . .
O17 Al2 O13 B4 168.20(10) . .
O15 Al2 O13 B4 -49.4(2) . .
O18 Al2 O13 B4 96.95(11) . .
O14 Al2 O13 B4 4.20(10) . .
O16 Al2 O14 C8 -59.04(17) . .
O17 Al2 O14 C8 154.07(19) . .
O15 Al2 O14 C8 12.43(17) . .
O18 Al2 O14 C8 111.44(16) . .
O13 Al2 O14 C8 -150.53(17) . .
O16 Al2 O14 B4 87.31(11) . .
O17 Al2 O14 B4 -59.6(2) . .
O15 Al2 O14 B4 158.78(11) . .
O18 Al2 O14 B4 -102.21(11) . .
O13 Al2 O14 B4 -4.18(10) . .
O16 Al2 O15 C9 -151.92(19) . .
O17 Al2 O15 C9 -58.35(19) . .
O18 Al2 O15 C9 13.02(19) . .
O14 Al2 O15 C9 109.59(18) . .
O13 Al2 O15 C9 159.47(19) . .
O16 Al2 O15 B5 1.46(11) . .
O17 Al2 O15 B5 95.04(11) . .
O18 Al2 O15 B5 166.41(11) . .
O14 Al2 O15 B5 -97.02(11) . .
O13 Al2 O15 B5 -47.1(2) . .
O17 Al2 O16 C10 83.3(2) . .
O15 Al2 O16 C10 -178.9(2) . .
O18 Al2 O16 C10 125.7(2) . .
O14 Al2 O16 C10 -86.18(19) . .
O13 Al2 O16 C10 -14.7(2) . .
O17 Al2 O16 B5 -99.28(11) . .
O15 Al2 O16 B5 -1.47(11) . .
O18 Al2 O16 B5 -56.9(2) . .
O14 Al2 O16 B5 91.24(11) . .
O13 Al2 O16 B5 162.71(11) . .
O16 Al2 O17 C11 3.4(2) . .
O15 Al2 O17 C11 -68.1(2) . .
O18 Al2 O17 C11 -163.7(2) . .
O14 Al2 O17 C11 150.6(2) . .
O13 Al2 O17 C11 98.9(2) . .
O16 Al2 O17 B6 168.79(11) . .
O15 Al2 O17 B6 97.25(11) . .
O18 Al2 O17 B6 1.69(10) . .
O14 Al2 O17 B6 -44.0(2) . .
O13 Al2 O17 B6 -95.70(11) . .
O16 Al2 O18 C12 129.9(2) . .
O17 Al2 O18 C12 175.2(2) . .
O15 Al2 O18 C12 78.04(19) . .
O14 Al2 O18 C12 -18.65(19) . .
O13 Al2 O18 C12 -90.25(19) . .
O16 Al2 O18 B6 -47.0(2) . .
O17 Al2 O18 B6 -1.68(10) . .
O15 Al2 O18 B6 -98.80(11) . .
O14 Al2 O18 B6 164.51(11) . .
O13 Al2 O18 B6 92.91(11) . .
B1 O7 C13 C14 175.2(2) . .
B1 O7 C13 C18 -3.6(2) . .
O7 C13 C14 C15 179.43(19) . .
C18 C13 C14 C15 -1.8(3) . .
C13 C14 C15 C16 -0.7(3) . .
C14 C15 C16 C17 1.8(4) . .
C15 C16 C17 C18 -0.3(3) . .
B1 O8 C18 C17 179.7(2) . .
B1 O8 C18 C13 -1.1(2) . .
C16 C17 C18 O8 176.91(18) . .
C16 C17 C18 C13 -2.2(3) . .
C14 C13 C18 O8 -175.88(18) . .
O7 C13 C18 O8 3.1(2) . .
C14 C13 C18 C17 3.4(3) . .
O7 C13 C18 C17 -177.68(17) . .
B2 O9 C19 C20 176.5(2) . .
B2 O9 C19 C24 -3.6(2) . .
O9 C19 C20 C21 178.87(18) . .
C24 C19 C20 C21 -1.0(3) . .
C19 C20 C21 C22 0.6(3) . .
C20 C21 C22 C23 0.2(3) . .
C21 C22 C23 C24 -0.5(3) . .
C22 C23 C24 O10 179.78(18) . .
C22 C23 C24 C19 0.1(3) . .
B2 O10 C24 C23 -177.80(19) . .
B2 O10 C24 C19 1.9(2) . .
C20 C19 C24 C23 0.7(3) . .
O9 C19 C24 C23 -179.18(17) . .
C20 C19 C24 O10 -179.03(17) . .
O9 C19 C24 O10 1.0(2) . .
