#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024669.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_7024669
loop_
_publ_author_name
'Jurca, Titel'
'Dawson, Karl'
'Mallov, Ian'
'Burchell, Tara'
'Yap, Glenn P. A.'
'Richeson, Darrin S.'
_publ_section_title
;
 Disproportionation and radical formation in the coordination of
 "GaI" with bis(imino)pyridines.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1266
_journal_page_last               1272
_journal_paper_doi               10.1039/b920047a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C47.75 H55.75 Al2 Cl8.25 N3'
_chemical_formula_weight         1018.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.124(4)
_cell_length_b                   18.054(5)
_cell_length_c                   22.939(6)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.07
_cell_measurement_theta_min      2.69
_cell_volume                     6263(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2118
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13

Void space analysis consistent with three chloroform
molecules of crystallization per unit cell.

;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1242P)²+1.0905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                3987
_reflns_number_total             5690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920047a.txt
_cod_data_source_block           darr038s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7024669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.78571(10) 0.2500 0.75026(5) 0.0669(4) Uani 1 2 d S . .
Al2 Al 0.93192(11) 0.2500 0.48905(5) 0.0687(4) Uani 1 2 d S . .
Cl1 Cl 0.64556(11) 0.2500 0.74332(8) 0.1031(5) Uani 1 2 d S . .
Cl2 Cl 0.84246(13) 0.2500 0.83520(5) 0.0944(5) Uani 1 2 d S . .
Cl3 Cl 0.90131(11) 0.2500 0.39880(5) 0.0924(5) Uani 1 2 d S . .
Cl4 Cl 1.00997(9) 0.15534(6) 0.50875(4) 0.0968(4) Uani 1 1 d . . .
Cl5 Cl 0.81836(11) 0.2500 0.54312(6) 0.0984(5) Uani 1 2 d S . .
N1 N 0.8816(2) 0.2500 0.69360(13) 0.0539(8) Uani 1 2 d S . .
N2 N 0.79964(18) 0.13941(15) 0.73257(10) 0.0631(7) Uani 1 1 d . . .
C1 C 1.0419(3) 0.2500 0.64014(17) 0.0619(11) Uani 1 2 d S . .
H1A H 1.0982 0.2500 0.6217 0.074 Uiso 1 2 calc SR . .
C2 C 1.0014(2) 0.18378(19) 0.65338(12) 0.0600(8) Uani 1 1 d . . .
H2A H 1.0289 0.1380 0.6441 0.072 Uiso 1 1 calc R . .
C3 C 0.9194(2) 0.18541(17) 0.68057(11) 0.0555(7) Uani 1 1 d . . .
C4 C 0.8656(2) 0.12072(17) 0.70040(12) 0.0595(8) Uani 1 1 d . . .
C5 C 0.9077(2) 0.0363(2) 0.62070(14) 0.0728(9) Uani 1 1 d . . .
H5A H 0.9086 0.0779 0.5954 0.087 Uiso 1 1 calc R . .
C6 C 0.9250(3) -0.0333(2) 0.59895(18) 0.0887(11) Uani 1 1 d . . .
H6A H 0.9359 -0.0399 0.5585 0.106 Uiso 1 1 calc R . .
C7 C 0.9265(3) -0.0921(2) 0.63517(19) 0.0966(13) Uani 1 1 d . . .
H7A H 0.9393 -0.1398 0.6199 0.116 Uiso 1 1 calc R . .
C8 C 0.9098(3) -0.0842(2) 0.69399(19) 0.0925(12) Uani 1 1 d . . .
H8A H 0.9121 -0.1262 0.7188 0.111 Uiso 1 1 calc R . .
C9 C 0.8896(3) -0.01544(19) 0.71692(17) 0.0757(10) Uani 1 1 d . . .
H9A H 0.8766 -0.0102 0.7572 0.091 Uiso 1 1 calc R . .
C10 C 0.8886(2) 0.04611(18) 0.68025(14) 0.0655(8) Uani 1 1 d . . .
