#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:32:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179145 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310618.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_4310618
loop_
_publ_author_name
'Ying Peng'
'Guangcai Bai'
'Hongjun Fan'
'Denis Vidovic'
'Herbert W. Roesky'
'Jörg Magull'
_publ_section_title
;
 Synthesis and Structural Characterization of a Terminal Hydroxide
 Containing Alumoxane via Hydrolysis of Aluminum Hydrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1217
_journal_page_last               1219
_journal_paper_doi               10.1021/ic0351803
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C68 H104 Al2 N5 O3'
_chemical_formula_weight         1093.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.128(3)
_cell_length_b                   21.500(4)
_cell_length_c                   22.083(4)
_cell_measurement_temperature    133(2)
_cell_volume                     6642(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1377
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39741
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11408
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.722
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5592
_reflns_number_total             11408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351803si20040109_080143.cif
_cod_data_source_block           p254
_cod_database_code               4310618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.37038(5) 0.91540(3) 0.23061(3) 0.02354(17) Uani 1 1 d . A .
Al2 Al 0.20853(5) 0.92178(4) 0.32293(3) 0.02495(18) Uani 1 1 d . A .
O1 O 0.31013(12) 0.90752(8) 0.29158(7) 0.0289(4) Uani 1 1 d . . .
N1 N 0.50686(14) 0.91074(10) 0.25510(9) 0.0277(5) Uani 1 1 d . . .
N2 N 0.36636(14) 0.84962(10) 0.17109(9) 0.0257(5) Uani 1 1 d . . .
N3 N 0.19674(14) 0.99614(10) 0.37022(9) 0.0276(5) Uani 1 1 d . . .
N4 N 0.19807(15) 0.86417(10) 0.38762(9) 0.0272(5) Uani 1 1 d . . .
C1 C 0.66608(19) 0.86025(15) 0.26761(14) 0.0464(8) Uani 1 1 d . . .
H1A H 0.6783 0.8841 0.3057 0.070 Uiso 1 1 calc R . .
H1B H 0.7021 0.8785 0.2371 0.070 Uiso 1 1 calc R . .
H1C H 0.6863 0.8170 0.2754 0.070 Uiso 1 1 calc R . .
C2 C 0.55973(19) 0.86197(13) 0.24368(12) 0.0322(6) Uani 1 1 d . . .
C3 C 0.52492(19) 0.81163(13) 0.20752(12) 0.0311(6) Uani 1 1 d . . .
H3A H 0.5652 0.7761 0.2086 0.037 Uiso 1 1 calc R . .
C4 C 0.43708(19) 0.80777(12) 0.16974(11) 0.0295(6) Uani 1 1 d . . .
C5 C 0.4281(2) 0.75454(13) 0.12487(13) 0.0393(7) Uani 1 1 d . . .
H5A H 0.3619 0.7517 0.1048 0.059 Uiso 1 1 calc R . .
H5B H 0.4460 0.7156 0.1466 0.059 Uiso 1 1 calc R . .
H5C H 0.4706 0.7617 0.0941 0.059 Uiso 1 1 calc R . .
C6 C 0.55525(18) 0.96290(12) 0.28830(12) 0.0293(6) Uani 1 1 d . . .
C7 C 0.59846(19) 1.00843(13) 0.25724(12) 0.0341(7) Uani 1 1 d . . .
C8 C 0.6456(2) 1.05735(14) 0.29007(13) 0.0410(7) Uani 1 1 d . . .
H8A H 0.6750 1.0890 0.2692 0.049 Uiso 1 1 calc R . .
C9 C 0.6498(2) 1.06007(14) 0.35348(14) 0.0418(7) Uani 1 1 d . . .
H9A H 0.6817 1.0936 0.3758 0.050 Uiso 1 1 calc R . .
C10 C 0.60750(19) 1.01402(14) 0.38363(13) 0.0395(7) Uani 1 1 d . . .
H10A H 0.6114 1.0162 0.4269 0.047 Uiso 1 1 calc R . .
C11 C 0.55925(18) 0.96454(13) 0.35300(12) 0.0321(6) Uani 1 1 d . . .
C12 C 0.5975(2) 1.00688(14) 0.18761(12) 0.0395(7) Uani 1 1 d . . .
H12A H 0.5653 0.9675 0.1718 0.047 Uiso 1 1 calc R . .
C13 C 0.5404(2) 1.06121(15) 0.15695(14) 0.0518(9) Uani 1 1 d . . .
