#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:51:02 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128922.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_7128922
loop_
_publ_author_name
'Villegas-Escobar, Nery'
'Martínez, Javier'
'Matute, Ricardo A.'
'Saltarini, Sebastián'
'Daniliuc, Constantin G.'
'Gade, Lutz H.'
'Rojas, René S'
_publ_section_title
;
 Trapping an unusual pentacoordinate carbon atom in a neutral trialuminum
 complex.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10327
_journal_page_last               10330
_journal_paper_doi               10.1039/d1cc04265c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C37 H49 Al3 Cl2 N4'
_chemical_formula_weight         701.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7351(2)
_cell_length_b                   34.9337(7)
_cell_length_c                   11.2629(2)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      68.2847
_cell_measurement_theta_min      4.1412
_cell_volume                     3812.90(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            54025
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0399
_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)+(0.0458P)²+2.8523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6118
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04265c3.cif
_cod_data_source_block           dan9632
_cod_depositor_comments          'Adding full bibliography for 7128922.cif.'
_cod_database_code               7128922
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.27172(6) 0.39148(2) 0.41121(5) 0.01755(13) Uani d . . . 1.0 . .
Al Al2 0.07110(6) 0.43109(2) 0.70055(5) 0.01676(13) Uani d . . . 1.0 . .
Al Al3 0.18965(5) 0.35762(2) 0.63673(5) 0.01580(13) Uani d . . . 1.0 . .
N N1 0.44961(16) 0.37056(4) 0.47454(14) 0.0174(3) Uani d . . . 1.0 . .
N N2 0.36151(16) 0.33244(4) 0.61622(14) 0.0172(3) Uani d . . . 1.0 . .
N N3 0.21506(16) 0.42802(4) 0.83273(14) 0.0169(3) Uani d . . . 1.0 . .
N N4 0.24616(16) 0.36353(4) 0.80379(14) 0.0169(3) Uani d . . . 1.0 . .
C C1 0.46901(19) 0.34426(5) 0.55936(16) 0.0170(4) Uani d . . . 1.0 . .
C C2 0.6133(2) 0.32993(6) 0.59498(19) 0.0227(4) Uani d . . . 1.0 . .
H H2A 0.6443 0.3142 0.5305 0.034 Uiso calc U . R 1.0 . .
H H2B 0.6135 0.3145 0.6676 0.034 Uiso calc U . R 1.0 . .
H H2C 0.6757 0.3518 0.6099 0.034 Uiso calc U . R 1.0 . .
C C3 0.27602(19) 0.39571(5) 0.86761(16) 0.0165(4) Uani d . . . 1.0 . .
C C4 0.3863(2) 0.39577(5) 0.97129(18) 0.0218(4) Uani d . . . 1.0 . .
H H4A 0.4529 0.4162 0.9602 0.033 Uiso calc U . R 1.0 . .
H H4B 0.4338 0.371 0.9754 0.033 Uiso calc U . R 1.0 . .
H H4C 0.3438 0.4002 1.0455 0.033 Uiso calc U . R 1.0 . .
C C5 0.1644(2) 0.35132(6) 0.32062(19) 0.0253(4) Uani d . . . 1.0 . .
H H5A 0.1917 0.3503 0.2391 0.038 Uiso calc U . R 1.0 . .
H H5B 0.0658 0.3572 0.3182 0.038 Uiso calc U . R 1.0 . .
H H5C 0.1826 0.3265 0.3596 0.038 Uiso calc U . R 1.0 . .
C C6 0.3088(2) 0.43845(6) 0.32353(18) 0.0247(4) Uani d . . . 1.0 . .
H H6A 0.3634 0.4561 0.3767 0.037 Uiso calc U . R 1.0 . .
H H6B 0.2212 0.4506 0.2946 0.037 Uiso calc U . R 1.0 . .
H H6C 0.3603 0.432 0.2556 0.037 Uiso calc U . R 1.0 . .
C C7 -0.0862(2) 0.39980(6) 0.74082(19) 0.0238(4) Uani d . . . 1.0 . .
H H7A -0.052 0.3771 0.7854 0.036 Uiso calc U . R 1.0 . .
H H7B -0.1408 0.3918 0.6673 0.036 Uiso calc U . R 1.0 . .
H H7C -0.1442 0.4149 0.7898 0.036 Uiso calc U . R 1.0 . .
