#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309311.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_4309311
loop_
_publ_author_name
'Andreas Stasch'
'Herbert W. Roesky'
'Mathias Noltemeyer'
'Hans-Georg Schmidt'
_publ_section_title
;
Aluminum Hydride Cations Stabilized by Weakly Coordinating Carbaalanates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5854
_journal_page_last               5857
_journal_paper_doi               10.1021/ic048594k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C63 H126 Al9 N3'
_chemical_formula_weight         1168.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9773(11)
_cell_length_b                   18.527(3)
_cell_length_c                   33.662(4)
_cell_measurement_temperature    133(2)
_cell_volume                     7469.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS2'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            96085
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9545
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12766
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          2.195
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.7149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                11255
_reflns_number_total             12766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048594ksi20041008_051039.cif
_cod_data_source_block           r1141a
_cod_original_cell_volume        7469.8(16)
_cod_database_code               4309311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 -0.22958(6) -0.96846(4) -0.09083(2) 0.02576(17) Uani 1 1 d . . .
H1 H -0.269(2) -1.0251(15) -0.0609(9) 0.034(7) Uiso 1 1 d . . .
Al2 Al -0.36416(6) -0.93990(4) -0.14828(2) 0.02380(16) Uani 1 1 d . . .
H2 H -0.473(2) -0.9837(15) -0.1507(9) 0.034(8) Uiso 1 1 d . . .
Al3 Al -0.33497(6) -0.80288(4) -0.13898(2) 0.02598(17) Uani 1 1 d . . .
H3 H -0.431(3) -0.7519(18) -0.1383(10) 0.052(10) Uiso 1 1 d . . .
Al4 Al -0.19615(6) -0.82903(4) -0.08018(2) 0.02628(17) Uani 1 1 d . . .
H4 H -0.173(3) -0.7856(17) -0.0457(9) 0.044(9) Uiso 1 1 d . . .
Al5 Al -0.06373(6) -0.97655(4) -0.14229(2) 0.02582(17) Uani 1 1 d . . .
H5 H 0.044(2) -1.0244(15) -0.1419(9) 0.031(7) Uiso 1 1 d . . .
Al6 Al -0.20589(6) -0.94782(4) -0.19971(2) 0.02504(16) Uani 1 1 d . . .
H6 H -0.227(3) -0.9913(16) -0.2363(9) 0.041(8) Uiso 1 1 d . . .
Al7 Al -0.17138(6) -0.80855(4) -0.19086(2) 0.02533(16) Uani 1 1 d . . .
H7 H -0.162(3) -0.7589(17) -0.2223(10) 0.046(9) Uiso 1 1 d . . .
Al8 Al -0.03880(6) -0.83913(4) -0.13324(2) 0.02423(16) Uani 1 1 d . . .
Al9 Al -0.72120(10) -1.17945(6) -0.12261(4) 0.0576(3) Uani 1 1 d . . .
H9 H -0.852(3) -1.170(2) -0.1165(12) 0.073(12) Uiso 1 1 d . . .
N1 N 0.11375(18) -0.79402(12) -0.12636(7) 0.0305(5) Uani 1 1 d . . .
N2 N -0.6890(2) -1.14078(16) -0.17678(8) 0.0477(7) Uani 1 1 d . . .
N3 N -0.6500(2) -1.11694(16) -0.08148(8) 0.0471(6) Uani 1 1 d . . .
C1 C -0.3401(2) -0.88218(14) -0.09558(7) 0.0265(5) Uani 1 1 d . . .
C2 C -0.2256(2) -1.00869(13) -0.14855(8) 0.0259(5) Uani 1 1 d . . .
C3 C -0.0785(2) -0.91318(14) -0.09057(8) 0.0271(5) Uani 1 1 d . . .
C4 C -0.1696(2) -0.76801(13) -0.13277(8) 0.0273(5) Uani 1 1 d . . .
C5 C -0.3202(2) -0.86574(14) -0.19016(8) 0.0265(5) Uani 1 1 d . . .
C6 C -0.0570(2) -0.89380(13) -0.18593(8) 0.0261(5) Uani 1 1 d . . .
C10 C -0.4538(2) -0.88959(15) -0.07272(8) 0.0304(6) Uani 1 1 d . . .
H10A H -0.5134 -0.8742 -0.0912 0.037 Uiso 1 1 calc R . .
H10B H -0.4654 -0.9417 -0.0677 0.037 Uiso 1 1 calc R . .
C11 C -0.4746(2) -0.84984(15) -0.03285(8) 0.0338(6) Uani 1 1 d . . .
C12 C -0.4651(3) -0.76800(17) -0.03782(10) 0.0461(8) Uani 1 1 d . . .
H12A H -0.4926 -0.7441 -0.0138 0.069 Uiso 1 1 calc R . .
H12B H -0.5098 -0.7526 -0.0607 0.069 Uiso 1 1 calc R . .
H12C H -0.3868 -0.7549 -0.0422 0.069 Uiso 1 1 calc R . .
C13 C -0.3940(3) -0.87588(18) -0.00104(9) 0.0427(7) Uani 1 1 d . . .
H13A H -0.4173 -0.8571 0.0249 0.064 Uiso 1 1 calc R . .
