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#$Date: 2024-04-05 02:25:05 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715399.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_7715399
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_formula_moiety         'C31 H44 Al2 N4'
_chemical_formula_sum            'C31 H44 Al2 N4'
_chemical_formula_weight         526.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 114.130(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1995(5)
_cell_length_b                   10.24520(10)
_cell_length_c                   17.0700(3)
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0900
_cell_measurement_theta_min      4.9860
_cell_volume                     3064.32(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16241
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         5.001
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) 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    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0548
_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)+(0.1140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4044
_reflns_number_total             5253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00244j2.cif
_cod_data_source_block           compound_20
_cod_depositor_comments
'Adding full bibliography for 7715387--7715402.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715399
_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   0.868
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_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_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 0.28058(4) 0.34261(6) 0.42753(4) 0.0274(2) Uani 1 1 d . . . . .
Al02 Al 0.22541(4) 0.59279(6) 0.30428(4) 0.0266(2) Uani 1 1 d . . . . .
N003 N 0.21711(12) 0.89466(17) 0.29355(14) 0.0294(5) Uani 1 1 d . . . . .
N004 N 0.37833(12) 0.26632(19) 0.61550(13) 0.0320(5) Uani 1 1 d . . . . .
N005 N 0.26236(12) 0.21007(19) 0.58189(13) 0.0328(5) Uani 1 1 d . . . . .
N006 N 0.10658(12) 0.81303(18) 0.26565(13) 0.0286(5) Uani 1 1 d . . . . .
C007 C 0.32486(15) 0.6145(2) 0.48427(14) 0.0278(6) Uani 1 1 d . . . . .
C008 C 0.25934(14) 0.5345(2) 0.42693(14) 0.0261(5) Uani 1 1 d . . . . .
C009 C 0.20022(15) 0.5627(2) 0.45845(15) 0.0281(5) Uani 1 1 d . . . . .
C00A C 0.30773(14) 0.2702(2) 0.54994(16) 0.0301(6) Uani 1 1 d . . . . .
C00B C 0.12589(15) 0.5139(2) 0.43077(16) 0.0319(6) Uani 1 1 d . . . . .
H00B H 0.107453 0.452563 0.385080 0.038 Uiso 1 1 calc R U . . .
C00C C 0.18108(14) 0.7793(2) 0.29071(15) 0.0278(5) Uani 1 1 d . . . . .
C00D C 0.22705(16) 0.6525(2) 0.52834(16) 0.0317(6) Uani 1 1 d . . . . .
C00E C 0.30496(16) 0.6847(2) 0.54413(15) 0.0326(6) Uani 1 1 d . . . . .
C00F C 0.39816(15) 0.6282(2) 0.48641(16) 0.0331(6) Uani 1 1 d . . . . .
H00F H 0.412520 0.580015 0.447787 0.040 Uiso 1 1 calc R U . . .
C00G C 0.04332(15) 0.7221(2) 0.25480(17) 0.0317(6) Uani 1 1 d . . . . .
H00G H 0.066414 0.638051 0.283382 0.038 Uiso 1 1 calc R U . . .
C00H C 0.44902(15) 0.3176(2) 0.61291(16) 0.0345(6) Uani 1 1 d . . . . .
H00H H 0.437270 0.345176 0.552633 0.041 Uiso 1 1 calc R U . . .
C00I C 0.09662(15) 0.9452(2) 0.25233(17) 0.0340(6) Uani 1 1 d . . . . .
H00I H 0.049757 0.991546 0.233967 0.041 Uiso 1 1 calc R U . . .
C00J C 0.07907(17) 0.5550(3) 0.47007(18) 0.0399(6) Uani 1 1 d . . . . .
H00J H 0.028401 0.522642 0.450569 0.048 Uiso 1 1 calc R U . . .
C00K C 0.30030(15) 0.9110(2) 0.32320(17) 0.0321(6) Uani 1 1 d . . . . .
H00K H 0.323541 0.822860 0.326045 0.039 Uiso 1 1 calc R U . . .