C C8 0.0297(2) 0.48519(5) 0.66483(18) 0.0235(4) Uani d . . . 1.0 . .
H H8A 0.0578 0.5008 0.7353 0.035 Uiso calc U . R 1.0 . .
H H8B -0.0697 0.4882 0.6433 0.035 Uiso calc U . R 1.0 . .
H H8C 0.0802 0.4935 0.5982 0.035 Uiso calc U . R 1.0 . .
C C9 0.1733(2) 0.40806(5) 0.56082(17) 0.0185(4) Uani d . . . 1.0 . .
H H9A 0.095(3) 0.4151(7) 0.508(2) 0.025(6) Uiso d . . . 1.0 . .
H H9B 0.233(3) 0.4280(7) 0.570(2) 0.029(6) Uiso d . . . 1.0 . .
C C10 0.0390(2) 0.32132(6) 0.60120(18) 0.0237(4) Uani d . . . 1.0 . .
H H10A 0.0051 0.3126 0.6758 0.036 Uiso calc U . R 1.0 . .
H H10B 0.0724 0.2993 0.5584 0.036 Uiso calc U . R 1.0 . .
H H10C -0.0361 0.3338 0.5515 0.036 Uiso calc U . R 1.0 . .
C C11 0.56871(19) 0.38247(5) 0.41587(17) 0.0191(4) Uani d . . . 1.0 . .
C C12 0.6062(2) 0.36190(6) 0.31736(19) 0.0248(4) Uani d . . . 1.0 . .
C C13 0.7197(2) 0.37457(7) 0.2612(2) 0.0312(5) Uani d . . . 1.0 . .
H H13 0.7465 0.361 0.1941 0.037 Uiso calc U . R 1.0 . .
C C14 0.7938(2) 0.40656(7) 0.3018(2) 0.0339(5) Uani d . . . 1.0 . .
H H14 0.8707 0.4148 0.2624 0.041 Uiso calc U . R 1.0 . .
C C15 0.7558(2) 0.42643(6) 0.3995(2) 0.0290(5) Uani d . . . 1.0 . .
H H15 0.8076 0.4482 0.4274 0.035 Uiso calc U . R 1.0 . .
C C16 0.6426(2) 0.41499(6) 0.45780(18) 0.0228(4) Uani d . . . 1.0 . .
C C17 0.5285(2) 0.32662(7) 0.2721(2) 0.0336(5) Uani d . . . 1.0 . .
H H17A 0.5395 0.3065 0.3328 0.05 Uiso calc U . R 1.0 . .
H H17B 0.5651 0.3177 0.1989 0.05 Uiso calc U . R 1.0 . .
H H17C 0.4303 0.3328 0.2553 0.05 Uiso calc U . R 1.0 . .
C C18 0.6019(2) 0.43697(6) 0.5632(2) 0.0284(5) Uani d . . . 1.0 . .
H H18A 0.6664 0.4582 0.5806 0.043 Uiso calc U . R 1.0 . .
H H18B 0.6044 0.42 0.6326 0.043 Uiso calc U . R 1.0 . .
H H18C 0.5083 0.4471 0.5454 0.043 Uiso calc U . R 1.0 . .
C C21 0.24472(19) 0.46247(5) 0.90240(17) 0.0174(4) Uani d . . . 1.0 . .
C C22 0.17502(19) 0.46855(5) 1.00390(17) 0.0193(4) Uani d . . . 1.0 . .
C C23 0.1988(2) 0.50296(6) 1.06570(18) 0.0235(4) Uani d . . . 1.0 . .
H H23 0.1539 0.5076 1.1356 0.028 Uiso calc U . R 1.0 . .
C C24 0.2867(2) 0.53036(6) 1.02664(19) 0.0252(4) Uani d . . . 1.0 . .
H H24 0.3009 0.5537 1.0693 0.03 Uiso calc U . R 1.0 . .
C C25 0.3537(2) 0.52397(6) 0.92611(19) 0.0239(4) Uani d . . . 1.0 . .
H H25 0.4136 0.543 0.9 0.029 Uiso calc U . R 1.0 . .
C C26 0.3346(2) 0.48980(5) 0.86210(17) 0.0206(4) Uani d . . . 1.0 . .
C C27 0.0767(2) 0.43935(6) 1.04687(18) 0.0238(4) Uani d . . . 1.0 . .
H H27A 0.0212 0.4283 0.9782 0.036 Uiso calc U . R 1.0 . .
