#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:13:51 +0100 (vie 06 de nov de 2020) $
#$Revision: 258836 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705558.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_7705558
loop_
_publ_author_name
'Rösch, Andreas'
'Herzog, Christoph M.'
'Schreiner, Simon H. F.'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Ditopic bis(N,N',N'-substituted 1,2-ethanediamine)
 ligands: synthesis and coordination chemistry.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13818
_journal_page_last               13828
_journal_paper_doi               10.1039/d0dt03124k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H50 Al2 N4'
_chemical_formula_sum            'C29 H50 Al2 N4'
_chemical_formula_weight         508.69
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-31 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9265(7)
_cell_length_b                   7.4319(2)
_cell_length_c                   13.1546(3)
_cell_measurement_reflns_used    11163
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.103
_cell_measurement_theta_min      2.795
_cell_volume                     3090.76(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11163
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.103
_diffrn_reflns_theta_min         2.795
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0740P)²+0.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4823
_reflns_number_total             5946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03124k2.cif
_cod_data_source_block           FO7254_2dAlMe2
_cod_depositor_comments
'Adding full bibliography for 7705549--7705563.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705558
_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   0.819
_shelx_estimated_absorpt_t_max   0.969
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
Al1 Al 0.83136(2) 0.85568(7) 0.71754(4) 0.02680(13) Uani 1 1 d . . . . .
Al2 Al 0.66748(2) 0.37908(8) 0.79014(4) 0.03669(15) Uani 1 1 d . . . . .
N1 N 0.88864(4) 0.85204(18) 0.71437(10) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.83276(4) 0.5821(2) 0.70587(10) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.67558(5) 0.5050(2) 0.65660(12) 0.0359(3) Uani 1 1 d . . . . .
N4 N 0.61098(4) 0.3707(2) 0.74106(12) 0.0366(3) Uani 1 1 d . . . . .
C1 C 0.91849(4) 0.9943(2) 0.73391(12) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.92778(5) 1.1039(2) 0.65303(13) 0.0293(3) Uani 1 1 d . . . . .
C3 C 0.95713(5) 1.2430(2) 0.67325(14) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.963568 1.316347 0.618353 0.039 Uiso 1 1 calc R U . . .
C4 C 0.97703(5) 1.2759(2) 0.77181(14) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.996497 1.372652 0.784777 0.040 Uiso 1 1 calc R U . . .
C5 C 0.96827(5) 1.1665(3) 0.85125(13) 0.0328(4) Uani 1 1 d . . . . .
H5 H 0.981987 1.188462 0.918935 0.039 Uiso 1 1 calc R U . . .
C6 C 0.93953(5) 1.0238(2) 0.83357(12) 0.0293(3) Uani 1 1 d . . . . .
C7 C 0.90678(6) 1.0727(3) 0.54491(14) 0.0402(4) Uani 1 1 d . . . . .
H7A H 0.922030 1.139038 0.497133 0.060 Uiso 1 1 calc R U . . .
H7B H 0.877437 1.114803 0.537959 0.060 Uiso 1 1 calc R U . . .
H7C H 0.907202 0.943867 0.529151 0.060 Uiso 1 1 calc R U . . .
C8 C 0.93198(6) 0.9030(3) 0.92070(14) 0.0415(4) Uani 1 1 d . . . . .
H8A H 0.943547 0.959248 0.986003 0.062 Uiso 1 1 calc R U . . .
H8B H 0.945954 0.787077 0.913981 0.062 Uiso 1 1 calc R U . . .
H8C H 0.901519 0.883938 0.918983 0.062 Uiso 1 1 calc R U . . .
C9 C 0.90624(5) 0.6770(2) 0.69495(14) 0.0341(4) Uani 1 1 d . . . . .
H9A H 0.920451 0.624175 0.759805 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.927278 0.688996 0.646742 0.041 Uiso 1 1 calc R U . . .
C10 C 0.86974(5) 0.5571(3) 0.64861(15) 0.0355(4) Uani 1 1 d . . . . .
H10A H 0.861445 0.588373 0.575421 0.043 Uiso 1 1 calc R U . . .
H10B H 0.878792 0.429578 0.652553 0.043 Uiso 1 1 calc R U . . .
C11 C 0.84220(7) 0.4955(3) 0.80787(16) 0.0458(5) Uani 1 1 d . . . . .
H11A H 0.847589 0.367056 0.799079 0.069 Uiso 1 1 calc R U . . .
H11B H 0.818014 0.510459 0.845500 0.069 Uiso 1 1 calc R U . . .
H11C H 0.867262 0.551852 0.846534 0.069 Uiso 1 1 calc R U . . .
C12 C 0.79479(5) 0.4970(3) 0.64550(14) 0.0362(4) Uani 1 1 d . . . . .