C00L C 0.16566(15) 0.9962(2) 0.27022(17) 0.0341(6) Uani 1 1 d . . . . .
H00L H 0.177045 1.085812 0.267347 0.041 Uiso 1 1 calc R U . . .
C00M C 0.37593(16) 0.2043(3) 0.68643(17) 0.0377(6) Uani 1 1 d . . . . .
H00M H 0.417925 0.189700 0.739830 0.045 Uiso 1 1 calc R U . . .
C00N C -0.00363(16) 0.7765(2) 0.30052(19) 0.0386(6) Uani 1 1 d . . . . .
H00A H -0.032301 0.852960 0.269312 0.058 Uiso 1 1 calc R U . . .
H00C H 0.030420 0.802043 0.359065 0.058 Uiso 1 1 calc R U . . .
H00D H -0.039294 0.709632 0.302671 0.058 Uiso 1 1 calc R U . . .
C00O C 0.17947(16) 0.1864(2) 0.53507(18) 0.0371(6) Uani 1 1 d . . . . .
H00O H 0.161973 0.229691 0.477696 0.044 Uiso 1 1 calc R U . . .
C00P C 0.44978(16) 0.7128(3) 0.54554(17) 0.0396(7) Uani 1 1 d . . . . .
H00P H 0.499396 0.722834 0.546740 0.048 Uiso 1 1 calc R U . . .
C00Q C -0.00234(16) 0.6940(3) 0.16071(17) 0.0391(7) Uani 1 1 d . . . . .
H00E H -0.021014 0.776173 0.129858 0.059 Uiso 1 1 calc R U . . .
H00N H -0.045794 0.637940 0.153947 0.059 Uiso 1 1 calc R U . . .
H00Q H 0.030154 0.649603 0.137266 0.059 Uiso 1 1 calc R U . . .
C00R C 0.35808(18) 0.7696(2) 0.60364(17) 0.0415(7) Uani 1 1 d . . . . .
H00R H 0.345146 0.817023 0.643623 0.050 Uiso 1 1 calc R U . . .
C00S C 0.30366(17) 0.1688(2) 0.66586(18) 0.0392(7) Uani 1 1 d . . . . .
H00S H 0.284294 0.124231 0.701523 0.047 Uiso 1 1 calc R U . . .
C00T C 0.10603(18) 0.6438(3) 0.53811(19) 0.0437(7) Uani 1 1 d . . . . .
H00T H 0.073342 0.671381 0.564282 0.052 Uiso 1 1 calc R U . . .
C00U C 0.17954(19) 0.6921(3) 0.56786(17) 0.0402(7) Uani 1 1 d . . . . .
H00U H 0.197607 0.751544 0.614651 0.048 Uiso 1 1 calc R U . . .
C00V C 0.33276(16) 0.9688(3) 0.41251(18) 0.0409(7) Uani 1 1 d . . . . .
H00V H 0.388498 0.973125 0.434103 0.061 Uiso 1 1 calc R U . . .
H00W H 0.318572 0.913898 0.450671 0.061 Uiso 1 1 calc R U . . .
H00X H 0.312255 1.056929 0.410648 0.061 Uiso 1 1 calc R U . . .
C00W C 0.42967(18) 0.7826(3) 0.60279(17) 0.0441(8) Uani 1 1 d . . . . .
H00Y H 0.465680 0.840474 0.642228 0.053 Uiso 1 1 calc R U . . .
C00X C 0.47674(18) 0.4365(3) 0.67025(18) 0.0461(8) Uani 1 1 d . . . . .
H00Z H 0.522905 0.470789 0.666446 0.069 Uiso 1 1 calc R U . . .
H010 H 0.488291 0.411914 0.729765 0.069 Uiso 1 1 calc R U . . .
H011 H 0.436922 0.503687 0.651601 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.13621(18) 0.2464(3) 0.5834(2) 0.0480(7) Uani 1 1 d . . . . .
H012 H 0.149924 0.338759 0.594533 0.072 Uiso 1 1 calc R U . . .
