#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302853
loop_
_publ_author_name
'Wanda Ziemkowska'
'Michał Cyrański'
'Antoni Kunicki'
_publ_contact_author_address
;       Warsaw University of Technology, Faculty of Chemistry
        Koszykowa 75, 00-662 Warsaw,  
        Poland
;
_publ_contact_author_email       ziemk@ch.pw.edu.pl
_publ_contact_author_name        'Wanda Ziemkowska'
_publ_contact_author_phone       48226607316
_publ_section_title
;
Alkylaluminum Derivatives of Diphenic Acid: Novel Aluminum Carboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7006
_journal_page_last               7008
_journal_paper_doi               10.1021/ic900799m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C66H84Al6O12,0.5C6H14
_chemical_formula_sum            'C69 H91 Al6 O12'
_chemical_formula_weight         1274.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.866(6)
_cell_angle_beta                 97.008(6)
_cell_angle_gamma                100.249(5)
_cell_formula_units_Z            2
_cell_length_a                   13.9970(7)
_cell_length_b                   14.0852(9)
_cell_length_c                   19.0755(16)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6631
_cell_measurement_theta_min      2.7200
_cell_volume                     3657.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12835
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                7187
_reflns_number_total             12835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900799m_si_001_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.24065(9) 1.06600(9) 0.35602(7) 0.0277(3) Uani 1 1 d . . .
Al2 Al -0.03362(9) 1.05047(10) 0.25697(7) 0.0321(3) Uani 1 1 d U . .
Al3 Al 0.36901(9) 0.59943(9) 0.49218(7) 0.0309(3) Uani 1 1 d . . .
Al4 Al 0.49332(9) 0.76954(10) 0.16901(7) 0.0331(3) Uani 1 1 d . . .
Al5 Al 0.14414(9) 0.62922(9) 0.34712(7) 0.0301(3) Uani 1 1 d . . .
Al6 Al 0.27251(11) 0.83635(10) 0.04064(7) 0.0383(3) Uani 1 1 d U . .
O1 O 0.3513(2) 0.5550(2) 0.39892(16) 0.0365(7) Uani 1 1 d . . .
O2 O 0.3142(2) 0.7076(2) 0.49638(16) 0.0393(8) Uani 1 1 d . . .
O3 O 0.2526(2) 0.5974(2) 0.31120(15) 0.0319(7) Uani 1 1 d . . .
O4 O 0.19624(19) 0.73060(19) 0.41390(14) 0.0268(6) Uani 1 1 d . . .
O5 O -0.0085(2) 0.9810(2) 0.33275(15) 0.0337(7) Uani 1 1 d . B .
O6 O 0.14449(19) 0.9661(2) 0.37145(15) 0.0299(7) Uani 1 1 d . B .
O7 O 0.2314(2) 1.0595(2) 0.25830(14) 0.0295(7) Uani 1 1 d . B .
O8 O 0.0799(2) 1.0741(3) 0.21979(17) 0.0476(9) Uani 1 1 d . B .
O9 O 0.2719(2) 0.7180(2) 0.07395(17) 0.0464(8) Uani 1 1 d . A .
O10 O 0.3743(2) 0.6884(2) 0.16527(16) 0.0348(7) Uani 1 1 d . A .
O11 O 0.4627(2) 0.8892(2) 0.16174(16) 0.0399(8) Uani 1 1 d . . .
O12 O 0.3207(2) 0.9247(2) 0.11760(15) 0.0370(7) Uani 1 1 d . A .
C1 C 0.1676(3) 1.0746(3) 0.2100(2) 0.0303(10) Uani 1 1 d . . .
C7 C 0.1195(3) 1.0977(3) 0.0847(2) 0.0367(11) Uani 1 1 d . . .
H7 H 0.0534 1.0858 0.0940 0.044 Uiso 1 1 calc R B .
C3 C 0.2930(3) 1.1138(3) 0.1266(2) 0.0313(10) Uani 1 1 d . . .
C2 C 0.1953(3) 1.0960(3) 0.1400(2) 0.0294(10) Uani 1 1 d . B .
C6 C 0.1387(4) 1.1162(4) 0.0179(3) 0.0484(13) Uani 1 1 d . B .
H6 H 0.0868 1.1174 -0.0188 0.058 Uiso 1 1 calc R . .
C5 C 0.2355(4) 1.1331(4) 0.0045(3) 0.0561(15) Uani 1 1 d . . .
H5 H 0.2498 1.1450 -0.0419 0.067 Uiso 1 1 calc R B .
C4 C 0.3103(4) 1.1326(4) 0.0582(3) 0.0483(13) Uani 1 1 d . B .
H4 H 0.3760 1.1457 0.0482 0.058 Uiso 1 1 calc R . .
C8 C 0.3808(3) 1.1205(3) 0.1815(2) 0.0309(10) Uani 1 1 d . B .
C10 C 0.5013(3) 1.2260(3) 0.2686(2) 0.0377(11) Uani 1 1 d . B .
H10 H 0.5229 1.2870 0.2955 0.045 Uiso 1 1 calc R . .
C14 C 0.4353(3) 1.0457(3) 0.1912(2) 0.0270(9) Uani 1 1 d . . .
C12 C 0.5548(3) 1.1530(3) 0.2767(2) 0.0352(11) Uani 1 1 d . . .
H12 H 0.6144 1.1644 0.3083 0.042 Uiso 1 1 calc R B .
C9 C 0.4156(3) 1.2093(3) 0.2207(2) 0.0377(11) Uani 1 1 d . . .
H9 H 0.3797 1.2601 0.2147 0.045 Uiso 1 1 calc R B .
C13 C 0.5223(3) 1.0643(3) 0.2391(2) 0.0309(10) Uani 1 1 d . B .
H13 H 0.5593 1.0145 0.2457 0.037 Uiso 1 1 calc R . .
C11 C 0.3703(3) 0.9227(3) 0.3539(3) 0.0459(13) Uani 1 1 d . . .
H11A H 0.3137 0.8762 0.3637 0.069 Uiso 1 1 calc R . .
H11B H 0.4308 0.9042 0.3755 0.069 Uiso 1 1 calc R . .
H11C H 0.3703 0.9229 0.3025 0.069 Uiso 1 1 calc R . .
