# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_221120f
_database_code_depnum_ccdc_archive 'CCDC 2244619'
loop_
_audit_author_name
_audit_author_address
'Zengping Peng'
;Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 Al N2 O3'
_chemical_formula_weight         462.55

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6431(11)
_cell_length_b                   10.8092(15)
_cell_length_c                   13.5182(16)
_cell_angle_alpha                102.572(3)
_cell_angle_beta                 96.872(2)
_cell_angle_gamma                102.262(3)
_cell_volume                     1323.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1876
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      22.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6578
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             4520
_reflns_number_gt                2026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1420P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4520
_refine_ls_number_parameters     316
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.3414
_refine_ls_wR_factor_gt          0.3120
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230210b
_database_code_depnum_ccdc_archive 'CCDC 2244620'
loop_
_audit_author_name
_audit_author_address
'Zengping Peng'
;Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 Al N2 O3'
_chemical_formula_weight         490.60

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6879(8)
_cell_length_b                   11.1191(11)
_cell_length_c                   14.2499(13)
_cell_angle_alpha                102.047(3)
_cell_angle_beta                 103.197(3)
_cell_angle_gamma                96.808(2)
_cell_volume                     1439.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1876
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      22.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6822
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4943
_reflns_number_gt                2846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²+2.9320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     336
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.3078
_refine_ls_wR_factor_gt          0.2835
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.060