H H27B 0.0159 0.4518 1.0997 0.036 Uiso calc U . R 1.0 . .
H H27C 0.1294 0.419 1.0906 0.036 Uiso calc U . R 1.0 . .
C C28 0.4084(2) 0.48294(6) 0.75335(19) 0.0260(4) Uani d . . . 1.0 . .
H H28A 0.3448 0.4872 0.6818 0.039 Uiso calc U . R 1.0 . .
H H28B 0.4424 0.4565 0.7539 0.039 Uiso calc U . R 1.0 . .
H H28C 0.4865 0.5007 0.7532 0.039 Uiso calc U . R 1.0 . .
C C31 0.37163(19) 0.29759(5) 0.68335(17) 0.0176(4) Uani d . . . 1.0 . .
C C32 0.4172(2) 0.26477(5) 0.63127(18) 0.0209(4) Uani d . . . 1.0 . .
H H32 0.4453 0.2661 0.5529 0.025 Uiso calc U . R 1.0 . .
C C33 0.4230(2) 0.22934(6) 0.69094(19) 0.0240(4) Uani d . . . 1.0 . .
H H33 0.4548 0.2072 0.6529 0.029 Uiso calc U . R 1.0 . .
C C34 0.3831(2) 0.22681(5) 0.80336(19) 0.0227(4) Uani d . . . 1.0 . .
H H34 0.3887 0.2029 0.8439 0.027 Uiso calc U . R 1.0 . .
C C35 0.33323(19) 0.25958(5) 0.86061(18) 0.0198(4) Uani d . . . 1.0 . .
C C36 0.2956(2) 0.25641(6) 0.97845(18) 0.0230(4) Uani d . . . 1.0 . .
H H36 0.3077 0.2327 1.0196 0.028 Uiso calc U . R 1.0 . .
C C37 0.2421(2) 0.28705(6) 1.03350(18) 0.0245(4) Uani d . . . 1.0 . .
H H37 0.2168 0.2847 1.1126 0.029 Uiso calc U . R 1.0 . .
C C38 0.2246(2) 0.32213(6) 0.97271(17) 0.0214(4) Uani d . . . 1.0 . .
H H38 0.1815 0.3427 1.0097 0.026 Uiso calc U . R 1.0 . .
C C39 0.26827(19) 0.32748(5) 0.86111(17) 0.0178(4) Uani d . . . 1.0 . .
C C40 0.32439(19) 0.29575(5) 0.80032(17) 0.0176(4) Uani d . . . 1.0 . .
C C41 0.1933(3) 0.22118(7) 0.4096(2) 0.0402(6) Uani d U . D 1.0 . .
H H41A 0.1039 0.2269 0.3635 0.048 Uiso calc U . R 1.0 A 1
H H41B 0.199 0.2361 0.4847 0.048 Uiso calc U . R 1.0 A 1
Cl Cl1 0.2060(9) 0.17133(11) 0.4417(4) 0.0521(12) Uani d U P D 0.56(4) B 1
Cl Cl2 0.3313(3) 0.23349(11) 0.3256(3) 0.0340(11) Uani d U P D 0.56(4) B 1
Cl Cl1A 0.1843(13) 0.1741(2) 0.4432(7) 0.075(2) Uani d U P D 0.44(4) B 2
Cl Cl2A 0.3220(8) 0.2362(2) 0.3267(5) 0.069(2) Uani d U P D 0.44(4) B 2
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'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Al1 C6 . . 107.29(8) ?
N1 Al1 C5 . . 109.28(8) ?
C6 Al1 C5 . . 116.55(9) ?
N1 Al1 C9 . . 105.50(7) ?
C6 Al1 C9 . . 107.03(8) ?
C5 Al1 C9 . . 110.59(9) ?
N1 Al1 Al3 . . 80.81(5) ?
C6 Al1 Al3 . . 146.78(7) ?
C5 Al1 Al3 . . 89.24(7) ?
C9 Al1 Al3 . . 40.95(5) ?
N3 Al2 C8 . . 109.14(8) ?
N3 Al2 C7 . . 108.19(8) ?
C8 Al2 C7 . . 115.58(9) ?
N3 Al2 C9 . . 101.19(7) ?
C8 Al2 C9 . . 108.51(8) ?
C7 Al2 C9 . . 113.21(8) ?
N3 Al2 Al3 . . 82.41(5) ?