C11 C 0.6734(3) 0.0479(2) 0.72942(15) 0.0812(11) Uani 1 1 d . . .
C12 C 0.6288(3) -0.0037(3) 0.76360(17) 0.0963(13) Uani 1 1 d . . .
H12A H 0.5808 -0.0297 0.7464 0.116 Uiso 1 1 calc R . .
C13 C 0.6497(3) -0.0194(2) 0.82083(17) 0.0957(13) Uani 1 1 d . . .
H13A H 0.6172 -0.0564 0.8410 0.115 Uiso 1 1 calc R . .
C14 C 0.7166(3) 0.0176(2) 0.84932(15) 0.0801(11) Uani 1 1 d . A .
C15 C 0.7616(3) 0.06992(19) 0.81707(13) 0.0716(9) Uani 1 1 d . . .
H15A H 0.8076 0.0974 0.8351 0.086 Uiso 1 1 calc R . .
C16 C 0.7414(2) 0.08376(19) 0.75838(13) 0.0691(9) Uani 1 1 d . . .
C17 C 0.6389(3) 0.0580(3) 0.66577(17) 0.0942(13) Uani 1 1 d . . .
C18 C 0.6856(3) 0.1182(2) 0.62932(15) 0.0862(11) Uani 1 1 d . . .
H18A H 0.7467 0.1030 0.6215 0.129 Uiso 1 1 calc R . .
H18B H 0.6857 0.1650 0.6510 0.129 Uiso 1 1 calc R . .
H18C H 0.6542 0.1248 0.5923 0.129 Uiso 1 1 calc R . .
C19 C 0.6507(4) -0.0160(3) 0.63367(19) 0.1248(19) Uani 1 1 d . . .
H19A H 0.7129 -0.0310 0.6354 0.187 Uiso 1 1 calc R . .
H19B H 0.6328 -0.0102 0.5929 0.187 Uiso 1 1 calc R . .
H19C H 0.6140 -0.0539 0.6523 0.187 Uiso 1 1 calc R . .
C20 C 0.5408(3) 0.0821(4) 0.6689(2) 0.128(2) Uani 1 1 d . . .
H20A H 0.5195 0.0938 0.6296 0.191 Uiso 1 1 calc R . .
H20B H 0.5355 0.1260 0.6937 0.191 Uiso 1 1 calc R . .
H20C H 0.5054 0.0417 0.6854 0.191 Uiso 1 1 calc R . .
C21 C 0.7430(3) 0.0016(2) 0.91251(15) 0.0862(11) Uani 1 1 d D . .
C22 C 0.6730(6) -0.0445(5) 0.9441(3) 0.132(3) Uani 0.708(6) 1 d PD A 1
H22A H 0.6143 -0.0235 0.9367 0.198 Uiso 0.708(6) 1 calc PR A 1
H22B H 0.6849 -0.0440 0.9861 0.198 Uiso 0.708(6) 1 calc PR A 1
H22C H 0.6749 -0.0956 0.9298 0.198 Uiso 0.708(6) 1 calc PR A 1
C23 C 0.7394(6) 0.0781(4) 0.9465(2) 0.126(3) Uani 0.708(6) 1 d PD A 1
H23A H 0.6800 0.0993 0.9431 0.189 Uiso 0.708(6) 1 calc PR A 1
H23B H 0.7826 0.1124 0.9296 0.189 Uiso 0.708(6) 1 calc PR A 1
H23C H 0.7534 0.0698 0.9877 0.189 Uiso 0.708(6) 1 calc PR A 1
C24 C 0.8324(6) -0.0297(7) 0.9139(4) 0.176(6) Uani 0.708(6) 1 d PD A 1
H24A H 0.8537 -0.0370 0.8740 0.264 Uiso 0.708(6) 1 calc PR A 1
H24B H 0.8312 -0.0775 0.9343 0.264 Uiso 0.708(6) 1 calc PR A 1
H24C H 0.8721 0.0043 0.9345 0.264 Uiso 0.708(6) 1 calc PR A 1
C22' C 0.6673(11) 0.0012(11) 0.9538(9) 0.132(3) Uani 0.292(6) 1 d PD A 2
