#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:08:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178637 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/48/4074841.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_4074841
loop_
_publ_author_name
'Knijnenburg, Quinten'
'Smits, Jan M. M.'
'Budzelaar, Peter H. M.'
_publ_contact_author
;
        Drs. Q. Knijnenburg
        Department of Metal-Organic Chemistry
        Radboud University Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_section_title
;
 Reaction of the Diimine Pyridine Ligand with Aluminum Alkyls:  An
 Unexpectedly Complex Reaction
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1036
_journal_paper_doi               10.1021/om050936m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C40 H51 Al2 Cl6 N3'
_chemical_formula_weight         840.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_date             2005-04-13
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.292(5)
_cell_length_b                   13.808(3)
_cell_length_c                   27.336(5)
_cell_measurement_reflns_used    110254
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      22.000
_cell_measurement_theta_min      4.510
_cell_volume                     8967(3)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and 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  0.1279
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110254
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         4.51
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         10903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0968
_refine_ls_R_factor_obs          0.0968
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0912P)²+48.6697P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2422
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_obs         0.2133
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                7112
_reflns_number_observed          7112
_reflns_number_total             10903
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050936msi20051031_103418.cif
_cod_data_source_block           KWIN12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (108
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (168 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8966(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074841
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
Al1A Al 0.93095(9) 0.79070(16) 0.14662(8) 0.0320(6) Uani 1 d .
Cl1A Cl 0.98212(9) 0.80357(16) 0.09285(7) 0.0496(6) Uani 1 d .
Cl2A Cl 0.87547(8) 0.90915(15) 0.14454(8) 0.0489(6) Uani 1 d .
N1A N 0.9580(2) 0.6685(5) 0.1793(2) 0.0340(15) Uani 1 d .
N2A N 0.9881(2) 0.8358(5) 0.2103(2) 0.0376(16) Uani 1 d .
N3A N 0.8708(2) 0.6920(4) 0.1120(2) 0.0339(15) Uani 1 d .
C1A C 1.0672(4) 0.7818(8) 0.2781(3) 0.065(3) Uani 1 d .
H1A H 1.0693 0.8493 0.2881 0.098 Uiso 1 calc R
H1B H 1.1020 0.7631 0.2688 0.098 Uiso 1 calc R
H1C H 1.0612 0.7419 0.3057 0.098 Uiso 1 calc R
C2A C 1.0191(3) 0.7681(7) 0.2343(3) 0.041(2) Uani 1 d .
C3A C 1.0027(3) 0.6697(6) 0.2164(3) 0.040(2) Uani 1 d .
C4A C 1.0276(3) 0.5828(7) 0.2355(3) 0.047(2) Uani 1 d .
H4A H 1.0598 0.5825 0.2615 0.057 Uiso 1 calc R
C5A C 1.0040(4) 0.4978(7) 0.2154(3) 0.052(2) Uani 1 d .
H5A H 1.0207 0.4386 0.2274 0.062 Uiso 1 calc R
C6A C 0.9563(4) 0.4974(6) 0.1781(3) 0.047(2) Uani 1 d .
H6A H 0.9392 0.4389 0.1655 0.056 Uiso 1 calc R
C7A C 0.9341(3) 0.5861(6) 0.1596(3) 0.039(2) Uani 1 d .
C8A C 0.8826(3) 0.6021(6) 0.1210(3) 0.038(2) Uani 1 d .
C9A C 0.8499(4) 0.5175(6) 0.0970(4) 0.058(2) Uani 1 d .
H9A H 0.8151 0.5398 0.0758 0.087 Uiso 1 calc R
H9B H 0.8414 0.4748 0.1226 0.087 Uiso 1 calc R
H9C H 0.8718 0.4827 0.0768 0.087 Uiso 1 calc R
C10A C 0.9959(3) 0.9363(6) 0.2273(3) 0.038(2) Uani 1 d .
C11A C 1.0361(3) 0.9943(6) 0.2125(3) 0.047(2) Uani 1 d .
C12A C 1.0390(4) 1.0903(7) 0.2290(3) 0.060(3) Uani 1 d .
H12A H 1.0665 1.1312 0.2205 0.072 Uiso 1 calc R
C13A C 1.0041(5) 1.1264(8) 0.2567(4) 0.067(3) Uani 1 d .