H13B H -0.3186 -0.8586 -0.0072 0.064 Uiso 1 1 calc R . .
H13C H -0.3941 -0.9288 -0.0003 0.064 Uiso 1 1 calc R . .
C14 C -0.5946(3) -0.86804(19) -0.01962(10) 0.0460(8) Uani 1 1 d . . .
H14A H -0.6124 -0.8412 0.0047 0.069 Uiso 1 1 calc R . .
H14B H -0.6005 -0.9200 -0.0144 0.069 Uiso 1 1 calc R . .
H14C H -0.6471 -0.8545 -0.0407 0.069 Uiso 1 1 calc R . .
C20 C -0.2720(2) -1.08657(14) -0.15508(9) 0.0301(6) Uani 1 1 d . . .
H20A H -0.3255 -1.0962 -0.1333 0.036 Uiso 1 1 calc R . .
H20B H -0.3159 -1.0856 -0.1800 0.036 Uiso 1 1 calc R . .
C21 C -0.1933(2) -1.15270(14) -0.15758(9) 0.0343(6) Uani 1 1 d . . .
C22 C -0.1263(3) -1.16150(17) -0.11921(10) 0.0439(7) Uani 1 1 d . . .
H22A H -0.0751 -1.1206 -0.1162 0.066 Uiso 1 1 calc R . .
H22B H -0.0833 -1.2065 -0.1203 0.066 Uiso 1 1 calc R . .
H22C H -0.1775 -1.1631 -0.0965 0.066 Uiso 1 1 calc R . .
C23 C -0.1141(3) -1.14700(16) -0.19285(10) 0.0445(7) Uani 1 1 d . . .
H23A H -0.0633 -1.1062 -0.1889 0.067 Uiso 1 1 calc R . .
H23B H -0.1573 -1.1395 -0.2172 0.067 Uiso 1 1 calc R . .
H23C H -0.0708 -1.1917 -0.1952 0.067 Uiso 1 1 calc R . .
C24 C -0.2678(3) -1.21910(16) -0.16271(11) 0.0469(8) Uani 1 1 d . . .
H24A H -0.2211 -1.2623 -0.1650 0.070 Uiso 1 1 calc R . .
H24B H -0.3130 -1.2137 -0.1868 0.070 Uiso 1 1 calc R . .
H24C H -0.3171 -1.2238 -0.1396 0.070 Uiso 1 1 calc R . .
C30 C 0.0135(2) -0.92483(15) -0.05795(8) 0.0331(6) Uani 1 1 d . . .
H30A H 0.0807 -0.9429 -0.0718 0.040 Uiso 1 1 calc R . .
H30B H 0.0327 -0.8765 -0.0475 0.040 Uiso 1 1 calc R . .
C31 C -0.0046(3) -0.97450(16) -0.02137(8) 0.0362(6) Uani 1 1 d . . .
C32 C -0.0174(3) -1.05274(17) -0.03383(10) 0.0434(7) Uani 1 1 d . . .
H32A H -0.0251 -1.0831 -0.0102 0.065 Uiso 1 1 calc R . .
H32B H 0.0486 -1.0678 -0.0489 0.065 Uiso 1 1 calc R . .
H32C H -0.0840 -1.0579 -0.0505 0.065 Uiso 1 1 calc R . .
C33 C -0.1042(3) -0.94984(19) 0.00339(9) 0.0466(8) Uani 1 1 d . . .
H33A H -0.1080 -0.9784 0.0278 0.070 Uiso 1 1 calc R . .
H33B H -0.1730 -0.9566 -0.0119 0.070 Uiso 1 1 calc R . .
H33C H -0.0955 -0.8987 0.0101 0.070 Uiso 1 1 calc R . .
C34 C 0.1020(3) -0.9673(2) 0.00422(10) 0.0503(8) Uani 1 1 d . . .
H34A H 0.0961 -0.9989 0.0274 0.075 Uiso 1 1 calc R . .
H34B H 0.1102 -0.9171 0.0130 0.075 Uiso 1 1 calc R . .
H34C H 0.1673 -0.9812 -0.0116 0.075 Uiso 1 1 calc R . .
C40 C -0.1342(2) -0.68726(14) -0.12639(9) 0.0332(6) Uani 1 1 d . . .
H40A H -0.0997 -0.6845 -0.0997 0.040 Uiso 1 1 calc R . .
H40B H -0.0741 -0.6771 -0.1458 0.040 Uiso 1 1 calc R . .
C41 C -0.2179(2) -0.62390(14) -0.12924(9) 0.0333(6) Uani 1 1 d . . .
C42 C -0.2737(3) -0.61994(16) -0.17006(9) 0.0416(7) Uani 1 1 d . . .
H42A H -0.2163 -0.6160 -0.1907 0.062 Uiso 1 1 calc R . .
H42B H -0.3226 -0.5776 -0.1712 0.062 Uiso 1 1 calc R . .
H42C H -0.3179 -0.6637 -0.1745 0.062 Uiso 1 1 calc R . .
C43 C -0.3055(3) -0.62832(17) -0.09632(9) 0.0402(7) Uani 1 1 d . . .
H43A H -0.3504 -0.6721 -0.0998 0.060 Uiso 1 1 calc R . .