C8 Al2 Al3 . . 150.38(7) ?
C7 Al2 Al3 . . 84.46(6) ?
C9 Al2 Al3 . . 41.87(5) ?
N4 Al3 N2 . . 89.75(7) ?
N4 Al3 C10 . . 114.23(8) ?
N2 Al3 C10 . . 108.88(8) ?
N4 Al3 C9 . . 109.55(8) ?
N2 Al3 C9 . . 113.23(8) ?
C10 Al3 C9 . . 117.83(9) ?
N4 Al3 Al2 . . 75.42(5) ?
N2 Al3 Al2 . . 142.84(5) ?
C10 Al3 Al2 . . 108.27(7) ?
C9 Al3 Al2 . . 45.71(6) ?
N4 Al3 Al1 . . 135.85(5) ?
N2 Al3 Al1 . . 76.83(5) ?
C10 Al3 Al1 . . 109.91(7) ?
C9 Al3 Al1 . . 44.59(6) ?
Al2 Al3 Al1 . . 90.30(2) ?
C1 N1 C11 . . 117.53(15) ?
C1 N1 Al1 . . 125.70(13) ?
C11 N1 Al1 . . 116.53(12) ?
C1 N2 C31 . . 119.72(15) ?
C1 N2 Al3 . . 130.02(13) ?
C31 N2 Al3 . . 110.01(12) ?
C3 N3 C21 . . 119.25(15) ?
C3 N3 Al2 . . 123.07(13) ?
C21 N3 Al2 . . 117.36(11) ?
C3 N4 C39 . . 118.66(15) ?
C3 N4 Al3 . . 129.64(13) ?
C39 N4 Al3 . . 111.48(12) ?
N1 C1 N2 . . 119.51(17) ?
N1 C1 C2 . . 119.12(17) ?
N2 C1 C2 . . 121.27(16) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N3 C3 N4 . . 119.09(16) ?
N3 C3 C4 . . 119.76(16) ?
N4 C3 C4 . . 120.94(16) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Al1 C5 H5A . . 109.5 ?
Al1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Al1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
Al1 C6 H6A . . 109.5 ?
Al1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
Al1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
Al2 C7 H7A . . 109.5 ?
Al2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Al2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Al2 C8 H8A . . 109.5 ?
Al2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Al2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Al3 C9 Al1 . . 94.47(8) ?
Al3 C9 Al2 . . 92.42(8) ?
Al1 C9 Al2 . . 173.10(11) ?
Al3 C9 H9A . . 122.1(14) ?
Al1 C9 H9A . . 88.1(14) ?
Al2 C9 H9A . . 87.9(14) ?
Al3 C9 H9B . . 128.2(16) ?
Al1 C9 H9B . . 88.1(16) ?
Al2 C9 H9B . . 87.9(16) ?
H9A C9 H9B . . 110.(2) ?
Al3 C10 H10A . . 109.5 ?
Al3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Al3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 121.26(18) ?
C12 C11 N1 . . 119.63(17) ?
C16 C11 N1 . . 119.10(17) ?
C13 C12 C11 . . 118.3(2) ?
C13 C12 C17 . . 119.93(19) ?
C11 C12 C17 . . 121.80(18) ?
C14 C13 C12 . . 121.1(2) ?
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.9(2) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 121.0(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C15 C16 C11 . . 118.49(19) ?
C15 C16 C18 . . 120.46(19) ?
C11 C16 C18 . . 121.04(18) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 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 ?
C26 C21 C22 . . 121.86(17) ?
C26 C21 N3 . . 119.26(17) ?
C22 C21 N3 . . 118.73(16) ?
C23 C22 C21 . . 117.85(18) ?
C23 C22 C27 . . 120.11(18) ?
C21 C22 C27 . . 122.04(17) ?
C24 C23 C22 . . 121.00(19) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C25 C24 C23 . . 120.32(18) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.83(19) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C25 C26 C21 . . 118.14(18) ?
C25 C26 C28 . . 120.55(18) ?
C21 C26 C28 . . 121.32(17) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C32 C31 N2 . . 119.39(17) ?
C32 C31 C40 . . 119.74(17) ?
N2 C31 C40 . . 120.67(16) ?
C31 C32 C33 . . 121.87(18) ?
C31 C32 H32 . . 119.1 ?
C33 C32 H32 . . 119.1 ?
