#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:02:09 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568857.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_1568857
loop_
_publ_author_name
'Peng, Zengping'
'Ahmed, Hassan'
'Xu, Guangqiang'
'Guo, Xuanhua'
'Yang, Rulin'
'Sun, Hongguang'
'Wang, Qinggang'
_publ_section_title
;
 Exploring ligand substituent effects on stereoselective polymerization of
 racemic lactide using aluminium salen-type complexes
;
_journal_issue                   18
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2174
_journal_page_last               2180
_journal_paper_doi               10.1039/D3PY00228D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C29 H39 Al N2 O3'
_chemical_formula_weight         490.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.047(3)
_cell_angle_beta                 103.197(3)
_cell_angle_gamma                96.808(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6879(8)
_cell_length_b                   11.1191(11)
_cell_length_c                   14.2499(13)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.177
_cell_volume                     1439.1(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6822
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0813P)²+2.9320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2846
_reflns_number_total             4943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00228d2.cif
_cod_data_source_block           230210b
_cod_depositor_comments
'Adding full bibliography for 1568856--1568857.cif.'
_cod_database_code               1568857
_shelx_shelxl_version_number     2019/2
_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   0.953
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.23554(19) 0.40355(16) 0.36464(12) 0.0585(6) Uani 1 1 d . . . . .
N1 N 0.2325(5) 0.5010(5) 0.5013(3) 0.0654(13) Uani 1 1 d . . . . .
N2 N 0.3444(7) 0.3057(6) 0.4544(4) 0.0893(19) Uani 1 1 d . . . . .
O1 O 0.2501(5) 0.5512(4) 0.3281(3) 0.0678(11) Uani 1 1 d . . . . .
O2 O 0.3284(5) 0.3429(4) 0.2719(3) 0.0804(13) Uani 1 1 d . . . . .
O3 O 0.0574(5) 0.3292(4) 0.3295(3) 0.0851(14) Uani 1 1 d . . . . .
C1 C 0.2281(14) 0.4149(15) 0.5698(11) 0.070(3) Uani 0.522(7) 1 d D U P A 1
H1 H 0.146340 0.346697 0.537488 0.084 Uiso 0.522(7) 1 calc R U P A 1
C2 C 0.3666(13) 0.3612(12) 0.5681(8) 0.069(2) Uani 0.522(7) 1 d D U P A 1
H2 H 0.449515 0.429537 0.592327 0.083 Uiso 0.522(7) 1 calc R U P A 1
C3 C 0.3913(18) 0.2623(14) 0.6276(10) 0.084(3) Uani 0.522(7) 1 d D U P A 1
H3A H 0.487282 0.242992 0.631837 0.101 Uiso 0.522(7) 1 calc R U P A 1
H3B H 0.322153 0.186212 0.594633 0.101 Uiso 0.522(7) 1 calc R U P A 1
C4 C 0.3740(16) 0.3127(16) 0.7327(9) 0.091(3) Uani 0.522(7) 1 d D U P A 1
H4A H 0.374028 0.244922 0.765899 0.110 Uiso 0.522(7) 1 calc R U P A 1
H4B H 0.457543 0.375814 0.769632 0.110 Uiso 0.522(7) 1 calc R U P A 1
C5 C 0.2382(16) 0.3697(17) 0.7381(14) 0.086(3) Uani 0.522(7) 1 d D U P A 1
