#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/09/4110987.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_4110987
loop_
_publ_author_name
'Weiping Su'
'Youngjo Kim'
'Arkady Ellern'
'Ilia A. Guzei'
'John G. Verkade'
_publ_section_title
;
 Facile Synthesis of Monomeric Alumatranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13727
_journal_page_last               13735
_journal_paper_doi               10.1021/ja0626786
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C108 H134 Al6 N4 O22, C6 H14, 6(C H2 Cl2)'
_chemical_formula_sum            'C120 H160 Al6 Cl12 N4 O22'
_chemical_formula_weight         2597.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_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                   27.854(10)
_cell_length_b                   25.160(8)
_cell_length_c                   18.562(8)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.64
_cell_volume                     13008(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31213
_diffrn_reflns_theta_full        20.83
_diffrn_reflns_theta_max         20.83
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                5877
_reflns_number_total             6815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0626786si20060804_052651.cif
_cod_data_source_block           ver76
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2021-10-24
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M   'A b a 2'
_cod_original_cell_volume        13009(8)
_cod_database_code               4110987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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 0.40131(7) 0.05881(9) 0.17652(10) 0.0208(5) Uani 1 1 d .
Al2 Al 0.5000 0.0000 0.26051(15) 0.0197(7) Uani 1 2 d S
Al3 Al 0.5000 0.0000 0.41810(15) 0.0200(7) Uani 1 2 d S
Al4 Al 0.41204(7) 0.07403(8) 0.50747(10) 0.0194(5) Uani 1 1 d .
C1 C 0.3828(3) -0.0137(3) 0.0605(4) 0.0298(19) Uani 1 1 d .
C2 C 0.4009(3) -0.0553(3) 0.0161(4) 0.0288(19) Uani 1 1 d .
C3 C 0.4493(3) -0.0793(3) 0.0332(4) 0.037(2) Uani 1 1 d .
H3A H 0.4565 -0.1074 -0.0017 0.056 Uiso 1 1 calc R
H3B H 0.4487 -0.0943 0.0819 0.056 Uiso 1 1 calc R
H3C H 0.4740 -0.0516 0.0305 0.056 Uiso 1 1 calc R
C4 C 0.3735(3) -0.0725(4) -0.0411(4) 0.047(2) Uani 1 1 d .
H4A H 0.3854 -0.1008 -0.0698 0.056 Uiso 1 1 calc R
C5 C 0.3303(3) -0.0513(4) -0.0585(5) 0.044(2) Uani 1 1 d .
C6 C 0.3030(4) -0.0713(5) -0.1248(6) 0.076(3) Uani 1 1 d .
H6A H 0.3204 -0.1012 -0.1463 0.114 Uiso 1 1 calc R
H6B H 0.3003 -0.0425 -0.1601 0.114 Uiso 1 1 calc R
H6C H 0.2708 -0.0829 -0.1104 0.114 Uiso 1 1 calc R
C7 C 0.3142(3) -0.0100(3) -0.0185(4) 0.034(2) Uani 1 1 d .
H7A H 0.2845 0.0059 -0.0315 0.040 Uiso 1 1 calc R
C8 C 0.3385(3) 0.0103(3) 0.0403(4) 0.029(2) Uani 1 1 d .
C9 C 0.3177(3) 0.0549(3) 0.0830(4) 0.0298(19) Uani 1 1 d .
H9A H 0.3020 0.0401 0.1265 0.036 Uiso 1 1 calc R
H9B H 0.2926 0.0726 0.0538 0.036 Uiso 1 1 calc R
C10 C 0.3145(2) 0.0870(3) 0.2539(4) 0.0252(18) Uani 1 1 d .
C11 C 0.2877(2) 0.0741(3) 0.3158(4) 0.030(2) Uani 1 1 d .
C12 C 0.3064(3) 0.0324(3) 0.3658(4) 0.034(2) Uani 1 1 d .
H12A H 0.2840 0.0278 0.4060 0.051 Uiso 1 1 calc R
H12B H 0.3378 0.0433 0.3845 0.051 Uiso 1 1 calc R
H12C H 0.3097 -0.0013 0.3398 0.051 Uiso 1 1 calc R
C13 C 0.2461(3) 0.1028(3) 0.3292(4) 0.033(2) Uani 1 1 d .
