#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:02:09 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568856.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_1568856
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            'C27 H35 Al N2 O3'
_chemical_formula_weight         462.55
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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   mixed
_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                102.572(3)
_cell_angle_beta                 96.872(2)
_cell_angle_gamma                102.262(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6431(11)
_cell_length_b                   10.8092(15)
_cell_length_c                   13.5182(16)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.177
_cell_volume                     1323.4(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6578
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    0.105
_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    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.029(8)
_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   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3120
_refine_ls_wR_factor_ref         0.3414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2026
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00228d2.cif
_cod_data_source_block           221120f
_cod_depositor_comments
'Adding full bibliography for 1568856--1568857.cif.'
_cod_database_code               1568856
_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   0.954
_shelx_estimated_absorpt_t_max   0.969
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 0.75021(19) 0.10120(17) 0.13704(14) 0.0852(7) Uani 1 1 d . . . . .
N1 N 0.7724(6) 0.0019(5) -0.0006(4) 0.0906(15) Uani 1 1 d . . . . .
N2 N 0.6650(7) 0.1972(6) 0.0448(4) 0.1121(18) Uani 1 1 d . . . . .
O1 O 0.7202(5) -0.0499(4) 0.1776(3) 0.0964(13) Uani 1 1 d . . . . .
O2 O 0.6444(6) 0.1590(4) 0.2292(3) 0.1133(15) Uani 1 1 d . . . . .
O3 O 0.9306(5) 0.1878(4) 0.1721(3) 0.1175(16) Uani 1 1 d . . . . .
C1 C 0.7200(18) 0.0527(14) -0.0947(10) 0.097(3) Uani 0.489(7) 1 d D U P A 1
H1 H 0.616308 0.014804 -0.117605 0.116 Uiso 0.489(7) 1 calc R U P A 1
C2 C 0.7457(19) 0.1990(12) -0.0472(10) 0.101(3) Uani 0.489(7) 1 d D U P A 1
H2 H 0.848833 0.235131 -0.020477 0.121 Uiso 0.489(7) 1 calc R U P A 1
C3 C 0.700(2) 0.2702(18) -0.1277(11) 0.113(3) Uani 0.489(7) 1 d D U P A 1
H3A H 0.595973 0.242471 -0.149084 0.135 Uiso 0.489(7) 1 calc R U P A 1
H3B H 0.725296 0.363681 -0.096872 0.135 Uiso 0.489(7) 1 calc R U P A 1
C4 C 0.772(2) 0.2421(12) -0.2210(10) 0.120(3) Uani 0.489(7) 1 d D U P A 1
H4A H 0.721193 0.268511 -0.276201 0.144 Uiso 0.489(7) 1 calc R U P A 1
H4B H 0.869530 0.296300 -0.204008 0.144 Uiso 0.489(7) 1 calc R U P A 1
C1' C 0.7827(16) 0.0801(18) -0.0750(8) 0.097(3) Uani 0.511(7) 1 d D . P A 2
H1' H 0.867300 0.153545 -0.046839 0.116 Uiso 0.511(7) 1 calc R U P A 2
C2' C 0.6510(16) 0.1375(16) -0.0730(10) 0.101(3) Uani 0.511(7) 1 d D . P A 2
H2' H 0.563251 0.066488 -0.096788 0.121 Uiso 0.511(7) 1 calc R U P A 2
C3' C 0.647(2) 0.2395(16) -0.1367(10) 0.113(3) Uani 0.511(7) 1 d D . P A 2
H3'1 H 0.557393 0.266043 -0.136450 0.135 Uiso 0.511(7) 1 calc R U P A 2
H3'2 H 0.726070 0.316396 -0.107072 0.135 Uiso 0.511(7) 1 calc R U P A 2
C4' C 0.6615(16) 0.1781(16) -0.2465(10) 0.120(3) Uani 0.511(7) 1 d D . P A 2
H4'1 H 0.569614 0.118672 -0.280492 0.144 Uiso 0.511(7) 1 calc R U P A 2
H4'2 H 0.679222 0.247004 -0.282288 0.144 Uiso 0.511(7) 1 calc R U P A 2
C5 C 0.7772(10) 0.1039(8) -0.2599(6) 0.138(3) Uani 1 1 d D U . . .