H13A H 1.0069 1.1917 0.2665 0.081 Uiso 1 calc R
C14A C 0.9640(4) 1.0674(8) 0.2706(3) 0.063(3) Uani 1 d .
H14A H 0.9400 1.0935 0.2900 0.076 Uiso 1 calc R
C15A C 0.9584(3) 0.9698(7) 0.2566(3) 0.048(2) Uani 1 d .
C16A C 1.0751(3) 0.9605(7) 0.1803(3) 0.057(2) Uani 1 d .
H16A H 1.0668 0.8914 0.1722 0.069 Uiso 1 calc R
C17A C 1.1374(4) 0.9682(9) 0.2076(5) 0.093(4) Uani 1 d .
H17A H 1.1455 1.0342 0.2189 0.140 Uiso 1 calc R
H17B H 1.1615 0.9502 0.1849 0.140 Uiso 1 calc R
H17C H 1.1442 0.9249 0.2362 0.140 Uiso 1 calc R
C18A C 1.0658(5) 1.0171(8) 0.1308(4) 0.083(3) Uani 1 d .
H18A H 1.0270 1.0097 0.1131 0.124 Uiso 1 calc R
H18B H 1.0907 0.9922 0.1102 0.124 Uiso 1 calc R
H18C H 1.0738 1.0852 0.1377 0.124 Uiso 1 calc R
C19A C 0.9153(4) 0.9061(8) 0.2726(3) 0.063(3) Uani 1 d .
H19A H 0.9076 0.8513 0.2488 0.076 Uiso 1 calc R
C20A C 0.9366(5) 0.8642(9) 0.3243(3) 0.083(3) Uani 1 d .
H20A H 0.9722 0.8315 0.3254 0.124 Uiso 1 calc R
H20B H 0.9094 0.8182 0.3319 0.124 Uiso 1 calc R
H20C H 0.9420 0.9160 0.3488 0.124 Uiso 1 calc R
C21A C 0.8591(4) 0.9592(10) 0.2713(4) 0.093(4) Uani 1 d .
H21A H 0.8638 1.0054 0.2986 0.140 Uiso 1 calc R
H21B H 0.8303 0.9125 0.2748 0.140 Uiso 1 calc R
H21C H 0.8478 0.9931 0.2397 0.140 Uiso 1 calc R
C22A C 0.8185(3) 0.7197(5) 0.0782(3) 0.0345(19) Uani 1 d .
C23A C 0.7719(3) 0.7405(5) 0.0988(3) 0.038(2) Uani 1 d .
C24A C 0.7231(3) 0.7714(6) 0.0667(3) 0.051(2) Uani 1 d .
H24A H 0.6908 0.7838 0.0795 0.061 Uiso 1 calc R
C25A C 0.7212(4) 0.7843(7) 0.0161(4) 0.061(3) Uani 1 d .
H25A H 0.6883 0.8079 -0.0050 0.074 Uiso 1 calc R
C26A C 0.7669(4) 0.7625(6) -0.0029(3) 0.054(2) Uani 1 d .
H26A H 0.7647 0.7701 -0.0374 0.064 Uiso 1 calc R
C27A C 0.8170(3) 0.7293(5) 0.0269(3) 0.041(2) Uani 1 d .
C28A C 0.7717(3) 0.7247(6) 0.1542(3) 0.046(2) Uani 1 d .
H28A H 0.8114 0.7194 0.1723 0.055 Uiso 1 calc R
C29A C 0.7451(4) 0.8076(7) 0.1774(3) 0.065(3) Uani 1 d .
H29A H 0.7616 0.8683 0.1699 0.098 Uiso 1 calc R
H29B H 0.7518 0.7988 0.2133 0.098 Uiso 1 calc R
H29C H 0.7049 0.8087 0.1637 0.098 Uiso 1 calc R
C30A C 0.7425(5) 0.6288(7) 0.1612(4) 0.078(3) Uani 1 d .
H30A H 0.7032 0.6324 0.1444 0.117 Uiso 1 calc R
H30B H 0.7451 0.6171 0.1966 0.117 Uiso 1 calc R
H30C H 0.7606 0.5764 0.1470 0.117 Uiso 1 calc R
C31A C 0.8654(4) 0.6994(6) 0.0029(3) 0.050(2) Uani 1 d .
