# Supplementary Information (SI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2446004'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 N O3'
_chemical_formula_sum            'C22 H27 N O3'
_chemical_formula_weight         353.44

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.9084(5)
_cell_length_b                   9.6525(7)
_cell_length_c                   22.6244(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1945.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9258
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      30.50
_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a


_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50541
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5941
_reflns_number_gt                5724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'

_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)+(0.0541P)²+0.2934P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(18)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5941
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
C1 C 0.53772(15) 0.50182(13) 0.23896(5) 0.0134(2) Uani 1 1 d . . . . .
H1 H 0.586652 0.460977 0.205973 0.016 Uiso 1 1 calc R U . . .
C2 C 0.38282(15) 0.48888(15) 0.24509(6) 0.0165(2) Uani 1 1 d . . . . .
H2 H 0.326726 0.438461 0.216589 0.020 Uiso 1 1 calc R U . . .
C3 C 0.31017(15) 0.54971(15) 0.29292(6) 0.0180(3) Uani 1 1 d . . . . .
H3 H 0.204604 0.540185 0.297250 0.022 Uiso 1 1 calc R U . . .
C4 C 0.39226(16) 0.62463(15) 0.33450(6) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.342651 0.667150 0.366945 0.022 Uiso 1 1 calc R U . . .
C5 C 0.54788(15) 0.63702(14) 0.32830(6) 0.0147(2) Uani 1 1 d . . . . .
H5 H 0.603627 0.688487 0.356573 0.018 Uiso 1 1 calc R U . . .
C6 C 0.62198(13) 0.57452(13) 0.28100(5) 0.0113(2) Uani 1 1 d . . . . .
C7 C 0.79301(13) 0.57507(13) 0.27869(5) 0.0104(2) Uani 1 1 d . . . . .
C8 C 0.84962(14) 0.57494(13) 0.21457(5) 0.0114(2) Uani 1 1 d . . . . .
C9 C 0.94421(15) 0.47445(14) 0.19070(6) 0.0156(2) Uani 1 1 d . . . . .
H9 H 0.974954 0.398133 0.214292 0.019 Uiso 1 1 calc R U . . .
C10 C 0.99425(17) 0.48515(15) 0.13221(6) 0.0198(3) Uani 1 1 d . . . . .
H10 H 1.058277 0.415787 0.116346 0.024 Uiso 1 1 calc R U . . .
C11 C 0.95105(17) 0.59621(16) 0.09730(6) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.985031 0.603013 0.057600 0.025 Uiso 1 1 calc R U . . .
C12 C 0.85741(16) 0.69782(16) 0.12085(6) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.828114 0.774714 0.097323 0.023 Uiso 1 1 calc R U . . .
C13 C 0.80682(15) 0.68664(14) 0.17883(6) 0.0154(2) Uani 1 1 d . . . . .
H13 H 0.742205 0.755880 0.194431 0.018 Uiso 1 1 calc R U . . .
C14 C 0.85723(14) 0.45052(13) 0.31484(5) 0.0113(2) Uani 1 1 d . . . . .
H14 H 0.967403 0.443473 0.306924 0.014 Uiso 1 1 calc R U . . .
C15 C 0.78506(15) 0.30880(13) 0.30266(6) 0.0148(2) Uani 1 1 d . . . . .
H15A H 0.861068 0.234142 0.304787 0.018 Uiso 1 1 calc R U . . .
H15B H 0.738058 0.307220 0.263016 0.018 Uiso 1 1 calc R U . . .
C16 C 0.66583(16) 0.29031(15) 0.35121(6) 0.0180(3) Uani 1 1 d . . . . .
H16A H 0.569250 0.332518 0.339199 0.022 Uiso 1 1 calc R U . . .
H16B H 0.649340 0.190936 0.359880 0.022 Uiso 1 1 calc R U . . .
C17 C 0.73155(16) 0.36510(16) 0.40495(6) 0.0177(3) Uani 1 1 d . . . . .
H17A H 0.651600 0.410983 0.428203 0.021 Uiso 1 1 calc R U . . .
H17B H 0.786295 0.299683 0.430860 0.021 Uiso 1 1 calc R U . . .
C18 C 0.93914(14) 0.53560(14) 0.41129(5) 0.0141(2) Uani 1 1 d . . . . .
C19 C 1.02498(15) 0.57525(15) 0.51268(6) 0.0169(2) Uani 1 1 d . . . . .
C20 C 1.0359(2) 0.73235(16) 0.50696(7) 0.0266(3) Uani 1 1 d . . . . .
H20A H 1.082039 0.756059 0.468961 0.040 Uiso 1 1 calc R U . . .
H20B H 1.097524 0.769193 0.539210 0.040 Uiso 1 1 calc R U . . .
H20C H 0.935102 0.772759 0.509027 0.040 Uiso 1 1 calc R U . . .
C21 C 1.17613(17) 0.50381(18) 0.50480(7) 0.0240(3) Uani 1 1 d . . . . .
H21A H 1.162402 0.403174 0.506684 0.036 Uiso 1 1 calc R U . . .
H21B H 1.244547 0.533252 0.536304 0.036 Uiso 1 1 calc R U . . .
H21C H 1.218681 0.529046 0.466330 0.036 Uiso 1 1 calc R U . . .
C22 C 0.95410(19) 0.53503(18) 0.57149(6) 0.0249(3) Uani 1 1 d . . . . .
H22A H 0.854307 0.577128 0.574617 0.037 Uiso 1 1 calc R U . . .
H22B H 1.017454 0.568100 0.603975 0.037 Uiso 1 1 calc R U . . .
H22C H 0.944937 0.433994 0.573733 0.037 Uiso 1 1 calc R U . . .
N1 N 0.83460(12) 0.46793(12) 0.37910(5) 0.0134(2) Uani 1 1 d . . . . .
O1 O 0.91737(11) 0.51743(12) 0.46954(4) 0.0179(2) Uani 1 1 d . . . . .
O2 O 0.84294(11) 0.70218(10) 0.30519(4) 0.01399(18) Uani 1 1 d . . . . .
H2A H 0.920970 0.687292 0.325039 0.021 Uiso 1 1 calc R U . . .
O3 O 1.04010(11) 0.60660(11) 0.38948(4) 0.0166(2) Uani 1 1 d . . . . .


_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
C1 C2 1.3925(18) . ?
C1 C6 1.4000(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.3909(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3986(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3947(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5245(16) . ?
C7 O2 1.4362(14) . ?
C7 C8 1.5357(16) . ?
C7 C14 1.5625(17) . ?
C8 C9 1.3938(18) . ?
C8 C13 1.4006(17) . ?
C9 C10 1.4002(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3912(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.4774(15) . ?
C14 C15 1.5365(17) . ?
C14 H14 1.0000 . ?
C15 C16 1.5383(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.4731(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O3 1.2337(16) . ?
C18 O1 1.3436(15) . ?
C18 N1 1.3506(16) . ?
C19 O1 1.4775(16) . ?
C19 C22 1.5232(19) . ?
C19 C21 1.523(2) . ?
C19 C20 1.525(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O2 H2A 0.8400 . ?

