# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_chen-n2o2al
_database_code_depnum_ccdc_archive 'CCDC 2236052'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar Ganta'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 Al N2 O4'
_chemical_formula_sum            'C22 H29 Al N O4'
_chemical_formula_weight         398.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H23 N2 O4 Al1'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0781(4)
_cell_length_b                   11.3798(6)
_cell_length_c                   12.8321(8)
_cell_angle_alpha                79.573(5)
_cell_angle_beta                 86.427(5)
_cell_angle_gamma                88.799(5)
_cell_volume                     1014.50(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.5090
_cell_measurement_theta_min      1.6550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13393
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.008
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  17.00   0.50   11.91    --   10.60  82.00 -30.00   52
  2  ω    -17.00 100.00   0.50   11.91    --   10.60  82.00 -60.00  234
  3  ω     32.00  58.00   0.50   11.91    --   10.60  57.00  60.00   52
  4  ω    -79.00 -54.00   0.50   11.91    --   10.60 -57.00 150.00   50
  5  ω     -8.00  22.00   0.50   11.91    --   10.60  57.00  60.00   60
  6  ω    -12.00 100.00   0.50   11.91    --   10.60  38.00 150.00  224
  7  ω     -3.00  43.00   0.50   11.91    --   10.60  82.00 120.00   92
  8  ω    -14.00  31.00   0.50   11.91    --   10.60  82.00-150.00   90
  9  ω     52.00  78.00   0.50   11.91    --   10.60  82.00-150.00   52
 10  ω    -13.00  30.00   0.50   11.91    --   10.60  82.00  60.00   86
 11  ω    -27.00  41.00   0.50   11.91    --   10.60 -57.00 150.00  136
 12  ω     47.00  99.00   0.50   11.91    --   10.60  77.00-120.00  104
 13  ω    -98.00 -73.00   0.50   11.91    --  -10.90 -38.00 -90.00   50
 14  ω    -92.00 -60.00   0.50   11.91    --  -10.90 -82.00-150.00   64
 15  ω    -20.00   5.00   0.50   11.91    --  -10.90 -82.00  90.00   50
 16  ω    -14.00  26.00   0.50   11.91    --  -10.90 -38.00 -90.00   80
 17  ω    -98.00 -31.00   0.50   11.91    --  -10.90 -77.00-120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312221000
_diffrn_orient_matrix_UB_12      0.0499578000
_diffrn_orient_matrix_UB_13      -0.0381889000
_diffrn_orient_matrix_UB_21      -0.0306214000
_diffrn_orient_matrix_UB_22      0.0387011000
_diffrn_orient_matrix_UB_23      0.0353760000
_diffrn_orient_matrix_UB_31      0.0903878000
_diffrn_orient_matrix_UB_32      -0.0048399000
_diffrn_orient_matrix_UB_33      0.0214530000
_diffrn_oxdiff_digest_frames     
;
018ad0ed9619276e1c7a4b6a672648106500025715a
;
_diffrn_oxdiff_digest_hkl        
;
0148df6ca2ce3dbd8de5160d50118043f60655
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2881
_reflns_number_total             4162
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C16(H16), C17(H17), C19(H19)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31208(10) 0.39483(7) 0.72415(5) 0.0249(3) Uani 1 1 d . . . . .
O1 O 0.2594(2) 0.41306(15) 0.58916(12) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.1859(2) 0.52880(16) 0.74552(13) 0.0321(5) Uani 1 1 d . . . . .
O3 O 0.1481(3) 0.05654(17) 0.35854(15) 0.0411(5) Uani 1 1 d . . . . .
O4 O 0.3857(3) 0.88180(16) 0.96052(14) 0.0352(5) Uani 1 1 d . . . . .
N1 N 0.5628(3) 0.45987(18) 0.76197(15) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.5386(3) 0.24533(17) 0.68326(14) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.5825(4) 0.4257(2) 0.87848(18) 0.0306(6) Uani 1 1 d . . . . .
H1A H 0.477604 0.457843 0.915761 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.698507 0.457081 0.896590 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.584159 0.340213 0.898162 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.7295(3) 0.4142(2) 0.70325(19) 0.0267(6) Uani 1 1 d . . . . .
H2A H 0.845562 0.437313 0.730210 0.032 Uiso 1 1 calc R . . . .
H2B H 0.729043 0.449089 0.628475 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7219(3) 0.2802(2) 0.71675(19) 0.0263(6) Uani 1 1 d . . . . .
H3A H 0.824625 0.251354 0.674122 0.032 Uiso 1 1 calc R . . . .
H3B H 0.736379 0.244783 0.790499 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4959(4) 0.1209(2) 0.73422(19) 0.0331(7) Uani 1 1 d . . . . .
H4A H 0.483315 0.115538 0.809845 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.596973 0.069136 0.716318 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.379799 0.097080 0.709594 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.5557(3) 0.2511(2) 0.56570(18) 0.0263(6) Uani 1 1 d . . . . .
H5A H 0.612377 0.326446 0.532206 0.032 Uiso 1 1 calc R . . . .
H5B H 0.639109 0.187271 0.549478 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3694(3) 0.2401(2) 0.52082(17) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.3357(3) 0.1533(2) 0.46100(18) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.429280 0.096514 0.452802 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1667(4) 0.1491(2) 0.41328(19) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.0283(4) 0.2364(2) 0.42235(18) 0.0274(6) Uani 1 1 d . . . . .
H9 H -0.084801 0.235754 0.389305 0.033 Uiso 1 1 calc R . . . .
C10 C 0.0610(3) 0.3242(2) 0.48108(18) 0.0259(6) Uani 1 1 d . . . . .
H10 H -0.030555 0.383103 0.486092 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2287(4) 0.3262(2) 0.53295(17) 0.0247(6) Uani 1 1 d . . . . .
C12 C -0.0358(4) 0.0330(2) 0.3300(2) 0.0380(7) Uani 1 1 d . . . . .
H12A H -0.078469 0.099134 0.279126 0.057 Uiso 1 1 calc GR . . . .
H12B H -0.121073 0.022052 0.392078 0.057 Uiso 1 1 calc GR . . . .
H12C H -0.032271 -0.038157 0.299553 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.5624(4) 0.5942(2) 0.73123(19) 0.0280(6) Uani 1 1 d . . . . .
H13A H 0.686684 0.623564 0.740760 0.034 Uiso 1 1 calc R . . . .
H13B H 0.538124 0.616198 0.656610 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4170(4) 0.6534(2) 0.79502(18) 0.0261(6) Uani 1 1 d . . . . .
C15 C 0.2294(4) 0.6136(2) 0.79924(18) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.0940(4) 0.6667(2) 0.85992(18) 0.0280(6) Uani 1 1 d . . . . .
H16 H -0.030591 0.640865 0.864710 0.034 Uiso 1 1 calc R . . . .
C17 C 0.1392(4) 0.7565(2) 0.91313(18) 0.0272(6) Uani 1 1 d . . . . .
H17 H 0.045674 0.790741 0.952573 0.033 Uiso 1 1 calc R . . . .
C18 C 0.3249(4) 0.7956(2) 0.90758(18) 0.0257(6) Uani 1 1 d . . . . .
C19 C 0.4627(4) 0.7436(2) 0.8489(2) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.587194 0.769271 0.845516 0.035 Uiso 1 1 calc R . . . .