H22D H 0.6229 -0.0346 0.9405 0.198 Uiso 0.292(6) 1 calc PR A 2
H22E H 0.6408 0.0507 0.9553 0.198 Uiso 0.292(6) 1 calc PR A 2
H22F H 0.6881 -0.0127 0.9927 0.198 Uiso 0.292(6) 1 calc PR A 2
C23' C 0.8223(12) 0.0441(11) 0.9343(6) 0.126(3) Uani 0.292(6) 1 d PD A 2
H23D H 0.8699 0.0413 0.9054 0.189 Uiso 0.292(6) 1 calc PR A 2
H23E H 0.8426 0.0225 0.9712 0.189 Uiso 0.292(6) 1 calc PR A 2
H23F H 0.8059 0.0960 0.9406 0.189 Uiso 0.292(6) 1 calc PR A 2
C24' C 0.7768(14) -0.0825(8) 0.9114(9) 0.176(6) Uani 0.292(6) 1 d PD A 2
H24D H 0.7278 -0.1152 0.9002 0.264 Uiso 0.292(6) 1 calc PR A 2
H24E H 0.7982 -0.0965 0.9502 0.264 Uiso 0.292(6) 1 calc PR A 2
H24F H 0.8249 -0.0875 0.8830 0.264 Uiso 0.292(6) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
N1 Al1 N2 77.95(8) . .
N1 Al1 N2 77.95(8) . 7_565
N2 Al1 N2 154.20(15) . 7_565
N1 Al1 Cl1 133.82(13) . .
N2 Al1 Cl1 95.03(9) . .
N2 Al1 Cl1 95.03(9) 7_565 .
N1 Al1 Cl2 108.11(13) . .
N2 Al1 Cl2 98.04(8) . .
N2 Al1 Cl2 98.04(8) 7_565 .
Cl1 Al1 Cl2 118.07(9) . .
Cl5 Al2 Cl3 113.23(10) . .
Cl5 Al2 Cl4 109.01(6) . .
Cl3 Al2 Cl4 109.19(5) . .
Cl5 Al2 Cl4 109.01(6) . 7_565
Cl3 Al2 Cl4 109.19(5) . 7_565
Cl4 Al2 Cl4 107.03(10) . 7_565
C3 N1 C3 122.1(4) 7_565 .
C3 N1 Al1 117.98(17) 7_565 .
C3 N1 Al1 117.98(18) . .
C4 N2 C16 121.3(3) . .
C4 N2 Al1 116.7(2) . .
C16 N2 Al1 121.9(2) . .
C2 C1 C2 120.4(4) . 7_565
C2 C1 H1A 119.8 . .
C2 C1 H1A 119.8 7_565 .
C1 C2 C3 118.6(3) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
N1 C3 C2 120.2(3) . .
N1 C3 C4 112.5(3) . .
C2 C3 C4 127.3(3) . .
N2 C4 C10 127.3(3) . .
N2 C4 C3 113.1(3) . .
C10 C4 C3 119.5(3) . .
C6 C5 C10 120.4(4) . .
C6 C5 H5A 119.8 . .
C10 C5 H5A 119.8 . .
C7 C6 C5 119.9(4) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C6 C7 C8 121.2(4) . .
C6 C7 H7A 119.4 . .
C8 C7 H7A 119.4 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C8 C9 C10 119.3(4) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
C9 C10 C5 118.9(3) . .
C9 C10 C4 123.0(3) . .
C5 C10 C4 118.0(3) . .
C16 C11 C12 113.8(3) . .
C16 C11 C17 129.9(3) . .
C12 C11 C17 116.3(3) . .
C13 C12 C11 124.2(4) . .
C13 C12 H12A 117.9 . .
C11 C12 H12A 117.9 . .
C14 C13 C12 121.4(4) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 116.1(3) . .