H5A H 0.244617 0.409043 0.806792 0.104 Uiso 0.522(7) 1 calc R U P A 1
H5B H 0.154521 0.303675 0.714276 0.104 Uiso 0.522(7) 1 calc R U P A 1
C6 C 0.218(3) 0.467(2) 0.6759(13) 0.076(3) Uani 0.522(7) 1 d D U P A 1
H6A H 0.125395 0.491980 0.673775 0.091 Uiso 0.522(7) 1 calc R U P A 1
H6B H 0.292152 0.540580 0.707128 0.091 Uiso 0.522(7) 1 calc R U P A 1
C1' C 0.3020(19) 0.4445(12) 0.5896(12) 0.070(3) Uani 0.478(7) 1 d D . P A 2
H1' H 0.406337 0.473424 0.609063 0.084 Uiso 0.478(7) 1 calc R U P A 2
C2' C 0.2711(17) 0.3034(11) 0.5421(8) 0.069(2) Uani 0.478(7) 1 d D . P A 2
H2' H 0.167128 0.274221 0.515543 0.083 Uiso 0.478(7) 1 calc R U P A 2
C3' C 0.3323(18) 0.2327(16) 0.6188(10) 0.084(3) Uani 0.478(7) 1 d D . P A 2
H3'1 H 0.436470 0.254872 0.639081 0.101 Uiso 0.478(7) 1 calc R U P A 2
H3'2 H 0.307027 0.143516 0.589319 0.101 Uiso 0.478(7) 1 calc R U P A 2
C4' C 0.272(2) 0.2651(13) 0.7099(10) 0.091(3) Uani 0.478(7) 1 d D . P A 2
H4'1 H 0.169057 0.234269 0.690629 0.110 Uiso 0.478(7) 1 calc R U P A 2
H4'2 H 0.316417 0.224197 0.759797 0.110 Uiso 0.478(7) 1 calc R U P A 2
C5' C 0.300(2) 0.4067(13) 0.7542(15) 0.086(3) Uani 0.478(7) 1 d D . P A 2
H5'1 H 0.403367 0.434770 0.780809 0.104 Uiso 0.478(7) 1 calc R U P A 2
H5'2 H 0.256321 0.423540 0.809171 0.104 Uiso 0.478(7) 1 calc R U P A 2
C6' C 0.243(3) 0.483(3) 0.6803(15) 0.076(3) Uani 0.478(7) 1 d D . P A 2
H6'1 H 0.138893 0.466991 0.660849 0.091 Uiso 0.478(7) 1 calc R U P A 2
H6'2 H 0.275653 0.571995 0.710496 0.091 Uiso 0.478(7) 1 calc R U P A 2
C7 C 0.1987(7) 0.6106(6) 0.5216(4) 0.0662(16) Uani 1 1 d . . . . .
H7 H 0.186957 0.640047 0.584864 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1778(6) 0.6907(6) 0.4542(4) 0.0612(15) Uani 1 1 d . . . . .
C9 C 0.2094(6) 0.6589(5) 0.3590(4) 0.0592(14) Uani 1 1 d . . . . .
C10 C 0.1948(7) 0.7452(6) 0.2977(4) 0.0660(16) Uani 1 1 d . . . . .
C11 C 0.1524(9) 0.8560(7) 0.3323(6) 0.096(2) Uani 1 1 d . . . . .
H11 H 0.143394 0.912751 0.292705 0.115 Uiso 1 1 calc R U . . .
C12 C 0.1217(10) 0.8869(7) 0.4264(6) 0.101(3) Uani 1 1 d . . . . .
H12 H 0.093258 0.962838 0.447277 0.122 Uiso 1 1 calc R U . . .
C13 C 0.1338(8) 0.8066(7) 0.4853(5) 0.085(2) Uani 1 1 d . . . . .
H13 H 0.113208 0.827089 0.546768 0.102 Uiso 1 1 calc R U . . .
C14 C 0.2209(8) 0.7083(7) 0.1935(5) 0.0817(19) Uani 1 1 d . . . . .
H14 H 0.306723 0.668838 0.200067 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2500(13) 0.8209(9) 0.1489(7) 0.154(5) Uani 1 1 d . . . . .
H15A H 0.328569 0.881155 0.194501 0.231 Uiso 1 1 calc R U . . .
H15B H 0.274218 0.793167 0.087216 0.231 Uiso 1 1 calc R U . . .
H15C H 0.165384 0.858400 0.137371 0.231 Uiso 1 1 calc R U . . .
C16 C 0.0996(12) 0.6156(8) 0.1228(6) 0.137(4) Uani 1 1 d . . . . .
H16A H 0.119491 0.594970 0.058921 0.206 Uiso 1 1 calc R U . . .
H16B H 0.087928 0.541585 0.146835 0.206 Uiso 1 1 calc R U . . .
H16C H 0.012764 0.650336 0.116836 0.206 Uiso 1 1 calc R U . . .
