#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:55:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178707 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/18/4081805.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_4081805
loop_
_publ_author_name
'Myers, Thomas W.'
'Berben, Louise A.'
_publ_section_title
;
 Aluminum--Amido-Mediated Heterolytic Addition of Water Affords an
 Alumoxane
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6647
_journal_paper_doi               10.1021/om400556s
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C121 H136.62 Al2 N6 O1.38'
_chemical_formula_weight         1751.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5829(11)
_cell_length_b                   20.2057(12)
_cell_length_c                   27.4435(17)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.84
_cell_volume                     10304.5(11)
_computing_cell_refinement       'Bruker Duo'
_computing_data_collection       'Bruker Duo'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            128698
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3767
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15793
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0637
_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)+(0.0875P)²+13.6268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                13615
_reflns_number_total             15793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400556s_si_002.cif
_cod_data_source_block           twm149
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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      C2/C
_cod_database_code               4081805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.53198(2) 0.44770(2) 0.194820(14) 0.01469(9) Uani 1 1 d . . .
O1 O 0.5000 0.47254(7) 0.2500 0.0177(2) Uani 1 2 d S . .
N1 N 0.43862(6) 0.37665(5) 0.17977(4) 0.0159(2) Uani 1 1 d . A .
H1N H 0.4197 0.3789 0.2109 0.019 Uiso 1 1 d R . .
N2 N 0.48820(6) 0.48732(6) 0.13986(4) 0.0161(2) Uani 1 1 d . A .
N3 N 0.61064(6) 0.51958(6) 0.17398(4) 0.0154(2) Uani 1 1 d . A .
C1 C 0.38934(7) 0.41483(7) 0.14866(5) 0.0177(2) Uani 1 1 d . . .
C2 C 0.41750(7) 0.46999(7) 0.12764(5) 0.0172(2) Uani 1 1 d . A .
C3 C 0.38040(8) 0.51154(7) 0.09251(5) 0.0214(3) Uani 1 1 d . . .
H3A H 0.3315 0.5054 0.0868 0.026 Uiso 1 1 calc R A .
C4 C 0.41681(8) 0.55931(7) 0.06798(5) 0.0229(3) Uani 1 1 d . A .
H4A H 0.3929 0.5850 0.0450 0.027 Uiso 1 1 calc R . .
C5 C 0.49202(8) 0.57041(7) 0.07728(5) 0.0211(3) Uani 1 1 d . . .
H5A H 0.5181 0.6012 0.0594 0.025 Uiso 1 1 calc R A .
C6 C 0.52394(7) 0.53405(7) 0.11347(5) 0.0167(2) Uani 1 1 d . A .
C7 C 0.59837(7) 0.54527(6) 0.13132(5) 0.0164(2) Uani 1 1 d . . .
C8 C 0.44337(7) 0.30750(7) 0.16411(5) 0.0175(2) Uani 1 1 d . . .
C9 C 0.40609(8) 0.25772(7) 0.18985(5) 0.0211(3) Uani 1 1 d . A .
C10 C 0.41060(9) 0.19241(8) 0.17308(6) 0.0288(3) Uani 1 1 d . . .
H10A H 0.3867 0.1591 0.1900 0.035 Uiso 1 1 calc R A .
C11 C 0.44976(11) 0.17629(8) 0.13193(7) 0.0336(4) Uani 1 1 d . A .
H11A H 0.4519 0.1327 0.1212 0.040 Uiso 1 1 calc R . .
C12 C 0.48574(10) 0.22562(8) 0.10678(6) 0.0295(3) Uani 1 1 d . . .
H12A H 0.5118 0.2146 0.0790 0.035 Uiso 1 1 calc R A .
C13 C 0.48384(8) 0.29165(7) 0.12212(5) 0.0214(3) Uani 1 1 d . A .
C14 C 0.35989(8) 0.27015(7) 0.23476(6) 0.0240(3) Uani 1 1 d . . .
H14A H 0.3614 0.3176 0.2421 0.029 Uiso 1 1 calc R A .
C15 C 0.28107(9) 0.25085(9) 0.22514(7) 0.0317(3) Uani 1 1 d . A .
H15A H 0.2632 0.2752 0.1976 0.048 Uiso 1 1 calc R . .
H15B H 0.2526 0.2610 0.2533 0.048 Uiso 1 1 calc R . .
H15C H 0.2782 0.2043 0.2184 0.048 Uiso 1 1 calc R . .