H43B H -0.3542 -0.5858 -0.0976 0.060 Uiso 1 1 calc R . .
H43C H -0.2682 -0.6299 -0.0704 0.060 Uiso 1 1 calc R . .
C44 C -0.1501(3) -0.55384(16) -0.12290(10) 0.0460(8) Uani 1 1 d . . .
H44A H -0.0928 -0.5499 -0.1435 0.069 Uiso 1 1 calc R . .
H44B H -0.1144 -0.5551 -0.0967 0.069 Uiso 1 1 calc R . .
H44C H -0.2003 -0.5121 -0.1244 0.069 Uiso 1 1 calc R . .
C50 C -0.3877(2) -0.83817(14) -0.22699(8) 0.0301(6) Uani 1 1 d . . .
H50A H -0.3976 -0.7854 -0.2237 0.036 Uiso 1 1 calc R . .
H50B H -0.3400 -0.8453 -0.2507 0.036 Uiso 1 1 calc R . .
C51 C -0.5044(2) -0.87061(15) -0.23676(8) 0.0298(6) Uani 1 1 d . . .
C52 C -0.5876(2) -0.85764(15) -0.20306(9) 0.0345(6) Uani 1 1 d . . .
H52A H -0.6616 -0.8748 -0.2111 0.052 Uiso 1 1 calc R . .
H52B H -0.5912 -0.8059 -0.1971 0.052 Uiso 1 1 calc R . .
H52C H -0.5632 -0.8839 -0.1793 0.052 Uiso 1 1 calc R . .
C53 C -0.5474(2) -0.83120(17) -0.27390(9) 0.0402(7) Uani 1 1 d . . .
H53A H -0.6222 -0.8489 -0.2806 0.060 Uiso 1 1 calc R . .
H53B H -0.4967 -0.8404 -0.2962 0.060 Uiso 1 1 calc R . .
H53C H -0.5506 -0.7792 -0.2686 0.060 Uiso 1 1 calc R . .
C54 C -0.4950(2) -0.95102(16) -0.24616(9) 0.0363(6) Uani 1 1 d . . .
H54A H -0.5686 -0.9699 -0.2535 0.054 Uiso 1 1 calc R . .
H54B H -0.4674 -0.9768 -0.2227 0.054 Uiso 1 1 calc R . .
H54C H -0.4430 -0.9580 -0.2683 0.054 Uiso 1 1 calc R . .
C60 C 0.0437(2) -0.89349(17) -0.21558(8) 0.0375(7) Uani 1 1 d . . .
H60A H 0.0684 -0.8426 -0.2177 0.045 Uiso 1 1 calc R . .
H60B H 0.1049 -0.9199 -0.2022 0.045 Uiso 1 1 calc R . .
C61 C 0.0387(2) -0.92255(17) -0.25809(8) 0.0361(7) Uani 1 1 d . . .
C62 C -0.0525(3) -0.88778(17) -0.28292(9) 0.0398(7) Uani 1 1 d . . .
H62A H -0.0494 -0.9067 -0.3101 0.060 Uiso 1 1 calc R . .
H62B H -0.0416 -0.8354 -0.2834 0.060 Uiso 1 1 calc R . .
H62C H -0.1256 -0.8988 -0.2713 0.060 Uiso 1 1 calc R . .
C63 C 0.0231(3) -1.00563(17) -0.25770(10) 0.0439(7) Uani 1 1 d . . .
H63A H 0.0266 -1.0241 -0.2849 0.066 Uiso 1 1 calc R . .
H63B H -0.0497 -1.0175 -0.2461 0.066 Uiso 1 1 calc R . .
H63C H 0.0824 -1.0278 -0.2418 0.066 Uiso 1 1 calc R . .
C64 C 0.1510(3) -0.9089(2) -0.27790(10) 0.0502(8) Uani 1 1 d . . .
H64A H 0.1494 -0.9277 -0.3051 0.075 Uiso 1 1 calc R . .
H64B H 0.2099 -0.9333 -0.2628 0.075 Uiso 1 1 calc R . .
H64C H 0.1659 -0.8569 -0.2785 0.075 Uiso 1 1 calc R . .
C65 C 0.1401(3) -0.74294(16) -0.15957(9) 0.0393(7) Uani 1 1 d . . .
H82A H 0.2117 -0.7192 -0.1543 0.059 Uiso 1 1 calc R . .
H82B H 0.0811 -0.7065 -0.1615 0.059 Uiso 1 1 calc R . .
H82C H 0.1447 -0.7698 -0.1846 0.059 Uiso 1 1 calc R . .
C66 C 0.1214(3) -0.75267(16) -0.08819(9) 0.0388(7) Uani 1 1 d . . .
H81A H 0.1977 -0.7347 -0.0847 0.058 Uiso 1 1 calc R . .
H81B H 0.1021 -0.7844 -0.0660 0.058 Uiso 1 1 calc R . .
H81C H 0.0694 -0.7119 -0.0890 0.058 Uiso 1 1 calc R . .
C67 C 0.2025(2) -0.85082(17) -0.12587(9) 0.0391(7) Uani 1 1 d . . .