H13A H 0.4744 1.0589 0.1657 0.078 Uiso 1 1 calc R . .
H13B H 0.5409 1.0592 0.1127 0.078 Uiso 1 1 calc R . .
H13C H 0.5692 1.1005 0.1728 0.078 Uiso 1 1 calc R . .
C14 C 0.6992(2) 1.00651(18) 0.17051(15) 0.0572(9) Uani 1 1 d . . .
H14A H 0.7352 0.9717 0.1910 0.086 Uiso 1 1 calc R . .
H14B H 0.7313 1.0457 0.1835 0.086 Uiso 1 1 calc R . .
H14C H 0.6961 1.0020 0.1261 0.086 Uiso 1 1 calc R . .
C15 C 0.51794(19) 0.91320(14) 0.38841(12) 0.0363(7) Uani 1 1 d . . .
H15A H 0.4756 0.8872 0.3583 0.044 Uiso 1 1 calc R . .
C16 C 0.4579(2) 0.93714(16) 0.43468(14) 0.0550(9) Uani 1 1 d . . .
H16A H 0.4075 0.9643 0.4143 0.083 Uiso 1 1 calc R . .
H16B H 0.4983 0.9607 0.4663 0.083 Uiso 1 1 calc R . .
H16C H 0.4288 0.9020 0.4535 0.083 Uiso 1 1 calc R . .
C17 C 0.5965(3) 0.87058(19) 0.42052(19) 0.0759(12) Uani 1 1 d . . .
H17A H 0.5678 0.8392 0.4446 0.114 Uiso 1 1 calc R . .
H17B H 0.6426 0.8954 0.4477 0.114 Uiso 1 1 calc R . .
H17C H 0.6293 0.8498 0.3898 0.114 Uiso 1 1 calc R . .
C18 C 0.29090(18) 0.84846(12) 0.11837(11) 0.0269(6) Uani 1 1 d . . .
C19 C 0.20757(19) 0.81504(12) 0.12097(11) 0.0287(6) Uani 1 1 d . . .
C20 C 0.1428(2) 0.80916(13) 0.06709(12) 0.0342(7) Uani 1 1 d . . .
H20A H 0.0854 0.7862 0.0675 0.041 Uiso 1 1 calc R . .
C21 C 0.1619(2) 0.83653(13) 0.01314(12) 0.0394(7) Uani 1 1 d . . .
H21A H 0.1187 0.8308 -0.0235 0.047 Uiso 1 1 calc R . .
C22 C 0.2430(2) 0.87190(13) 0.01245(12) 0.0379(7) Uani 1 1 d . . .
H22A H 0.2538 0.8914 -0.0246 0.045 Uiso 1 1 calc R . .
C23 C 0.3097(2) 0.87983(12) 0.06487(11) 0.0325(7) Uani 1 1 d . . .
C24 C 0.18522(19) 0.78406(13) 0.17901(12) 0.0323(6) Uani 1 1 d . . .
H24A H 0.2211 0.8071 0.2143 0.039 Uiso 1 1 calc R . .
C25 C 0.2191(2) 0.71612(14) 0.18390(13) 0.0433(8) Uani 1 1 d . . .
H25A H 0.2890 0.7148 0.1878 0.065 Uiso 1 1 calc R . .
H25B H 0.1918 0.6934 0.1471 0.065 Uiso 1 1 calc R . .
H25C H 0.1980 0.6968 0.2199 0.065 Uiso 1 1 calc R . .
C26 C 0.0794(2) 0.78684(14) 0.18613(13) 0.0433(8) Uani 1 1 d . . .
H26A H 0.0556 0.8293 0.1780 0.065 Uiso 1 1 calc R . .
H26B H 0.0712 0.7749 0.2279 0.065 Uiso 1 1 calc R . .
H26C H 0.0435 0.7581 0.1571 0.065 Uiso 1 1 calc R . .
C27 C 0.3953(2) 0.92251(14) 0.06440(12) 0.0452(8) Uani 1 1 d . . .
H27A H 0.4151 0.9361 0.1076 0.054 Uiso 1 1 calc R . .
C28 C 0.4823(2) 0.89053(16) 0.04351(16) 0.0590(9) Uani 1 1 d . . .
H28A H 0.5023 0.8555 0.0708 0.088 Uiso 1 1 calc R . .
H28B H 0.5349 0.9204 0.0448 0.088 Uiso 1 1 calc R . .