C20 C 0.2431(4) 0.9554(2) 1.0010(2) 0.0333(7) Uani 1 1 d . . . . .
H20A H 0.167087 0.992253 0.944416 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.302180 1.016059 1.030463 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.164446 0.907123 1.055165 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.1832(4) 0.2756(2) 0.83492(19) 0.0338(7) Uani 1 1 d . . . . .
H21A H 0.078464 0.312931 0.867929 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.270611 0.243777 0.887366 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.137621 0.212104 0.803416 0.051 Uiso 1 1 calc GR . . . .


_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 O1 1.7691(17) . ?
Al1 O2 1.8057(19) . ?
Al1 N1 2.055(2) . ?
Al1 N2 2.418(2) . ?
Al1 C21 1.971(2) . ?
O1 C11 1.353(3) . ?
O2 C15 1.335(3) . ?
O3 C8 1.380(3) . ?
O3 C12 1.418(3) . ?
O4 C18 1.380(3) . ?
O4 C20 1.430(3) . ?
N1 C1 1.490(3) . ?
N1 C2 1.495(3) . ?
N1 C13 1.508(3) . ?
N2 C3 1.476(3) . ?
N2 C4 1.477(3) . ?
N2 C5 1.495(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.505(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.488(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.404(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 C9 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.499(3) . ?
C14 C15 1.407(4) . ?
C14 C19 1.392(3) . ?
C15 C16 1.394(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 C19 1.383(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O1 Al1 O2 93.94(8) . . ?
O1 Al1 N1 119.00(8) . . ?
O1 Al1 N2 85.55(7) . . ?
O1 Al1 C21 122.09(10) . . ?
O2 Al1 N1 91.64(8) . . ?
O2 Al1 N2 167.32(8) . . ?
O2 Al1 C21 100.31(10) . . ?
N1 Al1 N2 77.64(8) . . ?
C21 Al1 N1 116.33(10) . . ?
C21 Al1 N2 90.62(9) . . ?
C11 O1 Al1 127.44(14) . . ?
C15 O2 Al1 131.05(16) . . ?
C8 O3 C12 117.5(2) . . ?
C18 O4 C20 116.87(19) . . ?
C1 N1 Al1 109.25(14) . . ?
C1 N1 C2 109.80(18) . . ?
C1 N1 C13 109.28(19) . . ?
C2 N1 Al1 111.95(14) . . ?
C2 N1 C13 107.09(18) . . ?
C13 N1 Al1 109.41(15) . . ?
C3 N2 Al1 105.89(14) . . ?
C3 N2 C4 109.63(18) . . ?
C3 N2 C5 108.09(17) . . ?
C4 N2 Al1 115.78(14) . . ?
C4 N2 C5 108.25(19) . . ?
C5 N2 Al1 108.97(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
N1 C2 C3 110.0(2) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N2 C3 C2 109.35(19) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 N2 112.36(19) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 C11 119.3(2) . . ?
C11 C6 C5 118.4(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7 119.1 . . ?
O3 C8 C7 116.2(2) . . ?
O3 C8 C9 124.4(2) . . ?
C7 C8 C9 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
O1 C11 C6 120.4(2) . . ?
O1 C11 C10 120.8(2) . . ?
C10 C11 C6 118.7(2) . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 N1 112.90(19) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 117.2(2) . . ?
C19 C14 C13 122.4(2) . . ?
C19 C14 C15 120.4(2) . . ?
O2 C15 C14 120.1(2) . . ?
O2 C15 C16 122.3(2) . . ?
C16 C15 C14 117.6(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
O4 C18 C17 124.3(2) . . ?
O4 C18 C19 116.2(2) . . ?
C19 C18 C17 119.5(2) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al1 C21 H21A 109.5 . . ?
Al1 C21 H21B 109.5 . . ?
Al1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Al1 O1 C11 C6 -59.7(3) . . . . ?
Al1 O1 C11 C10 123.9(2) . . . . ?
Al1 O2 C15 C14 39.5(3) . . . . ?
Al1 O2 C15 C16 -141.2(2) . . . . ?
Al1 N1 C2 C3 -51.3(2) . . . . ?
Al1 N1 C13 C14 65.9(2) . . . . ?
Al1 N2 C3 C2 -31.7(2) . . . . ?
Al1 N2 C5 C6 -54.5(2) . . . . ?
O1 Al1 O2 C15 -138.7(2) . . . . ?
O2 Al1 O1 C11 -146.20(18) . . . . ?
O2 C15 C16 C17 -178.3(2) . . . . ?
O3 C8 C9 C10 178.8(2) . . . . ?
O4 C18 C19 C14 178.2(2) . . . . ?
N1 Al1 O1 C11 119.73(18) . . . . ?
N1 Al1 O2 C15 -19.5(2) . . . . ?
N1 C2 C3 N2 55.0(2) . . . . ?
N1 C13 C14 C15 -52.8(3) . . . . ?
N1 C13 C14 C19 126.9(2) . . . . ?
N2 Al1 O1 C11 46.50(18) . . . . ?
N2 Al1 O2 C15 -51.4(4) . . . . ?
N2 C5 C6 C7 -124.4(2) . . . . ?
N2 C5 C6 C11 60.5(3) . . . . ?
C1 N1 C2 C3 70.2(2) . . . . ?
C1 N1 C13 C14 -53.6(3) . . . . ?
C2 N1 C13 C14 -172.52(19) . . . . ?
C3 N2 C5 C6 -169.2(2) . . . . ?
C4 N2 C3 C2 -157.3(2) . . . . ?
C4 N2 C5 C6 72.2(2) . . . . ?
C5 N2 C3 C2 84.9(2) . . . . ?
C5 C6 C7 C8 -175.3(2) . . . . ?
C5 C6 C11 O1 -3.5(3) . . . . ?
C5 C6 C11 C10 173.0(2) . . . . ?
C6 C7 C8 O3 -178.16(19) . . . . ?
C6 C7 C8 C9 2.1(3) . . . . ?
C7 C6 C11 O1 -178.73(18) . . . . ?
C7 C6 C11 C10 -2.2(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 O1 179.39(18) . . . . ?
C9 C10 C11 C6 2.8(3) . . . . ?
C11 C6 C7 C8 -0.3(3) . . . . ?
C12 O3 C8 C7 165.7(2) . . . . ?
C12 O3 C8 C9 -14.6(3) . . . . ?
C13 N1 C2 C3 -171.23(19) . . . . ?
C13 C14 C15 O2 -1.7(3) . . . . ?
C13 C14 C15 C16 178.9(2) . . . . ?
C13 C14 C19 C18 -179.6(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 O4 -177.8(2) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C19 C14 C15 O2 178.6(2) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C20 O4 C18 C17 -16.3(3) . . . . ?
C20 O4 C18 C19 166.1(2) . . . . ?
C21 Al1 O1 C11 -41.4(2) . . . . ?