C13 C14 C21 123.4(3) . .
C15 C14 C21 120.5(3) . .
C14 C15 C16 122.0(4) . .
C14 C15 H15A 119.0 . .
C16 C15 H15A 119.0 . .
C11 C16 C15 122.6(3) . .
C11 C16 N2 125.1(3) . .
C15 C16 N2 112.3(3) . .
C19 C17 C18 107.4(4) . .
C19 C17 C20 112.3(4) . .
C18 C17 C20 105.4(4) . .
C19 C17 C11 107.9(4) . .
C18 C17 C11 115.9(3) . .
C20 C17 C11 108.0(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C21 C22' 134.0(10) . .
C24 C21 C23' 57.0(8) . .
C22' C21 C23' 113.8(9) . .
C24 C21 C14 109.5(4) . .
C22' C21 C14 113.8(10) . .
C23' C21 C14 115.2(6) . .
C24 C21 C22 114.7(6) . .
C22' C21 C22 33.1(7) . .
C23' C21 C22 132.0(7) . .
C14 C21 C22 111.8(4) . .
C24 C21 C23 110.9(6) . .
C22' C21 C23 70.4(8) . .
C23' C21 C23 54.7(8) . .
C14 C21 C23 107.0(4) . .
C22 C21 C23 102.5(5) . .
C24 C21 C24' 48.7(7) . .
C22' C21 C24' 104.6(8) . .
C23' C21 C24' 103.5(9) . .
C14 C21 C24' 104.2(8) . .
C22 C21 C24' 73.3(8) . .
C23 C21 C24' 147.6(9) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.947(3) .
Al1 N2 2.048(3) .
Al1 N2 2.048(3) 7_565
Al1 Cl1 2.126(2) .
Al1 Cl2 2.129(2) .
Al2 Cl5 2.118(2) .
Al2 Cl3 2.1214(19) .
Al2 Cl4 2.1256(15) .
Al2 Cl4 2.1256(15) 7_565
N1 C3 1.333(3) 7_565
N1 C3 1.333(3) .
N2 C4 1.285(4) .
N2 C16 1.461(4) .
C1 C2 1.377(4) .
C1 C2 1.377(4) 7_565
C1 H1A 0.9500 .
C2 C3 1.389(4) .
C2 H2A 0.9500 .
C3 C4 1.494(4) .
C4 C10 1.466(4) .
C5 C6 1.377(5) .
C5 C10 1.407(4) .
C5 H5A 0.9500 .
C6 C7 1.348(6) .
C6 H6A 0.9500 .
C7 C8 1.380(6) .
C7 H7A 0.9500 .
C8 C9 1.382(5) .
C8 H8A 0.9500 .
C9 C10 1.394(5) .
C9 H9A 0.9500 .
C11 C16 1.386(5) .
C11 C12 1.391(5) .
C11 C17 1.561(5) .
C12 C13 1.380(6) .
C12 H12A 0.9500 .
C13 C14 1.377(5) .
C13 H13A 0.9500 .
C14 C15 1.380(5) .
C14 C21 1.531(5) .
C15 C16 1.403(4) .
C15 H15A 0.9500 .
C17 C19 1.535(7) .
C17 C18 1.543(5) .
C17 C20 1.548(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C24 1.466(8) .
C21 C22' 1.486(12) .
C21 C23' 1.508(11) .
C21 C22 1.531(7) .
C21 C23 1.586(7) .
C21 C24' 1.603(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
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_4
N2 Al1 N1 C3 -176.9(3) . 7_565
N2 Al1 N1 C3 12.4(3) 7_565 7_565
Cl1 Al1 N1 C3 97.8(3) . 7_565
Cl2 Al1 N1 C3 -82.2(3) . 7_565
N2 Al1 N1 C3 -12.4(3) . .
N2 Al1 N1 C3 176.9(3) 7_565 .
Cl1 Al1 N1 C3 -97.8(3) . .
Cl2 Al1 N1 C3 82.2(3) . .
