# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al12
_database_code_depnum_ccdc_archive 'CCDC 2163632'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H156 Al12 O48'
_chemical_formula_sum            'C156 H156 Al12 O48'
_chemical_formula_weight         3122.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9026(6)
_cell_length_b                   17.4708(5)
_cell_length_c                   18.5727(3)
_cell_angle_alpha                100.822(2)
_cell_angle_beta                 92.904(2)
_cell_angle_gamma                101.735(3)
_cell_volume                     4630.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5160
_cell_measurement_theta_min      2.4340
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.428
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  75.00   0.50    0.79    --  104.12   0.00 -90.00   78
  2  ω    118.00 156.00   0.50    0.79    --  104.12   0.00 -90.00   76
  3  ω     92.00 178.00   0.50    0.79    --  104.12  15.00 -60.00  172
  4  ω    101.00 178.00   0.50    0.79    --  104.12  26.00  25.00  154
  5  ω     35.00 113.00   0.50    0.20    --   45.82  26.00  25.00  156
  6  ω    -24.00   1.00   0.50    0.20    --  -45.82  19.00-150.00   50
  7  ω    -67.00 -32.00   0.50    0.79    -- -104.00  61.00 -90.00   70
  8  ω    -62.00 -36.00   0.50    0.79    -- -104.00  61.00-120.00   52
  9  ω    -99.00 -39.00   0.50    0.79    -- -104.00  77.00 -60.00  120
 10  ω    -26.00   0.00   0.50    0.20    --  -45.82  26.00  25.00   52
 11  ω   -102.00 -61.00   0.50    0.79    -- -104.00  77.00 150.00   82
 12  ω    -73.00 -32.00   0.50    0.79    -- -104.00  77.00  60.00   82
 13  ω    -68.00 -36.00   0.50    0.79    -- -104.00  61.00  60.00   64
 14  ω   -108.00 -82.00   0.50    0.79    -- -104.00 110.00 -15.87   52
 15  ω    -94.00 -68.00   0.50    0.79    -- -104.00 125.00  90.00   52
 16  ω   -108.00 -71.00   0.50    0.79    -- -104.00 125.00  30.00   74
 17  ω    -68.00 -32.00   0.50    0.79    -- -104.00 125.00  30.00   72
 18  ω    -69.00 -42.00   0.50    0.79    -- -104.00 110.00 -15.87   54
 19  ω    -81.00 -35.00   0.50    0.79    -- -104.00 125.00 -90.00   92
 20  ω   -108.00 -31.00   0.50    0.79    -- -104.00 110.00 -55.48  154
 21  ω   -175.00-108.00   0.50    0.79    -- -104.00 -15.00 120.00  134
 22  ω   -174.00 -85.00   0.50    0.79    -- -104.00 -95.00  30.00  178
 23  ω   -172.00 -92.00   0.50    0.79    -- -104.00 -26.00-137.00  160
 24  ω   -115.00 -48.00   0.50    0.20    --  -45.82 -26.00-137.00  134
 25  ω     -9.00  27.00   0.50    0.20    --   45.82 -26.00-137.00   72
 26  ω    -19.00  55.00   0.50    0.20    --   45.82 -57.00-150.00  148
 27  ω    -23.00  61.00   0.50    0.20    --   45.82 -57.00 -30.00  168
 28  ω    -27.00  38.00   0.50    0.20    --   45.82 -38.00  90.00  130
 29  ω     35.00  66.00   0.50    0.79    --  104.12 -61.00  60.00   62
 30  ω     95.00 120.00   0.50    0.79    --  104.12-136.00  22.37   50
 31  ω     55.00 111.00   0.50    0.79    --  104.12-125.00 -60.00  112
 32  ω     66.00  91.00   0.50    0.79    --  104.12-136.00  22.37   50
 33  ω     59.00 111.00   0.50    0.79    --  104.12-125.00 120.00  104
 34  ω     34.00 112.00   0.50    0.79    --  104.12-125.00 150.00  156
 35  ω     34.00 103.00   0.50    0.79    --  104.12 -95.00 150.00  138
 36  ω     24.00  78.00   0.50    0.20    --   45.82-125.00 120.00  108
 37  ω     55.00  94.00   0.50    0.79    --  104.12 -95.00   0.00   78
 38  ω     80.00 108.00   0.50    0.79    --  104.12-111.00-143.94   56
 39  ω     32.00  78.00   0.50    0.79    --  104.12-111.00-143.94   92
 40  ω     36.00  85.00   0.50    0.79    --  104.12 -95.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1004191000
_diffrn_orient_matrix_UB_12      0.0282160000
_diffrn_orient_matrix_UB_13      -0.0161436000
_diffrn_orient_matrix_UB_21      -0.0080199000
_diffrn_orient_matrix_UB_22      0.0875315000
_diffrn_orient_matrix_UB_23      0.0236676000
_diffrn_orient_matrix_UB_31      0.0330929000
_diffrn_orient_matrix_UB_32      -0.0004546000
_diffrn_orient_matrix_UB_33      0.0798272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12883
_reflns_number_total             18569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         18569
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1948P)²+1.1618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2985
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C64 \\sim C62 \\sim C61 \\sim C67: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C71 \\sim C72 \\sim C75 \\sim C72 \\sim C71 \\sim C78: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C12) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Riding coordinates:
 C4(H4A,H4B,H4C)
3.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
  C63(H63), C66(H66), C65(H65), C64(H64), C67(H67), C70(H70), C73(H73),
 C74(H74), C76(H76), C75(H75), C78(H78), C77(H77)
3.d Fitted hexagon refined as free rotating group:
 C66(C65,C64,C62,C61,C67), C76(C75,C72,C71,C78,C77)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.53914(7) 0.20489(6) 0.87629(5) 0.0651(3) Uani 1 1 d . . . . .
Al2 Al 0.48009(7) 0.27160(6) 0.75714(5) 0.0657(3) Uani 1 1 d . . . . .
Al3 Al 0.48481(7) 0.41575(6) 0.70353(5) 0.0665(3) Uani 1 1 d . . . . .
Al4 Al 0.43421(7) 0.56785(6) 0.73122(5) 0.0651(3) Uani 1 1 d . . . . .
Al5 Al 0.34924(7) 0.66972(6) 0.83257(5) 0.0651(3) Uani 1 1 d . . . . .
Al6 Al 0.35991(7) 0.75671(6) 0.98171(5) 0.0635(3) Uani 1 1 d . . . . .
C1 C 0.6189(4) 0.1698(3) 0.7346(3) 0.1015(14) Uani 1 1 d . . . . .
H1A H 0.6761 0.1713 0.7616 0.152 Uiso 1 1 calc R U . . .
H1B H 0.6310 0.1939 0.6927 0.152 Uiso 1 1 calc R U . . .
H1C H 0.5862 0.1154 0.7183 0.152 Uiso 1 1 calc R U . . .
C2 C 0.4208(4) 0.3205(4) 0.9049(3) 0.1096(18) Uani 1 1 d . . . . .
H2A H 0.3622 0.2836 0.8961 0.164 Uiso 1 1 calc R U . . .
H2B H 0.4142 0.3702 0.8926 0.164 Uiso 1 1 calc R U . . .
H2C H 0.4428 0.3294 0.9559 0.164 Uiso 1 1 calc R U . . .
C3 C 0.3053(4) 0.3171(5) 0.7226(6) 0.161(3) Uani 1 1 d . . . . .
H3A H 0.2791 0.3622 0.7400 0.242 Uiso 1 1 calc R U . . .
H3B H 0.2799 0.2741 0.7461 0.242 Uiso 1 1 calc R U . . .
H3C H 0.2914 0.3004 0.6703 0.242 Uiso 1 1 calc R U . . .
C4 C 0.6561(6) 0.3821(6) 0.7597(8) 0.211(5) Uani 1 1 d . U . . .
H4A H 0.6745 0.3841 0.8105 0.317 Uiso 1 1 d R U . . .
H4B H 0.6802 0.4328 0.7474 0.317 Uiso 1 1 d R U . . .
H4C H 0.6795 0.3414 0.7291 0.317 Uiso 1 1 d R U . . .
C5 C 0.5358(7) 0.5203(5) 0.8487(3) 0.170(4) Uani 1 1 d . . . . .
H5A H 0.5407 0.4719 0.8644 0.256 Uiso 1 1 calc R U . . .
H5B H 0.5038 0.5505 0.8832 0.256 Uiso 1 1 calc R U . . .
H5C H 0.5963 0.5512 0.8464 0.256 Uiso 1 1 calc R U . . .
C6 C 0.3621(5) 0.4541(4) 0.5908(3) 0.118(2) Uani 1 1 d . . . . .
H6A H 0.4078 0.4757 0.5611 0.177 Uiso 1 1 calc R U . . .
H6B H 0.3107 0.4794 0.5887 0.177 Uiso 1 1 calc R U . . .
H6C H 0.3416 0.3977 0.5726 0.177 Uiso 1 1 calc R U . . .
C7 C 0.2417(5) 0.5114(4) 0.7579(5) 0.161(3) Uani 1 1 d . . . . .
H7A H 0.2184 0.4869 0.7973 0.241 Uiso 1 1 calc R U . . .
H7B H 0.2487 0.4709 0.7172 0.241 Uiso 1 1 calc R U . . .
H7C H 0.1994 0.5412 0.7425 0.241 Uiso 1 1 calc R U . . .
C8 C 0.5501(4) 0.7137(4) 0.8247(3) 0.119(2) Uani 1 1 d . . . . .
H8A H 0.5418 0.7676 0.8316 0.179 Uiso 1 1 calc R U . . .
H8B H 0.5914 0.7053 0.7875 0.179 Uiso 1 1 calc R U . . .
H8C H 0.5753 0.7046 0.8701 0.179 Uiso 1 1 calc R U . . .
C9 C 0.3888(5) 0.8471(3) 0.8613(3) 0.1109(18) Uani 1 1 d . . . . .
H9A H 0.3799 0.8889 0.9001 0.166 Uiso 1 1 calc R U . . .
H9B H 0.3440 0.8406 0.8204 0.166 Uiso 1 1 calc R U . . .
H9C H 0.4495 0.8609 0.8459 0.166 Uiso 1 1 calc R U . . .
C10 C 0.3432(5) 0.5845(3) 0.9538(3) 0.1168(19) Uani 1 1 d . . . . .
H10A H 0.3751 0.5891 1.0011 0.175 Uiso 1 1 calc R U . . .
H10B H 0.3586 0.5419 0.9194 0.175 Uiso 1 1 calc R U . . .
H10C H 0.2780 0.5734 0.9576 0.175 Uiso 1 1 calc R U . . .
C11 C 0.5520(4) 0.8488(4) 1.0006(3) 0.1120(18) Uani 1 1 d . . . . .
H11A H 0.5465 0.9021 1.0213 0.168 Uiso 1 1 calc R U . . .
H11B H 0.5446 0.8403 0.9479 0.168 Uiso 1 1 calc R U . . .
H11C H 0.6115 0.8415 1.0162 0.168 Uiso 1 1 calc R U . . .
C12 C 0.2735(7) 0.6913(8) 1.1040(5) 0.219(5) Uani 1 1 d . U . . .
H12A H 0.2909 0.6892 1.1539 0.329 Uiso 1 1 calc R U . . .
H12B H 0.2237 0.7185 1.1029 0.329 Uiso 1 1 calc R U . . .
H12C H 0.2542 0.6380 1.0754 0.329 Uiso 1 1 calc R U . . .
C13 C 0.4822(3) 0.2697(2) 0.60312(18) 0.0686(8) Uani 1 1 d . . . . .
C14 C 0.4891(3) 0.2268(2) 0.52635(17) 0.0679(8) Uani 1 1 d . . . . .
C15 C 0.4670(3) 0.2597(3) 0.4657(2) 0.0785(10) Uani 1 1 d . . . . .
H15 H 0.4472 0.3075 0.4732 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4748(3) 0.2212(3) 0.3966(2) 0.0816(11) Uani 1 1 d . . . . .
H16 H 0.4595 0.2429 0.3568 0.098 Uiso 1 1 calc R U . . .
C17 C 0.5056(3) 0.1491(2) 0.38358(19) 0.0743(9) Uani 1 1 d . . . . .
C18 C 0.5303(3) 0.1175(2) 0.44451(19) 0.0719(9) Uani 1 1 d . . . . .
C19 C 0.5197(3) 0.1577(2) 0.51592(18) 0.0711(9) Uani 1 1 d . . . . .
H19 H 0.5339 0.1366 0.5564 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5640(4) 0.0467(3) 0.4320(2) 0.0892(12) Uani 1 1 d . . . . .
H20 H 0.5809 0.0253 0.4715 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5720(4) 0.0094(3) 0.3613(3) 0.1015(15) Uani 1 1 d . . . . .
H21 H 0.5942 -0.0372 0.3536 0.122 Uiso 1 1 calc R U . . .
C22 C 0.5478(4) 0.0397(3) 0.3018(2) 0.1057(16) Uani 1 1 d . . . . .
H22 H 0.5536 0.0134 0.2544 0.127 Uiso 1 1 calc R U . . .
C23 C 0.5150(4) 0.1088(3) 0.3120(2) 0.0903(12) Uani 1 1 d . . . . .
H23 H 0.4990 0.1290 0.2715 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3655(3) 0.1329(2) 0.79187(19) 0.0708(9) Uani 1 1 d . . . . .
C25 C 0.2771(3) 0.0717(2) 0.7779(2) 0.0763(10) Uani 1 1 d . . . . .
C26 C 0.2104(4) 0.0748(4) 0.7230(3) 0.1090(16) Uani 1 1 d . . . . .
H26 H 0.2217 0.1144 0.6954 0.131 Uiso 1 1 calc R U . . .
C27 C 0.1291(5) 0.0200(5) 0.7099(4) 0.142(3) Uani 1 1 d . . . . .
H27 H 0.0846 0.0242 0.6748 0.171 Uiso 1 1 calc R U . . .
C28 C 0.1112(4) -0.0424(4) 0.7479(3) 0.1132(17) Uani 1 1 d . . . . .
C29 C 0.1773(4) -0.0457(3) 0.8027(3) 0.0957(13) Uani 1 1 d . . . . .
C30 C 0.2599(3) 0.0123(3) 0.8165(2) 0.0839(11) Uani 1 1 d . . . . .
H30 H 0.3039 0.0099 0.8529 0.101 Uiso 1 1 calc R U . . .
C31 C 0.0276(5) -0.1007(5) 0.7306(5) 0.147(3) Uani 1 1 d . . . . .
H31 H -0.0159 -0.0989 0.6935 0.176 Uiso 1 1 calc R U . . .
C32 C 0.0137(7) -0.1594(6) 0.7705(6) 0.173(4) Uani 1 1 d . . . . .
H32 H -0.0414 -0.1973 0.7614 0.208 Uiso 1 1 calc R U . . .
C33 C 0.0778(7) -0.1644(5) 0.8234(7) 0.185(4) Uani 1 1 d . . . . .
H33 H 0.0680 -0.2082 0.8460 0.222 Uiso 1 1 calc R U . . .
C34 C 0.1546(5) -0.1075(4) 0.8435(4) 0.138(2) Uani 1 1 d . . . . .
H34 H 0.1934 -0.1083 0.8841 0.165 Uiso 1 1 calc R U . . .
C35 C 0.1844(3) 0.6824(2) 0.9027(2) 0.0761(9) Uani 1 1 d . . . . .
C36 C 0.0831(3) 0.6544(3) 0.9025(3) 0.0968(14) Uani 1 1 d . . . . .
C37 C 0.0416(4) 0.6616(4) 0.9677(3) 0.1149(18) Uani 1 1 d . . . . .
H37 H 0.0785 0.6852 1.0114 0.138 Uiso 1 1 calc R U . . .
C38 C -0.0528(4) 0.6354(5) 0.9714(5) 0.135(2) Uani 1 1 d . . . . .
C39 C -0.1073(4) 0.6006(5) 0.9031(5) 0.142(3) Uani 1 1 d . . . . .
C40 C -0.0656(5) 0.5955(5) 0.8372(5) 0.165(4) Uani 1 1 d . . . . .
H40 H -0.1018 0.5737 0.7930 0.198 Uiso 1 1 calc R U . . .
C41 C 0.0273(4) 0.6217(4) 0.8361(4) 0.134(2) Uani 1 1 d . . . . .
H41 H 0.0535 0.6179 0.7915 0.160 Uiso 1 1 calc R U . . .
C42 C -0.2051(6) 0.5738(6) 0.9089(7) 0.188(4) Uani 1 1 d . . . . .
H42 H -0.2436 0.5494 0.8663 0.226 Uiso 1 1 calc R U . . .
C43 C -0.2416(7) 0.5831(7) 0.9734(7) 0.179(4) Uani 1 1 d . U . . .
H43 H -0.3046 0.5650 0.9742 0.214 Uiso 1 1 calc R U . . .
C44 C -0.1908(8) 0.6173(8) 1.0360(7) 0.199(4) Uani 1 1 d . U . . .
H44 H -0.2187 0.6267 1.0795 0.239 Uiso 1 1 calc R U . . .
C45 C -0.0941(6) 0.6393(8) 1.0369(6) 0.203(5) Uani 1 1 d . . . . .
H45 H -0.0580 0.6566 1.0816 0.243 Uiso 1 1 calc R U . . .
C46 C 0.3610(3) 0.9049(2) 1.0793(2) 0.0706(9) Uani 1 1 d . . . . .
C47 C 0.3249(3) 0.9795(3) 1.0987(2) 0.0778(10) Uani 1 1 d . . . . .
C48 C 0.3312(4) 1.0196(3) 1.1714(3) 0.1026(15) Uani 1 1 d . . . . .
H48 H 0.3596 1.0010 1.2083 0.123 Uiso 1 1 calc R U . . .
C49 C 0.2957(5) 1.0864(4) 1.1892(4) 0.122(2) Uani 1 1 d . . . . .
H49 H 0.3007 1.1123 1.2382 0.146 Uiso 1 1 calc R U . . .
C50 C 0.2533(4) 1.1162(3) 1.1372(4) 0.1108(17) Uani 1 1 d . . . . .
C51 C 0.2470(4) 1.0774(4) 1.0646(4) 0.1092(16) Uani 1 1 d . . . . .
C52 C 0.2815(4) 1.0065(3) 1.0463(3) 0.0992(14) Uani 1 1 d . . . . .
H52 H 0.2740 0.9786 0.9978 0.119 Uiso 1 1 calc R U . . .
C53 C 0.2044(7) 1.1069(6) 1.0092(6) 0.168(3) Uani 1 1 d . . . . .
H53 H 0.1986 1.0812 0.9600 0.201 Uiso 1 1 calc R U . . .
C54 C 0.1708(9) 1.1769(8) 1.0313(8) 0.203(5) Uani 1 1 d . . . . .
H54 H 0.1419 1.1972 0.9959 0.244 Uiso 1 1 calc R U . . .
C55 C 0.1797(8) 1.2148(6) 1.1017(8) 0.194(5) Uani 1 1 d . . . . .
H55 H 0.1594 1.2622 1.1138 0.232 Uiso 1 1 calc R U . . .
C56 C 0.2180(5) 1.1855(5) 1.1568(6) 0.149(3) Uani 1 1 d . . . . .
H56 H 0.2205 1.2108 1.2058 0.179 Uiso 1 1 calc R U . . .
C57 C 0.3350(3) 0.6731(2) 0.6792(2) 0.0736(9) Uani 1 1 d . . . . .
C58 C 0.2963(3) 0.7036(3) 0.6172(2) 0.0831(11) Uani 1 1 d . . . . .
C59 C 0.3044(4) 0.6694(4) 0.5444(3) 0.1025(15) Uani 1 1 d . . . . .
H59 H 0.3334 0.6267 0.5351 0.123 Uiso 1 1 calc R U . . .
C60 C 0.2717(5) 0.6958(5) 0.4872(3) 0.126(2) Uani 1 1 d . . . . .
H60 H 0.2791 0.6713 0.4395 0.151 Uiso 1 1 calc R U . . .
C63 C 0.2540(3) 0.7665(3) 0.6312(3) 0.1003(14) Uani 1 1 d . . . . .
H63 H 0.2471 0.7908 0.6790 0.120 Uiso 1 1 calc R U . . .
C66 C 0.1500(5) 0.8458(5) 0.4499(4) 0.208(5) Uani 1 1 d G U . . .
H66 H 0.1264 0.8634 0.4102 0.249 Uiso 1 1 calc R U . . .
C65 C 0.1412(5) 0.8831(4) 0.5214(4) 0.202(4) Uani 1 1 d G U . . .
H65 H 0.1117 0.9256 0.5295 0.243 Uiso 1 1 calc R U . . .
C64 C 0.1764(4) 0.8568(4) 0.5808(3) 0.165(3) Uani 1 1 d G U . . .
H64 H 0.1706 0.8818 0.6286 0.199 Uiso 1 1 calc R U . . .
C62 C 0.2205(3) 0.7933(3) 0.5687(3) 0.119(2) Uani 1 1 d G U . . .
C61 C 0.2293(3) 0.7560(3) 0.4972(3) 0.139(3) Uani 1 1 d G U . . .
C67 C 0.1940(4) 0.7823(4) 0.4378(2) 0.175(3) Uani 1 1 d G U . . .
H67 H 0.1999 0.7573 0.3900 0.210 Uiso 1 1 calc R U . . .
C68 C 0.6012(3) 0.5514(3) 0.6659(2) 0.0758(10) Uani 1 1 d . . . . .
C69 C 0.6907(3) 0.5886(3) 0.6414(3) 0.0978(14) Uani 1 1 d . . . . .
C70 C 0.7529(5) 0.5436(5) 0.6219(6) 0.192(5) Uani 1 1 d . . . . .
H70 H 0.7338 0.4886 0.6163 0.231 Uiso 1 1 calc R U . . .
C73 C 0.7984(7) 0.7027(6) 0.6206(5) 0.178(4) Uani 1 1 d . . . . .
H73 H 0.8131 0.7566 0.6188 0.213 Uiso 1 1 calc R U . . .
C74 C 0.7145(5) 0.6698(4) 0.6410(4) 0.125(2) Uani 1 1 d . . . . .
H74 H 0.6731 0.7020 0.6548 0.150 Uiso 1 1 calc R U . . .
C76 C 1.0215(4) 0.6425(6) 0.5859(5) 0.242(6) Uani 1 1 d G U . . .
H76 H 1.0811 0.6654 0.5779 0.291 Uiso 1 1 calc R U . . .
C75 C 0.9539(6) 0.6871(4) 0.5898(5) 0.234(5) Uani 1 1 d G U . . .
H75 H 0.9684 0.7400 0.5845 0.281 Uiso 1 1 calc R U . . .
C72 C 0.8647(5) 0.6527(4) 0.6018(4) 0.180(4) Uani 1 1 d G U . . .
C71 C 0.8430(4) 0.5737(4) 0.6098(4) 0.214(5) Uani 1 1 d G U . . .
C78 C 0.9106(7) 0.5291(4) 0.6058(5) 0.247(6) Uani 1 1 d G U . . .
H78 H 0.8961 0.4762 0.6112 0.297 Uiso 1 1 calc R U . . .
C77 C 0.9998(5) 0.5634(6) 0.5939(6) 0.283(7) Uani 1 1 d G U . . .
H77 H 1.0450 0.5336 0.5913 0.340 Uiso 1 1 calc R U . . .
O1 O 0.42251(18) 0.12969(16) 0.84306(13) 0.0731(6) Uani 1 1 d . . . . .
O2 O 0.37686(18) 0.18362(16) 0.75110(13) 0.0731(6) Uani 1 1 d . . . . .
O3 O 0.56499(18) 0.21243(16) 0.78056(12) 0.0705(6) Uani 1 1 d . . . . .
O4 O 0.48448(17) 0.28850(15) 0.86071(12) 0.0677(6) Uani 1 1 d . . . . .
O5 O 0.48222(19) 0.23097(15) 0.65348(13) 0.0735(6) Uani 1 1 d . . . . .
O6 O 0.4768(2) 0.34190(16) 0.61124(13) 0.0746(6) Uani 1 1 d . . . . .