C21 Al1 O2 C15 97.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.246
_oxdiff_exptl_absorpt_empirical_full_min 0.284
####################################################################### 
# 
# 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_k10905-hyc-c
_database_code_depnum_ccdc_archive 'CCDC 2247643'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 Al Br2 N2 O2, C4 H8 O'
_chemical_formula_sum            'C23 H31 Al Br2 N2 O3'
_chemical_formula_weight         570.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H23 Br2 N2 O2 Al'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3914(4)
_cell_length_b                   10.0911(2)
_cell_length_c                   14.2716(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.702(2)
_cell_angle_gamma                90
_cell_volume                     2422.64(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16139
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7870
_cell_measurement_theta_min      2.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.081
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  51.00   0.50   43.27    --   10.60  77.00 -60.00   52
  2  ω     30.00  56.00   0.50   43.27    --   10.60  82.00-120.00   52
  3  ω    -13.00  16.00   0.50   43.27    --   10.60  82.00  30.00   58
  4  ω     64.00  89.00   0.50   43.27    --   10.60  77.00 -60.00   50
  5  ω     49.00  93.00   0.50   43.27    --   10.60  82.00  60.00   88
  6  ω    -76.00  47.00   0.50   43.27    --   10.60 -38.00 -30.00  246
  7  ω    -20.00  50.00   0.50   43.27    --   10.60  57.00 150.00  140
  8  ω     -7.00  99.00   0.50   43.27    --   10.60  82.00 -90.00  212
  9  ω     -3.00  23.00   0.50   43.27    --   10.60  82.00  60.00   52
 10  ω     -4.00 100.00   0.50   43.27    --   10.60  57.00-150.00  208
 11  ω    -67.00  -7.00   0.50   43.27    --   10.60 -57.00 -90.00  120
 12  ω     12.00  37.00   0.50   43.27    --   10.60 -57.00 -90.00   50
 13  ω     62.00  88.00   0.50   43.27    --   10.60  82.00-180.00   52
 14  ω    -10.00  16.00   0.50   43.27    --   10.60  82.00-180.00   52
 15  ω     73.00  98.00   0.50   43.27    --   10.60  57.00 150.00   50
 16  ω    -14.00  14.00   0.50   43.27    --   10.60  82.00-120.00   56
 17  ω    -25.00   3.00   0.50   43.27    --  -10.90 -82.00   0.00   56
 18  ω    -80.00 -55.00   0.50   43.27    --  -10.90 -82.00   0.00   50
 19  ω    -91.00 -66.00   0.50   43.27    --  -10.90 -82.00  30.00   50
 20  ω    -58.00 -33.00   0.50   43.27    --  -10.90 -82.00-120.00   50
 21  ω    -35.00  -6.00   0.50   43.27    --  -10.90  82.00 -30.00   58
 22  ω    -77.00 -13.00   0.50   43.27    --  -10.90 -77.00-180.00  128
 23  ω    -14.00  15.00   0.50   43.27    --  -10.90 -82.00  30.00   58
 24  ω    -23.00   8.00   0.50   43.27    --  -10.90 -82.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347266000
_diffrn_orient_matrix_UB_12      -0.0273270000
_diffrn_orient_matrix_UB_13      0.0312973000
_diffrn_orient_matrix_UB_21      -0.0239190000
_diffrn_orient_matrix_UB_22      -0.0405333000
_diffrn_orient_matrix_UB_23      0.0218219000
_diffrn_orient_matrix_UB_31      0.0004242000
_diffrn_orient_matrix_UB_32      -0.0504853000
_diffrn_orient_matrix_UB_33      -0.0344282000
_diffrn_oxdiff_digest_frames     
;
01e0a156f8e7632734035bb45ecd5c6ac0000255ffd
;
_diffrn_oxdiff_digest_hkl        
;
0130a6c82f6c215cb0d98d691a591ceefaa737
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4125
_reflns_number_total             5128
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+1.0933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C10(H10a,H10b), C12(H12a,H12b), C20(H20b,H20a),
 C21(H21a,H21b), C22(H22a,H22b), C23(H23b,H23a)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C2(H2c,H2a,H2b), C11(H11a,H11b,H11c), C19(H19b,H19a,H19c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.76522(2) 0.25568(3) 0.41306(2) 0.02437(10) Uani 1 1 d . . . . .
Br2 Br -0.01164(2) 0.28824(4) 0.57351(2) 0.03619(11) Uani 1 1 d . . . . .
Al1 Al 0.34299(5) 0.24846(8) 0.37782(6) 0.02080(19) Uani 1 1 d . . . . .
O1 O 0.43306(10) 0.26446(19) 0.46876(14) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.28841(11) 0.16705(19) 0.45331(14) 0.0269(4) Uani 1 1 d . . . . .
N1 N 0.40448(13) 0.4044(2) 0.28611(15) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.26622(12) 0.4057(2) 0.35767(15) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.34379(16) 0.5083(3) 0.2537(2) 0.0278(7) Uani 1 1 d . . . . .
H1A H 0.306724 0.481070 0.193906 0.033 Uiso 1 1 calc R . . . .
H1B H 0.369170 0.589798 0.241368 0.033 Uiso 1 1 calc R . . . .
C2 C 0.42987(18) 0.3553(3) 0.2013(2) 0.0319(7) Uani 1 1 d . . . . .
H2C H 0.470033 0.288682 0.221618 0.048 Uiso 1 1 calc GR . . . .
H2A H 0.451046 0.427474 0.171764 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.385057 0.317916 0.155257 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.47453(15) 0.4634(3) 0.35541(19) 0.0241(6) Uani 1 1 d . . . . .
H3A H 0.457068 0.511730 0.405018 0.029 Uiso 1 1 calc R . . . .
H3B H 0.500319 0.525602 0.321445 0.029 Uiso 1 1 calc R . . . .
C4 C 0.53264(15) 0.3591(3) 0.40194(18) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.60927(15) 0.3550(3) 0.38985(18) 0.0204(6) Uani 1 1 d . . . . .
H5 H 0.625666 0.418519 0.351868 0.024 Uiso 1 1 calc R . . . .
C6 C 0.66152(15) 0.2564(3) 0.43414(19) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.63810(16) 0.1601(3) 0.49018(19) 0.0226(6) Uani 1 1 d . . . . .
H7 H 0.673157 0.093635 0.519135 0.027 Uiso 1 1 calc R . . . .
C8 C 0.56131(15) 0.1643(3) 0.50256(19) 0.0225(6) Uani 1 1 d . . . . .
H8 H 0.545628 0.101041 0.541324 0.027 Uiso 1 1 calc R . . . .
C9 C 0.50740(15) 0.2616(3) 0.45796(19) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.29980(16) 0.5320(3) 0.3301(2) 0.0266(6) Uani 1 1 d . . . . .
H10A H 0.335687 0.570448 0.386899 0.032 Uiso 1 1 calc R . . . .
H10B H 0.257007 0.594528 0.305947 0.032 Uiso 1 1 calc R . . . .
C11 C 0.19408(16) 0.3687(3) 0.2801(2) 0.0277(6) Uani 1 1 d . . . . .
H11A H 0.208373 0.357409 0.219876 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.154994 0.437596 0.273315 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.172542 0.287284 0.297247 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.24243(16) 0.4342(3) 0.44992(19) 0.0239(6) Uani 1 1 d . . . . .
H12A H 0.290019 0.449109 0.501555 0.029 Uiso 1 1 calc R . . . .
H12B H 0.211310 0.515110 0.441651 0.029 Uiso 1 1 calc R . . . .
C13 C 0.19510(16) 0.3251(3) 0.47956(19) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.12574(15) 0.3525(3) 0.50724(19) 0.0249(6) Uani 1 1 d . . . . .
H14 H 0.108256 0.439551 0.507778 0.030 Uiso 1 1 calc R . . . .