H28C H 0.4653 0.8752 0.0016 0.088 Uiso 1 1 calc R . .
C29 C 0.3720(3) 0.98052(15) 0.02732(17) 0.0661(10) Uani 1 1 d . . .
H29A H 0.3136 0.9993 0.0384 0.099 Uiso 1 1 calc R . .
H29B H 0.3623 0.9700 -0.0163 0.099 Uiso 1 1 calc R . .
H29C H 0.4250 1.0101 0.0356 0.099 Uiso 1 1 calc R . .
C30 C 0.1938(2) 1.05494(14) 0.46644(13) 0.0455(8) Uani 1 1 d . . .
H30A H 0.2261 1.0888 0.4478 0.068 Uiso 1 1 calc R . .
H30B H 0.2225 1.0498 0.5092 0.068 Uiso 1 1 calc R . .
H30C H 0.1258 1.0649 0.4648 0.068 Uiso 1 1 calc R . .
C31 C 0.20453(18) 0.99568(13) 0.43211(12) 0.0318(6) Uani 1 1 d . . .
C32 C 0.2205(2) 0.94164(13) 0.46649(11) 0.0335(7) Uani 1 1 d . . .
H32A H 0.2398 0.9475 0.5091 0.040 Uiso 1 1 calc R . .
C33 C -0.0427(3) 0.8179(2) 0.43244(19) 0.0913(14) Uani 1 1 d . . .
H33A H 0.0093 0.8199 0.4667 0.137 Uiso 1 1 calc R . .
H33B H -0.0720 0.7765 0.4309 0.137 Uiso 1 1 calc R . .
H33C H -0.0910 0.8494 0.4380 0.137 Uiso 1 1 calc R . .
C34 C 0.2186(2) 0.83121(14) 0.49585(12) 0.0475(8) Uani 1 1 d . . .
H34A H 0.1781 0.7958 0.4812 0.071 Uiso 1 1 calc R . .
H34B H 0.1969 0.8485 0.5326 0.071 Uiso 1 1 calc R . .
H34C H 0.2850 0.8173 0.5056 0.071 Uiso 1 1 calc R . .
C35 C 0.21202(19) 0.88032(13) 0.44698(11) 0.0314(6) Uani 1 1 d . . .
C36 C 0.1626(2) 1.05370(12) 0.34047(11) 0.0304(6) Uani 1 1 d . . .
C37 C 0.0648(2) 1.06785(13) 0.33369(12) 0.0353(7) Uani 1 1 d . . .
C38 C 0.0359(2) 1.12548(14) 0.30946(13) 0.0418(7) Uani 1 1 d . . .
H38A H -0.0301 1.1359 0.3046 0.050 Uiso 1 1 calc R . .
C39 C 0.1001(2) 1.16795(15) 0.29219(14) 0.0477(8) Uani 1 1 d . . .
H39A H 0.0788 1.2075 0.2768 0.057 Uiso 1 1 calc R . .
C40 C 0.1959(2) 1.15237(14) 0.29755(13) 0.0435(7) Uani 1 1 d . . .
H40A H 0.2396 1.1811 0.2841 0.052 Uiso 1 1 calc R . .
C41 C 0.22961(19) 1.09604(12) 0.32199(12) 0.0333(7) Uani 1 1 d . . .
C42 C -0.0103(2) 1.02332(15) 0.35179(15) 0.0490(8) Uani 1 1 d . . .
H42A H 0.0219 0.9833 0.3654 0.059 Uiso 1 1 calc R . .
C43 C -0.0590(3) 1.0489(2) 0.4043(2) 0.0914(14) Uani 1 1 d . . .
H43A H -0.0104 1.0595 0.4389 0.137 Uiso 1 1 calc R . .
H43B H -0.1022 1.0173 0.4171 0.137 Uiso 1 1 calc R . .
H43C H -0.0956 1.0862 0.3906 0.137 Uiso 1 1 calc R . .
C44 C -0.0890(3) 1.0096(3) 0.2986(2) 0.1002(17) Uani 1 1 d . . .
H44A H -0.0607 0.9911 0.2648 0.150 Uiso 1 1 calc R . .
H44B H -0.1215 1.0484 0.2849 0.150 Uiso 1 1 calc R . .
H44C H -0.1352 0.9806 0.3122 0.150 Uiso 1 1 calc R . .
