#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:25:05 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715394.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_7715394
loop_
_publ_author_name
'Werner, Luis'
'Hagn, Julika'
'Gerstner, Alexander'
'Radius, Udo'
_publ_section_title
;
 NHC-ligated indenyl- and fluorenyl-substituted Alanes and Gallanes:
 synthons towards indenyl- and fluorenyl-bridged
 (AlC)ₙ-heterocycles (n = 2,3).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5932
_journal_page_last               5946
_journal_paper_doi               10.1039/d4dt00244j
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unknown
_chemical_formula_moiety         'C37 H39 Al N2, C6 H6'
_chemical_formula_sum            'C43 H45 Al N2'
_chemical_formula_weight         616.79
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-25 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.7320(10)
_cell_angle_beta                 103.215(2)
_cell_angle_gamma                114.685(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7049(2)
_cell_length_b                   10.1111(2)
_cell_length_c                   10.2297(2)
_cell_measurement_reflns_used    15061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2410
_cell_measurement_theta_min      4.6110
_cell_volume                     861.88(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18147
_diffrn_reflns_point_group_measured_fraction_full 0.712
_diffrn_reflns_point_group_measured_fraction_max 0.696
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.034
_diffrn_reflns_theta_min         4.574
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+0.1495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.413
_reflns_Friedel_fraction_full    0.426
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                5001
_reflns_number_total             5069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00244j2.cif
_cod_data_source_block           compound_16
_cod_depositor_comments
'Adding full bibliography for 7715387--7715402.cif.'
_cod_original_cell_volume        861.88(3)
_cod_database_code               7715394
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_xyz
'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_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
Al01 Al 0.61467(5) 0.64894(5) 0.74473(5) 0.01807(12) Uani 1 1 d . . . . .
N002 N 0.32621(17) 0.37032(16) 0.53167(15) 0.0175(3) Uani 1 1 d . . . . .
N003 N 0.33749(17) 0.35919(16) 0.74232(15) 0.0175(3) Uani 1 1 d . . . . .
C004 C 0.4085(2) 0.44917(19) 0.66410(17) 0.0176(3) Uani 1 1 d . . . . .
C005 C 0.2056(2) 0.2309(2) 0.52589(19) 0.0197(3) Uani 1 1 d . . . . .
C006 C 0.2122(2) 0.2241(2) 0.65921(19) 0.0199(4) Uani 1 1 d . . . . .
C007 C 0.7299(2) 0.75707(19) 0.49864(18) 0.0203(4) Uani 1 1 d . . . . .
C008 C 0.6350(2) 0.7683(2) 0.37785(19) 0.0223(4) Uani 1 1 d . . . . .
C009 C 0.5515(2) 0.8334(2) 0.5596(2) 0.0225(4) Uani 1 1 d . . . . .
C00A C 1.2709(2) 0.8983(3) 0.9645(2) 0.0337(5) Uani 1 1 d . . . . .
H00A H 1.381775 0.965085 0.992416 0.040 Uiso 1 1 calc R U . . .
C00B C 0.8709(2) 0.6865(2) 0.3631(2) 0.0268(4) Uani 1 1 d . . . . .
H00B H 0.952387 0.659449 0.357330 0.032 Uiso 1 1 calc R U . . .
C00C C 0.9454(2) 0.7036(2) 0.88689(18) 0.0224(4) Uani 1 1 d . . . . .
C00D C 0.8492(2) 0.7167(2) 0.4902(2) 0.0223(4) Uani 1 1 d . . . . .
H00D H 0.914886 0.710082 0.571040 0.027 Uiso 1 1 calc R U . . .
C00E C 1.0462(2) 0.6692(2) 0.8260(2) 0.0234(4) Uani 1 1 d . . . . .
C00F C 0.9509(2) 0.5222(2) 0.72908(19) 0.0228(4) Uani 1 1 d . . . . .