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
C2 C1 C6 120.57(12) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C3 C2 C1 120.05(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.00(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.79(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.60(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 118.97(11) . . ?
C5 C6 C7 119.85(11) . . ?
C1 C6 C7 120.95(11) . . ?
O2 C7 C6 107.35(10) . . ?
O2 C7 C8 107.05(9) . . ?
C6 C7 C8 111.14(10) . . ?
O2 C7 C14 108.99(9) . . ?
C6 C7 C14 110.20(10) . . ?
C8 C7 C14 111.94(10) . . ?
C9 C8 C13 118.46(11) . . ?
C9 C8 C7 124.41(11) . . ?
C13 C8 C7 117.08(11) . . ?
C8 C9 C10 120.49(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.48(13) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.50(12) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.00(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.05(12) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N1 C14 C15 102.75(10) . . ?
N1 C14 C7 112.19(10) . . ?
C15 C14 C7 115.97(10) . . ?
N1 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C7 C14 H14 108.5 . . ?
C14 C15 C16 105.32(10) . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C17 C16 C15 104.38(11) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
N1 C17 C16 103.93(10) . . ?
N1 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
N1 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
O3 C18 O1 124.75(12) . . ?
O3 C18 N1 123.76(12) . . ?
O1 C18 N1 111.48(11) . . ?
O1 C19 C22 102.23(11) . . ?
O1 C19 C21 108.98(11) . . ?
C22 C19 C21 110.69(12) . . ?
O1 C19 C20 111.16(12) . . ?
C22 C19 C20 110.73(13) . . ?
C21 C19 C20 112.58(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 N1 C17 122.79(11) . . ?
C18 N1 C14 119.44(10) . . ?
C17 N1 C14 113.52(10) . . ?
C18 O1 C19 120.33(10) . . ?
C7 O2 H2A 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
C6 C1 C2 C3 0.7(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C1 1.50(19) . . . . ?
C4 C5 C6 C7 -173.05(12) . . . . ?
C2 C1 C6 C5 -1.72(19) . . . . ?
C2 C1 C6 C7 172.77(12) . . . . ?
C5 C6 C7 O2 -33.32(15) . . . . ?
C1 C6 C7 O2 152.24(11) . . . . ?
C5 C6 C7 C8 -150.07(11) . . . . ?
C1 C6 C7 C8 35.49(16) . . . . ?
C5 C6 C7 C14 85.25(14) . . . . ?
C1 C6 C7 C14 -89.20(13) . . . . ?
O2 C7 C8 C9 120.76(13) . . . . ?
C6 C7 C8 C9 -122.31(13) . . . . ?
C14 C7 C8 C9 1.39(17) . . . . ?
O2 C7 C8 C13 -56.82(14) . . . . ?
C6 C7 C8 C13 60.11(14) . . . . ?
C14 C7 C8 C13 -176.19(11) . . . . ?
C13 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C9 C10 -177.88(12) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C9 C8 C13 C12 -0.1(2) . . . . ?
C7 C8 C13 C12 177.58(12) . . . . ?
O2 C7 C14 N1 47.76(13) . . . . ?
C6 C7 C14 N1 -69.80(12) . . . . ?
C8 C7 C14 N1 165.98(10) . . . . ?
O2 C7 C14 C15 165.39(10) . . . . ?
C6 C7 C14 C15 47.83(14) . . . . ?
C8 C7 C14 C15 -76.39(13) . . . . ?
N1 C14 C15 C16 26.49(12) . . . . ?
C7 C14 C15 C16 -96.26(12) . . . . ?
C14 C15 C16 C17 -32.47(13) . . . . ?
C15 C16 C17 N1 25.05(14) . . . . ?
O3 C18 N1 C17 169.16(13) . . . . ?
O1 C18 N1 C17 -11.85(18) . . . . ?
O3 C18 N1 C14 13.9(2) . . . . ?
O1 C18 N1 C14 -167.17(11) . . . . ?
C16 C17 N1 C18 -165.46(12) . . . . ?
C16 C17 N1 C14 -8.83(15) . . . . ?
C15 C14 N1 C18 146.38(12) . . . . ?
C7 C14 N1 C18 -88.37(14) . . . . ?
C15 C14 N1 C17 -11.10(14) . . . . ?
C7 C14 N1 C17 114.15(12) . . . . ?
O3 C18 O1 C19 -5.0(2) . . . . ?
N1 C18 O1 C19 176.06(12) . . . . ?
C22 C19 O1 C18 178.02(12) . . . . ?
C21 C19 O1 C18 -64.80(16) . . . . ?
C20 C19 O1 C18 59.84(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20A O3 0.98 2.34 2.9222(18) 117.6 . yes
C21 H21C O3 0.98 2.47 3.0430(18) 116.8 . yes
O2 H2A O3 0.84 1.96 2.7519(14) 155.8 . yes

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_AL3
_database_code_depnum_ccdc_archive 'CCDC 2446006'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 Al F2 N O3, C7 H8'


_chemical_formula_sum            'C31 H38 Al F2 N O3'
_chemical_formula_weight         537.60

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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   13.2631(7)
_cell_length_b                   7.2788(5)
_cell_length_c                   15.3502(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.335(2)
_cell_angle_gamma                90
_cell_volume                     1457.86(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)

_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.69
_exptl_crystal_description       block
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.972

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'




_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49752
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7501
_reflns_number_gt                7240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.994