O7 O 0.40244(17) 0.33860(15) 0.73958(13) 0.0692(6) Uani 1 1 d . . . . .
O8 O 0.56323(17) 0.36523(15) 0.74928(13) 0.0700(6) Uani 1 1 d . . . . .
O9 O 0.5870(2) 0.47840(17) 0.66646(15) 0.0818(7) Uani 1 1 d . . . . .
O10 O 0.54729(19) 0.59665(17) 0.68621(14) 0.0786(7) Uani 1 1 d . . . . .
O11 O 0.40116(17) 0.46859(15) 0.66582(12) 0.0697(6) Uani 1 1 d . . . . .
O12 O 0.48828(16) 0.50212(14) 0.78076(12) 0.0664(6) Uani 1 1 d . . . . .
O13 O 0.3799(2) 0.62018(17) 0.66325(13) 0.0778(7) Uani 1 1 d . . . . .
O14 O 0.3207(2) 0.70463(17) 0.74348(13) 0.0782(7) Uani 1 1 d . . . . .
O15 O 0.46571(16) 0.66119(14) 0.80295(12) 0.0663(6) Uani 1 1 d . . . . .
O16 O 0.32830(17) 0.56349(15) 0.78264(13) 0.0702(6) Uani 1 1 d . . . . .
O17 O 0.37856(17) 0.77474(14) 0.88705(12) 0.0655(5) Uani 1 1 d . . . . .
O18 O 0.21950(18) 0.65926(18) 0.84428(15) 0.0804(7) Uani 1 1 d . . . . .
O19 O 0.22763(17) 0.72565(17) 0.96012(14) 0.0756(6) Uani 1 1 d . . . . .
O20 O 0.36919(17) 0.65597(14) 0.92936(12) 0.0662(5) Uani 1 1 d . . . . .
O21 O 0.33816(19) 0.86252(16) 1.01595(13) 0.0733(6) Uani 1 1 d . . . . .
O22 O 0.4104(2) 0.88943(16) 1.12944(13) 0.0760(7) Uani 1 1 d . . . . .
O23 O 0.34948(16) 0.73284(15) 1.07424(12) 0.0675(6) Uani 1 1 d . . . . .
O24 O 0.48207(16) 0.79261(15) 1.02527(12) 0.0671(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Al2 2.8667(15) . ?
Al1 Al6 2.8621(14) 2_667 ?
Al1 O1 1.946(3) . ?
Al1 O3 1.861(2) . ?
Al1 O4 1.871(3) . ?
Al1 O22 1.933(3) 2_667 ?
Al1 O23 1.876(3) 2_667 ?
Al1 O24 1.865(2) 2_667 ?
Al2 Al3 2.8664(16) . ?
Al2 O2 1.923(3) . ?
Al2 O3 1.872(3) . ?
Al2 O4 1.886(2) . ?
Al2 O5 1.927(2) . ?
Al2 O7 1.863(3) . ?
Al2 O8 1.875(3) . ?
Al3 Al4 2.8699(15) . ?
Al3 O6 1.924(2) . ?
Al3 O7 1.877(3) . ?
Al3 O8 1.862(3) . ?
Al3 O9 1.924(3) . ?
Al3 O11 1.876(3) . ?
Al3 O12 1.867(2) . ?
Al4 Al5 2.8660(14) . ?
Al4 O10 1.936(3) . ?
Al4 O11 1.878(3) . ?
Al4 O12 1.874(3) . ?
Al4 O13 1.928(3) . ?
Al4 O15 1.861(2) . ?
Al4 O16 1.882(3) . ?
Al5 Al6 2.8781(13) . ?
Al5 O14 1.924(3) . ?
Al5 O15 1.873(3) . ?
Al5 O16 1.868(3) . ?
Al5 O17 1.874(2) . ?
Al5 O18 1.932(3) . ?
Al5 O20 1.875(2) . ?
Al6 Al1 2.8621(14) 2_667 ?
Al6 O17 1.868(2) . ?
Al6 O19 1.935(3) . ?
Al6 O20 1.879(3) . ?
Al6 O21 1.937(3) . ?
Al6 O23 1.850(2) . ?
Al6 O24 1.886(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O3 1.415(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 O4 1.418(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 O7 1.423(7) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 O8 1.351(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 O12 1.365(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 O11 1.439(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 O16 1.417(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 O15 1.388(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 O17 1.417(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 O20 1.396(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 O24 1.435(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 O23 1.412(9) . ?
C13 C14 1.500(4) . ?
C13 O5 1.253(5) . ?
C13 O6 1.262(4) . ?
C14 C15 1.410(5) . ?
C14 C19 1.360(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.411(6) . ?
C17 C18 1.412(6) . ?
C17 C23 1.410(5) . ?
C18 C19 1.412(5) . ?
C18 C20 1.413(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.495(6) . ?
C24 O1 1.260(5) . ?
C24 O2 1.261(5) . ?
C25 C26 1.404(7) . ?
C25 C30 1.361(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(9) . ?
C28 C29 1.397(8) . ?
C28 C31 1.419(9) . ?
C29 C30 1.403(7) . ?
C29 C34 1.428(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.364(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.362(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.339(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.488(6) . ?
C35 O18 1.262(5) . ?
C35 O19 1.247(5) . ?
C36 C37 1.384(8) . ?
C36 C41 1.406(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.399(8) . ?
C38 C39 1.429(11) . ?
C38 C45 1.388(11) . ?
C39 C40 1.396(11) . ?
C39 C42 1.454(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.336(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.322(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.411(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.498(6) . ?
C46 O21 1.256(4) . ?
C46 O22 1.260(5) . ?
C47 C48 1.390(6) . ?
C47 C52 1.349(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.365(9) . ?
C50 C51 1.380(8) . ?
C50 C56 1.410(9) . ?
C51 C52 1.427(7) . ?
C51 C53 1.411(10) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.414(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.338(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(14) . ?
C56 H56 0.9300 . ?
C57 C58 1.493(6) . ?
C57 O13 1.249(5) . ?
C57 O14 1.265(5) . ?
C58 C59 1.394(7) . ?
C58 C63 1.365(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.342(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.323(9) . ?
C63 H63 0.9300 . ?
C63 C62 1.434(6) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C67 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.493(6) . ?
C68 O9 1.252(5) . ?
C68 O10 1.260(5) . ?
C69 C70 1.353(9) . ?
C69 C74 1.392(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.386(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.370(10) . ?
C73 C72 1.460(13) . ?
C74 H74 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.3900 . ?
C76 C77 1.3900 . ?
C75 H75 0.9300 . ?
C75 C72 1.3900 . ?
C72 C71 1.3900 . ?
C71 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C77 1.3900 . ?
C77 H77 0.9300 . ?
O22 Al1 1.933(3) 2_667 ?
O23 Al1 1.876(3) 2_667 ?
O24 Al1 1.865(2) 2_667 ?

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
Al6 Al1 Al2 143.87(5) 2_667 . ?
O1 Al1 Al2 80.64(9) . . ?
O1 Al1 Al6 128.64(9) . 2_667 ?
O3 Al1 Al2 39.96(8) . . ?
O3 Al1 Al6 136.62(10) . 2_667 ?
O3 Al1 O1 92.59(12) . . ?
O3 Al1 O4 77.94(11) . . ?
O3 Al1 O22 91.70(11) . 2_667 ?
O3 Al1 O23 98.37(12) . 2_667 ?
O3 Al1 O24 174.72(13) . 2_667 ?
O4 Al1 Al2 40.47(7) . . ?
O4 Al1 Al6 110.79(8) . 2_667 ?
O4 Al1 O1 89.67(12) . . ?
O4 Al1 O22 168.05(11) . 2_667 ?
O4 Al1 O23 97.74(12) . 2_667 ?
O22 Al1 Al2 127.85(8) 2_667 . ?
O22 Al1 Al6 80.81(8) 2_667 2_667 ?
O22 Al1 O1 84.82(12) 2_667 . ?
O23 Al1 Al2 111.22(9) 2_667 . ?
O23 Al1 Al6 39.47(7) 2_667 2_667 ?
O23 Al1 O1 167.83(12) 2_667 . ?
O23 Al1 O22 89.57(12) 2_667 2_667 ?
O24 Al1 Al2 137.94(9) 2_667 . ?
O24 Al1 Al6 40.55(8) 2_667 2_667 ?
O24 Al1 O1 91.55(11) 2_667 . ?
O24 Al1 O4 98.82(11) 2_667 . ?
O24 Al1 O22 91.94(12) 2_667 2_667 ?
O24 Al1 O23 77.83(11) 2_667 2_667 ?
Al3 Al2 Al1 145.09(5) . . ?
O2 Al2 Al1 80.69(9) . . ?
O2 Al2 Al3 127.68(10) . . ?
O2 Al2 O5 84.96(12) . . ?
O3 Al2 Al1 39.70(7) . . ?
O3 Al2 Al3 136.90(10) . . ?
O3 Al2 O2 93.01(13) . . ?
O3 Al2 O4 77.30(10) . . ?
O3 Al2 O5 91.07(11) . . ?
O3 Al2 O8 98.64(12) . . ?
O4 Al2 Al1 40.07(8) . . ?
O4 Al2 Al3 112.43(9) . . ?
O4 Al2 O2 89.14(11) . . ?
O4 Al2 O5 166.68(13) . . ?
O5 Al2 Al1 126.87(10) . . ?
O5 Al2 Al3 80.50(9) . . ?
O7 Al2 Al1 138.51(8) . . ?
O7 Al2 Al3 40.14(8) . . ?
O7 Al2 O2 91.27(12) . . ?
O7 Al2 O3 174.75(12) . . ?
O7 Al2 O4 99.73(11) . . ?
O7 Al2 O5 92.34(12) . . ?
O7 Al2 O8 77.39(12) . . ?
O8 Al2 Al1 111.64(9) . . ?
O8 Al2 Al3 39.75(8) . . ?
O8 Al2 O2 167.26(13) . . ?
O8 Al2 O4 98.39(12) . . ?
O8 Al2 O5 89.68(12) . . ?
Al2 Al3 Al4 144.41(4) . . ?
O6 Al3 Al2 80.59(9) . . ?
O6 Al3 Al4 128.47(10) . . ?
O7 Al3 Al2 39.79(8) . . ?
O7 Al3 Al4 111.82(9) . . ?
O7 Al3 O6 89.86(12) . . ?
O7 Al3 O9 167.23(14) . . ?
O8 Al3 Al2 40.08(9) . . ?
O8 Al3 Al4 136.77(9) . . ?
O8 Al3 O6 92.30(12) . . ?
O8 Al3 O7 77.38(12) . . ?
O8 Al3 O9 91.15(13) . . ?
O8 Al3 O11 174.68(11) . . ?
O8 Al3 O12 98.14(11) . . ?
O9 Al3 Al2 127.58(11) . . ?
O9 Al3 Al4 80.38(10) . . ?
O9 Al3 O6 84.95(12) . . ?
O11 Al3 Al2 138.11(10) . . ?
O11 Al3 Al4 40.16(8) . . ?
O11 Al3 O6 92.09(11) . . ?
O11 Al3 O7 99.63(12) . . ?
O11 Al3 O9 92.23(13) . . ?
O12 Al3 Al2 111.12(9) . . ?
O12 Al3 Al4 40.01(8) . . ?
O12 Al3 O6 168.10(13) . . ?
O12 Al3 O7 97.96(11) . . ?
O12 Al3 O9 89.12(12) . . ?
O12 Al3 O11 77.82(11) . . ?
Al5 Al4 Al3 143.40(5) . . ?
O10 Al4 Al3 80.63(9) . . ?
O10 Al4 Al5 127.86(10) . . ?
O11 Al4 Al3 40.11(8) . . ?
O11 Al4 Al5 138.48(9) . . ?
O11 Al4 O10 91.85(12) . . ?
O11 Al4 O13 92.08(12) . . ?
O11 Al4 O16 99.69(12) . . ?
O12 Al4 Al3 39.81(7) . . ?
O12 Al4 Al5 110.02(8) . . ?
O12 Al4 O10 89.83(12) . . ?
O12 Al4 O11 77.59(11) . . ?
O12 Al4 O13 168.76(12) . . ?
O12 Al4 O16 96.64(12) . . ?
O13 Al4 Al3 129.02(9) . . ?
O13 Al4 Al5 80.64(9) . . ?
O13 Al4 O10 86.06(13) . . ?
O15 Al4 Al3 136.54(9) . . ?
O15 Al4 Al5 40.02(8) . . ?
O15 Al4 O10 91.16(11) . . ?
O15 Al4 O11 174.80(12) . . ?
O15 Al4 O12 98.18(11) . . ?
O15 Al4 O13 92.36(12) . . ?
O15 Al4 O16 77.66(11) . . ?
O16 Al4 Al3 110.93(9) . . ?
O16 Al4 Al5 39.99(8) . . ?
O16 Al4 O10 167.75(13) . . ?
O16 Al4 O13 89.38(13) . . ?
Al4 Al5 Al6 144.93(5) . . ?
O14 Al5 Al4 80.51(9) . . ?
O14 Al5 Al6 127.66(9) . . ?
O14 Al5 O18 84.83(13) . . ?
O15 Al5 Al4 39.72(7) . . ?
O15 Al5 Al6 111.90(8) . . ?
O15 Al5 O14 89.93(12) . . ?
O15 Al5 O17 99.27(11) . . ?
O15 Al5 O18 167.14(12) . . ?
O15 Al5 O20 97.65(12) . . ?
O16 Al5 Al4 40.32(8) . . ?
O16 Al5 Al6 138.08(9) . . ?
O16 Al5 O14 91.64(12) . . ?
O16 Al5 O15 77.69(11) . . ?
O16 Al5 O17 175.27(12) . . ?
O16 Al5 O18 90.69(12) . . ?
O16 Al5 O20 99.70(12) . . ?
O17 Al5 Al4 137.62(9) . . ?
O17 Al5 Al6 39.64(7) . . ?
O17 Al5 O14 91.97(12) . . ?
O17 Al5 O18 92.66(12) . . ?
O17 Al5 O20 77.01(11) . . ?
O18 Al5 Al4 127.55(9) . . ?
O18 Al5 Al6 80.44(8) . . ?
O20 Al5 Al4 111.64(9) . . ?
O20 Al5 Al6 40.01(8) . . ?
O20 Al5 O14 167.46(12) . . ?
O20 Al5 O18 89.67(12) . . ?
Al1 Al6 Al5 144.94(5) 2_667 . ?
O17 Al6 Al1 138.10(9) . 2_667 ?
O17 Al6 Al5 39.81(8) . . ?
O17 Al6 O19 92.89(12) . . ?
O17 Al6 O20 77.05(11) . . ?
O17 Al6 O21 92.77(11) . . ?
O17 Al6 O24 99.16(11) . . ?
O19 Al6 Al1 127.08(9) . 2_667 ?
O19 Al6 Al5 80.23(8) . . ?
O19 Al6 O21 84.68(12) . . ?
O20 Al6 Al1 111.46(9) . 2_667 ?
O20 Al6 Al5 39.88(8) . . ?
O20 Al6 O19 89.12(12) . . ?
O20 Al6 O21 167.82(12) . . ?
O20 Al6 O24 98.74(12) . . ?
O21 Al6 Al1 80.57(8) . 2_667 ?
O21 Al6 Al5 128.34(9) . . ?
O23 Al6 Al1 40.14(8) . 2_667 ?
O23 Al6 Al5 137.07(10) . . ?
O23 Al6 O17 174.59(12) . . ?
O23 Al6 O19 90.46(12) . . ?
O23 Al6 O20 98.77(12) . . ?
O23 Al6 O21 91.76(11) . . ?
O23 Al6 O24 77.94(11) . . ?
O24 Al6 Al1 40.00(7) . 2_667 ?
O24 Al6 Al5 112.55(8) . . ?
O24 Al6 O19 166.81(11) . . ?
O24 Al6 O21 89.38(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C2 H2A 109.5 . . ?
O4 C2 H2B 109.5 . . ?
O4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O8 C4 H4A 109.1 . . ?
O8 C4 H4B 109.6 . . ?
O8 C4 H4C 109.7 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O12 C5 H5A 109.5 . . ?
O12 C5 H5B 109.5 . . ?
O12 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C6 H6A 109.5 . . ?
O11 C6 H6B 109.5 . . ?
O11 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O16 C7 H7A 109.5 . . ?
O16 C7 H7B 109.5 . . ?
O16 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O15 C8 H8A 109.5 . . ?
O15 C8 H8B 109.5 . . ?
O15 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O17 C9 H9A 109.5 . . ?
O17 C9 H9B 109.5 . . ?
O17 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O20 C10 H10A 109.5 . . ?
O20 C10 H10B 109.5 . . ?
O20 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O24 C11 H11A 109.5 . . ?
O24 C11 H11B 109.5 . . ?
O24 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O23 C12 H12A 109.5 . . ?
O23 C12 H12B 109.5 . . ?
O23 C12 H12C 109.5 . . ?
O5 C13 C14 117.5(3) . . ?
O5 C13 O6 125.7(3) . . ?
O6 C13 C14 116.8(3) . . ?
C15 C14 C13 120.0(3) . . ?
C19 C14 C13 119.5(3) . . ?
C19 C14 C15 120.4(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 118.7(3) . . ?
C23 C17 C16 122.2(4) . . ?
C23 C17 C18 119.0(4) . . ?
C17 C18 C20 119.0(3) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 C20 122.3(4) . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C20 H20 120.0 . . ?
C21 C20 C18 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C17 C23 H23 119.8 . . ?
C22 C23 C17 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
O1 C24 C25 117.6(4) . . ?
O1 C24 O2 125.4(4) . . ?
O2 C24 C25 117.0(3) . . ?
C26 C25 C24 119.5(4) . . ?
C30 C25 C24 121.6(4) . . ?
C30 C25 C26 118.9(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.5(6) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 118.4(5) . . ?
C27 C28 C31 120.1(6) . . ?
C29 C28 C31 121.5(6) . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 C34 117.0(5) . . ?
C30 C29 C34 123.6(5) . . ?
C25 C30 C29 121.5(5) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C28 C31 H31 121.4 . . ?
C32 C31 C28 117.2(7) . . ?
C32 C31 H31 121.4 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(8) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(8) . . ?
C33 C34 H34 119.9 . . ?
O18 C35 C36 116.7(4) . . ?
O19 C35 C36 117.9(4) . . ?
O19 C35 O18 125.4(4) . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 C41 118.6(5) . . ?
C41 C36 C35 120.8(5) . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C38 123.4(6) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 116.6(7) . . ?
C45 C38 C37 123.5(8) . . ?
C45 C38 C39 119.8(7) . . ?
C38 C39 C42 115.2(8) . . ?
C40 C39 C38 119.8(6) . . ?
C40 C39 C42 125.0(8) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(7) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(7) . . ?
C40 C41 H41 120.1 . . ?
C39 C42 H42 118.9 . . ?
C43 C42 C39 122.2(10) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(10) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(11) . . ?
C45 C44 H44 120.0 . . ?
C38 C45 C44 120.3(10) . . ?
C38 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O21 C46 C47 118.0(4) . . ?
O21 C46 O22 125.7(4) . . ?
O22 C46 C47 116.3(3) . . ?
C48 C47 C46 120.6(4) . . ?
C52 C47 C46 120.5(4) . . ?
C52 C47 C48 118.8(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.1(5) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C51 118.3(5) . . ?
C49 C50 C56 121.0(7) . . ?
C51 C50 C56 120.6(7) . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 C53 120.0(6) . . ?
C53 C51 C52 120.5(6) . . ?
C47 C52 C51 120.7(5) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C51 C53 H53 121.3 . . ?
C51 C53 C54 117.5(10) . . ?
C54 C53 H53 121.3 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(10) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.7(9) . . ?
C56 C55 H55 119.2 . . ?
C50 C56 H56 120.8 . . ?
C55 C56 C50 118.5(9) . . ?
C55 C56 H56 120.8 . . ?
O13 C57 C58 117.4(4) . . ?
O13 C57 O14 125.8(4) . . ?
O14 C57 C58 116.7(4) . . ?
C59 C58 C57 120.6(5) . . ?
C63 C58 C57 120.3(4) . . ?
C63 C58 C59 119.1(5) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.5(7) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(7) . . ?
C61 C60 H60 119.3 . . ?
C58 C63 H63 121.6 . . ?
C58 C63 C62 116.9(5) . . ?
C62 C63 H63 121.6 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C62 C64 C65 120.0 . . ?
C62 C64 H64 120.0 . . ?
C64 C62 C63 118.5(5) . . ?
C61 C62 C63 121.5(5) . . ?
C61 C62 C64 120.0 . . ?
C60 C61 C62 118.8(5) . . ?
C60 C61 C67 121.2(5) . . ?
C62 C61 C67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C61 C67 C66 120.0 . . ?
C61 C67 H67 120.0 . . ?
O9 C68 C69 117.3(4) . . ?
O9 C68 O10 125.5(4) . . ?
O10 C68 C69 117.2(4) . . ?
C70 C69 C68 119.8(5) . . ?
C70 C69 C74 118.3(6) . . ?
C74 C69 C68 121.8(5) . . ?
C69 C70 H70 117.7 . . ?
C69 C70 C71 124.7(7) . . ?
C71 C70 H70 117.7 . . ?
C74 C73 H73 120.2 . . ?
C74 C73 C72 119.7(8) . . ?
C72 C73 H73 120.2 . . ?
C69 C74 H74 119.8 . . ?
C73 C74 C69 120.5(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C72 C75 C76 120.0 . . ?
C72 C75 H75 120.0 . . ?
C75 C72 C73 120.2(6) . . ?
C75 C72 C71 120.0 . . ?
C71 C72 C73 118.7(6) . . ?
C70 C71 C72 116.8(7) . . ?
C70 C71 C78 123.2(7) . . ?
C72 C71 C78 120.0 . . ?
C71 C78 H78 120.0 . . ?
C77 C78 C71 120.0 . . ?
C77 C78 H78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C24 O1 Al1 126.1(3) . . ?
C24 O2 Al2 127.2(2) . . ?
Al1 O3 Al2 100.34(11) . . ?
C1 O3 Al1 128.2(3) . . ?
C1 O3 Al2 130.1(3) . . ?
Al1 O4 Al2 99.46(11) . . ?
C2 O4 Al1 125.8(3) . . ?
C2 O4 Al2 126.0(3) . . ?
C13 O5 Al2 126.5(2) . . ?
C13 O6 Al3 126.1(2) . . ?
Al2 O7 Al3 100.07(12) . . ?
C3 O7 Al2 127.1(3) . . ?
C3 O7 Al3 126.3(3) . . ?
Al3 O8 Al2 100.17(12) . . ?
C4 O8 Al2 128.6(5) . . ?
C4 O8 Al3 129.9(5) . . ?
C68 O9 Al3 127.2(3) . . ?
C68 O10 Al4 126.1(3) . . ?
Al3 O11 Al4 99.73(12) . . ?
C6 O11 Al3 126.7(3) . . ?
C6 O11 Al4 126.4(3) . . ?
Al3 O12 Al4 100.18(11) . . ?
C5 O12 Al3 129.1(3) . . ?
C5 O12 Al4 129.1(3) . . ?
C57 O13 Al4 126.4(2) . . ?
C57 O14 Al5 126.1(3) . . ?
Al4 O15 Al5 100.26(12) . . ?
C8 O15 Al4 130.4(3) . . ?
C8 O15 Al5 129.2(3) . . ?
Al5 O16 Al4 99.69(12) . . ?
C7 O16 Al4 125.2(3) . . ?
C7 O16 Al5 126.8(3) . . ?
Al6 O17 Al5 100.55(12) . . ?
C9 O17 Al5 128.7(2) . . ?
C9 O17 Al6 129.0(2) . . ?
C35 O18 Al5 126.4(3) . . ?
C35 O19 Al6 126.9(2) . . ?
Al5 O20 Al6 100.11(12) . . ?
C10 O20 Al5 125.7(3) . . ?
C10 O20 Al6 124.8(3) . . ?
C46 O21 Al6 126.3(3) . . ?
C46 O22 Al1 126.2(2) . 2_667 ?
Al6 O23 Al1 100.39(12) . 2_667 ?
C12 O23 Al1 128.5(4) . 2_667 ?
