#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109269.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_7109269
loop_
_publ_author_name
'Yanxia Zhao'
'Yanyan Liu'
'Yibo Lei'
'Biao Wu'
'Xiao-Juan Yang'
_publ_section_title
;
 Activation of alkynes by an alpha-diimine-stabilized Al-Al-bonded
 compound: insertion into the Al-Al bond or cycloaddition to AlN2C2 rings
;
_journal_name_full               Chem.Commun.
_journal_page_first              4546
_journal_paper_doi               10.1039/c3cc41756e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C93 H116 Al2 N4'
_chemical_formula_weight         1343.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.135(4)
_cell_length_b                   12.756(2)
_cell_length_c                   27.140(5)
_cell_measurement_temperature    153(2)
_cell_volume                     7853(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25243
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0120P)²+41.2666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                4195
_reflns_number_total             6862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41756e.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7109269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.28716(5) 0.68480(9) -0.00728(5) 0.0206(3) Uani 1 1 d .
N1 N 0.36822(13) 0.6819(2) 0.02620(13) 0.0203(7) Uani 1 1 d .
N2 N 0.29070(14) 0.5368(2) 0.02408(13) 0.0210(8) Uani 1 1 d .
C1 C 0.37994(16) 0.5763(3) 0.00817(16) 0.0201(9) Uani 1 1 d .
C2 C 0.34235(17) 0.5016(3) 0.02921(16) 0.0209(9) Uani 1 1 d .
C3 C 0.44493(16) 0.5466(3) 0.02758(17) 0.0231(9) Uani 1 1 d .
H3A H 0.4667 0.5957 0.0132 0.035 Uiso 1 1 calc R
H3B H 0.4494 0.4753 0.0160 0.035 Uiso 1 1 calc R
H3C H 0.4605 0.5498 0.0660 0.035 Uiso 1 1 calc R
C4 C 0.36549(18) 0.3980(3) 0.05280(17) 0.0271(10) Uani 1 1 d .
H4A H 0.3982 0.4089 0.0858 0.041 Uiso 1 1 calc R
H4B H 0.3795 0.3583 0.0284 0.041 Uiso 1 1 calc R
H4C H 0.3340 0.3588 0.0597 0.041 Uiso 1 1 calc R
C5 C 0.41474(17) 0.7554(3) 0.04781(16) 0.0216(9) Uani 1 1 d .
C6 C 0.44576(17) 0.8027(3) 0.01736(17) 0.0234(9) Uani 1 1 d .
C7 C 0.48929(18) 0.8757(3) 0.04068(18) 0.0291(10) Uani 1 1 d .
H7 H 0.5099 0.9073 0.0203 0.035 Uiso 1 1 calc R
C8 C 0.50377(19) 0.9043(3) 0.09275(19) 0.0334(11) Uani 1 1 d .
H8 H 0.5341 0.9541 0.1080 0.040 Uiso 1 1 calc R
C9 C 0.47323(19) 0.8588(4) 0.12218(18) 0.0327(11) Uani 1 1 d .
H9 H 0.4826 0.8783 0.1579 0.039 Uiso 1 1 calc R
C10 C 0.42931(17) 0.7856(3) 0.10067(17) 0.0251(10) Uani 1 1 d .
C11 C 0.43026(17) 0.7812(3) -0.04023(17) 0.0257(10) Uani 1 1 d .
H11 H 0.4109 0.7108 -0.0472 0.031 Uiso 1 1 calc R
C12 C 0.4830(2) 0.7768(4) -0.0592(2) 0.0421(13) Uani 1 1 d .
H12A H 0.4998 0.8472 -0.0577 0.063 Uiso 1 1 calc R
H12B H 0.4702 0.7510 -0.0953 0.063 Uiso 1 1 calc R
H12C H 0.5130 0.7295 -0.0366 0.063 Uiso 1 1 calc R
C13 C 0.3851(2) 0.8611(4) -0.07207(19) 0.0394(12) Uani 1 1 d .
H13A H 0.3507 0.8605 -0.0606 0.059 Uiso 1 1 calc R
H13B H 0.3726 0.8428 -0.1093 0.059 Uiso 1 1 calc R
H13C H 0.4028 0.9311 -0.0667 0.059 Uiso 1 1 calc R
C14 C 0.39809(19) 0.7390(3) 0.13574(17) 0.0293(10) Uani 1 1 d .
H14 H 0.3640 0.6971 0.1128 0.035 Uiso 1 1 calc R
C15 C 0.3729(3) 0.8238(4) 0.1620(2) 0.0574(16) Uani 1 1 d .