_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (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)+(0.0644P)²+0.2285P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7501
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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 0.17400(4) 0.33833(7) 0.77633(3) 0.01797(12) Uani 1 1 d . . . . .
C1 C 0.11987(15) 0.6005(3) 0.53104(12) 0.0244(4) Uani 1 1 d . . . . .
H1 H 0.117117 0.709108 0.564867 0.029 Uiso 1 1 calc R U . . .
C2 C 0.04629(15) 0.5719(3) 0.45431(13) 0.0273(4) Uani 1 1 d . . . . .
H2 H -0.006608 0.659060 0.436131 0.033 Uiso 1 1 calc R U . . .
C3 C 0.05273(13) 0.4148(3) 0.40625(12) 0.0242(4) Uani 1 1 d . . . . .
C4 C 0.12769(14) 0.2834(3) 0.43010(12) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.130209 0.176122 0.395279 0.028 Uiso 1 1 calc R U . . .
C5 C 0.19949(13) 0.3132(2) 0.50684(11) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.251376 0.224009 0.524764 0.023 Uiso 1 1 calc R U . . .
C6 C 0.19694(12) 0.4718(2) 0.55831(11) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.27709(12) 0.4894(2) 0.64391(10) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.38560(12) 0.4683(2) 0.62321(10) 0.0153(3) Uani 1 1 d . . . . .
C9 C 0.41127(13) 0.5315(2) 0.54389(11) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.359445 0.582331 0.499659 0.021 Uiso 1 1 calc R U . . .
C10 C 0.51171(14) 0.5212(3) 0.52874(11) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.529157 0.565818 0.475203 0.024 Uiso 1 1 calc R U . . .
C11 C 0.58497(13) 0.4445(3) 0.59365(12) 0.0210(3) Uani 1 1 d . . . . .
C12 C 0.56313(13) 0.3793(2) 0.67256(12) 0.0213(3) Uani 1 1 d . . . . .
H12 H 0.615283 0.326839 0.715938 0.026 Uiso 1 1 calc R U . . .
C13 C 0.46230(13) 0.3924(2) 0.68709(11) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.445826 0.348941 0.741201 0.022 Uiso 1 1 calc R U . . .
C14 C 0.29895(15) 0.8507(3) 0.64455(11) 0.0235(3) Uani 1 1 d . . . . .
H14A H 0.292389 0.830031 0.580035 0.028 Uiso 1 1 calc R U . . .
H14B H 0.255399 0.956428 0.654376 0.028 Uiso 1 1 calc R U . . .
C15 C 0.41086(17) 0.8864(3) 0.68659(12) 0.0268(4) Uani 1 1 d . . . . .
H15A H 0.457773 0.815963 0.655715 0.032 Uiso 1 1 calc R U . . .
H15B H 0.427493 1.018669 0.684334 0.032 Uiso 1 1 calc R U . . .
C16 C 0.41949(14) 0.8214(3) 0.78240(11) 0.0234(4) Uani 1 1 d . . . . .
H16A H 0.486552 0.762038 0.803568 0.028 Uiso 1 1 calc R U . . .
H16B H 0.411087 0.925381 0.822082 0.028 Uiso 1 1 calc R U . . .
C17 C 0.26732(13) 0.6777(2) 0.69049(10) 0.0163(3) Uani 1 1 d . . . . .
H17 H 0.194713 0.692872 0.698818 0.020 Uiso 1 1 calc R U . . .
C18 C 0.30544(13) 0.6286(3) 0.85221(11) 0.0183(3) Uani 1 1 d . . . . .
C19 C 0.34220(15) 0.6437(3) 1.01543(12) 0.0272(4) Uani 1 1 d . . . . .
C20 C 0.34568(19) 0.4384(4) 1.03269(14) 0.0365(5) Uani 1 1 d . . . . .
H20A H 0.329700 0.414224 1.091533 0.055 Uiso 1 1 calc R U . . .
H20B H 0.295224 0.376683 0.987734 0.055 Uiso 1 1 calc R U . . .
H20C H 0.414348 0.391767 1.029964 0.055 Uiso 1 1 calc R U . . .
C21 C 0.23987(19) 0.7301(4) 1.02344(14) 0.0362(5) Uani 1 1 d . . . . .
H21A H 0.224140 0.703642 1.082151 0.054 Uiso 1 1 calc R U . . .
H21B H 0.243601 0.863379 1.015467 0.054 Uiso 1 1 calc R U . . .
H21C H 0.185915 0.679014 0.977854 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4309(2) 0.7375(5) 1.07558(14) 0.0477(7) Uani 1 1 d . . . . .
H22A H 0.423655 0.720581 1.137500 0.072 Uiso 1 1 calc R U . . .
H22B H 0.495693 0.683231 1.066169 0.072 Uiso 1 1 calc R U . . .
H22C H 0.430413 0.868965 1.061831 0.072 Uiso 1 1 calc R U . . .
C23 C 0.19818(16) 0.1135(3) 0.84769(14) 0.0284(4) Uani 1 1 d . . . . .
H23A H 0.149948 0.108417 0.889095 0.043 Uiso 1 1 calc R U . . .
H23B H 0.188135 0.006074 0.808641 0.043 Uiso 1 1 calc R U . . .
H23C H 0.268526 0.113941 0.880965 0.043 Uiso 1 1 calc R U . . .
C24 C 0.03072(14) 0.4097(3) 0.73496(14) 0.0289(4) Uani 1 1 d . . . . .
H24A H -0.007554 0.397553 0.783662 0.043 Uiso 1 1 calc R U . . .
H24B H 0.027926 0.537502 0.714625 0.043 Uiso 1 1 calc R U . . .
H24C H 0.000225 0.329590 0.685939 0.043 Uiso 1 1 calc R U . . .
N1 N 0.33488(11) 0.6883(2) 0.77846(9) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.36645(10) 0.6841(2) 0.92564(8) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.22788(10) 0.53019(19) 0.85309(8) 0.0199(2) Uani 1 1 d . . . . .
O3 O 0.26073(9) 0.34692(17) 0.70214(8) 0.0173(2) Uani 1 1 d . . . . .
F1 F -0.01923(9) 0.3874(2) 0.33176(8) 0.0329(3) Uani 1 1 d . . . . .
F2 F 0.68351(8) 0.43265(19) 0.57965(8) 0.0300(3) Uani 1 1 d . . . . .
C25 C 0.2093(2) 0.2166(4) 0.19101(19) 0.0415(5) Uani 1 1 d . . . . .
H25 H 0.212645 0.095050 0.169159 0.050 Uiso 1 1 calc R U . . .
C26 C 0.28894(18) 0.2838(4) 0.25450(17) 0.0406(6) Uani 1 1 d . . . . .
H26 H 0.346740 0.208350 0.275170 0.049 Uiso 1 1 calc R U . . .
C27 C 0.28458(18) 0.4591(4) 0.28766(15) 0.0380(5) Uani 1 1 d . . . . .
H27 H 0.339164 0.504640 0.330931 0.046 Uiso 1 1 calc R U . . .
C28 C 0.20066(19) 0.5677(4) 0.25763(17) 0.0383(5) Uani 1 1 d . . . . .
H28 H 0.196887 0.688153 0.280624 0.046 Uiso 1 1 calc R U . . .
C29 C 0.12132(17) 0.5014(4) 0.19367(17) 0.0364(5) Uani 1 1 d . . . . .
H29 H 0.063775 0.577559 0.173222 0.044 Uiso 1 1 calc R U . . .
C30 C 0.12488(17) 0.3263(4) 0.15936(16) 0.0380(5) Uani 1 1 d . . . . .
C31 C 0.0381(3) 0.2589(6) 0.0898(2) 0.0629(9) Uani 1 1 d . . . . .
H31A H 0.052485 0.133198 0.072747 0.094 Uiso 1 1 calc R U . . .
H31B H -0.025682 0.260549 0.113619 0.094 Uiso 1 1 calc R U . . .
H31C H 0.031023 0.339149 0.037811 0.094 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 1.7591(13) . ?
Al1 O2 1.8834(14) . ?
Al1 C24 1.963(2) . ?
Al1 C23 1.963(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.404(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 F1 1.366(2) . ?
C3 C4 1.381(3) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.540(2) . ?
C7 O3 1.4109(19) . ?