B3 O11 C25 C26 179.5(2) . .
B3 O11 C25 C30 -0.9(2) . .
O11 C25 C26 C27 -179.82(19) . .
C30 C25 C26 C27 0.6(3) . .
C25 C26 C27 C28 -0.6(3) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 0.5(3) . .
B3 O12 C30 C29 -179.5(2) . .
B3 O12 C30 C25 0.8(2) . .
C28 C29 C30 O12 179.8(2) . .
C28 C29 C30 C25 -0.5(3) . .
C26 C25 C30 O12 179.65(18) . .
O11 C25 C30 O12 0.0(2) . .
C26 C25 C30 C29 -0.1(3) . .
O11 C25 C30 C29 -179.69(18) . .
B4 O19 C31 C32 178.85(19) . .
B4 O19 C31 C36 -0.6(2) . .
O19 C31 C32 C33 178.86(18) . .
C36 C31 C32 C33 -1.7(3) . .
C31 C32 C33 C34 0.7(3) . .
C32 C33 C34 C35 0.6(3) . .
C33 C34 C35 C36 -1.0(3) . .
C34 C35 C36 O20 179.53(18) . .
C34 C35 C36 C31 0.0(3) . .
B4 O20 C36 C35 179.04(19) . .
B4 O20 C36 C31 -1.42(19) . .
C32 C31 C36 C35 1.4(3) . .
O19 C31 C36 C35 -179.10(17) . .
C32 C31 C36 O20 -178.18(17) . .
O19 C31 C36 O20 1.3(2) . .
B5 O21 C37 C38 178.8(2) . .
B5 O21 C37 C42 -2.2(2) . .
O21 C37 C38 C39 178.02(19) . .
C42 C37 C38 C39 -0.9(3) . .
C37 C38 C39 C40 0.0(3) . .
C38 C39 C40 C41 0.5(3) . .
C39 C40 C41 C42 -0.1(3) . .
C40 C41 C42 O22 -179.5(2) . .
C40 C41 C42 C37 -0.8(3) . .
B5 O22 C42 C41 179.2(2) . .
B5 O22 C42 C37 0.3(2) . .
O21 C37 C42 C41 -177.77(19) . .
C38 C37 C42 C41 1.3(3) . .
O21 C37 C42 O22 1.2(2) . .
C38 C37 C42 O22 -179.71(18) . .
B6 O23 C43 C44 -177.5(2) . .
B6 O23 C43 C48 2.3(2) . .
C48 C43 C44 C45 1.7(3) . .
O23 C43 C44 C45 -178.48(18) . .
C43 C44 C45 C46 0.1(3) . .
C44 C45 C46 C47 -1.4(4) . .
C45 C46 C47 C48 0.8(3) . .
B6 O24 C48 C47 -179.35(19) . .
B6 O24 C48 C43 0.0(2) . .
C46 C47 C48 O24 -179.82(18) . .
C46 C47 C48 C43 0.9(3) . .
C44 C43 C48 O24 178.40(17) . .
O23 C43 C48 O24 -1.5(2) . .
C44 C43 C48 C47 -2.2(3) . .
O23 C43 C48 C47 177.89(17) . .
C51 C49 C50 C52 -180.0(5) 2_566 .
C51 C49 C50 C51 0.5(7) 2_566 .
C52 C50 C51 C49 180.0(5) . 2_566
C49 C50 C51 C49 -0.4(6) . 2_566
C13 O7 B1 O8 2.90(19) . .
C13 O7 B1 O1 -124.44(16) . .
C13 O7 B1 O2 130.37(16) . .
C18 O8 B1 O7 -1.1(2) . .
C18 O8 B1 O1 124.93(17) . .
C18 O8 B1 O2 -130.63(16) . .
C1 O1 B1 O7 54.9(2) . .
Al1 O1 B1 O7 -127.15(14) . .
C1 O1 B1 O8 -68.4(2) . .
Al1 O1 B1 O8 109.51(15) . .
C1 O1 B1 O2 174.90(16) . .
Al1 O1 B1 O2 -7.14(12) . .
C2 O2 B1 O7 -84.2(2) . .
Al1 O2 B1 O7 123.92(15) . .
C2 O2 B1 O8 40.6(2) . .
Al1 O2 B1 O8 -111.31(14) . .
C2 O2 B1 O1 158.96(15) . .
Al1 O2 B1 O1 7.03(12) . .
C19 O9 B2 O10 4.7(2) . .
C19 O9 B2 O3 -122.10(17) . .
C19 O9 B2 O4 133.62(17) . .
C24 O10 B2 O9 -4.1(2) . .
C24 O10 B2 O3 122.87(16) . .