C15 C 0.4041(3) 0.9476(3) 0.1541(2) 0.0312(10) Uani 1 1 d . A .
C16A C 0.3623(4) 0.8543(4) -0.0304(3) 0.0539(9) Uani 0.40 1 d PU A 1
H16A H 0.3560 0.9171 -0.0492 0.065 Uiso 0.40 1 calc PR A 1
H16B H 0.4291 0.8636 -0.0039 0.065 Uiso 0.40 1 calc PR A 1
C17A C 0.3615(11) 0.7873(10) -0.0919(7) 0.0599(16) Uani 0.40 1 d PU A 1
H17A H 0.3919 0.7331 -0.0771 0.090 Uiso 0.40 1 calc PR A 1
H17B H 0.3983 0.8209 -0.1264 0.090 Uiso 0.40 1 calc PR A 1
H17C H 0.2937 0.7627 -0.1137 0.090 Uiso 0.40 1 calc PR A 1
C16B C 0.3623(4) 0.8543(4) -0.0304(3) 0.0539(9) Uani 0.60 1 d PU A 2
H16C H 0.4303 0.8675 -0.0057 0.065 Uiso 0.60 1 calc PR A 2
H16D H 0.3534 0.7928 -0.0610 0.065 Uiso 0.60 1 calc PR A 2
C17B C 0.3506(7) 0.9314(7) -0.0754(5) 0.0595(13) Uani 0.60 1 d PU A 2
H17D H 0.2827 0.9208 -0.0989 0.089 Uiso 0.60 1 calc PR A 2
H17E H 0.3951 0.9317 -0.1113 0.089 Uiso 0.60 1 calc PR A 2
H17F H 0.3659 0.9937 -0.0465 0.089 Uiso 0.60 1 calc PR A 2
C19 C 0.0854(4) 0.7699(4) -0.0491(3) 0.0640(17) Uani 1 1 d . . .
H19A H 0.1123 0.7933 -0.0913 0.096 Uiso 1 1 calc R A .
H19B H 0.0144 0.7668 -0.0556 0.096 Uiso 1 1 calc R . .
H19C H 0.0995 0.7052 -0.0423 0.096 Uiso 1 1 calc R . .
C18 C 0.1328(4) 0.8398(4) 0.0164(3) 0.0501(13) Uani 1 1 d . A .
H18A H 0.0982 0.8220 0.0573 0.060 Uiso 1 1 calc R . .
H18B H 0.1254 0.9065 0.0070 0.060 Uiso 1 1 calc R . .
C20 C 0.5568(4) 0.7363(4) 0.0874(3) 0.0526(14) Uani 1 1 d . . .
H20A H 0.5666 0.7943 0.0606 0.063 Uiso 1 1 calc R . .
H20B H 0.6228 0.7256 0.1061 0.063 Uiso 1 1 calc R . .
C21 C 0.5102(5) 0.6510(5) 0.0344(3) 0.085(2) Uani 1 1 d . . .
H21A H 0.5089 0.5908 0.0575 0.127 Uiso 1 1 calc R . .
H21B H 0.5485 0.6496 -0.0053 0.127 Uiso 1 1 calc R . .
H21C H 0.4432 0.6572 0.0166 0.127 Uiso 1 1 calc R . .
C23 C 0.5586(4) 0.7715(4) 0.2656(3) 0.0483(13) Uani 1 1 d . . .
H23A H 0.5719 0.8394 0.2868 0.058 Uiso 1 1 calc R . .
H23B H 0.5114 0.7340 0.2927 0.058 Uiso 1 1 calc R . .
C22 C 0.6516(5) 0.7340(5) 0.2773(4) 0.085(2) Uani 1 1 d . . .
H22A H 0.6429 0.6698 0.2516 0.128 Uiso 1 1 calc R . .
H22B H 0.6691 0.7293 0.3281 0.128 Uiso 1 1 calc R . .
H22C H 0.7039 0.7784 0.2599 0.128 Uiso 1 1 calc R . .
C25 C 0.2234(3) 0.5780(3) 0.1317(2) 0.0347(10) Uani 1 1 d . A .
C24 C 0.2943(3) 0.6664(3) 0.1232(2) 0.0358(11) Uani 1 1 d . . .
C26 C 0.2484(3) 0.5073(3) 0.1761(2) 0.0375(11) Uani 1 1 d . . .
C27 C 0.1741(4) 0.4304(3) 0.1846(3) 0.0468(13) Uani 1 1 d . A .
H27 H 0.1887 0.3825 0.2148 0.056 Uiso 1 1 calc R . .
C30 C 0.1296(4) 0.5683(4) 0.0966(3) 0.0451(12) Uani 1 1 d . . .
H30 H 0.1146 0.6153 0.0656 0.054 Uiso 1 1 calc R A .
C28 C 0.0801(4) 0.4219(4) 0.1504(3) 0.0563(15) Uani 1 1 d . . .
H28 H 0.0311 0.3688 0.1574 0.068 Uiso 1 1 calc R A .
C29 C 0.0566(4) 0.4911(4) 0.1056(3) 0.0535(14) Uani 1 1 d . A .
H29 H -0.0081 0.4855 0.0817 0.064 Uiso 1 1 calc R . .
C31 C 0.3244(3) 0.5598(3) 0.3335(2) 0.0301(10) Uani 1 1 d . A .
C33 C 0.5376(4) 0.4767(4) 0.2634(3) 0.0495(13) Uani 1 1 d . . .
H33 H 0.6015 0.4682 0.2816 0.059 Uiso 1 1 calc R . .
C36 C 0.4115(4) 0.4717(3) 0.1645(3) 0.0477(13) Uani 1 1 d . . .
H36 H 0.3894 0.4578 0.1152 0.057 Uiso 1 1 calc R A .
C32 C 0.3822(3) 0.5207(3) 0.2821(2) 0.0323(10) Uani 1 1 d . . .
C37 C 0.3483(3) 0.5044(3) 0.2092(2) 0.0341(10) Uani 1 1 d . A .
C34 C 0.4767(3) 0.5062(3) 0.3086(3) 0.0408(12) Uani 1 1 d . A .
