#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:17:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046392.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_7046392
loop_
_publ_author_name
'Gesslbauer, S.'
'Cheek, H.'
'White, A. J. P.'
'Romain, C.'
_publ_section_title
;
 Highly active aluminium catalysts for room temperature ring-opening
 polymerisation of rac-lactide.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10410
_journal_page_last               10414
_journal_paper_doi               10.1039/c8dt01526k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C74 H106 Al2 N4 O6, 4(C6 H6)'
_chemical_formula_sum            'C98 H130 Al2 N4 O6'
_chemical_formula_weight         1514.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.350(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4292(4)
_cell_length_b                   15.4213(4)
_cell_length_c                   22.2668(5)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0790
_cell_measurement_theta_min      2.6900
_cell_volume                     4603.5(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16778
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.238
_diffrn_reflns_theta_min         2.448
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9164
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+1.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6643
_reflns_number_total             9164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01526k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7046390--7046392.cif.'
_cod_database_code               7046392
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.43633(4) 0.50430(3) 0.55075(2) 0.01796(12) Uani 1 1 d . . . . .
O1 O 0.37979(8) 0.61135(7) 0.53769(4) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.33992(12) 0.64205(11) 0.58768(7) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.26460(13) 0.70570(11) 0.58746(7) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.22582(13) 0.72488(12) 0.64257(8) 0.0327(4) Uani 1 1 d . . . . .
H3A H 0.1736 0.7664 0.6429 0.039 Uiso 1 1 calc R U . . .
C4 C 0.25829(14) 0.68728(13) 0.69750(8) 0.0329(4) Uani 1 1 d . . . . .
C5 C 0.33707(13) 0.62928(12) 0.69696(7) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.3633 0.6039 0.7334 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37722(12) 0.60872(11) 0.64310(7) 0.0224(4) Uani 1 1 d . . . . .
N7 N 0.46168(9) 0.55033(9) 0.63734(6) 0.0209(3) Uani 1 1 d D . . . .
H7 H 0.5184(2) 0.5816(3) 0.6397(7) 0.024(5) Uiso 1 1 d D . . . .
C8 C 0.47562(13) 0.47664(11) 0.67930(7) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.4109 0.4483 0.6856 0.031 Uiso 1 1 calc R U . . .
H8B H 0.5050 0.4967 0.7187 0.031 Uiso 1 1 calc R U . . .
C9 C 0.54555(13) 0.41389(11) 0.65050(7) 0.0254(4) Uani 1 1 d . . . . .
H9A H 0.6117 0.4412 0.6469 0.030 Uiso 1 1 calc R U . . .
H9B H 0.5544 0.3611 0.6755 0.030 Uiso 1 1 calc R U . . .
N10 N 0.50077(10) 0.39071(9) 0.58951(6) 0.0224(3) Uani 1 1 d D . . . .
H10 H 0.5484(3) 0.3667(5) 0.5680(2) 0.032(5) Uiso 1 1 d D . . . .
C11 C 0.41874(12) 0.32988(11) 0.59420(7) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.43090(14) 0.24198(11) 0.60381(7) 0.0268(4) Uani 1 1 d . . . . .
H12A H 0.4959 0.2174 0.6057 0.032 Uiso 1 1 calc R U . . .
C13 C 0.34842(14) 0.18929(12) 0.61068(7) 0.0296(4) Uani 1 1 d . . . . .
C14 C 0.25560(14) 0.23020(12) 0.61011(8) 0.0307(4) Uani 1 1 d . . . . .
H14A H 0.1990 0.1953 0.6167 0.037 Uiso 1 1 calc R U . . .
C15 C 0.24010(13) 0.31892(12) 0.60053(7) 0.0260(4) Uani 1 1 d . . . . .
C16 C 0.32451(12) 0.36927(11) 0.58902(7) 0.0209(4) Uani 1 1 d . . . . .