H83A H 0.2761 -0.8278 -0.1244 0.059 Uiso 1 1 calc R . .
H83B H 0.1977 -0.8797 -0.1502 0.059 Uiso 1 1 calc R . .
H83C H 0.1920 -0.8821 -0.1027 0.059 Uiso 1 1 calc R . .
C70 C -0.6110(4) -0.6239(2) -0.21639(13) 0.0695(11) Uani 1 1 d D . .
H70A H -0.6265 -0.5867 -0.2363 0.104 Uiso 1 1 calc R . .
H70B H -0.6447 -0.6697 -0.2248 0.104 Uiso 1 1 calc R . .
H70C H -0.5301 -0.6301 -0.2137 0.104 Uiso 1 1 calc R . .
C71 C -0.6597(3) -0.60131(16) -0.17706(10) 0.0424(7) Uani 1 1 d D . .
C72 C -0.7559(3) -0.56024(18) -0.17531(9) 0.0447(7) Uani 1 1 d D . .
H72A H -0.7893 -0.5437 -0.1992 0.054 Uiso 1 1 calc R . .
C73 C -0.8041(3) -0.54286(19) -0.13948(11) 0.0574(9) Uani 1 1 d D . .
H73A H -0.8713 -0.5157 -0.1388 0.069 Uiso 1 1 calc R . .
C74 C -0.7544(4) -0.5650(2) -0.10437(11) 0.0624(10) Uani 1 1 d D . .
H74A H -0.7862 -0.5528 -0.0794 0.075 Uiso 1 1 calc R . .
C75 C -0.6579(4) -0.60531(18) -0.10651(11) 0.0584(10) Uani 1 1 d D . .
H75A H -0.6234 -0.6209 -0.0826 0.070 Uiso 1 1 calc R . .
C76 C -0.6109(3) -0.62323(17) -0.14158(11) 0.0496(8) Uani 1 1 d D . .
H76A H -0.5441 -0.6509 -0.1420 0.060 Uiso 1 1 calc R . .
C80 C -0.5243(19) -1.1308(9) 0.0780(4) 0.392(16) Uani 1 1 d D . .
H13D H -0.5964 -1.1557 0.0791 0.588 Uiso 1 1 calc R . .
H13E H -0.5362 -1.0798 0.0715 0.588 Uiso 1 1 calc R . .
H13F H -0.4872 -1.1344 0.1039 0.588 Uiso 1 1 calc R . .
C81 C -0.4523(12) -1.1650(5) 0.0468(4) 0.209(7) Uani 1 1 d D . .
C82 C -0.4773(6) -1.2275(5) 0.0308(2) 0.126(3) Uani 1 1 d D . .
H2A H -0.5371 -1.2538 0.0425 0.151 Uiso 1 1 calc R . .
C83 C -0.4227(6) -1.2598(4) -0.0027(3) 0.143(3) Uani 1 1 d D . .
H9A H -0.4459 -1.3050 -0.0131 0.172 Uiso 1 1 calc R . .
C84 C -0.3314(6) -1.2205(6) -0.0196(2) 0.177(5) Uani 1 1 d D . .
H6A H -0.2889 -1.2361 -0.0418 0.212 Uiso 1 1 calc R . .
C85 C -0.3134(8) -1.1562(5) 0.0010(4) 0.249(11) Uani 1 1 d D . .
H4A H -0.2432 -1.1351 -0.0051 0.299 Uiso 1 1 calc R . .
C86 C -0.3733(16) -1.1162(9) 0.0279(4) 0.287(12) Uani 1 1 d D . .
H8A H -0.3648 -1.0662 0.0331 0.345 Uiso 1 1 calc R . .
C91 C -0.6754(8) -1.2790(4) -0.1191(3) 0.164(4) Uani 1 1 d . . .
H10C H -0.7232 -1.2997 -0.0980 0.197 Uiso 1 1 calc R . .
H10D H -0.7018 -1.3009 -0.1442 0.197 Uiso 1 1 calc R . .
C92 C -0.5731(7) -1.3092(4) -0.1129(2) 0.138(3) Uani 1 1 d . . .
H5A H -0.5444 -1.2904 -0.0873 0.166 Uiso 1 1 calc R . .
H5B H -0.5225 -1.2912 -0.1340 0.166 Uiso 1 1 calc R . .
C93 C -0.5622(7) -1.3938(3) -0.1118(3) 0.132(3) Uani 1 1 d . . .
H1A H -0.5990 -1.4131 -0.0877 0.159 Uiso 1 1 calc R . .
H1B H -0.5991 -1.4151 -0.1354 0.159 Uiso 1 1 calc R . .
C94 C -0.4427(7) -1.4128(4) -0.1116(2) 0.152(3) Uani 1 1 d . . .
H7A H -0.4336 -1.4625 -0.1022 0.228 Uiso 1 1 calc R . .
H7B H -0.4023 -1.3798 -0.0940 0.228 Uiso 1 1 calc R . .
H7C H -0.4127 -1.4087 -0.1386 0.228 Uiso 1 1 calc R . .
C95 C -0.7161(4) -1.0625(2) -0.18273(12) 0.0664(11) Uani 1 1 d . . .
H92A H -0.7149 -1.0512 -0.2112 0.100 Uiso 1 1 calc R . .