C00G C 0.6803(2) 0.7931(2) 0.62082(19) 0.0200(4) Uani 1 1 d . . . . .
H00G H 0.772005 0.888040 0.682605 0.024 Uiso 1 1 calc R U . . .
C00H C 0.5231(2) 0.8147(2) 0.4157(2) 0.0246(4) Uani 1 1 d . . . . .
C00I C 0.3960(2) 0.4038(2) 0.89576(18) 0.0217(4) Uani 1 1 d . . . . .
H00I H 0.487397 0.506994 0.921836 0.026 Uiso 1 1 calc R U . . .
C00J C 0.7754(3) 0.6950(2) 0.2435(2) 0.0282(4) Uani 1 1 d . . . . .
H00J H 0.791562 0.672657 0.157158 0.034 Uiso 1 1 calc R U . . .
C00K C 1.2090(2) 0.7662(2) 0.8638(2) 0.0296(4) Uani 1 1 d . . . . .
H00K H 1.276108 0.742446 0.821666 0.035 Uiso 1 1 calc R U . . .
C00L C 1.0091(3) 0.8381(2) 0.9868(2) 0.0271(4) Uani 1 1 d . . . . .
H00L H 0.942349 0.863626 1.027979 0.033 Uiso 1 1 calc R U . . .
C00M C 0.6794(2) 0.3228(2) 0.65728(19) 0.0231(4) Uani 1 1 d . . . . .
H00M H 0.573179 0.283222 0.661314 0.028 Uiso 1 1 calc R U . . .
C00N C 0.7778(2) 0.5810(2) 0.82916(18) 0.0202(4) Uani 1 1 d . . . . .
H00N H 0.747162 0.536883 0.906880 0.024 Uiso 1 1 calc R U . . .
C00O C 0.7929(2) 0.4668(2) 0.73442(19) 0.0208(4) Uani 1 1 d . . . . .
C00P C 0.0906(2) 0.1159(2) 0.3960(2) 0.0246(4) Uani 1 1 d . . . . .
H00C H 0.031247 0.020881 0.418809 0.037 Uiso 1 1 calc R U . . .
H00E H 0.149130 0.101028 0.334057 0.037 Uiso 1 1 calc R U . . .
H00F H 0.015989 0.150365 0.350043 0.037 Uiso 1 1 calc R U . . .
C00Q C 1.1719(3) 0.9337(2) 1.0249(2) 0.0322(5) Uani 1 1 d . . . . .
H00Q H 1.216229 1.024729 1.093256 0.039 Uiso 1 1 calc R U . . .
C00R C 0.6562(2) 0.7361(2) 0.2494(2) 0.0270(4) Uani 1 1 d . . . . .
H00R H 0.590810 0.742131 0.168004 0.032 Uiso 1 1 calc R U . . .
C00S C 0.1033(2) 0.1017(2) 0.7102(2) 0.0276(4) Uani 1 1 d . . . . .
H00H H 0.029075 0.016342 0.631949 0.041 Uiso 1 1 calc R U . . .
H00O H 0.043212 0.138583 0.755693 0.041 Uiso 1 1 calc R U . . .
H00P H 0.166248 0.070036 0.776476 0.041 Uiso 1 1 calc R U . . .
C00T C 0.3659(2) 0.4342(2) 0.41413(18) 0.0207(4) Uani 1 1 d . . . . .
H00T H 0.451189 0.539903 0.455253 0.025 Uiso 1 1 calc R U . . .
C00U C -0.2684(3) 0.0673(3) 0.0652(3) 0.0396(5) Uani 1 1 d . . . . .
H00U H -0.314212 -0.038797 0.049556 0.047 Uiso 1 1 calc R U . . .
C00V C 0.2716(2) 0.4157(3) 0.9574(2) 0.0292(4) Uani 1 1 d . . . . .
H00S H 0.321923 0.466464 1.055886 0.044 Uiso 1 1 calc R U . . .