C45 C 0.33691(19) 1.08228(14) 0.32950(13) 0.0390(7) Uani 1 1 d . . .
H45A H 0.3459 1.0362 0.3286 0.047 Uiso 1 1 calc R . .
C46 C 0.3861(2) 1.11121(14) 0.27883(15) 0.0490(8) Uani 1 1 d . . .
H46A H 0.3504 1.1006 0.2389 0.073 Uiso 1 1 calc R . .
H46B H 0.4514 1.0951 0.2814 0.073 Uiso 1 1 calc R . .
H46C H 0.3881 1.1565 0.2837 0.073 Uiso 1 1 calc R . .
C47 C 0.3868(2) 1.10707(18) 0.39160(15) 0.0612(10) Uani 1 1 d . . .
H47A H 0.3628 1.0845 0.4249 0.092 Uiso 1 1 calc R . .
H47B H 0.3731 1.1515 0.3950 0.092 Uiso 1 1 calc R . .
H47C H 0.4559 1.1009 0.3943 0.092 Uiso 1 1 calc R . .
C48 C 0.17286(19) 0.80031(12) 0.37219(11) 0.0289(6) Uani 1 1 d . . .
C49 C 0.2446(2) 0.75614(12) 0.36631(11) 0.0306(6) Uani 1 1 d . . .
C50 C 0.2158(2) 0.69580(13) 0.35033(12) 0.0366(7) Uani 1 1 d . . .
H50A H 0.2631 0.6656 0.3451 0.044 Uiso 1 1 calc R . .
C51 C 0.1206(2) 0.67826(13) 0.34177(12) 0.0395(7) Uani 1 1 d . . .
H51A H 0.1031 0.6366 0.3311 0.047 Uiso 1 1 calc R . .
C52 C 0.0513(2) 0.72217(14) 0.34902(12) 0.0395(7) Uani 1 1 d . . .
H52A H -0.0140 0.7101 0.3436 0.047 Uiso 1 1 calc R . .
C53 C 0.0753(2) 0.78306(13) 0.36396(12) 0.0337(7) Uani 1 1 d . . .
C54 C 0.35059(19) 0.77157(13) 0.37781(12) 0.0342(7) Uani 1 1 d . . .
H54A H 0.3578 0.8167 0.3885 0.041 Uiso 1 1 calc R . .
C55 C 0.3999(2) 0.75937(14) 0.32148(13) 0.0400(7) Uani 1 1 d . . .
H55A H 0.3708 0.7855 0.2875 0.060 Uiso 1 1 calc R . .
H55B H 0.3925 0.7155 0.3099 0.060 Uiso 1 1 calc R . .
H55C H 0.4681 0.7693 0.3310 0.060 Uiso 1 1 calc R . .
C56 C 0.4008(2) 0.73312(16) 0.43186(14) 0.0526(9) Uani 1 1 d . . .
H56A H 0.3691 0.7403 0.4680 0.079 Uiso 1 1 calc R . .
H56B H 0.4679 0.7458 0.4407 0.079 Uiso 1 1 calc R . .
H56C H 0.3972 0.6888 0.4213 0.079 Uiso 1 1 calc R . .
C57 C -0.0030(2) 0.83038(15) 0.37268(14) 0.0463(8) Uani 1 1 d . . .
H57A H 0.0263 0.8728 0.3752 0.056 Uiso 1 1 calc R . .
C58 C -0.0842(2) 0.8296(2) 0.31898(17) 0.0686(11) Uani 1 1 d . . .
H58A H -0.0575 0.8336 0.2805 0.103 Uiso 1 1 calc R . .
H58B H -0.1276 0.8645 0.3230 0.103 Uiso 1 1 calc R . .
H58C H -0.1194 0.7904 0.3191 0.103 Uiso 1 1 calc R . .
O2 O 0.10363(12) 0.91626(9) 0.27169(8) 0.0386(5) Uani 1 1 d . . .
O3 O 0.34239(13) 0.98376(8) 0.19113(8) 0.0336(4) Uani 1 1 d . . .