C12 O23 Al6 130.3(4) . . ?
Al1 O24 Al6 99.45(11) 2_667 . ?
C11 O24 Al1 124.2(3) . 2_667 ?
C11 O24 Al6 124.9(3) . . ?

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
Al1 Al2 O3 C1 167.3(5) . . . . ?
Al1 Al2 O4 C2 -148.8(5) . . . . ?
Al1 Al2 O7 Al3 125.40(11) . . . . ?
Al1 Al2 O7 C3 -82.1(6) . . . . ?
Al1 Al2 O8 Al3 -154.52(7) . . . . ?
Al1 Al2 O8 C4 37.7(8) . . . . ?
Al1 Al6 O17 Al5 125.26(11) 2_667 . . . ?
Al1 Al6 O17 C9 -68.8(5) 2_667 . . . ?
Al1 Al6 O20 Al5 -154.33(8) 2_667 . . . ?
Al1 Al6 O20 C10 57.9(4) 2_667 . . . ?
Al1 Al6 O23 C12 170.0(8) 2_667 . . . ?
Al1 Al6 O24 C11 -144.3(4) 2_667 . . . ?
Al2 Al1 O3 C1 -167.7(5) . . . . ?
Al2 Al1 O4 C2 148.9(4) . . . . ?
Al2 Al3 O7 C3 -152.8(6) . . . . ?
Al2 Al3 O8 C4 167.5(8) . . . . ?
Al2 Al3 O11 Al4 124.56(11) . . . . ?
Al2 Al3 O11 C6 -83.9(4) . . . . ?
Al2 Al3 O12 Al4 -153.61(8) . . . . ?
Al2 Al3 O12 C5 39.9(7) . . . . ?
Al3 Al2 O3 Al1 126.28(10) . . . . ?
Al3 Al2 O3 C1 -66.4(4) . . . . ?
Al3 Al2 O4 Al1 -152.57(8) . . . . ?
Al3 Al2 O4 C2 58.6(4) . . . . ?
Al3 Al2 O7 C3 152.5(6) . . . . ?
Al3 Al2 O8 C4 -167.8(8) . . . . ?
Al3 Al4 O11 C6 -151.7(5) . . . . ?
Al3 Al4 O12 C5 166.5(7) . . . . ?
Al3 Al4 O15 Al5 -123.94(11) . . . . ?
Al3 Al4 O15 C8 60.8(5) . . . . ?
Al3 Al4 O16 Al5 151.84(8) . . . . ?
Al3 Al4 O16 C7 -58.4(6) . . . . ?
Al4 Al3 O7 Al2 -152.62(8) . . . . ?
Al4 Al3 O7 C3 54.6(6) . . . . ?
Al4 Al3 O8 Al2 125.44(11) . . . . ?
Al4 Al3 O8 C4 -67.0(8) . . . . ?
Al4 Al3 O11 C6 151.6(5) . . . . ?
Al4 Al3 O12 C5 -166.5(7) . . . . ?
Al4 Al5 O15 C8 175.4(5) . . . . ?
Al4 Al5 O16 C7 -149.1(6) . . . . ?
Al4 Al5 O17 Al6 -125.49(11) . . . . ?
Al4 Al5 O17 C9 68.5(5) . . . . ?
Al4 Al5 O20 Al6 153.76(8) . . . . ?
Al4 Al5 O20 C10 -58.8(4) . . . . ?
Al5 Al4 O11 Al3 -122.62(12) . . . . ?
Al5 Al4 O11 C6 85.7(4) . . . . ?
Al5 Al4 O12 Al3 153.83(8) . . . . ?
Al5 Al4 O12 C5 -39.7(7) . . . . ?
Al5 Al4 O15 C8 -175.3(5) . . . . ?
Al5 Al4 O16 C7 149.8(6) . . . . ?
Al5 Al6 O17 C9 165.9(5) . . . . ?
Al5 Al6 O20 C10 -147.8(5) . . . . ?
Al5 Al6 O23 Al1 126.13(11) . . . 2_667 ?
Al5 Al6 O23 C12 -63.9(8) . . . . ?
Al5 Al6 O24 Al1 -152.15(8) . . . 2_667 ?
Al5 Al6 O24 C11 63.6(4) . . . . ?
Al6 Al1 O3 Al2 -124.62(11) 2_667 . . . ?
Al6 Al1 O3 C1 67.7(4) 2_667 . . . ?
Al6 Al1 O4 Al2 152.38(8) 2_667 . . . ?
Al6 Al1 O4 C2 -58.7(4) 2_667 . . . ?
Al6 Al5 O15 Al4 153.71(8) . . . . ?
Al6 Al5 O15 C8 -30.9(5) . . . . ?
Al6 Al5 O16 Al4 -125.52(11) . . . . ?
Al6 Al5 O16 C7 85.4(6) . . . . ?
Al6 Al5 O17 C9 -166.0(5) . . . . ?
Al6 Al5 O20 C10 147.4(5) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C13 C14 C19 C18 -177.6(4) . . . . ?
C14 C13 O5 Al2 176.9(2) . . . . ?
C14 C13 O6 Al3 -170.6(2) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C15 C16 C17 C23 -179.3(5) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
C16 C17 C18 C20 -177.9(4) . . . . ?
C16 C17 C23 C22 178.1(5) . . . . ?
C17 C18 C19 C14 -2.0(6) . . . . ?
C17 C18 C20 C21 -0.3(7) . . . . ?
C18 C17 C23 C22 0.0(7) . . . . ?
C18 C20 C21 C22 0.1(8) . . . . ?
C19 C14 C15 C16 1.3(6) . . . . ?
C19 C18 C20 C21 179.2(5) . . . . ?
C20 C18 C19 C14 178.4(4) . . . . ?
C20 C21 C22 C23 0.2(9) . . . . ?
C21 C22 C23 C17 -0.2(8) . . . . ?
C23 C17 C18 C19 -179.3(4) . . . . ?
C23 C17 C18 C20 0.3(6) . . . . ?
C24 C25 C26 C27 -179.4(6) . . . . ?
C24 C25 C30 C29 -179.3(4) . . . . ?
C25 C24 O1 Al1 -176.5(2) . . . . ?
C25 C24 O2 Al2 177.6(2) . . . . ?
C25 C26 C27 C28 -2.8(12) . . . . ?
C26 C25 C30 C29 -0.1(7) . . . . ?
C26 C27 C28 C29 2.9(12) . . . . ?
C26 C27 C28 C31 -177.1(8) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C27 C28 C29 C34 176.5(7) . . . . ?
C27 C28 C31 C32 -179.0(9) . . . . ?
C28 C29 C30 C25 0.2(8) . . . . ?
C28 C29 C34 C33 7.3(12) . . . . ?
C28 C31 C32 C33 -2.1(16) . . . . ?
C29 C28 C31 C32 1.0(13) . . . . ?
C30 C25 C26 C27 1.3(9) . . . . ?
C30 C29 C34 C33 -174.7(8) . . . . ?
C31 C28 C29 C30 178.4(6) . . . . ?
C31 C28 C29 C34 -3.6(10) . . . . ?
C31 C32 C33 C34 6.1(19) . . . . ?
C32 C33 C34 C29 -8.7(17) . . . . ?
C34 C29 C30 C25 -177.7(6) . . . . ?
C35 C36 C37 C38 -179.0(6) . . . . ?
C35 C36 C41 C40 179.3(7) . . . . ?
C36 C35 O18 Al5 -168.7(3) . . . . ?
C36 C35 O19 Al6 169.5(3) . . . . ?
C36 C37 C38 C39 -1.0(12) . . . . ?
C36 C37 C38 C45 177.0(9) . . . . ?
C37 C36 C41 C40 -2.2(11) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C37 C38 C39 C42 179.9(8) . . . . ?
C37 C38 C45 C44 175.2(10) . . . . ?
C38 C39 C40 C41 1.2(14) . . . . ?
C38 C39 C42 C43 1.7(15) . . . . ?
C39 C38 C45 C44 -6.9(17) . . . . ?
C39 C40 C41 C36 0.3(14) . . . . ?
C39 C42 C43 C44 0(2) . . . . ?
C40 C39 C42 C43 -177.4(11) . . . . ?
C41 C36 C37 C38 2.5(11) . . . . ?
C42 C39 C40 C41 -179.7(9) . . . . ?
C42 C43 C44 C45 -5(2) . . . . ?
C43 C44 C45 C38 9(2) . . . . ?
C45 C38 C39 C40 -179.0(10) . . . . ?
C45 C38 C39 C42 1.8(14) . . . . ?
C46 C47 C48 C49 -178.1(5) . . . . ?
C46 C47 C52 C51 180.0(5) . . . . ?
C47 C46 O21 Al6 -170.4(3) . . . . ?
C47 C46 O22 Al1 176.0(3) . . . 2_667 ?
C47 C48 C49 C50 0.0(10) . . . . ?
C48 C47 C52 C51 3.4(8) . . . . ?
C48 C49 C50 C51 -0.4(10) . . . . ?
C48 C49 C50 C56 -179.5(7) . . . . ?
C49 C50 C51 C52 2.2(9) . . . . ?
C49 C50 C51 C53 -179.4(7) . . . . ?
C49 C50 C56 C55 177.1(8) . . . . ?
C50 C51 C52 C47 -3.8(9) . . . . ?
C50 C51 C53 C54 1.0(13) . . . . ?
C51 C50 C56 C55 -2.0(12) . . . . ?
C51 C53 C54 C55 0.7(19) . . . . ?
C52 C47 C48 C49 -1.5(8) . . . . ?
C52 C51 C53 C54 179.3(9) . . . . ?
C53 C51 C52 C47 177.9(7) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C54 C55 C56 C50 3.7(17) . . . . ?
C56 C50 C51 C52 -178.7(6) . . . . ?
C56 C50 C51 C53 -0.3(10) . . . . ?
C57 C58 C59 C60 -179.0(5) . . . . ?
C57 C58 C63 C62 178.7(4) . . . . ?
C58 C57 O13 Al4 -178.0(3) . . . . ?
C58 C57 O14 Al5 172.3(3) . . . . ?
C58 C59 C60 C61 -0.5(9) . . . . ?
C58 C63 C62 C64 179.6(4) . . . . ?
C58 C63 C62 C61 1.2(6) . . . . ?
C59 C58 C63 C62 -0.2(7) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
C59 C60 C61 C67 -178.8(5) . . . . ?
C60 C61 C67 C66 -179.8(6) . . . . ?
C63 C58 C59 C60 -0.2(8) . . . . ?
C63 C62 C61 C60 -1.8(6) . . . . ?
C63 C62 C61 C67 178.4(5) . . . . ?
C66 C65 C64 C62 0.0 . . . . ?
C65 C66 C67 C61 0.0 . . . . ?
C65 C64 C62 C63 -178.5(4) . . . . ?
C65 C64 C62 C61 0.0 . . . . ?
C64 C62 C61 C60 179.8(6) . . . . ?
C64 C62 C61 C67 0.0 . . . . ?
C62 C61 C67 C66 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C68 C69 C70 C71 -169.1(9) . . . . ?
C68 C69 C74 C73 177.7(7) . . . . ?
C69 C68 O9 Al3 173.7(3) . . . . ?
C69 C68 O10 Al4 -172.3(3) . . . . ?
C69 C70 C71 C72 -14.2(14) . . . . ?
C69 C70 C71 C78 165.4(8) . . . . ?
C70 C69 C74 C73 0.8(11) . . . . ?
C70 C71 C78 C77 -179.6(9) . . . . ?
C73 C72 C71 C70 11.8(10) . . . . ?
C73 C72 C71 C78 -167.8(9) . . . . ?
C74 C69 C70 C71 7.9(15) . . . . ?
C74 C73 C72 C75 -172.0(7) . . . . ?
C74 C73 C72 C71 -4.2(12) . . . . ?
C76 C75 C72 C73 167.7(9) . . . . ?
C76 C75 C72 C71 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C72 C71 C70 179.7(9) . . . . ?
C75 C72 C71 C78 0.0 . . . . ?
C72 C73 C74 C69 -2.3(13) . . . . ?
C72 C71 C78 C77 0.0 . . . . ?
C71 C78 C77 C76 0.0 . . . . ?
C77 C76 C75 C72 0.0 . . . . ?
O1 Al1 O3 Al2 72.09(14) . . . . ?
O1 Al1 O3 C1 -95.6(4) . . . . ?
O1 Al1 O4 Al2 -75.88(12) . . . . ?
O1 Al1 O4 C2 73.0(4) . . . . ?
O1 C24 C25 C26 177.9(4) . . . . ?
O1 C24 C25 C30 -2.9(5) . . . . ?
O1 C24 O2 Al2 -2.6(5) . . . . ?
O2 Al2 O3 Al1 -71.52(13) . . . . ?
O2 Al2 O3 C1 95.8(4) . . . . ?
O2 Al2 O4 Al1 76.50(13) . . . . ?
O2 Al2 O4 C2 -72.3(4) . . . . ?
O2 Al2 O7 Al3 -157.26(12) . . . . ?
O2 Al2 O7 C3 -4.8(5) . . . . ?
O2 Al2 O8 Al3 10.5(6) . . . . ?
O2 Al2 O8 C4 -157.3(9) . . . . ?
O2 C24 C25 C26 -2.3(6) . . . . ?
O2 C24 C25 C30 176.9(4) . . . . ?
O2 C24 O1 Al1 3.7(5) . . . . ?
O3 Al1 O4 Al2 16.84(12) . . . . ?
O3 Al1 O4 C2 165.7(4) . . . . ?
O3 Al2 O4 Al1 -16.78(12) . . . . ?
O3 Al2 O4 C2 -165.6(4) . . . . ?
O3 Al2 O8 Al3 166.47(10) . . . . ?
O3 Al2 O8 C4 -1.3(8) . . . . ?
O4 Al1 O3 Al2 -17.02(12) . . . . ?
O4 Al1 O3 C1 175.3(4) . . . . ?
O4 Al2 O3 Al1 16.92(12) . . . . ?
O4 Al2 O3 C1 -175.8(4) . . . . ?
O4 Al2 O7 Al3 113.40(12) . . . . ?
O4 Al2 O7 C3 -94.1(5) . . . . ?
O4 Al2 O8 Al3 -115.20(12) . . . . ?
O4 Al2 O8 C4 77.0(8) . . . . ?
O5 Al2 O3 Al1 -156.53(14) . . . . ?
O5 Al2 O3 C1 10.8(4) . . . . ?
O5 Al2 O4 Al1 12.9(6) . . . . ?
O5 Al2 O4 C2 -135.9(6) . . . . ?
O5 Al2 O7 Al3 -72.25(13) . . . . ?
O5 Al2 O7 C3 80.2(6) . . . . ?
O5 Al2 O8 Al3 75.44(12) . . . . ?
O5 Al2 O8 C4 -92.3(8) . . . . ?
O5 C13 C14 C15 164.5(4) . . . . ?
O5 C13 C14 C19 -17.8(5) . . . . ?
O5 C13 O6 Al3 9.5(6) . . . . ?
O6 Al3 O7 Al2 75.37(13) . . . . ?
O6 Al3 O7 C3 -77.4(6) . . . . ?
O6 Al3 O8 Al2 -72.43(13) . . . . ?
O6 Al3 O8 C4 95.1(8) . . . . ?
O6 Al3 O11 Al4 -157.24(13) . . . . ?
O6 Al3 O11 C6 -5.7(4) . . . . ?
O6 Al3 O12 Al4 16.0(7) . . . . ?
O6 Al3 O12 C5 -150.5(8) . . . . ?
O6 C13 C14 C15 -15.4(5) . . . . ?
O6 C13 C14 C19 162.2(4) . . . . ?
O6 C13 O5 Al2 -3.2(6) . . . . ?
O7 Al2 O4 Al1 167.64(12) . . . . ?
O7 Al2 O4 C2 18.8(4) . . . . ?
O7 Al2 O8 Al3 -17.03(11) . . . . ?
O7 Al2 O8 C4 175.2(8) . . . . ?
O7 Al3 O8 Al2 16.91(11) . . . . ?
O7 Al3 O8 C4 -175.5(8) . . . . ?
O7 Al3 O11 Al4 112.55(12) . . . . ?
O7 Al3 O11 C6 -95.9(4) . . . . ?
O7 Al3 O12 Al4 -114.66(13) . . . . ?
O7 Al3 O12 C5 78.9(7) . . . . ?
O8 Al2 O3 Al1 113.64(13) . . . . ?
O8 Al2 O3 C1 -79.0(4) . . . . ?
O8 Al2 O4 Al1 -113.82(13) . . . . ?
O8 Al2 O4 C2 97.4(4) . . . . ?
O8 Al2 O7 Al3 16.89(11) . . . . ?
O8 Al2 O7 C3 169.4(6) . . . . ?
O8 Al3 O7 Al2 -17.01(11) . . . . ?
O8 Al3 O7 C3 -169.8(6) . . . . ?
O8 Al3 O12 Al4 167.05(12) . . . . ?
O8 Al3 O12 C5 0.6(7) . . . . ?
O9 Al3 O7 Al2 9.5(6) . . . . ?
O9 Al3 O7 C3 -143.3(7) . . . . ?
O9 Al3 O8 Al2 -157.42(12) . . . . ?
O9 Al3 O8 C4 10.1(8) . . . . ?
O9 Al3 O11 Al4 -72.21(13) . . . . ?
O9 Al3 O11 C6 79.4(4) . . . . ?
O9 Al3 O12 Al4 76.01(14) . . . . ?
O9 Al3 O12 C5 -90.5(7) . . . . ?
O9 C68 C69 C70 -1.0(9) . . . . ?
O9 C68 C69 C74 -177.9(5) . . . . ?
O9 C68 O10 Al4 5.7(6) . . . . ?
O10 Al4 O11 Al3 73.07(13) . . . . ?
O10 Al4 O11 C6 -78.6(4) . . . . ?
O10 Al4 O12 Al3 -75.47(13) . . . . ?
O10 Al4 O12 C5 91.0(6) . . . . ?
O10 Al4 O15 Al5 158.51(13) . . . . ?
O10 Al4 O15 C8 -16.8(5) . . . . ?
O10 Al4 O16 Al5 -8.0(7) . . . . ?
O10 Al4 O16 C7 141.7(7) . . . . ?
O10 C68 C69 C70 177.2(7) . . . . ?
O10 C68 C69 C74 0.4(7) . . . . ?
O10 C68 O9 Al3 -4.3(6) . . . . ?
O11 Al3 O7 Al2 167.47(11) . . . . ?
O11 Al3 O7 C3 14.7(6) . . . . ?
O11 Al3 O12 Al4 -16.46(12) . . . . ?
O11 Al3 O12 C5 177.1(7) . . . . ?
O11 Al4 O12 Al3 16.46(12) . . . . ?
O11 Al4 O12 C5 -177.1(7) . . . . ?
O11 Al4 O16 Al5 -168.10(12) . . . . ?
O11 Al4 O16 C7 -18.3(6) . . . . ?
O12 Al3 O7 Al2 -113.62(12) . . . . ?
O12 Al3 O7 C3 93.6(6) . . . . ?
O12 Al3 O8 Al2 113.30(12) . . . . ?
O12 Al3 O8 C4 -79.2(8) . . . . ?
O12 Al3 O11 Al4 16.41(12) . . . . ?
O12 Al3 O11 C6 168.0(4) . . . . ?
O12 Al4 O11 Al3 -16.35(11) . . . . ?
O12 Al4 O11 C6 -168.0(4) . . . . ?
O12 Al4 O15 Al5 -111.50(12) . . . . ?
O12 Al4 O15 C8 73.2(5) . . . . ?
O12 Al4 O16 Al5 113.42(12) . . . . ?
O12 Al4 O16 C7 -96.8(5) . . . . ?
O13 Al4 O11 Al3 159.19(13) . . . . ?
O13 Al4 O11 C6 7.5(4) . . . . ?
O13 Al4 O12 Al3 -7.0(7) . . . . ?
O13 Al4 O12 C5 159.4(8) . . . . ?
O13 Al4 O15 Al5 72.41(14) . . . . ?
O13 Al4 O15 C8 -102.9(5) . . . . ?
O13 Al4 O16 Al5 -76.10(13) . . . . ?
O13 Al4 O16 C7 73.7(5) . . . . ?
O13 C57 C58 C59 4.9(6) . . . . ?
O13 C57 C58 C63 -173.9(4) . . . . ?
O13 C57 O14 Al5 -9.2(6) . . . . ?
O14 Al5 O15 Al4 -75.14(13) . . . . ?
O14 Al5 O15 C8 100.3(5) . . . . ?
O14 Al5 O16 Al4 73.23(14) . . . . ?
O14 Al5 O16 C7 -75.9(5) . . . . ?
O14 Al5 O17 Al6 156.45(13) . . . . ?
O14 Al5 O17 C9 -9.5(4) . . . . ?
O14 Al5 O20 Al6 -11.6(7) . . . . ?
O14 Al5 O20 C10 135.8(7) . . . . ?
O14 C57 C58 C59 -176.5(4) . . . . ?
O14 C57 C58 C63 4.7(6) . . . . ?
O14 C57 O13 Al4 3.5(6) . . . . ?
O15 Al4 O12 Al3 -166.61(11) . . . . ?
O15 Al4 O12 C5 -0.1(7) . . . . ?
O15 Al4 O16 Al5 16.46(12) . . . . ?
O15 Al4 O16 C7 166.2(6) . . . . ?
O15 Al5 O16 Al4 -16.35(12) . . . . ?
O15 Al5 O16 C7 -165.4(5) . . . . ?
O15 Al5 O17 Al6 -113.29(12) . . . . ?
O15 Al5 O17 C9 80.7(4) . . . . ?
O15 Al5 O20 Al6 115.17(12) . . . . ?
O15 Al5 O20 C10 -97.4(4) . . . . ?
O16 Al4 O11 Al3 -111.09(13) . . . . ?
O16 Al4 O11 C6 97.2(4) . . . . ?
O16 Al4 O12 Al3 114.96(12) . . . . ?
O16 Al4 O12 C5 -78.6(6) . . . . ?
O16 Al4 O15 Al5 -16.44(12) . . . . ?
O16 Al4 O15 C8 168.2(5) . . . . ?
O16 Al5 O15 Al4 16.56(12) . . . . ?
O16 Al5 O15 C8 -168.1(5) . . . . ?
O16 Al5 O20 Al6 -166.09(12) . . . . ?
O16 Al5 O20 C10 -18.7(4) . . . . ?
O17 Al5 O15 Al4 -167.12(11) . . . . ?
O17 Al5 O15 C8 8.3(5) . . . . ?
O17 Al5 O20 Al6 17.37(11) . . . . ?
O17 Al5 O20 C10 164.8(4) . . . . ?
O17 Al6 O20 Al5 -17.43(11) . . . . ?
O17 Al6 O20 C10 -165.2(4) . . . . ?
O17 Al6 O24 Al1 168.71(12) . . . 2_667 ?
O17 Al6 O24 C11 24.4(4) . . . . ?
O18 Al5 O15 Al4 -9.3(7) . . . . ?
O18 Al5 O15 C8 166.1(7) . . . . ?
O18 Al5 O16 Al4 158.07(14) . . . . ?
O18 Al5 O16 C7 9.0(5) . . . . ?
O18 Al5 O17 Al6 71.54(14) . . . . ?
O18 Al5 O17 C9 -94.4(4) . . . . ?
O18 Al5 O20 Al6 -75.44(13) . . . . ?
O18 Al5 O20 C10 72.0(4) . . . . ?
O18 C35 C36 C37 165.8(5) . . . . ?
O18 C35 C36 C41 -15.7(8) . . . . ?
O18 C35 O19 Al6 -9.7(7) . . . . ?
O19 Al6 O17 Al5 -70.97(13) . . . . ?
O19 Al6 O17 C9 94.9(4) . . . . ?
O19 Al6 O20 Al5 75.74(13) . . . . ?
O19 Al6 O20 C10 -72.1(4) . . . . ?
O19 Al6 O23 Al1 -157.80(13) . . . 2_667 ?
O19 Al6 O23 C12 12.2(8) . . . . ?
O19 Al6 O24 Al1 12.9(6) . . . 2_667 ?
