#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:27:50 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060187.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_7060187
loop_
_publ_author_name
'Rösch, Andreas'
'Seifert, Fabian'
'Vass, Valentin'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Synthesis, structure, and catalytic activity of dinuclear aluminium
 bis(amidinate) and bis(guanidinate) complexes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              972
_journal_page_last               981
_journal_paper_doi               10.1039/D0NJ05007E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C42 H60 Al2 Cl4 N4'
_chemical_formula_sum            'C42 H60 Al2 Cl4 N4'
_chemical_formula_weight         816.70
_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
;
2020-10-09 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7305(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8904(2)
_cell_length_b                   15.60507(14)
_cell_length_c                   16.45733(19)
_cell_measurement_reflns_used    33016
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.413
_cell_measurement_theta_min      3.794
_cell_volume                     4498.61(9)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33016
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.413
_diffrn_reflns_theta_min         3.794
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.525
_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    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.040
_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     483
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+1.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7842
_reflns_number_total             8841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05007e2.cif
_cod_data_source_block           FO7096_7d
_cod_depositor_comments
'Adding full bibliography for 7060181--7060191.cif.'
_cod_original_cell_volume        4498.60(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060187
_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   0.482
_shelx_estimated_absorpt_t_max   0.720
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
Cl1 Cl 0.09005(3) 0.54246(3) -0.31358(4) 0.05859(15) Uani 1 1 d . . . . .
Cl2 Cl 0.25089(2) 0.66967(2) -0.31345(2) 0.03290(9) Uani 1 1 d . . . . .
Cl3 Cl 0.22377(2) 0.34990(2) 0.06658(2) 0.03282(9) Uani 1 1 d . . . . .
Cl4 Cl 0.40815(2) 0.42828(2) 0.13154(2) 0.03047(9) Uani 1 1 d . . . . .
Al1 Al 0.15317(2) 0.65022(2) -0.26360(3) 0.02408(9) Uani 1 1 d . . . . .
Al2 Al 0.33875(2) 0.33950(2) 0.05417(2) 0.01864(9) Uani 1 1 d . . . . .
N1 N 0.09784(6) 0.74954(7) -0.24763(7) 0.0211(2) Uani 1 1 d . . . . .
N2 N 0.15744(7) 0.66613(7) -0.15029(7) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.35624(7) 0.32023(7) -0.05235(7) 0.0223(2) Uani 1 1 d . . . . .
N4 N 0.37979(6) 0.22793(6) 0.04809(7) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.06040(8) 0.81854(8) -0.29747(8) 0.0222(3) Uani 1 1 d . . . . .
C2 C -0.01679(8) 0.80899(10) -0.33615(9) 0.0284(3) Uani 1 1 d . . . . .
C3 C -0.05060(9) 0.87393(12) -0.38982(10) 0.0374(4) Uani 1 1 d . . . . .
H3A H -0.102727 0.868943 -0.416547 0.045 Uiso 1 1 calc R U . . .
C4 C -0.00972(10) 0.94496(11) -0.40463(10) 0.0401(4) Uani 1 1 d . . . . .
H4A H -0.033907 0.988575 -0.440952 0.048 Uiso 1 1 calc R U . . .
C5 C 0.06621(10) 0.95309(10) -0.36696(9) 0.0337(3) Uani 1 1 d . . . . .
H5A H 0.093853 1.002242 -0.377995 0.040 Uiso 1 1 calc R U . . .
C6 C 0.10314(8) 0.89019(9) -0.31281(8) 0.0254(3) Uani 1 1 d . . . . .
C7 C -0.06354(8) 0.73165(11) -0.32159(10) 0.0354(3) Uani 1 1 d . . . . .
H7A H -0.033468 0.698568 -0.273910 0.043 Uiso 1 1 calc R U . . .
C8 C -0.07881(11) 0.67284(13) -0.39745(12) 0.0511(5) Uani 1 1 d . . . . .
H8A H -0.030156 0.654829 -0.410612 0.077 Uiso 1 1 calc R U . . .
