#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:54:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179735 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003134.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_7003134
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         'C26 H36 Al1 Cl3 N2'
_chemical_formula_sum            'C26 H36 Al Cl3 N2'
_chemical_formula_weight         509.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2003-02-12T09:21:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.712(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6140(15)
_cell_length_b                   12.6754(17)
_cell_length_c                   19.166(3)
_cell_measurement_reflns_used    274125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     2902.4(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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      -0.318743E-1
_diffrn_orient_matrix_UB_12      0.72764E-1
_diffrn_orient_matrix_UB_13      -0.101597E-1
_diffrn_orient_matrix_UB_21      -0.773791E-1
_diffrn_orient_matrix_UB_22      -0.02985
_diffrn_orient_matrix_UB_23      -0.138915E-1
_diffrn_orient_matrix_UB_31      0.15379E-2
_diffrn_orient_matrix_UB_32      0.62028E-2
_diffrn_orient_matrix_UB_33      0.523309E-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  0.1084
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15175
_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        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.8689
_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    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0841
_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)+(0.0557P)²+3.7379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                2547
_reflns_number_total             5067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712911d.txt
_cod_data_source_block           5a
_cod_database_code               7003134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.1323(3) 0.5760(3) 0.2507(2) 0.0493(10) Uani 1 d . . .
N4 N -0.3993(4) 0.6543(4) 0.2515(3) 0.0679(13) Uani 1 d . . .
Cl1 Cl -0.15758(12) 0.37729(11) 0.34645(8) 0.0686(4) Uani 1 d . . .
Cl2 Cl 0.03984(11) 0.38770(10) 0.24981(9) 0.0701(5) Uani 1 d . . .
Cl3 Cl -0.25207(12) 0.38105(14) 0.15138(9) 0.0838(5) Uani 1 d . . .
Al1 Al -0.12262(12) 0.42071(12) 0.24943(10) 0.0545(5) Uani 1 d . . .
C2 C -0.2183(4) 0.6306(4) 0.2501(3) 0.0543(13) Uani 1 d . . .
H2 H -0.2114 0.7053 0.2497 0.065 Uiso 1 calc R . .
C3 C -0.3240(4) 0.5886(4) 0.2498(3) 0.0558(14) Uani 1 d . . .
H3 H -0.3372 0.5147 0.2485 0.067 Uiso 1 calc R . .
C10 C -0.0330(4) 0.6386(4) 0.2527(4) 0.0564(14) Uani 1 d . . .
C11 C 0.0416(5) 0.6643(5) 0.3214(4) 0.0690(17) Uani 1 d . . .
C12 C 0.1311(6) 0.7279(6) 0.3202(6) 0.112(3) Uani 1 d . . .
H12 H 0.1828 0.7505 0.3657 0.135 Uiso 1 calc R . .
C13 C 0.1473(8) 0.7587(6) 0.2567(7) 0.126(4) Uani 1 d . . .
H13 H 0.2109 0.7999 0.2582 0.152 Uiso 1 calc R . .
C14 C 0.0726(8) 0.7305(6) 0.1910(6) 0.122(3) Uani 1 d . . .
H14 H 0.0842 0.7543 0.147 0.146 Uiso 1 calc R . .
C15 C -0.0204(5) 0.6681(5) 0.1857(4) 0.079(2) Uani 1 d . . .
C16 C -0.1006(6) 0.6316(8) 0.1114(4) 0.116(3) Uani 1 d . . .
H16 H -0.1588 0.5859 0.1214 0.139 Uiso 1 calc R . .
C17 C -0.1611(9) 0.7238(10) 0.0631(5) 0.212(7) Uani 1 d . . .
H17A H -0.2189 0.7516 0.0822 0.318 Uiso 1 calc R . .
H17B H -0.1961 0.6991 0.0124 0.318 Uiso 1 calc R . .
H17C H -0.1071 0.7797 0.0637 0.318 Uiso 1 calc R . .
C18 C -0.0390(6) 0.5647(7) 0.0703(4) 0.123(3) Uani 1 d . . .
H18A H 0.0176 0.608 0.0588 0.184 Uiso 1 calc R . .