H00V H 0.186779 0.315015 0.946952 0.044 Uiso 1 1 calc R U . . .
H00W H 0.226246 0.473407 0.909193 0.044 Uiso 1 1 calc R U . . .
C00W C 0.8778(3) 0.2955(3) 0.5668(2) 0.0307(4) Uani 1 1 d . . . . .
H00X H 0.904728 0.236778 0.507912 0.037 Uiso 1 1 calc R U . . .
C00X C 0.7232(3) 0.2379(2) 0.5744(2) 0.0279(4) Uani 1 1 d . . . . .
H00Y H 0.646682 0.139421 0.522515 0.033 Uiso 1 1 calc R U . . .
C00Y C -0.2055(3) 0.3054(3) 0.2032(2) 0.0320(5) Uani 1 1 d . . . . .
H00Z H -0.208181 0.362734 0.282154 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.9938(3) 0.4377(3) 0.6439(2) 0.0286(4) Uani 1 1 d . . . . .
H010 H 1.099469 0.476337 0.638760 0.034 Uiso 1 1 calc R U . . .
C010 C 0.4030(3) 0.8391(2) 0.3338(2) 0.0318(4) Uani 1 1 d . . . . .
H01A H 0.384207 0.825763 0.236770 0.038 Uiso 1 1 calc R U . . .
C011 C -0.2726(3) 0.1516(3) 0.1801(2) 0.0325(5) Uani 1 1 d . . . . .
H011 H -0.321912 0.103074 0.242973 0.039 Uiso 1 1 calc R U . . .
C012 C 0.4371(3) 0.3549(2) 0.3369(2) 0.0303(4) Uani 1 1 d . . . . .
H01B H 0.482706 0.413209 0.273943 0.045 Uiso 1 1 calc R U . . .
H01C H 0.353514 0.254948 0.283668 0.045 Uiso 1 1 calc R U . . .
H01D H 0.520843 0.345413 0.403391 0.045 Uiso 1 1 calc R U . . .
C013 C 0.4623(2) 0.3045(2) 0.9552(2) 0.0276(4) Uani 1 1 d . . . . .
H01E H 0.521807 0.350099 1.053439 0.041 Uiso 1 1 calc R U . . .
H01F H 0.533528 0.293442 0.905507 0.041 Uiso 1 1 calc R U . . .
H01G H 0.374353 0.205621 0.944961 0.041 Uiso 1 1 calc R U . . .
C014 C 0.4603(3) 0.8802(2) 0.6225(2) 0.0310(4) Uani 1 1 d . . . . .
H014 H 0.479205 0.895400 0.719657 0.037 Uiso 1 1 calc R U . . .
C015 C -0.1300(3) 0.2929(3) -0.0040(2) 0.0375(5) Uani 1 1 d . . . . .
H015 H -0.081457 0.341416 -0.067278 0.045 Uiso 1 1 calc R U . . .
C016 C -0.1973(3) 0.1381(3) -0.0263(3) 0.0402(5) Uani 1 1 d . . . . .
H016 H -0.194460 0.080511 -0.105083 0.048 Uiso 1 1 calc R U . . .
C017 C -0.1340(3) 0.3766(3) 0.1115(2) 0.0346(5) Uani 1 1 d . . . . .
H017 H -0.087651 0.482692 0.127617 0.042 Uiso 1 1 calc R U . . .
C018 C 0.3121(3) 0.8830(3) 0.3975(3) 0.0389(5) Uani 1 1 d . . . . .
H018 H 0.229250 0.898760 0.343471 0.047 Uiso 1 1 calc R U . . .
C019 C 0.3411(3) 0.9041(3) 0.5399(3) 0.0383(5) Uani 1 1 d . . . . .
H019 H 0.278393 0.935437 0.581779 0.046 Uiso 1 1 calc R U . . .