H31A H 0.8972 0.6794 0.0299 0.060 Uiso 1 calc R
C32A C 0.8859(4) 0.7814(6) -0.0262(3) 0.064(3) Uani 1 d .
H32A H 0.8556 0.8020 -0.0531 0.095 Uiso 1 calc R
H32B H 0.9173 0.7589 -0.0400 0.095 Uiso 1 calc R
H32C H 0.8980 0.8355 -0.0039 0.095 Uiso 1 calc R
C33A C 0.8486(5) 0.6120(7) -0.0315(4) 0.073(3) Uani 1 d .
H33A H 0.8357 0.5600 -0.0128 0.110 Uiso 1 calc R
H33B H 0.8809 0.5902 -0.0443 0.110 Uiso 1 calc R
H33C H 0.8186 0.6305 -0.0593 0.110 Uiso 1 calc R
Al1B Al 0.72555(11) 0.29090(17) -0.00832(9) 0.0465(7) Uani 1 d .
Cl1B Cl 0.68388(13) 0.3690(2) 0.04019(10) 0.0872(9) Uani 1 d .
Cl2B Cl 0.79921(11) 0.36101(17) -0.01882(9) 0.0714(8) Uani 1 d .
N1B N 0.6771(2) 0.1777(4) -0.0261(2) 0.0356(16) Uani 1 d .
N2B N 0.7655(2) 0.1861(4) 0.0411(2) 0.0296(14) Uani 1 d .
N3B N 0.6770(3) 0.3288(5) -0.0784(3) 0.053(2) Uani 1 d .
C1B C 0.7579(3) 0.0209(5) 0.0730(3) 0.041(2) Uani 1 d .
H1D H 0.7933 0.0360 0.0954 0.062 Uiso 1 calc R
H1E H 0.7629 -0.0343 0.0524 0.062 Uiso 1 calc R
H1F H 0.7298 0.0057 0.0924 0.062 Uiso 1 calc R
C2B C 0.7391(3) 0.1048(5) 0.0407(3) 0.0308(18) Uani 1 d .
C3B C 0.6857(3) 0.1000(5) 0.0027(2) 0.0295(18) Uani 1 d .
C4B C 0.6484(3) 0.0241(6) -0.0047(3) 0.0357(19) Uani 1 d .
H4B H 0.6544 -0.0307 0.0161 0.043 Uiso 1 calc R
C5B C 0.6019(3) 0.0298(6) -0.0435(3) 0.044(2) Uani 1 d .
H5B H 0.5756 -0.0210 -0.0490 0.053 Uiso 1 calc R
C6B C 0.5940(3) 0.1091(6) -0.0738(3) 0.047(2) Uani 1 d .
H6B H 0.5628 0.1131 -0.1006 0.056 Uiso 1 calc R
C7B C 0.6331(3) 0.1843(6) -0.0643(3) 0.043(2) Uani 1 d .
C8B C 0.6352(4) 0.2734(6) -0.0943(3) 0.055(2) Uani 1 d .
C9B C 0.5892(4) 0.2895(7) -0.1398(4) 0.088(4) Uani 1 d .
H9D H 0.5955 0.3504 -0.1554 0.132 Uiso 1 calc R
H9E H 0.5530 0.2913 -0.1301 0.132 Uiso 1 calc R
H9F H 0.5894 0.2370 -0.1634 0.132 Uiso 1 calc R
C10B C 0.8191(3) 0.1996(5) 0.0765(3) 0.0293(18) Uani 1 d .
C11B C 0.8191(3) 0.2260(6) 0.1256(3) 0.039(2) Uani 1 d .
C12B C 0.8712(4) 0.2395(7) 0.1575(3) 0.053(2) Uani 1 d .
H12B H 0.8728 0.2603 0.1905 0.064 Uiso 1 calc R
C13B C 0.9196(4) 0.2230(6) 0.1417(3) 0.055(2) Uani 1 d .
H13B H 0.9543 0.2318 0.1639 0.066 Uiso 1 calc R
C14B C 0.9185(3) 0.1937(6) 0.0935(3) 0.049(2) Uani 1 d .