C7 C8 1.536(2) . ?
C7 C17 1.562(2) . ?
C8 C13 1.394(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 F2 1.365(2) . ?
C11 C12 1.379(3) . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.531(3) . ?
C14 C17 1.538(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N1 1.476(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.483(2) . ?
C17 H17 1.0000 . ?
C18 O2 1.256(2) . ?
C18 O1 1.327(2) . ?
C18 N1 1.335(2) . ?
C19 O1 1.500(2) . ?
C19 C20 1.517(4) . ?
C19 C22 1.520(3) . ?
C19 C21 1.521(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.390(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.504(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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 99.20(6) . . ?
O3 Al1 C24 119.26(8) . . ?
O2 Al1 C24 104.06(8) . . ?
O3 Al1 C23 109.30(8) . . ?
O2 Al1 C23 105.26(8) . . ?
C24 Al1 C23 116.93(10) . . ?
C6 C1 C2 120.93(18) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 118.29(17) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
F1 C3 C2 118.04(18) . . ?
F1 C3 C4 118.86(18) . . ?
C2 C3 C4 123.10(17) . . ?
C3 C4 C5 117.84(18) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C4 C5 C6 121.51(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.32(16) . . ?
C1 C6 C7 123.85(15) . . ?
C5 C6 C7 117.78(14) . . ?
O3 C7 C8 108.28(13) . . ?
O3 C7 C6 108.58(13) . . ?
C8 C7 C6 110.13(12) . . ?
O3 C7 C17 108.66(12) . . ?
C8 C7 C17 109.89(13) . . ?
C6 C7 C17 111.23(13) . . ?
C13 C8 C9 118.79(15) . . ?
C13 C8 C7 119.12(14) . . ?
C9 C8 C7 122.00(14) . . ?
C10 C9 C8 121.05(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.15(16) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
F2 C11 C10 118.85(16) . . ?
F2 C11 C12 118.33(16) . . ?
C10 C11 C12 122.82(16) . . ?
C11 C12 C13 118.32(16) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C8 C13 C12 120.85(16) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C17 105.62(14) . . ?
C15 C14 H14A 110.6 . . ?
C17 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C17 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 C14 104.63(14) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
N1 C16 C15 103.79(14) . . ?
N1 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
N1 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
N1 C17 C14 101.82(13) . . ?
N1 C17 C7 112.11(13) . . ?
C14 C17 C7 117.18(13) . . ?
N1 C17 H17 108.4 . . ?
C14 C17 H17 108.4 . . ?
C7 C17 H17 108.4 . . ?
O2 C18 O1 122.71(15) . . ?
O2 C18 N1 124.04(16) . . ?
O1 C18 N1 113.26(15) . . ?
O1 C19 C20 110.40(17) . . ?
O1 C19 C22 101.56(16) . . ?
C20 C19 C22 109.9(2) . . ?
O1 C19 C21 109.57(16) . . ?
C20 C19 C21 113.13(19) . . ?
C22 C19 C21 111.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 N1 C16 121.00(14) . . ?
C18 N1 C17 122.32(14) . . ?
C16 N1 C17 113.73(13) . . ?
C18 O1 C19 121.51(14) . . ?
C18 O2 Al1 129.49(12) . . ?
C7 O3 Al1 128.98(10) . . ?
C30 C25 C26 120.4(3) . . ?
C30 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 118.5(2) . . ?
C29 C30 C31 119.8(3) . . ?
C25 C30 C31 121.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C6 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 F1 179.84(17) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
F1 C3 C4 C5 -179.25(16) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C1 C6 C7 -177.00(17) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4 C5 C6 C7 177.78(15) . . . . ?
C1 C6 C7 O3 113.88(18) . . . . ?
C5 C6 C7 O3 -63.46(18) . . . . ?
C1 C6 C7 C8 -127.72(18) . . . . ?
C5 C6 C7 C8 54.94(19) . . . . ?
C1 C6 C7 C17 -5.6(2) . . . . ?
C5 C6 C7 C17 177.02(15) . . . . ?
O3 C7 C8 C13 -30.6(2) . . . . ?
C6 C7 C8 C13 -149.21(15) . . . . ?
C17 C7 C8 C13 87.92(18) . . . . ?
O3 C7 C8 C9 152.73(15) . . . . ?
C6 C7 C8 C9 34.1(2) . . . . ?
C17 C7 C8 C9 -88.72(18) . . . . ?
C13 C8 C9 C10 -0.7(2) . . . . ?
C7 C8 C9 C10 176.00(15) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 F2 179.69(15) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
F2 C11 C12 C13 179.67(16) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C9 C8 C13 C12 0.0(2) . . . . ?
C7 C8 C13 C12 -176.76(15) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C17 C14 C15 C16 -32.90(18) . . . . ?
C14 C15 C16 N1 23.53(19) . . . . ?
C15 C14 C17 N1 28.31(17) . . . . ?
C15 C14 C17 C7 -94.35(17) . . . . ?
O3 C7 C17 N1 53.45(17) . . . . ?
C8 C7 C17 N1 -64.86(16) . . . . ?
C6 C7 C17 N1 172.92(13) . . . . ?
O3 C7 C17 C14 170.66(14) . . . . ?
C8 C7 C17 C14 52.34(18) . . . . ?
C6 C7 C17 C14 -69.87(18) . . . . ?
O2 C18 N1 C16 172.59(17) . . . . ?
O1 C18 N1 C16 -7.2(2) . . . . ?
O2 C18 N1 C17 13.3(3) . . . . ?
O1 C18 N1 C17 -166.56(15) . . . . ?
C15 C16 N1 C18 -166.86(16) . . . . ?
C15 C16 N1 C17 -5.9(2) . . . . ?
C14 C17 N1 C18 146.69(16) . . . . ?
C7 C17 N1 C18 -87.24(19) . . . . ?
C14 C17 N1 C16 -14.00(18) . . . . ?
C7 C17 N1 C16 112.07(16) . . . . ?
O2 C18 O1 C19 -4.5(3) . . . . ?
N1 C18 O1 C19 175.29(16) . . . . ?
C20 C19 O1 C18 64.9(2) . . . . ?
C22 C19 O1 C18 -178.6(2) . . . . ?
C21 C19 O1 C18 -60.3(3) . . . . ?
O1 C18 O2 Al1 -142.98(15) . . . . ?
N1 C18 O2 Al1 37.2(3) . . . . ?
O3 Al1 O2 C18 -2.44(16) . . . . ?
C24 Al1 O2 C18 -125.88(16) . . . . ?
C23 Al1 O2 C18 110.60(16) . . . . ?
C8 C7 O3 Al1 156.86(11) . . . . ?
C6 C7 O3 Al1 -83.58(15) . . . . ?
C17 C7 O3 Al1 37.53(18) . . . . ?
O2 Al1 O3 C7 -64.26(14) . . . . ?
C24 Al1 O3 C7 47.64(16) . . . . ?
C23 Al1 O3 C7 -174.09(14) . . . . ?
C30 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C28 C29 C30 C31 -179.6(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C26 C25 C30 C31 179.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14A F2 0.99 2.64 3.541(2) 152.1 2_656 yes
C20 H20B O2 0.98 2.38 2.990(2) 119.9 . yes
C21 H21C O2 0.98 2.35 2.972(3) 120.5 . yes
C14 H14A F2 0.99 2.64 3.541(2) 152.1 2_656 yes
C20 H20B O2 0.98 2.38 2.990(2) 119.9 . yes
C21 H21C O2 0.98 2.35 2.972(3) 120.5 . yes