C16 C 0.38924(10) 0.23251(9) 0.27912(6) 0.0317(3) Uani 1 1 d . A .
H16A H 0.4383 0.2453 0.2849 0.048 Uiso 1 1 calc R . .
H16B H 0.3871 0.1858 0.2730 0.048 Uiso 1 1 calc R . .
H16C H 0.3607 0.2429 0.3072 0.048 Uiso 1 1 calc R . .
C17 C 0.52459(9) 0.34287(8) 0.09239(5) 0.0244(3) Uani 1 1 d . . .
H17A H 0.5258 0.3838 0.1115 0.029 Uiso 1 1 calc R A .
C18 C 0.48638(11) 0.35866(10) 0.04409(6) 0.0364(4) Uani 1 1 d . A .
H18A H 0.4368 0.3689 0.0503 0.055 Uiso 1 1 calc R . .
H18B H 0.4892 0.3210 0.0229 0.055 Uiso 1 1 calc R . .
H18C H 0.5092 0.3959 0.0289 0.055 Uiso 1 1 calc R . .
C19 C 0.60279(10) 0.32244(10) 0.08286(7) 0.0372(4) Uani 1 1 d . A .
H19A H 0.6266 0.3142 0.1133 0.056 Uiso 1 1 calc R . .
H19B H 0.6272 0.3574 0.0659 0.056 Uiso 1 1 calc R . .
H19C H 0.6036 0.2830 0.0634 0.056 Uiso 1 1 calc R . .
C20 C 0.31253(7) 0.39441(7) 0.14456(5) 0.0194(2) Uani 1 1 d . A .
C21 C 0.26218(8) 0.41998(9) 0.17723(7) 0.0304(3) Uani 1 1 d . . .
H21A H 0.2772 0.4492 0.2014 0.036 Uiso 1 1 calc R A .
C22 C 0.18967(9) 0.40239(10) 0.17416(8) 0.0372(4) Uani 1 1 d . A .
H22A H 0.1567 0.4199 0.1961 0.045 Uiso 1 1 calc R . .
C23 C 0.16672(8) 0.35855(9) 0.13821(7) 0.0331(4) Uani 1 1 d . . .
H23A H 0.1184 0.3470 0.1359 0.040 Uiso 1 1 calc R A .
C24 C 0.21642(9) 0.33216(9) 0.10578(6) 0.0304(3) Uani 1 1 d . A .
H24A H 0.2013 0.3028 0.0818 0.036 Uiso 1 1 calc R . .
C25 C 0.28903(8) 0.34952(8) 0.10909(5) 0.0247(3) Uani 1 1 d . . .
H25A H 0.3220 0.3311 0.0876 0.030 Uiso 1 1 calc R A .
C26 C 0.65113(7) 0.57990(7) 0.09950(5) 0.0200(2) Uani 1 1 d . A .
C27 C 0.65290(8) 0.56231(8) 0.05007(5) 0.0259(3) Uani 1 1 d . . .
H27A H 0.6211 0.5306 0.0382 0.031 Uiso 1 1 calc R A .
C28 C 0.70200(10) 0.59205(10) 0.01857(6) 0.0341(4) Uani 1 1 d . A .
H28A H 0.7028 0.5801 -0.0142 0.041 Uiso 1 1 calc R . .
C29 C 0.74964(10) 0.63937(10) 0.03593(7) 0.0367(4) Uani 1 1 d . . .
H29A H 0.7819 0.6596 0.0148 0.044 Uiso 1 1 calc R A .
C30 C 0.74921(9) 0.65660(9) 0.08487(7) 0.0320(3) Uani 1 1 d . A .
H30A H 0.7815 0.6880 0.0965 0.038 Uiso 1 1 calc R . .
C31 C 0.70044(8) 0.62696(8) 0.11674(6) 0.0236(3) Uani 1 1 d . . .
H31A H 0.7007 0.6385 0.1495 0.028 Uiso 1 1 calc R A .
C32 C 0.67766(7) 0.52960(7) 0.19954(5) 0.0172(2) Uani 1 1 d . . .
C33 C 0.67587(7) 0.57436(7) 0.23905(5) 0.0183(2) Uani 1 1 d . A .
C34 C 0.73985(8) 0.58492(8) 0.26475(6) 0.0245(3) Uani 1 1 d . . .
H34A H 0.7402 0.6141 0.2909 0.029 Uiso 1 1 calc R A .