H34 H 0.4986 0.5170 0.3581 0.049 Uiso 1 1 calc R . .
C35 C 0.5052(4) 0.4594(4) 0.1909(3) 0.0594(16) Uani 1 1 d . A .
H35 H 0.5470 0.4392 0.1595 0.071 Uiso 1 1 calc R . .
C39 C 0.2962(3) 0.5046(3) 0.5461(3) 0.0385(11) Uani 1 1 d . . .
H39A H 0.2575 0.4511 0.5124 0.046 Uiso 1 1 calc R . .
H39B H 0.3439 0.4769 0.5774 0.046 Uiso 1 1 calc R . .
C38 C 0.2264(4) 0.5440(4) 0.5920(3) 0.0572(15) Uani 1 1 d . . .
H38A H 0.2637 0.5964 0.6263 0.086 Uiso 1 1 calc R . .
H38B H 0.1942 0.4918 0.6173 0.086 Uiso 1 1 calc R . .
H38C H 0.1767 0.5690 0.5615 0.086 Uiso 1 1 calc R . .
C41 C 0.5095(3) 0.6521(3) 0.5170(2) 0.0410(11) Uani 1 1 d . . .
H41A H 0.5214 0.6825 0.5663 0.049 Uiso 1 1 calc R . .
H41B H 0.5458 0.5980 0.5152 0.049 Uiso 1 1 calc R . .
C40 C 0.5504(4) 0.7269(4) 0.4686(3) 0.0520(14) Uani 1 1 d . . .
H40A H 0.5379 0.6980 0.4194 0.078 Uiso 1 1 calc R . .
H40B H 0.6211 0.7476 0.4828 0.078 Uiso 1 1 calc R . .
H40C H 0.5183 0.7831 0.4725 0.078 Uiso 1 1 calc R . .
C42 C 0.2053(3) 1.1876(3) 0.3911(2) 0.0384(11) Uani 1 1 d . . .
H42A H 0.1332 1.1768 0.3897 0.046 Uiso 1 1 calc R . .
H42B H 0.2345 1.2028 0.4414 0.046 Uiso 1 1 calc R . .
C43 C 0.2362(4) 1.2764(4) 0.3516(3) 0.0601(15) Uani 1 1 d . . .
H43A H 0.3076 1.2891 0.3529 0.090 Uiso 1 1 calc R . .
H43B H 0.2160 1.3327 0.3743 0.090 Uiso 1 1 calc R . .
H43C H 0.2049 1.2643 0.3022 0.090 Uiso 1 1 calc R . .
C44 C 0.3645(3) 1.0244(3) 0.3854(2) 0.0341(10) Uani 1 1 d . . .
H44A H 0.4187 1.0715 0.3715 0.041 Uiso 1 1 calc R . .
H44B H 0.3747 1.0259 0.4378 0.041 Uiso 1 1 calc R . .
C45 C -0.0641(4) 1.1751(4) 0.2884(3) 0.0487(13) Uani 1 1 d . B .
H45A H -0.0215 1.1996 0.3336 0.058 Uiso 1 1 calc R . .
H45B H -0.0459 1.2211 0.2531 0.058 Uiso 1 1 calc R . .
C46 C -0.1677(4) 1.1775(5) 0.2994(3) 0.0702(18) Uani 1 1 d . . .
H46A H -0.2111 1.1562 0.2546 0.105 Uiso 1 1 calc R B .
H46B H -0.1732 1.2437 0.3152 0.105 Uiso 1 1 calc R . .
H46C H -0.1868 1.1341 0.3354 0.105 Uiso 1 1 calc R . .
C47A C -0.1273(4) 0.9592(4) 0.1881(3) 0.0467(9) Uani 0.50 1 d PU B 3
H47A H -0.1213 0.9801 0.1401 0.056 Uiso 0.50 1 calc PR B 3
H47B H -0.1090 0.8946 0.1893 0.056 Uiso 0.50 1 calc PR B 3
C48A C -0.2347(7) 0.9496(8) 0.2004(5) 0.0491(13) Uani 0.50 1 d PU B 3
H48A H -0.2390 0.9476 0.2511 0.074 Uiso 0.50 1 calc PR B 3
H48B H -0.2730 0.8898 0.1744 0.074 Uiso 0.50 1 calc PR B 3
H48C H -0.2607 1.0053 0.1833 0.074 Uiso 0.50 1 calc PR B 3
C47B C -0.1273(4) 0.9592(4) 0.1881(3) 0.0467(9) Uani 0.50 1 d PU B 4
H47C H -0.1917 0.9479 0.2056 0.056 Uiso 0.50 1 calc PR B 4
H47D H -0.1354 0.9887 0.1426 0.056 Uiso 0.50 1 calc PR B 4
C48B C -0.0943(7) 0.8583(7) 0.1744(5) 0.0472(13) Uani 0.50 1 d PU B 4
H48D H -0.0344 0.8680 0.1520 0.071 Uiso 0.50 1 calc PR B 4
H48E H -0.1464 0.8138 0.1432 0.071 Uiso 0.50 1 calc PR B 4
H48F H -0.0817 0.8306 0.2197 0.071 Uiso 0.50 1 calc PR B 4
C50 C -0.0812(3) 0.8102(3) 0.3886(2) 0.0331(10) Uani 1 1 d . . .
H50 H -0.1192 0.8279 0.3486 0.040 Uiso 1 1 calc R . .
C54 C 0.0697(3) 0.8376(3) 0.4713(2) 0.0259(9) Uani 1 1 d . . .
C52 C -0.0645(3) 0.7064(3) 0.4816(3) 0.0372(11) Uani 1 1 d . . .
H52 H -0.0904 0.6525 0.5055 0.045 Uiso 1 1 calc R . .
C49 C 0.0523(3) 0.9423(3) 0.3695(2) 0.0262(9) Uani 1 1 d . . .
C51 C -0.1196(3) 0.7318(3) 0.4235(2) 0.0359(11) Uani 1 1 d . . .
H51 H -0.1835 0.6958 0.4074 0.043 Uiso 1 1 calc R . .
C53 C 0.0286(3) 0.7589(3) 0.5054(2) 0.0325(10) Uani 1 1 d . . .