H13A H 0.2278 0.0946 0.3710 0.040 Uiso 1 1 calc R
C14 C 0.2304(3) 0.1419(4) 0.2848(4) 0.041(2) Uani 1 1 d .
C15 C 0.1853(3) 0.1734(4) 0.3004(5) 0.054(3) Uani 1 1 d .
H15A H 0.1713 0.1614 0.3461 0.081 Uiso 1 1 calc R
H15B H 0.1621 0.1680 0.2615 0.081 Uiso 1 1 calc R
H15C H 0.1933 0.2113 0.3039 0.081 Uiso 1 1 calc R
C16 C 0.2561(3) 0.1535(3) 0.2205(4) 0.034(2) Uani 1 1 d .
H16A H 0.2446 0.1796 0.1877 0.041 Uiso 1 1 calc R
C17 C 0.2990(3) 0.1255(3) 0.2064(4) 0.033(2) Uani 1 1 d .
C18 C 0.3295(3) 0.1412(3) 0.1421(4) 0.0292(19) Uani 1 1 d .
H18A H 0.3089 0.1595 0.1065 0.035 Uiso 1 1 calc R
H18B H 0.3542 0.1668 0.1583 0.035 Uiso 1 1 calc R
C19 C 0.4457(2) 0.1532(3) 0.1177(4) 0.0248(18) Uani 1 1 d .
C20 C 0.4769(3) 0.1938(3) 0.1389(4) 0.035(2) Uani 1 1 d .
C21 C 0.5086(3) 0.1876(4) 0.2032(5) 0.045(2) Uani 1 1 d .
H21A H 0.5038 0.1523 0.2244 0.067 Uiso 1 1 calc R
H21B H 0.5006 0.2149 0.2389 0.067 Uiso 1 1 calc R
H21C H 0.5422 0.1915 0.1886 0.067 Uiso 1 1 calc R
C22 C 0.4771(3) 0.2408(3) 0.0982(5) 0.038(2) Uani 1 1 d .
H22A H 0.4982 0.2686 0.1119 0.045 Uiso 1 1 calc R
C23 C 0.4483(3) 0.2479(4) 0.0397(5) 0.047(2) Uani 1 1 d .
C24 C 0.4506(4) 0.2983(4) -0.0042(5) 0.068(3) Uani 1 1 d .
H24A H 0.4748 0.3222 0.0164 0.101 Uiso 1 1 calc R
H24B H 0.4192 0.3159 -0.0035 0.101 Uiso 1 1 calc R
H24C H 0.4593 0.2897 -0.0540 0.101 Uiso 1 1 calc R
C25 C 0.4167(3) 0.2066(3) 0.0221(4) 0.041(2) Uani 1 1 d .
H25A H 0.3959 0.2109 -0.0181 0.049 Uiso 1 1 calc R
C26 C 0.4148(3) 0.1604(3) 0.0607(4) 0.0255(18) Uani 1 1 d .
C27 C 0.3805(3) 0.1157(3) 0.0412(4) 0.0287(19) Uani 1 1 d .
H27A H 0.3571 0.1288 0.0051 0.034 Uiso 1 1 calc R
H27B H 0.3988 0.0862 0.0192 0.034 Uiso 1 1 calc R
C28 C 0.3503(2) -0.0092(3) 0.5630(4) 0.0171(17) Uani 1 1 d .
C29 C 0.3271(3) -0.0543(3) 0.5420(4) 0.0273(19) Uani 1 1 d .
C30 C 0.3434(3) -0.0850(3) 0.4768(4) 0.0319(19) Uani 1 1 d .
H30A H 0.3709 -0.0670 0.4548 0.048 Uiso 1 1 calc R
H30B H 0.3171 -0.0869 0.4418 0.048 Uiso 1 1 calc R
H30C H 0.3527 -0.1210 0.4912 0.048 Uiso 1 1 calc R
C31 C 0.2883(3) -0.0730(3) 0.5820(4) 0.030(2) Uani 1 1 d .