C15 C 0.08256(16) 0.2501(3) 0.5341(2) 0.0246(6) Uani 1 1 d . . . . .
C16 C 0.10755(16) 0.1206(3) 0.53265(19) 0.0257(6) Uani 1 1 d . . . . .
H16 H 0.077812 0.052158 0.549444 0.031 Uiso 1 1 calc R . . . .
C17 C 0.17710(16) 0.0929(3) 0.50613(19) 0.0244(6) Uani 1 1 d . . . . .
H17 H 0.194267 0.005634 0.506038 0.029 Uiso 1 1 calc R . . . .
C18 C 0.22200(16) 0.1951(3) 0.47936(19) 0.0215(6) Uani 1 1 d . . . . .
C19 C 0.33448(18) 0.1183(3) 0.2739(2) 0.0344(7) Uani 1 1 d . . . . .
H19B H 0.299078 0.151130 0.215565 0.052 Uiso 1 1 calc GR . . . .
H19A H 0.314149 0.036438 0.292156 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.386039 0.103403 0.262970 0.052 Uiso 1 1 calc GR . . . .
O3 O -0.12826(12) 0.2881(2) 0.71748(17) 0.0360(5) Uani 1 1 d . . . . .
C20 C -0.16571(18) 0.1635(3) 0.6886(2) 0.0336(7) Uani 1 1 d . . . . .
H20B H -0.166935 0.145686 0.621453 0.040 Uiso 1 1 calc R . . . .
H20A H -0.219963 0.165070 0.694816 0.040 Uiso 1 1 calc R . . . .
C21 C -0.11925(19) 0.0577(4) 0.7525(3) 0.0463(9) Uani 1 1 d . . . . .
H21A H -0.145383 0.031502 0.802145 0.056 Uiso 1 1 calc R . . . .
H21B H -0.112802 -0.019805 0.715002 0.056 Uiso 1 1 calc R . . . .
C22 C -0.0407(2) 0.1216(4) 0.7965(3) 0.0471(9) Uani 1 1 d . . . . .
H22A H -0.003479 0.106007 0.757319 0.056 Uiso 1 1 calc R . . . .
H22B H -0.018008 0.088620 0.861506 0.056 Uiso 1 1 calc R . . . .
C23 C -0.0613(2) 0.2676(3) 0.7980(3) 0.0382(8) Uani 1 1 d . . . . .
H23B H -0.074514 0.290272 0.858118 0.046 Uiso 1 1 calc R . . . .
H23A H -0.016883 0.321940 0.791774 0.046 Uiso 1 1 calc R . . . .


_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
Br1 C6 1.902(3) . ?
Br2 C15 1.902(3) . ?
Al1 O1 1.770(2) . ?
Al1 O2 1.804(2) . ?
Al1 N1 2.459(2) . ?
Al1 N2 2.047(2) . ?
Al1 C19 1.959(3) . ?
O1 C9 1.341(3) . ?
O2 C18 1.331(3) . ?
N1 C1 1.476(3) . ?
N1 C2 1.476(3) . ?
N1 C3 1.485(3) . ?
N2 C10 1.496(3) . ?
N2 C11 1.495(3) . ?
N2 C12 1.505(3) . ?
C1 C10 1.501(4) . ?
C3 C4 1.493(4) . ?
C4 C5 1.387(4) . ?
C4 C9 1.407(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.395(4) . ?
C12 C13 1.499(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.379(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.404(4) . ?
O3 C20 1.428(4) . ?
O3 C23 1.428(4) . ?
C20 C21 1.500(5) . ?
C21 C22 1.497(5) . ?
C22 C23 1.518(5) . ?

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
O1 Al1 O2 96.06(9) . . ?
O1 Al1 N1 84.74(8) . . ?
O1 Al1 N2 117.18(10) . . ?
O1 Al1 C19 119.95(12) . . ?
O2 Al1 N1 167.20(9) . . ?
O2 Al1 N2 90.78(9) . . ?
O2 Al1 C19 101.34(12) . . ?
N2 Al1 N1 77.60(8) . . ?
C19 Al1 N1 89.18(11) . . ?
C19 Al1 N2 119.50(12) . . ?
C9 O1 Al1 127.86(17) . . ?
C18 O2 Al1 134.07(18) . . ?
C1 N1 Al1 104.38(15) . . ?
C1 N1 C3 108.9(2) . . ?
C2 N1 Al1 118.88(18) . . ?
C2 N1 C1 108.7(2) . . ?
C2 N1 C3 108.4(2) . . ?
C3 N1 Al1 107.22(15) . . ?
C10 N2 Al1 114.41(16) . . ?
C10 N2 C12 106.3(2) . . ?
C11 N2 Al1 107.78(17) . . ?
C11 N2 C10 109.2(2) . . ?
C11 N2 C12 109.3(2) . . ?
C12 N2 Al1 109.86(16) . . ?
N1 C1 C10 109.9(2) . . ?
N1 C3 C4 111.3(2) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 C9 119.9(2) . . ?
C9 C4 C3 118.2(2) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 Br1 118.0(2) . . ?
C7 C6 Br1 121.2(2) . . ?
C7 C6 C5 120.8(2) . . ?
C6 C7 C8 119.0(3) . . ?
C7 C8 C9 121.3(3) . . ?
O1 C9 C4 120.0(2) . . ?
O1 C9 C8 121.2(2) . . ?
C8 C9 C4 118.8(2) . . ?
N2 C10 C1 111.2(2) . . ?
C13 C12 N2 113.5(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 C12 118.9(2) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 Br2 119.9(2) . . ?
C16 C15 Br2 119.6(2) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 120.7(3) . . ?
O2 C18 C13 121.1(3) . . ?
O2 C18 C17 120.1(2) . . ?
C13 C18 C17 118.8(2) . . ?
C20 O3 C23 108.9(2) . . ?
O3 C20 C21 108.4(2) . . ?
C22 C21 C20 104.0(3) . . ?
C21 C22 C23 103.3(3) . . ?
