#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003138.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_7003138
loop_
_publ_author_name
'Hinchliffe, Alan'
'Mair, Francis S.'
'McInnes, Eric J. L.'
'Pritchard, Robin G.'
'Warren, John E.'
_publ_section_title
;
 Light group 13 chloride diazadiene complexes: consequences of varying
 substituent bulk
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              222
_journal_page_last               233
_journal_paper_doi               10.1039/b712911d
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H72 Al2 Cl4 N4'
_chemical_formula_sum            'C52 H72 Al2 Cl4 N4'
_chemical_formula_weight         948.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-02-12T17:07:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                118.224(7)
_cell_angle_beta                 90.425(7)
_cell_angle_gamma                115.297(6)
_cell_formula_units_Z            1
_cell_length_a                   10.8043(12)
_cell_length_b                   12.4962(13)
_cell_length_c                   12.6503(18)
_cell_measurement_reflns_used    167046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1312.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.651219E-1
_diffrn_orient_matrix_UB_12      -0.972323E-1
_diffrn_orient_matrix_UB_13      -0.214125E-1
_diffrn_orient_matrix_UB_21      0.06511
_diffrn_orient_matrix_UB_22      -0.30992E-1
_diffrn_orient_matrix_UB_23      -0.450842E-1
_diffrn_orient_matrix_UB_31      0.527133E-1
_diffrn_orient_matrix_UB_32      0.206373E-1
_diffrn_orient_matrix_UB_33      0.784599E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10147
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.22
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+2.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                2861
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712911d.txt
_cod_data_source_block           8
_cod_database_code               7003138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.64217(17) 0.37988(16) 0.18071(14) 0.0559(4) Uani 1 d . . .
Cl2 Cl 0.27881(18) 0.14246(15) 0.04319(12) 0.0588(5) Uani 1 d . . .
Al1 Al 0.43532(18) 0.31570(16) 0.20669(13) 0.0389(4) Uani 1 d . . .
N1 N 0.3991(5) 0.4729(4) 0.2743(3) 0.0393(10) Uani 1 d . . .
N4 N 0.4198(4) 0.3184(4) 0.3513(3) 0.0334(10) Uani 1 d . . .
C2 C 0.4060(5) 0.5210(5) 0.3906(4) 0.0352(12) Uani 1 d . . .
H2 H 0.3981 0.6024 0.4392 0.042 Uiso 1 calc R . .
C3 C 0.4265(5) 0.4473(5) 0.4486(4) 0.0346(12) Uani 1 d . . .
H3 H 0.3486 0.424 0.4895 0.042 Uiso 1 calc R . .
C10 C 0.3680(6) 0.5394(5) 0.2163(4) 0.0412(13) Uani 1 d . . .
C11 C 0.2245(6) 0.4949(6) 0.1736(4) 0.0471(14) Uani 1 d . . .
C12 C 0.1954(7) 0.5628(7) 0.1225(5) 0.0553(16) Uani 1 d . . .
H12 H 0.1001 0.5392 0.0959 0.066 Uiso 1 calc R . .
C13 C 0.3040(8) 0.6633(6) 0.1109(5) 0.0550(16) Uani 1 d . . .
H13 H 0.2825 0.7077 0.0758 0.066 Uiso 1 calc R . .
C14 C 0.4428(7) 0.7003(6) 0.1490(5) 0.0528(16) Uani 1 d . . .
H14 H 0.5155 0.7684 0.138 0.063 Uiso 1 calc R . .
C15 C 0.4793(6) 0.6397(5) 0.2039(4) 0.0444(14) Uani 1 d . . .
C16 C 0.6348(6) 0.6877(6) 0.2496(5) 0.0493(14) Uani 1 d . . .
H16 H 0.6403 0.6324 0.2845 0.059 Uiso 1 calc R . .
C17 C 0.7106(7) 0.8396(6) 0.3517(5) 0.0611(17) Uani 1 d . . .
H17A H 0.7127 0.896 0.3176 0.092 Uiso 1 calc R . .
H17B H 0.8079 0.8671 0.3868 0.092 Uiso 1 calc R . .
H17C H 0.6604 0.8542 0.4172 0.092 Uiso 1 calc R . .
C18 C 0.7097(7) 0.6652(7) 0.1432(5) 0.0585(16) Uani 1 d . . .