H31A H 0.2731 -0.1051 0.5678 0.037 Uiso 1 1 calc R
C32 C 0.2713(3) -0.0463(3) 0.6415(4) 0.032(2) Uani 1 1 d .
C33 C 0.2293(3) -0.0667(3) 0.6855(5) 0.046(2) Uani 1 1 d .
H33A H 0.2172 -0.0997 0.6641 0.069 Uiso 1 1 calc R
H33B H 0.2037 -0.0400 0.6859 0.069 Uiso 1 1 calc R
H33C H 0.2399 -0.0736 0.7350 0.069 Uiso 1 1 calc R
C34 C 0.2948(3) 0.0010(3) 0.6617(4) 0.031(2) Uani 1 1 d .
H34A H 0.2838 0.0204 0.7023 0.037 Uiso 1 1 calc R
C35 C 0.3334(2) 0.0192(3) 0.6233(4) 0.0215(17) Uani 1 1 d .
C36 C 0.3597(3) 0.0690(3) 0.6448(3) 0.0216(17) Uani 1 1 d .
H36A H 0.3413 0.0872 0.6832 0.026 Uiso 1 1 calc R
H36B H 0.3914 0.0591 0.6648 0.026 Uiso 1 1 calc R
C37 C 0.4681(3) 0.1136(3) 0.6285(4) 0.0241(18) Uani 1 1 d .
C38 C 0.5091(3) 0.1033(3) 0.6702(4) 0.0306(19) Uani 1 1 d .
C39 C 0.5483(3) 0.0668(3) 0.6477(4) 0.035(2) Uani 1 1 d .
H39A H 0.5406 0.0515 0.6005 0.052 Uiso 1 1 calc R
H39B H 0.5516 0.0382 0.6832 0.052 Uiso 1 1 calc R
H39C H 0.5785 0.0866 0.6445 0.052 Uiso 1 1 calc R
C40 C 0.5131(3) 0.1304(3) 0.7369(4) 0.036(2) Uani 1 1 d .
H40A H 0.5409 0.1249 0.7655 0.043 Uiso 1 1 calc R
C41 C 0.4778(3) 0.1649(3) 0.7618(4) 0.0301(19) Uani 1 1 d .
C42 C 0.4836(3) 0.1918(4) 0.8344(4) 0.052(2) Uani 1 1 d .
H42A H 0.4558 0.2147 0.8435 0.078 Uiso 1 1 calc R
H42B H 0.5129 0.2134 0.8342 0.078 Uiso 1 1 calc R
H42C H 0.4859 0.1648 0.8722 0.078 Uiso 1 1 calc R
C43 C 0.4383(3) 0.1726(3) 0.7190(4) 0.0275(19) Uani 1 1 d .
H43A H 0.4140 0.1963 0.7350 0.033 Uiso 1 1 calc R
C44 C 0.4324(2) 0.1470(3) 0.6523(4) 0.0217(17) Uani 1 1 d .
C45 C 0.3876(2) 0.1563(3) 0.6103(4) 0.0259(18) Uani 1 1 d .
H45A H 0.3639 0.1749 0.6410 0.031 Uiso 1 1 calc R
H45B H 0.3948 0.1795 0.5686 0.031 Uiso 1 1 calc R
C46 C 0.3552(3) 0.1570(3) 0.4407(4) 0.0283(19) Uani 1 1 d .
C47 C 0.3545(3) 0.1933(3) 0.3822(4) 0.0316(19) Uani 1 1 d .
C48 C 0.3939(3) 0.1916(4) 0.3280(5) 0.047(2) Uani 1 1 d .
H48A H 0.3884 0.2190 0.2913 0.070 Uiso 1 1 calc R
H48B H 0.3946 0.1566 0.3050 0.070 Uiso 1 1 calc R
H48C H 0.4247 0.1983 0.3519 0.070 Uiso 1 1 calc R
C49 C 0.3168(3) 0.2286(3) 0.3801(5) 0.041(2) Uani 1 1 d .
H49A H 0.3157 0.2524 0.3404 0.049 Uiso 1 1 calc R
C50 C 0.2805(3) 0.2324(3) 0.4304(5) 0.044(2) Uani 1 1 d .
C51 C 0.2423(3) 0.2733(4) 0.4256(6) 0.062(3) Uani 1 1 d .