H12A H 0.799441 0.365592 0.641944 0.043 Uiso 1 1 calc R U . . .
H12B H 0.791285 0.544624 0.574530 0.043 Uiso 1 1 calc R U . . .
C13 C 0.75453(6) 0.5316(3) 0.69174(15) 0.0429(4) Uani 1 1 d . . . . .
H13A H 0.752452 0.661033 0.708010 0.051 Uiso 1 1 calc R U . . .
H13B H 0.755239 0.462565 0.756334 0.051 Uiso 1 1 calc R U . . .
C14 C 0.71605(6) 0.4748(3) 0.61594(15) 0.0419(4) Uani 1 1 d . . . . .
H14A H 0.715767 0.543676 0.551423 0.050 Uiso 1 1 calc R U . . .
H14B H 0.718573 0.345601 0.599570 0.050 Uiso 1 1 calc R U . . .
C15 C 0.66801(7) 0.7018(3) 0.6672(2) 0.0536(5) Uani 1 1 d . . . . .
H15A H 0.668094 0.760603 0.600509 0.080 Uiso 1 1 calc R U . . .
H15B H 0.690418 0.753364 0.717173 0.080 Uiso 1 1 calc R U . . .
H15C H 0.640546 0.720623 0.690719 0.080 Uiso 1 1 calc R U . . .
C16 C 0.63976(6) 0.4271(3) 0.58418(15) 0.0463(5) Uani 1 1 d . . . . .
H16A H 0.646683 0.302302 0.566058 0.056 Uiso 1 1 calc R U . . .
H16B H 0.635222 0.499092 0.520287 0.056 Uiso 1 1 calc R U . . .
C17 C 0.59976(6) 0.4278(3) 0.63501(15) 0.0431(5) Uani 1 1 d . . . . .
H17A H 0.587428 0.550237 0.632531 0.052 Uiso 1 1 calc R U . . .
H17B H 0.578563 0.344657 0.598505 0.052 Uiso 1 1 calc R U . . .
C18 C 0.57773(5) 0.2987(3) 0.78951(15) 0.0374(4) Uani 1 1 d . . . . .
C19 C 0.56047(6) 0.3972(3) 0.86449(16) 0.0446(5) Uani 1 1 d . . . . .
C20 C 0.52856(7) 0.3198(4) 0.91262(18) 0.0544(6) Uani 1 1 d . . . . .
H20 H 0.517204 0.385712 0.964295 0.065 Uiso 1 1 calc R U . . .
C21 C 0.51319(6) 0.1509(4) 0.88720(19) 0.0581(6) Uani 1 1 d . . . . .
H21 H 0.491324 0.101176 0.920612 0.070 Uiso 1 1 calc R U . . .
C22 C 0.52953(6) 0.0549(4) 0.8137(2) 0.0573(6) Uani 1 1 d . . . . .
H22 H 0.518675 -0.061547 0.795696 0.069 Uiso 1 1 calc R U . . .
C23 C 0.56201(6) 0.1249(3) 0.76407(18) 0.0468(5) Uani 1 1 d . . . . .
C24 C 0.57482(9) 0.5862(4) 0.8915(2) 0.0623(6) Uani 1 1 d . . . . .
H24A H 0.552509 0.650367 0.920802 0.093 Uiso 1 1 calc R U . . .
H24B H 0.580772 0.648572 0.829445 0.093 Uiso 1 1 calc R U . . .
H24C H 0.600522 0.582672 0.941774 0.093 Uiso 1 1 calc R U . . .
C25 C 0.58057(7) 0.0132(4) 0.6865(2) 0.0642(7) Uani 1 1 d . . . . .
H25A H 0.570418 -0.110965 0.689158 0.096 Uiso 1 1 calc R U . . .
H25B H 0.611498 0.014843 0.702066 0.096 Uiso 1 1 calc R U . . .
H25C H 0.571934 0.062576 0.617741 0.096 Uiso 1 1 calc R U . . .
C26 C 0.81239(6) 0.9249(3) 0.84870(15) 0.0448(5) Uani 1 1 d . . . . .
H26A H 0.781554 0.913854 0.842575 0.067 Uiso 1 1 calc R U . . .
H26B H 0.820641 1.049685 0.865119 0.067 Uiso 1 1 calc R U . . .
H26C H 0.825567 0.845462 0.903497 0.067 Uiso 1 1 calc R U . . .
C27 C 0.79495(6) 0.9472(3) 0.59462(15) 0.0404(4) Uani 1 1 d . . . . .
H27A H 0.765323 0.944463 0.606474 0.061 Uiso 1 1 calc R U . . .
H27B H 0.798426 0.871379 0.535423 0.061 Uiso 1 1 calc R U . . .