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_DAL1
_database_code_depnum_ccdc_archive 'CCDC 2446007'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 Al N O3, C7 H8 '

_chemical_formula_sum            'C31 H40 Al N O3'
_chemical_formula_weight         501.62

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.4226(4)
_cell_length_b                   14.8275(5)
_cell_length_c                   20.4148(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2852.23(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.28
_exptl_crystal_description       block
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65234
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5306
_reflns_number_gt                5025
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'


_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)+(0.0404P)²+1.1410P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     359
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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 0.85434(8) 0.55765(5) 0.86116(4) 0.01768(17) Uani 1 1 d . . . . .
C1 C 0.4383(3) 0.65132(17) 0.89709(12) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.404760 0.594768 0.881643 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3762(3) 0.69059(18) 0.95184(13) 0.0233(6) Uani 1 1 d . . . . .
H2 H 0.300706 0.660355 0.973494 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4224(3) 0.77273(18) 0.97525(12) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.378585 0.799300 1.012459 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5339(3) 0.81621(17) 0.94370(12) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.566645 0.872827 0.959393 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5974(3) 0.77712(17) 0.88939(13) 0.0198(5) Uani 1 1 d . . . . .
H5 H 0.674499 0.806932 0.868633 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5497(3) 0.69438(15) 0.86464(12) 0.0158(5) Uani 1 1 d . . . . .
C7 C 0.6280(2) 0.65753(15) 0.80391(11) 0.0150(5) Uani 1 1 d . . . . .
C8 C 0.6132(3) 0.72350(16) 0.74637(12) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.7181(3) 0.72757(19) 0.69879(14) 0.0256(6) Uani 1 1 d . . . . .
H9 H 0.801820 0.692496 0.703789 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7027(3) 0.7819(2) 0.64415(15) 0.0359(7) Uani 1 1 d . . . . .
H10 H 0.776269 0.784385 0.612370 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5806(4) 0.83300(19) 0.63542(15) 0.0360(7) Uani 1 1 d . . . . .
H11 H 0.569781 0.869910 0.597703 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4751(3) 0.82942(18) 0.68219(14) 0.0281(6) Uani 1 1 d . . . . .
H12 H 0.390532 0.863307 0.676272 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4917(3) 0.77660(17) 0.73794(13) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.419876 0.776526 0.770604 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5675(2) 0.56275(16) 0.78343(11) 0.0154(5) Uani 1 1 d . . . . .
H14 H 0.568565 0.522317 0.822634 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4174(3) 0.56066(18) 0.75298(12) 0.0198(5) Uani 1 1 d . . . . .
H15A H 0.366517 0.505090 0.766093 0.024 Uiso 1 1 calc R U . . .
H15B H 0.361451 0.613538 0.767490 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4392(3) 0.56288(18) 0.67874(13) 0.0231(5) Uani 1 1 d . . . . .
H16A H 0.359404 0.533066 0.655829 0.028 Uiso 1 1 calc R U . . .
H16B H 0.447352 0.625738 0.662814 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5776(3) 0.51142(17) 0.66773(13) 0.0221(6) Uani 1 1 d . . . . .
H17A H 0.558729 0.447291 0.657433 0.026 Uiso 1 1 calc R U . . .
H17B H 0.632989 0.538453 0.631491 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7698(3) 0.47210(16) 0.74316(12) 0.0169(5) Uani 1 1 d . . . . .
C19 C 0.9454(3) 0.36758(18) 0.69479(13) 0.0251(6) Uani 1 1 d . . . . .
C20 C 0.9506(3) 0.3308(2) 0.62540(15) 0.0342(7) Uani 1 1 d . . . . .
H20A H 1.032266 0.290354 0.620851 0.051 Uiso 1 1 calc R U . . .
H20B H 0.863082 0.297352 0.616210 0.051 Uiso 1 1 calc R U . . .
H20C H 0.959698 0.380871 0.594374 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9225(3) 0.29194(19) 0.74391(16) 0.0325(7) Uani 1 1 d . . . . .
H21A H 1.007220 0.253682 0.745517 0.049 Uiso 1 1 calc R U . . .
H21B H 0.904899 0.317727 0.787361 0.049 Uiso 1 1 calc R U . . .
H21C H 0.840539 0.255640 0.730535 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0754(3) 0.4241(2) 0.71002(16) 0.0325(7) Uani 1 1 d . . . . .
H22A H 1.159348 0.385161 0.711772 0.049 Uiso 1 1 calc R U . . .
H22B H 1.088171 0.469654 0.675719 0.049 Uiso 1 1 calc R U . . .
H22C H 1.062760 0.454099 0.752400 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0609(3) 0.57588(18) 0.86444(15) 0.0278(6) Uani 1 1 d . . . . .
H23A H 1.105186 0.525425 0.887748 0.042 Uiso 1 1 calc R U . . .
H23B H 1.098550 0.578974 0.819755 0.042 Uiso 1 1 calc R U . . .
H23C H 1.081845 0.632330 0.887459 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7607(3) 0.5111(2) 0.94062(14) 0.0305(6) Uani 1 1 d . . . . .
H24A H 0.816988 0.461424 0.958827 0.046 Uiso 1 1 calc R U . . .
H24B H 0.753041 0.559458 0.973113 0.046 Uiso 1 1 calc R U . . .
H24C H 0.665691 0.489102 0.929426 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6540(2) 0.52032(13) 0.73077(10) 0.0172(4) Uani 1 1 d . . . . .
O1 O 0.81607(18) 0.42660(12) 0.69197(9) 0.0220(4) Uani 1 1 d . . . . .
O2 O 0.82906(18) 0.46725(11) 0.79850(8) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.77281(17) 0.64758(11) 0.81949(8) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.6053(5) 0.8771(3) 0.4422(2) 0.0400(16) Uani 0.607(7) 1 d DG U P A 1
C26 C 0.6779(8) 0.7963(3) 0.4342(2) 0.061(3) Uani 0.607(7) 1 d G U P A 1
H26 H 0.633039 0.746777 0.413072 0.073 Uiso 0.607(7) 1 calc R U P A 1
C27 C 0.8163(8) 0.7878(4) 0.4570(3) 0.078(3) Uani 0.607(7) 1 d G U P A 1
H27 H 0.865913 0.732542 0.451522 0.094 Uiso 0.607(7) 1 calc R U P A 1
C28 C 0.8820(5) 0.8602(5) 0.4878(3) 0.082(4) Uani 0.607(7) 1 d G U P A 1
H28 H 0.976525 0.854410 0.503455 0.099 Uiso 0.607(7) 1 calc R U P A 1
C29 C 0.8094(6) 0.9410(4) 0.4959(2) 0.064(3) Uani 0.607(7) 1 d G U P A 1
H29 H 0.854264 0.990514 0.516938 0.077 Uiso 0.607(7) 1 calc R U P A 1
C30 C 0.6710(5) 0.9495(2) 0.4730(2) 0.036(2) Uani 0.607(7) 1 d G U P A 1
H30 H 0.621389 1.004751 0.478488 0.043 Uiso 0.607(7) 1 calc R U P A 1
C31 C 0.4531(11) 0.8888(8) 0.4178(5) 0.086(4) Uani 0.607(7) 1 d D U P A 1
H31A H 0.420262 0.949949 0.427842 0.129 Uiso 0.607(7) 1 calc R U P A 1
H31B H 0.449991 0.879064 0.370343 0.129 Uiso 0.607(7) 1 calc R U P A 1
H31C H 0.391452 0.844822 0.439600 0.129 Uiso 0.607(7) 1 calc R U P A 1
C25' C 0.7935(8) 0.8700(5) 0.4711(3) 0.040(2) Uani 0.393(7) 1 d DG U P A 2
C26' C 0.7259(8) 0.8034(4) 0.4348(4) 0.042(3) Uani 0.393(7) 1 d G U P A 2
H26' H 0.776082 0.750555 0.422415 0.050 Uiso 0.393(7) 1 calc R U P A 2
C27' C 0.5848(8) 0.8142(5) 0.4165(4) 0.070(4) Uani 0.393(7) 1 d G U P A 2
H27' H 0.538557 0.768713 0.391669 0.084 Uiso 0.393(7) 1 calc R U P A 2
C28' C 0.5113(8) 0.8916(6) 0.4346(4) 0.053(3) Uani 0.393(7) 1 d G U P A 2
H28' H 0.414898 0.898994 0.422114 0.064 Uiso 0.393(7) 1 calc R U P A 2
C29' C 0.5790(10) 0.9582(4) 0.4709(3) 0.049(3) Uani 0.393(7) 1 d G U P A 2
H29' H 0.528763 1.011116 0.483306 0.059 Uiso 0.393(7) 1 calc R U P A 2
C30' C 0.7201(10) 0.9474(4) 0.4892(3) 0.036(2) Uani 0.393(7) 1 d G U P A 2
H30' H 0.766287 0.992959 0.514053 0.043 Uiso 0.393(7) 1 calc R U P A 2
C31' C 0.9457(13) 0.8610(11) 0.4909(8) 0.058(4) Uani 0.393(7) 1 d D U P A 2
H31D H 0.974405 0.914210 0.516058 0.087 Uiso 0.393(7) 1 calc R U P A 2
H31E H 0.957408 0.806852 0.517915 0.087 Uiso 0.393(7) 1 calc R U P A 2
H31F H 1.005051 0.855885 0.451633 0.087 Uiso 0.393(7) 1 calc R U P A 2


_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 1.7584(18) . ?
Al1 O2 1.8681(18) . ?
Al1 C23 1.966(3) . ?
Al1 C24 1.971(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.395(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.543(3) . ?
C7 O3 1.408(3) . ?
C7 C8 1.535(3) . ?
C7 C14 1.573(3) . ?
C8 C9 1.387(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.488(3) . ?
C14 C15 1.545(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.530(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.480(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.262(3) . ?
C18 O1 1.318(3) . ?
C18 N1 1.329(3) . ?
C19 O1 1.501(3) . ?
C19 C22 1.517(4) . ?
C19 C20 1.519(4) . ?
C19 C21 1.520(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C31 1.528(10) . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C25' C31' 1.496(13) . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9500 . ?
C27' C28' 1.3900 . ?
C27' H27' 0.9500 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C30' H30' 0.9500 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?