C01A C 0.2255(3) 0.4434(3) 0.3220(2) 0.0310(4) Uani 1 1 d . . . . .
H01H H 0.261244 0.506159 0.258518 0.047 Uiso 1 1 calc R U . . .
H01I H 0.179738 0.487436 0.379174 0.047 Uiso 1 1 calc R U . . .
H01J H 0.144484 0.342456 0.268585 0.047 Uiso 1 1 calc R U . . .
H1 H 0.588(4) 0.736(3) 0.858(3) 0.042(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
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
C00N Al01 C00G 115.43(8) . . ?
C00N Al01 C004 102.37(7) . . ?
C00G Al01 C004 118.99(8) . . ?
C00N Al01 H1 109.7(12) . . ?
C00G Al01 H1 104.0(12) . . ?
C004 Al01 H1 106.0(11) . . ?
C004 N002 C005 111.09(15) . . ?
C004 N002 C00T 121.23(15) . . ?
C005 N002 C00T 127.67(15) . . ?
C004 N003 C006 110.82(14) . . ?
C004 N003 C00I 122.03(14) . . ?
C006 N003 C00I 127.11(15) . . ?
N002 C004 N003 105.09(14) . . ?
N002 C004 Al01 130.74(12) . . ?
N003 C004 Al01 123.74(12) . . ?
C006 C005 N002 106.44(15) . . ?
C006 C005 C00P 128.28(17) . . ?
N002 C005 C00P 125.26(17) . . ?
C005 C006 N003 106.55(15) . . ?
C005 C006 C00S 128.10(17) . . ?
N003 C006 C00S 125.27(16) . . ?
C00D C007 C008 119.45(17) . . ?
C00D C007 C00G 130.19(18) . . ?
C008 C007 C00G 110.37(17) . . ?
C00R C008 C007 120.98(19) . . ?
C00R C008 C00H 130.73(19) . . ?
C007 C008 C00H 108.28(16) . . ?
C014 C009 C00H 119.42(19) . . ?
C014 C009 C00G 130.25(18) . . ?
C00H C009 C00G 110.31(16) . . ?
C00K C00A C00Q 120.57(19) . . ?
C00K C00A H00A 119.7 . . ?
C00Q C00A H00A 119.7 . . ?
C00D C00B C00J 121.16(19) . . ?
C00D C00B H00B 119.4 . . ?
C00J C00B H00B 119.4 . . ?
C00L C00C C00E 119.54(18) . . ?
C00L C00C C00N 129.93(18) . . ?
C00E C00C C00N 110.53(16) . . ?
C00B C00D C007 119.38(19) . . ?
C00B C00D H00D 120.3 . . ?
C007 C00D H00D 120.3 . . ?
C00K C00E C00C 121.27(19) . . ?
C00K C00E C00F 130.45(19) . . ?
C00C C00E C00F 108.25(16) . . ?
C00Z C00F C00O 121.08(18) . . ?
C00Z C00F C00E 130.93(18) . . ?
C00O C00F C00E 107.98(16) . . ?
C007 C00G C009 102.73(15) . . ?
C007 C00G Al01 122.60(13) . . ?
C009 C00G Al01 111.87(12) . . ?
C007 C00G H00G 106.2 . . ?
C009 C00G H00G 106.2 . . ?
Al01 C00G H00G 106.2 . . ?
C010 C00H C009 121.22(19) . . ?
C010 C00H C008 130.56(19) . . ?
C009 C00H C008 108.22(17) . . ?
N003 C00I C013 111.54(15) . . ?
N003 C00I C00V 112.20(15) . . ?
C013 C00I C00V 113.27(16) . . ?
N003 C00I H00I 106.4 . . ?
C013 C00I H00I 106.4 . . ?
C00V C00I H00I 106.4 . . ?
C00B C00J C00R 120.52(18) . . ?
C00B C00J H00J 119.7 . . ?
C00R C00J H00J 119.7 . . ?
