#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:39:29 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127395.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_7127395
loop_
_publ_author_name
'Hador, Rami'
'Lipstman, Sophia'
'Rescigno, Raffaella'
'Venditto, Vincenzo'
'Kol, Moshe'
_publ_section_title
;
 Aluminium complexes of salanol ligands: coordination chemistry and
 stereoselective lactide polymerization.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13528
_journal_page_last               13531
_journal_paper_doi               10.1039/d0cc05957a
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C42 H43 Al N2 O3, 2(C7 H8)'
_chemical_formula_sum            'C56 H59 Al N2 O3'
_chemical_formula_weight         835.03
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-18 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.728(2)
_cell_angle_beta                 97.616(2)
_cell_angle_gamma                109.850(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2589(4)
_cell_length_b                   10.8028(4)
_cell_length_c                   11.3273(4)
_cell_measurement_reflns_used    17517
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.606
_cell_measurement_theta_min      1.872
_cell_volume                     1133.80(8)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ApexDUo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17517
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.606
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0541
_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)+(0.0683P)²+0.6574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                7164
_reflns_number_total             8340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05957a2.cif
_cod_data_source_block           mk451
_cod_depositor_comments
'Adding full bibliography for 7127394--7127395.cif.'
_cod_original_cell_volume        1133.80(7)
_cod_database_code               7127395
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.50799(12) 0.45731(12) 0.45569(11) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.4955(3) 0.3744(3) 0.5812(3) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.5927(5) 0.3727(4) 0.6702(4) 0.0189(9) Uani 1 1 d . . . . .
C4 C 0.5638(5) 0.3586(4) 0.7859(4) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.6683(5) 0.3493(5) 0.8725(4) 0.0243(10) Uani 1 1 d . . . . .
H5 H 0.648326 0.336763 0.949948 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7989(5) 0.3577(5) 0.8496(4) 0.0290(11) Uani 1 1 d . . . . .
H6 H 0.866889 0.349007 0.909840 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8309(5) 0.3790(5) 0.7377(4) 0.0263(10) Uani 1 1 d . . . . .
H7 H 0.922197 0.388592 0.722404 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7290(5) 0.3863(5) 0.6484(4) 0.0223(9) Uani 1 1 d . . . . .
C9 C 0.4306(4) 0.3637(5) 0.8219(4) 0.0209(9) Uani 1 1 d . . . . .
C10 C 0.3692(5) 0.4512(5) 0.7848(4) 0.0235(10) Uani 1 1 d . . . . .
H10 H 0.404315 0.499316 0.726317 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2563(5) 0.4683(5) 0.8330(4) 0.0301(11) Uani 1 1 d . . . . .
H11 H 0.217258 0.530308 0.809355 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2010(5) 0.3955(6) 0.9152(4) 0.0331(12) Uani 1 1 d . . . . .
H12 H 0.124338 0.407665 0.947952 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2574(5) 0.3056(5) 0.9492(4) 0.0299(11) Uani 1 1 d . . . . .
H13 H 0.218312 0.254234 1.004325 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3707(5) 0.2896(5) 0.9038(4) 0.0254(10) Uani 1 1 d . . . . .
H14 H 0.408802 0.227270 0.928368 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7612(5) 0.4129(5) 0.5286(4) 0.0218(9) Uani 1 1 d . . . . .
H15A H 0.709883 0.328825 0.462471 0.026 Uiso 1 1 calc R U . . .
H15B H 0.864025 0.436877 0.532363 0.026 Uiso 1 1 calc R U . . .
N16 N 0.7196(4) 0.5263(4) 0.4970(3) 0.0182(7) Uani 1 1 d . . . . .
C17 C 0.7880(4) 0.6543(5) 0.5974(4) 0.0213(9) Uani 1 1 d . . . . .
H17A H 0.791128 0.633450 0.678988 0.026 Uiso 1 1 calc R U . . .
H17B H 0.734427 0.714770 0.592414 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9368(5) 0.7214(7) 0.5782(5) 0.0438(15) Uani 1 1 d . . . . .
H18A H 1.006711 0.707563 0.638125 0.053 Uiso 1 1 calc R U . . .
H18B H 0.961116 0.820251 0.588571 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9371(5) 0.6541(5) 0.4468(4) 0.0275(11) Uani 1 1 d . . . . .
H19A H 0.973740 0.723185 0.400529 0.033 Uiso 1 1 calc R U . . .
H19B H 0.996381 0.598364 0.447066 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7817(4) 0.5650(5) 0.3902(4) 0.0205(9) Uani 1 1 d . . . . .
H20 H 0.774467 0.482036 0.328878 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7058(4) 0.6440(5) 0.3299(4) 0.0190(9) Uani 1 1 d . . . . .