H5A H 0.853080 0.102623 -0.300945 0.166 Uiso 0.489(7) 1 d R U P A 1
H5B H 0.686972 0.059560 -0.306201 0.166 Uiso 0.489(7) 1 d R U P A 1
H5'A H 0.867885 0.166026 -0.255837 0.166 Uiso 0.511(7) 1 d R U P A 2
H5'B H 0.753080 0.046561 -0.328779 0.166 Uiso 0.511(7) 1 d R U P A 2
C6 C 0.7972(7) 0.0205(7) -0.1847(4) 0.1011(19) Uani 1 1 d D U . . .
H6A H 0.899494 0.036320 -0.159342 0.121 Uiso 0.489(7) 1 d R U P A 1
H6B H 0.761248 -0.071509 -0.219395 0.121 Uiso 0.489(7) 1 d R U P A 1
H6'A H 0.892868 0.005305 -0.184275 0.121 Uiso 0.511(7) 1 d R U P A 2
H6'B H 0.728550 -0.063909 -0.209777 0.121 Uiso 0.511(7) 1 d R U P A 2
C7 C 0.8014(6) -0.1122(7) -0.0215(5) 0.0907(18) Uani 1 1 d . . . . .
H7 H 0.820167 -0.143532 -0.086924 0.109 Uiso 1 1 calc R U . . .
C8 C 0.8064(6) -0.1942(6) 0.0506(5) 0.0847(17) Uani 1 1 d . . . . .
C9 C 0.7637(7) -0.1594(6) 0.1461(5) 0.0926(18) Uani 1 1 d . . . . .
C10 C 0.7604(8) -0.2464(7) 0.2125(6) 0.109(2) Uani 1 1 d D . . . .
C11 C 0.8000(9) -0.3628(8) 0.1763(9) 0.130(3) Uani 1 1 d . . . . .
H11 H 0.796572 -0.421092 0.217897 0.156 Uiso 1 1 calc R U . . .
C12 C 0.8432(9) -0.3964(8) 0.0846(8) 0.127(3) Uani 1 1 d . . . . .
H12 H 0.870886 -0.474246 0.064994 0.152 Uiso 1 1 calc R U . . .
C13 C 0.8450(8) -0.3107(8) 0.0200(6) 0.113(2) Uani 1 1 d . . . . .
H13 H 0.872458 -0.332531 -0.043923 0.135 Uiso 1 1 calc R U . . .
C14 C 0.7156(9) -0.2091(7) 0.3162(6) 0.131(3) Uani 1 1 d D . . . .
H14A H 0.671472 -0.287874 0.335361 0.157 Uiso 1 1 calc R U . . .
H14B H 0.644208 -0.158597 0.311270 0.157 Uiso 1 1 calc R U . . .
C15 C 0.8428(13) -0.1298(14) 0.3988(8) 0.238(6) Uani 1 1 d D . . . .
H15A H 0.887427 -0.187746 0.428517 0.357 Uiso 1 1 calc R U . . .
H15B H 0.810043 -0.073511 0.451402 0.357 Uiso 1 1 calc R U . . .
H15C H 0.911409 -0.077843 0.368945 0.357 Uiso 1 1 calc R U . . .
C16 C 0.5851(8) 0.2819(8) 0.0671(6) 0.113(2) Uani 1 1 d . . . . .
H16 H 0.554395 0.320314 0.016017 0.135 Uiso 1 1 calc R U . . .
C17 C 0.5435(6) 0.3174(7) 0.1659(6) 0.0939(18) Uani 1 1 d . . . . .
C18 C 0.5728(8) 0.2537(7) 0.2417(6) 0.103(2) Uani 1 1 d . . . . .
C19 C 0.5271(12) 0.2891(9) 0.3382(8) 0.161(3) Uani 1 1 d D U . . .