H53 H 0.0653 0.7409 0.5460 0.039 Uiso 1 1 calc R . .
C55 C 0.0129(3) 0.8632(3) 0.4119(2) 0.0240(9) Uani 1 1 d . B .
C57 C 0.2519(3) 0.8505(3) 0.5091(2) 0.0252(9) Uani 1 1 d . . .
C58 C 0.1674(3) 0.8933(3) 0.5041(2) 0.0234(9) Uani 1 1 d . . .
C62 C 0.3392(3) 0.9014(3) 0.5488(2) 0.0286(9) Uani 1 1 d . . .
H62 H 0.3956 0.8722 0.5536 0.034 Uiso 1 1 calc R . .
C56 C 0.2527(3) 0.7568(3) 0.4704(2) 0.0266(9) Uani 1 1 d . . .
C60 C 0.2620(3) 1.0360(3) 0.5746(2) 0.0355(11) Uani 1 1 d . . .
H60 H 0.2658 1.0998 0.5959 0.043 Uiso 1 1 calc R . .
C59 C 0.1744(3) 0.9857(3) 0.5371(2) 0.0311(10) Uani 1 1 d . . .
H59 H 0.1181 1.0150 0.5340 0.037 Uiso 1 1 calc R . .
C61 C 0.3443(3) 0.9931(3) 0.5811(2) 0.0336(10) Uani 1 1 d . . .
H61 H 0.4039 1.0268 0.6077 0.040 Uiso 1 1 calc R . .
C63 C 0.0761(3) 0.6821(4) 0.2683(2) 0.0433(12) Uani 1 1 d . . .
H63A H 0.0522 0.6293 0.2298 0.052 Uiso 1 1 calc R . .
H63B H 0.0178 0.7033 0.2842 0.052 Uiso 1 1 calc R . .
C64 C 0.1364(4) 0.7682(4) 0.2369(3) 0.0526(14) Uani 1 1 d . . .
H64A H 0.1517 0.8248 0.2720 0.079 Uiso 1 1 calc R . .
H64B H 0.0981 0.7837 0.1941 0.079 Uiso 1 1 calc R . .
H64C H 0.1974 0.7506 0.2248 0.079 Uiso 1 1 calc R . .
C65 C 0.0805(3) 0.5215(3) 0.3939(3) 0.0444(12) Uani 1 1 d . . .
H65A H 0.1316 0.4951 0.4229 0.053 Uiso 1 1 calc R . .
H65B H 0.0390 0.5463 0.4266 0.053 Uiso 1 1 calc R . .
C66 C 0.0173(4) 0.4393(4) 0.3437(3) 0.0604(16) Uani 1 1 d . . .
H66A H -0.0301 0.4653 0.3119 0.091 Uiso 1 1 calc R . .
H66B H -0.0178 0.3917 0.3713 0.091 Uiso 1 1 calc R . .
H66C H 0.0591 0.4079 0.3157 0.091 Uiso 1 1 calc R . .
C101 C 0.8909(9) 0.6571(12) 0.0711(8) 0.107(2) Uani 0.50 1 d PD . .
H10A H 0.8845 0.6829 0.1190 0.161 Uiso 0.50 1 calc PR . .
H10B H 0.9173 0.7103 0.0443 0.161 Uiso 0.50 1 calc PR . .
H10C H 0.9353 0.6106 0.0742 0.161 Uiso 0.50 1 calc PR . .
C102 C 0.7929(9) 0.6077(9) 0.0346(7) 0.107(2) Uani 0.50 1 d PD . .
H10D H 0.7987 0.6038 -0.0167 0.129 Uiso 0.50 1 calc PR . .
H10E H 0.7481 0.6534 0.0419 0.129 Uiso 0.50 1 calc PR . .
C103 C 0.7390(9) 0.5109(9) 0.0477(6) 0.107(2) Uani 0.50 1 d PD . .
H10F H 0.6685 0.5133 0.0453 0.129 Uiso 0.50 1 calc PR . .
H10G H 0.7463 0.4628 0.0094 0.129 Uiso 0.50 1 calc PR . .
C104 C 0.7725(11) 0.4775(10) 0.1170(6) 0.107(2) Uani 0.50 1 d PD . .
H10H H 0.7239 0.4163 0.1120 0.129 Uiso 0.50 1 calc PR . .
H10I H 0.8320 0.4568 0.1029 0.129 Uiso 0.50 1 calc PR . .
C105 C 0.8011(11) 0.4799(10) 0.1942(7) 0.107(2) Uani 0.50 1 d PD . .
H10J H 0.7651 0.5192 0.2226 0.129 Uiso 0.50 1 calc PR . .
H10K H 0.8727 0.4983 0.2092 0.129 Uiso 0.50 1 calc PR . .
C106 C 0.7631(11) 0.3737(10) 0.1903(9) 0.107(2) Uani 0.50 1 d PD . .
H10L H 0.7228 0.3598 0.2282 0.161 Uiso 0.50 1 calc PR . .
H10M H 0.8183 0.3394 0.1960 0.161 Uiso 0.50 1 calc PR . .
H10N H 0.7234 0.3521 0.1442 0.161 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Al1 O7 103.25(13) . . ?
O6 Al1 C44 105.43(16) . . ?
O7 Al1 C44 103.87(16) . . ?
O6 Al1 C42 107.89(17) . . ?
O7 Al1 C42 109.19(17) . . ?
C44 Al1 C42 125.1(2) . . ?
O8 Al2 O5 105.14(14) . . ?
O8 Al2 C45 107.7(2) . . ?
O5 Al2 C45 110.77(19) . . ?
O8 Al2 C47A 106.9(2) . . ?
O5 Al2 C47A 104.87(19) . . ?
C45 Al2 C47A 120.4(2) . . ?
O1 Al3 O2 105.76(15) . . ?
O1 Al3 C39 110.05(18) . . ?
O2 Al3 C39 107.38(18) . . ?
O1 Al3 C41 106.15(18) . . ?
O2 Al3 C41 102.89(18) . . ?
C39 Al3 C41 123.2(2) . . ?
O11 Al4 O10 104.29(15) . . ?
O11 Al4 C23 105.85(19) . . ?
O10 Al4 C23 105.66(19) . . ?