H21 H 0.748692 0.741815 0.375992 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7183(5) 0.6331(5) 0.1941(4) 0.0234(10) Uani 1 1 d . . . . .
H22A H 0.792151 0.716044 0.185199 0.028 Uiso 1 1 calc R U . . .
H22B H 0.741691 0.553397 0.161528 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5719(5) 0.6169(5) 0.1277(4) 0.0212(9) Uani 1 1 d . . . . .
H23A H 0.560993 0.705523 0.136106 0.025 Uiso 1 1 calc R U . . .
H23B H 0.552240 0.571033 0.039432 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4777(5) 0.5284(5) 0.1967(4) 0.0190(9) Uani 1 1 d . . . . .
H24A H 0.381194 0.530225 0.181307 0.023 Uiso 1 1 calc R U . . .
H24B H 0.470788 0.433216 0.171117 0.023 Uiso 1 1 calc R U . . .
N25 N 0.5495(4) 0.5897(4) 0.3305(3) 0.0172(7) Uani 1 1 d . . . . .
C26 C 0.5017(4) 0.6997(4) 0.3813(4) 0.0187(9) Uani 1 1 d . . . . .
H26A H 0.469554 0.736656 0.314229 0.022 Uiso 1 1 calc R U . . .
H26B H 0.581256 0.774435 0.441219 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3781(4) 0.6414(4) 0.4453(4) 0.0167(8) Uani 1 1 d . . . . .
C28 C 0.3590(4) 0.7575(4) 0.5346(4) 0.0182(9) Uani 1 1 d . . . . .
C29 C 0.3898(5) 0.8872(5) 0.5159(5) 0.0305(11) Uani 1 1 d . . . . .
H29 H 0.424444 0.906787 0.445058 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3710(6) 0.9879(6) 0.5983(5) 0.0390(13) Uani 1 1 d . . . . .
H30 H 0.392676 1.076072 0.584449 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3193(6) 0.9588(6) 0.7031(5) 0.0367(12) Uani 1 1 d . . . . .
H31 H 0.306009 1.027275 0.760608 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2886(5) 0.8316(5) 0.7216(4) 0.0264(10) Uani 1 1 d . . . . .
H32 H 0.254217 0.812173 0.792630 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3067(5) 0.7298(5) 0.6379(4) 0.0234(10) Uani 1 1 d . . . . .
H33 H 0.283402 0.641354 0.651439 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2341(4) 0.5576(4) 0.3544(4) 0.0160(8) Uani 1 1 d . . . . .
C35 C 0.1808(4) 0.6123(5) 0.2667(4) 0.0194(9) Uani 1 1 d . . . . .
H35 H 0.233067 0.702180 0.262684 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0513(4) 0.5368(5) 0.1843(4) 0.0234(10) Uani 1 1 d . . . . .
H36 H 0.016721 0.574218 0.123365 0.028 Uiso 1 1 calc R U . . .
C37 C -0.0258(5) 0.4075(5) 0.1924(4) 0.0278(11) Uani 1 1 d . . . . .
H37 H -0.114033 0.355562 0.136884 0.033 Uiso 1 1 calc R U . . .
C38 C 0.0253(5) 0.3528(5) 0.2816(5) 0.0295(11) Uani 1 1 d . . . . .
H38 H -0.028672 0.264326 0.288069 0.035 Uiso 1 1 calc R U . . .
C39 C 0.1548(5) 0.4278(5) 0.3605(4) 0.0220(9) Uani 1 1 d . . . . .
H39 H 0.190012 0.389432 0.420292 0.026 Uiso 1 1 calc R U . . .
O40 O 0.4169(3) 0.5592(3) 0.5134(3) 0.0182(6) Uani 1 1 d . . . . .
O41 O 0.4486(3) 0.3203(3) 0.3283(3) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.3730(5) 0.1834(5) 0.3140(4) 0.0248(10) Uani 1 1 d . . . . .
H42A H 0.270383 0.165588 0.294339 0.030 Uiso 1 1 calc R U . . .
H42B H 0.393685 0.159547 0.392825 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4073(5) 0.0933(5) 0.2143(4) 0.0205(9) Uani 1 1 d . . . . .
C44 C 0.5144(5) 0.1467(5) 0.1547(4) 0.0251(10) Uani 1 1 d . . . . .
H44 H 0.566543 0.241877 0.175435 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5466(6) 0.0612(5) 0.0637(4) 0.0302(11) Uani 1 1 d . . . . .
H45 H 0.618595 0.098810 0.021450 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4740(5) -0.0769(5) 0.0357(4) 0.0293(11) Uani 1 1 d . . . . .
H46 H 0.497137 -0.135082 -0.024538 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3669(5) -0.1309(5) 0.0957(4) 0.0309(11) Uani 1 1 d . . . . .
H47 H 0.315936 -0.226279 0.076228 0.037 Uiso 1 1 calc R U . . .