H14B H 0.9527 0.1822 0.0835 0.059 Uiso 1 calc R
C15B C 0.8682(3) 0.1805(5) 0.0591(3) 0.038(2) Uani 1 d .
C16B C 0.7660(4) 0.2390(6) 0.1457(3) 0.048(2) Uani 1 d .
H16B H 0.7332 0.2259 0.1183 0.058 Uiso 1 calc R
C17B C 0.7648(4) 0.1666(8) 0.1885(3) 0.077(3) Uani 1 d .
H17D H 0.7717 0.1017 0.1775 0.115 Uiso 1 calc R
H17E H 0.7283 0.1689 0.1974 0.115 Uiso 1 calc R
H17F H 0.7938 0.1836 0.2173 0.115 Uiso 1 calc R
C18B C 0.7613(4) 0.3434(8) 0.1641(4) 0.078(3) Uani 1 d .
H18D H 0.7932 0.3576 0.1909 0.118 Uiso 1 calc R
H18E H 0.7267 0.3502 0.1764 0.118 Uiso 1 calc R
H18F H 0.7608 0.3881 0.1367 0.118 Uiso 1 calc R
C19B C 0.8686(3) 0.1448(6) 0.0072(3) 0.044(2) Uani 1 d .
H19B H 0.8308 0.1566 -0.0139 0.053 Uiso 1 calc R
C20B C 0.8795(4) 0.0356(7) 0.0081(4) 0.067(3) Uani 1 d .
H20D H 0.9159 0.0220 0.0295 0.100 Uiso 1 calc R
H20E H 0.8793 0.0131 -0.0256 0.100 Uiso 1 calc R
H20F H 0.8503 0.0025 0.0210 0.100 Uiso 1 calc R
C21B C 0.9118(4) 0.1963(8) -0.0170(4) 0.071(3) Uani 1 d .
H21D H 0.9075 0.2658 -0.0144 0.107 Uiso 1 calc R
H21E H 0.9059 0.1781 -0.0520 0.107 Uiso 1 calc R
H21F H 0.9495 0.1776 0.0000 0.107 Uiso 1 calc R
C22B C 0.6895(5) 0.4101(7) -0.1088(4) 0.067(3) Uani 1 d .
C23B C 0.7247(5) 0.3952(8) -0.1418(4) 0.073(3) Uani 1 d .
C24B C 0.7386(5) 0.4766(9) -0.1672(5) 0.096(4) Uani 1 d .
H24B H 0.7616 0.4688 -0.1907 0.115 Uiso 1 calc R
C25B C 0.7202(7) 0.5652(12) -0.1590(7) 0.120(7) Uani 1 d .
H25B H 0.7326 0.6190 -0.1749 0.144 Uiso 1 calc R
C26B C 0.6842(6) 0.5783(8) -0.1285(6) 0.099(5) Uani 1 d .
H26B H 0.6696 0.6404 -0.1252 0.118 Uiso 1 calc R
C27B C 0.6681(5) 0.5006(8) -0.1014(4) 0.080(4) Uani 1 d .
C28B C 0.7442(5) 0.2958(8) -0.1514(4) 0.079(3) Uani 1 d .
H28B H 0.7354 0.2516 -0.1256 0.095 Uiso 1 calc R
C29B C 0.8072(6) 0.2928(9) -0.1492(5) 0.108(4) Uani 1 d .
H29D H 0.8160 0.3309 -0.1764 0.163 Uiso 1 calc R
H29E H 0.8189 0.2263 -0.1522 0.163 Uiso 1 calc R
H29F H 0.8270 0.3193 -0.1175 0.163 Uiso 1 calc R
C30B C 0.7125(6) 0.2605(9) -0.2031(5) 0.119(5) Uani 1 d .
H30D H 0.6723 0.2609 -0.2041 0.179 Uiso 1 calc R
H30E H 0.7244 0.1952 -0.2088 0.179 Uiso 1 calc R
H30F H 0.7207 0.3032 -0.2288 0.179 Uiso 1 calc R
C31B C 0.6268(5) 0.5165(7) -0.0684(5) 0.089(4) Uani 1 d .