H92B H -0.6607 -1.0328 -0.1689 0.100 Uiso 1 1 calc R . .
H92C H -0.7906 -1.0524 -0.1720 0.100 Uiso 1 1 calc R . .
C96 C -0.5710(3) -1.1489(2) -0.18900(13) 0.0698(11) Uani 1 1 d . . .
H93A H -0.5621 -1.1321 -0.2164 0.105 Uiso 1 1 calc R . .
H93B H -0.5494 -1.1998 -0.1872 0.105 Uiso 1 1 calc R . .
H93C H -0.5234 -1.1201 -0.1714 0.105 Uiso 1 1 calc R . .
C97 C -0.7601(6) -1.1831(4) -0.20348(17) 0.134(3) Uani 1 1 d . . .
H91A H -0.7444 -1.1696 -0.2311 0.201 Uiso 1 1 calc R . .
H91B H -0.8387 -1.1733 -0.1975 0.201 Uiso 1 1 calc R . .
H91C H -0.7448 -1.2346 -0.1998 0.201 Uiso 1 1 calc R . .
C98 C -0.5263(3) -1.1155(2) -0.08145(14) 0.0670(11) Uani 1 1 d . . .
H97A H -0.4998 -1.0893 -0.0580 0.100 Uiso 1 1 calc R . .
H97B H -0.4996 -1.0914 -0.1055 0.100 Uiso 1 1 calc R . .
H97C H -0.4977 -1.1651 -0.0808 0.100 Uiso 1 1 calc R . .
C99 C -0.6917(3) -1.0420(2) -0.08342(13) 0.0632(10) Uani 1 1 d . . .
H96A H -0.6686 -1.0158 -0.0595 0.095 Uiso 1 1 calc R . .
H96B H -0.7734 -1.0424 -0.0851 0.095 Uiso 1 1 calc R . .
H96C H -0.6608 -1.0180 -0.1069 0.095 Uiso 1 1 calc R . .
C100 C -0.6901(4) -1.1497(3) -0.04367(13) 0.0928(16) Uani 1 1 d . . .
H95A H -0.6647 -1.1204 -0.0212 0.139 Uiso 1 1 calc R . .
H95B H -0.6601 -1.1987 -0.0411 0.139 Uiso 1 1 calc R . .
H95C H -0.7719 -1.1516 -0.0438 0.139 Uiso 1 1 calc R . .
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'
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
C3 Al1 C2 99.23(10) . . ?
C3 Al1 C1 100.10(11) . . ?
C2 Al1 C1 102.58(10) . . ?
C3 Al1 Al2 116.57(8) . . ?
C2 Al1 Al2 52.14(7) . . ?
C1 Al1 Al2 52.11(7) . . ?
C3 Al1 Al4 52.06(8) . . ?
C2 Al1 Al4 118.29(8) . . ?
C1 Al1 Al4 49.83(7) . . ?
Al2 Al1 Al4 89.76(3) . . ?
C3 Al1 Al5 51.38(8) . . ?
C2 Al1 Al5 49.46(7) . . ?
C1 Al1 Al5 118.14(8) . . ?
Al2 Al1 Al5 89.43(3) . . ?
Al4 Al1 Al5 91.75(3) . . ?
C5 Al2 C1 101.91(11) . . ?
C5 Al2 C2 101.70(10) . . ?
C1 Al2 C2 101.87(10) . . ?
C5 Al2 Al6 51.85(7) . . ?
C1 Al2 Al6 119.89(8) . . ?
C2 Al2 Al6 51.51(7) . . ?
C5 Al2 Al1 119.80(8) . . ?
C1 Al2 Al1 51.76(8) . . ?
C2 Al2 Al1 51.76(7) . . ?
Al6 Al2 Al1 91.86(3) . . ?
C5 Al2 Al3 52.11(8) . . ?
C1 Al2 Al3 51.36(7) . . ?
C2 Al2 Al3 119.47(8) . . ?
Al6 Al2 Al3 92.17(3) . . ?
Al1 Al2 Al3 91.50(3) . . ?
C1 Al3 C5 100.88(10) . . ?
C1 Al3 C4 100.15(11) . . ?
C5 Al3 C4 100.05(10) . . ?
C1 Al3 Al2 52.01(7) . . ?
C5 Al3 Al2 50.40(7) . . ?
C4 Al3 Al2 116.34(8) . . ?
C1 Al3 Al7 117.53(8) . . ?
C5 Al3 Al7 50.64(7) . . ?
C4 Al3 Al7 51.18(7) . . ?
Al2 Al3 Al7 88.92(3) . . ?
C1 Al3 Al4 50.03(8) . . ?
C5 Al3 Al4 117.71(8) . . ?
C4 Al3 Al4 51.95(7) . . ?
Al2 Al3 Al4 89.76(3) . . ?
Al7 Al3 Al4 91.22(3) . . ?
C1 Al4 C4 99.82(11) . . ?
C1 Al4 C3 99.38(10) . . ?
C4 Al4 C3 98.85(10) . . ?
C1 Al4 Al8 113.60(8) . . ?
C4 Al4 Al8 50.08(7) . . ?