O19 Al6 O24 C11 -131.4(6) . . . . ?
O19 C35 C36 C37 -13.4(8) . . . . ?
O19 C35 C36 C41 165.1(5) . . . . ?
O19 C35 O18 Al5 10.5(7) . . . . ?
O20 Al5 O15 Al4 114.87(12) . . . . ?
O20 Al5 O15 C8 -69.7(5) . . . . ?
O20 Al5 O16 Al4 -112.14(13) . . . . ?
O20 Al5 O16 C7 98.8(5) . . . . ?
O20 Al5 O17 Al6 -17.50(11) . . . . ?
O20 Al5 O17 C9 176.5(4) . . . . ?
O20 Al6 O17 Al5 17.45(12) . . . . ?
O20 Al6 O17 C9 -176.6(4) . . . . ?
O20 Al6 O23 Al1 113.03(12) . . . 2_667 ?
O20 Al6 O23 C12 -77.0(8) . . . . ?
O20 Al6 O24 Al1 -113.11(12) . . . 2_667 ?
O20 Al6 O24 C11 102.6(4) . . . . ?
O21 Al6 O17 Al5 -155.78(13) . . . . ?
O21 Al6 O17 C9 10.1(4) . . . . ?
O21 Al6 O20 Al5 16.5(6) . . . . ?
O21 Al6 O20 C10 -131.4(6) . . . . ?
O21 Al6 O23 Al1 -73.10(13) . . . 2_667 ?
O21 Al6 O23 C12 96.9(8) . . . . ?
O21 Al6 O24 Al1 76.00(13) . . . 2_667 ?
O21 Al6 O24 C11 -68.3(4) . . . . ?
O21 C46 C47 C48 166.3(4) . . . . ?
O21 C46 C47 C52 -10.2(6) . . . . ?
O21 C46 O22 Al1 -2.1(6) . . . 2_667 ?
O22 Al1 O3 Al2 156.99(14) 2_667 . . . ?
O22 Al1 O3 C1 -10.7(4) 2_667 . . . ?
O22 Al1 O4 Al2 -13.4(7) 2_667 . . . ?
O22 Al1 O4 C2 135.5(6) 2_667 . . . ?
O22 C46 C47 C48 -12.0(6) . . . . ?
O22 C46 C47 C52 171.5(4) . . . . ?
O22 C46 O21 Al6 7.7(6) . . . . ?
O23 Al1 O3 Al2 -113.20(13) 2_667 . . . ?
O23 Al1 O3 C1 79.1(4) 2_667 . . . ?
O23 Al1 O4 Al2 113.80(12) 2_667 . . . ?
O23 Al1 O4 C2 -97.3(4) 2_667 . . . ?
O23 Al6 O20 Al5 166.07(12) . . . . ?
O23 Al6 O20 C10 18.3(4) . . . . ?
O23 Al6 O24 Al1 -15.93(12) . . . 2_667 ?
O23 Al6 O24 C11 -160.2(4) . . . . ?
O24 Al1 O4 Al2 -167.40(12) 2_667 . . . ?
O24 Al1 O4 C2 -18.5(4) 2_667 . . . ?
O24 Al6 O17 Al5 114.40(13) . . . . ?
O24 Al6 O17 C9 -79.7(4) . . . . ?
O24 Al6 O20 Al5 -114.89(12) . . . . ?
O24 Al6 O20 C10 97.3(4) . . . . ?
O24 Al6 O23 Al1 15.89(12) . . . 2_667 ?
O24 Al6 O23 C12 -174.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.316
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Al24
_database_code_depnum_ccdc_archive 'CCDC 2163633'
loop_
_audit_author_name
_audit_author_address
'Xiao-Yu Li'
;Qingdao University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H188 Al24 O80, 6(Cl)'
_chemical_formula_sum            'C156 H188 Al24 Cl6 O80'
_chemical_formula_weight         4203.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.4243(8)
_cell_length_b                   20.9573(4)
_cell_length_c                   26.8950(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.007(2)
_cell_angle_gamma                90
_cell_volume                     12545.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17353
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      70.4770
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83142
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.107
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00   2.00   0.50    2.08    --  -46.19 104.00  58.00   72
  2  ω      2.00  39.00   0.50    2.08    --   46.19-104.00 -42.00   74
  3  ω     50.00  82.00   0.50    2.08    --   46.19-104.00 -42.00   64
  4  ω   -103.00 -34.00   0.50    9.00    -- -104.00 104.00  58.00  138
  5  ω   -154.00-129.00   0.50    9.00    -- -104.00-104.00 -42.00   50
  6  ω     72.00  99.00   0.50    9.00    --  104.12-104.00 -42.00   54
  7  ω    -40.00  27.00   0.50    2.08    --  -46.19  38.00-180.00  134
  8  ω    -22.00  28.00   0.50    2.08    --  -46.19  19.00  60.00  100
  9  ω    -40.00   1.00   0.50    2.08    --  -46.19  38.00 -60.00   82
 10  ω    -13.00  21.00   0.50    2.08    --  -46.19  19.00 150.00   68
 11  ω      6.00  43.00   0.50    2.08    --   46.19 -38.00-150.00   74
 12  ω    -25.00   0.00   0.50    2.08    --   46.19 -38.00-150.00   50
 13  ω    -69.00 -43.00   0.50    9.00    -- -104.00  61.00  60.00   52
 14  ω    -68.00 -34.00   0.50    9.00    -- -104.00  61.00 -90.00   68
 15  ω    -61.00 -31.00   0.50    9.00    -- -104.00  61.00  30.00   60
 16  ω    -71.00 -31.00   0.50    9.00    -- -104.00  77.00  30.00   80
 17  ω    -67.00 -33.00   0.50    9.00    -- -104.00  61.00-150.00   68
 18  ω    -77.00 -39.00   0.50    9.00    -- -104.00  77.00  60.00   76
 19  ω   -168.00 -93.00   0.50    9.00    -- -104.00 -45.00 -30.00  150
 20  ω    -63.00 -33.00   0.50    9.00    -- -104.00  61.00-180.00   60
 21  ω    -69.00 -33.00   0.50    9.00    -- -104.00  61.00-120.00   72
 22  ω     34.00  64.00   0.50    9.00    --  104.12 -61.00 150.00   60
 23  ω     41.00 104.00   0.50    9.00    --  104.12 -95.00 -30.00  126
 24  ω     97.00 174.00   0.50    9.00    --  104.12  61.00-150.00  154
 25  ω     43.00  73.00   0.50    9.00    --  104.12 -61.00  90.00   60
 26  ω     94.00 174.00   0.50    9.00    --  104.12 104.00  58.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0193355000
_diffrn_orient_matrix_UB_12      -0.0700820000
_diffrn_orient_matrix_UB_13      -0.0044514000
_diffrn_orient_matrix_UB_21      -0.0495018000
_diffrn_orient_matrix_UB_22      -0.0094194000
_diffrn_orient_matrix_UB_23      -0.0443884000
_diffrn_orient_matrix_UB_31      0.0444286000
_diffrn_orient_matrix_UB_32      0.0199533000
_diffrn_orient_matrix_UB_33      -0.0365856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8446
_reflns_number_total             23912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         23912
_refine_ls_number_restraints     584
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1026
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2768
_refine_ls_wR_factor_ref         0.3528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-O1
 0.88 with sigma of 0.02
 C2-C61
 1.45 with sigma of 0.02
3. Restrained planarity
 C35, C41, C54, C55, C56, C57, C58, C59, C74
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
5.a Ternary CH refined with riding coordinates:
 O2(H2), O3(H3), O4(H4), O6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 O1(H1), C6(H6A), O8(H8), C8(H8A), O9(H9), O10(H10), O11(H11), O12(H12),
 O13(H13), O15(H15), O16(H16), C16(H16A), C19(H19), C60(H60), C66(H66),
 C73(H73), C47(H47), C21(H21), O22(H22), O23(H23), C23(H23A), C24(H24),
 C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 O32(H32A), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C43(H43), C44(H44), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57),
  C58(H58), C59(H59), C62(H62), C63(H63), C12(H12A), C46(H46), C64(H64),
 C65(H65), C74(H74), C75(H75)
5.c Fitted hexagon refined as free rotating group:
 C20(C22,C60,C66,C73,C47), C28(C29,C30,C31,C32,C33), C54(C55,C56,C57,C58,C59),
 C63(C13,C17,C12,C46,C64)
5.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39247(11) 0.59492(8) 0.64220(6) 0.1620(8) Uani 1 1 d . . . . .
O1 O 0.51807(19) 0.29494(15) 0.42936(12) 0.1446(12) Uani 1 1 d D . . . .
H1 H 0.4875 0.3078 0.4037 0.173 Uiso 1 1 calc DR U . . .
C1 C 0.5872(4) 0.1688(3) 0.4438(2) 0.1589(17) Uani 1 1 d . U . . .
Al2 Al 0.47128(11) 0.28327(7) 0.58869(6) 0.1607(7) Uani 1 1 d . . . . .
O2 O 0.3340(2) 0.46368(16) 0.44553(13) 0.1499(12) Uani 1 1 d . . . . .
H2 H 0.3764 0.4726 0.4600 0.180 Uiso 1 1 calc R U . . .
C2 C 0.2375(5) 0.5076(4) 0.2196(3) 0.189(2) Uani 1 1 d D U . . .
Al3 Al 0.39856(11) 0.69668(8) 0.56665(6) 0.1572(7) Uani 1 1 d . . . . .
O3 O 0.52266(19) 0.45803(15) 0.64448(11) 0.1462(12) Uani 1 1 d . . . . .
H3 H 0.5166 0.4678 0.6078 0.175 Uiso 1 1 calc R U . . .
C3 C 0.6114(3) 0.1027(3) 0.4347(2) 0.1574(17) Uani 1 1 d . U . . .
Al4 Al 0.51214(10) 0.25418(7) 0.48986(6) 0.1543(7) Uani 1 1 d . . . . .
O4 O 0.46439(17) 0.31918(14) 0.52045(11) 0.1397(11) Uani 1 1 d . . . . .
H4 H 0.4731 0.3655 0.5158 0.168 Uiso 1 1 calc R U . . .
C4 C 0.4012(4) 0.5782(4) 0.7474(3) 0.1766(19) Uani 1 1 d . U . . .
Al5 Al 0.47530(12) 0.50347(8) 0.69026(6) 0.1644(8) Uani 1 1 d . . . . .
O5 O 0.6149(2) 0.2139(2) 0.42518(15) 0.1685(14) Uani 1 1 d . U . . .
C5 C 0.3454(4) 0.6792(3) 0.8480(3) 0.185(2) Uani 1 1 d . U . . .
Al6 Al 0.26729(10) 0.50894(9) 0.47132(7) 0.1581(6) Uani 1 1 d . . . . .
O6 O 0.39217(18) 0.60294(15) 0.56854(12) 0.1427(11) Uani 1 1 d . . . . .
H6 H 0.4198 0.5760 0.5509 0.171 Uiso 1 1 calc R U . . .
C6 C 0.6560(3) 0.0940(3) 0.4083(3) 0.1686(19) Uani 1 1 d . U . . .
H6A H 0.6749 0.1291 0.3943 0.202 Uiso 1 1 calc R U . . .
Al7 Al 0.50923(11) 0.37035(8) 0.66801(6) 0.1633(8) Uani 1 1 d . . . . .
O7 O 0.5453(2) 0.17575(17) 0.46924(14) 0.1594(13) Uani 1 1 d . U . . .
C7 C 0.3742(4) 0.6525(4) 0.8912(3) 0.194(2) Uani 1 1 d . U . . .
Al8 Al 0.38401(10) 0.28519(7) 0.49646(7) 0.1577(7) Uani 1 1 d . . . . .
O8 O 0.30211(19) 0.58795(16) 0.48087(12) 0.1490(12) Uani 1 1 d . . . . .
H8 H 0.3152 0.6166 0.4571 0.179 Uiso 1 1 calc R U . . .
C8 C 0.3529(4) 0.6540(3) 0.8007(3) 0.171(2) Uani 1 1 d . U . . .
H8A H 0.3320 0.6714 0.7710 0.206 Uiso 1 1 calc R U . . .
Al9 Al 0.39843(11) 0.52872(9) 0.31697(6) 0.1635(7) Uani 1 1 d . . . . .
O9 O 0.41316(19) 0.70721(16) 0.49952(13) 0.1493(12) Uani 1 1 d . . . . .
H9 H 0.3892 0.6960 0.4692 0.179 Uiso 1 1 calc R U . . .
C9 C 0.4813(5) 0.2413(4) 0.6902(3) 0.201(2) Uani 1 1 d . U . . .
Al10 Al 0.30463(10) 0.59635(8) 0.55035(7) 0.1587(7) Uani 1 1 d . . . . .
O10 O 0.3690(2) 0.32965(16) 0.43681(13) 0.1576(13) Uani 1 1 d . . . . .
H10 H 0.3903 0.3288 0.4084 0.189 Uiso 1 1 calc R U . . .
C10 C 0.3919(4) 0.6029(3) 0.7990(2) 0.1697(18) Uani 1 1 d . U . . .
Al11 Al 0.30786(11) 0.48021(9) 0.37276(6) 0.1594(7) Uani 1 1 d . . . . .
O11 O 0.3751(2) 0.45284(18) 0.34733(13) 0.1624(14) Uani 1 1 d . . . . .
H11 H 0.3933 0.4119 0.3489 0.195 Uiso 1 1 calc R U . . .
C11 C 0.6472(4) -0.0223(3) 0.4206(3) 0.178(2) Uani 1 1 d . U . . .
Al12 Al 0.30137(10) 0.37623(8) 0.44731(7) 0.1585(6) Uani 1 1 d . . . . .
O12 O 0.4753(2) 0.58396(16) 0.66152(12) 0.1510(12) Uani 1 1 d . . . . .
H12 H 0.5079 0.6118 0.6577 0.181 Uiso 1 1 calc R U . . .
O13 O 0.3373(2) 0.35400(16) 0.51207(14) 0.1542(12) Uani 1 1 d . . . . .
H13 H 0.3328 0.3726 0.5436 0.185 Uiso 1 1 calc R U . . .
O14 O 0.5133(2) 0.22384(16) 0.55595(14) 0.1610(13) Uani 1 1 d . U . . .
C14 C 0.6758(4) 0.0298(3) 0.4012(3) 0.185(2) Uani 1 1 d . U . . .
O15 O 0.4411(2) 0.35208(16) 0.62208(14) 0.1644(14) Uani 1 1 d . . . . .
H15 H 0.4027 0.3720 0.6173 0.197 Uiso 1 1 calc R U . . .
C15 C 0.2238(4) 0.1925(4) 0.4407(3) 0.188(2) Uani 1 1 d . U . . .
O16 O 0.5411(2) 0.32552(16) 0.61740(12) 0.1531(12) Uani 1 1 d . . . . .
H16 H 0.5809 0.3244 0.6087 0.184 Uiso 1 1 calc R U . . .
C16 C 0.2280(4) 0.1364(4) 0.4657(3) 0.204(2) Uani 1 1 d . U . . .
H16A H 0.2591 0.1307 0.4926 0.244 Uiso 1 1 calc R U . . .
O17 O 0.3165(2) 0.68441(17) 0.54967(14) 0.1580(14) Uani 1 1 d . U . . .
O18 O 0.3955(2) 0.25329(17) 0.56147(16) 0.1689(16) Uani 1 1 d . U . . .
C18 C 0.1127(5) 0.6008(4) 0.5155(3) 0.189(2) Uani 1 1 d . U . . .
O19 O 0.4330(2) 0.22437(16) 0.47039(14) 0.1598(14) Uani 1 1 d . U . . .
C19 C 0.6014(4) -0.0106(3) 0.4466(3) 0.1687(19) Uani 1 1 d . U . . .
H19 H 0.5808 -0.0450 0.4598 0.202 Uiso 1 1 calc R U . . .
O20 O 0.3963(2) 0.68270(17) 0.63427(13) 0.1588(13) Uani 1 1 d . U . . .
C20 C -0.0002(4) 0.6465(3) 0.5172(3) 0.238(3) Uani 1 1 d G U . . .
C22 C 0.0470(3) 0.6750(4) 0.5475(3) 0.222(3) Uani 1 1 d G U . . .
C60 C 0.0364(3) 0.7279(4) 0.5764(3) 0.257(3) Uani 1 1 d G U . . .
H60 H 0.0687 0.7474 0.5971 0.309 Uiso 1 1 calc R U . . .
C66 C -0.0214(4) 0.7522(4) 0.5750(3) 0.278(4) Uani 1 1 d G U . . .
H66 H -0.0287 0.7883 0.5947 0.333 Uiso 1 1 calc R U . . .
C73 C -0.0687(3) 0.7236(4) 0.5446(3) 0.280(4) Uani 1 1 d G U . . .
H73 H -0.1082 0.7403 0.5437 0.336 Uiso 1 1 calc R U . . .
C47 C -0.0580(3) 0.6708(4) 0.5158(3) 0.268(4) Uani 1 1 d G U . . .
H47 H -0.0903 0.6513 0.4950 0.321 Uiso 1 1 calc R U . . .
O21 O 0.4461(2) 0.48782(19) 0.27514(13) 0.1646(14) Uani 1 1 d . U . . .
C21 C 0.4108(4) 0.6003(4) 0.8875(3) 0.200(2) Uani 1 1 d . U . . .
H21 H 0.4319 0.5826 0.9171 0.240 Uiso 1 1 calc R U . . .
O22 O 0.4023(2) 0.50637(17) 0.64869(14) 0.1618(14) Uani 1 1 d . . . . .
H22 H 0.3773 0.4726 0.6348 0.194 Uiso 1 1 calc R U . . .
O23 O 0.35072(19) 0.55552(16) 0.36518(12) 0.1480(12) Uani 1 1 d . . . . .
H23 H 0.3487 0.5957 0.3812 0.178 Uiso 1 1 calc R U . . .
C23 C 0.1740(5) 0.2018(4) 0.3986(4) 0.212(3) Uani 1 1 d . U . . .
H23A H 0.1672 0.2417 0.3822 0.255 Uiso 1 1 calc R U . . .
O24 O 0.3321(3) 0.5253(2) 0.26475(16) 0.1726(16) Uani 1 1 d . U . . .
C24 C 0.5839(3) 0.0515(3) 0.4541(3) 0.1655(19) Uani 1 1 d . U . . .
H24 H 0.5519 0.0589 0.4734 0.199 Uiso 1 1 calc R U . . .
O25 O 0.3094(2) 0.59061(19) 0.61956(15) 0.1681(15) Uani 1 1 d . U . . .
C25 C 0.6676(4) -0.0835(4) 0.4117(4) 0.201(2) Uani 1 1 d . U . . .
H25 H 0.6468 -0.1195 0.4224 0.242 Uiso 1 1 calc R U . . .
O26 O 0.3127(3) 0.2319(2) 0.4799(2) 0.1844(19) Uani 1 1 d . U . . .
C26 C 0.4176(4) 0.5727(3) 0.8410(2) 0.183(2) Uani 1 1 d . U . . .
H26 H 0.4394 0.5342 0.8390 0.219 Uiso 1 1 calc R U . . .
O27 O 0.2183(2) 0.6082(2) 0.54625(18) 0.1684(14) Uani 1 1 d . U . . .
C27 C 0.1382(5) 0.1483(4) 0.3848(4) 0.214(3) Uani 1 1 d . U . . .
H27 H 0.1092 0.1506 0.3560 0.257 Uiso 1 1 calc R U . . .
O28 O 0.2620(3) 0.4870(2) 0.30794(18) 0.1827(16) Uani 1 1 d . U . . .
C28 C 0.1442(4) 0.0942(3) 0.4114(3) 0.230(3) Uani 1 1 d G U . . .
C29 C 0.1874(4) 0.0866(3) 0.4526(3) 0.226(3) Uani 1 1 d G U . . .
C30 C 0.1914(4) 0.0294(4) 0.4790(3) 0.269(3) Uani 1 1 d G U . . .
H30 H 0.2209 0.0242 0.5072 0.323 Uiso 1 1 calc R U . . .
C31 C 0.1521(4) -0.0203(3) 0.4640(4) 0.281(4) Uani 1 1 d G U . . .
H31 H 0.1549 -0.0594 0.4820 0.337 Uiso 1 1 calc R U . . .
C32 C 0.1090(4) -0.0127(3) 0.4228(4) 0.280(4) Uani 1 1 d G U . . .
H32 H 0.0822 -0.0467 0.4126 0.336 Uiso 1 1 calc R U . . .
C33 C 0.1050(4) 0.0445(4) 0.3964(3) 0.252(3) Uani 1 1 d G U . . .
H33 H 0.0755 0.0497 0.3683 0.302 Uiso 1 1 calc R U . . .
O29 O 0.2790(2) 0.39794(19) 0.37974(16) 0.1674(13) Uani 1 1 d . U . . .
O30 O 0.3756(2) 0.6055(2) 0.71028(16) 0.1752(15) Uani 1 1 d . U . . .
O31 O 0.4422(2) 0.5338(2) 0.74790(13) 0.1729(15) Uani 1 1 d . U . . .
O32 O 0.2980(2) 0.50923(17) 0.53849(15) 0.1563(13) Uani 1 1 d . . . . .
H32A H 0.3076 0.4745 0.5607 0.188 Uiso 1 1 calc R U . . .
O33 O 0.1893(2) 0.5397(2) 0.48479(17) 0.1768(14) Uani 1 1 d . U . . .
O34 O 0.2469(2) 0.5190(2) 0.40343(17) 0.1730(15) Uani 1 1 d . U . . .
C34 C 0.5338(4) 0.1656(3) 0.5737(3) 0.196(3) Uani 1 1 d . U . . .
H34A H 0.5779 0.1659 0.5790 0.294 Uiso 1 1 calc R U . . .
H34B H 0.5201 0.1324 0.5493 0.294 Uiso 1 1 calc R U . . .
H34C H 0.5183 0.1567 0.6055 0.294 Uiso 1 1 calc R U . . .
O35 O 0.4666(2) 0.41924(19) 0.70939(13) 0.1741(16) Uani 1 1 d . U . . .
C35 C 0.4756(3) 0.1908(4) 0.7266(3) 0.246(3) Uani 1 1 d . U . . .
O36 O 0.2403(2) 0.4250(2) 0.46992(18) 0.1634(14) Uani 1 1 d . U . . .
C36 C 0.1027(4) 0.6538(4) 0.5458(3) 0.205(3) Uani 1 1 d . U . . .
H36 H 0.1357 0.6743 0.5650 0.246 Uiso 1 1 calc R U . . .
O37 O 0.4160(3) 0.6104(2) 0.29680(14) 0.1876(19) Uani 1 1 d . U . . .
C37 C 0.7235(5) 0.0171(4) 0.3775(4) 0.217(3) Uani 1 1 d . U . . .
H37 H 0.7442 0.0519 0.3647 0.261 Uiso 1 1 calc R U . . .
O38 O 0.5003(3) 0.2957(2) 0.70703(15) 0.1937(18) Uani 1 1 d . U . . .
C38 C 0.3643(5) 0.6786(4) 0.9394(3) 0.210(3) Uani 1 1 d . U . . .
H38 H 0.3830 0.6616 0.9701 0.251 Uiso 1 1 calc R U . . .
O39 O 0.2495(2) 0.3012(2) 0.43961(17) 0.1804(15) Uani 1 1 d . U . . .
C39 C 0.0700(5) 0.5735(5) 0.4882(4) 0.218(3) Uani 1 1 d . U . . .
H39 H 0.0786 0.5388 0.4675 0.262 Uiso 1 1 calc R U . . .
O40 O 0.4690(3) 0.22814(18) 0.64571(18) 0.1885(17) Uani 1 1 d . U . . .
C40 C 0.2555(5) 0.5265(4) 0.1775(3) 0.206(3) Uani 1 1 d . U . . .
H40 H 0.2960 0.5398 0.1772 0.247 Uiso 1 1 calc R U . . .
C41 C 0.44903(18) 0.1311(4) 0.7087(3) 0.273(4) Uani 1 1 d . U . . .
H41 H 0.4375 0.1239 0.6740 0.327 Uiso 1 1 calc R U . . .