H013 H 0.149593 0.200485 0.637990 0.072 Uiso 1 1 calc R U . . .
H014 H 0.081212 0.238600 0.548763 0.072 Uiso 1 1 calc R U . . .
C00Z C 0.31821(17) 0.9942(3) 0.25950(19) 0.0448(7) Uani 1 1 d . . . . .
H015 H 0.293203 0.956453 0.201923 0.067 Uiso 1 1 calc R U . . .
H016 H 0.373518 0.996341 0.276529 0.067 Uiso 1 1 calc R U . . .
H017 H 0.299384 1.083210 0.259182 0.067 Uiso 1 1 calc R U . . .
C010 C 0.50840(17) 0.2101(3) 0.6366(2) 0.0488(8) Uani 1 1 d . . . . .
H01A H 0.487701 0.135415 0.598136 0.073 Uiso 1 1 calc R U . . .
H01B H 0.521743 0.182728 0.696019 0.073 Uiso 1 1 calc R U . . .
H01C H 0.554137 0.242539 0.630945 0.073 Uiso 1 1 calc R U . . .
C011 C 0.16521(19) 0.0405(3) 0.5208(2) 0.0515(8) Uani 1 1 d . . . . .
H01D H 0.110470 0.024785 0.488527 0.077 Uiso 1 1 calc R U . . .
H01E H 0.182804 -0.003955 0.576365 0.077 Uiso 1 1 calc R U . . .
H01F H 0.193146 0.006776 0.488195 0.077 Uiso 1 1 calc R U . . .
H3 H 0.2085(17) 0.268(3) 0.3720(19) 0.048(9) Uiso 1 1 d . . . . .
H1 H 0.3480(16) 0.321(3) 0.4069(18) 0.041(8) Uiso 1 1 d . . . . .
H4 H 0.1570(15) 0.514(2) 0.2456(17) 0.034(7) Uiso 1 1 d . . . . .
H2 H 0.2890(16) 0.604(2) 0.2757(18) 0.037(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
C008 Al01 C00A 108.81(10) . . ?
C008 Al01 H3 110.9(10) . . ?
C00A Al01 H3 103.8(11) . . ?
C008 Al01 H1 109.8(10) . . ?
C00A Al01 H1 107.5(11) . . ?
H3 Al01 H1 115.7(16) . . ?
C008 Al02 C00C 109.55(10) . . ?
C008 Al02 H4 110.6(10) . . ?
C00C Al02 H4 102.4(10) . . ?
C008 Al02 H2 113.7(11) . . ?
C00C Al02 H2 104.5(9) . . ?
H4 Al02 H2 115.2(15) . . ?
C00C N003 C00L 110.6(2) . . ?
C00C N003 C00K 125.08(19) . . ?
C00L N003 C00K 124.2(2) . . ?
C00A N004 C00M 110.8(2) . . ?
C00A N004 C00H 125.8(2) . . ?
C00M N004 C00H 123.4(2) . . ?
C00A N005 C00S 111.4(2) . . ?
C00A N005 C00O 125.8(2) . . ?
C00S N005 C00O 122.7(2) . . ?
C00C N006 C00I 111.1(2) . . ?
C00C N006 C00G 125.67(19) . . ?
C00I N006 C00G 123.2(2) . . ?
C00F C007 C00E 119.5(2) . . ?
C00F C007 C008 130.1(2) . . ?
C00E C007 C008 110.4(2) . . ?
C009 C008 C007 102.9(2) . . ?
C009 C008 Al01 112.10(16) . . ?
C007 C008 Al01 114.96(16) . . ?
C009 C008 Al02 110.64(16) . . ?
C007 C008 Al02 110.39(16) . . ?
Al01 C008 Al02 105.95(11) . . ?
C00B C009 C00D 118.9(2) . . ?
C00B C009 C008 129.8(2) . . ?
C00D C009 C008 111.4(2) . . ?
N005 C00A N004 104.2(2) . . ?
N005 C00A Al01 129.21(18) . . ?