H8B H -0.108886 0.703720 -0.444883 0.077 Uiso 1 1 calc R U . . .
H8C H -0.107196 0.622253 -0.385473 0.077 Uiso 1 1 calc R U . . .
C9 C -0.13968(11) 0.75729(17) -0.29930(15) 0.0648(6) Uani 1 1 d . . . . .
H9A H -0.130290 0.798799 -0.253674 0.097 Uiso 1 1 calc R U . . .
H9B H -0.164503 0.706310 -0.282180 0.097 Uiso 1 1 calc R U . . .
H9C H -0.172894 0.783141 -0.347820 0.097 Uiso 1 1 calc R U . . .
C10 C 0.18713(9) 0.90191(9) -0.27362(9) 0.0289(3) Uani 1 1 d . . . . .
H10A H 0.203473 0.852384 -0.235596 0.035 Uiso 1 1 calc R U . . .
C11 C 0.23640(9) 0.90240(11) -0.33961(10) 0.0368(4) Uani 1 1 d . . . . .
H11A H 0.229132 0.848534 -0.370836 0.055 Uiso 1 1 calc R U . . .
H11B H 0.290255 0.908410 -0.312606 0.055 Uiso 1 1 calc R U . . .
H11C H 0.221350 0.950573 -0.377622 0.055 Uiso 1 1 calc R U . . .
C12 C 0.20089(11) 0.98441(11) -0.22225(11) 0.0456(4) Uani 1 1 d . . . . .
H12A H 0.169119 0.984068 -0.180256 0.068 Uiso 1 1 calc R U . . .
H12B H 0.187525 1.034034 -0.258816 0.068 Uiso 1 1 calc R U . . .
H12C H 0.254815 0.987896 -0.194829 0.068 Uiso 1 1 calc R U . . .
C13 C 0.11164(8) 0.73531(8) -0.16529(8) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.08129(9) 0.78461(9) -0.09890(9) 0.0291(3) Uani 1 1 d . . . . .
C15 C 0.02980(11) 0.86047(10) -0.13315(10) 0.0396(4) Uani 1 1 d . . . . .
H15A H -0.014544 0.839503 -0.173335 0.059 Uiso 1 1 calc R U . . .
H15B H 0.058562 0.900906 -0.160528 0.059 Uiso 1 1 calc R U . . .
H15C H 0.012499 0.889421 -0.087440 0.059 Uiso 1 1 calc R U . . .
C16 C 0.14951(12) 0.82114(12) -0.03607(11) 0.0483(5) Uani 1 1 d . . . . .
H16A H 0.179776 0.858260 -0.065010 0.073 Uiso 1 1 calc R U . . .
H16B H 0.181439 0.773932 -0.009334 0.073 Uiso 1 1 calc R U . . .
H16C H 0.130737 0.854477 0.006118 0.073 Uiso 1 1 calc R U . . .
C17 C 0.03346(12) 0.72318(11) -0.05722(12) 0.0469(4) Uani 1 1 d . . . . .
H17A H -0.007759 0.698850 -0.099330 0.070 Uiso 1 1 calc R U . . .
H17B H 0.011565 0.754608 -0.016081 0.070 Uiso 1 1 calc R U . . .
H17C H 0.066080 0.676882 -0.029669 0.070 Uiso 1 1 calc R U . . .
C18 C 0.18140(9) 0.61559(10) -0.07460(10) 0.0355(4) Uani 1 1 d . . . . .
H18A H 0.144333 0.568866 -0.072831 0.043 Uiso 1 1 calc R U . . .
H18B H 0.183186 0.652445 -0.025278 0.043 Uiso 1 1 calc R U . . .
C19 C 0.25956(9) 0.57831(9) -0.07371(9) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.32497(10) 0.62543(9) -0.04183(10) 0.0349(3) Uani 1 1 d . . . . .
H20A H 0.320459 0.680636 -0.018966 0.042 Uiso 1 1 calc R U . . .
C21 C 0.39636(9) 0.59262(9) -0.04316(10) 0.0359(4) Uani 1 1 d . . . . .