C48 C 0.3344(5) -0.0456(5) 0.1839(4) 0.0243(10) Uani 1 1 d . . . . .
H48 H 0.260502 -0.083241 0.224378 0.029 Uiso 1 1 calc R U . . .
C49 C 0.9560(6) 1.0779(5) 0.4948(5) 0.0411(14) Uani 1 1 d . . . . .
C50 C 1.0204(7) 1.0353(6) 0.4078(6) 0.0484(15) Uani 1 1 d . . . . .
H50 H 1.113744 1.037821 0.432160 0.058 Uiso 1 1 calc R U . . .
C51 C 0.9563(7) 0.9891(7) 0.2874(7) 0.0519(16) Uani 1 1 d . . . . .
H51 H 1.004418 0.960321 0.228303 0.062 Uiso 1 1 calc R U . . .
C52 C 0.8195(6) 0.9841(6) 0.2507(6) 0.0402(13) Uani 1 1 d . . . . .
H52 H 0.775436 0.953300 0.165874 0.048 Uiso 1 1 calc R U . . .
C53 C 0.7458(6) 1.0231(5) 0.3350(5) 0.0373(13) Uani 1 1 d . . . . .
H53 H 0.651638 1.017450 0.308948 0.045 Uiso 1 1 calc R U . . .
C54 C 0.8125(7) 1.0704(6) 0.4581(6) 0.0468(15) Uani 1 1 d . . . . .
H54 H 0.764393 1.097758 0.517856 0.056 Uiso 1 1 calc R U . . .
C55 C 1.0287(9) 1.1321(8) 0.6287(6) 0.064(2) Uani 1 1 d . . . . .
H55A H 1.126347 1.194273 0.636282 0.096 Uiso 1 1 calc R U . . .
H55B H 1.029702 1.056365 0.664392 0.096 Uiso 1 1 calc R U . . .
H55C H 0.977405 1.180825 0.672454 0.096 Uiso 1 1 calc R U . . .
C56 C 0.6999(6) 0.9692(6) 0.7838(5) 0.0419(14) Uani 1 1 d . . . . .
H56A H 0.709135 0.955088 0.697736 0.063 Uiso 1 1 calc R U . . .
H56B H 0.728970 1.066631 0.820473 0.063 Uiso 1 1 calc R U . . .
H56C H 0.600988 0.922149 0.787645 0.063 Uiso 1 1 calc R U . . .
C57 C 0.7919(5) 0.9143(6) 0.8526(5) 0.0337(12) Uani 1 1 d . . . . .
C58 C 0.7386(6) 0.7859(5) 0.8738(5) 0.0330(12) Uani 1 1 d . . . . .
H58 H 0.639564 0.734400 0.849200 0.040 Uiso 1 1 calc R U . . .
C59 C 0.8258(6) 0.7315(6) 0.9297(5) 0.0409(14) Uani 1 1 d . . . . .
H59 H 0.786318 0.642972 0.942377 0.049 Uiso 1 1 calc R U . . .
C60 C 0.9686(7) 0.8032(7) 0.9671(6) 0.0556(18) Uani 1 1 d . . . . .
H60 H 1.028548 0.764838 1.004880 0.067 Uiso 1 1 calc R U . . .
C61 C 1.0246(7) 0.9327(8) 0.9490(8) 0.068(2) Uani 1 1 d . . . . .
H61 H 1.123633 0.983692 0.974318 0.081 Uiso 1 1 calc R U . . .
C62 C 0.9366(7) 0.9874(7) 0.8944(6) 0.0528(17) Uani 1 1 d . . . . .
H62 H 0.975905 1.077427 0.885114 0.063 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
O41 Al1 O40 128.37(15) . . ?
O41 Al1 O2 102.03(15) . . ?
O40 Al1 O2 93.02(14) . . ?
O41 Al1 N16 108.06(15) . . ?
O40 Al1 N16 120.65(15) . . ?
O2 Al1 N16 91.73(14) . . ?
O41 Al1 N25 87.88(14) . . ?
O40 Al1 N25 83.30(14) . . ?
O2 Al1 N25 169.51(15) . . ?
N16 Al1 N25 81.81(14) . . ?
C3 O2 Al1 132.5(3) . . ?
O2 C3 C4 121.6(4) . . ?
O2 C3 C8 119.3(4) . . ?
C4 C3 C8 119.1(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C9 119.2(4) . . ?
C3 C4 C9 122.2(4) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C3 120.6(4) . . ?
C7 C8 C15 121.2(4) . . ?
C3 C8 C15 118.2(4) . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C4 121.3(4) . . ?
C14 C9 C4 120.6(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 121.2(5) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C8 C15 N16 112.6(3) . . ?
C8 C15 H15A 109.1 . . ?
N16 C15 H15A 109.1 . . ?
