#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:37:26 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569365.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_1569365
loop_
_publ_author_name
'Wang, Xing'
'Zhang, Yanping'
'Hong, Miao'
_publ_section_title
;
 Insights into the interaction between bis(aryloxide)alkylaluminum and
 N-heterocyclic carbene: from an abnormal Lewis adduct to a frustrated
 Lewis pair for efficient polymerizations of biomass-derived acrylic
 monomers
;
_journal_issue                   28
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3286
_journal_page_last               3293
_journal_paper_doi               10.1039/D3PY00546A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C41 H67 Al N2 O2'
_chemical_formula_weight         646.94
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.455(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3447(8)
_cell_length_b                   17.0418(11)
_cell_length_c                   18.5572(12)
_cell_measurement_reflns_used    8482
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.595
_cell_measurement_theta_min      4.752
_cell_volume                     4025.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.533
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+1.8221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5194
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00546a2.cif
_cod_data_source_block           mo_d8v21072_0m
_cod_depositor_comments
'Adding full bibliography for 1569363--1569366.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569365
_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   0.987
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2013-4
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 0.68427(5) 0.77546(4) 0.29817(4) 0.02797(17) Uani 1 1 d . . . . .
O1 O 0.56362(10) 0.73400(8) 0.29676(8) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.79154(11) 0.72375(8) 0.35628(8) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.72224(15) 0.96049(11) 0.31234(11) 0.0396(5) Uani 1 1 d . . . . .
N2 N 0.60218(14) 0.92364(11) 0.36041(11) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.68079(17) 0.89454(13) 0.33521(12) 0.0322(5) Uani 1 1 d . . . . .
C2 C 0.6654(2) 1.02594(15) 0.31967(17) 0.0543(7) Uani 1 1 d . . . . .
H2 H 0.6769 1.0780 0.3057 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5917(2) 1.00315(14) 0.34981(16) 0.0500(7) Uani 1 1 d . . . . .
H3 H 0.5412 1.0358 0.3618 0.060 Uiso 1 1 calc R U . . .
C4 C 0.54581(18) 0.88087(13) 0.40601(13) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.5574 0.8233 0.4016 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5916(2) 0.90459(16) 0.48875(14) 0.0503(7) Uani 1 1 d . . . . .
H5A H 0.6673 0.8941 0.5055 0.075 Uiso 1 1 calc R U . . .
H5B H 0.5575 0.8743 0.5197 0.075 Uiso 1 1 calc R U . . .
H5C H 0.5794 0.9607 0.4942 0.075 Uiso 1 1 calc R U . . .
C6 C 0.42846(18) 0.89689(15) 0.37800(15) 0.0452(6) Uani 1 1 d . . . . .
H6A H 0.4153 0.9521 0.3868 0.068 Uiso 1 1 calc R U . . .
H6B H 0.3924 0.8634 0.4053 0.068 Uiso 1 1 calc R U . . .
H6C H 0.4019 0.8855 0.3238 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8202(2) 0.97011(16) 0.28932(17) 0.0513(7) Uani 1 1 d . . . . .
C8 C 0.8918(2) 0.90010(16) 0.31518(18) 0.0584(8) Uani 1 1 d . . . . .
H8A H 0.9096 0.8949 0.3702 0.088 Uiso 1 1 calc R U . . .
H8B H 0.9563 0.9076 0.3010 0.088 Uiso 1 1 calc R U . . .
H8C H 0.8560 0.8524 0.2911 0.088 Uiso 1 1 calc R U . . .
C9 C 0.7898(3) 0.9819(2) 0.20453(19) 0.0841(11) Uani 1 1 d . . . . .
H9A H 0.7491 0.9366 0.1791 0.126 Uiso 1 1 calc R U . . .
H9B H 0.8534 0.9873 0.1889 0.126 Uiso 1 1 calc R U . . .
H9C H 0.7471 1.0296 0.1908 0.126 Uiso 1 1 calc R U . . .