C3 Al4 Al8 49.90(7) . . ?
C1 Al4 Al3 50.74(8) . . ?
C4 Al4 Al3 50.90(8) . . ?
C3 Al4 Al3 115.44(8) . . ?
Al8 Al4 Al3 87.40(3) . . ?
C1 Al4 Al1 50.82(8) . . ?
C4 Al4 Al1 115.50(8) . . ?
C3 Al4 Al1 50.33(7) . . ?
Al8 Al4 Al1 86.92(3) . . ?
Al3 Al4 Al1 88.98(3) . . ?
C2 Al5 C3 99.70(10) . . ?
C2 Al5 C6 100.10(10) . . ?
C3 Al5 C6 99.93(10) . . ?
C2 Al5 Al8 114.22(8) . . ?
C3 Al5 Al8 50.41(7) . . ?
C6 Al5 Al8 50.63(7) . . ?
C2 Al5 Al6 50.78(8) . . ?
C3 Al5 Al6 116.11(8) . . ?
C6 Al5 Al6 50.99(7) . . ?
Al8 Al5 Al6 87.82(3) . . ?
C2 Al5 Al1 50.87(7) . . ?
C3 Al5 Al1 50.45(7) . . ?
C6 Al5 Al1 116.19(7) . . ?
Al8 Al5 Al1 87.34(3) . . ?
Al6 Al5 Al1 89.06(3) . . ?
C5 Al6 C2 101.26(10) . . ?
C5 Al6 C6 100.23(10) . . ?
C2 Al6 C6 99.96(10) . . ?
C5 Al6 Al2 50.68(7) . . ?
C2 Al6 Al2 52.23(7) . . ?
C6 Al6 Al2 116.80(8) . . ?
C5 Al6 Al7 50.67(7) . . ?
C2 Al6 Al7 117.24(7) . . ?
C6 Al6 Al7 51.18(7) . . ?
Al2 Al6 Al7 89.06(3) . . ?
C5 Al6 Al5 117.55(8) . . ?
C2 Al6 Al5 49.68(7) . . ?
C6 Al6 Al5 51.94(7) . . ?
Al2 Al6 Al5 89.66(3) . . ?
Al7 Al6 Al5 90.78(3) . . ?
C5 Al7 C4 100.44(10) . . ?
C5 Al7 C6 100.13(10) . . ?
C4 Al7 C6 100.94(10) . . ?
C5 Al7 Al8 114.20(8) . . ?
C4 Al7 Al8 50.83(7) . . ?
C6 Al7 Al8 51.00(7) . . ?
C5 Al7 Al3 51.08(7) . . ?
C4 Al7 Al3 51.14(8) . . ?
C6 Al7 Al3 117.70(8) . . ?
Al8 Al7 Al3 88.16(3) . . ?
C5 Al7 Al6 50.58(7) . . ?
C4 Al7 Al6 117.33(8) . . ?
C6 Al7 Al6 51.16(7) . . ?
Al8 Al7 Al6 88.07(3) . . ?
Al3 Al7 Al6 89.85(3) . . ?
N1 Al8 C3 114.03(10) . . ?
N1 Al8 C4 115.13(10) . . ?
C3 Al8 C4 104.41(11) . . ?
N1 Al8 C6 113.48(10) . . ?
C3 Al8 C6 104.56(11) . . ?
C4 Al8 C6 104.05(11) . . ?
N1 Al8 Al7 123.61(8) . . ?
C3 Al8 Al7 122.35(8) . . ?
C4 Al8 Al7 52.48(8) . . ?
C6 Al8 Al7 52.52(7) . . ?
N1 Al8 Al5 121.70(7) . . ?
C3 Al8 Al5 52.67(8) . . ?
C4 Al8 Al5 123.17(8) . . ?
C6 Al8 Al5 53.10(8) . . ?
Al7 Al8 Al5 93.26(3) . . ?
N1 Al8 Al4 123.08(7) . . ?
C3 Al8 Al4 52.94(8) . . ?
C4 Al8 Al4 52.72(8) . . ?
C6 Al8 Al4 123.44(8) . . ?
Al7 Al8 Al4 93.13(3) . . ?
Al5 Al8 Al4 93.91(3) . . ?
C91 Al9 N3 113.0(3) . . ?
C91 Al9 N2 110.1(3) . . ?
N3 Al9 N2 110.03(12) . . ?
C67 N1 C65 107.6(2) . . ?
C67 N1 C66 107.9(2) . . ?
C65 N1 C66 107.7(2) . . ?
C67 N1 Al8 110.66(17) . . ?
C65 N1 Al8 111.45(17) . . ?
C66 N1 Al8 111.38(17) . . ?
C97 N2 C96 109.3(4) . . ?
C97 N2 C95 108.0(4) . . ?
C96 N2 C95 105.5(3) . . ?
C97 N2 Al9 104.8(3) . . ?
C96 N2 Al9 113.7(2) . . ?
C95 N2 Al9 115.3(2) . . ?
C99 N3 C98 108.8(3) . . ?
C99 N3 C100 108.2(3) . . ?
C98 N3 C100 109.2(3) . . ?
C99 N3 Al9 111.7(2) . . ?
C98 N3 Al9 116.0(3) . . ?