H21A H 0.440641 0.625710 -0.022119 0.043 Uiso 1 1 calc R U . . .
C22 C 0.40368(8) 0.51143(9) -0.07514(9) 0.0293(3) Uani 1 1 d . . . . .
H22A H 0.452938 0.489374 -0.076358 0.035 Uiso 1 1 calc R U . . .
C23 C 0.33921(8) 0.46226(8) -0.10539(8) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.26743(8) 0.49661(9) -0.10514(8) 0.0249(3) Uani 1 1 d . . . . .
H24A H 0.223097 0.463829 -0.126738 0.030 Uiso 1 1 calc R U . . .
C25 C 0.34777(8) 0.36988(8) -0.12937(8) 0.0250(3) Uani 1 1 d . . . . .
H25A H 0.302150 0.350763 -0.169994 0.030 Uiso 1 1 calc R U . . .
H25B H 0.393271 0.362796 -0.154351 0.030 Uiso 1 1 calc R U . . .
C26 C 0.38264(7) 0.24056(8) -0.03231(8) 0.0200(3) Uani 1 1 d . . . . .
C27 C 0.41111(9) 0.17919(8) -0.09147(8) 0.0261(3) Uani 1 1 d . . . . .
C28 C 0.42247(11) 0.08699(9) -0.05856(10) 0.0370(4) Uani 1 1 d . . . . .
H28A H 0.462026 0.086211 -0.007722 0.055 Uiso 1 1 calc R U . . .
H28B H 0.438196 0.050421 -0.100515 0.055 Uiso 1 1 calc R U . . .
H28C H 0.374420 0.065506 -0.046467 0.055 Uiso 1 1 calc R U . . .
C29 C 0.35252(11) 0.17520(10) -0.17410(10) 0.0397(4) Uani 1 1 d . . . . .
H29A H 0.351130 0.230500 -0.202591 0.060 Uiso 1 1 calc R U . . .
H29B H 0.301879 0.162435 -0.163054 0.060 Uiso 1 1 calc R U . . .
H29C H 0.367261 0.130134 -0.209224 0.060 Uiso 1 1 calc R U . . .
C30 C 0.48814(10) 0.21233(10) -0.10558(11) 0.0369(4) Uani 1 1 d . . . . .
H30A H 0.524446 0.215288 -0.052340 0.055 Uiso 1 1 calc R U . . .
H30B H 0.481428 0.269582 -0.130469 0.055 Uiso 1 1 calc R U . . .
H30C H 0.507769 0.173300 -0.142950 0.055 Uiso 1 1 calc R U . . .
C31 C 0.40130(8) 0.15550(8) 0.10146(8) 0.0203(3) Uani 1 1 d . . . . .
C32 C 0.47737(8) 0.14604(8) 0.14444(8) 0.0228(3) Uani 1 1 d . . . . .
C33 C 0.49449(8) 0.07854(9) 0.20073(9) 0.0268(3) Uani 1 1 d . . . . .
H33A H 0.545470 0.071405 0.230503 0.032 Uiso 1 1 calc R U . . .
C34 C 0.43882(9) 0.02173(9) 0.21413(9) 0.0281(3) Uani 1 1 d . . . . .
H34A H 0.451700 -0.024126 0.252389 0.034 Uiso 1 1 calc R U . . .
C35 C 0.36456(9) 0.03203(8) 0.17166(9) 0.0273(3) Uani 1 1 d . . . . .
H35A H 0.326584 -0.007122 0.181153 0.033 Uiso 1 1 calc R U . . .
C36 C 0.34398(8) 0.09876(8) 0.11502(8) 0.0227(3) Uani 1 1 d . . . . .
C37 C 0.54049(8) 0.20693(9) 0.13248(9) 0.0262(3) Uani 1 1 d . . . . .
H37A H 0.520185 0.243312 0.082884 0.031 Uiso 1 1 calc R U . . .
C38 C 0.61083(10) 0.15966(11) 0.11601(12) 0.0408(4) Uani 1 1 d . . . . .
H38A H 0.596002 0.122726 0.067232 0.061 Uiso 1 1 calc R U . . .