O3 C23 C22 106.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.646
####################################################################### 
# 
# 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_k10905-hyc-d
_database_code_depnum_ccdc_archive 'CCDC 2247645'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Al N O2'
_chemical_formula_sum            'C18 H30 Al N O2'
_chemical_formula_weight         319.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H30 N1 O2 Al1'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.0286(2)
_cell_length_b                   8.45730(10)
_cell_length_c                   11.54500(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1857.94(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48051
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9930
_cell_measurement_theta_min      2.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            71184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.055
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00 100.00   0.50   14.81    --   10.60  61.00 140.00  232
  2  ω    -79.00  37.00   0.50   14.81    --   10.60 -61.00   2.00  232
  3  ω   -100.00  15.00   0.50   14.81    --  -10.90 -61.00   2.00  230
  4  ω    -37.00  78.00   0.50   14.81    --  -10.90  61.00 140.00  230
  5  ω    -17.00 100.00   0.50   14.81    --   10.60  82.00 -60.00  234
  6  ω    -79.00  36.00   0.50   14.81    --   10.60 -77.00-120.00  230
  7  ω    -17.00 100.00   0.50   14.81    --   10.60  82.00-180.00  234
  8  ω    -17.00 100.00   0.50   14.81    --   10.60  82.00-120.00  234
  9  ω    -17.00 100.00   0.50   14.81    --   10.60  82.00 -30.00  234
 10  ω   -100.00  17.00   0.50   14.81    --  -10.90 -82.00 -30.00  234
 11  ω   -100.00  17.00   0.50   14.81    --  -10.90 -82.00   0.00  234
 12  ω    -36.00  79.00   0.50   14.81    --  -10.90  77.00-150.00  230
 13  ω    -48.00  79.00   0.50   14.81    --  -10.90  38.00-120.00  254
 14  ω    -36.00  79.00   0.50   14.81    --  -10.90  77.00 150.00  230
 15  ω   -100.00  17.00   0.50   14.81    --  -10.90 -82.00 -60.00  234
 16  ω    -79.00  37.00   0.50   14.81    --   10.60 -79.00 -41.20  232
 17  ω    -79.00  38.00   0.50   14.81    --   10.60 -82.00 -60.00  234
 18  ω    -79.00  38.00   0.50   14.81    --   10.60 -82.00  90.00  234
 19  ω    -79.00  26.00   0.50   14.81    --   10.60 -78.00  44.44  210
 20  ω    -38.00  79.00   0.50   14.81    --  -10.90  82.00   0.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087386000
_diffrn_orient_matrix_UB_12      -0.0377772000
_diffrn_orient_matrix_UB_13      -0.0529226000
_diffrn_orient_matrix_UB_21      -0.0252972000
_diffrn_orient_matrix_UB_22      0.0595810000
_diffrn_orient_matrix_UB_23      -0.0114790000
_diffrn_orient_matrix_UB_31      0.0259474000
_diffrn_orient_matrix_UB_32      0.0453442000
_diffrn_orient_matrix_UB_33      -0.0290204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                3817
_reflns_number_total             3991
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.2888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.24151(2) -0.40290(6) -0.48492(5) 0.02044(12) Uani 1 1 d . . . . .
O1 O -0.31369(6) -0.48752(15) -0.41266(10) 0.0225(3) Uani 1 1 d . . . . .
O2 O -0.50246(7) -0.93786(16) -0.56505(13) 0.0297(3) Uani 1 1 d . . . . .
N1 N -0.24135(7) -0.55079(16) -0.62176(12) 0.0157(3) Uani 1 1 d . . . . .
C1 C -0.35984(8) -0.59741(19) -0.44988(14) 0.0182(3) Uani 1 1 d . . . . .
C2 C -0.43044(9) -0.6000(2) -0.40781(15) 0.0209(3) Uani 1 1 d . . . . .
C3 C -0.47430(9) -0.7180(2) -0.44970(15) 0.0223(3) Uani 1 1 d . . . . .
H3 H -0.5203 -0.7225 -0.4228 0.027 Uiso 1 1 calc R U . . .
C4 C -0.45235(9) -0.8298(2) -0.53021(15) 0.0216(3) Uani 1 1 d . . . . .
C5 C -0.38425(9) -0.82582(19) -0.57159(14) 0.0197(3) Uani 1 1 d . . . . .
H5 H -0.3692 -0.8998 -0.6257 0.024 Uiso 1 1 calc R U . . .
C6 C -0.33833(8) -0.70954(19) -0.53123(14) 0.0180(3) Uani 1 1 d . . . . .
C7 C -0.45647(10) -0.4755(2) -0.32088(16) 0.0250(4) Uani 1 1 d . . . . .
C8 C -0.45170(11) -0.3106(2) -0.37574(19) 0.0327(4) Uani 1 1 d . . . . .
H8A H -0.4041 -0.2902 -0.3987 0.049 Uiso 1 1 calc R U . . .
H8B H -0.4663 -0.2325 -0.3204 0.049 Uiso 1 1 calc R U . . .
H8C H -0.4818 -0.3059 -0.4424 0.049 Uiso 1 1 calc R U . . .
C9 C -0.41288(10) -0.4822(2) -0.20886(16) 0.0280(4) Uani 1 1 d . . . . .
H9A H -0.3640 -0.4703 -0.2272 0.042 Uiso 1 1 calc R U . . .
H9B H -0.4202 -0.5821 -0.1714 0.042 Uiso 1 1 calc R U . . .
H9C H -0.4272 -0.3983 -0.1580 0.042 Uiso 1 1 calc R U . . .
C10 C -0.53370(10) -0.5021(2) -0.2867(2) 0.0338(5) Uani 1 1 d . . . . .
H10A H -0.5476 -0.4238 -0.2310 0.051 Uiso 1 1 calc R U . . .
H10B H -0.5389 -0.6055 -0.2536 0.051 Uiso 1 1 calc R U . . .
H10C H -0.5629 -0.4936 -0.3543 0.051 Uiso 1 1 calc R U . . .
C11 C -0.48084(10) -1.0539(2) -0.64595(18) 0.0309(4) Uani 1 1 d . . . . .
H11A H -0.5187 -1.1264 -0.6596 0.046 Uiso 1 1 calc R U . . .
H11B H -0.4411 -1.1103 -0.6157 0.046 Uiso 1 1 calc R U . . .
H11C H -0.4680 -1.0035 -0.7174 0.046 Uiso 1 1 calc R U . . .
C12 C -0.26365(8) -0.70807(19) -0.57508(14) 0.0184(3) Uani 1 1 d . . . . .
H12A H -0.2324 -0.7376 -0.5123 0.022 Uiso 1 1 calc R U . . .
H12B H -0.2589 -0.7868 -0.6356 0.022 Uiso 1 1 calc R U . . .
C13 C -0.17160(9) -0.5643(2) -0.68078(15) 0.0200(3) Uani 1 1 d . . . . .
H13A H -0.1698 -0.6572 -0.7300 0.024 Uiso 1 1 calc R U . . .
H13B H -0.1337 -0.5696 -0.6248 0.024 Uiso 1 1 calc R U . . .
C14 C -0.16738(10) -0.4136(2) -0.75195(16) 0.0256(4) Uani 1 1 d . . . . .
H14A H -0.1365 -0.4273 -0.8180 0.031 Uiso 1 1 calc R U . . .
H14B H -0.1504 -0.3261 -0.7054 0.031 Uiso 1 1 calc R U . . .
C15 C -0.24382(10) -0.3852(2) -0.79139(16) 0.0252(4) Uani 1 1 d . . . . .
H15A H -0.2573 -0.2760 -0.7787 0.030 Uiso 1 1 calc R U . . .
H15B H -0.2492 -0.4097 -0.8730 0.030 Uiso 1 1 calc R U . . .
C16 C -0.28880(9) -0.4964(2) -0.71718(14) 0.0218(3) Uani 1 1 d . . . . .
H16A H -0.3292 -0.4410 -0.6860 0.026 Uiso 1 1 calc R U . . .
H16B H -0.3052 -0.5856 -0.7627 0.026 Uiso 1 1 calc R U . . .
C17 C -0.15404(10) -0.4365(3) -0.39964(18) 0.0407(5) Uani 1 1 d . . . . .
H17A H -0.1485 -0.5471 -0.3833 0.061 Uiso 1 1 calc R U . . .
H17B H -0.1555 -0.3783 -0.3283 0.061 Uiso 1 1 calc R U . . .
H17C H -0.1151 -0.4005 -0.4455 0.061 Uiso 1 1 calc R U . . .
C18 C -0.26408(13) -0.1872(2) -0.5358(2) 0.0419(5) Uani 1 1 d . . . . .
H18A H -0.2993 -0.1913 -0.5952 0.063 Uiso 1 1 calc R U . . .