C60 C 0.0703(4) 0.9450(2) 0.2206(2) 0.0366(14) Uani 0.548(4) 1 d P A 1
H60A H 0.0060 0.9375 0.2031 0.044 Uiso 0.548(4) 1 calc PR A 1
N5 N 0.1184(3) 0.9812(2) 0.19424(19) 0.0377(13) Uani 0.548(4) 1 d P A 1
C61 C 0.0705(5) 1.0117(3) 0.1375(3) 0.0405(18) Uiso 0.548(4) 1 d P A 1
C62 C 0.0935(17) 1.0742(10) 0.1400(9) 0.152(9) Uani 0.548(4) 1 d P A 1
H62A H 0.0632 1.0942 0.1723 0.228 Uiso 0.548(4) 1 calc PR A 1
H62B H 0.0706 1.0937 0.1006 0.228 Uiso 0.548(4) 1 calc PR A 1
H62C H 0.1630 1.0790 0.1491 0.228 Uiso 0.548(4) 1 calc PR A 1
C63 C -0.0359(5) 1.0074(3) 0.1227(3) 0.063(2) Uani 0.548(4) 1 d P A 1
H63A H -0.0539 0.9649 0.1101 0.095 Uiso 0.548(4) 1 calc PR A 1
H63B H -0.0583 1.0363 0.0894 0.095 Uiso 0.548(4) 1 calc PR A 1
H63C H -0.0652 1.0183 0.1590 0.095 Uiso 0.548(4) 1 calc PR A 1
C64 C 0.1172(7) 0.9837(4) 0.0855(3) 0.088(3) Uani 0.548(4) 1 d P A 1
H64A H 0.0863 0.9441 0.0729 0.132 Uiso 0.548(4) 1 calc PR A 1
H64B H 0.1853 0.9766 0.0994 0.132 Uiso 0.548(4) 1 calc PR A 1
H64C H 0.1101 1.0124 0.0507 0.132 Uiso 0.548(4) 1 calc PR A 1
C59A C 0.2667(5) 1.0075(3) 0.1635(3) 0.0367(17) Uani 0.452(4) 1 d P A 2
H59A H 0.2695 1.0479 0.1465 0.044 Uiso 0.452(4) 1 calc PR A 2
N6A N 0.1856(4) 0.9788(2) 0.1576(2) 0.0380(16) Uani 0.452(4) 1 d P A 2
C61A C 0.1021(6) 1.0121(3) 0.1228(4) 0.0322(19) Uiso 0.452(4) 1 d P A 2
C62A C 0.0942(11) 1.0788(7) 0.1504(5) 0.041(3) Uani 0.452(4) 1 d P A 2
H62D H 0.0643 1.0760 0.1877 0.062 Uiso 0.452(4) 1 calc PR A 2
H62E H 0.0553 1.1053 0.1205 0.062 Uiso 0.452(4) 1 calc PR A 2
H62F H 0.1583 1.0968 0.1601 0.062 Uiso 0.452(4) 1 calc PR A 2
C63A C 0.0190(6) 0.9649(5) 0.1164(4) 0.073(3) Uani 0.452(4) 1 d P A 2
H63D H 0.0033 0.9544 0.1570 0.109 Uiso 0.452(4) 1 calc PR A 2
H63E H 0.0381 0.9271 0.0964 0.109 Uiso 0.452(4) 1 calc PR A 2
H63F H -0.0371 0.9832 0.0916 0.109 Uiso 0.452(4) 1 calc PR A 2
C64A C 0.1197(7) 1.0250(5) 0.0566(4) 0.073(3) Uani 0.452(4) 1 d P A 2
H64D H 0.1709 1.0558 0.0569 0.110 Uiso 0.452(4) 1 calc PR A 2
H64E H 0.0610 1.0410 0.0329 0.110 Uiso 0.452(4) 1 calc PR A 2
H64F H 0.1385 0.9863 0.0381 0.110 Uiso 0.452(4) 1 calc PR A 2
C1L C 0.8117(10) 0.8322(6) 0.1220(6) 0.124(5) Uiso 0.511(13) 1 d P B 1
H1LA H 0.8555 0.8134 0.1553 0.187 Uiso 0.511(13) 1 calc PR B 1
H1LB H 0.7479 0.8357 0.1343 0.187 Uiso 0.511(13) 1 calc PR B 1
H1LC H 0.8349 0.8737 0.1130 0.187 Uiso 0.511(13) 1 calc PR B 1
C2L C 0.8069(13) 0.7939(9) 0.0684(8) 0.181(7) Uiso 0.511(13) 1 d P B 1