O11 Al4 C20 108.8(2) . . ?
O10 Al4 C20 109.94(19) . . ?
C23 Al4 C20 121.0(2) . . ?
O4 Al5 O3 103.71(13) . . ?
O4 Al5 C63 106.99(18) . . ?
O3 Al5 C63 103.47(18) . . ?
O4 Al5 C65 108.86(18) . . ?
O3 Al5 C65 109.92(18) . . ?
C63 Al5 C65 122.3(2) . . ?
O9 Al6 O12 105.34(15) . . ?
O9 Al6 C16A 109.4(2) . . ?
O12 Al6 C16A 108.8(2) . . ?
O9 Al6 C18 103.6(2) . . ?
O12 Al6 C18 107.55(19) . . ?
C16A Al6 C18 121.1(2) . . ?
C31 O1 Al3 153.8(3) . . ?
C56 O2 Al3 150.1(3) . . ?
C31 O3 Al5 136.3(3) . . ?
C56 O4 Al5 145.1(3) . . ?
C49 O5 Al2 147.6(3) . . ?
C49 O6 Al1 142.2(3) . . ?
C1 O7 Al1 133.6(3) . . ?
C1 O8 Al2 161.2(3) . . ?
C24 O9 Al6 150.4(3) . . ?
C24 O10 Al4 137.5(3) . . ?
C15 O11 Al4 154.0(3) . . ?
C15 O12 Al6 132.3(3) . . ?
O7 C1 O8 122.3(4) . . ?
O7 C1 C2 119.6(4) . . ?
O8 C1 C2 118.0(4) . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C8 117.2(4) . . ?
C2 C3 C8 125.0(4) . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 C1 122.8(4) . . ?
C7 C2 C1 117.6(4) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C9 C8 C14 118.1(4) . . ?
C9 C8 C3 117.3(4) . . ?
C14 C8 C3 124.3(4) . . ?
C12 C10 C9 119.3(4) . . ?
C12 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C13 C14 C8 119.1(4) . . ?
C13 C14 C15 117.9(4) . . ?
C8 C14 C15 123.0(4) . . ?
C13 C12 C10 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C10 C12 H12 119.9 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C44 C11 H11A 109.5 . . ?
C44 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C44 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O12 C15 O11 122.8(4) . . ?
O12 C15 C14 119.5(4) . . ?
O11 C15 C14 117.7(4) . . ?
C17A C16A Al6 125.7(7) . . ?
C17A C16A H16A 105.9 . . ?
Al6 C16A H16A 105.9 . . ?
C17A C16A H16B 105.9 . . ?
Al6 C16A H16B 105.9 . . ?
H16A C16A H16B 106.2 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C18 Al6 111.9(4) . . ?
C19 C18 H18A 109.2 . . ?
Al6 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
Al6 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C21 C20 Al4 121.0(4) . . ?
C21 C20 H20A 107.1 . . ?
Al4 C20 H20A 107.1 . . ?
C21 C20 H20B 107.1 . . ?
Al4 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 Al4 119.2(4) . . ?
C22 C23 H23A 107.5 . . ?
Al4 C23 H23A 107.5 . . ?
C22 C23 H23B 107.5 . . ?
Al4 C23 H23B 107.5 . . ?
H23A C23 H23B 107.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C25 C26 120.5(4) . . ?
C30 C25 C24 117.4(4) . . ?
C26 C25 C24 122.0(4) . . ?
O9 C24 O10 122.6(4) . . ?
O9 C24 C25 118.0(4) . . ?
O10 C24 C25 119.4(4) . . ?
C27 C26 C25 117.5(4) . . ?
C27 C26 C37 117.5(4) . . ?
C25 C26 C37 124.9(4) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C25 C30 C29 121.2(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.7(5) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
O3 C31 O1 122.8(4) . . ?
O3 C31 C32 119.6(4) . . ?
O1 C31 C32 117.6(4) . . ?
C34 C33 C35 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C35 C33 H33 120.1 . . ?
C35 C36 C37 121.7(5) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C37 C32 C34 120.5(4) . . ?
C37 C32 C31 122.1(4) . . ?
C34 C32 C31 117.3(4) . . ?
C32 C37 C36 117.4(4) . . ?
C32 C37 C26 125.5(4) . . ?
C36 C37 C26 116.7(4) . . ?
C33 C34 C32 120.7(5) . . ?
C33 C34 H34 119.6 . . ?
C32 C34 H34 119.6 . . ?
C36 C35 C33 119.8(5) . . ?
C36 C35 H35 120.1 . . ?
C33 C35 H35 120.1 . . ?
C38 C39 Al3 115.5(3) . . ?
C38 C39 H39A 108.4 . . ?
Al3 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
Al3 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C41 Al3 114.2(3) . . ?
C40 C41 H41A 108.7 . . ?
Al3 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
Al3 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C42 Al1 116.8(3) . . ?
C43 C42 H42A 108.1 . . ?
Al1 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
Al1 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C11 C44 Al1 114.5(3) . . ?
C11 C44 H44A 108.6 . . ?
Al1 C44 H44A 108.6 . . ?
C11 C44 H44B 108.6 . . ?
Al1 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 Al2 117.5(4) . . ?
C46 C45 H45A 107.9 . . ?
Al2 C45 H45A 107.9 . . ?
C46 C45 H45B 107.9 . . ?
Al2 C45 H45B 107.9 . . ?
H45A C45 H45B 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47A Al2 114.9(5) . . ?
C48A C47A H47A 108.5 . . ?
Al2 C47A H47A 108.5 . . ?
C48A C47A H47B 108.5 . . ?
Al2 C47A H47B 108.5 . . ?
H47A C47A H47B 107.5 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C51 C50 C55 120.5(4) . . ?
C51 C50 H50 119.7 . . ?
C55 C50 H50 119.7 . . ?
C53 C54 C55 117.9(4) . . ?
C53 C54 C58 117.2(4) . . ?
C55 C54 C58 124.7(3) . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
O5 C49 O6 123.7(4) . . ?
O5 C49 C55 117.6(3) . . ?
O6 C49 C55 118.7(4) . . ?
C52 C51 C50 119.6(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C52 C53 C54 121.5(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C50 C55 C54 120.1(4) . . ?