H27C H 0.803033 1.071168 0.580994 0.061 Uiso 1 1 calc R U . . .
C28 C 0.68709(8) 0.5385(5) 0.90657(19) 0.0705(8) Uani 1 1 d . . . . .
H28A H 0.677482 0.491287 0.968938 0.106 Uiso 1 1 calc R U . . .
H28B H 0.675504 0.659416 0.892407 0.106 Uiso 1 1 calc R U . . .
H28C H 0.718063 0.544061 0.916345 0.106 Uiso 1 1 calc R U . . .
C29 C 0.69811(7) 0.1495(3) 0.7956(3) 0.0684(8) Uani 1 1 d . . . . .
H29A H 0.684657 0.063299 0.837207 0.103 Uiso 1 1 calc R U . . .
H29B H 0.727537 0.168525 0.826305 0.103 Uiso 1 1 calc R U . . .
H29C H 0.697426 0.101937 0.725848 0.103 Uiso 1 1 calc R U . . .
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'
Al Al 0.2130 0.2455 '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'
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
N1 Al1 C26 116.85(7) . . ?
N1 Al1 C27 117.44(7) . . ?
C26 Al1 C27 114.09(9) . . ?
N1 Al1 N2 87.21(6) . . ?
C26 Al1 N2 109.75(9) . . ?
C27 Al1 N2 107.34(8) . . ?
N4 Al2 C29 116.41(9) . . ?
N4 Al2 C28 119.07(10) . . ?
C29 Al2 C28 113.08(13) . . ?
N4 Al2 N3 87.07(7) . . ?
C29 Al2 N3 107.94(11) . . ?
C28 Al2 N3 109.23(11) . . ?
C1 N1 C9 115.54(12) . . ?
C1 N1 Al1 129.02(11) . . ?
C9 N1 Al1 115.34(10) . . ?
C11 N2 C12 110.22(14) . . ?
C11 N2 C10 109.06(14) . . ?
C12 N2 C10 108.56(13) . . ?
C11 N2 Al1 111.63(12) . . ?
C12 N2 Al1 115.93(11) . . ?
C10 N2 Al1 100.86(10) . . ?
C14 N3 C15 110.04(16) . . ?
C14 N3 C16 109.77(15) . . ?
C15 N3 C16 108.59(17) . . ?
C14 N3 Al2 117.58(12) . . ?
C15 N3 Al2 109.16(13) . . ?
C16 N3 Al2 101.11(12) . . ?
C18 N4 C17 116.22(14) . . ?
C18 N4 Al2 128.13(12) . . ?
C17 N4 Al2 115.30(11) . . ?
C2 C1 C6 119.52(15) . . ?
C2 C1 N1 120.07(14) . . ?
C6 C1 N1 120.40(15) . . ?
C3 C2 C1 119.49(15) . . ?
C3 C2 C7 119.57(16) . . ?
C1 C2 C7 120.94(15) . . ?
C4 C3 C2 121.20(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.27(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.11(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.36(16) . . ?
C5 C6 C8 119.80(15) . . ?
C1 C6 C8 120.83(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 107.50(13) . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9AB 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C9 109.79(14) . . ?
N2 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.63(15) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 109.88(16) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 C13 112.59(16) . . ?
N3 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 109.39(16) . . ?
N3 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 C16 108.11(15) . . ?
N4 C17 H17A 110.1 . . ?
C16 C17 H17A 110.1 . . ?
N4 C17 H17B 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C23 118.95(18) . . ?
C19 C18 N4 120.79(18) . . ?
C23 C18 N4 120.25(18) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 C24 119.7(2) . . ?
C18 C19 C24 121.14(19) . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 C25 120.0(2) . . ?
C18 C23 C25 120.51(19) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Al2 C28 H28A 109.5 . . ?
Al2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Al2 C29 H29A 109.5 . . ?
Al2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Al2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 N1 1.8353(13) . ?
Al1 C26 1.9747(19) . ?
Al1 C27 1.9760(18) . ?
Al1 N2 2.0401(16) . ?
Al2 N4 1.8301(15) . ?
Al2 C29 1.963(3) . ?
Al2 C28 1.968(3) . ?
Al2 N3 2.0385(17) . ?
N1 C1 1.423(2) . ?
N1 C9 1.454(2) . ?
N2 C11 1.480(2) . ?
N2 C12 1.494(2) . ?
N2 C10 1.498(2) . ?
N3 C14 1.483(2) . ?
N3 C15 1.492(3) . ?
N3 C16 1.499(2) . ?
N4 C18 1.417(2) . ?
N4 C17 1.454(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.503(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.502(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.519(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.401(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.504(4) . ?
C20 C21 1.372(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.500(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