H18B H -0.0926 0.5382 0.0245 0.184 Uiso 1 calc R . .
H18C H -0.0025 0.5051 0.1013 0.184 Uiso 1 calc R . .
C19 C 0.0283(5) 0.6273(6) 0.3932(4) 0.084(2) Uani 1 d . . .
H19 H -0.041 0.5831 0.381 0.101 Uiso 1 calc R . .
C20 C 0.0148(7) 0.7173(7) 0.4426(4) 0.138(4) Uani 1 d . . .
H20A H 0.0789 0.7651 0.4524 0.207 Uiso 1 calc R . .
H20B H 0.011 0.6884 0.4892 0.207 Uiso 1 calc R . .
H20C H -0.0543 0.7561 0.4178 0.207 Uiso 1 calc R . .
C21 C 0.1264(6) 0.5584(6) 0.4363(4) 0.106(2) Uani 1 d . . .
H21A H 0.1323 0.4976 0.4062 0.159 Uiso 1 calc R . .
H21B H 0.1144 0.5337 0.4816 0.159 Uiso 1 calc R . .
H21C H 0.1958 0.5996 0.4488 0.159 Uiso 1 calc R . .
C40 C -0.5046(5) 0.6134(4) 0.2532(4) 0.0686(17) Uani 1 d . . .
C41 C -0.5899(5) 0.5967(5) 0.1881(5) 0.090(2) Uani 1 d . . .
C42 C -0.6897(6) 0.5561(7) 0.1929(6) 0.121(3) Uani 1 d . . .
H42 H -0.7486 0.5402 0.1488 0.145 Uiso 1 calc R . .
C43 C -0.7053(7) 0.5388(6) 0.2584(7) 0.121(4) Uani 1 d . . .
H43 H -0.7741 0.5103 0.2601 0.145 Uiso 1 calc R . .
C44 C -0.6218(7) 0.5623(7) 0.3226(6) 0.122(3) Uani 1 d . . .
H44 H -0.6344 0.5514 0.3684 0.147 Uiso 1 calc R . .
C45 C -0.5189(5) 0.6019(5) 0.3224(4) 0.088(2) Uani 1 d . . .
C46 C -0.4291(7) 0.6385(9) 0.3935(5) 0.135(4) Uani 1 d . . .
H46 H -0.3718 0.6794 0.3789 0.162 Uiso 1 calc R . .
C47 C -0.4741(8) 0.7091(9) 0.4399(5) 0.157(4) Uani 1 d . . .
H47A H -0.5266 0.6695 0.4581 0.235 Uiso 1 calc R . .
H47B H -0.513 0.769 0.4103 0.235 Uiso 1 calc R . .
H47C H -0.4122 0.7351 0.4818 0.235 Uiso 1 calc R . .
C48 C -0.3712(11) 0.5442(13) 0.4374(6) 0.259(8) Uani 1 d . . .
H48A H -0.3895 0.5398 0.4833 0.388 Uiso 1 calc R . .
H48B H -0.2901 0.5516 0.4489 0.388 Uiso 1 calc R . .
H48C H -0.3964 0.4798 0.4085 0.388 Uiso 1 calc R . .
C49 C -0.5746(6) 0.6286(9) 0.1131(5) 0.139(4) Uani 1 d . . .
H49 H -0.502 0.6671 0.1231 0.167 Uiso 1 calc R . .
C50 C -0.6682(8) 0.6983(8) 0.0681(5) 0.149(4) Uani 1 d . . .
H50A H -0.6517 0.7226 0.0241 0.223 Uiso 1 calc R . .
H50B H -0.6753 0.7593 0.0977 0.223 Uiso 1 calc R . .
H50C H -0.7384 0.6583 0.0532 0.223 Uiso 1 calc R . .
C51 C -0.5703(9) 0.5269(11) 0.0704(6) 0.230(7) Uani 1 d . . .
H51A H -0.643 0.4913 0.0572 0.346 Uiso 1 calc R . .
H51B H -0.5122 0.4801 0.1012 0.346 Uiso 1 calc R . .