H18A H 0.6591 0.5669 0.0763 0.088 Uiso 1 calc R . .
H18B H 0.8077 0.6919 0.1751 0.088 Uiso 1 calc R . .
H18C H 0.7097 0.7227 0.1109 0.088 Uiso 1 calc R . .
C19 C 0.1033(6) 0.3818(6) 0.1803(5) 0.0505(15) Uani 1 d . . .
H19 H 0.142 0.3303 0.1977 0.061 Uiso 1 calc R . .
C20 C -0.0132(7) 0.2763(7) 0.0580(6) 0.076(2) Uani 1 d . . .
H20A H -0.0648 0.3194 0.0456 0.113 Uiso 1 calc R . .
H20B H -0.0792 0.195 0.0611 0.113 Uiso 1 calc R . .
H20C H 0.0296 0.247 -0.0111 0.113 Uiso 1 calc R . .
C21 C 0.0394(8) 0.4420(8) 0.2883(6) 0.074(2) Uani 1 d . . .
H21A H 0.1114 0.4982 0.3677 0.112 Uiso 1 calc R . .
H21B H -0.0421 0.3655 0.2876 0.112 Uiso 1 calc R . .
H21C H 0.0084 0.5005 0.2782 0.112 Uiso 1 calc R . .
C40 C 0.3518(6) 0.1949(5) 0.3551(4) 0.0391(13) Uani 1 d . . .
C41 C 0.2058(6) 0.1319(5) 0.3507(4) 0.0424(13) Uani 1 d . . .
C42 C 0.1422(7) 0.0041(6) 0.3417(5) 0.0542(15) Uani 1 d . . .
H42 H 0.045 -0.0371 0.3413 0.065 Uiso 1 calc R . .
C43 C 0.2168(7) -0.0643(6) 0.3335(5) 0.0560(16) Uani 1 d . . .
H43 H 0.1701 -0.1532 0.3246 0.067 Uiso 1 calc R . .
C44 C 0.3586(7) -0.0041(6) 0.3382(5) 0.0491(14) Uani 1 d . . .
H44 H 0.4099 -0.0506 0.3352 0.059 Uiso 1 calc R . .
C45 C 0.4279(6) 0.1236(5) 0.3472(4) 0.0407(13) Uani 1 d . . .
C46 C 0.5805(6) 0.1786(6) 0.3421(5) 0.0492(14) Uani 1 d . . .
H46 H 0.6192 0.2768 0.3635 0.059 Uiso 1 calc R . .
C47 C 0.6717(7) 0.1782(7) 0.4364(6) 0.0663(18) Uani 1 d . . .
H47A H 0.664 0.2326 0.5202 0.099 Uiso 1 calc R . .
H47B H 0.771 0.2195 0.4341 0.099 Uiso 1 calc R . .
H47C H 0.6379 0.0822 0.4147 0.099 Uiso 1 calc R . .
C48 C 0.5905(8) 0.0917(7) 0.2093(6) 0.0634(18) Uani 1 d . . .
H48A H 0.5621 -0.0026 0.1899 0.095 Uiso 1 calc R . .
H48B H 0.6884 0.1356 0.2044 0.095 Uiso 1 calc R . .
H48C H 0.5274 0.0872 0.1494 0.095 Uiso 1 calc R . .
C49 C 0.1146(6) 0.1958(6) 0.3506(5) 0.0461(14) Uani 1 d . . .
H49 H 0.1724 0.2782 0.3433 0.055 Uiso 1 calc R . .
C50 C -0.0171(6) 0.0925(6) 0.2377(6) 0.0593(16) Uani 1 d . . .
H50A H 0.0133 0.06 0.1609 0.089 Uiso 1 calc R . .
H50B H -0.0697 0.1391 0.2357 0.089 Uiso 1 calc R . .
H50C H -0.0784 0.0127 0.2447 0.089 Uiso 1 calc R . .
C51 C 0.0682(7) 0.2474(7) 0.4722(6) 0.0602(17) Uani 1 d . . .
H51A H 0.0023 0.1674 0.477 0.09 Uiso 1 calc R . .
H51B H 0.0212 0.2997 0.4733 0.09 Uiso 1 calc R . .
H51C H 0.1518 0.308 0.5435 0.09 Uiso 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 0 '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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Al1 N1 87.78(18) . . ?