H51A H 0.2469 0.2944 0.3817 0.094 Uiso 1 1 calc R
H51B H 0.2440 0.2967 0.4677 0.094 Uiso 1 1 calc R
H51C H 0.2109 0.2560 0.4240 0.094 Uiso 1 1 calc R
C52 C 0.2827(3) 0.1961(3) 0.4861(4) 0.0302(19) Uani 1 1 d .
H52A H 0.2585 0.1967 0.5221 0.036 Uiso 1 1 calc R
C53 C 0.3192(2) 0.1587(3) 0.4914(4) 0.0232(18) Uani 1 1 d .
C54 C 0.3173(2) 0.1178(3) 0.5508(4) 0.0272(18) Uani 1 1 d .
H54A H 0.3037 0.0844 0.5312 0.033 Uiso 1 1 calc R
H54B H 0.2955 0.1306 0.5891 0.033 Uiso 1 1 calc R
C55 C 0.3484(6) 0.3077(7) 0.5544(11) 0.167(10) Uani 1 1 d .
H55A H 0.3372 0.2906 0.5094 0.200 Uiso 1 1 calc R
H55B H 0.3462 0.3466 0.5473 0.200 Uiso 1 1 calc R
C56 C 0.6538(5) 0.1511(5) 0.2937(7) 0.098(4) Uani 1 1 d .
H56A H 0.6786 0.1398 0.3285 0.117 Uiso 1 1 calc R
H56B H 0.6702 0.1667 0.2514 0.117 Uiso 1 1 calc R
C57 C 0.3651(5) 0.8161(5) 0.6576(7) 0.096(4) Uani 1 1 d .
H57A H 0.3763 0.8450 0.6256 0.115 Uiso 1 1 calc R
H57B H 0.3920 0.7907 0.6633 0.115 Uiso 1 1 calc R
C58 C 0.5580(5) 0.9894(6) 0.8290(7) 0.104(5) Uani 1 1 d .
H58A H 0.5421 0.9833 0.7821 0.125 Uiso 1 1 calc R
H58B H 0.5689 1.0269 0.8304 0.125 Uiso 1 1 calc R
Cl1 Cl 0.4018(3) 0.2930(2) 0.5655(9) 0.454(12) Uani 1 1 d .
Cl2 Cl 0.3086(4) 0.2899(2) 0.6240(4) 0.250(4) Uani 1 1 d .
Cl3 Cl 0.62057(12) 0.09562(15) 0.2663(2) 0.1053(12) Uani 1 1 d .
Cl4 Cl 0.61826(15) 0.19805(18) 0.3325(3) 0.1254(13) Uani 1 1 d .
Cl5 Cl 0.3195(2) 0.78447(17) 0.6169(5) 0.194(3) Uani 1 1 d .
Cl6 Cl 0.35254(15) 0.84224(18) 0.7387(2) 0.1249(14) Uani 1 1 d .
C59 C 0.5225(4) 0.9799(5) 0.8890(7) 0.096(4) Uani 1 1 d .
H59A H 0.5395 0.9832 0.9357 0.115 Uiso 1 1 calc R
H59B H 0.5103 0.9431 0.8853 0.115 Uiso 1 1 calc R
C60 C 0.6008(5) 0.9534(6) 0.8352(8) 0.114(5) Uani 1 1 d .
H60A H 0.6234 0.9611 0.7962 0.171 Uiso 1 1 calc R
H60B H 0.5903 0.9163 0.8319 0.171 Uiso 1 1 calc R
H60C H 0.6166 0.9593 0.8817 0.171 Uiso 1 1 calc R
N1 N 0.3540(2) 0.0955(2) 0.1058(3) 0.0264(15) Uani 1 1 d .
N2 N 0.36663(19) 0.1058(2) 0.5843(3) 0.0203(14) Uani 1 1 d .
O1 O 0.40712(16) 0.00208(18) 0.1187(2) 0.0248(12) Uani 1 1 d .
O2 O 0.35587(16) 0.0599(2) 0.2424(3) 0.0323(13) Uani 1 1 d .
O3 O 0.44601(17) 0.1071(2) 0.1562(2) 0.0276(12) Uani 1 1 d .