H2LA H 0.8243 0.7524 0.0858 0.217 Uiso 0.511(13) 1 calc PR B 1
H2LB H 0.8635 0.8077 0.0501 0.217 Uiso 0.511(13) 1 calc PR B 1
C3L C 0.724(2) 0.7757(17) 0.0036(17) 0.338(18) Uiso 0.511(13) 1 d P B 1
H3LA H 0.7455 0.7402 -0.0197 0.406 Uiso 0.511(13) 1 calc PR B 1
H3LB H 0.6596 0.7674 0.0141 0.406 Uiso 0.511(13) 1 calc PR B 1
C4L C 0.7283(19) 0.8300(13) -0.0264(15) 0.247(12) Uiso 0.511(13) 1 d P B 1
H4LA H 0.7956 0.8410 -0.0292 0.296 Uiso 0.511(13) 1 calc PR B 1
H4LB H 0.6997 0.8637 -0.0044 0.296 Uiso 0.511(13) 1 calc PR B 1
C5L C 0.6775(9) 0.8227(6) -0.0848(7) 0.115(4) Uiso 0.511(13) 1 d P B 1
H5LA H 0.7149 0.7973 -0.1096 0.173 Uiso 0.511(13) 1 calc PR B 1
H5LB H 0.6656 0.8636 -0.1039 0.173 Uiso 0.511(13) 1 calc PR B 1
H5LC H 0.6165 0.8022 -0.0818 0.173 Uiso 0.511(13) 1 calc PR B 1
C1LA C 0.753(2) 0.8048(11) 0.1036(11) 0.225(10) Uiso 0.489(13) 1 d P B 2
H1LD H 0.7714 0.8207 0.1451 0.337 Uiso 0.489(13) 1 calc PR B 2
H1LE H 0.7885 0.7668 0.0978 0.337 Uiso 0.489(13) 1 calc PR B 2
H1LF H 0.6840 0.7955 0.0975 0.337 Uiso 0.489(13) 1 calc PR B 2
C2LA C 0.771(2) 0.8478(14) 0.0629(10) 0.294(15) Uiso 0.489(13) 1 d PD B 2
H2LC H 0.8396 0.8599 0.0691 0.353 Uiso 0.489(13) 1 calc PR B 2
H2LD H 0.7313 0.8854 0.0647 0.353 Uiso 0.489(13) 1 calc PR B 2
C3LA C 0.7472(9) 0.8158(8) 0.0086(6) 0.103(4) Uiso 0.489(13) 1 d PD B 2
H3LC H 0.6774 0.8191 0.0088 0.123 Uiso 0.489(13) 1 calc PR B 2
H3LD H 0.7629 0.7743 0.0266 0.123 Uiso 0.489(13) 1 calc PR B 2
C4LA C 0.740(2) 0.7956(15) -0.0522(8) 0.253(13) Uiso 0.489(13) 1 d PD B 2
H4LC H 0.7345 0.7502 -0.0458 0.304 Uiso 0.489(13) 1 calc PR B 2
H4LD H 0.8072 0.8014 -0.0592 0.304 Uiso 0.489(13) 1 calc PR B 2
C5LA C 0.6917(7) 0.8004(5) -0.1161(5) 0.087(4) Uiso 0.489(13) 1 d P B 2
H5LD H 0.6316 0.8232 -0.1168 0.130 Uiso 0.489(13) 1 calc PR B 2
H5LE H 0.6783 0.7585 -0.1327 0.130 Uiso 0.489(13) 1 calc PR B 2
H5LF H 0.7333 0.8224 -0.1409 0.130 Uiso 0.489(13) 1 calc PR B 2
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
O1 Al1 O3 112.35(9) . . ?
O1 Al1 N2 119.83(9) . . ?
O3 Al1 N2 107.30(9) . . ?
O1 Al1 N1 111.34(9) . . ?
O3 Al1 N1 109.57(10) . . ?
N2 Al1 N1 94.95(10) . . ?
O1 Al2 O2 114.38(9) . . ?
O1 Al2 N4 110.11(9) . . ?
O2 Al2 N4 107.13(10) . . ?
O1 Al2 N3 120.62(9) . . ?
O2 Al2 N3 106.18(10) . . ?
N4 Al2 N3 96.36(9) . . ?
Al1 O1 Al2 147.85(10) . . ?
C2 N1 C6 117.7(2) . . ?
C2 N1 Al1 123.52(17) . . ?
C6 N1 Al1 118.76(17) . . ?
C4 N2 C18 115.5(2) . . ?
C4 N2 Al1 123.62(16) . . ?
C18 N2 Al1 120.25(17) . . ?