C35 C 0.80312(8) 0.55246(8) 0.25181(6) 0.0285(3) Uani 1 1 d . A .
H35A H 0.8455 0.5608 0.2688 0.034 Uiso 1 1 calc R . .
C36 C 0.80297(8) 0.50788(8) 0.21375(6) 0.0277(3) Uani 1 1 d . . .
H36A H 0.8453 0.4859 0.2058 0.033 Uiso 1 1 calc R A .
C37 C 0.74030(7) 0.49496(7) 0.18668(5) 0.0221(3) Uani 1 1 d . A .
C38 C 0.60719(7) 0.61133(7) 0.25221(5) 0.0201(2) Uani 1 1 d . . .
H38A H 0.5666 0.5812 0.2468 0.024 Uiso 1 1 calc R A .
C39 C 0.60535(10) 0.63301(10) 0.30562(6) 0.0330(3) Uani 1 1 d . A .
H39A H 0.6184 0.5964 0.3261 0.049 Uiso 1 1 calc R . .
H39B H 0.5577 0.6476 0.3138 0.049 Uiso 1 1 calc R . .
H39C H 0.6387 0.6686 0.3105 0.049 Uiso 1 1 calc R . .
C40 C 0.59584(8) 0.67227(8) 0.21933(6) 0.0263(3) Uani 1 1 d . A .
H40A H 0.5897 0.6581 0.1862 0.039 Uiso 1 1 calc R . .
H40B H 0.6370 0.7008 0.2216 0.039 Uiso 1 1 calc R . .
H40C H 0.5537 0.6959 0.2297 0.039 Uiso 1 1 calc R . .
C41 C 0.74342(9) 0.44421(9) 0.14595(6) 0.0294(3) Uani 1 1 d . . .
H41A H 0.6958 0.4420 0.1306 0.035 Uiso 1 1 calc R A .
C42 C 0.76121(11) 0.37516(9) 0.16696(8) 0.0397(4) Uani 1 1 d . A .
H42A H 0.7260 0.3634 0.1910 0.060 Uiso 1 1 calc R . .
H42B H 0.8081 0.3761 0.1818 0.060 Uiso 1 1 calc R . .
H42C H 0.7607 0.3430 0.1412 0.060 Uiso 1 1 calc R . .
C43 C 0.79817(11) 0.46376(12) 0.10694(8) 0.0433(5) Uani 1 1 d . A .
H43A H 0.7855 0.5062 0.0937 0.065 Uiso 1 1 calc R . .
H43B H 0.7981 0.4313 0.0814 0.065 Uiso 1 1 calc R . .
H43C H 0.8453 0.4661 0.1213 0.065 Uiso 1 1 calc R . .
C44 C 0.0383(2) 0.40885(16) -0.01057(12) 0.0799(10) Uani 1 1 d . . .
H44A H 0.0789 0.3945 -0.0294 0.120 Uiso 1 1 calc R . .
H44B H 0.0496 0.4499 0.0054 0.120 Uiso 1 1 calc R . .
H44C H -0.0024 0.4151 -0.0317 0.120 Uiso 1 1 calc R . .
C45 C 0.02039(15) 0.35675(13) 0.02744(10) 0.0556(6) Uani 1 1 d . . .
C46 C 0.06011(12) 0.30002(11) 0.03060(9) 0.0470(5) Uani 1 1 d . . .
H46A H 0.0972 0.2931 0.0085 0.056 Uiso 1 1 calc R . .
C47 C 0.04685(15) 0.25284(13) 0.06559(10) 0.0569(6) Uani 1 1 d . . .
H47A H 0.0750 0.2148 0.0670 0.068 Uiso 1 1 calc R . .
C48 C -0.0072(2) 0.2618(2) 0.09795(13) 0.0827(10) Uani 1 1 d . . .
H48A H -0.0177 0.2297 0.1212 0.099 Uiso 1 1 calc R . .
C49 C -0.0473(2) 0.3209(3) 0.09559(17) 0.0981(13) Uani 1 1 d . . .
H49A H -0.0841 0.3285 0.1178 0.118 Uiso 1 1 calc R . .
C50 C -0.03198(19) 0.3674(2) 0.06047(15) 0.0836(10) Uani 1 1 d . . .
H50A H -0.0581 0.4066 0.0595 0.100 Uiso 1 1 calc R . .
C51 C 0.2112(3) 0.2114(2) 0.4415(2) 0.1234(19) Uani 1 1 d . . .