O4 O 0.44018(15) 0.03213(18) 0.2493(2) 0.0237(12) Uani 1 1 d .
O5 O 0.52212(16) 0.0504(2) 0.1920(2) 0.0280(12) Uani 1 1 d .
O6 O 0.52148(14) 0.03865(17) 0.3399(2) 0.0178(10) Uani 1 1 d .
O7 O 0.53352(16) 0.04417(19) 0.4848(2) 0.0246(11) Uani 1 1 d .
O8 O 0.44856(15) 0.04768(17) 0.4320(2) 0.0185(11) Uani 1 1 d .
O9 O 0.38877(15) 0.00919(18) 0.5248(2) 0.0211(11) Uani 1 1 d .
O10 O 0.46393(16) 0.08824(18) 0.5629(2) 0.0218(11) Uani 1 1 d .
O11 O 0.39051(17) 0.12091(19) 0.4436(2) 0.0250(12) Uani 1 1 d .
H5M H 0.5060 0.0685 0.1823 0.050 Uiso 1 1 d .
H5N H 0.5584 0.0464 0.1681 0.050 Uiso 1 1 d .
H7M H 0.5446 0.0198 0.5020 0.050 Uiso 1 1 d .
H7N H 0.5236 0.0799 0.4762 0.050 Uiso 1 1 d .
H4O H 0.4245 0.0361 0.2955 0.050 Uiso 1 1 d .
H6O H 0.5393 0.0709 0.3401 0.050 Uiso 1 1 d .
H8O H 0.4380 0.0618 0.3870 0.050 Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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
O2 Al1 O3 129.7(3) . .
O2 Al1 O1 119.6(3) . .
O3 Al1 O1 110.7(2) . .
O2 Al1 O4 85.4(2) . .
O3 Al1 O4 89.6(2) . .
O1 Al1 O4 95.5(2) . .
O2 Al1 N1 88.6(2) . .
O3 Al1 N1 90.4(2) . .
O1 Al1 N1 91.8(2) . .
O4 Al1 N1 172.2(2) . .
O6 Al2 O6 75.5(3) . 2_655
O6 Al2 O4 98.6(2) . .
O6 Al2 O4 91.57(19) 2_655 .
O6 Al2 O4 91.57(19) . 2_655
O6 Al2 O4 98.6(2) 2_655 2_655
O4 Al2 O4 167.2(3) . 2_655
O6 Al2 O5 169.1(2) . 2_655
O6 Al2 O5 94.44(19) 2_655 2_655
O4 Al2 O5 85.7(2) . 2_655
O4 Al2 O5 85.8(2) 2_655 2_655
O6 Al2 O5 94.43(19) . .
O6 Al2 O5 169.1(2) 2_655 .
O4 Al2 O5 85.8(2) . .
O4 Al2 O5 85.7(2) 2_655 .
O5 Al2 O5 95.9(3) 2_655 .
O6 Al3 O6 76.4(3) . 2_655
O6 Al3 O8 91.07(19) . .
O6 Al3 O8 101.32(19) 2_655 .
O6 Al3 O8 101.32(19) . 2_655
O6 Al3 O8 91.07(19) 2_655 2_655
O8 Al3 O8 164.3(3) . 2_655
O6 Al3 O7 167.3(2) . 2_655
O6 Al3 O7 92.55(19) 2_655 2_655
O8 Al3 O7 84.83(19) . 2_655
O8 Al3 O7 84.99(19) 2_655 2_655
O6 Al3 O7 92.55(19) . .
O6 Al3 O7 167.3(2) 2_655 .
O8 Al3 O7 84.98(19) . .
O8 Al3 O7 84.83(19) 2_655 .
O7 Al3 O7 99.1(3) 2_655 .
O6 Al3 H7M 105.8 . .
O6 Al3 H7M 156.9 2_655 .
O8 Al3 H7M 101.6 . .
O8 Al3 H7M 65.8 2_655 .
O7 Al3 H7M 86.8 2_655 .
O7 Al3 H7M 21.7 . .
O11 Al4 O9 127.2(2) . .
O11 Al4 O10 121.2(2) . .
O9 Al4 O10 111.6(2) . .