H31B H 0.6204 0.4533 -0.0535 0.106 Uiso 1 calc R
C32B C 0.6470(6) 0.5887(8) -0.0250(5) 0.131(6) Uani 1 d .
H32D H 0.6836 0.5687 -0.0061 0.197 Uiso 1 calc R
H32E H 0.6202 0.5895 -0.0032 0.197 Uiso 1 calc R
H32F H 0.6498 0.6530 -0.0385 0.197 Uiso 1 calc R
C33B C 0.5687(5) 0.5534(10) -0.0986(5) 0.127(5) Uani 1 d .
H33D H 0.5726 0.6193 -0.1096 0.191 Uiso 1 calc R
H33E H 0.5413 0.5516 -0.0774 0.191 Uiso 1 calc R
H33F H 0.5561 0.5121 -0.1275 0.191 Uiso 1 calc R
Al2 Al 0.70334(15) 0.9347(2) -0.14621(10) 0.0739(10) Uani 1 d .
Cl3 Cl 0.6565(3) 1.0141(6) -0.2038(3) 0.412(8) Uani 1 d .
Cl4 Cl 0.7611(4) 0.8366(4) -0.1669(3) 0.313(6) Uani 1 d .
Cl5 Cl 0.64727(10) 0.85213(17) -0.11355(8) 0.0578(6) Uani 1 d .
Cl6 Cl 0.74936(11) 1.0333(2) -0.09507(10) 0.0823(9) Uani 1 d .
Al3 Al 0.91612(11) 0.5123(2) 0.32163(9) 0.0577(8) Uani 1 d .
Cl7 Cl 0.87593(11) 0.6031(3) 0.26264(10) 0.1070(13) Uani 1 d .
Cl8 Cl 0.9252(2) 0.3699(3) 0.29494(16) 0.1513(18) Uani 1 d .
Cl9 Cl 0.87020(11) 0.5104(3) 0.37974(9) 0.0892(10) Uani 1 d .
Cl10 Cl 0.99700(10) 0.5672(3) 0.35161(9) 0.0862(9) Uani 1 d .
C41 C 0.0774(5) 0.4046(8) 0.1361(4) 0.066(3) Uani 1 d .
C42 C 0.0889(4) 0.5008(8) 0.1350(4) 0.066(3) Uani 1 d .
H42 H 0.1204 0.5251 0.1577 0.079 Uiso 1 calc R
C43 C 0.0570(5) 0.5635(9) 0.1027(4) 0.075(3) Uani 1 d .
H43 H 0.0661 0.6296 0.1028 0.090 Uiso 1 calc R
C44 C 0.0104(5) 0.5270(13) 0.0695(4) 0.090(4) Uani 1 d .
H44 H -0.0124 0.5681 0.0463 0.108 Uiso 1 calc R
C45 C -0.0022(6) 0.4283(16) 0.0708(6) 0.106(5) Uani 1 d .
H45 H -0.0342 0.4027 0.0492 0.127 Uiso 1 calc R
C46 C 0.0323(6) 0.3698(10) 0.1038(6) 0.088(4) Uani 1 d .
H46 H 0.0244 0.3032 0.1040 0.105 Uiso 1 calc R
C47 C 0.1155(6) 0.3368(9) 0.1718(5) 0.112(5) Uani 1 d .
H47A H 0.0929 0.2867 0.1829 0.168 Uiso 1 calc R
H47B H 0.1352 0.3732 0.2005 0.168 Uiso 1 calc R
H47C H 0.1426 0.3074 0.1548 0.168 Uiso 1 calc R
C51 C 0.4695(10) 0.303(2) -0.0542(8) 0.165(7) Uani 1 d .
C52 C 0.4514(8) 0.2085(16) -0.0594(9) 0.136(6) Uani 1 d .
H52 H 0.4242 0.1855 -0.0865 0.163 Uiso 1 calc R
C53 C 0.4744(8) 0.158(2) -0.0251(10) 0.161(9) Uani 1 d .
H53 H 0.4622 0.0937 -0.0288 0.193 Uiso 1 calc R
C54 C 0.5136(10) 0.173(2) 0.0176(8) 0.147(8) Uani 1 d .
H54 H 0.5249 0.1229 0.0409 0.177 Uiso 1 calc R
C55 C 0.5360(10) 0.264(2) 0.0247(12) 0.185(11) Uani 1 d .