O16 O 0.32050(8) 0.45271(7) 0.57313(5) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.22920(13) 0.75169(12) 0.52883(8) 0.0305(4) Uani 1 1 d . . . . .
C18 C 0.18795(16) 0.68613(14) 0.48231(9) 0.0470(6) Uani 1 1 d . . . . .
H18A H 0.2411 0.6462 0.4721 0.070 Uiso 1 1 calc R U . . .
H18B H 0.1627 0.7168 0.4460 0.070 Uiso 1 1 calc R U . . .
H18C H 0.1335 0.6533 0.4990 0.070 Uiso 1 1 calc R U . . .
C19 C 0.31779(16) 0.79940(14) 0.50358(9) 0.0438(5) Uani 1 1 d . . . . .
H19A H 0.3413 0.8447 0.5319 0.066 Uiso 1 1 calc R U . . .
H19B H 0.2968 0.8259 0.4649 0.066 Uiso 1 1 calc R U . . .
H19C H 0.3719 0.7581 0.4979 0.066 Uiso 1 1 calc R U . . .
C20 C 0.14776(18) 0.81883(16) 0.53854(10) 0.0564(6) Uani 1 1 d . . . . .
H20A H 0.0893 0.7898 0.5537 0.085 Uiso 1 1 calc R U . . .
H20B H 0.1289 0.8475 0.5003 0.085 Uiso 1 1 calc R U . . .
H20C H 0.1729 0.8621 0.5679 0.085 Uiso 1 1 calc R U . . .
C21 C 0.20497(16) 0.70847(16) 0.75510(9) 0.0470(6) Uani 1 1 d . . . . .
C22 C 0.1947(2) 0.80711(18) 0.76225(11) 0.0729(8) Uani 1 1 d . . . . .
H22A H 0.2608 0.8340 0.7626 0.109 Uiso 1 1 calc R U . . .
H22B H 0.1641 0.8199 0.8001 0.109 Uiso 1 1 calc R U . . .
H22C H 0.1526 0.8303 0.7286 0.109 Uiso 1 1 calc R U . . .
C23 C 0.10128(18) 0.6669(2) 0.74985(11) 0.0718(8) Uani 1 1 d . . . . .
H23A H 0.0640 0.6894 0.7140 0.108 Uiso 1 1 calc R U . . .
H23B H 0.0654 0.6809 0.7857 0.108 Uiso 1 1 calc R U . . .
H23C H 0.1080 0.6038 0.7464 0.108 Uiso 1 1 calc R U . . .
C24 C 0.2623(2) 0.6735(2) 0.81124(9) 0.0816(10) Uani 1 1 d . . . . .
H24A H 0.2649 0.6101 0.8093 0.122 Uiso 1 1 calc R U . . .
H24B H 0.2284 0.6912 0.8471 0.122 Uiso 1 1 calc R U . . .
H24C H 0.3303 0.6969 0.8134 0.122 Uiso 1 1 calc R U . . .
C25 C 0.36216(16) 0.09063(12) 0.61689(9) 0.0382(5) Uani 1 1 d . . . . .
C26 C 0.4022(2) 0.05528(14) 0.55891(10) 0.0579(7) Uani 1 1 d . . . . .
H26A H 0.3557 0.0698 0.5248 0.087 Uiso 1 1 calc R U . . .
H26B H 0.4091 -0.0079 0.5619 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4674 0.0813 0.5528 0.087 Uiso 1 1 calc R U . . .
C27 C 0.43593(19) 0.07095(14) 0.67019(10) 0.0554(7) Uani 1 1 d . . . . .
H27A H 0.5007 0.0971 0.6631 0.083 Uiso 1 1 calc R U . . .
H27B H 0.4437 0.0080 0.6746 0.083 Uiso 1 1 calc R U . . .
H27C H 0.4106 0.0951 0.7070 0.083 Uiso 1 1 calc R U . . .