C20 C 0.4557(10) 0.3915(9) 0.3516(8) 0.137(3) Uani 1 1 d . . . . .
H20 H 0.427647 0.418172 0.414655 0.165 Uiso 1 1 calc R U . . .
C21 C 0.4258(9) 0.4536(9) 0.2757(9) 0.139(3) Uani 1 1 d . . . . .
H21 H 0.376338 0.519049 0.287293 0.167 Uiso 1 1 calc R U . . .
C22 C 0.4689(7) 0.4188(8) 0.1840(7) 0.119(2) Uani 1 1 d . . . . .
H22 H 0.449840 0.460994 0.132721 0.143 Uiso 1 1 calc R U . . .
C23 C 0.5346(14) 0.2064(11) 0.4165(8) 0.195(4) Uani 1 1 d D U . . .
H23A H 0.455232 0.205887 0.454408 0.233 Uiso 1 1 calc R U . . .
H23B H 0.533952 0.117123 0.383386 0.233 Uiso 1 1 calc R U . . .
C24 C 0.6768(15) 0.2765(12) 0.4856(9) 0.228(5) Uani 1 1 d D U . . .
H24A H 0.753245 0.247373 0.455706 0.342 Uiso 1 1 calc R U . . .
H24B H 0.676165 0.257882 0.551856 0.342 Uiso 1 1 calc R U . . .
H24C H 0.691459 0.369044 0.493343 0.342 Uiso 1 1 calc R U . . .
C25 C 1.0069(12) 0.2812(10) 0.2637(6) 0.177(4) Uani 1 1 d . . . . .
H25 H 1.103146 0.285857 0.245880 0.212 Uiso 1 1 calc R U . . .
C26 C 1.0306(12) 0.2259(11) 0.3513(6) 0.175(4) Uani 1 1 d . . . . .
H26A H 0.939689 0.181035 0.363688 0.262 Uiso 1 1 calc R U . . .
H26B H 1.078063 0.294731 0.411115 0.262 Uiso 1 1 calc R U . . .
H26C H 1.089832 0.165297 0.337048 0.262 Uiso 1 1 calc R U . . .
C27 C 1.0076(13) 0.4105(9) 0.2686(8) 0.184(5) Uani 1 1 d . . . . .
H27A H 1.008080 0.425722 0.201248 0.277 Uiso 1 1 calc R U . . .
H27B H 1.092085 0.466344 0.314645 0.277 Uiso 1 1 calc R U . . .
H27C H 0.923148 0.429240 0.293310 0.277 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 O2 111.5(2) . . ?
O3 Al1 O1 111.4(2) . . ?
O2 Al1 O1 87.9(2) . . ?
O3 Al1 N1 94.9(2) . . ?
O2 Al1 N1 152.7(2) . . ?
O1 Al1 N1 89.0(2) . . ?
O3 Al1 N2 103.5(2) . . ?
O2 Al1 N2 88.0(2) . . ?
O1 Al1 N2 143.8(2) . . ?
N1 Al1 N2 78.8(2) . . ?
C7 N1 C1' 119.8(6) . . ?
C7 N1 C1 116.5(6) . . ?
C7 N1 Al1 126.1(4) . . ?
C1' N1 Al1 112.9(6) . . ?
C1 N1 Al1 116.1(5) . . ?
C16 N2 C2 119.2(7) . . ?
C16 N2 C2' 113.6(7) . . ?
C16 N2 Al1 128.1(5) . . ?
C2 N2 Al1 109.8(6) . . ?
C2' N2 Al1 115.7(5) . . ?
C9 O1 Al1 131.2(4) . . ?
C18 O2 Al1 134.5(5) . . ?
C25 O3 Al1 131.4(6) . . ?
C6 C1 C2 113.8(11) . . ?
C6 C1 N1 113.5(11) . . ?
C2 C1 N1 102.3(10) . . ?
C6 C1 H1 109.0 . . ?
C2 C1 H1 109.0 . . ?