N004 C00A Al01 126.52(19) . . ?
C00J C00B C009 120.0(3) . . ?
C00J C00B H00B 120.0 . . ?
C009 C00B H00B 120.0 . . ?
N006 C00C N003 104.14(19) . . ?
N006 C00C Al02 127.07(17) . . ?
N003 C00C Al02 128.28(19) . . ?
C00U C00D C009 120.5(3) . . ?
C00U C00D C00E 132.3(2) . . ?
C009 C00D C00E 107.2(2) . . ?
C00R C00E C007 120.1(3) . . ?
C00R C00E C00D 131.7(3) . . ?
C007 C00E C00D 108.2(2) . . ?
C00P C00F C007 119.4(3) . . ?
C00P C00F H00F 120.3 . . ?
C007 C00F H00F 120.3 . . ?
N006 C00G C00Q 110.1(2) . . ?
N006 C00G C00N 109.5(2) . . ?
C00Q C00G C00N 114.1(2) . . ?
N006 C00G H00G 107.7 . . ?
C00Q C00G H00G 107.7 . . ?
C00N C00G H00G 107.7 . . ?
N004 C00H C010 109.6(2) . . ?
N004 C00H C00X 110.6(2) . . ?
C010 C00H C00X 112.6(2) . . ?
N004 C00H H00H 108.0 . . ?
C010 C00H H00H 108.0 . . ?
C00X C00H H00H 108.0 . . ?
C00L C00I N006 106.8(2) . . ?
C00L C00I H00I 126.6 . . ?
N006 C00I H00I 126.6 . . ?
C00B C00J C00T 120.4(3) . . ?
C00B C00J H00J 119.8 . . ?
C00T C00J H00J 119.8 . . ?
N003 C00K C00V 109.4(2) . . ?
N003 C00K C00Z 110.3(2) . . ?
C00V C00K C00Z 112.3(2) . . ?
N003 C00K H00K 108.2 . . ?
C00V C00K H00K 108.2 . . ?
C00Z C00K H00K 108.2 . . ?
C00I C00L N003 107.3(2) . . ?
C00I C00L H00L 126.3 . . ?
N003 C00L H00L 126.3 . . ?
C00S C00M N004 107.3(2) . . ?
C00S C00M H00M 126.3 . . ?
N004 C00M H00M 126.3 . . ?
C00G C00N H00A 109.5 . . ?
C00G C00N H00C 109.5 . . ?
H00A C00N H00C 109.5 . . ?
C00G C00N H00D 109.5 . . ?
H00A C00N H00D 109.5 . . ?
H00C C00N H00D 109.5 . . ?
N005 C00O C00Y 110.3(2) . . ?
N005 C00O C011 109.3(2) . . ?
C00Y C00O C011 112.5(3) . . ?
N005 C00O H00O 108.2 . . ?
C00Y C00O H00O 108.2 . . ?
C011 C00O H00O 108.2 . . ?
C00W C00P C00F 120.8(3) . . ?
C00W C00P H00P 119.6 . . ?
C00F C00P H00P 119.6 . . ?
C00G C00Q H00E 109.5 . . ?
C00G C00Q H00N 109.5 . . ?
H00E C00Q H00N 109.5 . . ?
C00G C00Q H00Q 109.5 . . ?
H00E C00Q H00Q 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
C00W C00R C00E 118.7(3) . . ?
C00W C00R H00R 120.6 . . ?
C00E C00R H00R 120.6 . . ?
C00M C00S N005 106.4(2) . . ?
C00M C00S H00S 126.8 . . ?
N005 C00S H00S 126.8 . . ?
C00U C00T C00J 121.0(3) . . ?
C00U C00T H00T 119.5 . . ?
C00J C00T H00T 119.5 . . ?
C00T C00U C00D 119.3(3) . . ?
C00T C00U H00U 120.4 . . ?
C00D C00U H00U 120.4 . . ?
C00K C00V H00V 109.5 . . ?
C00K C00V H00W 109.5 . . ?
H00V C00V H00W 109.5 . . ?