C42 C 0.4174(4) 0.1708(4) 0.4469(3) 0.200(3) Uani 1 1 d . U . . .
H42A H 0.4535 0.1479 0.4398 0.300 Uiso 1 1 calc R U . . .
H42B H 0.3922 0.1803 0.4154 0.300 Uiso 1 1 calc R U . . .
H42C H 0.3948 0.1442 0.4680 0.300 Uiso 1 1 calc R U . . .
C43 C 0.7147(5) -0.0917(4) 0.3890(4) 0.221(3) Uani 1 1 d . U . . .
H43 H 0.7296 -0.1335 0.3849 0.265 Uiso 1 1 calc R U . . .
C44 C 0.0120(5) 0.5932(6) 0.4881(4) 0.241(3) Uani 1 1 d . U . . .
H44 H -0.0198 0.5712 0.4687 0.289 Uiso 1 1 calc R U . . .
C45 C 0.4299(5) 0.4435(4) 0.2376(3) 0.207(3) Uani 1 1 d . U . . .
H45A H 0.4377 0.4611 0.2053 0.310 Uiso 1 1 calc R U . . .
H45B H 0.3870 0.4336 0.2365 0.310 Uiso 1 1 calc R U . . .
H45C H 0.4534 0.4044 0.2445 0.310 Uiso 1 1 calc R U . . .
C48 C 0.2618(5) 0.3571(5) 0.3408(4) 0.242(4) Uani 1 1 d . U . . .
H48A H 0.2180 0.3531 0.3363 0.363 Uiso 1 1 calc R U . . .
H48B H 0.2799 0.3151 0.3483 0.363 Uiso 1 1 calc R U . . .
H48C H 0.2753 0.3739 0.3100 0.363 Uiso 1 1 calc R U . . .
C49 C 0.3676(5) 0.6536(5) 0.2708(3) 0.232(4) Uani 1 1 d . U . . .
H49A H 0.3353 0.6586 0.2920 0.348 Uiso 1 1 calc R U . . .
H49B H 0.3513 0.6348 0.2387 0.348 Uiso 1 1 calc R U . . .
H49C H 0.3849 0.6955 0.2650 0.348 Uiso 1 1 calc R U . . .
C50 C 0.7431(5) -0.0408(4) 0.3710(4) 0.227(3) Uani 1 1 d . U . . .
H50 H 0.7772 -0.0472 0.3538 0.272 Uiso 1 1 calc R U . . .
C51 C 0.3033(5) 0.7628(5) 0.8926(4) 0.228(3) Uani 1 1 d . U . . .
H51 H 0.2830 0.8024 0.8940 0.274 Uiso 1 1 calc R U . . .
C52 C 0.3107(5) 0.7386(4) 0.8469(4) 0.215(3) Uani 1 1 d . U . . .
H52 H 0.2947 0.7586 0.8165 0.258 Uiso 1 1 calc R U . . .
C53 C 0.3236(5) 0.7328(5) 0.9372(4) 0.224(3) Uani 1 1 d . U . . .
H53 H 0.3106 0.7480 0.9674 0.269 Uiso 1 1 calc R U . . .
C54 C 0.4410(2) 0.0845(3) 0.7440(3) 0.320(4) Uani 1 1 d G U . . .
C55 C 0.4588(3) 0.0977(4) 0.7942(3) 0.337(4) Uani 1 1 d G U . . .
C56 C 0.4513(4) 0.0520(5) 0.8304(3) 0.364(5) Uani 1 1 d G U . . .
H56 H 0.4634 0.0610 0.8648 0.437 Uiso 1 1 calc R U . . .
C57 C 0.4260(5) -0.0068(5) 0.8164(4) 0.376(5) Uani 1 1 d G U . . .
H57 H 0.4209 -0.0380 0.8411 0.451 Uiso 1 1 calc R U . . .
C58 C 0.4082(4) -0.0200(4) 0.7661(4) 0.377(5) Uani 1 1 d G U . . .
H58 H 0.3910 -0.0602 0.7565 0.453 Uiso 1 1 calc R U . . .
C59 C 0.4157(3) 0.0257(4) 0.7299(3) 0.358(5) Uani 1 1 d G U . . .
H59 H 0.4036 0.0167 0.6955 0.430 Uiso 1 1 calc R U . . .
C61 C 0.2819(5) 0.5059(4) 0.2697(3) 0.172(2) Uani 1 1 d D U . . .
C62 C 0.1831(5) 0.4926(4) 0.2246(4) 0.203(3) Uani 1 1 d . U . . .
H62 H 0.1713 0.4812 0.2562 0.244 Uiso 1 1 calc R U . . .
C63 C 0.0792(4) 0.4795(3) 0.1799(2) 0.230(3) Uani 1 1 d G U . . .
H63 H 0.0656 0.4688 0.2110 0.276 Uiso 1 1 calc R U . . .
C13 C 0.1394(4) 0.4942(3) 0.1782(2) 0.209(3) Uani 1 1 d G U . . .
C17 C 0.1594(3) 0.5098(3) 0.1328(3) 0.212(3) Uani 1 1 d G U . . .
C12 C 0.1192(4) 0.5107(3) 0.0891(2) 0.222(3) Uani 1 1 d G U . . .
H12A H 0.1329 0.5214 0.0581 0.267 Uiso 1 1 calc R U . . .
C46 C 0.0591(4) 0.4960(3) 0.0909(2) 0.225(3) Uani 1 1 d G U . . .
H46 H 0.0316 0.4966 0.0610 0.271 Uiso 1 1 calc R U . . .
C64 C 0.0391(3) 0.4804(3) 0.1363(3) 0.233(3) Uani 1 1 d G U . . .
H64 H -0.0020 0.4704 0.1375 0.279 Uiso 1 1 calc R U . . .
C65 C 0.2159(5) 0.5276(5) 0.1326(4) 0.223(3) Uani 1 1 d . U . . .
H65 H 0.2297 0.5411 0.1022 0.268 Uiso 1 1 calc R U . . .
C67 C 0.1792(4) 0.5826(4) 0.5163(3) 0.1745(19) Uani 1 1 d . U . . .
C68 C 0.2670(5) 0.2454(4) 0.4536(3) 0.180(2) Uani 1 1 d . U . . .
C69 C 0.4143(5) 0.7258(4) 0.6742(3) 0.223(4) Uani 1 1 d . U . . .
H69A H 0.4291 0.7016 0.7044 0.335 Uiso 1 1 calc R U . . .
H69B H 0.3799 0.7519 0.6808 0.335 Uiso 1 1 calc R U . . .
H69C H 0.4464 0.7535 0.6649 0.335 Uiso 1 1 calc R U . . .
C70 C 0.2740(6) 0.7262(5) 0.5288(4) 0.242(4) Uani 1 1 d . U . . .
H70A H 0.2758 0.7654 0.5487 0.363 Uiso 1 1 calc R U . . .
H70B H 0.2341 0.7069 0.5279 0.363 Uiso 1 1 calc R U . . .
H70C H 0.2817 0.7363 0.4945 0.363 Uiso 1 1 calc R U . . .
C71 C 0.2007(6) 0.5613(6) 0.3802(4) 0.247(4) Uani 1 1 d . U . . .
H71A H 0.1672 0.5626 0.4005 0.371 Uiso 1 1 calc R U . . .
H71B H 0.1861 0.5457 0.3466 0.371 Uiso 1 1 calc R U . . .
H71C H 0.2173 0.6043 0.3779 0.371 Uiso 1 1 calc R U . . .
C72 C 0.2056(6) 0.4000(5) 0.4937(4) 0.232(4) Uani 1 1 d . U . . .
H72A H 0.2072 0.4207 0.5265 0.349 Uiso 1 1 calc R U . . .
H72B H 0.2160 0.3547 0.4983 0.349 Uiso 1 1 calc R U . . .
H72C H 0.1649 0.4037 0.4759 0.349 Uiso 1 1 calc R U . . .
C74 C 0.4824(4) 0.1520(6) 0.8084(5) 0.314(4) Uani 1 1 d . U . . .
H74 H 0.4969 0.1584 0.8427 0.376 Uiso 1 1 calc R U . . .
C75 C 0.4868(7) 0.1990(6) 0.7760(4) 0.279(4) Uani 1 1 d . U . . .
H75 H 0.4984 0.2402 0.7885 0.335 Uiso 1 1 calc R U . . .
C76 C 0.3478(5) 0.2452(4) 0.5880(4) 0.227(4) Uani 1 1 d . U . . .
H76A H 0.3416 0.2843 0.6067 0.341 Uiso 1 1 calc R U . . .
H76B H 0.3560 0.2095 0.6114 0.341 Uiso 1 1 calc R U . . .
H76C H 0.3116 0.2359 0.5648 0.341 Uiso 1 1 calc R U . . .
C77 C 0.2612(5) 0.5716(5) 0.6457(4) 0.229(4) Uani 1 1 d . U . . .
H77A H 0.2334 0.5447 0.6239 0.343 Uiso 1 1 calc R U . . .
H77B H 0.2399 0.6095 0.6556 0.343 Uiso 1 1 calc R U . . .
H77C H 0.2769 0.5474 0.6756 0.343 Uiso 1 1 calc R U . . .
C78 C 0.4241(7) 0.3998(5) 0.7393(4) 0.277(5) Uani 1 1 d . U . . .
H78A H 0.4402 0.3643 0.7605 0.415 Uiso 1 1 calc R U . . .
H78B H 0.3878 0.3859 0.7181 0.415 Uiso 1 1 calc R U . . .
H78C H 0.4143 0.4355 0.7604 0.415 Uiso 1 1 calc R U . . .
Cl3 Cl 0.19940(12) 0.90006(9) 0.87945(8) 0.2103(9) Uani 1 1 d . . . . .
Cl1 Cl 0.32018(10) 0.69926(8) 0.39841(6) 0.1822(7) Uani 1 1 d . . . . .
Cl2 Cl 0.42056(10) 0.30769(7) 0.33064(6) 0.1766(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Al3 2.960(2) . ?
Al1 Al5 2.865(3) . ?
Al1 O6 1.987(4) . ?
Al1 Al10 2.966(3) . ?
Al1 O12 1.881(5) . ?
Al1 O20 1.855(4) . ?
Al1 O22 1.874(4) . ?
Al1 O25 1.889(6) . ?
Al1 O30 1.927(4) . ?
O1 H1 0.9500 . ?
O1 Al3 1.868(5) 3_666 ?
O1 Al4 1.857(4) . ?
C1 C3 1.517(8) . ?
C1 O5 1.268(8) . ?
C1 O7 1.236(8) . ?
Al2 Al4 2.978(2) . ?
Al2 O4 1.972(3) . ?
Al2 Al7 2.857(3) . ?
Al2 Al8 2.966(3) . ?
Al2 O14 1.849(4) . ?
Al2 O15 1.869(4) . ?
Al2 O16 1.881(5) . ?
Al2 O18 1.875(6) . ?
Al2 O40 1.926(4) . ?
O2 H2 1.0000 . ?
O2 Al6 1.967(4) . ?
O2 Al11 2.003(4) . ?
O2 Al12 1.976(4) . ?
C2 C40 1.310(12) . ?
C2 C61 1.574(11) . ?
C2 C62 1.283(12) . ?
Al3 O1 1.868(5) 3_666 ?
Al3 Al4 2.850(3) 3_666 ?
Al3 O5 1.915(4) 3_666 ?
Al3 O6 1.971(4) . ?
Al3 O9 1.887(4) . ?
Al3 Al10 2.970(3) . ?
Al3 O17 1.860(5) . ?
Al3 O20 1.849(4) . ?
O3 H3 1.0000 . ?
O3 Al5 1.967(3) . ?
O3 Al7 1.978(4) . ?
O3 Al9 1.958(5) 3_666 ?
C3 C6 1.310(9) . ?
C3 C24 1.372(10) . ?
Al4 Al3 2.850(3) 3_666 ?
Al4 O4 1.973(3) . ?
Al4 O7 1.914(4) . ?
Al4 Al8 2.972(3) . ?
Al4 O9 1.851(5) 3_666 ?
Al4 O14 1.885(4) . ?
Al4 O19 1.893(5) . ?
O4 H4 1.0000 . ?
O4 Al8 1.972(4) . ?
C4 C10 1.517(8) . ?
C4 O30 1.230(9) . ?
C4 O31 1.306(9) . ?
Al5 Al7 2.972(2) . ?
Al5 Al9 2.940(3) 3_666 ?
Al5 O12 1.856(4) . ?
Al5 O21 1.898(5) 3_666 ?
Al5 O22 1.867(6) . ?
Al5 O31 1.908(4) . ?
Al5 O35 1.856(4) . ?
O5 Al3 1.915(4) 3_666 ?
C5 C7 1.376(11) . ?
C5 C8 1.406(9) . ?
C5 C52 1.466(11) . ?
Al6 O8 1.835(4) . ?
Al6 Al10 2.853(3) . ?
Al6 Al11 2.967(3) . ?
Al6 Al12 2.976(2) . ?
Al6 O32 1.853(5) . ?
Al6 O33 1.939(5) . ?
Al6 O34 1.839(5) . ?
Al6 O36 1.859(5) . ?
O6 H6 1.0000 . ?
O6 Al10 1.969(5) . ?
C6 H6A 0.9500 . ?
C6 C14 1.435(9) . ?
Al7 Al9 2.953(3) 3_666 ?
Al7 O15 1.883(6) . ?
Al7 O16 1.867(4) . ?
Al7 O35 1.861(4) . ?
Al7 O37 1.867(7) 3_666 ?
Al7 O38 1.908(5) . ?
C7 C21 1.380(11) . ?
C7 C38 1.448(9) . ?
Al8 O10 1.850(4) . ?
Al8 Al12 2.868(3) . ?
Al8 O13 1.860(4) . ?
Al8 O18 1.860(5) . ?
Al8 O19 1.874(4) . ?
Al8 O26 1.957(7) . ?
O8 H8 0.9500 . ?
O8 Al10 1.871(4) . ?
C8 H8A 0.9500 . ?
C8 C10 1.388(10) . ?
Al9 O3 1.958(5) 3_666 ?
Al9 Al5 2.940(3) 3_666 ?
Al9 Al7 2.953(3) 3_666 ?
Al9 Al11 2.856(3) . ?
Al9 O11 1.890(5) . ?
Al9 O21 1.854(4) . ?
Al9 O23 1.866(4) . ?
Al9 O24 1.919(6) . ?
Al9 O37 1.852(5) . ?
O9 Al4 1.851(5) 3_666 ?
O9 H9 0.9500 . ?
C9 C35 1.457(10) . ?
C9 O38 1.280(9) . ?
C9 O40 1.226(9) . ?
Al10 O17 1.865(4) . ?
Al10 O25 1.855(5) . ?
Al10 O27 1.942(6) . ?
Al10 O32 1.856(4) . ?
O10 H10 0.9500 . ?
O10 Al12 1.854(5) . ?
C10 C26 1.361(10) . ?
Al11 O11 1.823(5) . ?
Al11 Al12 2.977(3) . ?
Al11 O23 1.872(4) . ?
Al11 O28 1.918(5) . ?
Al11 O29 1.859(5) . ?
Al11 O34 1.866(5) . ?
O11 H11 0.9500 . ?
C11 C14 1.400(11) . ?
C11 C19 1.332(10) . ?
C11 C25 1.392(9) . ?
Al12 O13 1.886(5) . ?
Al12 O29 1.881(5) . ?
Al12 O36 1.869(5) . ?
Al12 O39 1.952(5) . ?
O12 H12 0.9500 . ?
O13 H13 0.9500 . ?
O14 C34 1.371(7) . ?
C14 C37 1.337(12) . ?
O15 H15 0.9500 . ?
C15 C16 1.351(12) . ?
C15 C23 1.502(13) . ?
C15 C68 1.486(11) . ?
O16 H16 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C29 1.401(10) . ?
O17 C70 1.363(11) . ?
O18 C76 1.366(10) . ?
C18 C36 1.412(11) . ?
C18 C39 1.270(13) . ?
C18 C67 1.538(12) . ?
O19 C42 1.314(7) . ?
C19 H19 0.9500 . ?
C19 C24 1.381(8) . ?
O20 C69 1.424(8) . ?
C20 C22 1.3900 . ?
C20 C47 1.3900 . ?
C20 C44 1.408(12) . ?
C22 C60 1.3900 . ?
C22 C36 1.331(10) . ?
C60 H60 0.9500 . ?
C60 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C47 1.3900 . ?
C47 H47 0.9500 . ?
O21 Al5 1.898(5) 3_666 ?
O21 C45 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C26 1.400(9) . ?
O22 H22 0.9500 . ?
O23 H23 0.9500 . ?
C23 H23A 0.9500 . ?
C23 C27 1.401(11) . ?
O24 C61 1.220(10) . ?
C24 H24 0.9500 . ?
O25 C77 1.418(11) . ?
C25 H25 0.9500 . ?
C25 C43 1.295(12) . ?
O26 C68 1.204(10) . ?
C26 H26 0.9500 . ?
O27 C67 1.239(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.340(12) . ?
O28 C61 1.235(10) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
O29 C48 1.371(9) . ?
O32 H32A 0.9500 . ?
O33 C67 1.273(8) . ?
O34 C71 1.447(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O35 C78 1.380(14) . ?
C35 C41 1.444(11) . ?
C35 C75 1.333(13) . ?
O36 C72 1.188(11) . ?
C36 H36 0.9500 . ?
O37 Al7 1.867(7) 3_666 ?
O37 C49 1.517(10) . ?
C37 H37 0.9500 . ?
C37 C50 1.310(11) . ?
C38 H38 0.9500 . ?
C38 C53 1.452(13) . ?
O39 C68 1.277(11) . ?
C39 H39 0.9500 . ?
C39 C44 1.365(14) . ?
C40 H40 0.9500 . ?
C40 C65 1.410(12) . ?
C41 H41 0.9500 . ?
C41 C54 1.388(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C50 1.362(13) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.359(12) . ?
C51 C53 1.381(14) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 C74 1.294(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C62 H62 0.9500 . ?
C62 C13 1.491(10) . ?
C63 H63 0.9500 . ?
C63 C13 1.3900 . ?
C63 C64 1.3900 . ?
C13 C17 1.3900 . ?
C17 C12 1.3900 . ?
C17 C65 1.322(13) . ?
C12 H12A 0.9500 . ?
C12 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C64 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C75 1.327(13) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
Al3 Al1 Al10 60.17(7) . . ?
Al5 Al1 Al3 135.23(10) . . ?
Al5 Al1 Al10 135.29(7) . . ?
O6 Al1 Al3 41.38(10) . . ?
O6 Al1 Al5 115.43(12) . . ?
O6 Al1 Al10 41.21(13) . . ?
O12 Al1 Al3 98.68(14) . . ?
O12 Al1 Al5 39.61(13) . . ?
O12 Al1 O6 99.72(18) . . ?
O12 Al1 Al10 139.87(12) . . ?
O12 Al1 O25 169.90(18) . . ?
O12 Al1 O30 93.0(2) . . ?
O20 Al1 Al3 36.88(11) . . ?
O20 Al1 Al5 132.74(19) . . ?
O20 Al1 O6 78.24(15) . . ?
O20 Al1 Al10 85.96(15) . . ?
O20 Al1 O12 95.4(2) . . ?
O20 Al1 O22 170.4(2) . . ?
O20 Al1 O25 93.9(2) . . ?
O20 Al1 O30 90.70(18) . . ?
O22 Al1 Al3 139.68(13) . . ?
O22 Al1 Al5 39.94(17) . . ?
O22 Al1 O6 99.36(16) . . ?
O22 Al1 Al10 98.41(17) . . ?
O22 Al1 O12 75.7(2) . . ?
O22 Al1 O25 94.8(2) . . ?
O22 Al1 O30 93.43(18) . . ?
O25 Al1 Al3 86.52(15) . . ?
O25 Al1 Al5 132.28(16) . . ?
O25 Al1 O6 78.43(18) . . ?
O25 Al1 Al10 37.22(13) . . ?
O25 Al1 O30 90.7(2) . . ?
O30 Al1 Al3 126.88(15) . . ?
O30 Al1 Al5 80.78(17) . . ?
O30 Al1 O6 163.8(2) . . ?
O30 Al1 Al10 127.1(2) . . ?
Al3 O1 H1 130.1 3_666 . ?
Al4 O1 H1 130.1 . . ?
Al4 O1 Al3 99.9(2) . 3_666 ?
O5 C1 C3 114.5(7) . . ?
O7 C1 C3 120.4(7) . . ?
O7 C1 O5 125.0(5) . . ?
O4 Al2 Al4 41.00(10) . . ?
O4 Al2 Al7 115.69(12) . . ?
O4 Al2 Al8 41.23(12) . . ?
Al7 Al2 Al4 134.51(10) . . ?
Al7 Al2 Al8 136.20(8) . . ?
Al8 Al2 Al4 59.99(7) . . ?
O14 Al2 Al4 37.51(12) . . ?
O14 Al2 O4 78.49(15) . . ?
O14 Al2 Al7 131.6(2) . . ?
O14 Al2 Al8 86.18(16) . . ?
O14 Al2 O15 169.9(3) . . ?
O14 Al2 O16 93.8(2) . . ?
O14 Al2 O18 94.5(2) . . ?
O14 Al2 O40 92.27(18) . . ?
O15 Al2 Al4 139.09(13) . . ?
O15 Al2 O4 99.26(16) . . ?
O15 Al2 Al7 40.59(17) . . ?
O15 Al2 Al8 98.67(17) . . ?
O15 Al2 O16 76.8(2) . . ?
O15 Al2 O18 94.7(2) . . ?
O15 Al2 O40 91.94(18) . . ?
O16 Al2 Al4 97.55(14) . . ?
O16 Al2 O4 99.74(17) . . ?
O16 Al2 Al7 40.13(12) . . ?
O16 Al2 Al8 140.20(13) . . ?
O16 Al2 O40 93.3(2) . . ?
O18 Al2 Al4 86.90(14) . . ?
O18 Al2 O4 78.48(18) . . ?
O18 Al2 Al7 132.75(15) . . ?
O18 Al2 Al8 37.26(13) . . ?
O18 Al2 O16 171.00(19) . . ?
O18 Al2 O40 90.0(2) . . ?
O40 Al2 Al4 128.96(15) . . ?
O40 Al2 O4 164.5(2) . . ?
O40 Al2 Al7 79.80(16) . . ?
O40 Al2 Al8 126.5(2) . . ?
Al6 O2 H2 120.0 . . ?
Al6 O2 Al11 96.70(19) . . ?
Al6 O2 Al12 98.0(2) . . ?
Al11 O2 H2 120.0 . . ?
Al12 O2 H2 120.0 . . ?
Al12 O2 Al11 96.83(18) . . ?
C40 C2 C61 121.2(10) . . ?
C62 C2 C40 124.2(10) . . ?
C62 C2 C61 114.5(10) . . ?
Al1 Al3 Al10 60.01(7) . . ?
O1 Al3 Al1 99.09(14) 3_666 . ?
O1 Al3 Al4 39.93(12) 3_666 3_666 ?
O1 Al3 O5 94.1(2) 3_666 3_666 ?
O1 Al3 O6 99.65(17) 3_666 . ?
O1 Al3 O9 75.80(19) 3_666 . ?
O1 Al3 Al10 139.62(12) 3_666 . ?
Al4 Al3 Al1 136.10(10) 3_666 . ?
Al4 Al3 Al10 135.14(7) 3_666 . ?
O5 Al3 Al1 127.22(15) 3_666 . ?
O5 Al3 Al4 80.72(17) 3_666 3_666 ?
O5 Al3 O6 163.6(2) 3_666 . ?
O5 Al3 Al10 126.19(19) 3_666 . ?
O6 Al3 Al1 41.80(10) . . ?
O6 Al3 Al4 115.59(13) . 3_666 ?
O6 Al3 Al10 41.05(13) . . ?
O9 Al3 Al1 140.27(12) . . ?
O9 Al3 Al4 39.84(14) . 3_666 ?
O9 Al3 O5 92.51(18) . 3_666 ?
O9 Al3 O6 99.38(15) . . ?
O9 Al3 Al10 98.30(15) . . ?