H15A H 0.4053 0.8644 0.1862 0.086 Uiso 1 1 calc R
H15B H 0.3500 0.7907 0.1814 0.086 Uiso 1 1 calc R
H15C H 0.3473 0.8705 0.1352 0.086 Uiso 1 1 calc R
C16 C 0.4378(2) 0.6645(5) 0.1755(2) 0.0577(16) Uani 1 1 d .
H16A H 0.4509 0.6085 0.1573 0.087 Uiso 1 1 calc R
H16B H 0.4162 0.6340 0.1967 0.087 Uiso 1 1 calc R
H16C H 0.4722 0.7028 0.1984 0.087 Uiso 1 1 calc R
C17 C 0.24703(17) 0.4754(3) 0.03744(17) 0.0238(9) Uani 1 1 d .
C18 C 0.25086(19) 0.4653(3) 0.09013(18) 0.0289(10) Uani 1 1 d .
C19 C 0.2057(2) 0.4109(3) 0.1008(2) 0.0366(12) Uani 1 1 d .
H19 H 0.2072 0.4029 0.1360 0.044 Uiso 1 1 calc R
C20 C 0.1594(2) 0.3692(4) 0.0607(2) 0.0400(13) Uani 1 1 d .
H20 H 0.1290 0.3330 0.0686 0.048 Uiso 1 1 calc R
C21 C 0.15646(19) 0.3791(3) 0.0090(2) 0.0339(11) Uani 1 1 d .
H21 H 0.1240 0.3496 -0.0181 0.041 Uiso 1 1 calc R
C22 C 0.20017(17) 0.4315(3) -0.00392(18) 0.0270(10) Uani 1 1 d .
C23 C 0.3001(2) 0.5122(4) 0.13565(18) 0.0335(11) Uani 1 1 d .
H23 H 0.3302 0.5421 0.1218 0.040 Uiso 1 1 calc R
C24 C 0.3301(2) 0.4291(4) 0.1765(2) 0.0512(14) Uani 1 1 d .
H24A H 0.3025 0.4040 0.1932 0.077 Uiso 1 1 calc R
H24B H 0.3648 0.4596 0.2031 0.077 Uiso 1 1 calc R
H24C H 0.3424 0.3702 0.1593 0.077 Uiso 1 1 calc R
C25 C 0.2766(2) 0.6014(4) 0.1608(2) 0.0462(13) Uani 1 1 d .
H25A H 0.2446 0.5750 0.1719 0.069 Uiso 1 1 calc R
H25B H 0.2617 0.6579 0.1352 0.069 Uiso 1 1 calc R
H25C H 0.3085 0.6283 0.1913 0.069 Uiso 1 1 calc R
C26 C 0.19893(19) 0.4351(3) -0.06022(18) 0.0317(11) Uani 1 1 d .
H26 H 0.2128 0.5061 -0.0664 0.038 Uiso 1 1 calc R
C27 C 0.13803(19) 0.4183(4) -0.1006(2) 0.0450(13) Uani 1 1 d .
H27A H 0.1256 0.3458 -0.0986 0.068 Uiso 1 1 calc R
H27B H 0.1393 0.4320 -0.1357 0.068 Uiso 1 1 calc R
H27C H 0.1100 0.4663 -0.0934 0.068 Uiso 1 1 calc R
C28 C 0.2415(2) 0.3538(4) -0.0693(2) 0.0387(12) Uani 1 1 d .
H28C H 0.2817 0.3688 -0.0459 0.058 Uiso 1 1 calc R
H28B H 0.2399 0.3574 -0.1058 0.058 Uiso 1 1 calc R
H28A H 0.2300 0.2835 -0.0619 0.058 Uiso 1 1 calc R
C29 C 0.29753(17) 0.6247(3) -0.07133(17) 0.0244(9) Uani 1 1 d .
H29 H 0.2719 0.6322 -0.1066 0.029 Uiso 1 1 calc R
C30 C 0.34815(17) 0.5718(3) -0.05406(16) 0.0221(9) Uani 1 1 d .
C31 C 0.37402(17) 0.5146(3) -0.08899(17) 0.0260(10) Uani 1 1 d .
C32 C 0.39269(18) 0.4106(3) -0.08168(18) 0.0309(10) Uani 1 1 d .
H32 H 0.3912 0.3735 -0.0518 0.037 Uiso 1 1 calc R
C33 C 0.4135(2) 0.3603(4) -0.11724(19) 0.0385(12) Uani 1 1 d .
H33 H 0.4261 0.2894 -0.1114 0.046 Uiso 1 1 calc R
C34 C 0.4158(2) 0.4123(4) -0.1611(2) 0.0442(13) Uani 1 1 d .
H34 H 0.4294 0.3773 -0.1857 0.053 Uiso 1 1 calc R
C35 C 0.3983(2) 0.5161(4) -0.16864(19) 0.0413(13) Uani 1 1 d .