C00K C00V H00X 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00R C00W C00P 121.3(2) . . ?
C00R C00W H00Y 119.3 . . ?
C00P C00W H00Y 119.3 . . ?
C00H C00X H00Z 109.5 . . ?
C00H C00X H010 109.5 . . ?
H00Z C00X H010 109.5 . . ?
C00H C00X H011 109.5 . . ?
H00Z C00X H011 109.5 . . ?
H010 C00X H011 109.5 . . ?
C00O C00Y H012 109.5 . . ?
C00O C00Y H013 109.5 . . ?
H012 C00Y H013 109.5 . . ?
C00O C00Y H014 109.5 . . ?
H012 C00Y H014 109.5 . . ?
H013 C00Y H014 109.5 . . ?
C00K C00Z H015 109.5 . . ?
C00K C00Z H016 109.5 . . ?
H015 C00Z H016 109.5 . . ?
C00K C00Z H017 109.5 . . ?
H015 C00Z H017 109.5 . . ?
H016 C00Z H017 109.5 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00O C011 H01D 109.5 . . ?
C00O C011 H01E 109.5 . . ?
H01D C011 H01E 109.5 . . ?
C00O C011 H01F 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 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 C008 2.007(2) . ?
Al01 C00A 2.073(3) . ?
Al01 H3 1.52(3) . ?
Al01 H1 1.49(3) . ?
Al02 C008 2.012(2) . ?
Al02 C00C 2.066(2) . ?
Al02 H4 1.52(3) . ?
Al02 H2 1.49(3) . ?
N003 C00C 1.361(3) . ?
N003 C00L 1.376(3) . ?
N003 C00K 1.475(3) . ?
N004 C00A 1.360(3) . ?
N004 C00M 1.385(3) . ?
N004 C00H 1.473(3) . ?
N005 C00A 1.351(3) . ?
N005 C00S 1.390(3) . ?
N005 C00O 1.480(3) . ?
N006 C00C 1.360(3) . ?
N006 C00I 1.374(3) . ?
N006 C00G 1.481(3) . ?
C007 C00F 1.400(4) . ?
C007 C00E 1.424(4) . ?
C007 C008 1.486(3) . ?
C008 C009 1.470(4) . ?
C009 C00B 1.399(4) . ?
C009 C00D 1.426(3) . ?
C00B C00J 1.389(4) . ?
C00B H00B 0.9500 . ?
C00D C00U 1.398(4) . ?
C00D C00E 1.445(4) . ?
C00E C00R 1.407(4) . ?
C00F C00P 1.391(3) . ?
C00F H00F 0.9500 . ?
C00G C00Q 1.510(4) . ?
C00G C00N 1.519(4) . ?
C00G H00G 1.0000 . ?
C00H C010 1.516(4) . ?
C00H C00X 1.517(4) . ?
C00H H00H 1.0000 . ?
C00I C00L 1.339(4) . ?
C00I H00I 0.9500 . ?
C00J C00T 1.397(4) . ?
C00J H00J 0.9500 . ?
C00K C00V 1.512(4) . ?
C00K C00Z 1.527(4) . ?
C00K H00K 1.0000 . ?
C00L H00L 0.9500 . ?
C00M C00S 1.335(4) . ?
C00M H00M 0.9500 . ?
C00N H00A 0.9800 . ?
C00N H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00O C00Y 1.519(4) . ?
C00O C011 1.521(4) . ?
C00O H00O 1.0000 . ?
C00P C00W 1.387(4) . ?
C00P H00P 0.9500 . ?
C00Q H00E 0.9800 . ?
C00Q H00N 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R C00W 1.387(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00U 1.381(4) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9500 . ?
C00X H00Z 0.9800 . ?
C00X H010 0.9800 . ?
C00X H011 0.9800 . ?
C00Y H012 0.9800 . ?
C00Y H013 0.9800 . ?
C00Y H014 0.9800 . ?
C00Z H015 0.9800 . ?
C00Z H016 0.9800 . ?
C00Z H017 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