C31 N3 C36 115.9(2) . . ?
C31 N3 Al2 122.58(18) . . ?
C36 N3 Al2 120.64(15) . . ?
C35 N4 C48 118.2(2) . . ?
C35 N4 Al2 123.05(18) . . ?
C48 N4 Al2 118.73(15) . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 120.4(2) . . ?
C3 C2 C1 115.6(3) . . ?
C2 C3 C4 127.0(3) . . ?
N2 C4 C3 123.1(2) . . ?
N2 C4 C5 121.8(2) . . ?
C3 C4 C5 115.1(2) . . ?
C7 C6 C11 121.4(2) . . ?
C7 C6 N1 120.2(2) . . ?
C11 C6 N1 118.3(2) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C12 122.5(2) . . ?
C8 C7 C12 118.3(3) . . ?
C7 C8 C9 120.3(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 122.2(3) . . ?
C10 C11 C6 117.2(3) . . ?
C10 C11 C15 120.3(2) . . ?
C6 C11 C15 122.4(2) . . ?
C13 C12 C14 110.5(3) . . ?
C13 C12 C7 111.0(3) . . ?
C14 C12 C7 111.6(2) . . ?
C16 C15 C11 113.3(3) . . ?
C16 C15 C17 109.3(3) . . ?
C11 C15 C17 111.5(2) . . ?
C19 C18 C23 122.7(2) . . ?
C19 C18 N2 120.2(2) . . ?
C23 C18 N2 117.0(2) . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C24 122.7(2) . . ?
C20 C19 C24 119.3(2) . . ?
C21 C20 C19 120.5(3) . . ?
C22 C21 C20 120.3(2) . . ?
C21 C22 C23 121.6(3) . . ?
C22 C23 C18 116.7(3) . . ?
C22 C23 C27 120.9(3) . . ?
C18 C23 C27 122.3(2) . . ?
C19 C24 C26 113.1(2) . . ?
C19 C24 C25 112.2(2) . . ?
C26 C24 C25 109.3(2) . . ?
C29 C27 C23 113.0(3) . . ?
C29 C27 C28 109.4(3) . . ?
C23 C27 C28 113.8(3) . . ?
N3 C31 C32 122.8(2) . . ?
N3 C31 C30 120.2(2) . . ?
C32 C31 C30 117.0(2) . . ?
C35 C32 C31 128.7(2) . . ?
N4 C35 C32 122.9(2) . . ?
N4 C35 C34 120.3(2) . . ?
C32 C35 C34 116.8(2) . . ?
C37 C36 C41 121.3(2) . . ?
C37 C36 N3 119.6(2) . . ?
C41 C36 N3 119.0(2) . . ?
C38 C37 C36 117.8(3) . . ?
C38 C37 C42 119.0(3) . . ?
C36 C37 C42 123.2(3) . . ?
C39 C38 C37 121.9(3) . . ?
C38 C39 C40 119.3(3) . . ?
C39 C40 C41 121.7(3) . . ?
C40 C41 C36 117.9(3) . . ?
C40 C41 C45 119.6(3) . . ?
C36 C41 C45 122.5(2) . . ?
C37 C42 C44 112.2(3) . . ?
C37 C42 C43 112.1(3) . . ?
C44 C42 C43 107.2(3) . . ?
C46 C45 C41 112.7(2) . . ?
C46 C45 C47 108.1(3) . . ?
C41 C45 C47 110.6(2) . . ?
C49 C48 C53 120.8(2) . . ?
C49 C48 N4 120.3(2) . . ?
C53 C48 N4 118.8(2) . . ?
C50 C49 C48 117.7(3) . . ?
C50 C49 C54 119.5(3) . . ?
C48 C49 C54 122.8(2) . . ?
C51 C50 C49 122.2(3) . . ?
C50 C51 C52 119.2(3) . . ?
C53 C52 C51 121.3(3) . . ?
C52 C53 C48 118.8(3) . . ?
C52 C53 C57 120.1(3) . . ?
C48 C53 C57 121.1(2) . . ?
C49 C54 C55 112.1(2) . . ?
C49 C54 C56 110.4(2) . . ?
C55 C54 C56 109.0(2) . . ?
C33 C57 C58 110.0(3) . . ?
C33 C57 C53 110.5(3) . . ?
C58 C57 C53 111.8(3) . . ?
C60 O2 Al2 134.2(3) . . ?
C59A O3 Al1 135.0(3) . . ?