N1 C1 H1 109.0 . . ?
C1 C2 C3 111.3(14) . . ?
C1 C2 N2 100.6(9) . . ?
C3 C2 N2 118.8(11) . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
N2 C2 H2 108.5 . . ?
C4 C3 C2 111.4(12) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 116.0(12) . . ?
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 . . ?
N1 C1' C6 120.5(11) . . ?
N1 C1' C2' 104.8(10) . . ?
C6 C1' C2' 111.0(10) . . ?
N1 C1' H1' 106.6 . . ?
C6 C1' H1' 106.6 . . ?
C2' C1' H1' 106.6 . . ?
C1' C2' C3' 114.7(14) . . ?
C1' C2' N2 100.9(8) . . ?
C3' C2' N2 112.7(10) . . ?
C1' C2' H2' 109.4 . . ?
C3' C2' H2' 109.4 . . ?
N2 C2' H2' 109.4 . . ?
C4' C3' C2' 108.4(11) . . ?
C4' C3' H3'1 110.0 . . ?
C2' C3' H3'1 110.0 . . ?
C4' C3' H3'2 110.0 . . ?
C2' C3' H3'2 110.0 . . ?
H3'1 C3' H3'2 108.4 . . ?
C5 C4' C3' 117.1(11) . . ?
C5 C4' H4'1 108.0 . . ?
C3' C4' H4'1 108.0 . . ?
C5 C4' H4'2 108.0 . . ?
C3' C4' H4'2 108.0 . . ?
H4'1 C4' H4'2 107.3 . . ?
C4 C5 C6 119.9(8) . . ?
C4' C5 C6 116.1(8) . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5A 107.8 . . ?
C4 C5 H5B 106.9 . . ?
C6 C5 H5B 106.4 . . ?
H5A C5 H5B 106.9 . . ?
C4' C5 H5'A 108.5 . . ?
C6 C5 H5'A 109.3 . . ?
C4' C5 H5'B 107.7 . . ?
C6 C5 H5'B 107.7 . . ?
H5'A C5 H5'B 107.3 . . ?
C1 C6 C5 111.5(8) . . ?
C1' C6 C5 115.1(8) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 108.5 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.0 . . ?
C1' C6 H6'A 108.6 . . ?
C5 C6 H6'A 107.3 . . ?
C1' C6 H6'B 109.0 . . ?
C5 C6 H6'B 109.2 . . ?
H6'A C6 H6'B 107.3 . . ?
N1 C7 C8 124.5(6) . . ?
N1 C7 H7 117.7 . . ?
C8 C7 H7 117.7 . . ?
C13 C8 C9 120.9(6) . . ?
C13 C8 C7 118.5(7) . . ?
C9 C8 C7 120.5(6) . . ?
O1 C9 C8 123.1(6) . . ?
O1 C9 C10 117.6(7) . . ?
C8 C9 C10 119.2(6) . . ?
C11 C10 C9 116.8(7) . . ?
C11 C10 C14 123.6(7) . . ?
C9 C10 C14 119.6(7) . . ?
C12 C11 C10 124.4(8) . . ?
C12 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
C11 C12 C13 118.2(8) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C8 C13 C12 120.5(8) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C10 C14 C15 111.7(7) . . ?
C10 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C10 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
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 . . ?
N2 C16 C17 123.5(7) . . ?
N2 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C22 120.6(7) . . ?
C18 C17 C16 121.0(7) . . ?
C22 C17 C16 118.4(7) . . ?
O2 C18 C17 123.0(7) . . ?
O2 C18 C19 117.3(8) . . ?
C17 C18 C19 119.7(7) . . ?
C20 C19 C18 116.9(9) . . ?
C20 C19 C23 121.4(9) . . ?
C18 C19 C23 121.1(8) . . ?
C21 C20 C19 123.1(9) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C20 119.6(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 120.1(8) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C19 102.1(10) . . ?
C24 C23 H23A 111.3 . . ?
C19 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C19 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 O3 116.6(7) . . ?