C24 O10 B2 O4 -133.24(17) . .
C3 O3 B2 O9 52.3(3) . .
Al1 O3 B2 O9 -122.39(15) . .
C3 O3 B2 O10 -71.5(2) . .
Al1 O3 B2 O10 113.80(15) . .
C3 O3 B2 O4 170.67(17) . .
Al1 O3 B2 O4 -4.04(13) . .
C4 O4 B2 O9 -81.9(2) . .
Al1 O4 B2 O9 121.44(16) . .
C4 O4 B2 O10 43.6(3) . .
Al1 O4 B2 O10 -113.00(16) . .
C4 O4 B2 O3 160.63(17) . .
Al1 O4 B2 O3 4.01(13) . .
C30 O12 B3 O11 -1.4(2) . .
C30 O12 B3 O5 126.70(17) . .
C30 O12 B3 O6 -128.40(17) . .
C25 O11 B3 O12 1.4(2) . .
C25 O11 B3 O5 -126.13(17) . .
C25 O11 B3 O6 129.34(16) . .
C5 O5 B3 O12 -75.8(2) . .
Al1 O5 B3 O12 118.36(15) . .
C5 O5 B3 O11 48.4(3) . .
Al1 O5 B3 O11 -117.43(15) . .
C5 O5 B3 O6 165.51(17) . .
Al1 O5 B3 O6 -0.31(13) . .
C6 O6 B3 O12 48.7(2) . .
Al1 O6 B3 O12 -117.38(15) . .
C6 O6 B3 O11 -75.3(2) . .
Al1 O6 B3 O11 118.64(15) . .
C6 O6 B3 O5 166.42(17) . .
Al1 O6 B3 O5 0.31(13) . .
C31 O19 B4 O20 -0.26(19) . .
C31 O19 B4 O13 -128.30(16) . .
C31 O19 B4 O14 125.57(16) . .
C36 O20 B4 O19 1.03(19) . .
C36 O20 B4 O13 128.43(16) . .
C36 O20 B4 O14 -126.64(15) . .
C7 O13 B4 O19 34.1(2) . .
Al2 O13 B4 O19 -124.52(14) . .
C7 O13 B4 O20 -90.1(2) . .
Al2 O13 B4 O20 111.34(15) . .
C7 O13 B4 O14 153.60(16) . .
Al2 O13 B4 O14 -4.97(12) . .
C8 O14 B4 O19 -85.0(2) . .
Al2 O14 B4 O19 123.17(14) . .
C8 O14 B4 O20 38.3(2) . .
Al2 O14 B4 O20 -113.51(14) . .
C8 O14 B4 O13 156.78(15) . .
Al2 O14 B4 O13 4.98(12) . .
C42 O22 B5 O21 -1.7(2) . .
C42 O22 B5 O16 125.11(17) . .
C42 O22 B5 O15 -130.03(17) . .
C37 O21 B5 O22 2.4(2) . .
C37 O21 B5 O16 -125.17(17) . .
C37 O21 B5 O15 130.81(17) . .
C10 O16 B5 O22 -62.0(2) . .
Al2 O16 B5 O22 119.97(15) . .
C10 O16 B5 O21 62.1(2) . .
Al2 O16 B5 O21 -115.98(15) . .
C10 O16 B5 O15 179.77(15) . .
Al2 O16 B5 O15 1.74(13) . .
C9 O15 B5 O22 38.3(2) . .
Al2 O15 B5 O22 -119.95(15) . .
C9 O15 B5 O21 -86.7(2) . .
Al2 O15 B5 O21 114.99(15) . .
C9 O15 B5 O16 156.56(16) . .
Al2 O15 B5 O16 -1.72(12) . .
C43 O23 B6 O24 -2.31(19) . .
C43 O23 B6 O17 -129.90(16) . .
C43 O23 B6 O18 125.32(16) . .
C48 O24 B6 O23 1.45(19) . .
C48 O24 B6 O17 130.34(16) . .
C48 O24 B6 O18 -125.87(16) . .
C11 O17 B6 O23 48.4(2) . .
Al2 O17 B6 O23 -119.61(14) . .
C11 O17 B6 O24 -76.4(2) . .
Al2 O17 B6 O24 115.59(14) . .
C11 O17 B6 O18 165.99(17) . .
Al2 O17 B6 O18 -1.99(12) . .
C12 O18 B6 O23 -56.4(2) . .
Al2 O18 B6 O23 121.09(14) . .
C12 O18 B6 O24 67.8(2) . .
Al2 O18 B6 O24 -114.72(15) . .
C12 O18 B6 O17 -175.51(16) . .
Al2 O18 B6 O17 1.98(12) . .