H51C H -0.553 0.5445 0.0254 0.346 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'
N N 0.0061 0.0033 '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'
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
C2 N1 C10 114.8(4) . . ?
C2 N1 Al1 126.4(4) . . ?
C10 N1 Al1 118.8(3) . . ?
C3 N4 C40 117.9(5) . . ?
N1 Al1 Cl2 105.32(13) . . ?
N1 Al1 Cl1 102.54(14) . . ?
Cl2 Al1 Cl1 115.17(10) . . ?
N1 Al1 Cl3 102.42(14) . . ?
Cl2 Al1 Cl3 115.59(9) . . ?
Cl1 Al1 Cl3 113.54(9) . . ?
N1 C2 C3 125.6(5) . . ?
N1 C2 H2 117.2 . . ?
C3 C2 H2 117.2 . . ?
N4 C3 C2 117.2(5) . . ?
N4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C11 C10 C15 124.5(6) . . ?
C11 C10 N1 117.5(5) . . ?
C15 C10 N1 118.0(5) . . ?
C10 C11 C12 115.3(7) . . ?
C10 C11 C19 123.4(5) . . ?
C12 C11 C19 121.3(7) . . ?
C13 C12 C11 122.5(8) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C13 C14 C15 122.4(9) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 115.4(7) . . ?
C14 C15 C16 122.0(7) . . ?
C10 C15 C16 122.6(6) . . ?
C18 C16 C15 110.7(6) . . ?
C18 C16 C17 110.4(6) . . ?
C15 C16 C17 112.6(9) . . ?
C18 C16 H16 107.7 . . ?
C15 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
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 C21 111.2(5) . . ?
C11 C19 C20 113.5(6) . . ?
C21 C19 C20 109.0(5) . . ?
C11 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
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 C45 122.7(6) . . ?
C41 C40 N4 119.6(6) . . ?
C45 C40 N4 117.4(6) . . ?
C40 C41 C42 117.2(8) . . ?
C40 C41 C49 120.2(6) . . ?
C42 C41 C49 122.5(8) . . ?
C43 C42 C41 121.8(9) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C43 C44 C45 121.6(9) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C40 116.4(7) . . ?
C44 C45 C46 121.8(8) . . ?
C40 C45 C46 121.6(6) . . ?
C47 C46 C48 110.5(8) . . ?
C47 C46 C45 113.3(7) . . ?
C48 C46 C45 110.0(11) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C45 C46 H46 107.6 . . ?
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 . . ?
C50 C49 C51 110.0(7) . . ?
C50 C49 C41 111.9(7) . . ?
C51 C49 C41 108.0(10) . . ?
C50 C49 H49 109 . . ?
C51 C49 H49 109 . . ?
C41 C49 H49 109 . . ?
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
N1 C2 1.284(6) . ?
N1 C10 1.472(6) . ?
N1 Al1 1.973(4) . ?
N4 C3 1.272(6) . ?
N4 C40 1.436(7) . ?
Cl1 Al1 2.117(2) . ?
Cl2 Al1 2.0893(19) . ?
Cl3 Al1 2.117(2) . ?
C2 C3 1.435(7) . ?
C2 H2 0.95 . ?
C3 H3 0.95 . ?
C10 C11 1.389(8) . ?
C10 C15 1.394(8) . ?
C11 C12 1.394(9) . ?
C11 C19 1.514(9) . ?
C12 C13 1.355(12) . ?
C12 H12 0.95 . ?
C13 C14 1.357(12) . ?
C13 H13 0.95 . ?
C14 C15 1.392(10) . ?
C14 H14 0.95 . ?
C15 C16 1.530(10) . ?
C16 C18 1.529(10) . ?
C16 C17 1.534(10) . ?
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 C21 1.524(9) . ?
C19 C20 1.525(9) . ?
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 1.377(9) . ?
C40 C45 1.402(8) . ?
C41 C42 1.391(9) . ?
C41 C49 1.563(11) . ?
C42 C43 1.351(12) . ?
C42 H42 0.95 . ?
C43 C44 1.371(12) . ?
C43 H43 0.95 . ?
C44 C45 1.392(9) . ?
C44 H44 0.95 . ?