C28 C 0.2642(2) 0.04392(14) 0.62802(12) 0.0640(7) Uani 1 1 d . . . . .
H28A H 0.2374 0.0660 0.6651 0.096 Uiso 1 1 calc R U . . .
H28B H 0.2766 -0.0185 0.6320 0.096 Uiso 1 1 calc R U . . .
H28C H 0.2159 0.0544 0.5941 0.096 Uiso 1 1 calc R U . . .
C29 C 0.13666(13) 0.36087(13) 0.60219(8) 0.0323(4) Uani 1 1 d . . . . .
C30 C 0.05751(15) 0.29555(16) 0.62026(11) 0.0548(6) Uani 1 1 d . . . . .
H30A H 0.0513 0.2491 0.5902 0.082 Uiso 1 1 calc R U . . .
H30B H -0.0068 0.3251 0.6225 0.082 Uiso 1 1 calc R U . . .
H30C H 0.0775 0.2707 0.6596 0.082 Uiso 1 1 calc R U . . .
C31 C 0.14051(15) 0.43482(15) 0.64861(9) 0.0472(6) Uani 1 1 d . . . . .
H31A H 0.1583 0.4112 0.6887 0.071 Uiso 1 1 calc R U . . .
H31B H 0.0750 0.4628 0.6487 0.071 Uiso 1 1 calc R U . . .
H31C H 0.1906 0.4775 0.6381 0.071 Uiso 1 1 calc R U . . .
C32 C 0.10386(15) 0.39740(15) 0.54016(9) 0.0435(5) Uani 1 1 d . . . . .
H32A H 0.1514 0.4418 0.5287 0.065 Uiso 1 1 calc R U . . .
H32B H 0.0374 0.4232 0.5416 0.065 Uiso 1 1 calc R U . . .
H32C H 0.1018 0.3505 0.5104 0.065 Uiso 1 1 calc R U . . .
O40 O 0.43573(8) 0.46076(7) 0.47279(4) 0.0198(2) Uani 1 1 d . . . . .
C41 C 0.38285(12) 0.38559(11) 0.45016(7) 0.0225(4) Uani 1 1 d . . . . .
H41A H 0.3511 0.3565 0.4838 0.027 Uiso 1 1 calc R U . . .
H41B H 0.4309 0.3445 0.4338 0.027 Uiso 1 1 calc R U . . .
C42 C 0.30391(12) 0.40745(11) 0.40174(7) 0.0228(4) Uani 1 1 d . . . . .
C43 C 0.29335(14) 0.35910(13) 0.34950(8) 0.0352(5) Uani 1 1 d . . . . .
H43A H 0.3374 0.3121 0.3435 0.042 Uiso 1 1 calc R U . . .
C44 C 0.21866(18) 0.37871(16) 0.30573(9) 0.0536(6) Uani 1 1 d . . . . .
H44A H 0.2122 0.3454 0.2698 0.064 Uiso 1 1 calc R U . . .
C45 C 0.15405(17) 0.44635(17) 0.31441(10) 0.0563(7) Uani 1 1 d . . . . .
H45A H 0.1029 0.4597 0.2846 0.068 Uiso 1 1 calc R U . . .
C46 C 0.16391(15) 0.49443(15) 0.36643(10) 0.0465(5) Uani 1 1 d . . . . .
H46A H 0.1194 0.5411 0.3725 0.056 Uiso 1 1 calc R U . . .
C47 C 0.23820(14) 0.47516(12) 0.40982(8) 0.0331(4) Uani 1 1 d . . . . .
H47A H 0.2444 0.5087 0.4456 0.040 Uiso 1 1 calc R U . . .
C51 C 0.37277(18) 0.32014(15) 0.76226(10) 0.0496(6) Uani 1 1 d . . . . .
H51A H 0.3477 0.3064 0.7226 0.060 Uiso 1 1 calc R U . . .
C52 C 0.31665(17) 0.36887(16) 0.79925(11) 0.0544(6) Uani 1 1 d . . . . .