N1 Al1 N2 C4 7.1(2) . .
N2 Al1 N2 C4 28.3(6) 7_565 .
Cl1 Al1 N2 C4 140.9(2) . .
Cl2 Al1 N2 C4 -99.8(2) . .
N1 Al1 N2 C16 -177.0(3) . .
N2 Al1 N2 C16 -155.8(3) 7_565 .
Cl1 Al1 N2 C16 -43.2(3) . .
Cl2 Al1 N2 C16 76.1(3) . .
C2 C1 C2 C3 -0.4(6) 7_565 .
C3 N1 C3 C2 1.1(5) 7_565 .
Al1 N1 C3 C2 -162.7(2) . .
C3 N1 C3 C4 178.9(2) 7_565 .
Al1 N1 C3 C4 15.1(4) . .
C1 C2 C3 N1 -0.3(4) . .
C1 C2 C3 C4 -177.8(3) . .
C16 N2 C4 C10 5.9(5) . .
Al1 N2 C4 C10 -178.2(3) . .
C16 N2 C4 C3 -177.3(3) . .
Al1 N2 C4 C3 -1.3(3) . .
N1 C3 C4 N2 -8.5(4) . .
C2 C3 C4 N2 169.2(3) . .
N1 C3 C4 C10 168.6(3) . .
C2 C3 C4 C10 -13.7(4) . .
C10 C5 C6 C7 -2.1(6) . .
C5 C6 C7 C8 0.9(7) . .
C6 C7 C8 C9 1.0(7) . .
C7 C8 C9 C10 -1.6(6) . .
C8 C9 C10 C5 0.4(5) . .
C8 C9 C10 C4 178.2(4) . .
C6 C5 C10 C9 1.5(6) . .
C6 C5 C10 C4 -176.5(3) . .
N2 C4 C10 C9 -46.5(5) . .
C3 C4 C10 C9 136.8(3) . .
N2 C4 C10 C5 131.4(4) . .
C3 C4 C10 C5 -45.3(4) . .
C16 C11 C12 C13 -0.8(7) . .
C17 C11 C12 C13 -179.5(5) . .
C11 C12 C13 C14 1.9(8) . .
C12 C13 C14 C15 -0.8(7) . .
C12 C13 C14 C21 -179.3(4) . .
C13 C14 C15 C16 -1.2(6) . .
C21 C14 C15 C16 177.4(4) . .
C12 C11 C16 C15 -1.2(6) . .
C17 C11 C16 C15 177.3(4) . .
C12 C11 C16 N2 178.9(4) . .
C17 C11 C16 N2 -2.6(7) . .
C14 C15 C16 C11 2.2(6) . .
C14 C15 C16 N2 -177.9(3) . .
C4 N2 C16 C11 -80.0(5) . .
Al1 N2 C16 C11 104.3(4) . .
C4 N2 C16 C15 100.1(4) . .
Al1 N2 C16 C15 -75.6(4) . .
C16 C11 C17 C19 118.9(5) . .
C12 C11 C17 C19 -62.7(5) . .
C16 C11 C17 C18 -1.6(7) . .
C12 C11 C17 C18 176.8(4) . .
C16 C11 C17 C20 -119.5(5) . .
C12 C11 C17 C20 58.9(5) . .
C13 C14 C21 C24 113.8(7) . .
C15 C14 C21 C24 -64.7(7) . .
C13 C14 C21 C22' -50.3(10) . .
C15 C14 C21 C22' 131.3(9) . .
C13 C14 C21 C23' 175.7(10) . .
C15 C14 C21 C23' -2.8(11) . .
C13 C14 C21 C22 -14.4(7) . .
C15 C14 C21 C22 167.2(5) . .
C13 C14 C21 C23 -125.9(5) . .
C15 C14 C21 C23 55.7(6) . .
C13 C14 C21 C24' 63.0(9) . .
C15 C14 C21 C24' -115.5(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 0.000 0.001 1946.0 180.1