H35 H 0.4001 0.5530 -0.1984 0.050 Uiso 1 1 calc R
C36 C 0.37788(19) 0.5664(4) -0.13280(17) 0.0315(11) Uani 1 1 d .
H36 H 0.3663 0.6379 -0.1383 0.038 Uiso 1 1 calc R
C37 C 0.5000 0.3918(9) 0.2500 0.082(3) Uani 1 2 d S
H37 H 0.5000 0.4663 0.2500 0.099 Uiso 1 2 calc SR
C38 C 0.4911(3) 0.3381(7) 0.2051(3) 0.081(2) Uani 1 1 d .
H38 H 0.4849 0.3754 0.1734 0.097 Uiso 1 1 calc R
C39 C 0.4908(2) 0.2302(6) 0.2045(2) 0.0585(16) Uani 1 1 d .
H39 H 0.4843 0.1939 0.1724 0.070 Uiso 1 1 calc R
C40 C 0.5000 0.1745(7) 0.2500 0.054(2) Uani 1 2 d S
C41 C 0.5000 0.0564(8) 0.2500 0.106(4) Uani 1 2 d S
H41A H 0.5225 0.0308 0.2285 0.158 Uiso 0.50 1 calc PR
H41B H 0.4593 0.0308 0.2356 0.158 Uiso 0.50 1 calc PR
H41C H 0.5182 0.0308 0.2860 0.158 Uiso 0.50 1 calc PR
C42 C 0.1748(6) 0.3363(6) 0.7581(5) 0.178(7) Uani 1 1 d .
H42A H 0.1420 0.3218 0.7707 0.267 Uiso 1 1 calc R
H42B H 0.2117 0.3120 0.7841 0.267 Uiso 1 1 calc R
H42C H 0.1681 0.2994 0.7249 0.267 Uiso 1 1 calc R
C43 C 0.1781(3) 0.4404(5) 0.7506(2) 0.193(7) Uani 1 1 d G
C44 C 0.13324(19) 0.4956(6) 0.71369(19) 0.086(2) Uani 1 1 d G
H44 H 0.0981 0.4606 0.6934 0.103 Uiso 1 1 calc R
C45 C 0.1398(2) 0.6021(6) 0.70637(19) 0.111(3) Uani 1 1 d G
H45 H 0.1092 0.6399 0.6811 0.133 Uiso 1 1 calc R
C46 C 0.1912(3) 0.6534(5) 0.7360(2) 0.139(5) Uani 1 1 d G
H46 H 0.1957 0.7262 0.7310 0.167 Uiso 1 1 calc R
C47 C 0.2361(2) 0.5981(6) 0.7730(2) 0.184(8) Uani 1 1 d G
H47 H 0.2712 0.6332 0.7932 0.220 Uiso 1 1 calc R
C48 C 0.2295(2) 0.4916(6) 0.78028(18) 0.135(5) Uani 1 1 d G
H48 H 0.2601 0.4539 0.8055 0.162 Uiso 1 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 0.0000 0.0000 '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'
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
N1 Al1 C29 89.65(16) . .
N1 Al1 N2 83.75(14) . .
C29 Al1 N2 90.47(16) . .
N1 Al1 Al1 127.72(13) . 7_565
C29 Al1 Al1 133.19(14) . 7_565
N2 Al1 Al1 117.47(11) . 7_565
C5 N1 C1 121.2(3) . .
C5 N1 Al1 137.6(3) . .
C1 N1 Al1 98.3(2) . .
C2 N2 C17 122.8(3) . .
C2 N2 Al1 105.5(3) . .
C17 N2 Al1 131.7(2) . .
N1 C1 C3 113.6(3) . .
N1 C1 C2 103.5(3) . .
C3 C1 C2 112.5(3) . .
N1 C1 C30 107.6(3) . .
C3 C1 C30 115.0(3) . .
C2 C1 C30 103.7(3) . .
N2 C2 C4 124.3(4) . .
N2 C2 C1 114.3(3) . .
C4 C2 C1 121.4(3) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 118.5(4) . .
C10 C5 N1 119.1(3) . .
C6 C5 N1 122.4(4) . .
C7 C6 C5 119.1(4) . .
C7 C6 C11 118.6(4) . .
C5 C6 C11 122.2(4) . .
C8 C7 C6 122.1(4) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 118.7(4) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 121.4(4) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C5 120.2(4) . .
C9 C10 C14 118.1(4) . .
C5 C10 C14 121.7(4) . .
C6 C11 C13 110.0(4) . .
C6 C11 C12 114.6(4) . .
C13 C11 C12 110.5(4) . .
C6 C11 H11 107.1 . .
C13 C11 H11 107.1 . .
C12 C11 H11 107.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C14 C10 111.3(4) . .
C16 C14 C15 111.6(4) . .