H51A H 0.2361 0.2508 0.4317 0.185 Uiso 1 1 calc R . .
H51B H 0.1954 0.2160 0.4746 0.185 Uiso 1 1 calc R . .
H51C H 0.1702 0.2048 0.4207 0.185 Uiso 1 1 calc R . .
C52 C 0.2628(2) 0.1508(2) 0.43727(15) 0.0989(15) Uani 1 1 d D . .
C53 C 0.2662(2) 0.1048(3) 0.47222(14) 0.0988(14) Uani 1 1 d . . .
H53A H 0.2404 0.1101 0.5010 0.119 Uiso 1 1 calc R . .
C54 C 0.3092(2) 0.0483(2) 0.46508(17) 0.0963(13) Uani 1 1 d D . .
H54A H 0.3113 0.0162 0.4893 0.116 Uiso 1 1 calc R . .
C55 C 0.3468(3) 0.0399(3) 0.42473(18) 0.128(2) Uani 1 1 d D . .
H55A H 0.3749 0.0022 0.4210 0.154 Uiso 1 1 calc R . .
C56 C 0.3445(4) 0.0863(4) 0.38838(16) 0.166(3) Uani 1 1 d D . .
H56A H 0.3705 0.0811 0.3597 0.199 Uiso 1 1 calc R . .
C57 C 0.3008(3) 0.1424(3) 0.39659(17) 0.125(2) Uani 1 1 d D . .
H57A H 0.2985 0.1749 0.3726 0.150 Uiso 1 1 calc R . .
C58 C 0.0000 0.3411(3) 0.2500 0.130(3) Uani 1 2 d S . .
H58A H -0.0018 0.3249 0.2836 0.155 Uiso 0.50 1 d PR . .
H58B H 0.0439 0.3249 0.2343 0.155 Uiso 0.50 1 d PR . .
H58C H -0.0422 0.3249 0.2321 0.155 Uiso 0.50 1 d PR . .
C59 C 0.0000 0.41461(19) 0.2500 0.0769(14) Uani 1 2 d SD . .
C60 C 0.00157(17) 0.4497(2) 0.2070(2) 0.134(2) Uani 1 1 d D . .
H60A H 0.0028 0.4266 0.1777 0.161 Uiso 1 1 calc R . .
C61 C 0.00144(18) 0.5178(2) 0.2059(3) 0.204(5) Uani 1 1 d D . .
H61A H 0.0023 0.5407 0.1765 0.245 Uiso 1 1 calc R . .
C62 C 0.0000 0.5511(4) 0.2500 0.290(15) Uani 1 2 d SD . .
H1A H 0.587(3) 0.389(3) 0.194(2) 0.07(4) Uiso 0.813(13) 1 d P A 1
O2A O 0.5946(5) 0.3864(4) 0.1992(3) 0.026(2) Uiso 0.187(13) 1 d P 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'
Al Al 0.0645 0.0514 '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'
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
O2A Al1 O1 113.0(3) . .
O2A Al1 N2 131.1(3) . .
O1 Al1 N2 115.74(5) . .
O2A Al1 N3 92.6(3) . .
O1 Al1 N3 106.10(5) . .
N2 Al1 N3 78.03(5) . .
O2A Al1 N1 94.3(3) . .
O1 Al1 N1 94.58(4) . .
N2 Al1 N1 78.26(4) . .
N3 Al1 N1 153.59(4) . .
O2A Al1 H1A 6(2) . .
O1 Al1 H1A 118(2) . .
N2 Al1 H1A 126(2) . .
N3 Al1 H1A 94(2) . .
N1 Al1 H1A 91(2) . .
Al1 O1 Al1 145.73(9) . 2_655
C8 N1 C1 111.61(10) . .
C8 N1 Al1 127.25(8) . .
C1 N1 Al1 104.29(8) . .
C8 N1 H1N 109.9 . .
C1 N1 H1N 105.9 . .
Al1 N1 H1N 95.2 . .
C6 N2 C2 120.26(11) . .
C6 N2 Al1 120.51(9) . .
C2 N2 Al1 119.19(9) . .
C7 N3 C32 122.12(11) . .
C7 N3 Al1 113.13(9) . .
C32 N3 Al1 123.71(8) . .
C2 C1 N1 115.89(11) . .
C2 C1 C20 124.35(12) . .
N1 C1 C20 119.63(11) . .
C1 C2 N2 117.71(12) . .
C1 C2 C3 124.95(12) . .