H52A H 0.2532 0.3899 0.7848 0.065 Uiso 1 1 calc R U . . .
C53 C 0.35172(19) 0.38747(16) 0.85710(11) 0.0585(7) Uani 1 1 d . . . . .
H53A H 0.3126 0.4210 0.8827 0.070 Uiso 1 1 calc R U . . .
C54 C 0.44425(19) 0.35699(15) 0.87769(10) 0.0539(6) Uani 1 1 d . . . . .
H54A H 0.4685 0.3687 0.9178 0.065 Uiso 1 1 calc R U . . .
C55 C 0.50106(17) 0.30990(14) 0.84021(11) 0.0491(6) Uani 1 1 d . . . . .
H55A H 0.5653 0.2901 0.8540 0.059 Uiso 1 1 calc R U . . .
C56 C 0.46496(18) 0.29151(14) 0.78281(10) 0.0485(6) Uani 1 1 d . . . . .
H56A H 0.5043 0.2586 0.7570 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0657(4) 0.1499(5) 0.34979(16) 0.0851(18) Uani 0.734(9) 1 d G U P A 1
H61A H 0.0522 0.1816 0.3137 0.102 Uiso 0.734(9) 1 calc R U P A 1
C62 C 0.1118(3) 0.19052(18) 0.3998(3) 0.0824(17) Uani 0.734(9) 1 d G U P A 1
H62A H 0.1297 0.2500 0.3978 0.099 Uiso 0.734(9) 1 calc R U P A 1
C63 C 0.1316(3) 0.1441(3) 0.45261(19) 0.0709(14) Uani 0.734(9) 1 d G U P A 1
H63A H 0.1631 0.1718 0.4868 0.085 Uiso 0.734(9) 1 calc R U P A 1
C64 C 0.1054(3) 0.0571(3) 0.45550(16) 0.0746(13) Uani 0.734(9) 1 d G U P A 1
H64A H 0.1190 0.0253 0.4916 0.089 Uiso 0.734(9) 1 calc R U P A 1
C65 C 0.0594(3) 0.01644(19) 0.4055(3) 0.1001(17) Uani 0.734(9) 1 d G U P A 1
H65A H 0.0415 -0.0430 0.4075 0.120 Uiso 0.734(9) 1 calc R U P A 1
C66 C 0.0395(3) 0.0629(5) 0.3527(2) 0.1025(18) Uani 0.734(9) 1 d G U P A 1
H66A H 0.0081 0.0351 0.3185 0.123 Uiso 0.734(9) 1 calc R U P A 1
C61' C 0.0855(10) 0.1779(7) 0.3620(7) 0.072(4) Uiso 0.266(9) 1 d G U P A 2
H61B H 0.0869 0.2272 0.3364 0.086 Uiso 0.266(9) 1 calc R U P A 2
C62' C 0.1243(10) 0.1832(8) 0.4211(7) 0.082(4) Uiso 0.266(9) 1 d G U P A 2
H62B H 0.1522 0.2362 0.4360 0.098 Uiso 0.266(9) 1 calc R U P A 2
C63' C 0.1222(10) 0.1111(13) 0.4585(3) 0.070(4) Uiso 0.266(9) 1 d G U P A 2
H63B H 0.1487 0.1148 0.4989 0.084 Uiso 0.266(9) 1 calc R U P A 2
C64' C 0.0814(11) 0.0337(9) 0.4367(7) 0.076(4) Uiso 0.266(9) 1 d G U P A 2
H64B H 0.0799 -0.0156 0.4622 0.092 Uiso 0.266(9) 1 calc R U P A 2
C65' C 0.0426(10) 0.0283(6) 0.3775(8) 0.096(5) Uiso 0.266(9) 1 d G U P A 2
H65B H 0.0147 -0.0246 0.3627 0.115 Uiso 0.266(9) 1 calc R U P A 2
C66' C 0.0447(9) 0.1004(11) 0.3402(4) 0.072(4) Uiso 0.266(9) 1 d G U P A 2
H66B H 0.0182 0.0967 0.2998 0.086 Uiso 0.266(9) 1 calc R U 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
O1 Al1 O16 94.78(5) . .