O11 Al4 O8 85.3(2) . .
O9 Al4 O8 90.5(2) . .
O10 Al4 O8 93.6(2) . .
O11 Al4 N2 89.8(2) . .
O9 Al4 N2 90.4(2) . .
O10 Al4 N2 91.1(2) . .
O8 Al4 N2 174.5(2) . .
O1 C1 C8 121.8(7) . .
O1 C1 C2 120.4(7) . .
C8 C1 C2 117.7(7) . .
C4 C2 C1 118.7(7) . .
C4 C2 C3 122.1(7) . .
C1 C2 C3 119.2(6) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 123.6(8) . .
C5 C4 H4A 118.2 . .
C2 C4 H4A 118.2 . .
C7 C5 C4 117.8(7) . .
C7 C5 C6 121.8(8) . .
C4 C5 C6 120.3(9) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 C8 123.5(7) . .
C5 C7 H7A 118.2 . .
C8 C7 H7A 118.2 . .
C7 C8 C1 118.5(7) . .
C7 C8 C9 120.3(7) . .
C1 C8 C9 121.1(7) . .
C8 C9 N1 113.6(6) . .
C8 C9 H9A 108.8 . .
N1 C9 H9A 108.8 . .
C8 C9 H9B 108.8 . .
N1 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O2 C10 C17 121.3(6) . .
O2 C10 C11 117.6(6) . .
C17 C10 C11 121.2(6) . .
C13 C11 C10 118.0(7) . .
C13 C11 C12 123.0(7) . .
C10 C11 C12 119.0(6) . .
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 . .
C14 C13 C11 122.5(7) . .
C14 C13 H13A 118.7 . .
C11 C13 H13A 118.7 . .
C13 C14 C16 119.8(7) . .
C13 C14 C15 122.1(8) . .
C16 C14 C15 118.1(8) . .
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 . .
C17 C16 C14 118.6(8) . .
C17 C16 H16A 120.7 . .
C14 C16 H16A 120.7 . .
C10 C17 C16 119.8(7) . .
C10 C17 C18 120.6(6) . .
C16 C17 C18 119.4(7) . .
N1 C18 C17 114.1(6) . .
N1 C18 H18A 108.7 . .
C17 C18 H18A 108.7 . .
N1 C18 H18B 108.7 . .
C17 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O3 C19 C26 121.2(6) . .
O3 C19 C20 118.1(6) . .
C26 C19 C20 120.6(7) . .
C19 C20 C22 117.8(7) . .
C19 C20 C21 121.1(7) . .
C22 C20 C21 121.1(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C20 122.6(8) . .
C23 C22 H22A 118.7 . .
C20 C22 H22A 118.7 . .
C22 C23 C25 117.2(8) . .
C22 C23 C24 121.1(8) . .
C25 C23 C24 121.6(8) . .
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 . .
C26 C25 C23 122.3(8) . .
C26 C25 H25A 118.9 . .
C23 C25 H25A 118.9 . .
C25 C26 C19 119.4(7) . .
C25 C26 C27 121.9(7) . .
C19 C26 C27 118.7(6) . .
N1 C27 C26 111.8(6) . .
N1 C27 H27A 109.2 . .
C26 C27 H27A 109.2 . .
N1 C27 H27B 109.2 . .
C26 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C29 C28 O9 120.4(6) . .
C29 C28 C35 119.5(6) . .
O9 C28 C35 120.1(6) . .
C28 C29 C31 119.8(7) . .
C28 C29 C30 121.0(6) . .
C31 C29 C30 119.3(7) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C29 122.0(7) . .
C32 C31 H31A 119.0 . .
C29 C31 H31A 119.0 . .
C31 C32 C34 117.8(7) . .
C31 C32 C33 122.1(7) . .
C34 C32 C33 120.1(7) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C32 120.6(7) . .
C35 C34 H34A 119.7 . .
C32 C34 H34A 119.7 . .
C34 C35 C28 120.4(7) . .
C34 C35 C36 121.5(6) . .
C28 C35 C36 118.1(6) . .
N2 C36 C35 112.7(5) . .
N2 C36 H36A 109.0 . .
C35 C36 H36A 109.0 . .
N2 C36 H36B 109.0 . .