N4 Al1 Cl2 117.65(16) . . ?
N1 Al1 Cl2 111.47(14) . . ?
N4 Al1 Cl1 115.22(15) . . ?
N1 Al1 Cl1 109.17(16) . . ?
Cl2 Al1 Cl1 112.65(9) . . ?
C2 N1 C10 118.8(4) . . ?
C2 N1 Al1 109.6(3) . . ?
C10 N1 Al1 131.6(3) . . ?
C40 N4 C3 120.6(4) . . ?
C40 N4 Al1 122.7(3) . . ?
C3 N4 Al1 111.9(3) . . ?
N1 C2 C3 119.3(4) . . ?
N1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N4 C3 C2 109.0(4) . . ?
N4 C3 C3 113.6(5) . 2_666 ?
C2 C3 C3 107.0(5) . 2_666 ?
N4 C3 H3 109 . . ?
C2 C3 H3 109 . . ?
C3 C3 H3 109 2_666 . ?
C15 C10 C11 123.4(5) . . ?
C15 C10 N1 119.5(5) . . ?
C11 C10 N1 117.0(5) . . ?
C10 C11 C12 116.8(6) . . ?
C10 C11 C19 124.0(5) . . ?
C12 C11 C19 119.2(6) . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 116.8(5) . . ?
C10 C15 C16 123.6(5) . . ?
C14 C15 C16 119.6(6) . . ?
C17 C16 C15 110.0(5) . . ?
C17 C16 C18 109.7(5) . . ?
C15 C16 C18 111.9(5) . . ?
C17 C16 H16 108.4 . . ?
C15 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 112.7(5) . . ?
C11 C19 C21 111.6(5) . . ?
C20 C19 C21 110.1(5) . . ?
C11 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C41 C40 N4 121.8(5) . . ?
C41 C40 C45 118.9(5) . . ?
N4 C40 C45 118.9(5) . . ?
C42 C41 C40 119.1(5) . . ?
C42 C41 C49 118.3(5) . . ?
C40 C41 C49 122.6(5) . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 119.5(5) . . ?
C44 C45 C46 118.3(5) . . ?
C40 C45 C46 122.2(5) . . ?
C45 C46 C47 111.6(5) . . ?
C45 C46 C48 110.3(5) . . ?
C47 C46 C48 110.0(5) . . ?
C45 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C48 C46 H46 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C51 112.2(4) . . ?
C41 C49 C50 111.2(5) . . ?
C51 C49 C50 110.0(5) . . ?
C41 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 2.115(2) . ?
Cl2 Al1 2.100(2) . ?
Al1 N4 1.824(4) . ?
Al1 N1 1.953(4) . ?
N1 C2 1.286(6) . ?
N1 C10 1.467(6) . ?
N4 C40 1.422(6) . ?
N4 C3 1.462(6) . ?
C2 C3 1.498(7) . ?
C2 H2 0.95 . ?
C3 C3 1.585(9) 2_666 ?
C3 H3 1 . ?
C10 C15 1.395(8) . ?
C10 C11 1.404(8) . ?
C11 C12 1.407(8) . ?
C11 C19 1.501(8) . ?
C12 C13 1.376(9) . ?
C12 H12 0.95 . ?
C13 C14 1.371(9) . ?
C13 H13 0.95 . ?
C14 C15 1.400(7) . ?
C14 H14 0.95 . ?
C15 C16 1.520(8) . ?
C16 C17 1.509(8) . ?
C16 C18 1.549(8) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.530(8) . ?
C19 C21 1.548(8) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C40 C41 1.417(8) . ?
C40 C45 1.423(7) . ?
C41 C42 1.388(8) . ?
C41 C49 1.511(8) . ?
C42 C43 1.377(8) . ?
C42 H42 0.95 . ?
C43 C44 1.374(8) . ?
C43 H43 0.95 . ?
C44 C45 1.387(8) . ?
C44 H44 0.95 . ?
C45 C46 1.507(8) . ?
C46 C47 1.544(8) . ?
C46 C48 1.546(8) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C51 1.543(8) . ?
C49 C50 1.545(7) . ?
C49 H49 1 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Al1 N1 C2 11.0(4) . . . . ?
Cl2 Al1 N1 C2 130.0(3) . . . . ?
Cl1 Al1 N1 C2 -104.9(4) . . . . ?