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 99.04(8) . . ?
O3 Al1 C23 110.16(11) . . ?
O2 Al1 C23 104.37(10) . . ?
O3 Al1 C24 117.93(11) . . ?
O2 Al1 C24 104.77(11) . . ?
C23 Al1 C24 117.58(13) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C7 125.4(2) . . ?
C5 C6 C7 116.5(2) . . ?
O3 C7 C8 109.12(19) . . ?
O3 C7 C6 108.61(18) . . ?
C8 C7 C6 110.23(19) . . ?
O3 C7 C14 108.52(18) . . ?
C8 C7 C14 109.44(19) . . ?
C6 C7 C14 110.88(18) . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C7 119.9(2) . . ?
C13 C8 C7 121.8(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N1 C14 C15 101.66(18) . . ?
N1 C14 C7 111.78(19) . . ?
C15 C14 C7 117.17(19) . . ?
N1 C14 H14 108.6 . . ?
C15 C14 H14 108.6 . . ?
C7 C14 H14 108.6 . . ?
C16 C15 C14 105.9(2) . . ?
C16 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 104.5(2) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
N1 C17 C16 104.0(2) . . ?
N1 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
N1 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
O2 C18 O1 122.3(2) . . ?
O2 C18 N1 124.4(2) . . ?
O1 C18 N1 113.3(2) . . ?
O1 C19 C22 109.9(2) . . ?
O1 C19 C20 101.5(2) . . ?
C22 C19 C20 111.3(2) . . ?
O1 C19 C21 109.9(2) . . ?
C22 C19 C21 112.8(2) . . ?
C20 C19 C21 110.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 N1 C17 121.1(2) . . ?
C18 N1 C14 122.6(2) . . ?
C17 N1 C14 113.56(19) . . ?
C18 O1 C19 122.45(19) . . ?
C18 O2 Al1 128.93(16) . . ?
C7 O3 Al1 127.72(15) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C31 121.4(6) . . ?
C30 C25 C31 118.6(6) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26' C25' C30' 120.0 . . ?
C26' C25' C31' 121.3(8) . . ?
C30' C25' C31' 118.7(8) . . ?
C25' C26' C27' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C28' C27' C26' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C25' C30' H30' 120.0 . . ?
C25' C31' H31D 109.5 . . ?
C25' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C25' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 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
C6 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 C6 C7 179.5(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C1 C6 C7 O3 -120.2(2) . . . . ?
C5 C6 C7 O3 58.5(3) . . . . ?
C1 C6 C7 C8 120.3(3) . . . . ?
C5 C6 C7 C8 -61.0(3) . . . . ?
C1 C6 C7 C14 -1.0(3) . . . . ?
C5 C6 C7 C14 177.7(2) . . . . ?
O3 C7 C8 C9 32.5(3) . . . . ?
C6 C7 C8 C9 151.7(2) . . . . ?
C14 C7 C8 C9 -86.1(3) . . . . ?
O3 C7 C8 C13 -151.6(2) . . . . ?
C6 C7 C8 C13 -32.4(3) . . . . ?
C14 C7 C8 C13 89.8(3) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C10 175.5(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 C8 -2.4(4) . . . . ?
C9 C8 C13 C12 2.2(4) . . . . ?
C7 C8 C13 C12 -173.9(2) . . . . ?
O3 C7 C14 N1 -53.1(2) . . . . ?
C8 C7 C14 N1 65.9(2) . . . . ?
C6 C7 C14 N1 -172.26(18) . . . . ?
O3 C7 C14 C15 -169.78(19) . . . . ?
C8 C7 C14 C15 -50.8(3) . . . . ?
C6 C7 C14 C15 71.0(3) . . . . ?
N1 C14 C15 C16 -27.5(2) . . . . ?
C7 C14 C15 C16 94.7(2) . . . . ?
C14 C15 C16 C17 33.0(3) . . . . ?
C15 C16 C17 N1 -24.5(3) . . . . ?
O2 C18 N1 C17 -170.2(2) . . . . ?
O1 C18 N1 C17 7.9(3) . . . . ?
O2 C18 N1 C14 -10.0(4) . . . . ?
O1 C18 N1 C14 168.1(2) . . . . ?
C16 C17 N1 C18 169.4(2) . . . . ?
C16 C17 N1 C14 7.6(3) . . . . ?
C15 C14 N1 C18 -149.2(2) . . . . ?
C7 C14 N1 C18 85.0(3) . . . . ?
C15 C14 N1 C17 12.3(2) . . . . ?
C7 C14 N1 C17 -113.4(2) . . . . ?
O2 C18 O1 C19 -1.9(3) . . . . ?
N1 C18 O1 C19 -180.0(2) . . . . ?
C22 C19 O1 C18 -62.9(3) . . . . ?
C20 C19 O1 C18 179.1(2) . . . . ?
C21 C19 O1 C18 61.8(3) . . . . ?
O1 C18 O2 Al1 144.04(18) . . . . ?
N1 C18 O2 Al1 -38.1(3) . . . . ?
O3 Al1 O2 C18 -0.2(2) . . . . ?
C23 Al1 O2 C18 -113.9(2) . . . . ?
C24 Al1 O2 C18 122.0(2) . . . . ?
C8 C7 O3 Al1 -157.97(15) . . . . ?
C6 C7 O3 Al1 81.8(2) . . . . ?
C14 C7 O3 Al1 -38.8(3) . . . . ?
O2 Al1 O3 C7 67.5(2) . . . . ?
C23 Al1 O3 C7 176.52(19) . . . . ?
C24 Al1 O3 C7 -44.6(2) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31 C25 C26 C27 -179.9(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C31 C25 C30 C29 179.9(6) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C31' C25' C26' C27' -179.3(10) . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
C26' C25' C30' C29' 0.0 . . . . ?
C31' C25' C30' C29' 179.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B O2 0.98 2.34 2.962(3) 120.6 . yes
C22 H22C O2 0.98 2.40 3.010(3) 119.6 . yes

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_AL1
_database_code_depnum_ccdc_archive 'CCDC 2446005'
loop_
_audit_author_name
_audit_author_address
'Dr. P K Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H32 Al N O3), C4 H8 O'

_chemical_formula_sum            'C52 H72 Al2 N2 O7'
_chemical_formula_weight         891.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   9.466(2)
_cell_length_b                   9.466(2)
_cell_length_c                   49.901(10)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     3872.6(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)