C17 C 0.4232(8) 0.2251(7) 0.4290(5) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.464016 0.185130 0.476882 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4540(6) 0.1913(6) 0.3337(5) 0.0681(16) Uani 1 1 d . . . . .
C19 C 0.4043(7) 0.2512(6) 0.2583(4) 0.0679(16) Uani 1 1 d . . . . .
C20 C 0.4371(8) 0.2151(6) 0.1644(5) 0.0787(19) Uani 1 1 d . . . . .
C21 C 0.5247(9) 0.1237(8) 0.1538(6) 0.100(2) Uani 1 1 d . . . . .
H21 H 0.549034 0.100787 0.093837 0.120 Uiso 1 1 calc R U . . .
C22 C 0.5764(8) 0.0661(8) 0.2289(7) 0.102(3) Uani 1 1 d . . . . .
H22 H 0.632741 0.005081 0.218260 0.123 Uiso 1 1 calc R U . . .
C23 C 0.5446(8) 0.0988(7) 0.3192(6) 0.099(2) Uani 1 1 d . . . . .
H23 H 0.581152 0.061797 0.370248 0.118 Uiso 1 1 calc R U . . .
C24 C 0.3794(13) 0.2731(10) 0.0806(6) 0.123(3) Uani 1 1 d . . . . .
H24 H 0.340990 0.346584 0.107482 0.148 Uiso 1 1 calc R U . . .
C25 C 0.4927(15) 0.3148(14) 0.0293(9) 0.194(6) Uani 1 1 d . . . . .
H25A H 0.448940 0.350794 -0.023290 0.291 Uiso 1 1 calc R U . . .
H25B H 0.568639 0.375715 0.076742 0.291 Uiso 1 1 calc R U . . .
H25C H 0.531577 0.243908 0.002137 0.291 Uiso 1 1 calc R U . . .
C26 C 0.2577(14) 0.1830(17) 0.0006(10) 0.219(7) Uani 1 1 d . . . . .
H26A H 0.223140 0.222590 -0.051858 0.328 Uiso 1 1 calc R U . . .
H26B H 0.292672 0.109401 -0.025792 0.328 Uiso 1 1 calc R U . . .
H26C H 0.180567 0.160345 0.028967 0.328 Uiso 1 1 calc R U . . .
C27 C -0.0333(10) 0.2390(7) 0.2485(6) 0.108(3) Uani 1 1 d . . . . .
H27 H -0.126365 0.232999 0.264947 0.130 Uiso 1 1 calc R U . . .
C28 C -0.0633(10) 0.2794(9) 0.1554(5) 0.124(3) Uani 1 1 d . . . . .
H28A H -0.125873 0.213181 0.103349 0.186 Uiso 1 1 calc R U . . .
H28B H -0.108975 0.351574 0.163679 0.186 Uiso 1 1 calc R U . . .
H28C H 0.025356 0.300025 0.138334 0.186 Uiso 1 1 calc R U . . .
C29 C -0.0004(12) 0.1162(8) 0.2432(7) 0.137(4) Uani 1 1 d . . . . .
H29A H -0.066131 0.058813 0.186266 0.206 Uiso 1 1 calc R U . . .
H29B H 0.096319 0.116037 0.237328 0.206 Uiso 1 1 calc R U . . .
H29C H -0.009420 0.091188 0.302357 0.206 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
O3 Al1 O1 110.3(2) . . ?
O3 Al1 O2 110.3(2) . . ?
O1 Al1 O2 88.76(19) . . ?
O3 Al1 N1 96.3(2) . . ?
O1 Al1 N1 87.93(19) . . ?
O2 Al1 N1 152.5(2) . . ?
O3 Al1 N2 105.5(3) . . ?
O1 Al1 N2 142.8(3) . . ?
O2 Al1 N2 88.0(2) . . ?
N1 Al1 N2 78.4(2) . . ?
C7 N1 C1 121.4(6) . . ?
C7 N1 C1' 118.7(6) . . ?
C7 N1 Al1 125.7(4) . . ?
C1 N1 Al1 110.3(6) . . ?
C1' N1 Al1 114.9(6) . . ?
C17 N2 C2 117.2(6) . . ?
C17 N2 C2' 122.3(7) . . ?
C17 N2 Al1 126.0(5) . . ?