O1 Al1 O40 101.41(5) . .
O16 Al1 O40 97.98(5) . .
O1 Al1 O40 94.22(5) . 3_666
O16 Al1 O40 170.83(5) . 3_666
O40 Al1 O40 78.47(5) . 3_666
O1 Al1 N7 83.26(5) . .
O16 Al1 N7 89.52(5) . .
O40 Al1 N7 170.74(6) . .
O40 Al1 N7 93.30(5) 3_666 .
O1 Al1 N10 165.06(5) . .
O16 Al1 N10 82.17(5) . .
O40 Al1 N10 93.51(5) . .
O40 Al1 N10 89.57(5) 3_666 .
N7 Al1 N10 82.09(5) . .
O1 Al1 Al1 100.03(4) . 3_666
O16 Al1 Al1 137.14(4) . 3_666
O40 Al1 Al1 39.76(3) . 3_666
O40 Al1 Al1 38.70(3) 3_666 3_666
N7 Al1 Al1 131.87(5) . 3_666
N10 Al1 Al1 91.96(4) . 3_666
C1 O1 Al1 111.46(10) . .
O1 C1 C6 117.33(14) . .
O1 C1 C2 124.12(14) . .
C6 C1 C2 118.55(14) . .
C3 C2 C1 116.75(16) . .
C3 C2 C17 122.52(16) . .
C1 C2 C17 120.73(15) . .
C2 C3 C4 124.65(17) . .
C5 C4 C3 117.30(16) . .
C5 C4 C21 122.44(17) . .
C3 C4 C21 120.23(17) . .
C6 C5 C4 119.53(16) . .
C5 C6 C1 122.88(16) . .
C5 C6 N7 124.26(15) . .
C1 C6 N7 112.85(13) . .
C6 N7 C8 119.32(13) . .
C6 N7 Al1 101.98(9) . .
C8 N7 Al1 109.54(10) . .
N7 C8 C9 106.40(13) . .
N10 C9 C8 108.08(13) . .
C11 N10 C9 110.78(12) . .
C11 N10 Al1 105.64(9) . .
C9 N10 Al1 107.80(10) . .
C12 C11 C16 122.42(16) . .
C12 C11 N10 124.11(15) . .
C16 C11 N10 113.46(14) . .
C11 C12 C13 120.23(17) . .
C12 C13 C14 116.86(16) . .
C12 C13 C25 119.75(17) . .
C14 C13 C25 123.37(17) . .
C13 C14 C15 124.62(17) . .
C14 C15 C16 116.91(16) . .
C14 C15 C29 122.38(16) . .
C16 C15 C29 120.71(15) . .
O16 C16 C11 117.49(15) . .
O16 C16 C15 123.97(15) . .
C11 C16 C15 118.54(15) . .
C16 O16 Al1 117.81(10) . .
C18 C17 C20 108.04(16) . .
C18 C17 C19 109.11(16) . .
C20 C17 C19 107.66(17) . .
C18 C17 C2 110.63(15) . .
C20 C17 C2 112.36(15) . .
C19 C17 C2 108.95(15) . .
C24 C21 C23 109.1(2) . .
C24 C21 C22 108.0(2) . .
C23 C21 C22 109.6(2) . .
C24 C21 C4 111.72(17) . .
C23 C21 C4 108.22(17) . .
C22 C21 C4 110.21(19) . .
C26 C25 C27 109.91(19) . .
C26 C25 C28 108.47(18) . .
C27 C25 C28 107.70(18) . .
C26 C25 C13 108.87(16) . .
C27 C25 C13 109.54(16) . .