O17 Al3 Al1 86.66(15) . . ?
O17 Al3 O1 168.82(17) . 3_666 ?
O17 Al3 Al4 131.14(15) . 3_666 ?
O17 Al3 O5 89.9(2) . 3_666 ?
O17 Al3 O6 78.21(18) . . ?
O17 Al3 O9 93.6(2) . . ?
O17 Al3 Al10 37.17(12) . . ?
O20 Al3 Al1 37.02(12) . . ?
O20 Al3 O1 96.1(2) . 3_666 ?
O20 Al3 Al4 133.40(19) . 3_666 ?
O20 Al3 O5 91.05(17) . 3_666 ?
O20 Al3 O6 78.80(16) . . ?
O20 Al3 O9 171.3(2) . . ?
O20 Al3 Al10 85.93(16) . . ?
O20 Al3 O17 94.3(2) . . ?
Al5 O3 H3 119.9 . . ?
Al5 O3 Al7 97.73(17) . . ?
Al7 O3 H3 119.9 . . ?
Al9 O3 H3 119.9 3_666 . ?
Al9 O3 Al5 97.01(16) 3_666 . ?
Al9 O3 Al7 97.20(17) 3_666 . ?
C6 C3 C1 121.8(7) . . ?
C6 C3 C24 120.3(6) . . ?
C24 C3 C1 117.9(7) . . ?
O1 Al4 Al2 138.64(12) . . ?
O1 Al4 Al3 40.21(15) . 3_666 ?
O1 Al4 O4 98.52(15) . . ?
O1 Al4 O7 93.96(17) . . ?
O1 Al4 Al8 97.17(15) . . ?
O1 Al4 O14 170.9(2) . . ?
O1 Al4 O19 94.3(2) . . ?
Al3 Al4 Al2 135.61(9) 3_666 . ?
Al3 Al4 Al8 134.43(8) 3_666 . ?
O4 Al4 Al2 40.97(10) . . ?
O4 Al4 Al3 115.15(12) . 3_666 ?
O4 Al4 Al8 41.11(12) . . ?
O7 Al4 Al2 127.40(14) . . ?
O7 Al4 Al3 80.35(15) . 3_666 ?
O7 Al4 O4 164.5(2) . . ?
O7 Al4 Al8 128.17(17) . . ?
Al8 Al4 Al2 59.81(7) . . ?
O9 Al4 O1 76.92(19) 3_666 . ?
O9 Al4 Al2 98.28(13) 3_666 . ?
O9 Al4 Al3 40.77(12) 3_666 3_666 ?
O9 Al4 O4 99.25(16) 3_666 . ?
O9 Al4 O7 92.5(2) 3_666 . ?
O9 Al4 Al8 139.33(12) 3_666 . ?
O9 Al4 O14 95.4(2) 3_666 . ?
O9 Al4 O19 170.65(19) 3_666 . ?
O14 Al4 Al2 36.67(12) . . ?
O14 Al4 Al3 134.02(19) . 3_666 ?
O14 Al4 O4 77.62(15) . . ?
O14 Al4 O7 91.29(17) . . ?
O14 Al4 Al8 85.40(16) . . ?
O14 Al4 O19 93.1(2) . . ?
O19 Al4 Al2 86.25(13) . . ?
O19 Al4 Al3 131.86(14) . 3_666 ?
O19 Al4 O4 78.78(17) . . ?
O19 Al4 O7 91.20(19) . . ?
O19 Al4 Al8 37.69(11) . . ?
Al2 O4 Al4 98.03(16) . . ?
Al2 O4 H4 119.5 . . ?
Al4 O4 H4 119.5 . . ?
Al8 O4 Al2 97.54(17) . . ?
Al8 O4 Al4 97.75(16) . . ?
Al8 O4 H4 119.5 . . ?
O30 C4 C10 118.8(7) . . ?
O30 C4 O31 126.6(5) . . ?
O31 C4 C10 114.1(7) . . ?
Al1 Al5 Al7 134.83(9) . . ?
Al1 Al5 Al9 134.45(8) . 3_666 ?
O3 Al5 Al1 114.29(12) . . ?
O3 Al5 Al7 41.28(11) . . ?
O3 Al5 Al9 41.38(13) . 3_666 ?
Al9 Al5 Al7 59.93(7) 3_666 . ?
O12 Al5 Al1 40.25(16) . . ?
O12 Al5 O3 98.75(16) . . ?
O12 Al5 Al7 139.17(12) . . ?
O12 Al5 Al9 97.60(17) . 3_666 ?
O12 Al5 O21 94.0(2) . 3_666 ?
O12 Al5 O22 76.4(2) . . ?
O12 Al5 O31 93.15(17) . . ?
O12 Al5 O35 170.3(2) . . ?
O21 Al5 Al1 131.97(15) 3_666 . ?
O21 Al5 O3 79.26(18) 3_666 . ?
O21 Al5 Al7 86.78(14) 3_666 . ?
O21 Al5 Al9 37.88(12) 3_666 3_666 ?
O21 Al5 O31 90.0(2) 3_666 . ?
O22 Al5 Al1 40.12(12) . . ?
O22 Al5 O3 98.16(17) . . ?
O22 Al5 Al7 97.90(13) . . ?
O22 Al5 Al9 138.50(13) . 3_666 ?
O22 Al5 O21 169.7(2) . 3_666 ?
O22 Al5 O31 94.3(2) . . ?
O31 Al5 Al1 81.27(16) . . ?
O31 Al5 O3 164.4(2) . . ?
O31 Al5 Al7 127.68(15) . . ?
O31 Al5 Al9 127.1(2) . 3_666 ?
O35 Al5 Al1 132.6(2) . . ?
O35 Al5 O3 78.25(17) . . ?
O35 Al5 Al7 36.97(13) . . ?
O35 Al5 Al9 86.27(18) . 3_666 ?
O35 Al5 O21 94.5(2) . 3_666 ?
O35 Al5 O22 94.8(2) . . ?
O35 Al5 O31 91.56(18) . . ?
C1 O5 Al3 126.3(4) . 3_666 ?
C7 C5 C8 121.0(7) . . ?
C7 C5 C52 123.8(7) . . ?
C8 C5 C52 114.9(8) . . ?
O2 Al6 Al10 113.92(15) . . ?
O2 Al6 Al11 42.11(12) . . ?
O2 Al6 Al12 41.12(12) . . ?
O8 Al6 O2 98.95(19) . . ?
O8 Al6 Al10 40.12(12) . . ?
O8 Al6 Al11 97.85(14) . . ?
O8 Al6 Al12 139.24(16) . . ?
O8 Al6 O32 76.09(17) . . ?
O8 Al6 O33 92.9(2) . . ?
O8 Al6 O34 94.9(2) . . ?
O8 Al6 O36 171.2(2) . . ?
Al10 Al6 Al11 134.57(10) . . ?
Al10 Al6 Al12 134.58(10) . . ?
Al11 Al6 Al12 60.12(6) . . ?
O32 Al6 O2 97.91(19) . . ?
O32 Al6 Al10 39.76(12) . . ?
O32 Al6 Al11 138.92(17) . . ?
O32 Al6 Al12 98.04(14) . . ?
O32 Al6 O33 93.0(2) . . ?
O32 Al6 O36 96.0(2) . . ?
O33 Al6 O2 165.5(2) . . ?
O33 Al6 Al10 80.58(16) . . ?
O33 Al6 Al11 128.04(17) . . ?
O33 Al6 Al12 127.80(18) . . ?
O34 Al6 O2 79.2(2) . . ?
O34 Al6 Al10 132.93(17) . . ?
O34 Al6 Al11 37.12(16) . . ?
O34 Al6 Al12 86.02(15) . . ?
O34 Al6 O32 170.1(2) . . ?
O34 Al6 O33 91.5(2) . . ?
O34 Al6 O36 92.7(2) . . ?
O36 Al6 O2 78.25(19) . . ?
O36 Al6 Al10 133.45(18) . . ?
O36 Al6 Al11 85.67(16) . . ?
O36 Al6 Al12 37.15(16) . . ?
O36 Al6 O33 91.1(2) . . ?
Al1 O6 H6 119.9 . . ?
Al3 O6 Al1 96.82(15) . . ?
Al3 O6 H6 119.9 . . ?
Al10 O6 Al1 97.11(18) . . ?
Al10 O6 Al3 97.87(17) . . ?
Al10 O6 H6 119.9 . . ?
C3 C6 H6A 120.9 . . ?
C3 C6 C14 118.3(7) . . ?
C14 C6 H6A 120.9 . . ?
Al2 Al7 Al5 133.60(10) . . ?
Al2 Al7 Al9 134.40(8) . 3_666 ?
O3 Al7 Al2 113.42(12) . . ?
O3 Al7 Al5 40.99(10) . . ?
O3 Al7 Al9 41.14(13) . 3_666 ?
Al9 Al7 Al5 59.50(7) 3_666 . ?
O15 Al7 Al2 40.22(12) . . ?
O15 Al7 O3 97.01(18) . . ?
O15 Al7 Al5 96.65(14) . . ?
O15 Al7 Al9 137.27(13) . 3_666 ?
O15 Al7 O38 93.6(2) . . ?
O16 Al7 Al2 40.51(16) . . ?
O16 Al7 O3 98.48(16) . . ?
O16 Al7 Al5 138.56(13) . . ?
O16 Al7 Al9 97.80(16) . 3_666 ?
O16 Al7 O15 76.80(19) . . ?
O16 Al7 O37 94.5(2) . 3_666 ?
O16 Al7 O38 93.65(18) . . ?
O35 Al7 Al2 132.1(2) . . ?
O35 Al7 O3 77.84(16) . . ?
O35 Al7 Al5 36.85(13) . . ?
O35 Al7 Al9 85.80(18) . 3_666 ?
O35 Al7 O15 94.0(2) . . ?
O35 Al7 O16 169.7(2) . . ?
O35 Al7 O37 94.2(2) . 3_666 ?
O35 Al7 O38 91.50(19) . . ?
O37 Al7 Al2 133.14(16) 3_666 . ?
O37 Al7 O3 78.4(2) 3_666 . ?
O37 Al7 Al5 86.08(15) 3_666 . ?
O37 Al7 Al9 37.28(14) 3_666 3_666 ?
O37 Al7 O15 169.6(2) 3_666 . ?
O37 Al7 O38 92.7(2) 3_666 . ?
O38 Al7 Al2 81.08(17) . . ?
O38 Al7 O3 165.4(2) . . ?
O38 Al7 Al5 127.76(15) . . ?
O38 Al7 Al9 129.2(2) . 3_666 ?
C1 O7 Al4 127.6(4) . . ?
C5 C7 C21 118.9(6) . . ?
C5 C7 C38 119.6(8) . . ?
C21 C7 C38 121.5(8) . . ?
Al2 Al8 Al4 60.20(7) . . ?
O4 Al8 Al2 41.23(11) . . ?
O4 Al8 Al4 41.14(10) . . ?
O4 Al8 Al12 115.08(12) . . ?
O10 Al8 Al2 139.78(16) . . ?
O10 Al8 Al4 97.67(16) . . ?
O10 Al8 O4 99.45(19) . . ?
O10 Al8 Al12 39.31(14) . . ?
O10 Al8 O13 75.96(17) . . ?
O10 Al8 O18 170.26(18) . . ?
O10 Al8 O19 94.08(18) . . ?
O10 Al8 O26 91.9(2) . . ?
Al12 Al8 Al2 135.86(7) . . ?
Al12 Al8 Al4 133.87(8) . . ?
O13 Al8 Al2 98.86(14) . . ?
O13 Al8 Al4 139.30(16) . . ?
O13 Al8 O4 99.42(18) . . ?
O13 Al8 Al12 40.38(13) . . ?
O13 Al8 O19 169.67(19) . . ?
O13 Al8 O26 91.5(2) . . ?
O18 Al8 Al2 37.61(17) . . ?
O18 Al8 Al4 87.35(17) . . ?
O18 Al8 O4 78.8(2) . . ?
O18 Al8 Al12 132.82(16) . . ?
O18 Al8 O13 94.78(18) . . ?
O18 Al8 O19 95.00(19) . . ?
O18 Al8 O26 91.4(2) . . ?
O19 Al8 Al2 86.93(16) . . ?
O19 Al8 Al4 38.15(15) . . ?
O19 Al8 O4 79.26(18) . . ?
O19 Al8 Al12 130.97(16) . . ?
O19 Al8 O26 91.6(2) . . ?
O26 Al8 Al2 128.3(2) . . ?
O26 Al8 Al4 129.12(18) . . ?
O26 Al8 O4 165.8(2) . . ?
O26 Al8 Al12 79.1(2) . . ?
Al6 O8 H8 129.7 . . ?
Al6 O8 Al10 100.68(19) . . ?
Al10 O8 H8 129.7 . . ?
C5 C8 H8A 121.1 . . ?
C10 C8 C5 117.8(7) . . ?
C10 C8 H8A 121.1 . . ?
O3 Al9 Al5 41.61(10) 3_666 3_666 ?
O3 Al9 Al7 41.66(11) 3_666 3_666 ?
O3 Al9 Al11 115.27(12) 3_666 . ?
Al5 Al9 Al7 60.56(7) 3_666 3_666 ?
Al11 Al9 Al5 134.87(8) . 3_666 ?
Al11 Al9 Al7 135.64(7) . 3_666 ?
O11 Al9 O3 99.81(18) . 3_666 ?
O11 Al9 Al5 98.92(16) . 3_666 ?
O11 Al9 Al7 140.34(16) . 3_666 ?
O11 Al9 Al11 38.87(15) . . ?
O11 Al9 O24 93.1(2) . . ?
O21 Al9 O3 80.55(19) . 3_666 ?
O21 Al9 Al5 38.95(16) . 3_666 ?
O21 Al9 Al7 88.13(18) . 3_666 ?
O21 Al9 Al11 130.86(17) . . ?
O21 Al9 O11 94.8(2) . . ?
O21 Al9 O23 169.5(2) . . ?
O21 Al9 O24 89.5(2) . . ?
O23 Al9 O3 98.46(17) . 3_666 ?
O23 Al9 Al5 138.91(15) . 3_666 ?
O23 Al9 Al7 98.12(14) . 3_666 ?
O23 Al9 Al11 40.27(13) . . ?
O23 Al9 O11 74.97(18) . . ?
O23 Al9 O24 93.5(2) . . ?
O24 Al9 O3 164.3(2) . 3_666 ?
O24 Al9 Al5 127.59(18) . 3_666 ?
O24 Al9 Al7 126.51(18) . 3_666 ?
O24 Al9 Al11 80.4(2) . . ?
O37 Al9 O3 79.3(2) . 3_666 ?
O37 Al9 Al5 87.3(2) . 3_666 ?
O37 Al9 Al7 37.61(19) . 3_666 ?
O37 Al9 Al11 132.28(19) . . ?
O37 Al9 O11 169.6(2) . . ?
O37 Al9 O21 95.2(2) . . ?
O37 Al9 O23 94.90(19) . . ?
O37 Al9 O24 89.6(2) . . ?
Al3 O9 H9 130.3 . . ?
Al4 O9 Al3 99.4(2) 3_666 . ?
Al4 O9 H9 130.3 3_666 . ?
O38 C9 C35 117.4(8) . . ?
O40 C9 C35 117.7(8) . . ?
O40 C9 O38 124.8(6) . . ?
Al1 Al10 Al3 59.83(7) . . ?
Al6 Al10 Al1 135.95(8) . . ?
Al6 Al10 Al3 134.64(8) . . ?
O6 Al10 Al1 41.68(11) . . ?
O6 Al10 Al3 41.09(11) . . ?
O6 Al10 Al6 115.03(11) . . ?
O8 Al10 Al1 140.09(17) . . ?
O8 Al10 Al3 98.54(15) . . ?
O8 Al10 Al6 39.20(13) . . ?
O8 Al10 O6 99.35(18) . . ?
O8 Al10 O27 92.7(2) . . ?
O17 Al10 Al1 86.41(16) . . ?
O17 Al10 Al3 37.05(16) . . ?
O17 Al10 Al6 131.09(15) . . ?
O17 Al10 O6 78.1(2) . . ?
O17 Al10 O8 94.04(18) . . ?
O17 Al10 O27 90.8(2) . . ?
O25 Al10 Al1 38.03(17) . . ?
O25 Al10 Al3 86.83(17) . . ?
O25 Al10 Al6 132.97(17) . . ?
O25 Al10 O6 79.7(2) . . ?
O25 Al10 O8 170.75(19) . . ?
O25 Al10 O17 94.77(19) . . ?
O25 Al10 O27 90.0(2) . . ?
O25 Al10 O32 95.87(19) . . ?
O27 Al10 Al1 127.22(16) . . ?
O27 Al10 Al3 127.00(16) . . ?
O27 Al10 Al6 80.80(16) . . ?
O27 Al10 O6 164.15(19) . . ?
O32 Al10 Al1 99.47(16) . . ?
O32 Al10 Al3 139.67(17) . . ?
O32 Al10 Al6 39.68(14) . . ?
O32 Al10 O6 99.71(19) . . ?
O32 Al10 O8 75.16(17) . . ?
O32 Al10 O17 168.58(19) . . ?
O32 Al10 O27 93.3(2) . . ?
Al8 O10 H10 129.3 . . ?
Al8 O10 Al12 101.47(19) . . ?
Al12 O10 H10 129.3 . . ?
C8 C10 C4 116.9(7) . . ?
C26 C10 C4 120.7(7) . . ?
C26 C10 C8 122.3(5) . . ?
O2 Al11 Al6 41.19(12) . . ?
O2 Al11 Al9 115.64(17) . . ?
O2 Al11 Al12 41.24(12) . . ?
Al6 Al11 Al12 60.09(6) . . ?
Al9 Al11 Al6 135.43(9) . . ?
Al9 Al11 Al12 135.31(10) . . ?
O11 Al11 O2 98.9(2) . . ?
O11 Al11 Al6 139.19(16) . . ?
O11 Al11 Al9 40.61(14) . . ?
O11 Al11 Al12 97.65(15) . . ?
O11 Al11 O23 76.42(19) . . ?
O11 Al11 O28 93.3(2) . . ?
O11 Al11 O29 93.4(2) . . ?
O11 Al11 O34 170.7(2) . . ?
O23 Al11 O2 99.16(18) . . ?
O23 Al11 Al6 98.25(12) . . ?
O23 Al11 Al9 40.10(12) . . ?
O23 Al11 Al12 139.33(14) . . ?
O23 Al11 O28 93.7(2) . . ?
O28 Al11 O2 164.0(3) . . ?
O28 Al11 Al6 127.5(2) . . ?
O28 Al11 Al9 80.4(2) . . ?
O28 Al11 Al12 126.99(19) . . ?
O29 Al11 O2 78.75(18) . . ?
O29 Al11 Al6 87.13(15) . . ?
O29 Al11 Al9 131.42(16) . . ?
O29 Al11 Al12 37.52(14) . . ?
O29 Al11 O23 169.3(2) . . ?
O29 Al11 O28 90.4(2) . . ?
O29 Al11 O34 94.4(2) . . ?
O34 Al11 O2 77.7(2) . . ?
O34 Al11 Al6 36.49(16) . . ?
O34 Al11 Al9 133.12(18) . . ?
O34 Al11 Al12 85.54(17) . . ?
O34 Al11 O23 95.4(2) . . ?
O34 Al11 O28 91.7(2) . . ?
Al9 O11 H11 129.7 . . ?
Al11 O11 Al9 100.5(2) . . ?
Al11 O11 H11 129.7 . . ?
C19 C11 C14 118.1(6) . . ?
C19 C11 C25 123.3(8) . . ?
C25 C11 C14 118.6(8) . . ?
O2 Al12 Al6 40.90(13) . . ?
O2 Al12 Al8 114.07(16) . . ?
O2 Al12 Al11 41.93(12) . . ?
Al6 Al12 Al11 59.79(6) . . ?
Al8 Al12 Al6 133.66(9) . . ?
Al8 Al12 Al11 135.69(10) . . ?
O10 Al12 O2 99.9(2) . . ?
O10 Al12 Al6 139.61(16) . . ?
O10 Al12 Al8 39.22(12) . . ?
O10 Al12 Al11 100.06(14) . . ?
O10 Al12 O13 75.26(18) . . ?
O10 Al12 O29 96.10(19) . . ?
O10 Al12 O36 169.4(2) . . ?
O10 Al12 O39 92.7(2) . . ?
O13 Al12 O2 97.70(18) . . ?
O13 Al12 Al6 97.04(12) . . ?
O13 Al12 Al8 39.73(12) . . ?
O13 Al12 Al11 138.80(15) . . ?
O13 Al12 O39 94.6(2) . . ?
O29 Al12 O2 78.92(18) . . ?
O29 Al12 Al6 86.47(14) . . ?
O29 Al12 Al8 133.40(16) . . ?
O29 Al12 Al11 36.99(14) . . ?
O29 Al12 O13 170.2(2) . . ?
O29 Al12 O39 90.4(2) . . ?
O36 Al12 O2 77.81(19) . . ?
O36 Al12 Al6 36.93(15) . . ?
O36 Al12 Al8 132.21(19) . . ?
O36 Al12 Al11 85.22(18) . . ?
O36 Al12 O13 94.7(2) . . ?
O36 Al12 O29 93.6(2) . . ?
O36 Al12 O39 91.4(2) . . ?
O39 Al12 O2 164.2(2) . . ?
O39 Al12 Al6 127.61(18) . . ?
O39 Al12 Al8 81.74(19) . . ?
O39 Al12 Al11 126.56(18) . . ?
Al1 O12 H12 129.9 . . ?
Al5 O12 Al1 100.1(2) . . ?
Al5 O12 H12 129.9 . . ?
Al8 O13 Al12 99.89(18) . . ?
Al8 O13 H13 130.1 . . ?
Al12 O13 H13 130.1 . . ?
Al2 O14 Al4 105.82(19) . . ?
C34 O14 Al2 127.1(4) . . ?
C34 O14 Al4 126.5(4) . . ?
C11 C14 C6 121.1(7) . . ?
C37 C14 C6 121.9(8) . . ?
C37 C14 C11 116.9(7) . . ?
Al2 O15 Al7 99.2(2) . . ?
Al2 O15 H15 130.4 . . ?
Al7 O15 H15 130.4 . . ?
C16 C15 C23 119.2(8) . . ?
C16 C15 C68 121.9(10) . . ?
C68 C15 C23 118.9(8) . . ?
Al2 O16 H16 130.3 . . ?
Al7 O16 Al2 99.4(2) . . ?
Al7 O16 H16 130.3 . . ?
C15 C16 H16A 119.3 . . ?
C15 C16 C29 121.3(10) . . ?
C29 C16 H16A 119.3 . . ?
Al3 O17 Al10 105.8(2) . . ?
C70 O17 Al3 129.3(6) . . ?
C70 O17 Al10 123.2(6) . . ?
Al8 O18 Al2 105.1(2) . . ?
C76 O18 Al2 124.6(6) . . ?
C76 O18 Al8 120.5(6) . . ?
C36 C18 C67 114.2(9) . . ?
C39 C18 C36 121.8(10) . . ?
C39 C18 C67 123.9(9) . . ?
Al8 O19 Al4 104.16(18) . . ?
C42 O19 Al4 126.9(5) . . ?
C42 O19 Al8 128.8(5) . . ?
C11 C19 H19 120.0 . . ?
C11 C19 C24 120.0(7) . . ?
C24 C19 H19 120.0 . . ?
Al3 O20 Al1 106.10(17) . . ?
C69 O20 Al1 123.7(5) . . ?
C69 O20 Al3 127.0(5) . . ?
C22 C20 C47 120.0 . . ?
C22 C20 C44 118.8(8) . . ?
C47 C20 C44 121.2(8) . . ?
C60 C22 C20 120.0 . . ?
C36 C22 C20 119.2(7) . . ?
C36 C22 C60 120.7(7) . . ?
C22 C60 H60 120.0 . . ?
C66 C60 C22 120.0 . . ?
C66 C60 H60 120.0 . . ?
C60 C66 H66 120.0 . . ?
C60 C66 C73 120.0 . . ?
C73 C66 H66 120.0 . . ?
C66 C73 H73 120.0 . . ?