_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      23.62
_exptl_crystal_description       block
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;



_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90594
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4816
_reflns_number_gt                4512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'


_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.7819P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4816
_refine_ls_number_parameters     308
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.001
_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 0.65842(13) 0.03200(15) 0.40401(2) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.9332(6) 0.0887(7) 0.46379(9) 0.0485(14) Uani 1 1 d . . . . .
H1 H 0.827127 0.027038 0.471284 0.058 Uiso 1 1 calc R U . . .
C2 C 1.0457(7) 0.0366(9) 0.46765(11) 0.0648(17) Uani 1 1 d . . . . .
H2 H 1.015085 -0.060740 0.477377 0.078 Uiso 1 1 calc R U . . .
C3 C 1.1986(8) 0.1243(11) 0.45758(13) 0.080(2) Uani 1 1 d . . . . .
H3 H 1.274780 0.088341 0.460420 0.096 Uiso 1 1 calc R U . . .
C4 C 1.2441(6) 0.2639(11) 0.44341(12) 0.074(2) Uani 1 1 d . . . . .
H4 H 1.351924 0.324606 0.436533 0.089 Uiso 1 1 calc R U . . .
C5 C 1.1311(6) 0.3190(8) 0.43885(10) 0.0629(18) Uani 1 1 d . . . . .
H5 H 1.163127 0.415959 0.428890 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9728(5) 0.2301(7) 0.44909(8) 0.0440(13) Uani 1 1 d . . . . .
C7 C 0.8341(5) 0.2686(5) 0.44433(7) 0.0313(9) Uani 1 1 d . . . . .
C8 C 0.7894(4) 0.3235(5) 0.47052(7) 0.0265(8) Uani 1 1 d . . . . .
C9 C 0.9026(5) 0.4038(6) 0.49091(7) 0.0357(10) Uani 1 1 d . . . . .
H9 H 1.009935 0.420734 0.489287 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8594(5) 0.4596(5) 0.51370(8) 0.0389(10) Uani 1 1 d . . . . .
H10 H 0.938403 0.517040 0.527204 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7031(6) 0.4316(6) 0.51662(8) 0.0380(10) Uani 1 1 d . . . . .
H11 H 0.673715 0.468728 0.532187 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5884(5) 0.3490(5) 0.49679(8) 0.0364(10) Uani 1 1 d . . . . .
H12 H 0.480120 0.328974 0.498781 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6319(5) 0.2956(5) 0.47405(7) 0.0261(8) Uani 1 1 d . . . . .
H13 H 0.552356 0.238845 0.460583 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8800(5) 0.3998(6) 0.42255(8) 0.0428(12) Uani 1 1 d . . . . .
H14 H 0.925706 0.370341 0.406846 0.051 Uiso 1 1 calc R U . . .
C15 C 1.0013(7) 0.5778(7) 0.43041(10) 0.0667(18) Uani 1 1 d . . . . .
H15A H 1.070243 0.581702 0.445626 0.080 Uiso 1 1 calc R U . . .
H15B H 1.072707 0.637837 0.415097 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8964(8) 0.6508(6) 0.43830(11) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.955989 0.770192 0.435332 0.087 Uiso 1 1 calc R U . . .
H16B H 0.865040 0.629102 0.457424 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7455(8) 0.5676(6) 0.42033(10) 0.0586(15) Uani 1 1 d . . . . .
H17A H 0.646448 0.548695 0.430069 0.070 Uiso 1 1 calc R U . . .
H17B H 0.759044 0.633467 0.404112 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6325(5) 0.3127(5) 0.39485(7) 0.0313(9) Uani 1 1 d . . . . .
C19 C 0.4062(6) 0.2746(7) 0.36533(8) 0.0460(12) Uani 1 1 d . . . . .
C20 C 0.4946(9) 0.2920(11) 0.33915(9) 0.084(2) Uani 1 1 d . . . . .
H20A H 0.414601 0.236063 0.324866 0.127 Uiso 1 1 calc R U . . .
H20B H 0.561878 0.407917 0.334661 0.127 Uiso 1 1 calc R U . . .
H20C H 0.564306 0.243400 0.340977 0.127 Uiso 1 1 calc R U . . .
C21 C 0.3169(8) 0.3718(8) 0.36475(11) 0.0671(16) Uani 1 1 d . . . . .
H21A H 0.230744 0.325760 0.351153 0.101 Uiso 1 1 calc R U . . .
H21B H 0.268438 0.365962 0.382358 0.101 Uiso 1 1 calc R U . . .
H21C H 0.394379 0.485921 0.360368 0.101 Uiso 1 1 calc R U . . .
C22 C 0.2905(6) 0.1010(7) 0.37346(13) 0.0619(16) Uani 1 1 d . . . . .
H22A H 0.209816 0.046051 0.359230 0.093 Uiso 1 1 calc R U . . .
H22B H 0.351652 0.044018 0.376377 0.093 Uiso 1 1 calc R U . . .
H22C H 0.234591 0.099976 0.390050 0.093 Uiso 1 1 calc R U . . .
C23 C 0.4462(5) -0.1698(5) 0.40477(8) 0.0416(11) Uani 1 1 d . . . . .
H23A H 0.423913 -0.222503 0.387159 0.062 Uiso 1 1 calc R U . . .
H23B H 0.448046 -0.243672 0.418353 0.062 Uiso 1 1 calc R U . . .
H23C H 0.360675 -0.144115 0.409184 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8396(5) 0.0224(6) 0.38619(8) 0.0401(11) Uani 1 1 d . . . . .
H24A H 0.802706 -0.031765 0.368789 0.060 Uiso 1 1 calc R U . . .
H24B H 0.930917 0.133389 0.383532 0.060 Uiso 1 1 calc R U . . .
H24C H 0.875002 -0.039066 0.397415 0.060 Uiso 1 1 calc R U . . .
N1 N 0.7371(5) 0.4113(4) 0.41334(6) 0.0387(9) Uani 1 1 d . . . . .
O1 O 0.5301(4) 0.3606(4) 0.38672(5) 0.0398(7) Uani 1 1 d . . . . .
O2 O 0.6319(3) 0.1893(3) 0.38527(5) 0.0279(6) Uani 1 1 d . . . . .
O3 O 0.6961(3) 0.1243(3) 0.43562(4) 0.0259(6) Uani 1 1 d . . . . .
O4 O 0.8964(9) 0.5432(9) 0.35934(13) 0.0522(18) Uani 0.5 1 d D U P A -1
C25 C 0.977(4) 0.462(3) 0.3482(7) 0.056(6) Uani 0.5 1 d D U P A -1
H25A H 0.907797 0.342177 0.349991 0.067 Uiso 0.5 1 calc R U P A -1
H25B H 1.082443 0.497724 0.357240 0.067 Uiso 0.5 1 calc R U P A -1
C26 C 1.002(3) 0.513(3) 0.3188(6) 0.044(5) Uani 0.5 1 d D U P A -1
H26A H 1.104976 0.524237 0.312024 0.052 Uiso 0.5 1 calc R U P A -1
H26B H 0.910611 0.431294 0.307766 0.052 Uiso 0.5 1 calc R U P A -1
C27 C 1.0074(19) 0.6761(17) 0.3175(4) 0.061(4) Uani 0.5 1 d D U P A -1
H27A H 1.121106 0.767874 0.316540 0.073 Uiso 0.5 1 calc R U P A -1
H27B H 0.945557 0.681434 0.301875 0.073 Uiso 0.5 1 calc R U P A -1
C28 C 0.930(3) 0.677(2) 0.3427(4) 0.091(6) Uani 0.5 1 d D U P A -1
H28A H 1.001754 0.779272 0.352453 0.109 Uiso 0.5 1 calc R U P A -1
H28B H 0.826244 0.675037 0.338798 0.109 Uiso 0.5 1 calc R U P A -1