C10 C 0.8779(3) 1.04275(19) 0.3292(2) 0.0883(12) Uani 1 1 d . . . . .
H10A H 0.8376 1.0898 0.3081 0.132 Uiso 1 1 calc R U . . .
H10B H 0.9476 1.0456 0.3218 0.132 Uiso 1 1 calc R U . . .
H10C H 0.8857 1.0395 0.3833 0.132 Uiso 1 1 calc R U . . .
C11 C 0.46225(16) 0.72509(12) 0.29694(11) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.37721(16) 0.75170(12) 0.23520(12) 0.0293(5) Uani 1 1 d . . . . .
C13 C 0.27697(17) 0.75210(14) 0.24361(13) 0.0351(5) Uani 1 1 d . . . . .
H13 H 0.2205 0.7713 0.2030 0.042 Uiso 1 1 calc R U . . .
C14 C 0.25545(17) 0.72609(14) 0.30768(13) 0.0374(6) Uani 1 1 d . . . . .
C15 C 0.33738(17) 0.69218(14) 0.36270(13) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.3229 0.6703 0.4056 0.042 Uiso 1 1 calc R U . . .
C16 C 0.43983(16) 0.68814(12) 0.35921(11) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.52127(17) 0.63960(13) 0.41921(12) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.4725(2) 0.60092(15) 0.47510(14) 0.0455(6) Uani 1 1 d . . . . .
H18A H 0.4443 0.6415 0.5010 0.068 Uiso 1 1 calc R U . . .
H18B H 0.5264 0.5707 0.5123 0.068 Uiso 1 1 calc R U . . .
H18C H 0.4157 0.5657 0.4478 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5619(2) 0.57383(14) 0.37898(14) 0.0425(6) Uani 1 1 d . . . . .
H19A H 0.5030 0.5408 0.3509 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6129 0.5418 0.4164 0.064 Uiso 1 1 calc R U . . .
H19C H 0.5958 0.5968 0.3438 0.064 Uiso 1 1 calc R U . . .
C20 C 0.61356(18) 0.68850(14) 0.46677(13) 0.0385(6) Uani 1 1 d . . . . .
H20A H 0.6501 0.7126 0.4338 0.058 Uiso 1 1 calc R U . . .
H20B H 0.6624 0.6546 0.5037 0.058 Uiso 1 1 calc R U . . .
H20C H 0.5874 0.7296 0.4934 0.058 Uiso 1 1 calc R U . . .
C21 C 0.14728(19) 0.73360(19) 0.31725(16) 0.0589(8) Uani 1 1 d . . . . .
H21A H 0.1423 0.7833 0.3425 0.088 Uiso 1 1 calc R U . . .
H21B H 0.1352 0.6899 0.3479 0.088 Uiso 1 1 calc R U . . .
H21C H 0.0942 0.7325 0.2676 0.088 Uiso 1 1 calc R U . . .
C22 C 0.39111(17) 0.78104(13) 0.16074(12) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.44879(18) 0.71901(13) 0.12816(12) 0.0365(6) Uani 1 1 d . . . . .
H23A H 0.5128 0.7027 0.1672 0.055 Uiso 1 1 calc R U . . .
H23B H 0.4675 0.7413 0.0852 0.055 Uiso 1 1 calc R U . . .
H23C H 0.4030 0.6734 0.1113 0.055 Uiso 1 1 calc R U . . .
C24 C 0.44662(19) 0.86078(13) 0.17322(13) 0.0376(6) Uani 1 1 d . . . . .
H24A H 0.4014 0.8998 0.1867 0.056 Uiso 1 1 calc R U . . .
H24B H 0.4612 0.8771 0.1267 0.056 Uiso 1 1 calc R U . . .
H24C H 0.5128 0.8565 0.2142 0.056 Uiso 1 1 calc R U . . .