C00A C00K C00E 118.6(2) . . ?
C00A C00K H00K 120.7 . . ?
C00E C00K H00K 120.7 . . ?
C00Q C00L C00C 118.8(2) . . ?
C00Q C00L H00L 120.6 . . ?
C00C C00L H00L 120.6 . . ?
C00X C00M C00O 119.35(18) . . ?
C00X C00M H00M 120.3 . . ?
C00O C00M H00M 120.3 . . ?
C00C C00N C00O 102.76(15) . . ?
C00C C00N Al01 114.64(13) . . ?
C00O C00N Al01 116.41(13) . . ?
C00C C00N H00N 107.5 . . ?
C00O C00N H00N 107.5 . . ?
Al01 C00N H00N 107.5 . . ?
C00M C00O C00F 119.36(17) . . ?
C00M C00O C00N 130.33(17) . . ?
C00F C00O C00N 110.31(16) . . ?
C005 C00P H00C 109.5 . . ?
C005 C00P H00E 109.5 . . ?
H00C C00P H00E 109.5 . . ?
C005 C00P H00F 109.5 . . ?
H00C C00P H00F 109.5 . . ?
H00E C00P H00F 109.5 . . ?
C00L C00Q C00A 121.2(2) . . ?
C00L C00Q H00Q 119.4 . . ?
C00A C00Q H00Q 119.4 . . ?
C00J C00R C008 118.50(19) . . ?
C00J C00R H00R 120.8 . . ?
C008 C00R H00R 120.8 . . ?
C006 C00S H00H 109.5 . . ?
C006 C00S H00O 109.5 . . ?
H00H C00S H00O 109.5 . . ?
C006 C00S H00P 109.5 . . ?
H00H C00S H00P 109.5 . . ?
H00O C00S H00P 109.5 . . ?
N002 C00T C01A 111.24(15) . . ?
N002 C00T C012 112.08(16) . . ?
C01A C00T C012 113.88(17) . . ?
N002 C00T H00T 106.4 . . ?
C01A C00T H00T 106.4 . . ?
C012 C00T H00T 106.4 . . ?
C016 C00U C011 119.7(2) . . ?
C016 C00U H00U 120.1 . . ?
C011 C00U H00U 120.1 . . ?
C00I C00V H00S 109.5 . . ?
C00I C00V H00V 109.5 . . ?
H00S C00V H00V 109.5 . . ?
C00I C00V H00W 109.5 . . ?
H00S C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00X C00W C00Z 121.19(18) . . ?
C00X C00W H00X 119.4 . . ?
C00Z C00W H00X 119.4 . . ?
C00W C00X C00M 120.66(19) . . ?
C00W C00X H00Y 119.7 . . ?
C00M C00X H00Y 119.7 . . ?
C011 C00Y C017 120.1(2) . . ?
C011 C00Y H00Z 119.9 . . ?
C017 C00Y H00Z 119.9 . . ?
C00W C00Z C00F 118.30(18) . . ?
C00W C00Z H010 120.8 . . ?
C00F C00Z H010 120.8 . . ?
C018 C010 C00H 118.5(2) . . ?
C018 C010 H01A 120.7 . . ?
C00H C010 H01A 120.7 . . ?
C00Y C011 C00U 120.2(2) . . ?
C00Y C011 H011 119.9 . . ?
C00U C011 H011 119.9 . . ?
C00T C012 H01B 109.5 . . ?
C00T C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00T C012 H01D 109.5 . . ?
H01B C012 H01D 109.5 . . ?
H01C C012 H01D 109.5 . . ?
C00I C013 H01E 109.5 . . ?
C00I C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00I C013 H01G 109.5 . . ?
H01E C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C019 C014 C009 118.8(2) . . ?
C019 C014 H014 120.6 . . ?
C009 C014 H014 120.6 . . ?
C016 C015 C017 119.6(2) . . ?