H18B H -0.2225 -0.1377 -0.5659 0.063 Uiso 1 1 calc R U . . .
H18C H -0.2814 -0.1273 -0.4713 0.063 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 O1 1.7591(13) . ?
Al1 N1 2.0149(15) . ?
Al1 C17 1.955(2) . ?
Al1 C18 1.964(2) . ?
O1 C1 1.349(2) . ?
O2 C4 1.381(2) . ?
O2 C11 1.416(2) . ?
N1 C12 1.497(2) . ?
N1 C13 1.496(2) . ?
N1 C16 1.497(2) . ?
C1 C2 1.429(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.388(3) . ?
C2 C7 1.536(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(2) . ?
C4 C5 1.382(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(2) . ?
C6 C12 1.509(2) . ?
C7 C8 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.538(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.543(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.533(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O1 Al1 N1 96.92(6) . . ?
O1 Al1 C17 111.53(9) . . ?
O1 Al1 C18 110.43(8) . . ?
C17 Al1 N1 107.66(8) . . ?
C17 Al1 C18 118.16(12) . . ?
C18 Al1 N1 110.01(8) . . ?
C1 O1 Al1 129.61(10) . . ?
C4 O2 C11 116.77(14) . . ?
C12 N1 Al1 105.60(10) . . ?
C12 N1 C16 111.53(12) . . ?
C13 N1 Al1 113.95(10) . . ?
C13 N1 C12 110.34(12) . . ?
C13 N1 C16 102.91(12) . . ?
C16 N1 Al1 112.67(10) . . ?
O1 C1 C2 120.95(15) . . ?
O1 C1 C6 119.44(14) . . ?
C6 C1 C2 119.61(15) . . ?
C1 C2 C7 120.99(15) . . ?
C3 C2 C1 117.25(15) . . ?
C3 C2 C7 121.76(15) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.77(15) . . ?
C4 C3 H3 118.6 . . ?
O2 C4 C3 115.94(15) . . ?
O2 C4 C5 124.26(16) . . ?
C5 C4 C3 119.79(16) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.26(15) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C12 119.75(14) . . ?
C5 C6 C1 121.32(15) . . ?
C5 C6 C12 118.91(14) . . ?
C2 C7 C9 110.50(15) . . ?
C2 C7 C10 112.04(15) . . ?
C8 C7 C2 109.52(15) . . ?
C8 C7 C9 110.41(16) . . ?
C8 C7 C10 107.17(15) . . ?
C9 C7 C10 107.13(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 113.28(13) . . ?
N1 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C6 C12 H12A 108.9 . . ?
C6 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 H13A 111.1 . . ?
N1 C13 H13B 111.1 . . ?
N1 C13 C14 103.25(13) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C13 C14 C15 103.92(14) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 C14 105.42(14) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
N1 C16 C15 105.24(13) . . ?
N1 C16 H16A 110.7 . . ?
N1 C16 H16B 110.7 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
Al1 C17 H17A 109.5 . . ?
Al1 C17 H17B 109.5 . . ?
Al1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Al1 O1 C1 C2 -150.26(13) . . . . ?
Al1 O1 C1 C6 29.3(2) . . . . ?
Al1 N1 C12 C6 65.59(14) . . . . ?
Al1 N1 C13 C14 -77.70(14) . . . . ?
Al1 N1 C16 C15 87.23(14) . . . . ?
O1 C1 C2 C3 -179.36(15) . . . . ?
O1 C1 C2 C7 1.3(2) . . . . ?
O1 C1 C6 C5 179.64(15) . . . . ?
O1 C1 C6 C12 0.9(2) . . . . ?
O2 C4 C5 C6 179.10(15) . . . . ?
N1 Al1 O1 C1 -9.99(15) . . . . ?
N1 C13 C14 C15 -35.53(17) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C1 C2 C7 C8 61.8(2) . . . . ?
C1 C2 C7 C9 -60.0(2) . . . . ?
C1 C2 C7 C10 -179.41(16) . . . . ?
C1 C6 C12 N1 -53.5(2) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C2 C1 C6 C12 -179.47(14) . . . . ?
C2 C3 C4 O2 -178.86(16) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 C8 -117.46(18) . . . . ?
C3 C2 C7 C9 120.70(18) . . . . ?
C3 C2 C7 C10 1.3(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C12 178.79(15) . . . . ?
C5 C6 C12 N1 127.77(16) . . . . ?
C6 C1 C2 C3 1.1(2) . . . . ?
C6 C1 C2 C7 -178.25(15) . . . . ?
C7 C2 C3 C4 178.59(15) . . . . ?
C11 O2 C4 C3 -179.23(16) . . . . ?
C11 O2 C4 C5 1.9(2) . . . . ?
C12 N1 C13 C14 163.72(13) . . . . ?
C12 N1 C16 C15 -154.21(13) . . . . ?
C13 N1 C12 C6 -170.85(13) . . . . ?
C13 N1 C16 C15 -35.94(17) . . . . ?
C13 C14 C15 C16 13.31(19) . . . . ?
C14 C15 C16 N1 13.71(18) . . . . ?
C16 N1 C12 C6 -57.12(18) . . . . ?
C16 N1 C13 C14 44.61(16) . . . . ?
C17 Al1 O1 C1 -122.10(15) . . . . ?
C18 Al1 O1 C1 104.41(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.657
####################################################################### 
# 
# 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_k11112-hyc-c_auto
_database_code_depnum_ccdc_archive 'CCDC 2247640'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Al Cl O3'
_chemical_formula_sum            'C40 H56 Al Cl O3'
_chemical_formula_weight         647.27
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.6759(2)
_cell_length_b                   17.5313(3)
_cell_length_c                   40.2687(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7536.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56356
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.0250
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            146199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  99.32   0.38   16.25    --   10.60  57.00  90.00  314
  2  ω    -15.00  99.00   0.38   16.25    --   10.60  77.00 -60.00  300
  3  ω    -79.00  47.16   0.38   16.25    --   10.60 -37.00  90.00  332
  4  ω    -17.00  99.28   0.38   16.25    --   10.60  82.00-150.00  306
  5  ω    -17.00  99.28   0.38   16.25    --   10.60  82.00   0.00  306
  6  ω    -20.00  99.32   0.38   16.25    --   10.60  57.00 -60.00  314
  7  ω    -17.00  80.28   0.38   16.25    --   10.60  82.00  90.00  256
  8  ω     -6.00  20.22   0.38   16.25    --   10.60  82.00  60.00   69
  9  ω     59.00  85.22   0.38   16.25    --   10.60  82.00  60.00   69
 10  ω    -20.00  30.16   0.38   16.25    --   10.60  57.00-150.00  132
 11  ω     38.00  99.18   0.38   16.25    --   10.60  57.00-150.00  161
 12  ω    -85.00 -58.78   0.38   16.25    --  -10.90 -82.00   0.00   69
 13  ω    -45.00  15.04   0.38   16.25    --  -10.90 -82.00  60.00  158
 14  ω    -40.00  73.24   0.38   16.25    --  -10.90  57.00 -30.00  298
 15  ω    -20.00  15.34   0.38   16.25    --  -10.90 -82.00 150.00   93
 16  ω    -91.00 -64.78   0.38   16.25    --  -10.90 -82.00  60.00   69
 17  ω    -55.00 -28.78   0.38   16.25    --  -10.90 -82.00 150.00   69
 18  ω    -35.00  -9.92   0.38   16.25    --  -10.90  82.00-150.00   66
 19  ω    -16.00  15.92   0.38   16.25    --  -10.90 -82.00   0.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0506328000
_diffrn_orient_matrix_UB_12      0.0029599000
_diffrn_orient_matrix_UB_13      -0.0113549000
_diffrn_orient_matrix_UB_21      -0.0337631000
_diffrn_orient_matrix_UB_22      0.0221481000
_diffrn_orient_matrix_UB_23      0.0117050000
_diffrn_orient_matrix_UB_31      0.0266284000
_diffrn_orient_matrix_UB_32      0.0337151000
_diffrn_orient_matrix_UB_33      -0.0066756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5773
_reflns_number_total             6626
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+8.8273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C15(H15)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C24(H24), C5(H5), C26(H26), C21(H21), C20(H20), C17(H17), C18(H18)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C36(H36A,H36B,
 H36C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl1 Cl 1.14261(7) 0.59428(4) 0.25540(2) 0.0482(2) Uani 1 1 d . . . . .