N2 C2 C3 117.32(12) . .
C4 C3 C2 120.26(12) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.50(13) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 117.71(12) . .
C6 C5 H5A 121.1 . .
C4 C5 H5A 121.1 . .
N2 C6 C5 123.08(12) . .
N2 C6 C7 112.64(11) . .
C5 C6 C7 124.05(12) . .
N3 C7 C6 113.47(11) . .
N3 C7 C26 126.94(12) . .
C6 C7 C26 119.50(11) . .
C9 C8 C13 120.58(12) . .
C9 C8 N1 120.20(12) . .
C13 C8 N1 119.19(12) . .
C10 C9 C8 118.51(14) . .
C10 C9 C14 117.08(13) . .
C8 C9 C14 124.41(13) . .
C11 C10 C9 121.47(15) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C10 C11 C12 119.50(15) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
C11 C12 C13 121.59(15) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C12 C13 C8 118.34(14) . .
C12 C13 C17 118.34(13) . .
C8 C13 C17 123.31(12) . .
C9 C14 C16 111.09(13) . .
C9 C14 C15 110.92(13) . .
C16 C14 C15 110.34(12) . .
C9 C14 H14A 108.1 . .
C16 C14 H14A 108.1 . .
C15 C14 H14A 108.1 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 C19 112.41(14) . .
C13 C17 C18 112.00(13) . .
C19 C17 C18 110.21(14) . .
C13 C17 H17A 107.3 . .
C19 C17 H17A 107.3 . .
C18 C17 H17A 107.3 . .
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 . .
C21 C20 C25 118.54(13) . .
C21 C20 C1 119.47(12) . .
C25 C20 C1 121.98(13) . .
C22 C21 C20 120.98(15) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C23 C22 C21 119.96(16) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C24 C23 C22 119.65(14) . .
C24 C23 H23A 120.2 . .
C22 C23 H23A 120.2 . .
C23 C24 C25 120.32(15) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C24 C25 C20 120.53(15) . .
C24 C25 H25A 119.7 . .
C20 C25 H25A 119.7 . .
C31 C26 C27 118.80(13) . .
C31 C26 C7 123.47(13) . .
C27 C26 C7 117.69(12) . .
C28 C27 C26 120.46(15) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C29 C28 C27 120.14(16) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
C28 C29 C30 120.06(15) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C31 120.24(16) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C30 C31 C26 120.29(15) . .
C30 C31 H31A 119.9 . .
C26 C31 H31A 119.9 . .
C37 C32 C33 122.20(12) . .
C37 C32 N3 121.55(12) . .
C33 C32 N3 116.22(11) . .
C34 C33 C32 117.65(13) . .
C34 C33 C38 121.19(13) . .
C32 C33 C38 121.13(11) . .
C35 C34 C33 121.14(15) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
C36 C35 C34 119.99(14) . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 121.50(14) . .
C35 C36 H36A 119.2 . .
C37 C36 H36A 119.2 . .
C32 C37 C36 117.48(14) . .
C32 C37 C41 123.68(13) . .
C36 C37 C41 118.84(13) . .
C33 C38 C39 112.81(12) . .
C33 C38 C40 111.53(11) . .
C39 C38 C40 109.20(13) . .
C33 C38 H38A 107.7 . .
C39 C38 H38A 107.7 . .
C40 C38 H38A 107.7 . .
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 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 C43 111.53(15) . .
C37 C41 C42 110.09(15) . .
C43 C41 C42 110.61(14) . .
C37 C41 H41A 108.2 . .
C43 C41 H41A 108.2 . .
C42 C41 H41A 108.2 . .
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 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 118.8(3) . .
C50 C45 C44 120.7(3) . .
C46 C45 C44 120.4(3) . .
C45 C46 C47 121.9(3) . .
C45 C46 H46A 119.1 . .
C47 C46 H46A 119.1 . .
C48 C47 C46 119.9(3) . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C47 C48 C49 118.4(3) . .
C47 C48 H48A 120.8 . .
C49 C48 H48A 120.8 . .
C50 C49 C48 120.1(3) . .
C50 C49 H49A 120.0 . .
C48 C49 H49A 120.0 . .
C45 C50 C49 120.8(3) . .
C45 C50 H50A 119.6 . .
C49 C50 H50A 119.6 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C57 C52 C53 119.2(5) . .
C57 C52 C51 119.2(4) . .
C53 C52 C51 121.4(4) . .