C100 N3 Al9 102.6(3) . . ?
C10 C1 Al4 130.30(18) . . ?
C10 C1 Al3 115.65(18) . . ?
Al4 C1 Al3 79.23(9) . . ?
C10 C1 Al1 116.53(17) . . ?
Al4 C1 Al1 79.35(10) . . ?
Al3 C1 Al1 125.44(12) . . ?
C10 C1 Al2 104.55(17) . . ?
Al4 C1 Al2 125.15(12) . . ?
Al3 C1 Al2 76.63(9) . . ?
Al1 C1 Al2 76.12(9) . . ?
C20 C2 Al5 128.52(17) . . ?
C20 C2 Al6 115.23(18) . . ?
Al5 C2 Al6 79.55(9) . . ?
C20 C2 Al1 117.01(18) . . ?
Al5 C2 Al1 79.67(9) . . ?
Al6 C2 Al1 125.70(12) . . ?
C20 C2 Al2 106.32(16) . . ?
Al5 C2 Al2 125.16(12) . . ?
Al6 C2 Al2 76.26(9) . . ?
Al1 C2 Al2 76.10(9) . . ?
C30 C3 Al8 114.90(17) . . ?
C30 C3 Al1 123.08(17) . . ?
Al8 C3 Al1 122.02(13) . . ?
C30 C3 Al5 116.25(18) . . ?
Al8 C3 Al5 76.92(10) . . ?
Al1 C3 Al5 78.17(9) . . ?
C30 C3 Al4 116.74(18) . . ?
Al8 C3 Al4 77.16(9) . . ?
Al1 C3 Al4 77.61(9) . . ?
Al5 C3 Al4 126.77(13) . . ?
C40 C4 Al8 114.04(18) . . ?
C40 C4 Al3 124.30(18) . . ?
Al8 C4 Al3 121.64(12) . . ?
C40 C4 Al7 118.18(18) . . ?
Al8 C4 Al7 76.69(9) . . ?
Al3 C4 Al7 77.69(9) . . ?
C40 C4 Al4 115.68(18) . . ?
Al8 C4 Al4 77.20(9) . . ?
Al3 C4 Al4 77.15(9) . . ?
Al7 C4 Al4 125.85(12) . . ?
C50 C5 Al2 129.40(17) . . ?
C50 C5 Al6 117.25(17) . . ?
Al2 C5 Al6 77.47(9) . . ?
C50 C5 Al7 105.54(16) . . ?
Al2 C5 Al7 125.05(13) . . ?
Al6 C5 Al7 78.76(9) . . ?
C50 C5 Al3 115.34(17) . . ?
Al2 C5 Al3 77.48(9) . . ?
Al6 C5 Al3 126.41(13) . . ?
Al7 C5 Al3 78.28(9) . . ?
C60 C6 Al8 117.84(17) . . ?
C60 C6 Al6 121.07(17) . . ?
Al8 C6 Al6 121.10(12) . . ?
C60 C6 Al7 116.75(19) . . ?
Al8 C6 Al7 76.48(9) . . ?
Al6 C6 Al7 77.67(9) . . ?
C60 C6 Al5 118.20(18) . . ?
Al8 C6 Al5 76.28(9) . . ?
Al6 C6 Al5 77.07(9) . . ?
Al7 C6 Al5 124.97(12) . . ?
C11 C10 C1 121.5(2) . . ?
C13 C11 C12 110.1(3) . . ?
C13 C11 C14 108.6(3) . . ?
C12 C11 C14 108.5(3) . . ?
C13 C11 C10 110.9(2) . . ?
C12 C11 C10 111.4(2) . . ?
C14 C11 C10 107.2(2) . . ?
C21 C20 C2 121.5(2) . . ?
C23 C21 C22 109.8(2) . . ?
C23 C21 C24 109.3(2) . . ?
C22 C21 C24 108.4(3) . . ?
C23 C21 C20 111.5(2) . . ?
C22 C21 C20 111.0(2) . . ?
C24 C21 C20 106.7(2) . . ?
C31 C30 C3 122.6(2) . . ?
C32 C31 C33 111.0(3) . . ?
C32 C31 C34 108.7(3) . . ?
C33 C31 C34 108.4(3) . . ?
C32 C31 C30 111.2(2) . . ?
C33 C31 C30 111.4(2) . . ?
C34 C31 C30 106.0(2) . . ?
C41 C40 C4 122.7(2) . . ?
C43 C41 C42 110.7(3) . . ?
C43 C41 C44 107.8(2) . . ?
C42 C41 C44 108.2(2) . . ?
C43 C41 C40 111.1(2) . . ?
C42 C41 C40 112.0(2) . . ?
C44 C41 C40 106.8(2) . . ?
C51 C50 C5 120.3(2) . . ?
C54 C51 C52 110.8(2) . . ?
C54 C51 C53 108.6(2) . . ?
C52 C51 C53 108.1(2) . . ?
C54 C51 C50 110.7(2) . . ?
C52 C51 C50 111.6(2) . . ?
C53 C51 C50 106.8(2) . . ?
C61 C60 C6 124.4(2) . . ?
C62 C61 C64 108.9(3) . . ?