C10 C14 C15 112.1(4) . .
C16 C14 H14 107.2 . .
C10 C14 H14 107.2 . .
C15 C14 H14 107.2 . .
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 . .
C18 C17 C22 122.0(4) . .
C18 C17 N2 120.0(4) . .
C22 C17 N2 117.9(4) . .
C19 C18 C17 118.0(4) . .
C19 C18 C23 118.4(4) . .
C17 C18 C23 123.6(4) . .
C20 C19 C18 120.6(5) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 120.8(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C22 121.3(4) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C17 117.4(4) . .
C21 C22 C26 120.8(4) . .
C17 C22 C26 121.6(4) . .
C18 C23 C24 111.3(4) . .
C18 C23 C25 110.4(4) . .
C24 C23 C25 110.4(4) . .
C18 C23 H23 108.2 . .
C24 C23 H23 108.2 . .
C25 C23 H23 108.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 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 . .
C22 C26 C27 113.8(4) . .
C22 C26 C28 110.9(4) . .
C27 C26 C28 109.0(4) . .
C22 C26 H26 107.7 . .
C27 C26 H26 107.7 . .
C28 C26 H26 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28C 109.5 . .
C26 C28 H28B 109.5 . .
H28C C28 H28B 109.5 . .
C26 C28 H28A 109.5 . .
H28C C28 H28A 109.5 . .
H28B C28 H28A 109.5 . .
C30 C29 Al1 105.1(3) . .
C30 C29 H29 127.4 . .
Al1 C29 H29 127.4 . .
C29 C30 C31 123.8(4) . .
C29 C30 C1 113.9(3) . .
C31 C30 C1 122.3(3) . .
C36 C31 C32 117.5(4) . .
C36 C31 C30 118.4(4) . .
C32 C31 C30 124.1(4) . .
C33 C32 C31 121.2(5) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C34 C33 C32 120.5(5) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C35 119.2(4) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C35 C36 120.1(5) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C31 121.5(5) . .
C35 C36 H36 119.3 . .
C31 C36 H36 119.3 . .
C38 C37 C38 119.0(11) . 2_655
C38 C37 H37 120.5 . .
C38 C37 H37 120.5 2_655 .
C37 C38 C39 121.1(8) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C38 C39 C40 120.5(6) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C39 117.8(8) . 2_655
C39 C40 C41 121.1(4) . .
C39 C40 C41 121.1(4) 2_655 .
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 . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C42 C43 C44 122.4(8) . .
C42 C43 C48 117.6(8) . .
C44 C43 C48 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.855(3) .
Al1 C29 1.992(4) .
Al1 N2 2.060(3) .
Al1 Al1 2.574(2) 7_565
N1 C5 1.426(5) .
N1 C1 1.492(5) .
N2 C2 1.287(5) .
N2 C17 1.455(5) .
C1 C3 1.522(5) .
C1 C2 1.553(5) .
C1 C30 1.600(6) .
C2 C4 1.491(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.409(6) .
C5 C6 1.425(6) .
C6 C7 1.385(6) .
C6 C11 1.503(6) .
C7 C8 1.383(6) .
C7 H7 0.9500 .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.384(6) .
C9 H9 0.9500 .
C10 C14 1.522(6) .
C11 C13 1.527(6) .
C11 C12 1.528(6) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.511(6) .
C14 C15 1.531(6) .
C14 H14 1.0000 .
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 C18 1.407(6) .
C17 C22 1.409(6) .
C18 C19 1.403(6) .
C18 C23 1.515(6) .
C19 C20 1.373(7) .
C19 H19 0.9500 .
C20 C21 1.387(7) .
C20 H20 0.9500 .
C21 C22 1.392(6) .
C21 H21 0.9500 .
C22 C26 1.518(6) .
C23 C24 1.526(6) .
C23 C25 1.532(6) .
C23 H23 1.0000 .
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 C27 1.519(6) .
C26 C28 1.537(6) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28C 0.9800 .
C28 H28B 0.9800 .
C28 H28A 0.9800 .
C29 C30 1.333(5) .
C29 H29 0.9500 .
C30 C31 1.492(6) .
C31 C36 1.391(6) .
C31 C32 1.392(6) .
C32 C33 1.388(6) .
C32 H32 0.9500 .
C33 C34 1.380(7) .
C33 H33 0.9500 .
C34 C35 1.385(7) .
C34 H34 0.9500 .
C35 C36 1.388(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.350(9) .
C37 C38 1.350(9) 2_655
C37 H37 0.9500 .
C38 C39 1.376(9) .
C38 H38 0.9500 .
C39 C40 1.376(7) .
C39 H39 0.9500 .
C40 C39 1.376(7) 2_655
C40 C41 1.507(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.350(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