C52 C53 C54 119.4(4) . .
C52 C53 H53A 120.3 . .
C54 C53 H53A 120.3 . .
C55 C54 C53 121.5(4) . .
C55 C54 H54A 119.3 . .
C53 C54 H54A 119.3 . .
C54 C55 C56 120.5(5) . .
C54 C55 H55A 119.8 . .
C56 C55 H55A 119.8 . .
C55 C56 C57 116.8(4) . .
C55 C56 H56A 121.6 . .
C57 C56 H56A 121.6 . .
C52 C57 C56 122.7(4) . .
C52 C57 H57A 118.6 . .
C56 C57 H57A 118.6 . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C60 118.0(6) . 2
C60 C59 C58 121.0(3) . .
C60 C59 C58 121.0(3) 2 .
C61 C60 C59 122.2(5) . .
C61 C60 H60A 118.9 . .
C59 C60 H60A 118.9 . .
C60 C61 C62 117.8(7) . .
C60 C61 H61A 121.1 . .
C62 C61 H61A 121.1 . .
C61 C62 C61 121.8(8) 2 .
Al1 O2A H1A 46(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2A 1.704(10) .
Al1 O1 1.7032(6) .
Al1 N2 1.8904(11) .
Al1 N3 2.1392(12) .
Al1 N1 2.2890(11) .
Al1 H1A 1.57(6) .
O1 Al1 1.7033(6) 2_655
N1 C8 1.4645(17) .
N1 C1 1.4697(17) .
N1 H1N 0.9264 .
N2 C6 1.3634(16) .
N2 C2 1.3999(16) .
N3 C7 1.3003(16) .
N3 C32 1.4426(16) .
C1 C2 1.3600(18) .
C1 C20 1.4899(18) .
C2 C3 1.4516(18) .
C3 C4 1.358(2) .
C3 H3A 0.9300 .
C4 C5 1.4379(19) .
C4 H4A 0.9300 .
C5 C6 1.3696(18) .
C5 H5A 0.9300 .
C6 C7 1.4840(18) .
C7 C26 1.4889(18) .
C8 C9 1.4114(19) .
C8 C13 1.4138(19) .
C9 C10 1.400(2) .
C9 C14 1.524(2) .
C10 C11 1.383(3) .
C10 H10A 0.9300 .
C11 C12 1.385(2) .
C11 H11A 0.9300 .
C12 C13 1.399(2) .
C12 H12A 0.9300 .
C13 C17 1.521(2) .
C14 C16 1.535(2) .
C14 C15 1.538(2) .
C14 H14A 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C19 1.534(2) .
C17 C18 1.536(2) .
C17 H17A 0.9800 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.396(2) .
C20 C25 1.3999(19) .
C21 C22 1.396(2) .
C21 H21A 0.9300 .
C22 C23 1.392(2) .
C22 H22A 0.9300 .
C23 C24 1.390(3) .
C23 H23A 0.9300 .
C24 C25 1.397(2) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C31 1.402(2) .
C26 C27 1.403(2) .
C27 C28 1.394(2) .
C27 H27A 0.9300 .
C28 C29 1.387(3) .
C28 H28A 0.9300 .
C29 C30 1.387(3) .
C29 H29A 0.9300 .
C30 C31 1.395(2) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C37 1.4039(19) .
C32 C33 1.4124(19) .
C33 C34 1.3977(18) .
C33 C38 1.5228(19) .
C34 C35 1.393(2) .
C34 H34A 0.9300 .
C35 C36 1.379(3) .
C35 H35A 0.9300 .
C36 C37 1.405(2) .
C36 H36A 0.9300 .
C37 C41 1.518(2) .
C38 C39 1.530(2) .
C38 C40 1.541(2) .
C38 H38A 0.9800 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C43 1.530(2) .
C41 C42 1.545(3) .
C41 H41A 0.9800 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.519(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C50 1.348(4) .
C45 C46 1.366(3) .
C46 C47 1.375(4) .
C46 H46A 0.9300 .
C47 C48 1.354(5) .
C47 H47A 0.9300 .
C48 C49 1.408(6) .
C48 H48A 0.9300 .
C49 C50 1.375(6) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 C52 1.561(7) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C57 1.333(5) .
C52 C53 1.336(5) .
C53 C54 1.407(7) .
C53 H53A 0.9300 .
C54 C55 1.321(6) .
C54 H54A 0.9300 .
C55 C56 1.369(6) .
C55 H55A 0.9300 .