H38B H 0.632736 0.124547 0.164368 0.061 Uiso 1 1 calc R U . . .
H38C H 0.648812 0.201425 0.105880 0.061 Uiso 1 1 calc R U . . .
C39 C 0.56228(9) 0.26637(10) 0.20742(10) 0.0363(4) Uani 1 1 d . . . . .
H39A H 0.516888 0.297350 0.216049 0.054 Uiso 1 1 calc R U . . .
H39B H 0.600790 0.307485 0.197331 0.054 Uiso 1 1 calc R U . . .
H39C H 0.583133 0.232361 0.256899 0.054 Uiso 1 1 calc R U . . .
C40 C 0.26099(8) 0.10809(9) 0.07130(9) 0.0272(3) Uani 1 1 d . . . . .
H40A H 0.257725 0.154665 0.028991 0.033 Uiso 1 1 calc R U . . .
C41 C 0.21258(9) 0.13441(11) 0.13390(10) 0.0370(4) Uani 1 1 d . . . . .
H41A H 0.233176 0.187269 0.161975 0.056 Uiso 1 1 calc R U . . .
H41B H 0.213791 0.088729 0.175005 0.056 Uiso 1 1 calc R U . . .
H41C H 0.159790 0.144089 0.104789 0.056 Uiso 1 1 calc R U . . .
C42 C 0.22991(10) 0.02558(10) 0.02657(10) 0.0393(4) Uani 1 1 d . . . . .
H42A H 0.261214 0.009838 -0.013553 0.059 Uiso 1 1 calc R U . . .
H42B H 0.177046 0.034704 -0.002584 0.059 Uiso 1 1 calc R U . . .
H42C H 0.231562 -0.020644 0.067212 0.059 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'
Cl Cl 0.3639 0.7018 '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
N2 Al1 N1 70.59(5) . . ?
N2 Al1 Cl1 114.05(5) . . ?
N1 Al1 Cl1 117.22(4) . . ?
N2 Al1 Cl2 120.20(5) . . ?
N1 Al1 Cl2 115.99(4) . . ?
Cl1 Al1 Cl2 112.79(2) . . ?
N3 Al2 N4 70.28(5) . . ?
N3 Al2 Cl4 118.86(4) . . ?
N4 Al2 Cl4 116.60(4) . . ?
C13 N1 C1 131.95(11) . . ?
C13 N1 Al1 90.61(8) . . ?
C1 N1 Al1 137.27(9) . . ?
C13 N2 C18 130.54(12) . . ?
C18 N2 Al1 136.39(10) . . ?
C26 N3 C25 131.96(11) . . ?
C25 N3 Al2 135.95(9) . . ?
C26 N4 C31 131.04(11) . . ?
C31 N4 Al2 138.40(9) . . ?
C2 C1 C6 121.53(12) . . ?
C2 C1 N1 118.74(12) . . ?
C6 C1 N1 119.45(12) . . ?
C3 C2 C1 117.90(14) . . ?
C3 C2 C7 119.70(13) . . ?
C1 C2 C7 122.40(13) . . ?
C4 C3 C2 121.21(14) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.29(14) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 121.10(15) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 117.96(13) . . ?
C5 C6 C10 118.95(13) . . ?
C1 C6 C10 123.10(12) . . ?
C2 C7 C8 111.22(13) . . ?
C2 C7 C9 112.06(16) . . ?
C8 C7 C9 109.38(15) . . ?
C2 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C9 C7 H7A 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.18(12) . . ?
C6 C10 C12 111.66(13) . . ?
C11 C10 C12 109.63(14) . . ?
C6 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C12 C10 H10A 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 107.28(11) . . ?
N1 C13 C14 128.29(12) . . ?
N2 C13 C14 124.41(12) . . ?
C13 C14 C15 113.63(12) . . ?
C13 C14 C17 108.49(12) . . ?
C15 C14 C17 107.34(14) . . ?
C13 C14 C16 108.61(13) . . ?
C15 C14 C16 107.20(13) . . ?