C27 C25 C26 125.8(9) . . ?
O3 C25 C26 114.0(8) . . ?
C27 C25 H25 96.3 . . ?
O3 C25 H25 96.3 . . ?
C26 C25 H25 96.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 1.745(5) . ?
Al1 O2 1.795(5) . ?
Al1 O1 1.811(4) . ?
Al1 N1 1.996(5) . ?
Al1 N2 1.997(6) . ?
N1 C7 1.301(7) . ?
N1 C1' 1.446(17) . ?
N1 C1 1.563(18) . ?
N2 C16 1.325(8) . ?
N2 C2 1.546(15) . ?
N2 C2' 1.560(15) . ?
O1 C9 1.339(7) . ?
O2 C18 1.343(8) . ?
O3 C25 1.419(9) . ?
C1 C6 1.516(9) . ?
C1 C2 1.525(9) . ?
C1 H1 0.9800 . ?
C2 C3 1.538(9) . ?
C2 H2 0.9800 . ?
C3 C4 1.515(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.487(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1' C6 1.519(9) . ?
C1' C2' 1.527(9) . ?
C1' H1' 0.9800 . ?
C2' C3' 1.544(9) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.524(9) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' C5 1.512(9) . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5 C6 1.520(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5'A 0.9700 . ?
C5 H5'B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6'A 0.9700 . ?
C6 H6'B 0.9700 . ?
C7 C8 1.456(8) . ?
C7 H7 0.9300 . ?
C8 C13 1.380(9) . ?
C8 C9 1.399(8) . ?
C9 C10 1.433(9) . ?
C10 C11 1.396(10) . ?
C10 C14 1.512(7) . ?
C11 C12 1.353(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.515(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.437(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(9) . ?
C17 C22 1.427(9) . ?
C18 C19 1.426(11) . ?
C19 C20 1.413(12) . ?
C19 C23 1.532(8) . ?
C20 C21 1.378(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.507(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.384(11) . ?
C25 C26 1.455(11) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 -68.2(5) . . . . ?
O2 Al1 O1 C9 179.5(5) . . . . ?
N1 Al1 O1 C9 26.6(5) . . . . ?
N2 Al1 O1 C9 95.9(6) . . . . ?
O3 Al1 O2 C18 87.7(6) . . . . ?
O1 Al1 O2 C18 -160.1(6) . . . . ?
N1 Al1 O2 C18 -76.6(8) . . . . ?
N2 Al1 O2 C18 -16.1(6) . . . . ?
O2 Al1 O3 C25 8.6(7) . . . . ?
O1 Al1 O3 C25 -87.8(7) . . . . ?
N1 Al1 O3 C25 -178.6(7) . . . . ?
N2 Al1 O3 C25 101.8(7) . . . . ?
C7 N1 C1 C6 -38.6(12) . . . . ?
Al1 N1 C1 C6 153.2(7) . . . . ?
C7 N1 C1 C2 -161.6(9) . . . . ?
Al1 N1 C1 C2 30.2(12) . . . . ?
C6 C1 C2 C3 57.6(19) . . . . ?
N1 C1 C2 C3 -179.6(11) . . . . ?
C6 C1 C2 N2 -175.6(10) . . . . ?
N1 C1 C2 N2 -52.8(12) . . . . ?
C16 N2 C2 C1 -138.4(10) . . . . ?
Al1 N2 C2 C1 59.4(13) . . . . ?
C16 N2 C2 C3 -16.8(17) . . . . ?
Al1 N2 C2 C3 -178.9(11) . . . . ?
C1 C2 C3 C4 -54(2) . . . . ?
N2 C2 C3 C4 -170.0(11) . . . . ?
C2 C3 C4 C5 43(2) . . . . ?
C7 N1 C1' C6 12.4(14) . . . . ?
Al1 N1 C1' C6 -178.9(8) . . . . ?
C7 N1 C1' C2' 138.2(10) . . . . ?
Al1 N1 C1' C2' -53.0(13) . . . . ?