C34 C33 C32 . . 119.93(18) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.61(18) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C36 C35 C34 . . 119.51(18) ?
C36 C35 C40 . . 120.30(18) ?
C34 C35 C40 . . 120.17(18) ?
C37 C36 C35 . . 120.59(18) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C38 . . 119.73(19) ?
C36 C37 H37 . . 120.1 ?
C38 C37 H37 . . 120.1 ?
C39 C38 C37 . . 121.95(18) ?
C39 C38 H38 . . 119.0 ?
C37 C38 H38 . . 119.0 ?
C38 C39 N4 . . 119.21(17) ?
C38 C39 C40 . . 119.61(17) ?
N4 C39 C40 . . 120.96(16) ?
C35 C40 C31 . . 117.63(17) ?
C35 C40 C39 . . 117.55(17) ?
C31 C40 C39 . . 124.82(17) ?
Cl1A C41 Cl2A . . 118.4(7) ?
Cl2 C41 Cl1 . . 107.7(3) ?
Cl2 C41 H41A . . 110.2 ?
Cl1 C41 H41A . . 110.2 ?
Cl2 C41 H41B . . 110.2 ?
Cl1 C41 H41B . . 110.2 ?
H41A C41 H41B . . 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 N1 . 1.9511(17) ?
Al1 C6 . 1.966(2) ?
Al1 C5 . 1.974(2) ?
Al1 C9 . 2.098(2) ?
Al1 Al3 . 2.9793(8) ?
Al2 N3 . 1.9479(16) ?
Al2 C8 . 1.966(2) ?
Al2 C7 . 1.970(2) ?
Al2 C9 . 2.100(2) ?
Al2 Al3 . 2.9316(8) ?
Al3 N4 . 1.9205(16) ?
Al3 N2 . 1.9234(16) ?
Al3 C10 . 1.951(2) ?
Al3 C9 . 1.958(2) ?
N1 C1 . 1.326(2) ?
N1 C11 . 1.449(2) ?
N2 C1 . 1.343(2) ?
N2 C31 . 1.432(2) ?
N3 C3 . 1.318(2) ?
N3 C21 . 1.450(2) ?
N4 C3 . 1.351(2) ?
N4 C39 . 1.422(2) ?
C1 C2 . 1.509(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 C4 . 1.509(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.95(3) ?
C9 H9B . 0.90(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.399(3) ?
C11 C16 . 1.402(3) ?
C12 C13 . 1.396(3) ?
C12 C17 . 1.509(3) ?
C13 C14 . 1.384(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.394(3) ?
C15 H15 . 0.95 ?
C16 C18 . 1.499(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C21 C26 . 1.400(3) ?
C21 C22 . 1.400(3) ?
C22 C23 . 1.397(3) ?
C22 C27 . 1.509(3) ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.378(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.398(3) ?
C25 H25 . 0.95 ?
C26 C28 . 1.497(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C31 C32 . 1.380(3) ?
C31 C40 . 1.438(3) ?
C32 C33 . 1.407(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.362(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.422(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.414(3) ?
C35 C40 . 1.433(3) ?
C36 C37 . 1.365(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.406(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.377(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.438(3) ?
C41 Cl1A . 1.692(8) ?
C41 Cl2A . 1.715(7) ?
C41 Cl2 . 1.769(3) ?
C41 Cl1 . 1.780(5) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C1 N2 . . . . 179.88(16) ?
Al1 N1 C1 N2 . . . . -6.0(2) ?
C11 N1 C1 C2 . . . . 3.5(2) ?
Al1 N1 C1 C2 . . . . 177.57(13) ?
C31 N2 C1 N1 . . . . 163.20(16) ?
Al3 N2 C1 N1 . . . . -23.1(3) ?
C31 N2 C1 C2 . . . . -20.5(3) ?
Al3 N2 C1 C2 . . . . 153.19(15) ?
C21 N3 C3 N4 . . . . 178.75(16) ?
Al2 N3 C3 N4 . . . . 5.4(2) ?
C21 N3 C3 C4 . . . . -6.4(3) ?
Al2 N3 C3 C4 . . . . -179.73(13) ?
C39 N4 C3 N3 . . . . -156.86(17) ?
Al3 N4 C3 N3 . . . . 29.0(3) ?
C39 N4 C3 C4 . . . . 28.4(3) ?
Al3 N4 C3 C4 . . . . -145.84(15) ?