C2 N2 Al1 114.6(5) . . ?
C2' N2 Al1 107.9(5) . . ?
C9 O1 Al1 133.3(4) . . ?
C19 O2 Al1 135.3(4) . . ?
C27 O3 Al1 137.0(6) . . ?
N1 C1 C6 119.5(12) . . ?
N1 C1 C2 101.4(10) . . ?
C6 C1 C2 112.0(14) . . ?
N1 C1 H1 107.8 . . ?
C6 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
C3 C2 C1 114.9(11) . . ?
C3 C2 N2 111.8(9) . . ?
C1 C2 N2 101.8(9) . . ?
C3 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
N2 C2 H2 109.3 . . ?
C2 C3 C4 109.0(11) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 116.0(13) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 C6 112.1(16) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 111.3(16) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6' C1' C2' 114.9(16) . . ?
C6' C1' N1 112.4(12) . . ?
C2' C1' N1 103.1(10) . . ?
C6' C1' H1' 108.7 . . ?
C2' C1' H1' 108.7 . . ?
N1 C1' H1' 108.7 . . ?
C3' C2' C1' 110.2(12) . . ?
C3' C2' N2 117.7(10) . . ?
C1' C2' N2 98.2(10) . . ?
C3' C2' H2' 110.0 . . ?
C1' C2' H2' 110.0 . . ?
N2 C2' H2' 110.0 . . ?
C2' C3' C4' 110.2(12) . . ?
C2' C3' H3'1 109.6 . . ?
C4' C3' H3'1 109.6 . . ?
C2' C3' H3'2 109.6 . . ?
C4' C3' H3'2 109.6 . . ?
H3'1 C3' H3'2 108.1 . . ?
C5' C4' C3' 111.2(15) . . ?
C5' C4' H4'1 109.4 . . ?
C3' C4' H4'1 109.4 . . ?
C5' C4' H4'2 109.4 . . ?
C3' C4' H4'2 109.4 . . ?
H4'1 C4' H4'2 108.0 . . ?
C4' C5' C6' 114.5(18) . . ?
C4' C5' H5'1 108.6 . . ?
C6' C5' H5'1 108.6 . . ?
C4' C5' H5'2 108.6 . . ?
C6' C5' H5'2 108.6 . . ?
H5'1 C5' H5'2 107.6 . . ?
C1' C6' C5' 107.3(17) . . ?
C1' C6' H6'1 110.3 . . ?
C5' C6' H6'1 110.3 . . ?
C1' C6' H6'2 110.3 . . ?
C5' C6' H6'2 110.3 . . ?
H6'1 C6' H6'2 108.5 . . ?
N1 C7 C8 125.1(5) . . ?
N1 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C13 C8 C7 118.9(5) . . ?
C13 C8 C9 119.9(5) . . ?
C7 C8 C9 121.1(5) . . ?
O1 C9 C10 120.2(5) . . ?
O1 C9 C8 121.0(5) . . ?
C10 C9 C8 118.8(5) . . ?
C11 C10 C9 118.5(6) . . ?
C11 C10 C14 122.6(6) . . ?
C9 C10 C14 118.8(5) . . ?
C10 C11 C12 122.5(7) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C16 C14 C10 111.8(6) . . ?
C16 C14 C15 109.2(7) . . ?
C10 C14 C15 113.4(6) . . ?
C16 C14 H14 107.4 . . ?
C10 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
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 . . ?
N2 C17 C18 126.3(6) . . ?
N2 C17 H17 116.9 . . ?
C18 C17 H17 116.9 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 C23 120.4(6) . . ?
C17 C18 C23 118.3(6) . . ?
O2 C19 C18 121.7(5) . . ?
O2 C19 C20 118.6(6) . . ?
C18 C19 C20 119.8(6) . . ?
C21 C20 C19 117.5(7) . . ?
C21 C20 C24 121.5(6) . . ?
C19 C20 C24 121.0(6) . . ?
C22 C21 C20 122.8(7) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 119.1(7) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
C20 C24 C26 111.4(9) . . ?
C20 C24 C25 113.8(9) . . ?
C26 C24 C25 107.1(9) . . ?
C20 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C25 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C29 113.5(7) . . ?