C66 C73 C47 120.0 . . ?
C47 C73 H73 120.0 . . ?
C20 C47 H47 120.0 . . ?
C73 C47 C20 120.0 . . ?
C73 C47 H47 120.0 . . ?
Al9 O21 Al5 103.17(19) . 3_666 ?
C45 O21 Al5 124.6(5) . 3_666 ?
C45 O21 Al9 129.1(6) . . ?
C7 C21 H21 119.3 . . ?
C7 C21 C26 121.4(8) . . ?
C26 C21 H21 119.3 . . ?
Al1 O22 H22 130.0 . . ?
Al5 O22 Al1 99.9(2) . . ?
Al5 O22 H22 130.0 . . ?
Al9 O23 Al11 99.64(17) . . ?
Al9 O23 H23 130.2 . . ?
Al11 O23 H23 130.2 . . ?
C15 C23 H23A 121.8 . . ?
C27 C23 C15 116.5(10) . . ?
C27 C23 H23A 121.8 . . ?
C61 O24 Al9 125.2(5) . . ?
C3 C24 C19 122.2(7) . . ?
C3 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
Al10 O25 Al1 104.7(2) . . ?
C77 O25 Al1 129.5(5) . . ?
C77 O25 Al10 124.1(6) . . ?
C11 C25 H25 119.8 . . ?
C43 C25 C11 120.5(9) . . ?
C43 C25 H25 119.8 . . ?
C68 O26 Al8 127.8(6) . . ?
C10 C26 C21 118.0(7) . . ?
C10 C26 H26 121.0 . . ?
C21 C26 H26 121.0 . . ?
C67 O27 Al10 127.0(5) . . ?
C23 C27 H27 119.4 . . ?
C28 C27 C23 121.2(11) . . ?
C28 C27 H27 119.4 . . ?
C61 O28 Al11 125.0(6) . . ?
C27 C28 C29 122.5(8) . . ?
C27 C28 C33 117.5(8) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 C16 118.9(8) . . ?
C30 C29 C16 121.1(8) . . ?
C30 C29 C28 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
Al11 O29 Al12 105.5(2) . . ?
C48 O29 Al11 124.8(6) . . ?
C48 O29 Al12 127.1(6) . . ?
C4 O30 Al1 126.3(4) . . ?
C4 O31 Al5 124.9(4) . . ?
Al6 O32 Al10 100.6(2) . . ?
Al6 O32 H32A 129.7 . . ?
Al10 O32 H32A 129.7 . . ?
C67 O33 Al6 126.6(6) . . ?
Al6 O34 Al11 106.4(3) . . ?
C71 O34 Al6 125.2(5) . . ?
C71 O34 Al11 127.0(6) . . ?
O14 C34 H34A 109.5 . . ?
O14 C34 H34B 109.5 . . ?
O14 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al5 O35 Al7 106.2(2) . . ?
C78 O35 Al5 123.0(5) . . ?
C78 O35 Al7 128.9(5) . . ?
C41 C35 C9 118.2(8) . . ?
C75 C35 C9 123.7(9) . . ?
C75 C35 C41 117.6(8) . . ?
Al6 O36 Al12 105.9(3) . . ?
C72 O36 Al6 129.8(6) . . ?
C72 O36 Al12 119.2(6) . . ?
C18 C36 H36 120.1 . . ?
C22 C36 C18 119.8(10) . . ?
C22 C36 H36 120.1 . . ?
Al9 O37 Al7 105.1(2) . 3_666 ?
C49 O37 Al7 130.7(6) . 3_666 ?
C49 O37 Al9 121.4(6) . . ?
C14 C37 H37 118.3 . . ?
C50 C37 C14 123.4(9) . . ?
C50 C37 H37 118.3 . . ?
C9 O38 Al7 126.0(4) . . ?
C7 C38 H38 122.5 . . ?
C7 C38 C53 115.1(9) . . ?
C53 C38 H38 122.5 . . ?
C68 O39 Al12 123.3(6) . . ?
C18 C39 H39 119.5 . . ?
C18 C39 C44 121.0(11) . . ?
C44 C39 H39 119.5 . . ?
C9 O40 Al2 128.1(5) . . ?
C2 C40 H40 119.4 . . ?
C2 C40 C65 121.1(11) . . ?
C65 C40 H40 119.4 . . ?
C35 C41 H41 121.1 . . ?
C54 C41 C35 117.7(8) . . ?
C54 C41 H41 121.1 . . ?
O19 C42 H42A 109.5 . . ?
O19 C42 H42B 109.5 . . ?
O19 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C25 C43 H43 119.7 . . ?
C25 C43 C50 120.6(9) . . ?
C50 C43 H43 119.7 . . ?
C20 C44 H44 120.4 . . ?
C39 C44 C20 119.2(12) . . ?
C39 C44 H44 120.4 . . ?
O21 C45 H45A 109.5 . . ?
O21 C45 H45B 109.5 . . ?
O21 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O29 C48 H48A 109.5 . . ?
O29 C48 H48B 109.5 . . ?
O29 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O37 C49 H49A 109.5 . . ?
O37 C49 H49B 109.5 . . ?
O37 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C50 C43 119.9(10) . . ?
C37 C50 H50 120.0 . . ?
C43 C50 H50 120.0 . . ?
C52 C51 H51 118.2 . . ?
C52 C51 C53 123.5(10) . . ?
C53 C51 H51 118.2 . . ?
C5 C52 H52 122.6 . . ?
C51 C52 C5 114.9(10) . . ?
C51 C52 H52 122.6 . . ?
C38 C53 H53 119.0 . . ?
C51 C53 C38 122.0(9) . . ?
C51 C53 H53 119.0 . . ?
C41 C54 C55 118.6(7) . . ?
C41 C54 C59 121.4(7) . . ?
C55 C54 C59 120.0 . . ?
C54 C55 C56 120.0 . . ?
C74 C55 C54 121.3(8) . . ?
C74 C55 C56 118.7(9) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
O24 C61 C2 113.2(8) . . ?
O24 C61 O28 129.0(8) . . ?
O28 C61 C2 117.8(10) . . ?
C2 C62 H62 121.8 . . ?
C2 C62 C13 116.3(10) . . ?
C13 C62 H62 121.8 . . ?
C13 C63 H63 120.0 . . ?
C13 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C13 C62 120.6(7) . . ?
C63 C13 C17 120.0 . . ?
C17 C13 C62 119.4(7) . . ?
C13 C17 C12 120.0 . . ?
C65 C17 C13 118.9(7) . . ?
C65 C17 C12 121.0(7) . . ?
C17 C12 H12A 120.0 . . ?
C46 C12 C17 120.0 . . ?
C46 C12 H12A 120.0 . . ?
C12 C46 H46 120.0 . . ?
C12 C46 C64 120.0 . . ?
C64 C46 H46 120.0 . . ?
C63 C64 H64 120.0 . . ?
C46 C64 C63 120.0 . . ?
C46 C64 H64 120.0 . . ?
C40 C65 H65 120.1 . . ?
C17 C65 C40 119.7(11) . . ?
C17 C65 H65 120.1 . . ?
O27 C67 C18 120.5(7) . . ?
O27 C67 O33 124.8(8) . . ?
O33 C67 C18 114.7(8) . . ?
O26 C68 C15 116.5(9) . . ?
O26 C68 O39 126.7(8) . . ?
O39 C68 C15 116.5(10) . . ?
O20 C69 H69A 109.5 . . ?
O20 C69 H69B 109.5 . . ?
O20 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O34 C71 H71A 109.5 . . ?
O34 C71 H71B 109.5 . . ?
O34 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O36 C72 H72A 109.5 . . ?
O36 C72 H72B 109.5 . . ?
O36 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C55 C74 H74 119.3 . . ?
C55 C74 C75 121.3(13) . . ?
C75 C74 H74 119.3 . . ?
C35 C75 H75 118.7 . . ?
C74 C75 C35 122.7(12) . . ?
C74 C75 H75 118.7 . . ?
O18 C76 H76A 109.5 . . ?
O18 C76 H76B 109.5 . . ?
O18 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O25 C77 H77A 109.5 . . ?
O25 C77 H77B 109.5 . . ?
O25 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O35 C78 H78A 109.5 . . ?
O35 C78 H78B 109.5 . . ?
O35 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

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
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Al1 Al3 O9 Al4 -108.5(2) . . . 3_666 ?
Al1 Al3 O17 Al10 -41.24(15) . . . . ?
Al1 Al3 O17 C70 154.0(6) . . . . ?
Al1 Al3 O20 C69 160.4(8) . . . . ?
Al1 Al5 O35 Al7 111.8(2) . . . . ?
Al1 Al5 O35 C78 -53.7(8) . . . . ?
Al1 Al10 O17 Al3 41.16(16) . . . . ?
Al1 Al10 O17 C70 -152.9(6) . . . . ?
Al1 Al10 O25 C77 -166.6(6) . . . . ?
Al1 Al10 O32 Al6 -160.08(16) . . . . ?
O1 Al3 O9 Al4 -21.37(16) 3_666 . . 3_666 ?
O1 Al3 O17 Al10 80.2(10) 3_666 . . . ?
O1 Al3 O17 C70 -84.6(11) 3_666 . . . ?
O1 Al3 O20 Al1 -97.1(2) 3_666 . . . ?
O1 Al3 O20 C69 63.3(7) 3_666 . . . ?
O1 Al4 O19 Al8 -96.22(19) . . . . ?
O1 Al4 O19 C42 87.9(6) . . . . ?
C1 C3 C6 C14 -179.5(6) . . . . ?
C1 C3 C24 C19 177.9(6) . . . . ?
Al2 Al4 O14 C34 171.9(8) . . . . ?
Al2 Al4 O19 Al8 42.32(16) . . . . ?
Al2 Al4 O19 C42 -133.6(6) . . . . ?
Al2 Al7 O35 Al5 -110.2(3) . . . . ?
Al2 Al7 O35 C78 54.2(9) . . . . ?
Al2 Al8 O10 Al12 -108.1(2) . . . . ?
Al2 Al8 O13 Al12 159.70(15) . . . . ?
Al2 Al8 O18 C76 147.4(6) . . . . ?
Al2 Al8 O19 Al4 -42.49(16) . . . . ?
Al2 Al8 O19 C42 133.3(6) . . . . ?
O2 Al6 O8 Al10 -116.8(2) . . . . ?
O2 Al6 O32 Al10 118.2(2) . . . . ?
O2 Al6 O34 Al11 -1.7(2) . . . . ?
O2 Al6 O34 C71 -168.6(8) . . . . ?
O2 Al6 O36 Al12 1.4(2) . . . . ?
O2 Al6 O36 C72 155.3(10) . . . . ?
O2 Al11 O11 Al9 -119.32(19) . . . . ?
O2 Al11 O23 Al9 119.28(19) . . . . ?
O2 Al11 O29 Al12 -0.3(2) . . . . ?
O2 Al11 O29 C48 -163.3(7) . . . . ?
O2 Al11 O34 Al6 1.7(2) . . . . ?
O2 Al11 O34 C71 168.3(8) . . . . ?
O2 Al12 O13 Al8 -118.8(2) . . . . ?
O2 Al12 O29 Al11 0.3(2) . . . . ?
O2 Al12 O29 C48 162.8(8) . . . . ?
O2 Al12 O36 Al6 -1.4(2) . . . . ?
O2 Al12 O36 C72 -158.6(8) . . . . ?
C2 C40 C65 C17 0.6(14) . . . . ?
C2 C62 C13 C63 -179.2(7) . . . . ?
C2 C62 C13 C17 1.5(10) . . . . ?
Al3 Al1 O12 Al5 -160.38(12) . . . . ?
Al3 Al1 O20 C69 -161.2(8) . . . . ?
Al3 Al1 O22 Al5 107.6(3) . . . . ?
Al3 Al1 O25 Al10 41.94(17) . . . . ?
Al3 Al1 O25 C77 -152.5(6) . . . . ?
Al3 O1 Al4 Al2 109.4(2) 3_666 . . . ?
Al3 O1 Al4 O4 119.24(17) 3_666 . . . ?
Al3 O1 Al4 O7 -70.0(2) 3_666 . . . ?
Al3 O1 Al4 Al8 160.73(11) 3_666 . . . ?
Al3 O1 Al4 O9 21.65(15) 3_666 . . 3_666 ?
Al3 O1 Al4 O19 -161.49(15) 3_666 . . . ?
Al3 Al4 O14 Al2 111.5(2) 3_666 . . . ?
Al3 Al4 O14 C34 -76.7(7) 3_666 . . . ?
Al3 Al4 O19 Al8 -112.19(17) 3_666 . . . ?
Al3 Al4 O19 C42 71.9(6) 3_666 . . . ?
Al3 Al10 O17 C70 166.0(7) . . . . ?
Al3 Al10 O25 Al1 -41.75(17) . . . . ?
Al3 Al10 O25 C77 151.7(6) . . . . ?
Al3 Al10 O32 Al6 -106.3(3) . . . . ?
O3 Al5 O12 Al1 117.54(18) . . . . ?
O3 Al5 O22 Al1 -118.34(17) . . . . ?
O3 Al5 O35 Al7 -0.5(2) . . . . ?
O3 Al5 O35 C78 -166.0(8) . . . . ?
O3 Al7 O15 Al2 118.35(17) . . . . ?
O3 Al7 O16 Al2 -116.37(19) . . . . ?
O3 Al7 O35 Al5 0.5(2) . . . . ?
O3 Al7 O35 C78 164.9(9) . . . . ?
O3 Al9 O11 Al11 118.42(19) 3_666 . . . ?
O3 Al9 O21 Al5 0.91(18) 3_666 . . 3_666 ?
O3 Al9 O21 C45 161.1(6) 3_666 . . . ?
O3 Al9 O23 Al11 -119.49(18) 3_666 . . . ?
O3 Al9 O37 Al7 -0.75(18) 3_666 . . 3_666 ?
O3 Al9 O37 C49 -163.9(5) 3_666 . . . ?
C3 C1 O5 Al3 -174.8(4) . . . 3_666 ?
C3 C1 O7 Al4 174.6(4) . . . . ?
C3 C6 C14 C11 1.7(12) . . . . ?
C3 C6 C14 C37 -175.6(9) . . . . ?
Al4 Al2 O14 C34 -171.8(8) . . . . ?
Al4 Al2 O15 Al7 -107.4(3) . . . . ?
Al4 Al2 O16 Al7 160.04(13) . . . . ?
Al4 Al2 O18 Al8 -40.87(16) . . . . ?
Al4 Al2 O18 C76 173.4(5) . . . . ?
Al4 Al3 O17 Al10 113.92(18) 3_666 . . . ?
Al4 Al3 O17 C70 -50.9(7) 3_666 . . . ?
Al4 Al3 O20 Al1 -113.2(2) 3_666 . . . ?
Al4 Al3 O20 C69 47.2(7) 3_666 . . . ?
Al4 Al8 O10 Al12 -159.95(15) . . . . ?
Al4 Al8 O13 Al12 105.9(2) . . . . ?
Al4 Al8 O18 Al2 40.96(16) . . . . ?
Al4 Al8 O18 C76 -171.6(5) . . . . ?
Al4 Al8 O19 C42 175.8(7) . . . . ?
O4 Al2 O14 Al4 1.7(2) . . . . ?
O4 Al2 O14 C34 -170.1(7) . . . . ?
O4 Al2 O15 Al7 -118.99(19) . . . . ?
O4 Al2 O16 Al7 118.60(16) . . . . ?
O4 Al2 O18 Al8 -0.36(17) . . . . ?
O4 Al2 O18 C76 -146.1(6) . . . . ?
O4 Al4 O14 Al2 -1.7(2) . . . . ?
O4 Al4 O14 C34 170.2(7) . . . . ?
O4 Al4 O19 Al8 1.64(18) . . . . ?
O4 Al4 O19 C42 -174.2(6) . . . . ?
O4 Al8 O10 Al12 -118.36(19) . . . . ?
O4 Al8 O13 Al12 117.92(19) . . . . ?
O4 Al8 O18 Al2 0.36(17) . . . . ?
O4 Al8 O18 C76 147.8(5) . . . . ?
O4 Al8 O19 Al4 -1.64(18) . . . . ?
O4 Al8 O19 C42 174.1(6) . . . . ?
C4 C10 C26 C21 175.7(7) . . . . ?
Al5 Al1 O20 Al3 112.3(2) . . . . ?
Al5 Al1 O20 C69 -48.9(7) . . . . ?
Al5 Al1 O25 Al10 -113.02(19) . . . . ?
Al5 Al1 O25 C77 52.5(6) . . . . ?
Al5 Al7 O15 Al2 159.65(14) . . . . ?
Al5 Al7 O16 Al2 -106.2(3) . . . . ?
Al5 Al7 O35 C78 164.4(10) . . . . ?
Al5 Al9 O11 Al11 160.61(15) 3_666 . . . ?
Al5 Al9 O21 C45 160.2(7) 3_666 . . . ?
Al5 Al9 O23 Al11 -107.9(2) 3_666 . . . ?
Al5 Al9 O37 Al7 -41.91(18) 3_666 . . 3_666 ?
Al5 Al9 O37 C49 154.9(5) 3_666 . . . ?
O5 C1 C3 C6 -2.0(9) . . . . ?
O5 C1 C3 C24 179.5(6) . . . . ?
O5 C1 O7 Al4 -2.5(10) . . . . ?
O5 Al3 O9 Al4 72.3(2) 3_666 . . 3_666 ?
O5 Al3 O17 Al10 -168.5(2) 3_666 . . . ?
O5 Al3 O17 C70 26.7(6) 3_666 . . . ?
O5 Al3 O20 Al1 168.7(3) 3_666 . . . ?
O5 Al3 O20 C69 -31.0(7) 3_666 . . . ?
C5 C7 C21 C26 -2.2(13) . . . . ?
C5 C7 C38 C53 -0.4(13) . . . . ?
C5 C8 C10 C4 -177.7(6) . . . . ?
C5 C8 C10 C26 7.1(11) . . . . ?
Al6 O8 Al10 Al1 107.9(2) . . . . ?
Al6 O8 Al10 Al3 160.07(16) . . . . ?
Al6 O8 Al10 O6 118.46(19) . . . . ?
Al6 O8 Al10 O17 -162.9(2) . . . . ?
Al6 O8 Al10 O27 -71.9(2) . . . . ?
Al6 O8 Al10 O32 20.8(2) . . . . ?
Al6 Al10 O17 Al3 -113.1(2) . . . . ?
Al6 Al10 O17 C70 52.8(7) . . . . ?
Al6 Al10 O25 Al1 113.8(2) . . . . ?
Al6 Al10 O25 C77 -52.8(6) . . . . ?
Al6 Al11 O11 Al9 -108.9(2) . . . . ?
Al6 Al11 O23 Al9 160.96(15) . . . . ?
Al6 Al11 O29 Al12 -41.0(2) . . . . ?
Al6 Al11 O29 C48 156.0(7) . . . . ?
Al6 Al11 O34 C71 166.6(9) . . . . ?
Al6 Al12 O13 Al8 -160.03(16) . . . . ?
Al6 Al12 O29 Al11 40.9(2) . . . . ?
Al6 Al12 O29 C48 -156.7(7) . . . . ?
Al6 Al12 O36 C72 -157.2(9) . . . . ?
Al6 O33 C67 C18 175.2(5) . . . . ?
Al6 O33 C67 O27 -5.7(11) . . . . ?
O6 Al1 O12 Al5 -118.45(16) . . . . ?
O6 Al1 O20 Al3 -1.6(2) . . . . ?
O6 Al1 O20 C69 -162.8(7) . . . . ?
O6 Al1 O22 Al5 118.76(19) . . . . ?
O6 Al1 O25 Al10 0.95(17) . . . . ?
O6 Al1 O25 C77 166.5(6) . . . . ?
O6 Al3 O9 Al4 -119.04(19) . . . 3_666 ?
O6 Al3 O17 Al10 0.11(17) . . . . ?
O6 Al3 O17 C70 -164.7(7) . . . . ?
O6 Al3 O20 Al1 1.6(2) . . . . ?
O6 Al3 O20 C69 162.0(7) . . . . ?
O6 Al10 O17 Al3 -0.11(17) . . . . ?
O6 Al10 O17 C70 165.8(6) . . . . ?
O6 Al10 O25 Al1 -0.96(17) . . . . ?
O6 Al10 O25 C77 -167.5(6) . . . . ?
O6 Al10 O32 Al6 -117.8(2) . . . . ?
C6 C3 C24 C19 -0.6(11) . . . . ?
C6 C14 C37 C50 178.9(9) . . . . ?
Al7 Al2 O14 Al4 -112.6(2) . . . . ?
Al7 Al2 O14 C34 75.6(7) . . . . ?
Al7 Al2 O18 Al8 114.10(18) . . . . ?
Al7 Al2 O18 C76 -31.6(6) . . . . ?
Al7 Al5 O12 Al1 107.6(3) . . . . ?
Al7 Al5 O22 Al1 -160.04(13) . . . . ?
Al7 Al5 O35 C78 -165.5(9) . . . . ?
Al7 Al9 O11 Al11 106.8(3) 3_666 . . . ?
Al7 Al9 O21 Al5 42.12(17) 3_666 . . 3_666 ?
Al7 Al9 O21 C45 -157.7(6) 3_666 . . . ?
Al7 Al9 O23 Al11 -161.61(14) 3_666 . . . ?
Al7 Al9 O37 C49 -163.1(6) 3_666 . . . ?
O7 C1 C3 C6 -179.4(7) . . . . ?
O7 C1 C3 C24 2.1(9) . . . . ?
O7 C1 O5 Al3 2.4(10) . . . 3_666 ?
O7 Al4 O14 Al2 -170.7(3) . . . . ?
O7 Al4 O14 C34 1.1(7) . . . . ?
O7 Al4 O19 Al8 169.7(2) . . . . ?
O7 Al4 O19 C42 -6.2(6) . . . . ?
C7 C5 C8 C10 -2.3(11) . . . . ?
C7 C5 C52 C51 -6.7(14) . . . . ?
C7 C21 C26 C10 6.8(13) . . . . ?
C7 C38 C53 C51 -9.3(15) . . . . ?
Al8 Al2 O14 Al4 42.6(2) . . . . ?
Al8 Al2 O14 C34 -129.2(6) . . . . ?
Al8 Al2 O15 Al7 -160.75(13) . . . . ?
Al8 Al2 O16 Al7 109.01(19) . . . . ?
Al8 Al2 O18 C76 -145.7(6) . . . . ?
Al8 Al4 O14 Al2 -42.5(2) . . . . ?
Al8 Al4 O14 C34 129.3(6) . . . . ?
Al8 Al4 O19 C42 -175.9(7) . . . . ?
Al8 O10 Al12 O2 116.12(19) . . . . ?
Al8 O10 Al12 Al6 104.2(2) . . . . ?
Al8 O10 Al12 Al11 158.73(15) . . . . ?
Al8 O10 Al12 O13 20.70(19) . . . . ?
Al8 O10 Al12 O29 -164.1(2) . . . . ?
Al8 O10 Al12 O36 39.4(13) . . . . ?
Al8 O10 Al12 O39 -73.4(2) . . . . ?
Al8 Al12 O29 Al11 -112.4(2) . . . . ?
Al8 Al12 O29 C48 50.0(8) . . . . ?
Al8 Al12 O36 Al6 110.2(2) . . . . ?
Al8 Al12 O36 C72 -47.1(9) . . . . ?
Al8 O26 C68 C15 170.4(4) . . . . ?
Al8 O26 C68 O39 -16.5(13) . . . . ?
O8 Al6 O32 Al10 20.9(2) . . . . ?
O8 Al6 O34 Al11 96.5(3) . . . . ?
O8 Al6 O34 C71 -70.5(7) . . . . ?
O8 Al10 O17 Al3 -98.8(2) . . . . ?
O8 Al10 O17 C70 67.1(6) . . . . ?
O8 Al10 O32 Al6 -20.6(2) . . . . ?
C8 C5 C7 C21 0.0(13) . . . . ?
C8 C5 C7 C38 -178.5(7) . . . . ?
C8 C5 C52 C51 179.8(8) . . . . ?
C8 C10 C26 C21 -9.2(12) . . . . ?