C1 N1 C11 C12 . . . . 86.8(2) ?
Al1 N1 C11 C12 . . . . -87.86(19) ?
C1 N1 C11 C16 . . . . -94.5(2) ?
Al1 N1 C11 C16 . . . . 90.86(19) ?
C16 C11 C12 C13 . . . . 0.0(3) ?
N1 C11 C12 C13 . . . . 178.67(18) ?
C16 C11 C12 C17 . . . . 179.33(19) ?
N1 C11 C12 C17 . . . . -2.0(3) ?
C11 C12 C13 C14 . . . . 0.2(3) ?
C17 C12 C13 C14 . . . . -179.2(2) ?
C12 C13 C14 C15 . . . . 0.2(3) ?
C13 C14 C15 C16 . . . . -0.6(3) ?
C14 C15 C16 C11 . . . . 0.7(3) ?
C14 C15 C16 C18 . . . . -179.6(2) ?
C12 C11 C16 C15 . . . . -0.4(3) ?
N1 C11 C16 C15 . . . . -179.12(17) ?
C12 C11 C16 C18 . . . . 179.89(19) ?
N1 C11 C16 C18 . . . . 1.2(3) ?
C3 N3 C21 C26 . . . . 102.5(2) ?
Al2 N3 C21 C26 . . . . -83.82(19) ?
C3 N3 C21 C22 . . . . -81.8(2) ?
Al2 N3 C21 C22 . . . . 91.87(18) ?
C26 C21 C22 C23 . . . . -0.6(3) ?
N3 C21 C22 C23 . . . . -176.21(16) ?
C26 C21 C22 C27 . . . . 179.29(18) ?
N3 C21 C22 C27 . . . . 3.7(3) ?
C21 C22 C23 C24 . . . . 1.0(3) ?
C27 C22 C23 C24 . . . . -178.90(19) ?
C22 C23 C24 C25 . . . . -0.6(3) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C24 C25 C26 C21 . . . . 0.6(3) ?
C24 C25 C26 C28 . . . . -179.62(19) ?
C22 C21 C26 C25 . . . . -0.1(3) ?
N3 C21 C26 C25 . . . . 175.41(17) ?
C22 C21 C26 C28 . . . . -179.95(18) ?
N3 C21 C26 C28 . . . . -4.4(3) ?
C1 N2 C31 C32 . . . . -49.9(2) ?
Al3 N2 C31 C32 . . . . 135.23(16) ?
C1 N2 C31 C40 . . . . 135.17(18) ?
Al3 N2 C31 C40 . . . . -39.7(2) ?
N2 C31 C32 C33 . . . . -176.98(18) ?
C40 C31 C32 C33 . . . . -2.0(3) ?
C31 C32 C33 C34 . . . . 0.0(3) ?
C32 C33 C34 C35 . . . . 1.0(3) ?
C33 C34 C35 C36 . . . . -178.46(19) ?
C33 C34 C35 C40 . . . . 0.0(3) ?
C34 C35 C36 C37 . . . . -177.29(19) ?
C40 C35 C36 C37 . . . . 4.2(3) ?
C35 C36 C37 C38 . . . . -0.2(3) ?
C36 C37 C38 C39 . . . . -4.3(3) ?
C37 C38 C39 N4 . . . . 179.31(18) ?
C37 C38 C39 C40 . . . . 4.6(3) ?
C3 N4 C39 C38 . . . . 45.4(2) ?
Al3 N4 C39 C38 . . . . -139.36(15) ?
C3 N4 C39 C40 . . . . -139.93(18) ?
Al3 N4 C39 C40 . . . . 35.3(2) ?
C36 C35 C40 C31 . . . . 176.47(17) ?
C34 C35 C40 C31 . . . . -2.0(3) ?
C36 C35 C40 C39 . . . . -3.8(3) ?
C34 C35 C40 C39 . . . . 177.72(17) ?
C32 C31 C40 C35 . . . . 3.0(3) ?
N2 C31 C40 C35 . . . . 177.85(16) ?
C32 C31 C40 C39 . . . . -176.71(18) ?
N2 C31 C40 C39 . . . . -1.8(3) ?
C38 C39 C40 C35 . . . . -0.5(3) ?
N4 C39 C40 C35 . . . . -175.11(16) ?
C38 C39 C40 C31 . . . . 179.17(18) ?
N4 C39 C40 C31 . . . . 4.6(3) ?