Al1 Al 0.78750(7) 0.47758(4) 0.44162(2) 0.0336(2) Uani 1 1 d . . . . .
O2 O 0.66391(16) 0.46764(10) 0.41464(4) 0.0356(4) Uani 1 1 d . . . . .
O1 O 0.90492(18) 0.41195(10) 0.43577(4) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.86095(17) 0.57048(11) 0.42711(5) 0.0416(5) Uani 1 1 d . . . . .
C22 C 0.6295(2) 0.43271(13) 0.38587(6) 0.0271(5) Uani 1 1 d . U . . .
C3 C 0.9528(2) 0.30982(14) 0.35742(6) 0.0279(5) Uani 1 1 d . U . . .
H3 H 0.940183 0.317947 0.334340 0.034 Uiso 1 1 calc R U . . .
C1 C 0.9340(2) 0.35571(14) 0.41384(6) 0.0285(5) Uani 1 1 d . U . . .
C23 C 0.7173(2) 0.42192(13) 0.36026(6) 0.0269(5) Uani 1 1 d . U . . .
C4 C 1.0061(2) 0.24223(14) 0.36773(6) 0.0286(5) Uani 1 1 d . U . . .
C2 C 0.9167(2) 0.36670(14) 0.37965(6) 0.0274(5) Uani 1 1 d . U . . .
C6 C 0.9825(2) 0.28571(14) 0.42562(6) 0.0296(5) Uani 1 1 d . U . . .
C19 C 1.0594(2) 0.54847(14) 0.28683(6) 0.0326(6) Uani 1 1 d . U . . .
C16 C 0.9247(2) 0.47425(13) 0.33657(6) 0.0262(5) Uani 1 1 d . U . . .
C15 C 0.8553(2) 0.43884(13) 0.36611(6) 0.0273(5) Uani 1 1 d . U . . .
H15 H 0.858638 0.477353 0.384403 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6779(2) 0.38851(13) 0.33074(6) 0.0288(5) Uani 1 1 d . U . . .
H24 H 0.737454 0.380832 0.313535 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0176(2) 0.23142(14) 0.40209(6) 0.0302(5) Uani 1 1 d . U . . .
H5 H 1.051199 0.184449 0.409779 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5554(2) 0.36602(14) 0.32548(6) 0.0317(5) Uani 1 1 d . U . . .
C27 C 0.5055(2) 0.40806(14) 0.38201(6) 0.0302(5) Uani 1 1 d . U . . .
C26 C 0.4715(2) 0.37569(15) 0.35172(6) 0.0339(6) Uani 1 1 d . U . . .
H26 H 0.387302 0.359457 0.348791 0.041 Uiso 1 1 calc R U . . .
C21 C 1.0543(2) 0.46671(15) 0.33387(6) 0.0333(6) Uani 1 1 d . U . . .
H21 H 1.097379 0.435628 0.349456 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1219(2) 0.50287(15) 0.30932(7) 0.0359(6) Uani 1 1 d . U . . .
H20 H 1.210086 0.496491 0.307915 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8653(2) 0.52020(14) 0.31347(6) 0.0315(5) Uani 1 1 d . U . . .
H17 H 0.777035 0.526501 0.314704 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9964(2) 0.26933(15) 0.46319(6) 0.0345(6) Uani 1 1 d . U . . .
C18 C 0.9312(2) 0.55726(15) 0.28857(6) 0.0347(6) Uani 1 1 d . U . . .
H18 H 0.888602 0.588341 0.272898 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5176(3) 0.33132(16) 0.29195(6) 0.0386(6) Uani 1 1 d . U . . .
C32 C 0.4091(2) 0.41504(16) 0.41070(6) 0.0355(6) Uani 1 1 d . U . . .
C7 C 1.0533(2) 0.18141(14) 0.34340(6) 0.0323(6) Uani 1 1 d . U . . .
C35 C 0.4535(3) 0.37067(17) 0.44101(6) 0.0385(6) Uani 1 1 d . U . . .
H35A H 0.465070 0.316937 0.435038 0.058 Uiso 1 1 calc R U . . .
H35B H 0.390859 0.374692 0.458704 0.058 Uiso 1 1 calc R U . . .
H35C H 0.533266 0.391838 0.448792 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0836(3) 0.32869(18) 0.47956(7) 0.0436(7) Uani 1 1 d . U . . .
H13A H 1.167212 0.325202 0.469651 0.065 Uiso 1 1 calc R U . . .
H13B H 1.089117 0.318544 0.503449 0.065 Uiso 1 1 calc R U . . .
H13C H 1.049710 0.379988 0.475978 0.065 Uiso 1 1 calc R U . . .
C8 C 1.0517(3) 0.20976(16) 0.30745(6) 0.0419(7) Uani 1 1 d . U . . .
H8A H 0.965339 0.221371 0.300891 0.063 Uiso 1 1 calc R U . . .
H8B H 1.085627 0.170139 0.292835 0.063 Uiso 1 1 calc R U . . .
H8C H 1.102933 0.255938 0.305604 0.063 Uiso 1 1 calc R U . . .
C9 C 1.1895(3) 0.16145(16) 0.35199(7) 0.0408(6) Uani 1 1 d . U . . .
H9A H 1.240636 0.207869 0.351472 0.061 Uiso 1 1 calc R U . . .
H9B H 1.221937 0.124825 0.335733 0.061 Uiso 1 1 calc R U . . .
H9C H 1.192957 0.138913 0.374239 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9714(3) 0.11001(16) 0.34572(7) 0.0439(7) Uani 1 1 d . U . . .
H10A H 0.972079 0.090865 0.368580 0.066 Uiso 1 1 calc R U . . .
H10B H 1.004286 0.070689 0.330773 0.066 Uiso 1 1 calc R U . . .
H10C H 0.885393 0.122740 0.339277 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8672(3) 0.27214(19) 0.47976(7) 0.0458(7) Uani 1 1 d . U . . .
H14A H 0.829005 0.322183 0.475867 0.069 Uiso 1 1 calc R U . . .
H14B H 0.876345 0.263731 0.503693 0.069 Uiso 1 1 calc R U . . .
H14C H 0.813587 0.232288 0.470299 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0528(3) 0.19115(18) 0.47001(7) 0.0474(7) Uani 1 1 d . U . . .