C35 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
C44 C37 O10 120.3(6) . .
C44 C37 C38 121.7(6) . .
O10 C37 C38 118.0(6) . .
C37 C38 C40 117.1(7) . .
C37 C38 C39 123.8(6) . .
C40 C38 C39 119.1(7) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C38 122.4(7) . .
C41 C40 H40A 118.8 . .
C38 C40 H40A 118.8 . .
C43 C41 C40 117.6(7) . .
C43 C41 C42 122.4(7) . .
C40 C41 C42 120.0(7) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 C44 122.7(7) . .
C41 C43 H43A 118.7 . .
C44 C43 H43A 118.7 . .
C37 C44 C43 118.5(7) . .
C37 C44 C45 122.3(6) . .
C43 C44 C45 119.2(6) . .
N2 C45 C44 111.5(6) . .
N2 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
N2 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
O11 C46 C53 121.9(6) . .
O11 C46 C47 118.5(7) . .
C53 C46 C47 119.6(6) . .
C49 C47 C46 116.7(7) . .
C49 C47 C48 124.1(7) . .
C46 C47 C48 119.2(7) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 C50 125.8(8) . .
C47 C49 H49A 117.1 . .
C50 C49 H49A 117.1 . .
C52 C50 C49 115.3(7) . .
C52 C50 C51 122.5(8) . .
C49 C50 C51 122.2(8) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 C53 122.3(7) . .
C50 C52 H52A 118.8 . .
C53 C52 H52A 118.8 . .
C46 C53 C52 120.3(7) . .
C46 C53 C54 120.3(6) . .
C52 C53 C54 119.3(6) . .
C53 C54 N2 113.4(5) . .
C53 C54 H54A 108.9 . .
N2 C54 H54A 108.9 . .
C53 C54 H54B 108.9 . .
N2 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
Cl1 C55 Cl2 116.5(10) . .
Cl1 C55 H55A 108.2 . .
Cl2 C55 H55A 108.2 . .
Cl1 C55 H55B 108.2 . .
Cl2 C55 H55B 108.2 . .
H55A C55 H55B 107.3 . .
Cl4 C56 Cl3 111.7(7) . .
Cl4 C56 H56A 109.3 . .
Cl3 C56 H56A 109.3 . .
Cl4 C56 H56B 109.3 . .
Cl3 C56 H56B 109.3 . .
H56A C56 H56B 107.9 . .
Cl5 C57 Cl6 115.6(8) . .
Cl5 C57 H57A 108.4 . .
Cl6 C57 H57A 108.4 . .
Cl5 C57 H57B 108.4 . .
Cl6 C57 H57B 108.4 . .
H57A C57 H57B 107.5 . .
C60 C58 C59 111.6(12) . .
C60 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
C60 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C58 C59 C59 114.3(10) . 2_675
C58 C59 H59A 108.7 . .
C59 C59 H59A 108.7 2_675 .
C58 C59 H59B 108.7 . .
C59 C59 H59B 108.7 2_675 .
H59A C59 H59B 107.6 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C18 N1 C9 110.2(5) . .
C18 N1 C27 108.9(6) . .
C9 N1 C27 109.8(5) . .
C18 N1 Al1 110.2(4) . .
C9 N1 Al1 107.7(4) . .
C27 N1 Al1 110.1(4) . .
C36 N2 C45 110.1(5) . .
C36 N2 C54 108.3(5) . .
C45 N2 C54 108.4(5) . .
C36 N2 Al4 111.4(4) . .
C45 N2 Al4 108.4(4) . .
C54 N2 Al4 110.1(4) . .
C1 O1 Al1 132.4(5) . .
C10 O2 Al1 136.8(5) . .
C19 O3 Al1 133.4(4) . .
Al1 O4 Al2 139.4(3) . .
Al1 O4 H4O 110.1 . .
Al2 O4 H4O 110.5 . .
Al2 O5 H5M 114.9 . .
Al2 O5 H5N 120.3 . .
H5M O5 H5N 124.7 . .
Al3 O6 Al2 104.0(2) . .
Al3 O6 H6O 128.0 . .
Al2 O6 H6O 128.0 . .
Al3 O7 H7M 90.0 . .