N1 C1' C2' C3' 172.7(11) . . . . ?
C6 C1' C2' C3' -55.7(19) . . . . ?
N1 C1' C2' N2 51.2(14) . . . . ?
C6 C1' C2' N2 -177.2(10) . . . . ?
C16 N2 C2' C1' 164.0(11) . . . . ?
Al1 N2 C2' C1' -32.8(14) . . . . ?
C16 N2 C2' C3' 41.1(14) . . . . ?
Al1 N2 C2' C3' -155.7(9) . . . . ?
C1' C2' C3' C4' 54.9(18) . . . . ?
N2 C2' C3' C4' 169.7(11) . . . . ?
C2' C3' C4' C5 -46.2(19) . . . . ?
C3 C4 C5 C6 -35.2(18) . . . . ?
C3' C4' C5 C6 39.8(17) . . . . ?
C2 C1 C6 C5 -46.6(16) . . . . ?
N1 C1 C6 C5 -163.0(8) . . . . ?
N1 C1' C6 C5 168.4(8) . . . . ?
C2' C1' C6 C5 45.5(17) . . . . ?
C4 C5 C6 C1 35.8(14) . . . . ?
C4' C5 C6 C1' -38.4(13) . . . . ?
C1' N1 C7 C8 174.6(8) . . . . ?
C1 N1 C7 C8 -159.5(7) . . . . ?
Al1 N1 C7 C8 7.4(8) . . . . ?
N1 C7 C8 C13 -177.1(6) . . . . ?
N1 C7 C8 C9 7.1(9) . . . . ?
Al1 O1 C9 C8 -20.9(9) . . . . ?
Al1 O1 C9 C10 161.6(5) . . . . ?
C13 C8 C9 O1 -177.5(6) . . . . ?
C7 C8 C9 O1 -1.7(9) . . . . ?
C13 C8 C9 C10 0.0(9) . . . . ?
C7 C8 C9 C10 175.8(5) . . . . ?
O1 C9 C10 C11 177.3(6) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
O1 C9 C10 C14 -2.9(9) . . . . ?
C8 C9 C10 C14 179.5(6) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C14 C10 C11 C12 -178.6(8) . . . . ?
C10 C11 C12 C13 -1.7(13) . . . . ?
C9 C8 C13 C12 -0.4(10) . . . . ?
C7 C8 C13 C12 -176.3(6) . . . . ?
C11 C12 C13 C8 1.3(11) . . . . ?
C11 C10 C14 C15 91.7(10) . . . . ?
C9 C10 C14 C15 -88.2(10) . . . . ?
C2 N2 C16 C17 -159.7(9) . . . . ?
C2' N2 C16 C17 159.4(8) . . . . ?
Al1 N2 C16 C17 -1.2(11) . . . . ?
N2 C16 C17 C18 -6.8(11) . . . . ?
N2 C16 C17 C22 174.1(6) . . . . ?
Al1 O2 C18 C17 13.2(10) . . . . ?
Al1 O2 C18 C19 -166.4(6) . . . . ?
C22 C17 C18 O2 -179.0(6) . . . . ?
C16 C17 C18 O2 2.0(10) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
C16 C17 C18 C19 -178.5(7) . . . . ?
O2 C18 C19 C20 178.2(8) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
O2 C18 C19 C23 -10.9(13) . . . . ?
C17 C18 C19 C23 169.6(8) . . . . ?
C18 C19 C20 C21 2.0(14) . . . . ?
C23 C19 C20 C21 -168.9(9) . . . . ?
C19 C20 C21 C22 -1.7(14) . . . . ?
C20 C21 C22 C17 0.7(11) . . . . ?
C18 C17 C22 C21 -0.1(10) . . . . ?
C16 C17 C22 C21 178.9(6) . . . . ?
C20 C19 C23 C24 -93.9(12) . . . . ?
C18 C19 C23 C24 95.5(11) . . . . ?
Al1 O3 C25 C27 -88.1(11) . . . . ?
Al1 O3 C25 C26 71.7(12) . . . . ?