H55 H 0.5643 0.2805 0.0525 0.222 Uiso 1 calc R
C56 C 0.5113(9) 0.3385(18) -0.0162(9) 0.163(7) Uani 1 d .
H56 H 0.5238 0.4031 -0.0153 0.196 Uiso 1 calc R
C57 C 0.4392(12) 0.358(3) -0.0926(8) 0.294(17) Uani 1 d .
H57A H 0.4214 0.3161 -0.1197 0.441 Uiso 1 calc R
H57B H 0.4644 0.4027 -0.1046 0.441 Uiso 1 calc R
H57C H 0.4106 0.3948 -0.0806 0.441 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 0.0000 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_publ_flag
N1A Al1A N3A 77.2(3) y
N1A Al1A N2A 77.0(3) y
N3A Al1A N2A 149.4(3) y
N1A Al1A Cl2A 146.2(2) y
N3A Al1A Cl2A 96.42(19) y
N2A Al1A Cl2A 95.8(2) y
N1A Al1A Cl1A 101.5(2) y
N3A Al1A Cl1A 101.39(19) y
N2A Al1A Cl1A 99.73(19) y
Cl2A Al1A Cl1A 112.29(13) y
C3A N1A C7A 122.5(7) y
C3A N1A Al1A 118.8(6) y
C7A N1A Al1A 118.2(5) y
C2A N2A C10A 120.2(6) y
C2A N2A Al1A 115.1(5) y
C10A N2A Al1A 124.6(5) y
C8A N3A C22A 120.3(6) y
C8A N3A Al1A 116.0(5) y
C22A N3A Al1A 123.6(5) y
N2A C2A C3A 114.3(7) y
N2A C2A C1A 126.1(8) y
C3A C2A C1A 119.6(8) y
N1A C3A C4A 119.9(8) y
N1A C3A C2A 112.9(7) y
C4A C3A C2A 127.1(8) y
C5A C4A C3A 118.3(8) y
C4A C5A C6A 121.2(8) y
C5A C6A C7A 118.0(8) y
N1A C7A C6A 120.0(7) y
N1A C7A C8A 113.1(7) y
C6A C7A C8A 126.8(8) y
N3A C8A C7A 113.8(7) y
N3A C8A C9A 126.6(7) y
C7A C8A C9A 119.6(7) y
C11A C10A C15A 123.6(8) y
C11A C10A N2A 120.4(7) y
C15A C10A N2A 115.8(7) y
C10A C11A C12A 116.4(8) y
C10A C11A C16A 124.2(8) y
C12A C11A C16A 119.4(8) y
C13A C12A C11A 122.5(10) y
C12A C13A C14A 120.0(10) y
C13A C14A C15A 121.7(9) y
C14A C15A C10A 115.6(9) y
C14A C15A C19A 121.3(9) y
C10A C15A C19A 123.1(8) y
C11A C16A C18A 111.4(8) y
C11A C16A C17A 111.7(8) y
C18A C16A C17A 109.9(8) y
C15A C19A C20A 111.9(7) y
C15A C19A C21A 112.4(9) y
C20A C19A C21A 109.3(8) y
C23A C22A C27A 122.1(7) y
C23A C22A N3A 118.1(6) y
C27A C22A N3A 119.8(7) y
C24A C23A C22A 117.7(7) y
C24A C23A C28A 119.5(8) y
C22A C23A C28A 122.7(7) y
C25A C24A C23A 121.2(9) y
C26A C25A C24A 119.6(8) y
C25A C26A C27A 122.4(8) y
C26A C27A C22A 116.9(8) y
C26A C27A C31A 119.9(7) y
C22A C27A C31A 123.1(7) y
C29A C28A C23A 113.3(7) y
C29A C28A C30A 110.5(7) y
C23A C28A C30A 110.1(7) y
C27A C31A C32A 112.9(7) y
C27A C31A C33A 110.4(7) y
C32A C31A C33A 109.8(7) y
N1B Al1B N2B 77.3(3) y
N1B Al1B N3B 77.2(3) y
N2B Al1B N3B 150.0(3) y
N1B Al1B Cl2B 144.9(2) y