C25 C 0.28561(19) 0.79362(16) 0.09919(13) 0.0465(7) Uani 1 1 d . . . . .
H25A H 0.2447 0.7449 0.0918 0.070 Uiso 1 1 calc R U . . .
H25B H 0.2986 0.8084 0.0517 0.070 Uiso 1 1 calc R U . . .
H25C H 0.2463 0.8355 0.1148 0.070 Uiso 1 1 calc R U . . .
C26 C 0.82749(16) 0.65820(13) 0.39806(12) 0.0285(5) Uani 1 1 d . . . . .
C27 C 0.82366(16) 0.58323(13) 0.36439(12) 0.0296(5) Uani 1 1 d . . . . .
C28 C 0.84024(17) 0.51800(13) 0.41156(13) 0.0348(5) Uani 1 1 d . . . . .
H28 H 0.8337 0.4674 0.3892 0.042 Uiso 1 1 calc R U . . .
C29 C 0.86579(17) 0.52304(13) 0.48952(13) 0.0348(5) Uani 1 1 d . . . . .
C30 C 0.88775(17) 0.59698(14) 0.52054(13) 0.0347(5) Uani 1 1 d . . . . .
H30 H 0.9134 0.6015 0.5740 0.042 Uiso 1 1 calc R U . . .
C31 C 0.87431(16) 0.66507(13) 0.47762(12) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.92014(18) 0.74325(14) 0.51525(13) 0.0365(6) Uani 1 1 d . . . . .
C33 C 0.9797(2) 0.73254(15) 0.59975(13) 0.0490(7) Uani 1 1 d . . . . .
H33A H 0.9302 0.7168 0.6268 0.073 Uiso 1 1 calc R U . . .
H33B H 1.0132 0.7822 0.6205 0.073 Uiso 1 1 calc R U . . .
H33C H 1.0335 0.6919 0.6056 0.073 Uiso 1 1 calc R U . . .
C34 C 1.00043(18) 0.77182(15) 0.47649(14) 0.0460(6) Uani 1 1 d . . . . .
H34A H 1.0584 0.7341 0.4858 0.069 Uiso 1 1 calc R U . . .
H34B H 1.0279 0.8232 0.4969 0.069 Uiso 1 1 calc R U . . .
H34C H 0.9662 0.7764 0.4220 0.069 Uiso 1 1 calc R U . . .
C35 C 0.83710(19) 0.80643(14) 0.51113(14) 0.0454(6) Uani 1 1 d . . . . .
H35A H 0.7990 0.8173 0.4581 0.068 Uiso 1 1 calc R U . . .
H35B H 0.8715 0.8545 0.5354 0.068 Uiso 1 1 calc R U . . .
H35C H 0.7877 0.7879 0.5373 0.068 Uiso 1 1 calc R U . . .
C36 C 0.8762(2) 0.45080(14) 0.53779(14) 0.0457(6) Uani 1 1 d . . . . .
H36A H 0.8085 0.4392 0.5460 0.068 Uiso 1 1 calc R U . . .
H36B H 0.9293 0.4598 0.5866 0.068 Uiso 1 1 calc R U . . .
H36C H 0.8975 0.4063 0.5123 0.068 Uiso 1 1 calc R U . . .
C37 C 0.80910(17) 0.57104(14) 0.27949(12) 0.0342(5) Uani 1 1 d . . . . .
C38 C 0.88051(19) 0.62779(15) 0.25361(14) 0.0450(6) Uani 1 1 d . . . . .
H38A H 0.8649 0.6818 0.2649 0.068 Uiso 1 1 calc R U . . .
H38B H 0.8682 0.6221 0.1991 0.068 Uiso 1 1 calc R U . . .
H38C H 0.9541 0.6158 0.2803 0.068 Uiso 1 1 calc R U . . .
C39 C 0.69392(18) 0.57943(15) 0.23202(13) 0.0406(6) Uani 1 1 d . . . . .