C50 C55 C49 117.9(4) . . ?
C54 C55 C49 121.9(3) . . ?
C62 C57 C58 119.1(4) . . ?
C62 C57 C56 118.8(4) . . ?
C58 C57 C56 122.0(4) . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 C54 119.5(4) . . ?
C57 C58 C54 121.4(3) . . ?
C61 C62 C57 120.9(4) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
O4 C56 O2 123.5(4) . . ?
O4 C56 C57 119.5(4) . . ?
O2 C56 C57 117.0(4) . . ?
C59 C60 C61 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C62 C61 C60 119.8(4) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C64 C63 Al5 116.2(3) . . ?
C64 C63 H63A 108.2 . . ?
Al5 C63 H63A 108.2 . . ?
C64 C63 H63B 108.2 . . ?
Al5 C63 H63B 108.2 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Al5 114.5(4) . . ?
C66 C65 H65A 108.6 . . ?
Al5 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
Al5 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C101 C102 C103 126.1(11) . . ?
C101 C102 H10D 105.8 . . ?
C103 C102 H10D 105.8 . . ?
C101 C102 H10E 105.8 . . ?
C103 C102 H10E 105.8 . . ?
H10D C102 H10E 106.2 . . ?
C104 C103 C102 114.3(5) . . ?
C104 C103 H10F 108.7 . . ?
C102 C103 H10F 108.7 . . ?
C104 C103 H10G 108.7 . . ?
C102 C103 H10G 108.7 . . ?
H10F C103 H10G 107.6 . . ?
C105 C104 C103 159.1(12) . . ?
C105 C104 H10H 96.5 . . ?
C103 C104 H10H 96.4 . . ?
C105 C104 H10I 96.4 . . ?
C103 C104 H10I 96.4 . . ?
H10H C104 H10I 103.4 . . ?
C104 C105 C106 89.6(11) . . ?
C104 C105 H10J 113.7 . . ?
C106 C105 H10J 113.7 . . ?
C104 C105 H10K 113.7 . . ?
C106 C105 H10K 113.7 . . ?
H10J C105 H10K 111.0 . . ?
C105 C106 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O6 1.833(3) . ?
Al1 O7 1.848(3) . ?
Al1 C44 1.958(4) . ?
Al1 C42 1.964(5) . ?
Al2 O8 1.805(3) . ?
Al2 O5 1.833(3) . ?
Al2 C45 1.952(5) . ?
Al2 C47A 1.961(5) . ?
Al3 O1 1.818(3) . ?
Al3 O2 1.824(3) . ?
Al3 C39 1.959(5) . ?
Al3 C41 1.961(5) . ?
Al4 O11 1.822(3) . ?
Al4 O10 1.836(3) . ?
Al4 C23 1.949(5) . ?
Al4 C20 1.955(5) . ?
Al5 O4 1.831(3) . ?
Al5 O3 1.852(3) . ?
Al5 C63 1.944(5) . ?
Al5 C65 1.947(5) . ?
Al6 O9 1.822(3) . ?
Al6 O12 1.837(3) . ?
Al6 C16A 1.957(5) . ?
Al6 C18 1.963(5) . ?
O1 C31 1.269(5) . ?
O2 C56 1.274(5) . ?
O3 C31 1.260(5) . ?
O4 C56 1.248(5) . ?
O5 C49 1.258(5) . ?
O6 C49 1.270(5) . ?
O7 C1 1.259(5) . ?
O8 C1 1.262(5) . ?
O9 C24 1.270(5) . ?
O10 C24 1.271(5) . ?
O11 C15 1.264(5) . ?
O12 C15 1.261(5) . ?
C1 C2 1.472(6) . ?
C7 C6 1.366(6) . ?
C7 C2 1.407(6) . ?
C7 H7 0.9500 . ?
C3 C4 1.391(6) . ?
C3 C2 1.403(6) . ?
C3 C8 1.498(6) . ?
C6 C5 1.390(7) . ?
C6 H6 0.9500 . ?
C5 C4 1.374(7) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C14 1.416(6) . ?
C10 C12 1.381(6) . ?
C10 C9 1.390(6) . ?
C10 H10 0.9500 . ?
C14 C13 1.402(6) . ?
C14 C15 1.477(6) . ?
C12 C13 1.370(6) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C11 C44 1.534(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16A C17A 1.452(14) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19 C18 1.541(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 C21 1.513(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C22 1.487(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 C30 1.379(6) . ?
C25 C26 1.412(6) . ?
C25 C24 1.480(6) . ?
C26 C27 1.395(6) . ?
C26 C37 1.472(6) . ?
C27 C28 1.376(7) . ?
C27 H27 0.9500 . ?
C30 C29 1.389(7) . ?
C30 H30 0.9500 . ?
C28 C29 1.395(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.483(6) . ?
C33 C34 1.378(7) . ?
C33 C35 1.393(8) . ?
C33 H33 0.9500 . ?
C36 C35 1.391(7) . ?
C36 C37 1.413(6) . ?
C36 H36 0.9500 . ?
C32 C37 1.403(6) . ?
C32 C34 1.412(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C39 C38 1.537(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C40 1.528(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C43 1.527(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.497(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A C48A 1.533(11) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C50 C51 1.388(6) . ?
C50 C55 1.397(6) . ?
C50 H50 0.9500 . ?
C54 C53 1.395(5) . ?
C54 C55 1.407(6) . ?
C54 C58 1.491(5) . ?
C52 C51 1.376(6) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C49 C55 1.486(5) . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
C57 C62 1.404(5) . ?
C57 C58 1.416(5) . ?
C57 C56 1.470(6) . ?
C58 C59 1.388(6) . ?
C62 C61 1.379(6) . ?
C62 H62 0.9500 . ?
C60 C59 1.388(6) . ?
C60 C61 1.389(6) . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C63 C64 1.549(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.523(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C101 C102 1.488(5) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.489(5) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.482(5) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 C105 1.475(5) . ?
C104 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C105 C106 1.489(5) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al3 O1 C31 5.1(7) . . . . ?
C39 Al3 O1 C31 120.8(7) . . . . ?
C41 Al3 O1 C31 -103.8(7) . . . . ?