N5 C60 O2 123.2(5) . . ?
C60 N5 C61 117.4(5) . . ?
C62 C61 N5 108.5(9) . . ?
C62 C61 C63 107.0(11) . . ?
N5 C61 C63 118.7(6) . . ?
C62 C61 C64 106.9(12) . . ?
N5 C61 C64 105.4(5) . . ?
C63 C61 C64 109.8(6) . . ?
O3 C59A N6A 122.3(6) . . ?
C59A N6A C61A 116.6(5) . . ?
N6A C61A C64A 110.6(8) . . ?
N6A C61A C63A 105.5(6) . . ?
C64A C61A C63A 104.6(7) . . ?
N6A C61A C62A 109.3(6) . . ?
C64A C61A C62A 103.5(7) . . ?
C63A C61A C62A 122.9(9) . . ?
C1L C2L C3L 138.4(19) . . ?
C4L C3L C2L 98(3) . . ?
C3L C4L C5L 108(3) . . ?
C1LA C2LA C3LA 101(2) . . ?
C2LA C3LA C4LA 164(2) . . ?
C3LA C4LA C5LA 148(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.6986(19) . ?
Al1 O3 1.7266(19) . ?
Al1 N2 1.926(2) . ?
Al1 N1 1.931(2) . ?
Al2 O1 1.7060(19) . ?
Al2 O2 1.7389(18) . ?
Al2 N4 1.912(2) . ?
Al2 N3 1.930(2) . ?
N1 C2 1.332(3) . ?
N1 C6 1.457(3) . ?
N2 C4 1.348(3) . ?
N2 C18 1.465(3) . ?
N3 C31 1.356(3) . ?
N3 C36 1.452(3) . ?
N4 C35 1.344(3) . ?
N4 C48 1.447(3) . ?
C1 C2 1.522(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.398(4) . ?
C4 C5 1.508(4) . ?
C6 C7 1.385(4) . ?
C6 C11 1.422(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.536(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.388(4) . ?
C11 C15 1.516(4) . ?
C12 C13 1.524(4) . ?
C12 C14 1.535(4) . ?
C15 C16 1.507(4) . ?
C15 C17 1.535(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.417(4) . ?
C19 C20 1.402(3) . ?
C19 C24 1.516(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.398(4) . ?
C23 C27 1.520(4) . ?
C24 C26 1.526(4) . ?
C24 C25 1.536(4) . ?
C27 C29 1.503(4) . ?
C27 C28 1.535(5) . ?
C30 C31 1.501(4) . ?
C31 C32 1.389(4) . ?
C32 C35 1.387(4) . ?
C33 C57 1.528(5) . ?
C34 C35 1.503(4) . ?
C36 C37 1.402(4) . ?
C36 C41 1.414(4) . ?
C37 C38 1.388(4) . ?
C37 C42 1.523(4) . ?
C38 C39 1.378(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.383(4) . ?
C41 C45 1.531(4) . ?
C42 C44 1.529(5) . ?
C42 C43 1.531(5) . ?
C45 C46 1.530(4) . ?
C45 C47 1.546(4) . ?
C48 C49 1.408(4) . ?
C48 C53 1.415(4) . ?
C49 C50 1.390(4) . ?
C49 C54 1.521(4) . ?
C50 C51 1.384(4) . ?
C51 C52 1.386(4) . ?
C52 C53 1.381(4) . ?
C53 C57 1.534(4) . ?
C54 C55 1.531(4) . ?
C54 C56 1.541(4) . ?
C57 C58 1.531(4) . ?
O2 C60 1.316(5) . ?
O3 C59A 1.263(6) . ?
C60 N5 1.231(7) . ?
N5 C61 1.491(7) . ?
C61 C62 1.38(2) . ?
C61 C63 1.496(9) . ?
C61 C64 1.526(10) . ?
C59A N6A 1.292(8) . ?
N6A C61A 1.498(8) . ?
C61A C64A 1.541(12) . ?
C61A C63A 1.543(11) . ?
C61A C62A 1.568(18) . ?
C1L C2L 1.44(2) . ?
C2L C3L 1.76(4) . ?
C3L C4L 1.35(4) . ?
C4L C5L 1.39(3) . ?
C1LA C2LA 1.34(3) . ?
C2LA C3LA 1.382(10) . ?
C3LA C4LA 1.401(10) . ?
C4LA C5LA 1.48(2) . ?