C016 C015 H015 120.2 . . ?
C017 C015 H015 120.2 . . ?
C00U C016 C015 120.4(2) . . ?
C00U C016 H016 119.8 . . ?
C015 C016 H016 119.8 . . ?
C00Y C017 C015 120.0(2) . . ?
C00Y C017 H017 120.0 . . ?
C015 C017 H017 120.0 . . ?
C010 C018 C019 120.6(2) . . ?
C010 C018 H018 119.7 . . ?
C019 C018 H018 119.7 . . ?
C018 C019 C014 121.4(2) . . ?
C018 C019 H019 119.3 . . ?
C014 C019 H019 119.3 . . ?
C00T C01A H01H 109.5 . . ?
C00T C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C00T C01A H01J 109.5 . . ?
H01H C01A H01J 109.5 . . ?
H01I C01A H01J 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
Al01 C00N 2.036(2) . ?
Al01 C00G 2.0404(19) . ?
Al01 C004 2.0596(18) . ?
Al01 H1 1.51(3) . ?
N002 C004 1.352(2) . ?
N002 C005 1.390(2) . ?
N002 C00T 1.483(2) . ?
N003 C004 1.357(2) . ?
N003 C006 1.391(2) . ?
N003 C00I 1.484(2) . ?
C005 C006 1.362(3) . ?
C005 C00P 1.497(3) . ?
C006 C00S 1.494(3) . ?
C007 C00D 1.395(3) . ?
C007 C008 1.410(3) . ?
C007 C00G 1.497(2) . ?
C008 C00R 1.398(3) . ?
C008 C00H 1.458(3) . ?
C009 C014 1.400(3) . ?
C009 C00H 1.409(3) . ?
C009 C00G 1.500(3) . ?
C00A C00K 1.389(3) . ?
C00A C00Q 1.393(3) . ?
C00A H00A 0.9500 . ?
C00B C00D 1.384(3) . ?
C00B C00J 1.391(3) . ?
C00B H00B 0.9500 . ?
C00C C00L 1.400(3) . ?
C00C C00E 1.406(3) . ?
C00C C00N 1.496(2) . ?
C00D H00D 0.9500 . ?
C00E C00K 1.394(3) . ?
C00E C00F 1.461(3) . ?
C00F C00Z 1.396(3) . ?
C00F C00O 1.413(3) . ?
C00G H00G 1.0000 . ?
C00H C010 1.401(3) . ?
C00I C013 1.515(3) . ?
C00I C00V 1.523(3) . ?
C00I H00I 1.0000 . ?
C00J C00R 1.394(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.392(3) . ?
C00L H00L 0.9500 . ?
C00M C00X 1.392(3) . ?
C00M C00O 1.396(3) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.496(3) . ?
C00N H00N 1.0000 . ?
C00P H00C 0.9800 . ?
C00P H00E 0.9800 . ?
C00P H00F 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00H 0.9800 . ?
C00S H00O 0.9800 . ?
C00S H00P 0.9800 . ?
C00T C01A 1.515(3) . ?
C00T C012 1.519(3) . ?
C00T H00T 1.0000 . ?
C00U C016 1.380(4) . ?
C00U C011 1.388(3) . ?
C00U H00U 0.9500 . ?
C00V H00S 0.9800 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00W C00X 1.389(3) . ?
C00W C00Z 1.390(3) . ?
C00W H00X 0.9500 . ?
C00X H00Y 0.9500 . ?
C00Y C011 1.376(3) . ?
C00Y C017 1.385(3) . ?
C00Y H00Z 0.9500 . ?
C00Z H010 0.9500 . ?
C010 C018 1.386(3) . ?
C010 H01A 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C014 C019 1.394(4) . ?
C014 H014 0.9500 . ?
C015 C016 1.387(4) . ?
C015 C017 1.388(4) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C019 1.392(4) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01A H01J 0.9800 . ?