O1 Al3 O2 C56 25.8(6) . . . . ?
C39 Al3 O2 C56 -91.7(6) . . . . ?
C41 Al3 O2 C56 137.0(6) . . . . ?
O4 Al5 O3 C31 69.7(4) . . . . ?
C63 Al5 O3 C31 -178.7(4) . . . . ?
C65 Al5 O3 C31 -46.5(4) . . . . ?
O3 Al5 O4 C56 -61.0(5) . . . . ?
C63 Al5 O4 C56 -169.9(5) . . . . ?
C65 Al5 O4 C56 56.0(5) . . . . ?
O8 Al2 O5 C49 -0.8(6) . . . . ?
C45 Al2 O5 C49 -116.9(5) . . . . ?
C47A Al2 O5 C49 111.7(5) . . . . ?
O7 Al1 O6 C49 -76.6(4) . . . . ?
C44 Al1 O6 C49 174.7(4) . . . . ?
C42 Al1 O6 C49 38.9(5) . . . . ?
O6 Al1 O7 C1 67.8(4) . . . . ?
C44 Al1 O7 C1 177.7(4) . . . . ?
C42 Al1 O7 C1 -46.8(4) . . . . ?
O5 Al2 O8 C1 1.3(11) . . . . ?
C45 Al2 O8 C1 119.5(11) . . . . ?
C47A Al2 O8 C1 -109.8(11) . . . . ?
O12 Al6 O9 C24 -8.1(7) . . . . ?
C16A Al6 O9 C24 108.8(7) . . . . ?
C18 Al6 O9 C24 -120.9(7) . . . . ?
O11 Al4 O10 C24 56.8(4) . . . . ?
C23 Al4 O10 C24 168.1(4) . . . . ?
C20 Al4 O10 C24 -59.8(5) . . . . ?
O10 Al4 O11 C15 -2.7(7) . . . . ?
C23 Al4 O11 C15 -113.9(7) . . . . ?
C20 Al4 O11 C15 114.7(7) . . . . ?
O9 Al6 O12 C15 67.6(4) . . . . ?
C16A Al6 O12 C15 -49.6(4) . . . . ?
C18 Al6 O12 C15 177.6(4) . . . . ?
Al1 O7 C1 O8 -19.7(6) . . . . ?
Al1 O7 C1 C2 158.8(3) . . . . ?
Al2 O8 C1 O7 -21.5(13) . . . . ?
Al2 O8 C1 C2 160.0(9) . . . . ?
C4 C3 C2 C7 0.0(6) . . . . ?
C8 C3 C2 C7 175.7(4) . . . . ?
C4 C3 C2 C1 179.6(4) . . . . ?
C8 C3 C2 C1 -4.7(7) . . . . ?
C6 C7 C2 C3 0.2(7) . . . . ?
C6 C7 C2 C1 -179.4(4) . . . . ?
O7 C1 C2 C3 -9.1(6) . . . . ?
O8 C1 C2 C3 169.5(4) . . . . ?
O7 C1 C2 C7 170.5(4) . . . . ?
O8 C1 C2 C7 -10.9(6) . . . . ?
C2 C7 C6 C5 0.3(8) . . . . ?
C7 C6 C5 C4 -1.0(9) . . . . ?
C6 C5 C4 C3 1.3(9) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C8 C3 C4 C5 -176.8(5) . . . . ?
C4 C3 C8 C9 91.8(5) . . . . ?
C2 C3 C8 C9 -83.9(5) . . . . ?
C4 C3 C8 C14 -82.1(5) . . . . ?
C2 C3 C8 C14 102.2(5) . . . . ?
C9 C8 C14 C13 -0.8(6) . . . . ?
C3 C8 C14 C13 173.1(4) . . . . ?
C9 C8 C14 C15 178.1(4) . . . . ?
C3 C8 C14 C15 -8.0(6) . . . . ?
C9 C10 C12 C13 -1.7(7) . . . . ?
C14 C8 C9 C10 0.0(6) . . . . ?
C3 C8 C9 C10 -174.3(4) . . . . ?
C12 C10 C9 C8 1.2(7) . . . . ?
C10 C12 C13 C14 0.9(6) . . . . ?
C8 C14 C13 C12 0.3(6) . . . . ?
C15 C14 C13 C12 -178.6(4) . . . . ?
Al6 O12 C15 O11 -28.0(6) . . . . ?
Al6 O12 C15 C14 153.3(3) . . . . ?
Al4 O11 C15 O12 -31.9(9) . . . . ?
Al4 O11 C15 C14 146.8(5) . . . . ?
C13 C14 C15 O12 171.2(4) . . . . ?
C8 C14 C15 O12 -7.7(6) . . . . ?
C13 C14 C15 O11 -7.5(5) . . . . ?
C8 C14 C15 O11 173.6(4) . . . . ?
O9 Al6 C16A C17A 52.1(9) . . . . ?
O12 Al6 C16A C17A 166.7(8) . . . . ?
C18 Al6 C16A C17A -68.0(9) . . . . ?
O9 Al6 C18 C19 -70.4(4) . . . . ?
O12 Al6 C18 C19 178.4(4) . . . . ?
C16A Al6 C18 C19 52.6(5) . . . . ?
O11 Al4 C20 C21 -116.7(5) . . . . ?
O10 Al4 C20 C21 -3.1(6) . . . . ?
C23 Al4 C20 C21 120.5(5) . . . . ?
O11 Al4 C23 C22 -132.7(5) . . . . ?
O10 Al4 C23 C22 117.0(5) . . . . ?
C20 Al4 C23 C22 -8.5(6) . . . . ?
Al6 O9 C24 O10 -36.4(9) . . . . ?
Al6 O9 C24 C25 143.1(5) . . . . ?
Al4 O10 C24 O9 -15.9(7) . . . . ?
Al4 O10 C24 C25 164.7(3) . . . . ?
C30 C25 C24 O9 -13.9(6) . . . . ?
C26 C25 C24 O9 168.5(4) . . . . ?
C30 C25 C24 O10 165.5(4) . . . . ?
C26 C25 C24 O10 -12.0(6) . . . . ?
C30 C25 C26 C27 -2.3(6) . . . . ?
C24 C25 C26 C27 175.2(4) . . . . ?