C56 C57 1.413(6) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 C59 1.486(6) .
C58 H58A 0.9799 .
C58 H58B 0.9801 .
C58 H58C 0.9801 .
C59 C60 1.377(5) .
C59 C60 1.377(5) 2
C60 C61 1.376(5) .
C60 H60A 0.9300 .
C61 C62 1.384(7) .
C61 H61A 0.9300 .
C62 C61 1.384(7) 2
O2A H1A 0.21(6) .
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
O2A Al1 O1 Al1 -45.9(3) . 2_655
N2 Al1 O1 Al1 129.83(5) . 2_655
N3 Al1 O1 Al1 -145.93(4) . 2_655
N1 Al1 O1 Al1 50.67(3) . 2_655
O2A Al1 N1 C8 -17.0(3) . .
O1 Al1 N1 C8 -130.46(10) . .
N2 Al1 N1 C8 114.17(11) . .
N3 Al1 N1 C8 87.66(14) . .
O2A Al1 N1 C1 -149.1(3) . .
O1 Al1 N1 C1 97.38(8) . .
N2 Al1 N1 C1 -17.98(8) . .
N3 Al1 N1 C1 -44.50(14) . .
O2A Al1 N2 C6 -78.8(4) . .
O1 Al1 N2 C6 106.37(11) . .
N3 Al1 N2 C6 4.10(10) . .
N1 Al1 N2 C6 -164.19(11) . .
O2A Al1 N2 C2 103.6(4) . .
O1 Al1 N2 C2 -71.17(11) . .
N3 Al1 N2 C2 -173.43(11) . .
N1 Al1 N2 C2 18.28(10) . .
O2A Al1 N3 C7 119.7(3) . .
O1 Al1 N3 C7 -125.49(9) . .
N2 Al1 N3 C7 -11.85(9) . .
N1 Al1 N3 C7 14.69(16) . .
O2A Al1 N3 C32 -48.9(3) . .
O1 Al1 N3 C32 65.97(11) . .
N2 Al1 N3 C32 179.61(11) . .
N1 Al1 N3 C32 -153.85(10) . .
C8 N1 C1 C2 -124.45(13) . .
Al1 N1 C1 C2 16.15(13) . .
C8 N1 C1 C20 59.50(15) . .
Al1 N1 C1 C20 -159.90(10) . .
N1 C1 C2 N2 -3.95(18) . .
C20 C1 C2 N2 171.89(12) . .
N1 C1 C2 C3 174.49(12) . .
C20 C1 C2 C3 -9.7(2) . .
C6 N2 C2 C1 167.52(12) . .
Al1 N2 C2 C1 -14.94(17) . .
C6 N2 C2 C3 -11.04(19) . .
Al1 N2 C2 C3 166.51(10) . .
C1 C2 C3 C4 -169.63(14) . .
N2 C2 C3 C4 8.8(2) . .
C2 C3 C4 C5 -1.5(2) . .
C3 C4 C5 C6 -3.8(2) . .
C2 N2 C6 C5 6.1(2) . .
Al1 N2 C6 C5 -171.44(11) . .
C2 N2 C6 C7 -179.27(11) . .
Al1 N2 C6 C7 3.22(15) . .
C4 C5 C6 N2 1.6(2) . .
C4 C5 C6 C7 -172.47(13) . .
C32 N3 C7 C6 -174.75(11) . .
Al1 N3 C7 C6 16.51(14) . .
C32 N3 C7 C26 8.7(2) . .
Al1 N3 C7 C26 -160.05(11) . .
N2 C6 C7 N3 -13.53(17) . .
C5 C6 C7 N3 161.08(13) . .
N2 C6 C7 C26 163.31(12) . .
C5 C6 C7 C26 -22.1(2) . .
C1 N1 C8 C9 -102.48(14) . .
Al1 N1 C8 C9 128.12(11) . .
C1 N1 C8 C13 75.56(15) . .
Al1 N1 C8 C13 -53.84(16) . .
C13 C8 C9 C10 0.5(2) . .
N1 C8 C9 C10 178.51(13) . .
C13 C8 C9 C14 -178.66(13) . .
N1 C8 C9 C14 -0.6(2) . .
C8 C9 C10 C11 -0.8(2) . .
C14 C9 C10 C11 178.45(15) . .
C9 C10 C11 C12 0.3(3) . .
C10 C11 C12 C13 0.4(3) . .
C11 C12 C13 C8 -0.6(2) . .