_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 1.751(3) . ?
Al1 O2 1.879(3) . ?
Al1 C23 1.962(4) . ?
Al1 C24 1.973(4) . ?
C1 C2 1.392(7) . ?
C1 C6 1.403(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.547(7) . ?
C7 O3 1.406(5) . ?
C7 C14 1.540(6) . ?
C7 C8 1.542(5) . ?
C8 C13 1.389(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.398(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 N1 1.484(6) . ?
C14 C15 1.541(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.518(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N1 1.483(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.259(5) . ?
C18 O1 1.323(5) . ?
C18 N1 1.334(5) . ?
C19 O1 1.491(6) . ?
C19 C22 1.505(8) . ?
C19 C20 1.515(6) . ?
C19 C21 1.529(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O4 C28 1.410(17) . ?
O4 C25 1.44(2) . ?
C25 C26 1.529(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.462(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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 97.32(13) . . ?
O3 Al1 C23 108.80(16) . . ?
O2 Al1 C23 107.70(18) . . ?
O3 Al1 C24 117.63(16) . . ?
O2 Al1 C24 106.01(17) . . ?
C23 Al1 C24 117.0(2) . . ?
C2 C1 C6 121.5(5) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 117.4(5) . . ?
C5 C6 C7 125.6(5) . . ?
C1 C6 C7 116.9(4) . . ?
O3 C7 C14 108.4(3) . . ?
O3 C7 C8 108.1(3) . . ?
C14 C7 C8 109.9(4) . . ?
O3 C7 C6 107.7(4) . . ?
C14 C7 C6 111.6(4) . . ?
C8 C7 C6 111.0(3) . . ?
C13 C8 C9 118.0(4) . . ?
C13 C8 C7 119.5(3) . . ?
C9 C8 C7 122.4(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
N1 C14 C7 112.2(3) . . ?
N1 C14 C15 101.9(5) . . ?
C7 C14 C15 117.2(4) . . ?
N1 C14 H14 108.4 . . ?
C7 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C16 C15 C14 105.3(4) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 105.6(5) . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
N1 C17 C16 102.8(5) . . ?
N1 C17 H17A 111.2 . . ?
C16 C17 H17A 111.2 . . ?
N1 C17 H17B 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
O2 C18 O1 122.5(4) . . ?
O2 C18 N1 124.7(4) . . ?
O1 C18 N1 112.7(4) . . ?
O1 C19 C22 110.3(4) . . ?
O1 C19 C20 108.5(4) . . ?
C22 C19 C20 114.3(5) . . ?
O1 C19 C21 101.9(4) . . ?
C22 C19 C21 110.0(4) . . ?
C20 C19 C21 111.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Al1 C23 H23A 109.5 . . ?
Al1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Al1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 N1 C17 120.8(4) . . ?
C18 N1 C14 123.2(4) . . ?
C17 N1 C14 113.8(4) . . ?
C18 O1 C19 122.9(3) . . ?
C18 O2 Al1 127.3(2) . . ?
C7 O3 Al1 128.4(2) . . ?
C28 O4 C25 108.2(14) . . ?
O4 C25 C26 104(2) . . ?
O4 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
O4 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C25 106.7(19) . . ?
C27 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C28 C27 C26 101.8(16) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
O4 C28 C27 112.9(17) . . ?
O4 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
O4 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?

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
C6 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -176.0(4) . . . . ?
C2 C1 C6 C5 -1.2(6) . . . . ?
C2 C1 C6 C7 175.5(4) . . . . ?
C5 C6 C7 O3 129.3(4) . . . . ?
C1 C6 C7 O3 -47.1(4) . . . . ?
C5 C6 C7 C14 10.4(6) . . . . ?
C1 C6 C7 C14 -166.0(3) . . . . ?
C5 C6 C7 C8 -112.5(4) . . . . ?
C1 C6 C7 C8 71.0(5) . . . . ?
O3 C7 C8 C13 -34.0(5) . . . . ?
C14 C7 C8 C13 84.2(4) . . . . ?
C6 C7 C8 C13 -151.9(4) . . . . ?
O3 C7 C8 C9 147.3(4) . . . . ?
C14 C7 C8 C9 -94.5(5) . . . . ?
C6 C7 C8 C9 29.4(6) . . . . ?
C13 C8 C9 C10 -2.3(6) . . . . ?
C7 C8 C9 C10 176.4(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C8 -0.2(7) . . . . ?
C9 C8 C13 C12 1.5(6) . . . . ?
C7 C8 C13 C12 -177.3(4) . . . . ?
O3 C7 C14 N1 48.5(5) . . . . ?
C8 C7 C14 N1 -69.5(4) . . . . ?
C6 C7 C14 N1 166.9(3) . . . . ?
O3 C7 C14 C15 166.0(4) . . . . ?
C8 C7 C14 C15 48.0(6) . . . . ?
C6 C7 C14 C15 -75.6(6) . . . . ?
N1 C14 C15 C16 27.7(4) . . . . ?
C7 C14 C15 C16 -95.2(5) . . . . ?
C14 C15 C16 C17 -33.3(5) . . . . ?
C15 C16 C17 N1 24.6(5) . . . . ?
O2 C18 N1 C17 170.3(4) . . . . ?
O1 C18 N1 C17 -7.7(6) . . . . ?
O2 C18 N1 C14 8.0(6) . . . . ?
O1 C18 N1 C14 -170.0(3) . . . . ?
C16 C17 N1 C18 -171.1(4) . . . . ?
C16 C17 N1 C14 -7.2(5) . . . . ?
C7 C14 N1 C18 -83.0(5) . . . . ?
C15 C14 N1 C18 150.8(4) . . . . ?
C7 C14 N1 C17 113.6(4) . . . . ?
C15 C14 N1 C17 -12.7(4) . . . . ?
O2 C18 O1 C19 -0.7(6) . . . . ?
N1 C18 O1 C19 177.3(4) . . . . ?
C22 C19 O1 C18 60.5(5) . . . . ?
C20 C19 O1 C18 -65.5(6) . . . . ?
C21 C19 O1 C18 177.3(4) . . . . ?
O1 C18 O2 Al1 -139.5(3) . . . . ?
N1 C18 O2 Al1 42.7(5) . . . . ?
O3 Al1 O2 C18 -4.1(4) . . . . ?
C23 Al1 O2 C18 108.4(4) . . . . ?
C24 Al1 O2 C18 -125.6(4) . . . . ?
C14 C7 O3 Al1 45.1(5) . . . . ?
C8 C7 O3 Al1 164.2(2) . . . . ?
C6 C7 O3 Al1 -75.8(4) . . . . ?
O2 Al1 O3 C7 -69.8(3) . . . . ?
C23 Al1 O3 C7 178.6(4) . . . . ?
C24 Al1 O3 C7 42.6(4) . . . . ?
C28 O4 C25 C26 -21.9(19) . . . . ?
O4 C25 C26 C27 25.9(14) . . . . ?
C25 C26 C27 C28 -19.4(16) . . . . ?
C25 O4 C28 C27 10(2) . . . . ?
C26 C27 C28 O4 6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C20 H20C O2 0.98 2.43 3.033(6) 119.7 . yes

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.048