C17 C14 C16 111.63(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.03(12) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 C24 118.86(14) . . ?
C20 C19 C18 120.37(14) . . ?
C24 C19 C18 120.76(14) . . ?
C21 C20 C19 120.53(14) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 120.23(14) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 120.26(14) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 119.01(13) . . ?
C22 C23 C25 119.96(13) . . ?
C24 C23 C25 120.71(13) . . ?
C23 C24 C19 121.08(13) . . ?
C23 C24 H24A 119.5 . . ?
C19 C24 H24A 119.5 . . ?
N3 C25 C23 106.05(11) . . ?
N3 C25 H25A 110.5 . . ?
C23 C25 H25A 110.5 . . ?
N3 C25 H25B 110.5 . . ?
C23 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
N3 C26 N4 107.08(11) . . ?
N3 C26 C27 124.70(12) . . ?
N4 C26 C27 128.21(11) . . ?
C26 C27 C30 108.18(11) . . ?
C26 C27 C28 113.61(11) . . ?
C30 C27 C28 108.10(13) . . ?
C26 C27 C29 109.47(12) . . ?
C30 C27 C29 110.57(13) . . ?
C28 C27 C29 106.91(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.04(12) . . ?
C36 C31 N4 118.64(12) . . ?
C32 C31 N4 120.11(11) . . ?
C33 C32 C31 118.17(12) . . ?
C33 C32 C37 119.32(12) . . ?
C31 C32 C37 122.51(11) . . ?
C34 C33 C32 121.43(13) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C35 C34 C33 119.66(12) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 121.44(13) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C35 C36 C31 118.26(13) . . ?
C35 C36 C40 119.16(12) . . ?
C31 C36 C40 122.57(12) . . ?
C32 C37 C39 110.45(12) . . ?
C32 C37 C38 112.42(12) . . ?
C39 C37 C38 110.57(13) . . ?
C32 C37 H37A 107.7 . . ?
C39 C37 H37A 107.7 . . ?
C38 C37 H37A 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C42 111.82(12) . . ?
C36 C40 C41 109.82(12) . . ?
C42 C40 C41 110.46(13) . . ?
C36 C40 H40A 108.2 . . ?
C42 C40 H40A 108.2 . . ?
C41 C40 H40A 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Cl1 Al1 2.0981(5) . ?
Cl2 Al1 2.0988(6) . ?
Cl3 Al2 2.1143(5) . ?
Cl4 Al2 2.1069(5) . ?
Al1 N2 1.8674(13) . ?
Al1 N1 1.8859(11) . ?
Al2 N3 1.8667(12) . ?
Al2 N4 1.9002(11) . ?
N1 C13 1.3455(17) . ?
N1 C1 1.4345(16) . ?
N2 C13 1.3475(17) . ?
N2 C18 1.4629(18) . ?
N3 C26 1.3469(16) . ?
N3 C25 1.4670(16) . ?
N4 C26 1.3489(17) . ?
N4 C31 1.4351(16) . ?
C1 C2 1.4060(19) . ?
C1 C6 1.406(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.515(2) . ?
C3 C4 1.377(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3982(19) . ?
C5 H5A 0.9500 . ?
C6 C10 1.521(2) . ?
C7 C8 1.529(2) . ?
C7 C9 1.534(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.532(2) . ?
C10 C12 1.532(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5237(19) . ?
C14 C15 1.5351(19) . ?
C14 C17 1.536(2) . ?
C14 C16 1.540(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.512(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.380(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(2) . ?
C23 C25 1.5106(18) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5252(18) . ?
C27 C30 1.533(2) . ?
C27 C28 1.5363(19) . ?
C27 C29 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.4067(18) . ?
C31 C32 1.4081(19) . ?
C32 C33 1.3951(18) . ?
C32 C37 1.5189(19) . ?
C33 C34 1.384(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.3962(18) . ?
C35 H35A 0.9500 . ?
C36 C40 1.5194(19) . ?
C37 C39 1.529(2) . ?
C37 C38 1.530(2) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.531(2) . ?
C40 C41 1.531(2) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