C45 C46 1.538(11) . ?
C46 C47 1.497(12) . ?
C46 C48 1.509(13) . ?
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 C50 1.504(12) . ?
C49 C51 1.538(13) . ?
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
C2 N1 Al1 Cl2 179.2(4) . . . . ?
C10 N1 Al1 Cl2 -0.8(4) . . . . ?
C2 N1 Al1 Cl1 -60.0(4) . . . . ?
C10 N1 Al1 Cl1 120.1(4) . . . . ?
C2 N1 Al1 Cl3 57.9(4) . . . . ?
C10 N1 Al1 Cl3 -122.0(4) . . . . ?
C10 N1 C2 C3 -178.6(5) . . . . ?
Al1 N1 C2 C3 1.5(7) . . . . ?
C40 N4 C3 C2 -178.5(5) . . . . ?
N1 C2 C3 N4 177.8(5) . . . . ?
C2 N1 C10 C11 90.2(6) . . . . ?
Al1 N1 C10 C11 -89.8(5) . . . . ?
C2 N1 C10 C15 -89.6(6) . . . . ?
Al1 N1 C10 C15 90.4(5) . . . . ?
C15 C10 C11 C12 2.9(8) . . . . ?
N1 C10 C11 C12 -176.9(5) . . . . ?
C15 C10 C11 C19 -177.4(5) . . . . ?
N1 C10 C11 C19 2.8(8) . . . . ?
C10 C11 C12 C13 -2.9(10) . . . . ?
C19 C11 C12 C13 177.4(7) . . . . ?
C11 C12 C13 C14 2.4(13) . . . . ?
C12 C13 C14 C15 -1.6(14) . . . . ?
C13 C14 C15 C10 1.5(11) . . . . ?
C13 C14 C15 C16 -176.4(8) . . . . ?
C11 C10 C15 C14 -2.2(9) . . . . ?
N1 C10 C15 C14 177.6(5) . . . . ?
C11 C10 C15 C16 175.7(6) . . . . ?
N1 C10 C15 C16 -4.5(8) . . . . ?
C14 C15 C16 C18 60.4(9) . . . . ?
C10 C15 C16 C18 -117.3(7) . . . . ?
C14 C15 C16 C17 -63.6(9) . . . . ?
C10 C15 C16 C17 118.6(7) . . . . ?
C10 C11 C19 C21 118.0(6) . . . . ?
C12 C11 C19 C21 -62.3(8) . . . . ?
C10 C11 C19 C20 -118.6(6) . . . . ?
C12 C11 C19 C20 61.1(8) . . . . ?
C3 N4 C40 C41 -91.4(7) . . . . ?
C3 N4 C40 C45 94.8(7) . . . . ?
C45 C40 C41 C42 -7.0(10) . . . . ?
N4 C40 C41 C42 179.5(6) . . . . ?
C45 C40 C41 C49 169.9(7) . . . . ?
N4 C40 C41 C49 -3.6(10) . . . . ?
C40 C41 C42 C43 3.5(11) . . . . ?
C49 C41 C42 C43 -173.3(8) . . . . ?
C41 C42 C43 C44 0.7(13) . . . . ?
C42 C43 C44 C45 -1.6(13) . . . . ?
C43 C44 C45 C40 -1.7(11) . . . . ?
C43 C44 C45 C46 174.0(8) . . . . ?
C41 C40 C45 C44 6.1(10) . . . . ?
N4 C40 C45 C44 179.8(6) . . . . ?
C41 C40 C45 C46 -169.6(7) . . . . ?
N4 C40 C45 C46 4.1(9) . . . . ?
C44 C45 C46 C47 -47.4(11) . . . . ?
C40 C45 C46 C47 128.0(8) . . . . ?
C44 C45 C46 C48 76.8(10) . . . . ?
C40 C45 C46 C48 -107.8(8) . . . . ?
C40 C41 C49 C50 -127.0(7) . . . . ?
C42 C41 C49 C50 49.7(11) . . . . ?
C40 C41 C49 C51 111.7(8) . . . . ?
C42 C41 C49 C51 -71.6(9) . . . . ?