N2B Al1B Cl2B 96.5(2) y
N3B Al1B Cl2B 95.3(2) y
N1B Al1B Cl1B 102.7(2) y
N2B Al1B Cl1B 99.6(2) y
N3B Al1B Cl1B 101.2(2) y
Cl2B Al1B Cl1B 112.40(16) y
C3B N1B C7B 121.5(6) y
C3B N1B Al1B 119.2(5) y
C7B N1B Al1B 118.9(5) y
C2B N2B C10B 119.2(6) y
C2B N2B Al1B 115.8(5) y
C10B N2B Al1B 124.9(5) y
C8B N3B C22B 120.8(7) y
C8B N3B Al1B 114.7(6) y
C22B N3B Al1B 124.5(5) y
N2B C2B C1B 126.0(6) y
N2B C2B C3B 113.9(6) y
C1B C2B C3B 120.0(7) y
N1B C3B C4B 120.9(6) y
N1B C3B C2B 112.7(6) y
C4B C3B C2B 126.3(7) y
C3B C4B C5B 118.6(7) y
C6B C5B C4B 120.1(8) y
C5B C6B C7B 118.8(7) y
N1B C7B C6B 119.9(7) y
N1B C7B C8B 111.9(7) y
C6B C7B C8B 128.0(7) y
N3B C8B C7B 115.3(7) y
N3B C8B C9B 126.5(8) y
C7B C8B C9B 118.2(8) y
C11B C10B C15B 123.4(7) y
C11B C10B N2B 119.5(6) y
C15B C10B N2B 117.1(6) y
C12B C11B C10B 117.1(7) y
C12B C11B C16B 119.3(7) y
C10B C11B C16B 123.6(7) y
C13B C12B C11B 121.0(8) y
C12B C13B C14B 120.8(8) y
C13B C14B C15B 121.6(8) y
C14B C15B C10B 116.0(7) y
C14B C15B C19B 120.1(7) y
C10B C15B C19B 123.9(7) y
C11B C16B C18B 110.9(7) y
C11B C16B C17B 110.5(7) y
C18B C16B C17B 110.2(7) y
C15B C19B C21B 113.4(7) y
C15B C19B C20B 110.0(7) y
C21B C19B C20B 109.5(7) y
C23B C22B C27B 122.3(11) y
C23B C22B N3B 119.0(9) y
C27B C22B N3B 118.6(12) y
C22B C23B C24B 116.8(12) y
C22B C23B C28B 121.0(9) y
C24B C23B C28B 122.1(13) y
C25B C24B C23B 121.8(15) y
C24B C25B C26B 120.8(13) y
C25B C26B C27B 121.1(14) y
C22B C27B C26B 117.1(14) y
C22B C27B C31B 122.7(11) y
C26B C27B C31B 120.1(13) y
C23B C28B C29B 111.9(10) y
C23B C28B C30B 109.7(10) y
C29B C28B C30B 109.6(11) y
C27B C31B C32B 114.3(11) y
C27B C31B C33B 112.0(11) y
C32B C31B C33B 107.5(10) y
Cl3 Al2 Cl6 107.2(3) y
Cl3 Al2 Cl4 115.4(5) y
Cl6 Al2 Cl4 107.7(3) y
Cl3 Al2 Cl5 108.0(3) y
Cl6 Al2 Cl5 111.69(16) y
Cl4 Al2 Cl5 106.9(2) y
Cl10 Al3 Cl7 109.15(18) y
Cl10 Al3 Cl9 107.85(15) y
Cl7 Al3 Cl9 110.31(17) y
Cl10 Al3 Cl8 108.2(2) y
Cl7 Al3 Cl8 110.6(2) y
Cl9 Al3 Cl8 110.69(19) y
C46 C41 C42 118.6(12) y
C46 C41 C47 120.3(12) y
C42 C41 C47 121.1(11) y
C41 C42 C43 123.0(11) y
C42 C43 C44 118.1(11) y
C43 C44 C45 119.3(12) y
C46 C45 C44 119.2(12) y
C41 C46 C45 121.8(12) y
C57 C51 C56 125(3) y
C57 C51 C52 110(3) y
C56 C51 C52 125(2) y
C53 C52 C51 112(3) y
C52 C53 C54 135(3) y
C53 C54 C55 116(2) y
C54 C55 C56 115(3) y