H39A H 0.6527 0.5366 0.2442 0.061 Uiso 1 1 calc R U . . .
H39B H 0.6888 0.5772 0.1783 0.061 Uiso 1 1 calc R U . . .
H39C H 0.6666 0.6299 0.2432 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8433(2) 0.48793(15) 0.26315(15) 0.0493(7) Uani 1 1 d . . . . .
H40A H 0.9154 0.4781 0.2949 0.074 Uiso 1 1 calc R U . . .
H40B H 0.8401 0.4841 0.2098 0.074 Uiso 1 1 calc R U . . .
H40C H 0.7961 0.4489 0.2744 0.074 Uiso 1 1 calc R U . . .
C41 C 0.69873(18) 0.78353(15) 0.19559(13) 0.0410(6) Uani 1 1 d . . . . .
H41A H 0.6778 0.7338 0.1688 0.061 Uiso 1 1 calc R U . . .
H41B H 0.7720 0.7950 0.1991 0.061 Uiso 1 1 calc R U . . .
H41C H 0.6535 0.8258 0.1679 0.061 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'
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
_geom_angle_publ_flag
O2 Al1 O1 112.62(7) . . ?
O2 Al1 C41 109.30(9) . . ?
O1 Al1 C41 111.65(9) . . ?
O2 Al1 C1 111.77(8) . . ?
O1 Al1 C1 106.14(8) . . ?
C41 Al1 C1 105.09(10) . . ?
C11 O1 Al1 162.59(14) . . ?
C26 O2 Al1 147.87(13) . . ?
C1 N1 C2 110.3(2) . . ?
C1 N1 C7 130.0(2) . . ?
C2 N1 C7 119.4(2) . . ?
C1 N2 C3 111.5(2) . . ?
C1 N2 C4 126.27(18) . . ?
C3 N2 C4 121.4(2) . . ?
N2 C1 N1 103.34(19) . . ?
N2 C1 Al1 123.10(16) . . ?
N1 C1 Al1 128.64(16) . . ?
C3 C2 N1 107.7(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C6 111.34(19) . . ?
N2 C4 C5 109.00(19) . . ?
C6 C4 C5 110.9(2) . . ?
N2 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 110.2(2) . . ?
N1 C7 C9 109.0(2) . . ?
C8 C7 C9 112.4(3) . . ?
N1 C7 C10 107.8(2) . . ?
C8 C7 C10 107.8(2) . . ?
C9 C7 C10 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 120.99(18) . . ?
O1 C11 C16 120.12(18) . . ?
C12 C11 C16 118.88(18) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C22 118.67(19) . . ?
C11 C12 C22 123.16(18) . . ?
C14 C13 C12 123.4(2) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 116.7(2) . . ?
C13 C14 C21 121.9(2) . . ?
C15 C14 C21 121.4(2) . . ?
C14 C15 C16 124.0(2) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C15 C16 C11 117.71(19) . . ?
C15 C16 C17 118.87(19) . . ?
C11 C16 C17 123.28(18) . . ?
C20 C17 C18 106.03(19) . . ?
C20 C17 C19 109.76(19) . . ?
C18 C17 C19 107.45(19) . . ?
C20 C17 C16 113.29(18) . . ?
C18 C17 C16 111.71(18) . . ?
C19 C17 C16 108.43(18) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C12 109.70(18) . . ?
C24 C22 C23 113.19(19) . . ?
C12 C22 C23 109.95(18) . . ?
C24 C22 C25 106.38(19) . . ?
C12 C22 C25 112.55(19) . . ?
C23 C22 C25 105.00(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 121.91(19) . . ?
O2 C26 C31 119.50(19) . . ?
C27 C26 C31 118.54(19) . . ?
C28 C27 C26 117.7(2) . . ?
C28 C27 C37 118.9(2) . . ?
C26 C27 C37 123.3(2) . . ?
C29 C28 C27 123.4(2) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C30 C29 C28 116.5(2) . . ?