O3 C27 C28 114.1(7) . . ?
C29 C27 C28 116.9(8) . . ?
O3 C27 H27 103.4 . . ?
C29 C27 H27 103.4 . . ?
C28 C27 H27 103.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O3 1.734(5) . ?
Al1 O1 1.823(4) . ?
Al1 O2 1.823(4) . ?
Al1 N1 2.029(5) . ?
Al1 N2 2.042(5) . ?
N1 C7 1.291(7) . ?
N1 C1 1.508(16) . ?
N1 C1' 1.574(17) . ?
N2 C17 1.292(8) . ?
N2 C2 1.564(12) . ?
N2 C2' 1.575(14) . ?
O1 C9 1.325(6) . ?
O2 C19 1.334(7) . ?
O3 C27 1.398(8) . ?
C1 C6 1.530(9) . ?
C1 C2 1.535(9) . ?
C1 H1 0.9800 . ?
C2 C3 1.532(9) . ?
C2 H2 0.9800 . ?
C3 C4 1.540(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.537(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.538(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1' C6' 1.530(9) . ?
C1' C2' 1.537(9) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.528(9) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.536(9) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' C5' 1.535(9) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5' C6' 1.537(9) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7 C8 1.439(8) . ?
C7 H7 0.9300 . ?
C8 C13 1.421(8) . ?
C8 C9 1.440(7) . ?
C9 C10 1.424(8) . ?
C10 C11 1.375(9) . ?
C10 C14 1.542(8) . ?
C11 C12 1.420(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C16 1.482(11) . ?
C14 C15 1.542(10) . ?
C14 H14 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 C18 1.440(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(8) . ?
C18 C23 1.441(9) . ?
C19 C20 1.433(8) . ?
C20 C21 1.406(10) . ?
C20 C24 1.502(10) . ?
C21 C22 1.388(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.524(16) . ?
C24 C25 1.530(14) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.430(10) . ?
C27 C28 1.466(10) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
O3 Al1 O1 C9 69.3(6) . . . . ?
O2 Al1 O1 C9 -179.4(5) . . . . ?
N1 Al1 O1 C9 -26.7(5) . . . . ?
N2 Al1 O1 C9 -94.3(6) . . . . ?
O3 Al1 O2 C19 -91.0(6) . . . . ?
O1 Al1 O2 C19 157.7(6) . . . . ?
N1 Al1 O2 C19 74.6(8) . . . . ?
N2 Al1 O2 C19 14.8(6) . . . . ?
O1 Al1 O3 C27 94.0(7) . . . . ?
O2 Al1 O3 C27 -2.4(7) . . . . ?
N1 Al1 O3 C27 -175.8(7) . . . . ?
N2 Al1 O3 C27 -96.1(7) . . . . ?
C7 N1 C1 C6 -14.6(18) . . . . ?
Al1 N1 C1 C6 -177.3(14) . . . . ?
C7 N1 C1 C2 -138.2(9) . . . . ?
Al1 N1 C1 C2 59.1(11) . . . . ?
N1 C1 C2 C3 -176.8(10) . . . . ?
C6 C1 C2 C3 54.6(19) . . . . ?
N1 C1 C2 N2 -55.8(12) . . . . ?
C6 C1 C2 N2 175.6(13) . . . . ?
C17 N2 C2 C3 -39.0(13) . . . . ?
Al1 N2 C2 C3 157.1(8) . . . . ?
C17 N2 C2 C1 -162.2(10) . . . . ?
Al1 N2 C2 C1 33.9(12) . . . . ?
C1 C2 C3 C4 -50.4(17) . . . . ?
N2 C2 C3 C4 -165.8(10) . . . . ?
C2 C3 C4 C5 48.8(19) . . . . ?
C3 C4 C5 C6 -51(2) . . . . ?
N1 C1 C6 C5 -171.4(13) . . . . ?
C2 C1 C6 C5 -53(2) . . . . ?
C4 C5 C6 C1 51(2) . . . . ?
C7 N1 C1' C6' 34.0(18) . . . . ?
Al1 N1 C1' C6' -155.6(15) . . . . ?
C7 N1 C1' C2' 158.3(9) . . . . ?