C30 C25 C26 C37 172.4(4) . . . . ?
C24 C25 C26 C37 -10.1(7) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C37 C26 C27 C28 -174.0(4) . . . . ?
C26 C25 C30 C29 2.2(7) . . . . ?
C24 C25 C30 C29 -175.4(4) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C25 C30 C29 C28 -0.9(7) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
Al5 O3 C31 O1 -18.6(6) . . . . ?
Al5 O3 C31 C32 162.7(3) . . . . ?
Al3 O1 C31 O3 -33.1(9) . . . . ?
Al3 O1 C31 C32 145.6(5) . . . . ?
O3 C31 C32 C37 -14.3(6) . . . . ?
O1 C31 C32 C37 166.9(4) . . . . ?
O3 C31 C32 C34 161.5(4) . . . . ?
O1 C31 C32 C34 -17.3(6) . . . . ?
C34 C32 C37 C36 1.1(6) . . . . ?
C31 C32 C37 C36 176.8(4) . . . . ?
C34 C32 C37 C26 173.4(4) . . . . ?
C31 C32 C37 C26 -10.9(7) . . . . ?
C35 C36 C37 C32 -2.4(7) . . . . ?
C35 C36 C37 C26 -175.4(4) . . . . ?
C27 C26 C37 C32 -73.2(6) . . . . ?
C25 C26 C37 C32 112.1(5) . . . . ?
C27 C26 C37 C36 99.2(5) . . . . ?
C25 C26 C37 C36 -75.5(6) . . . . ?
C35 C33 C34 C32 -1.0(7) . . . . ?
C37 C32 C34 C33 0.5(6) . . . . ?
C31 C32 C34 C33 -175.3(4) . . . . ?
C37 C36 C35 C33 1.9(8) . . . . ?
C34 C33 C35 C36 -0.2(8) . . . . ?
O1 Al3 C39 C38 -126.6(4) . . . . ?
O2 Al3 C39 C38 -12.0(4) . . . . ?
C41 Al3 C39 C38 107.0(4) . . . . ?
O1 Al3 C41 C40 53.4(4) . . . . ?
O2 Al3 C41 C40 -57.5(4) . . . . ?
C39 Al3 C41 C40 -178.6(3) . . . . ?
O6 Al1 C42 C43 -147.5(4) . . . . ?
O7 Al1 C42 C43 -35.9(4) . . . . ?
C44 Al1 C42 C43 87.8(4) . . . . ?
O6 Al1 C44 C11 50.0(3) . . . . ?
O7 Al1 C44 C11 -58.3(3) . . . . ?
C42 Al1 C44 C11 175.7(3) . . . . ?
O8 Al2 C45 C46 160.8(4) . . . . ?
O5 Al2 C45 C46 -84.7(4) . . . . ?
C47A Al2 C45 C46 38.1(5) . . . . ?
O8 Al2 C47A C48A -165.1(5) . . . . ?
O5 Al2 C47A C48A 83.6(5) . . . . ?
C45 Al2 C47A C48A -41.9(6) . . . . ?
Al2 O5 C49 O6 21.0(8) . . . . ?
Al2 O5 C49 C55 -157.8(4) . . . . ?
Al1 O6 C49 O5 22.9(7) . . . . ?
Al1 O6 C49 C55 -158.2(3) . . . . ?
C53 C52 C51 C50 0.3(7) . . . . ?
C55 C50 C51 C52 0.2(6) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C55 C54 C53 C52 0.9(6) . . . . ?
C58 C54 C53 C52 175.9(4) . . . . ?
C51 C50 C55 C54 -0.1(6) . . . . ?
C51 C50 C55 C49 176.1(4) . . . . ?
C53 C54 C55 C50 -0.4(6) . . . . ?
C58 C54 C55 C50 -175.0(4) . . . . ?
C53 C54 C55 C49 -176.4(4) . . . . ?
C58 C54 C55 C49 8.9(6) . . . . ?
O5 C49 C55 C50 25.5(5) . . . . ?
O6 C49 C55 C50 -153.4(4) . . . . ?
O5 C49 C55 C54 -158.3(4) . . . . ?
O6 C49 C55 C54 22.8(6) . . . . ?
C62 C57 C58 C59 1.8(6) . . . . ?
C56 C57 C58 C59 -174.5(4) . . . . ?
C62 C57 C58 C54 -171.4(4) . . . . ?
C56 C57 C58 C54 12.3(6) . . . . ?
C53 C54 C58 C59 -108.4(4) . . . . ?
C55 C54 C58 C59 66.3(5) . . . . ?
C53 C54 C58 C57 64.8(5) . . . . ?
C55 C54 C58 C57 -120.6(4) . . . . ?
C58 C57 C62 C61 -1.9(6) . . . . ?
C56 C57 C62 C61 174.5(4) . . . . ?
Al5 O4 C56 O2 13.9(7) . . . . ?
Al5 O4 C56 C57 -168.1(3) . . . . ?
Al3 O2 C56 O4 -1.7(9) . . . . ?
Al3 O2 C56 C57 -179.7(4) . . . . ?
C62 C57 C56 O4 -149.0(4) . . . . ?
C58 C57 C56 O4 27.2(6) . . . . ?
C62 C57 C56 O2 29.1(5) . . . . ?
C58 C57 C56 O2 -154.6(4) . . . . ?
C61 C60 C59 C58 -1.6(6) . . . . ?
C57 C58 C59 C60 -0.1(6) . . . . ?
C54 C58 C59 C60 173.3(4) . . . . ?
C57 C62 C61 C60 0.2(6) . . . . ?
C59 C60 C61 C62 1.5(6) . . . . ?
O4 Al5 C63 C64 53.2(4) . . . . ?
O3 Al5 C63 C64 -55.9(4) . . . . ?
C65 Al5 C63 C64 179.6(3) . . . . ?
O4 Al5 C65 C66 168.8(4) . . . . ?
O3 Al5 C65 C66 -78.2(4) . . . . ?
C63 Al5 C65 C66 43.3(5) . . . . ?
C101 C102 C103 C104 20(2) . . . . ?
C102 C103 C104 C105 50(4) . . . . ?
C103 C104 C105 C106 149(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126915