C30 C29 C36 121.9(2) . . ?
C28 C29 C36 121.4(2) . . ?
C29 C30 C31 123.3(2) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C26 117.8(2) . . ?
C30 C31 C32 119.78(19) . . ?
C26 C31 C32 122.1(2) . . ?
C35 C32 C34 110.5(2) . . ?
C35 C32 C33 106.18(19) . . ?
C34 C32 C33 107.13(19) . . ?
C35 C32 C31 113.71(18) . . ?
C34 C32 C31 107.39(19) . . ?
C33 C32 C31 111.82(19) . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.8(2) . . ?
C39 C37 C27 111.84(18) . . ?
C38 C37 C27 109.59(18) . . ?
C39 C37 C40 106.09(19) . . ?
C38 C37 C40 105.59(19) . . ?
C27 C37 C40 111.69(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Al1 C41 H41A 109.5 . . ?
Al1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Al1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 O2 1.7500(15) . ?
Al1 O1 1.7511(15) . ?
Al1 C41 1.975(2) . ?
Al1 C1 2.148(2) . ?
O1 C11 1.362(2) . ?
O2 C26 1.362(2) . ?
N1 C1 1.375(3) . ?
N1 C2 1.378(3) . ?
N1 C7 1.501(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.370(3) . ?
N2 C4 1.481(3) . ?
C2 C3 1.327(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.519(3) . ?
C4 C5 1.527(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(4) . ?
C7 C9 1.516(4) . ?
C7 C10 1.527(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.424(3) . ?
C11 C16 1.424(3) . ?
C12 C13 1.393(3) . ?
C12 C22 1.532(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 C21 1.512(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.543(3) . ?
C17 C20 1.529(3) . ?
C17 C18 1.529(3) . ?
C17 C19 1.533(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(3) . ?
C22 C23 1.534(3) . ?
C22 C25 1.539(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(3) . ?
C26 C31 1.425(3) . ?
C27 C28 1.391(3) . ?
C27 C37 1.543(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 C36 1.504(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.543(3) . ?
C32 C35 1.530(3) . ?
C32 C34 1.538(3) . ?
C32 C33 1.541(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.532(3) . ?
C37 C38 1.533(3) . ?
C37 C40 1.546(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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
C4 H4 O1 1.00 2.49 3.274(3) 134.9 .
C4 H4 O1 1.00 2.49 3.274(3) 134.9 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C11 137.8(4) . . . . ?
C41 Al1 O1 C11 -98.8(4) . . . . ?
C1 Al1 O1 C11 15.2(5) . . . . ?
O1 Al1 O2 C26 10.4(3) . . . . ?
C41 Al1 O2 C26 -114.3(3) . . . . ?
C1 Al1 O2 C26 129.8(3) . . . . ?
C3 N2 C1 N1 3.2(3) . . . . ?
C4 N2 C1 N1 -166.3(2) . . . . ?
C3 N2 C1 Al1 -153.82(18) . . . . ?
C4 N2 C1 Al1 36.7(3) . . . . ?
C2 N1 C1 N2 -3.5(3) . . . . ?
C7 N1 C1 N2 170.3(2) . . . . ?
C2 N1 C1 Al1 151.71(19) . . . . ?
C7 N1 C1 Al1 -34.5(3) . . . . ?
C1 N1 C2 C3 2.7(3) . . . . ?
C7 N1 C2 C3 -171.9(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 -1.7(3) . . . . ?
C4 N2 C3 C2 168.4(2) . . . . ?
C1 N2 C4 C6 -137.4(2) . . . . ?
C3 N2 C4 C6 54.0(3) . . . . ?
C1 N2 C4 C5 100.0(2) . . . . ?
C3 N2 C4 C5 -68.6(3) . . . . ?
C1 N1 C7 C8 -16.6(4) . . . . ?
C2 N1 C7 C8 156.7(2) . . . . ?