Al1 N1 C1' C2' -31.3(13) . . . . ?
C6' C1' C2' C3' -57(2) . . . . ?
N1 C1' C2' C3' 179.9(11) . . . . ?
C6' C1' C2' N2 179.0(14) . . . . ?
N1 C1' C2' N2 56.3(12) . . . . ?
C17 N2 C2' C3' 19.7(16) . . . . ?
Al1 N2 C2' C3' 178.8(10) . . . . ?
C17 N2 C2' C1' 137.7(10) . . . . ?
Al1 N2 C2' C1' -63.1(11) . . . . ?
C1' C2' C3' C4' 55.7(18) . . . . ?
N2 C2' C3' C4' 167.1(11) . . . . ?
C2' C3' C4' C5' -55(2) . . . . ?
C3' C4' C5' C6' 55(2) . . . . ?
C2' C1' C6' C5' 54(3) . . . . ?
N1 C1' C6' C5' 171.2(15) . . . . ?
C4' C5' C6' C1' -52(3) . . . . ?
C1 N1 C7 C8 -169.6(8) . . . . ?
C1' N1 C7 C8 159.5(9) . . . . ?
Al1 N1 C7 C8 -9.7(9) . . . . ?
N1 C7 C8 C13 176.9(6) . . . . ?
N1 C7 C8 C9 -7.0(10) . . . . ?
Al1 O1 C9 C10 -160.6(4) . . . . ?
Al1 O1 C9 C8 18.8(8) . . . . ?
C13 C8 C9 O1 -179.8(6) . . . . ?
C7 C8 C9 O1 4.3(9) . . . . ?
C13 C8 C9 C10 -0.3(9) . . . . ?
C7 C8 C9 C10 -176.3(5) . . . . ?
O1 C9 C10 C11 -180.0(6) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
O1 C9 C10 C14 2.6(9) . . . . ?
C8 C9 C10 C14 -176.8(5) . . . . ?
C9 C10 C11 C12 -0.4(12) . . . . ?
C14 C10 C11 C12 176.9(7) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 C8 0.3(12) . . . . ?
C7 C8 C13 C12 176.0(7) . . . . ?
C9 C8 C13 C12 -0.1(11) . . . . ?
C11 C10 C14 C16 -102.7(9) . . . . ?
C9 C10 C14 C16 74.6(8) . . . . ?
C11 C10 C14 C15 21.2(11) . . . . ?
C9 C10 C14 C15 -161.5(7) . . . . ?
C2 N2 C17 C18 -159.7(8) . . . . ?
C2' N2 C17 C18 157.5(9) . . . . ?
Al1 N2 C17 C18 2.2(12) . . . . ?
N2 C17 C18 C19 3.6(12) . . . . ?
N2 C17 C18 C23 -179.9(8) . . . . ?
Al1 O2 C19 C18 -13.4(10) . . . . ?
Al1 O2 C19 C20 167.5(5) . . . . ?
C17 C18 C19 O2 0.9(10) . . . . ?
C23 C18 C19 O2 -175.5(6) . . . . ?
C17 C18 C19 C20 180.0(6) . . . . ?
C23 C18 C19 C20 3.6(9) . . . . ?
O2 C19 C20 C21 176.2(6) . . . . ?
C18 C19 C20 C21 -2.9(10) . . . . ?
O2 C19 C20 C24 -3.9(10) . . . . ?
C18 C19 C20 C24 177.0(7) . . . . ?
C19 C20 C21 C22 1.7(12) . . . . ?
C24 C20 C21 C22 -178.3(9) . . . . ?
C20 C21 C22 C23 -1.0(13) . . . . ?
C21 C22 C23 C18 1.6(12) . . . . ?
C19 C18 C23 C22 -2.9(11) . . . . ?
C17 C18 C23 C22 -179.4(7) . . . . ?
C21 C20 C24 C26 74.2(12) . . . . ?
C19 C20 C24 C26 -105.7(9) . . . . ?
C21 C20 C24 C25 -46.9(12) . . . . ?
C19 C20 C24 C25 133.2(9) . . . . ?
Al1 O3 C27 C29 71.1(10) . . . . ?
Al1 O3 C27 C28 -66.2(11) . . . . ?