C8 C15 H15B 109.1 . . ?
N16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 N16 C20 103.1(3) . . ?
C17 N16 C15 111.4(3) . . ?
C20 N16 C15 108.8(3) . . ?
C17 N16 Al1 114.5(3) . . ?
C20 N16 Al1 111.5(2) . . ?
C15 N16 Al1 107.4(3) . . ?
N16 C17 C18 106.1(4) . . ?
N16 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
N16 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 106.3(4) . . ?
C17 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
C20 C19 C18 104.5(4) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
N16 C20 C21 110.2(3) . . ?
N16 C20 C19 104.6(3) . . ?
C21 C20 C19 111.0(4) . . ?
N16 C20 H20 110.3 . . ?
C21 C20 H20 110.3 . . ?
C19 C20 H20 110.3 . . ?
N25 C21 C20 111.1(3) . . ?
N25 C21 C22 107.0(3) . . ?
C20 C21 C22 111.4(3) . . ?
N25 C21 H21 109.1 . . ?
C20 C21 H21 109.1 . . ?
C22 C21 H21 109.1 . . ?
C23 C22 C21 104.0(3) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C24 C23 C22 100.9(3) . . ?
C24 C23 H23A 111.6 . . ?
C22 C23 H23A 111.6 . . ?
C24 C23 H23B 111.6 . . ?
C22 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
N25 C24 C23 104.8(3) . . ?
N25 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
N25 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C26 N25 C24 109.5(3) . . ?
C26 N25 C21 111.6(3) . . ?
C24 N25 C21 104.4(3) . . ?
C26 N25 Al1 103.9(2) . . ?
C24 N25 Al1 117.5(3) . . ?
C21 N25 Al1 110.1(2) . . ?
N25 C26 C27 109.0(3) . . ?
N25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O40 C27 C28 108.6(3) . . ?
O40 C27 C26 106.6(3) . . ?
C28 C27 C26 110.3(3) . . ?
O40 C27 C34 109.8(3) . . ?
C28 C27 C34 107.9(3) . . ?
C26 C27 C34 113.6(3) . . ?
C29 C28 C33 118.8(4) . . ?
C29 C28 C27 123.2(4) . . ?
C33 C28 C27 118.0(4) . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 120.1(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 C35 118.6(4) . . ?
C39 C34 C27 120.7(4) . . ?
C35 C34 C27 120.7(4) . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C34 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C27 O40 Al1 120.9(2) . . ?
C42 O41 Al1 131.7(3) . . ?
O41 C42 C43 113.2(4) . . ?
O41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
O41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C48 C43 C44 118.7(4) . . ?
C48 C43 C42 120.1(4) . . ?
C44 C43 C42 121.1(4) . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.8(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C43 C48 C47 121.3(4) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C54 118.9(6) . . ?
C50 C49 C55 122.1(6) . . ?
C54 C49 C55 119.0(6) . . ?
C51 C50 C49 122.1(6) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 119.5(7) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 121.5(6) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 118.5(5) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C49 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C49 C54 H54 120.3 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 116.9(5) . . ?
C58 C57 C56 121.7(5) . . ?
C62 C57 C56 121.3(5) . . ?
C59 C58 C57 121.5(5) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.0(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 120.0(6) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 121.7(6) . . ?
C61 C62 H62 119.2 . . ?
C57 C62 H62 119.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O41 1.733(3) . ?
Al1 O40 1.762(3) . ?
Al1 O2 1.812(3) . ?
Al1 N16 1.997(4) . ?
Al1 N25 2.177(4) . ?
O2 C3 1.328(5) . ?
C3 C4 1.405(6) . ?
C3 C8 1.416(6) . ?
C4 C5 1.398(6) . ?
C4 C9 1.493(6) . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C15 1.495(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.405(6) . ?
C10 C11 1.396(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N16 1.513(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N16 C17 1.498(6) . ?
N16 C20 1.502(5) . ?
C17 C18 1.517(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.531(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(6) . ?
C20 H20 1.0000 . ?
C21 N25 1.510(5) . ?
C21 C22 1.547(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.509(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N25 C26 1.484(5) . ?
C26 C27 1.550(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O40 1.398(5) . ?
C27 C28 1.544(6) . ?
C27 C34 1.551(5) . ?
C28 C29 1.391(7) . ?
C28 C33 1.391(6) . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.382(6) . ?
C34 C35 1.389(6) . ?
C35 C36 1.398(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O41 C42 1.383(5) . ?
C42 C43 1.508(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.380(6) . ?
C43 C44 1.381(6) . ?
C44 C45 1.402(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.353(9) . ?
C49 C54 1.446(9) . ?
C49 C55 1.507(8) . ?
C50 C51 1.352(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.486(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.388(8) . ?
C57 C62 1.389(8) . ?
C58 C59 1.376(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(9) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