Al9 Al5 O12 Al1 159.35(12) 3_666 . . . ?
Al9 Al5 O22 Al1 -107.38(19) 3_666 . . . ?
Al9 Al5 O35 Al7 -41.6(2) 3_666 . . . ?
Al9 Al5 O35 C78 152.9(8) 3_666 . . . ?
Al9 Al7 O15 Al2 108.46(18) 3_666 . . . ?
Al9 Al7 O16 Al2 -157.95(13) 3_666 . . . ?
Al9 Al7 O35 Al5 41.4(2) 3_666 . . . ?
Al9 Al7 O35 C78 -154.3(9) 3_666 . . . ?
Al9 Al11 O29 Al12 114.1(2) . . . . ?
Al9 Al11 O29 C48 -48.9(8) . . . . ?
Al9 Al11 O34 Al6 -112.0(2) . . . . ?
Al9 Al11 O34 C71 54.6(8) . . . . ?
Al9 O24 C61 C2 -178.6(4) . . . . ?
Al9 O24 C61 O28 2.8(11) . . . . ?
O9 Al3 O17 Al10 98.95(19) . . . . ?
O9 Al3 O17 C70 -65.8(6) . . . . ?
O9 Al4 O14 Al2 96.6(2) 3_666 . . . ?
O9 Al4 O14 C34 -91.5(7) 3_666 . . . ?
C9 C35 C41 C54 -176.7(6) . . . . ?
C9 C35 C75 C74 -178.8(10) . . . . ?
Al10 Al1 O12 Al5 -107.2(2) . . . . ?
Al10 Al1 O20 Al3 -42.5(2) . . . . ?
Al10 Al1 O20 C69 156.3(6) . . . . ?
Al10 Al1 O22 Al5 160.48(13) . . . . ?
Al10 Al1 O25 C77 165.6(7) . . . . ?
Al10 Al3 O9 Al4 -160.59(13) . . . 3_666 ?
Al10 Al3 O17 C70 -164.8(7) . . . . ?
Al10 Al3 O20 Al1 42.4(2) . . . . ?
Al10 Al3 O20 C69 -157.2(7) . . . . ?
Al10 Al6 O34 Al11 111.0(2) . . . . ?
Al10 Al6 O34 C71 -55.9(8) . . . . ?
Al10 Al6 O36 Al12 -110.5(2) . . . . ?
Al10 Al6 O36 C72 43.4(10) . . . . ?
Al10 O27 C67 C18 -175.6(5) . . . . ?
Al10 O27 C67 O33 5.4(11) . . . . ?
O10 Al8 O13 Al12 20.4(2) . . . . ?
O10 Al8 O19 Al4 97.2(2) . . . . ?
O10 Al8 O19 C42 -87.0(6) . . . . ?
O10 Al12 O13 Al8 -20.47(19) . . . . ?
O10 Al12 O29 Al11 -98.6(2) . . . . ?
O10 Al12 O29 C48 63.8(8) . . . . ?
O10 Al12 O36 Al6 77.3(13) . . . . ?
O10 Al12 O36 C72 -79.9(15) . . . . ?
C10 C4 O30 Al1 166.5(5) . . . . ?
C10 C4 O31 Al5 -168.1(5) . . . . ?
Al11 Al6 O8 Al10 -159.33(16) . . . . ?
Al11 Al6 O32 Al10 106.9(2) . . . . ?
Al11 Al6 O34 C71 -166.9(9) . . . . ?
Al11 Al6 O36 Al12 43.3(2) . . . . ?
Al11 Al6 O36 C72 -162.8(10) . . . . ?
Al11 Al9 O21 Al5 -114.4(2) . . . 3_666 ?
Al11 Al9 O21 C45 45.7(6) . . . . ?
Al11 Al9 O37 Al7 113.8(3) . . . 3_666 ?
Al11 Al9 O37 C49 -49.4(5) . . . . ?
Al11 Al12 O13 Al8 -109.0(2) . . . . ?
Al11 Al12 O29 C48 162.4(9) . . . . ?
Al11 Al12 O36 Al6 -43.2(2) . . . . ?
Al11 Al12 O36 C72 159.6(8) . . . . ?
Al11 O28 C61 C2 179.4(5) . . . . ?
Al11 O28 C61 O24 -2.1(11) . . . . ?
O11 Al9 O21 Al5 -98.3(2) . . . 3_666 ?
O11 Al9 O21 C45 61.9(6) . . . . ?
O11 Al9 O23 Al11 -21.53(19) . . . . ?
O11 Al9 O37 Al7 85.1(15) . . . 3_666 ?
O11 Al9 O37 C49 -78.1(16) . . . . ?
O11 Al11 O23 Al9 22.22(19) . . . . ?
O11 Al11 O29 Al12 98.1(2) . . . . ?
O11 Al11 O29 C48 -64.9(7) . . . . ?
C11 C14 C37 C50 1.5(17) . . . . ?
C11 C19 C24 C3 1.6(11) . . . . ?
C11 C25 C43 C50 -3.6(18) . . . . ?
Al12 Al6 O8 Al10 -106.9(2) . . . . ?
Al12 Al6 O32 Al10 159.78(16) . . . . ?
Al12 Al6 O34 Al11 -42.6(2) . . . . ?
Al12 Al6 O34 C71 150.4(7) . . . . ?
Al12 Al6 O36 C72 153.9(11) . . . . ?
Al12 Al8 O18 Al2 -113.6(2) . . . . ?
Al12 Al8 O18 C76 33.8(6) . . . . ?
Al12 Al8 O19 Al4 112.4(2) . . . . ?
Al12 Al8 O19 C42 -71.9(7) . . . . ?
Al12 Al11 O11 Al9 -160.99(14) . . . . ?
Al12 Al11 O23 Al9 108.1(2) . . . . ?
Al12 Al11 O29 C48 -163.0(8) . . . . ?
Al12 Al11 O34 Al6 42.6(2) . . . . ?
Al12 Al11 O34 C71 -150.7(7) . . . . ?
Al12 O39 C68 C15 -174.3(4) . . . . ?
Al12 O39 C68 O26 12.6(12) . . . . ?
O12 Al1 O20 Al3 97.2(2) . . . . ?
O12 Al1 O20 C69 -64.0(7) . . . . ?
O12 Al1 O22 Al5 21.02(16) . . . . ?
O12 Al1 O25 Al10 -79.5(11) . . . . ?
O12 Al1 O25 C77 86.1(12) . . . . ?
O12 Al5 O22 Al1 -21.24(16) . . . . ?
O13 Al8 O10 Al12 -20.9(2) . . . . ?
O13 Al8 O18 Al2 -98.3(2) . . . . ?
O13 Al8 O18 C76 49.1(6) . . . . ?
O13 Al8 O19 Al4 81.9(13) . . . . ?
O13 Al8 O19 C42 -102.3(14) . . . . ?
O13 Al12 O36 Al6 95.5(3) . . . . ?
O13 Al12 O36 C72 -61.8(8) . . . . ?
O14 Al2 O15 Al7 -42.7(12) . . . . ?
O14 Al2 O16 Al7 -162.45(17) . . . . ?
O14 Al2 O18 Al8 -77.6(2) . . . . ?
O14 Al2 O18 C76 136.7(5) . . . . ?
O14 Al4 O19 Al8 78.4(2) . . . . ?
O14 Al4 O19 C42 -97.5(6) . . . . ?
C14 C11 C19 C24 -0.8(12) . . . . ?
C14 C11 C25 C43 4.8(15) . . . . ?
C14 C37 C50 C43 -0.2(19) . . . . ?
O15 Al2 O14 Al4 -76.5(12) . . . . ?
O15 Al2 O14 C34 111.7(12) . . . . ?
O15 Al2 O16 Al7 21.28(17) . . . . ?
O15 Al2 O18 Al8 98.15(19) . . . . ?
O15 Al2 O18 C76 -47.5(6) . . . . ?
O15 Al7 O16 Al2 -21.11(17) . . . . ?
O15 Al7 O35 Al5 -95.8(3) . . . . ?
O15 Al7 O35 C78 68.6(9) . . . . ?
C15 C16 C29 C28 3.7(9) . . . . ?
C15 C16 C29 C30 -179.0(6) . . . . ?
C15 C23 C27 C28 7.0(12) . . . . ?
O16 Al2 O14 Al4 -97.5(2) . . . . ?
O16 Al2 O14 C34 90.7(6) . . . . ?
O16 Al2 O15 Al7 -21.07(17) . . . . ?
O16 Al7 O15 Al2 21.24(17) . . . . ?
O16 Al7 O35 Al5 -69.5(14) . . . . ?
O16 Al7 O35 C78 94.8(14) . . . . ?
C16 C15 C23 C27 -6.1(11) . . . . ?
C16 C15 C68 O26 14.9(11) . . . . ?
C16 C15 C68 O39 -158.9(7) . . . . ?
C16 C29 C30 C31 -177.3(7) . . . . ?
O17 Al3 O9 Al4 162.32(17) . . . 3_666 ?
O17 Al3 O20 Al1 78.7(2) . . . . ?
O17 Al3 O20 C69 -121.0(7) . . . . ?
O17 Al10 O25 Al1 -78.0(2) . . . . ?
O17 Al10 O25 C77 115.5(6) . . . . ?
O17 Al10 O32 Al6 -39.7(14) . . . . ?
O18 Al2 O14 Al4 78.9(2) . . . . ?
O18 Al2 O14 C34 -92.9(7) . . . . ?
O18 Al2 O15 Al7 161.94(18) . . . . ?
O18 Al8 O13 Al12 -162.6(2) . . . . ?
O18 Al8 O19 Al4 -79.3(2) . . . . ?
O18 Al8 O19 C42 96.5(6) . . . . ?
C18 C39 C44 C20 2.9(17) . . . . ?
O19 Al4 O14 Al2 -79.5(2) . . . . ?
O19 Al4 O14 C34 92.4(7) . . . . ?
O19 Al8 O10 Al12 161.9(2) . . . . ?
O19 Al8 O13 Al12 36.2(14) . . . . ?
O19 Al8 O18 Al2 78.4(2) . . . . ?
O19 Al8 O18 C76 -134.2(5) . . . . ?
C19 C11 C14 C6 -0.8(13) . . . . ?
C19 C11 C14 C37 176.7(9) . . . . ?
C19 C11 C25 C43 -175.6(10) . . . . ?
O20 Al1 O12 Al5 162.59(16) . . . . ?
O20 Al1 O25 Al10 78.1(2) . . . . ?
O20 Al1 O25 C77 -116.3(6) . . . . ?
O20 Al3 O17 Al10 -77.50(19) . . . . ?
O20 Al3 O17 C70 117.7(6) . . . . ?
C20 C22 C60 C66 0.0 . . . . ?
C20 C22 C36 C18 -3.4(11) . . . . ?
C22 C20 C47 C73 0.0 . . . . ?
C22 C20 C44 C39 -3.9(13) . . . . ?
C22 C60 C66 C73 0.0 . . . . ?
C60 C22 C36 C18 -178.9(7) . . . . ?
C60 C66 C73 C47 0.0 . . . . ?
C66 C73 C47 C20 0.0 . . . . ?
C47 C20 C22 C60 0.0 . . . . ?
C47 C20 C22 C36 -175.5(7) . . . . ?
C47 C20 C44 C39 175.8(8) . . . . ?
O21 Al5 O12 Al1 -162.73(16) 3_666 . . . ?
O21 Al5 O22 Al1 -43.6(10) 3_666 . . . ?
O21 Al5 O35 Al7 -78.6(2) 3_666 . . . ?
O21 Al5 O35 C78 115.9(8) 3_666 . . . ?
O21 Al9 O11 Al11 -160.4(2) . . . . ?
O21 Al9 O23 Al11 -35.7(13) . . . . ?
O21 Al9 O37 Al7 -80.1(2) . . . 3_666 ?
O21 Al9 O37 C49 116.8(5) . . . . ?
C21 C7 C38 C53 -178.8(9) . . . . ?
O22 Al1 O12 Al5 -21.17(16) . . . . ?
O22 Al1 O25 Al10 -97.6(2) . . . . ?
O22 Al1 O25 C77 67.9(6) . . . . ?
O22 Al5 O12 Al1 21.18(15) . . . . ?
O22 Al5 O35 Al7 96.8(3) . . . . ?
O22 Al5 O35 C78 -68.7(8) . . . . ?
O23 Al9 O11 Al11 22.21(19) . . . . ?
O23 Al9 O21 Al5 -84.5(13) . . . 3_666 ?
O23 Al9 O21 C45 75.6(14) . . . . ?
O23 Al9 O37 Al7 97.0(2) . . . 3_666 ?
O23 Al9 O37 C49 -66.2(5) . . . . ?
O23 Al11 O11 Al9 -21.98(18) . . . . ?
O23 Al11 O29 Al12 79.4(10) . . . . ?
O23 Al11 O29 C48 -83.5(13) . . . . ?
O23 Al11 O34 Al6 -96.5(2) . . . . ?
O23 Al11 O34 C71 70.1(7) . . . . ?
C23 C15 C16 C29 0.8(11) . . . . ?
C23 C15 C68 O26 -165.0(7) . . . . ?
C23 C15 C68 O39 21.2(10) . . . . ?
C23 C27 C28 C29 -2.7(11) . . . . ?
C23 C27 C28 C33 177.0(7) . . . . ?
O24 Al9 O11 Al11 -70.6(2) . . . . ?
O24 Al9 O21 Al5 168.7(2) . . . 3_666 ?
O24 Al9 O21 C45 -31.1(6) . . . . ?
O24 Al9 O23 Al11 70.7(2) . . . . ?
O24 Al9 O37 Al7 -169.6(2) . . . 3_666 ?
O24 Al9 O37 C49 27.3(5) . . . . ?
C24 C3 C6 C14 -1.0(11) . . . . ?
O25 Al1 O12 Al5 -39.9(11) . . . . ?
O25 Al1 O20 Al3 -78.9(2) . . . . ?
O25 Al1 O20 C69 119.9(6) . . . . ?
O25 Al1 O22 Al5 -162.21(18) . . . . ?
O25 Al10 O17 Al3 78.3(2) . . . . ?
O25 Al10 O17 C70 -115.7(7) . . . . ?
O25 Al10 O32 Al6 161.7(2) . . . . ?
C25 C11 C14 C6 178.9(8) . . . . ?
C25 C11 C14 C37 -3.6(14) . . . . ?
C25 C11 C19 C24 179.5(8) . . . . ?
C25 C43 C50 C37 1.3(19) . . . . ?
O26 Al8 O10 Al12 70.2(2) . . . . ?
O26 Al8 O13 Al12 -71.1(2) . . . . ?
O26 Al8 O18 Al2 170.1(2) . . . . ?
O26 Al8 O18 C76 -42.5(6) . . . . ?
O26 Al8 O19 Al4 -170.8(2) . . . . ?
O26 Al8 O19 C42 5.0(7) . . . . ?
O27 Al10 O17 Al3 168.4(2) . . . . ?
O27 Al10 O17 C70 -25.6(6) . . . . ?
O27 Al10 O25 Al1 -168.8(2) . . . . ?
O27 Al10 O25 C77 24.6(6) . . . . ?
O27 Al10 O32 Al6 71.3(2) . . . . ?
C27 C28 C29 C16 -2.9(8) . . . . ?
C27 C28 C29 C30 179.8(7) . . . . ?
C27 C28 C33 C32 -179.8(7) . . . . ?
O28 Al11 O11 Al9 71.0(2) . . . . ?
O28 Al11 O23 Al9 -70.3(2) . . . . ?
O28 Al11 O29 Al12 -168.5(3) . . . . ?
O28 Al11 O29 C48 28.5(7) . . . . ?
O28 Al11 O34 Al6 169.6(3) . . . . ?
O28 Al11 O34 C71 -23.7(7) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C33 C28 C29 C16 177.4(6) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
O29 Al11 O11 Al9 161.5(2) . . . . ?
O29 Al11 O23 Al9 41.4(11) . . . . ?
O29 Al11 O34 Al6 79.1(3) . . . . ?
O29 Al11 O34 C71 -114.2(7) . . . . ?
O29 Al12 O36 Al6 -79.3(3) . . . . ?
O29 Al12 O36 C72 123.5(8) . . . . ?
O30 Al1 O12 Al5 71.60(19) . . . . ?
O30 Al1 O20 Al3 -169.7(3) . . . . ?
O30 Al1 O20 C69 29.2(7) . . . . ?
O30 Al1 O22 Al5 -71.2(2) . . . . ?
O30 Al1 O25 Al10 168.8(2) . . . . ?
O30 Al1 O25 C77 -25.6(6) . . . . ?
O30 C4 C10 C8 2.3(11) . . . . ?
O30 C4 C10 C26 177.6(8) . . . . ?
O30 C4 O31 Al5 3.3(12) . . . . ?
O31 C4 C10 C8 174.4(7) . . . . ?
O31 C4 C10 C26 -10.3(11) . . . . ?
O31 C4 O30 Al1 -4.6(12) . . . . ?
O31 Al5 O12 Al1 -72.5(2) . . . . ?
O31 Al5 O22 Al1 71.0(2) . . . . ?
O31 Al5 O35 Al7 -168.7(3) . . . . ?
O31 Al5 O35 C78 25.8(8) . . . . ?
O32 Al6 O8 Al10 -20.8(2) . . . . ?
O32 Al6 O36 Al12 -95.5(3) . . . . ?
O32 Al6 O36 C72 58.4(10) . . . . ?
O32 Al10 O17 Al3 -80.3(13) . . . . ?
O32 Al10 O17 C70 85.6(14) . . . . ?
O32 Al10 O25 Al1 97.9(2) . . . . ?
O32 Al10 O25 C77 -68.7(6) . . . . ?
O33 Al6 O8 Al10 71.6(2) . . . . ?
O33 Al6 O32 Al10 -71.4(2) . . . . ?
O33 Al6 O34 Al11 -170.4(3) . . . . ?
O33 Al6 O34 C71 22.6(7) . . . . ?
O33 Al6 O36 Al12 171.4(3) . . . . ?
O33 Al6 O36 C72 -34.7(10) . . . . ?
O34 Al6 O8 Al10 163.4(2) . . . . ?
O34 Al6 O36 Al12 79.8(3) . . . . ?
O34 Al6 O36 C72 -126.3(10) . . . . ?
O34 Al11 O23 Al9 -162.4(2) . . . . ?
O34 Al11 O29 Al12 -76.8(3) . . . . ?
O34 Al11 O29 C48 120.2(7) . . . . ?
O35 Al5 O22 Al1 162.88(18) . . . . ?
O35 Al7 O15 Al2 -163.43(19) . . . . ?
O35 Al7 O16 Al2 -48.1(13) . . . . ?
C35 C9 O38 Al7 -177.8(5) . . . . ?
C35 C9 O40 Al2 179.6(5) . . . . ?
O36 Al6 O32 Al10 -162.8(2) . . . . ?
O36 Al6 O34 Al11 -79.2(3) . . . . ?
O36 Al6 O34 C71 113.9(7) . . . . ?
O36 Al12 O13 Al8 162.9(2) . . . . ?
O36 Al12 O29 Al11 77.2(3) . . . . ?
O36 Al12 O29 C48 -120.4(8) . . . . ?
C36 C18 C39 C44 -2.1(17) . . . . ?
C36 C18 C67 O27 8.7(11) . . . . ?
C36 C18 C67 O33 -172.2(7) . . . . ?
C36 C22 C60 C66 175.4(7) . . . . ?
O37 Al7 O15 Al2 55.0(11) 3_666 . . . ?
O37 Al7 O16 Al2 164.70(18) 3_666 . . . ?
O37 Al7 O35 Al5 77.7(3) 3_666 . . . ?
O37 Al7 O35 C78 -117.9(9) 3_666 . . . ?
O37 Al9 O11 Al11 34.5(16) . . . . ?
O37 Al9 O21 Al5 79.1(2) . . . 3_666 ?
O37 Al9 O21 C45 -120.7(6) . . . . ?
O37 Al9 O23 Al11 160.7(2) . . . . ?
O38 Al7 O15 Al2 -71.7(2) . . . . ?
O38 Al7 O16 Al2 71.7(3) . . . . ?
O38 Al7 O35 Al5 170.5(3) . . . . ?
O38 Al7 O35 C78 -25.1(9) . . . . ?
O38 C9 C35 C41 174.3(6) . . . . ?
O38 C9 C35 C75 2.7(14) . . . . ?
O38 C9 O40 Al2 -2.4(14) . . . . ?
C38 C7 C21 C26 176.2(8) . . . . ?
O39 Al12 O13 Al8 71.1(2) . . . . ?
O39 Al12 O29 Al11 168.6(2) . . . . ?
O39 Al12 O29 C48 -29.0(8) . . . . ?
O39 Al12 O36 Al6 -169.8(3) . . . . ?
O39 Al12 O36 C72 33.0(8) . . . . ?
C39 C18 C36 C22 2.4(15) . . . . ?
C39 C18 C67 O27 -175.2(9) . . . . ?
C39 C18 C67 O33 3.9(13) . . . . ?
O40 Al2 O14 Al4 169.1(3) . . . . ?
O40 Al2 O14 C34 -2.8(7) . . . . ?
O40 Al2 O15 Al7 71.8(2) . . . . ?
O40 Al2 O16 Al7 -70.0(2) . . . . ?
O40 Al2 O18 Al8 -169.9(2) . . . . ?
O40 Al2 O18 C76 44.4(6) . . . . ?
O40 C9 C35 C41 -7.5(11) . . . . ?
O40 C9 C35 C75 -179.2(10) . . . . ?
O40 C9 O38 Al7 4.2(14) . . . . ?
C40 C2 C61 O24 1.9(11) . . . . ?
C40 C2 C61 O28 -179.4(8) . . . . ?
C40 C2 C62 C13 3.3(14) . . . . ?
C41 C35 C75 C74 9.6(18) . . . . ?
C41 C54 C55 C56 180.0 . . . . ?
C41 C54 C59 C58 180.0 . . . . ?
C44 C20 C22 C60 179.7(9) . . . . ?
C44 C20 C22 C36 4.2(10) . . . . ?
C44 C20 C47 C73 -179.7(9) . . . . ?
C52 C5 C7 C21 -173.1(8) . . . . ?
C52 C5 C7 C38 8.4(14) . . . . ?
C52 C5 C8 C10 171.4(7) . . . . ?
C52 C51 C53 C38 11.5(18) . . . . ?
C53 C51 C52 C5 -3.4(16) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C55 C74 C75 4.8(9) . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C74 C75 C35 -9.9(18) . . . . ?
C56 C55 C74 C75 -175.2(9) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C59 C54 C55 C74 180.0 . . . . ?
C61 C2 C40 C65 179.6(8) . . . . ?
C61 C2 C62 C13 179.4(5) . . . . ?
C62 C2 C40 C65 -4.5(15) . . . . ?
C62 C2 C61 O24 -174.3(8) . . . . ?
C62 C2 C61 O28 4.4(11) . . . . ?
C62 C13 C17 C12 179.3(6) . . . . ?
C62 C13 C17 C65 -5.1(8) . . . . ?
C63 C13 C17 C12 0.0 . . . . ?
C63 C13 C17 C65 175.6(8) . . . . ?
C13 C63 C64 C46 0.0 . . . . ?
C13 C17 C12 C46 0.0 . . . . ?
C13 C17 C65 C40 4.1(12) . . . . ?
C17 C12 C46 C64 0.0 . . . . ?
C12 C17 C65 C40 179.7(6) . . . . ?
C12 C46 C64 C63 0.0 . . . . ?
C64 C63 C13 C62 -179.3(6) . . . . ?
C64 C63 C13 C17 0.0 . . . . ?
C65 C17 C12 C46 -175.5(8) . . . . ?
C67 C18 C36 C22 178.6(7) . . . . ?
C67 C18 C39 C44 -178.0(9) . . . . ?
C68 C15 C16 C29 -179.1(7) . . . . ?
C68 C15 C23 C27 173.9(7) . . . . ?
C74 C55 C56 C57 180.0 . . . . ?
C75 C35 C41 C54 -4.6(8) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.650
_oxdiff_exptl_absorpt_empirical_full_min 0.464