C51 C56 C55 115(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al1A N1A 1.958(6) y
Al1A N3A 2.076(6) y
Al1A N2A 2.083(6) y
Al1A Cl2A 2.112(3) y
Al1A Cl1A 2.121(3) y
N1A C3A 1.322(9) y
N1A C7A 1.338(10) y
N2A C2A 1.289(9) y
N2A C10A 1.463(10) y
N3A C8A 1.286(9) y
N3A C22A 1.457(9) y
C1A C2A 1.500(11) y
C2A C3A 1.471(11) y
C3A C4A 1.396(11) y
C4A C5A 1.370(12) y
C5A C6A 1.374(12) y
C6A C7A 1.391(11) y
C7A C8A 1.475(11) y
C8A C9A 1.487(11) y
C10A C11A 1.388(11) y
C10A C15A 1.410(11) y
C11A C12A 1.397(12) y
C11A C16A 1.497(12) y
C12A C13A 1.345(13) y
C13A C14A 1.381(14) y
C14A C15A 1.401(13) y
C15A C19A 1.500(12) y
C16A C18A 1.539(13) y
C16A C17A 1.544(12) y
C19A C20A 1.516(13) y
C19A C21A 1.544(13) y
C22A C23A 1.396(10) y
C22A C27A 1.402(10) y
C23A C24A 1.387(11) y
C23A C28A 1.530(11) y
C24A C25A 1.386(12) y
C25A C26A 1.354(12) y
C26A C27A 1.394(11) y
C27A C31A 1.518(11) y
C28A C29A 1.517(11) y
C28A C30A 1.533(12) y
C31A C32A 1.526(11) y
C31A C33A 1.532(11) y
Al1B N1B 1.956(6) y
Al1B N2B 2.077(6) y
Al1B N3B 2.095(7) y
Al1B Cl2B 2.106(4) y
Al1B Cl1B 2.123(4) y
N1B C3B 1.322(9) y
N1B C7B 1.333(9) y
N2B C2B 1.291(9) y
N2B C10B 1.463(9) y
N3B C8B 1.274(10) y
N3B C22B 1.466(12) y
C1B C2B 1.470(10) y
C2B C3B 1.484(10) y
C3B C4B 1.373(10) y
C4B C5B 1.380(10) y
C5B C6B 1.361(11) y
C6B C7B 1.393(11) y
C7B C8B 1.485(11) y
C8B C9B 1.506(11) y
C10B C11B 1.391(10) y
C10B C15B 1.396(10) y
C11B C12B 1.390(11) y
C11B C16B 1.514(11) y
C12B C13B 1.353(12) y
C13B C14B 1.373(12) y
C14B C15B 1.390(11) y
C15B C19B 1.506(11) y
C16B C18B 1.539(12) y
C16B C17B 1.544(12) y
C19B C21B 1.528(11) y
C19B C20B 1.530(12) y
C22B C23B 1.379(15) y
C22B C27B 1.385(15) y
C23B C24B 1.401(14) y
C23B C28B 1.492(15) y
C24B C25B 1.34(2) y
C25B C26B 1.34(2) y
C26B C27B 1.405(16) y
C27B C31B 1.498(16) y
C28B C29B 1.521(16) y
C28B C30B 1.539(14) y
C31B C32B 1.549(16) y
C31B C33B 1.564(14) y
Al2 Cl3 2.056(6) y
Al2 Cl6 2.099(4) y
Al2 Cl4 2.111(7) y
Al2 Cl5 2.112(4) y
Al3 Cl10 2.106(4) y
Al3 Cl7 2.114(4) y
Al3 Cl9 2.123(3) y
Al3 Cl8 2.124(5) y
C41 C46 1.344(15) y
C41 C42 1.358(13) y
C41 C47 1.519(15) y
C42 C43 1.358(14) y
C43 C44 1.389(16) y
C44 C45 1.399(19) y
C45 C46 1.361(18) y
C51 C57 1.38(3) y
C51 C56 1.38(2) y
C51 C52 1.38(3) y
C52 C53 1.20(2) y
C53 C54 1.36(3) y
C54 C55 1.37(3) y
C55 C56 1.54(3) y