C1 N1 C7 C9 107.1(3) . . . . ?
C2 N1 C7 C9 -79.6(3) . . . . ?
C1 N1 C7 C10 -134.1(3) . . . . ?
C2 N1 C7 C10 39.2(3) . . . . ?
Al1 O1 C11 C12 67.0(5) . . . . ?
Al1 O1 C11 C16 -113.5(4) . . . . ?
O1 C11 C12 C13 -170.20(19) . . . . ?
C16 C11 C12 C13 10.3(3) . . . . ?
O1 C11 C12 C22 8.8(3) . . . . ?
C16 C11 C12 C22 -170.74(19) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C22 C12 C13 C14 179.1(2) . . . . ?
C12 C13 C14 C15 -5.6(4) . . . . ?
C12 C13 C14 C21 174.9(2) . . . . ?
C13 C14 C15 C16 4.7(4) . . . . ?
C21 C14 C15 C16 -175.8(2) . . . . ?
C14 C15 C16 C11 3.5(3) . . . . ?
C14 C15 C16 C17 -172.3(2) . . . . ?
O1 C11 C16 C15 169.43(19) . . . . ?
C12 C11 C16 C15 -11.1(3) . . . . ?
O1 C11 C16 C17 -14.9(3) . . . . ?
C12 C11 C16 C17 164.6(2) . . . . ?
C15 C16 C17 C20 -118.9(2) . . . . ?
C11 C16 C17 C20 65.5(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C11 C16 C17 C18 -174.8(2) . . . . ?
C15 C16 C17 C19 119.0(2) . . . . ?
C11 C16 C17 C19 -56.6(3) . . . . ?
C13 C12 C22 C24 107.9(2) . . . . ?
C11 C12 C22 C24 -71.0(3) . . . . ?
C13 C12 C22 C23 -127.0(2) . . . . ?
C11 C12 C22 C23 54.1(3) . . . . ?
C13 C12 C22 C25 -10.3(3) . . . . ?
C11 C12 C22 C25 170.7(2) . . . . ?
Al1 O2 C26 C27 66.5(3) . . . . ?
Al1 O2 C26 C31 -116.1(3) . . . . ?
O2 C26 C27 C28 -166.26(19) . . . . ?
C31 C26 C27 C28 16.3(3) . . . . ?
O2 C26 C27 C37 17.7(3) . . . . ?
C31 C26 C27 C37 -159.7(2) . . . . ?
C26 C27 C28 C29 -3.7(3) . . . . ?
C37 C27 C28 C29 172.5(2) . . . . ?
C27 C28 C29 C30 -8.0(3) . . . . ?
C27 C28 C29 C36 176.0(2) . . . . ?
C28 C29 C30 C31 7.2(3) . . . . ?
C36 C29 C30 C31 -176.9(2) . . . . ?
C29 C30 C31 C26 5.2(3) . . . . ?
C29 C30 C31 C32 -168.4(2) . . . . ?
O2 C26 C31 C30 165.41(19) . . . . ?
C27 C26 C31 C30 -17.1(3) . . . . ?
O2 C26 C31 C32 -21.2(3) . . . . ?
C27 C26 C31 C32 156.3(2) . . . . ?
C30 C31 C32 C35 -118.9(2) . . . . ?
C26 C31 C32 C35 67.8(3) . . . . ?
C30 C31 C32 C34 118.6(2) . . . . ?
C26 C31 C32 C34 -54.7(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C26 C31 C32 C33 -172.0(2) . . . . ?
C28 C27 C37 C39 104.2(2) . . . . ?
C26 C27 C37 C39 -79.8(3) . . . . ?
C28 C27 C37 C38 -131.2(2) . . . . ?
C26 C27 C37 C38 44.8(3) . . . . ?
C28 C27 C37 C40 -14.5(3) . . . . ?
C26 C27 C37 C40 161.5(2) . . . . ?