Al3 O7 H7N 107.3 . .
H7M O7 H7N 162.2 . .
Al4 O8 Al3 138.4(3) . .
Al4 O8 H8O 111.1 . .
Al3 O8 H8O 110.6 . .
C28 O9 Al4 133.5(4) . .
C37 O10 Al4 131.4(4) . .
C46 O11 Al4 136.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.761(5) .
Al1 O3 1.779(5) .
Al1 O1 1.794(5) .
Al1 O4 1.857(5) .
Al1 N1 2.077(6) .
Al2 O6 1.865(5) .
Al2 O6 1.865(5) 2_655
Al2 O4 1.864(4) .
Al2 O4 1.864(4) 2_655
Al2 O5 1.898(5) 2_655
Al2 O5 1.898(5) .
Al3 O6 1.846(5) .
Al3 O6 1.846(5) 2_655
Al3 O8 1.887(4) .
Al3 O8 1.887(4) 2_655
Al3 O7 1.908(5) 2_655
Al3 O7 1.908(5) .
Al3 H7M 2.0534 .
Al4 O11 1.776(5) .
Al4 O9 1.785(5) .
Al4 O10 1.810(5) .
Al4 O8 1.854(5) .
Al4 N2 2.067(6) .
C1 O1 1.334(9) .
C1 C8 1.422(11) .
C1 C2 1.426(11) .
C2 C4 1.377(11) .
C2 C3 1.509(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.354(12) .
C4 H4A 0.9500 .
C5 C7 1.355(12) .
C5 C6 1.530(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.383(11) .
C7 H7A 0.9500 .
C8 C9 1.491(11) .
C9 N1 1.498(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O2 1.355(8) .
C10 C17 1.379(11) .
C10 C11 1.408(10) .
C11 C13 1.388(10) .
C11 C12 1.495(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.355(11) .
C13 H13A 0.9500 .
C14 C16 1.422(11) .
C14 C15 1.514(11) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.412(11) .
C16 H16A 0.9500 .
C17 C18 1.518(11) .
C18 N1 1.497(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O3 1.364(8) .
C19 C26 1.377(10) .
C19 C20 1.397(10) .
C20 C22 1.402(11) .
C20 C21 1.494(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.362(12) .
C22 H22A 0.9500 .
C23 C25 1.401(12) .
C23 C24 1.507(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.367(11) .
C25 H25A 0.9500 .
C26 C27 1.518(11) .
C27 N1 1.498(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.363(10) .
C28 O9 1.365(8) .
C28 C35 1.409(10) .
C29 C31 1.393(10) .
C29 C30 1.506(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.378(10) .
C31 H31A 0.9500 .
C32 C34 1.408(11) .
C32 C33 1.517(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.369(10) .
C34 H34A 0.9500 .
C35 C36 1.503(10) .
C36 N2 1.469(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C44 1.376(10) .
C37 O10 1.379(8) .
C37 C38 1.404(10) .
C38 C40 1.417(11) .
C38 C39 1.486(11) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.388(11) .
C40 H40A 0.9500 .
C41 C43 1.371(11) .
C41 C42 1.517(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.405(10) .
C43 H43A 0.9500 .
C44 C45 1.490(10) .
C45 N2 1.480(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O11 1.339(8) .
C46 C53 1.376(10) .
C46 C47 1.419(11) .
C47 C49 1.375(10) .
C47 C48 1.491(11) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.381(12) .
C49 H49A 0.9500 .
C50 C52 1.382(11) .
C50 C51 1.482(12) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.389(10) .
C52 H52A 0.9500 .
C53 C54 1.508(10) .
C54 N2 1.537(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 Cl1 1.547(17) .
C55 Cl2 1.76(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 Cl4 1.701(13) .
C56 Cl3 1.750(14) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 Cl5 1.678(15) .
C57 Cl6 1.680(13) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C60 1.501(18) .
C58 C59 1.509(17) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C59 1.61(2) 2_675
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O4 H4O 0.9674 .
O5 H5M 0.6646 .
O5 H5N 1.1070 .
O6 H6O 0.9515 .
O7 H7M 0.7579 .
O7 H7N 0.9539 .
O8 H8O 0.9536 .