N4 Al1 N1 C10 -169.2(5) . . . . ?
Cl2 Al1 N1 C10 -50.2(5) . . . . ?
Cl1 Al1 N1 C10 74.8(5) . . . . ?
N1 Al1 N4 C40 141.1(4) . . . . ?
Cl2 Al1 N4 C40 27.9(4) . . . . ?
Cl1 Al1 N4 C40 -108.7(4) . . . . ?
N1 Al1 N4 C3 -14.5(3) . . . . ?
Cl2 Al1 N4 C3 -127.6(3) . . . . ?
Cl1 Al1 N4 C3 95.7(3) . . . . ?
C10 N1 C2 C3 175.3(5) . . . . ?
Al1 N1 C2 C3 -4.9(6) . . . . ?
C40 N4 C3 C2 -141.4(4) . . . . ?
Al1 N4 C3 C2 14.7(5) . . . . ?
C40 N4 C3 C3 99.3(6) . . . 2_666 ?
Al1 N4 C3 C3 -104.6(5) . . . 2_666 ?
N1 C2 C3 N4 -6.1(7) . . . . ?
N1 C2 C3 C3 117.2(6) . . . 2_666 ?
C2 N1 C10 C15 96.4(6) . . . . ?
Al1 N1 C10 C15 -83.4(6) . . . . ?
C2 N1 C10 C11 -84.9(6) . . . . ?
Al1 N1 C10 C11 95.3(6) . . . . ?
C15 C10 C11 C12 -3.8(7) . . . . ?
N1 C10 C11 C12 177.6(4) . . . . ?
C15 C10 C11 C19 176.6(5) . . . . ?
N1 C10 C11 C19 -2.0(7) . . . . ?
C10 C11 C12 C13 2.9(8) . . . . ?
C19 C11 C12 C13 -177.5(5) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C11 C10 C15 C14 2.1(7) . . . . ?
N1 C10 C15 C14 -179.3(4) . . . . ?
C11 C10 C15 C16 -179.8(5) . . . . ?
N1 C10 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 C10 0.7(7) . . . . ?
C13 C14 C15 C16 -177.6(5) . . . . ?
C10 C15 C16 C17 -115.7(6) . . . . ?
C14 C15 C16 C17 62.5(6) . . . . ?
C10 C15 C16 C18 122.2(6) . . . . ?
C14 C15 C16 C18 -59.7(7) . . . . ?
C10 C11 C19 C20 -132.9(6) . . . . ?
C12 C11 C19 C20 47.5(7) . . . . ?
C10 C11 C19 C21 102.6(6) . . . . ?
C12 C11 C19 C21 -77.0(6) . . . . ?
C3 N4 C40 C41 61.2(6) . . . . ?
Al1 N4 C40 C41 -92.2(5) . . . . ?
C3 N4 C40 C45 -126.8(5) . . . . ?
Al1 N4 C40 C45 79.7(5) . . . . ?
N4 C40 C41 C42 173.4(4) . . . . ?
C45 C40 C41 C42 1.4(7) . . . . ?
N4 C40 C41 C49 -4.2(7) . . . . ?
C45 C40 C41 C49 -176.2(4) . . . . ?
C40 C41 C42 C43 -1.8(8) . . . . ?
C49 C41 C42 C43 175.9(5) . . . . ?
C41 C42 C43 C44 2.2(9) . . . . ?
C42 C43 C44 C45 -2.1(8) . . . . ?
C43 C44 C45 C40 1.7(8) . . . . ?
C43 C44 C45 C46 -175.4(5) . . . . ?
C41 C40 C45 C44 -1.4(7) . . . . ?
N4 C40 C45 C44 -173.6(4) . . . . ?
C41 C40 C45 C46 175.6(4) . . . . ?
N4 C40 C45 C46 3.4(7) . . . . ?
C44 C45 C46 C47 -51.8(6) . . . . ?
C40 C45 C46 C47 131.2(5) . . . . ?
C44 C45 C46 C48 70.7(6) . . . . ?
C40 C45 C46 C48 -106.3(5) . . . . ?
C42 C41 C49 C51 70.8(6) . . . . ?
C40 C41 C49 C51 -111.5(6) . . . . ?
C42 C41 C49 C50 -52.9(7) . . . . ?
C40 C41 C49 C50 124.8(5) . . . . ?