C28 C25 C13 112.32(18) . .
C32 C29 C15 110.25(15) . .
C32 C29 C30 108.09(16) . .
C15 C29 C30 111.79(16) . .
C32 C29 C31 109.26(17) . .
C15 C29 C31 109.51(15) . .
C30 C29 C31 107.88(17) . .
C41 O40 Al1 126.45(9) . .
C41 O40 Al1 124.61(9) . 3_666
Al1 O40 Al1 101.54(5) . 3_666
O40 C41 C42 112.57(13) . .
C43 C42 C47 118.75(16) . .
C43 C42 C41 121.01(16) . .
C47 C42 C41 120.20(15) . .
C42 C43 C44 120.46(19) . .
C45 C44 C43 120.1(2) . .
C46 C45 C44 119.73(19) . .
C45 C46 C47 120.2(2) . .
C46 C47 C42 120.75(18) . .
C56 C51 C52 119.6(2) . .
C51 C52 C53 120.4(2) . .
C52 C53 C54 119.5(2) . .
C55 C54 C53 120.0(2) . .
C56 C55 C54 119.9(2) . .
C51 C56 C55 120.6(2) . .
C62 C61 C66 120.0 . .
C61 C62 C63 120.0 . .
C64 C63 C62 120.0 . .
C63 C64 C65 120.0 . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
C62' C61' C66' 120.0 . .
C63' C62' C61' 120.0 . .
C62' C63' C64' 120.0 . .
C65' C64' C63' 120.0 . .
C64' C65' C66' 120.0 . .
C65' C66' C61' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8332(12) .
Al1 O16 1.8415(12) .
Al1 O40 1.8607(11) .
Al1 O40 1.9034(12) 3_666
Al1 N7 2.0641(14) .
Al1 N10 2.1154(14) .
Al1 Al1 2.9158(9) 3_666
O1 C1 1.3489(18) .
C1 C6 1.402(2) .
C1 C2 1.409(2) .
C2 C3 1.393(2) .
C2 C17 1.537(2) .
C3 C4 1.400(3) .
C4 C5 1.386(2) .
C4 C21 1.540(2) .
C5 C6 1.380(2) .
C6 N7 1.460(2) .
N7 C8 1.476(2) .
C8 C9 1.517(2) .
C9 N10 1.496(2) .
N10 C11 1.455(2) .
C11 C12 1.381(2) .
C11 C16 1.402(2) .
C12 C13 1.389(2) .
C13 C14 1.396(3) .
C13 C25 1.538(3) .
C14 C15 1.399(2) .
C15 C16 1.410(2) .
C15 C29 1.535(2) .
C16 O16 1.3348(19) .
C17 C18 1.528(3) .
C17 C20 1.530(3) .
C17 C19 1.533(3) .
C21 C24 1.527(3) .
C21 C23 1.531(3) .
C21 C22 1.537(3) .
C25 C26 1.528(3) .
C25 C27 1.531(3) .
C25 C28 1.533(3) .
C29 C32 1.532(3) .
C29 C30 1.535(3) .
C29 C31 1.538(3) .
O40 C41 1.4352(18) .
O40 Al1 1.9034(11) 3_666
C41 C42 1.505(2) .
C42 C43 1.382(2) .
C42 C47 1.386(2) .
C43 C44 1.390(3) .
C44 C45 1.378(3) .
C45 C46 1.375(3) .
C46 C47 1.380(3) .
C51 C56 1.368(3) .
C51 C52 1.372(3) .
C52 C53 1.376(3) .
C53 C54 1.381(3) .
C54 C55 1.371(3) .
C55 C56 1.370(3) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C61' C62' 1.3900 .
C61' C66' 1.3900 .
C62' C63' 1.3900 .
C63' C64' 1.3900 .
C64' C65' 1.3900 .
C65' C66' 1.3900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10 O1 0.9000(1) 2.618(5) 3.3358(16) 137.3(6) 3_666