C11 C12 C13 C17 -179.80(16) . .
C9 C8 C13 C12 0.2(2) . .
N1 C8 C13 C12 -177.85(13) . .
C9 C8 C13 C17 179.32(13) . .
N1 C8 C13 C17 1.3(2) . .
C10 C9 C14 C16 61.90(17) . .
C8 C9 C14 C16 -118.94(15) . .
C10 C9 C14 C15 -61.22(18) . .
C8 C9 C14 C15 117.94(15) . .
C12 C13 C17 C19 -50.91(19) . .
C8 C13 C17 C19 129.95(15) . .
C12 C13 C17 C18 73.82(19) . .
C8 C13 C17 C18 -105.32(16) . .
C2 C1 C20 C21 -86.03(19) . .
N1 C1 C20 C21 89.67(17) . .
C2 C1 C20 C25 94.67(18) . .
N1 C1 C20 C25 -89.64(17) . .
C25 C20 C21 C22 -1.3(3) . .
C1 C20 C21 C22 179.40(17) . .
C20 C21 C22 C23 0.2(3) . .
C21 C22 C23 C24 0.5(3) . .
C22 C23 C24 C25 -0.1(3) . .
C23 C24 C25 C20 -1.0(3) . .
C21 C20 C25 C24 1.6(2) . .
C1 C20 C25 C24 -179.05(14) . .
N3 C7 C26 C31 -44.2(2) . .
C6 C7 C26 C31 139.44(14) . .
N3 C7 C26 C27 133.35(15) . .
C6 C7 C26 C27 -43.02(19) . .
C31 C26 C27 C28 -1.1(2) . .
C7 C26 C27 C28 -178.80(15) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 0.9(3) . .
C28 C29 C30 C31 -0.6(3) . .
C29 C30 C31 C26 -0.5(3) . .
C27 C26 C31 C30 1.4(2) . .
C7 C26 C31 C30 178.88(14) . .
C7 N3 C32 C37 -77.09(17) . .
Al1 N3 C32 C37 90.45(14) . .
C7 N3 C32 C33 104.98(15) . .
Al1 N3 C32 C33 -87.48(13) . .
C37 C32 C33 C34 1.8(2) . .
N3 C32 C33 C34 179.68(12) . .
C37 C32 C33 C38 179.97(13) . .
N3 C32 C33 C38 -2.10(18) . .
C32 C33 C34 C35 0.0(2) . .
C38 C33 C34 C35 -178.18(14) . .
C33 C34 C35 C36 -1.5(2) . .
C34 C35 C36 C37 1.2(2) . .
C33 C32 C37 C36 -2.0(2) . .
N3 C32 C37 C36 -179.84(13) . .
C33 C32 C37 C41 177.13(14) . .
N3 C32 C37 C41 -0.7(2) . .
C35 C36 C37 C32 0.5(2) . .
C35 C36 C37 C41 -178.68(15) . .
C34 C33 C38 C39 -26.20(19) . .
C32 C33 C38 C39 155.65(14) . .
C34 C33 C38 C40 97.14(16) . .
C32 C33 C38 C40 -81.02(16) . .
C32 C37 C41 C43 120.80(16) . .
C36 C37 C41 C43 -60.1(2) . .
C32 C37 C41 C42 -116.03(16) . .
C36 C37 C41 C42 63.12(19) . .
C50 C45 C46 C47 1.8(4) . .
C44 C45 C46 C47 177.9(2) . .
C45 C46 C47 C48 0.4(4) . .
C46 C47 C48 C49 -1.9(5) . .
C47 C48 C49 C50 1.1(6) . .
C46 C45 C50 C49 -2.6(6) . .
C44 C45 C50 C49 -178.6(4) . .
C48 C49 C50 C45 1.1(7) . .
C57 C52 C53 C54 -0.7(6) . .
C51 C52 C53 C54 175.0(4) . .
C52 C53 C54 C55 0.5(7) . .
C53 C54 C55 C56 -0.2(7) . .
C54 C55 C56 C57 0.2(8) . .
C53 C52 C57 C56 0.7(8) . .
C51 C52 C57 C56 -175.1(5) . .
C55 C56 C57 C52 -0.5(9) . .
C60 C59 C60 C61 -0.2(2) 2 .
C58 C59 C60 C61 179.8(2) . .
C59 C60 C61 C62 0.3(5) . .
C60 C61 C62 C61 -0.1(2) . 2