C62 C61 C60 113.2(2) . . ?
C64 C61 C60 108.5(2) . . ?
C62 C61 C63 109.8(3) . . ?
C64 C61 C63 106.0(3) . . ?
C60 C61 C63 110.2(3) . . ?
C72 C71 C76 118.4(3) . . ?
C72 C71 C70 120.9(3) . . ?
C76 C71 C70 120.7(3) . . ?
C73 C72 C71 121.1(3) . . ?
C72 C73 C74 119.9(3) . . ?
C75 C74 C73 118.4(3) . . ?
C76 C75 C74 122.0(3) . . ?
C75 C76 C71 120.2(3) . . ?
C82 C81 C86 121.1(12) . . ?
C82 C81 C80 122.0(13) . . ?
C86 C81 C80 114.7(11) . . ?
C81 C82 C83 125.9(9) . . ?
C84 C83 C82 116.7(8) . . ?
C85 C84 C83 110.8(9) . . ?
C86 C85 C84 135.1(11) . . ?
C85 C86 C81 107.1(13) . . ?
C92 C91 Al9 131.1(8) . . ?
C91 C92 C93 119.1(8) . . ?
C94 C93 C92 108.5(7) . . ?
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 C3 2.080(3) . ?
Al1 C2 2.081(3) . ?
Al1 C1 2.081(3) . ?
Al1 Al2 2.5725(11) . ?
Al1 Al4 2.6386(11) . ?
Al1 Al5 2.6397(11) . ?
Al2 C5 2.038(3) . ?
Al2 C1 2.091(3) . ?
Al2 C2 2.092(3) . ?
Al2 Al6 2.5714(10) . ?
Al2 Al3 2.5817(11) . ?
Al3 C1 2.073(3) . ?
Al3 C5 2.087(3) . ?
Al3 C4 2.093(3) . ?
Al3 Al7 2.6267(11) . ?
Al3 Al4 2.6298(11) . ?
Al4 C1 2.052(3) . ?
Al4 C4 2.124(3) . ?
Al4 C3 2.131(3) . ?
Al4 Al8 2.6031(10) . ?
Al5 C2 2.039(3) . ?
Al5 C3 2.107(3) . ?
Al5 C6 2.125(3) . ?
Al5 Al8 2.5814(11) . ?
Al5 Al6 2.6303(11) . ?
Al6 C5 2.071(3) . ?
Al6 C2 2.072(3) . ?
Al6 C6 2.097(3) . ?
Al6 Al7 2.6300(11) . ?
Al7 C5 2.074(3) . ?
Al7 C4 2.095(3) . ?
Al7 C6 2.097(3) . ?
Al7 Al8 2.5699(11) . ?
Al8 N1 2.023(2) . ?
Al8 C3 2.042(3) . ?
Al8 C4 2.047(3) . ?
Al8 C6 2.054(3) . ?
Al9 C91 1.927(6) . ?
Al9 N3 1.996(3) . ?
Al9 N2 1.997(3) . ?
N1 C67 1.496(4) . ?
N1 C65 1.498(4) . ?
N1 C66 1.499(4) . ?
N2 C97 1.466(5) . ?
N2 C96 1.480(5) . ?
N2 C95 1.500(5) . ?
N3 C99 1.477(5) . ?
N3 C98 1.482(4) . ?
N3 C100 1.490(5) . ?
C1 C10 1.571(4) . ?
C2 C20 1.562(3) . ?
C3 C30 1.570(4) . ?
C4 C40 1.570(4) . ?
C5 C50 1.565(4) . ?
C6 C60 1.565(4) . ?
C10 C11 1.551(4) . ?
C11 C13 1.521(4) . ?
C11 C12 1.530(4) . ?
C11 C14 1.541(4) . ?
C20 C21 1.548(4) . ?
C21 C23 1.523(4) . ?
C21 C22 1.529(4) . ?
C21 C24 1.530(4) . ?
C30 C31 1.552(4) . ?
C31 C32 1.517(4) . ?
C31 C33 1.525(4) . ?
C31 C34 1.546(4) . ?
C40 C41 1.547(4) . ?
C41 C43 1.529(4) . ?
C41 C42 1.530(4) . ?
C41 C44 1.545(4) . ?
C50 C51 1.557(4) . ?
C51 C54 1.527(4) . ?
C51 C52 1.528(4) . ?
C51 C53 1.537(4) . ?
C60 C61 1.530(4) . ?
C61 C62 1.519(4) . ?
C61 C64 1.522(4) . ?
C61 C63 1.551(5) . ?
C70 C71 1.506(5) . ?
C71 C72 1.382(4) . ?
C71 C76 1.391(5) . ?
C72 C73 1.375(5) . ?
C73 C74 1.385(5) . ?
C74 C75 1.378(6) . ?
C75 C76 1.350(5) . ?
C80 C81 1.499(14) . ?
C81 C82 1.312(10) . ?
C81 C86 1.455(13) . ?
C82 C83 1.434(10) . ?
C83 C84 1.432(9) . ?
C84 C85 1.395(12) . ?
C85 C86 1.372(16) . ?
C91 C92 1.364(10) . ?
C92 C93 1.574(9) . ?
C93 C94 1.474(10) . ?