H12A H 0.998767 0.151617 0.460477 0.071 Uiso 1 1 calc R U . . .
H12B H 1.059806 0.183390 0.494036 0.071 Uiso 1 1 calc R U . . .
H12C H 1.136153 0.188107 0.459897 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7406(3) 0.49462(19) 0.48753(7) 0.0494(7) Uani 1 1 d . U . . .
H36A H 0.687733 0.540167 0.489030 0.074 Uiso 1 1 calc R U . . .
H36B H 0.816269 0.501985 0.500940 0.074 Uiso 1 1 calc R U . . .
H36C H 0.694219 0.450310 0.495816 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3904(3) 0.4985(2) 0.42029(9) 0.0619(10) Uani 1 1 d . U . . .
H34A H 0.470038 0.519925 0.428009 0.093 Uiso 1 1 calc R U . . .
H34B H 0.328061 0.502003 0.438093 0.093 Uiso 1 1 calc R U . . .
H34C H 0.361028 0.527274 0.400919 0.093 Uiso 1 1 calc R U . . .
C33 C 0.2825(3) 0.3824(3) 0.40089(8) 0.0746(12) Uani 1 1 d . U . . .
H33A H 0.249200 0.410897 0.381903 0.112 Uiso 1 1 calc R U . . .
H33B H 0.224442 0.386667 0.419652 0.112 Uiso 1 1 calc R U . . .
H33C H 0.292182 0.328610 0.394792 0.112 Uiso 1 1 calc R U . . .
C30 C 0.5995(4) 0.2609(2) 0.28513(9) 0.0669(10) Uani 1 1 d . U . . .
H30A H 0.688107 0.275420 0.285918 0.100 Uiso 1 1 calc R U . . .
H30B H 0.579697 0.240346 0.263112 0.100 Uiso 1 1 calc R U . . .
H30C H 0.582973 0.221888 0.302023 0.100 Uiso 1 1 calc R U . . .
C31 C 0.5394(4) 0.3886(2) 0.26441(8) 0.0672(10) Uani 1 1 d . U . . .
H31A H 0.488312 0.434121 0.268450 0.101 Uiso 1 1 calc R U . . .
H31B H 0.515814 0.365895 0.243073 0.101 Uiso 1 1 calc R U . . .
H31C H 0.628116 0.402892 0.263894 0.101 Uiso 1 1 calc R U . . .
C40 C 0.7882(4) 0.6288(2) 0.40907(10) 0.0690(10) Uani 1 1 d . U . . .
H40A H 0.754095 0.606963 0.388275 0.083 Uiso 1 1 calc R U . . .
H40B H 0.717346 0.646516 0.422901 0.083 Uiso 1 1 calc R U . . .
C29 C 0.3809(3) 0.3066(3) 0.29078(9) 0.0715(11) Uani 1 1 d . U . . .
H29A H 0.366254 0.267054 0.307552 0.107 Uiso 1 1 calc R U . . .
H29B H 0.361642 0.286172 0.268712 0.107 Uiso 1 1 calc R U . . .
H29C H 0.326974 0.350563 0.295339 0.107 Uiso 1 1 calc R U . . .
C37 C 0.9945(3) 0.5877(2) 0.42499(10) 0.0694(10) Uani 1 1 d . U . . .
H37A H 1.043444 0.543093 0.417289 0.083 Uiso 1 1 calc R U . . .
H37B H 1.028304 0.605668 0.446506 0.083 Uiso 1 1 calc R U . . .
C38 C 0.9926(5) 0.6527(2) 0.39852(13) 0.0951(15) Uani 1 1 d . U . . .
H38A H 1.062198 0.688883 0.402554 0.114 Uiso 1 1 calc R U . . .
H38B H 1.002268 0.631104 0.375954 0.114 Uiso 1 1 calc R U . . .
C39 C 0.8711(5) 0.6922(3) 0.40152(14) 0.0985(15) Uani 1 1 d . U . . .
H39A H 0.872077 0.730208 0.419691 0.118 Uiso 1 1 calc R U . . .
H39B H 0.847291 0.717609 0.380497 0.118 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
Cl1 C19 1.742(2) . ?
Al1 O2 1.7181(19) . ?
Al1 O1 1.718(2) . ?
Al1 O3 1.900(2) . ?
Al1 C36 1.938(3) . ?
O2 C22 1.361(3) . ?
O1 C1 1.360(3) . ?
O3 C40 1.475(4) . ?
O3 C37 1.460(4) . ?
C22 C23 1.407(3) . ?
C22 C27 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C3 C2 1.394(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.414(3) . ?
C23 C15 1.521(3) . ?
C23 C24 1.390(3) . ?
C4 C5 1.402(3) . ?
C4 C7 1.533(3) . ?
C2 C15 1.526(3) . ?
C6 C5 1.394(4) . ?
C6 C11 1.547(3) . ?
C19 C20 1.380(4) . ?
C19 C18 1.379(4) . ?
C16 C15 1.533(3) . ?
C16 C21 1.393(3) . ?
C16 C17 1.385(3) . ?
C15 H15 1.0000 . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C5 H5 0.9500 . ?
C25 C26 1.395(4) . ?
C25 C28 1.535(3) . ?
C27 C26 1.394(4) . ?
C27 C32 1.552(3) . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C11 C13 1.544(4) . ?
C11 C14 1.533(4) . ?
C11 C12 1.522(4) . ?
C18 H18 0.9500 . ?
C28 C30 1.538(5) . ?
C28 C31 1.514(4) . ?
C28 C29 1.523(4) . ?
C32 C35 1.523(3) . ?
C32 C34 1.527(4) . ?
C32 C33 1.520(4) . ?
C7 C8 1.531(4) . ?
C7 C9 1.535(4) . ?
C7 C10 1.530(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.453(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.561(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.475(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 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
O2 Al1 O3 102.09(9) . . ?
O2 Al1 C36 114.87(12) . . ?
O1 Al1 O2 113.94(9) . . ?
O1 Al1 O3 103.35(9) . . ?
O1 Al1 C36 114.99(13) . . ?
O3 Al1 C36 105.54(12) . . ?
C22 O2 Al1 142.31(16) . . ?
C1 O1 Al1 137.85(16) . . ?
C40 O3 Al1 121.90(19) . . ?
C37 O3 Al1 126.8(2) . . ?
C37 O3 C40 110.0(3) . . ?
O2 C22 C23 120.3(2) . . ?
O2 C22 C27 119.2(2) . . ?
C27 C22 C23 120.4(2) . . ?
C4 C3 H3 118.8 . . ?
C4 C3 C2 122.4(2) . . ?
C2 C3 H3 118.8 . . ?
O1 C1 C2 120.5(2) . . ?
O1 C1 C6 119.7(2) . . ?
C2 C1 C6 119.8(2) . . ?
C22 C23 C15 120.4(2) . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 C15 120.5(2) . . ?
C3 C4 C5 116.7(2) . . ?
C3 C4 C7 122.8(2) . . ?
C5 C4 C7 120.5(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C15 118.8(2) . . ?
C1 C2 C15 121.4(2) . . ?
C1 C6 C11 121.6(2) . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C11 120.8(2) . . ?
C20 C19 Cl1 119.9(2) . . ?
C18 C19 Cl1 119.4(2) . . ?
C18 C19 C20 120.7(2) . . ?
C21 C16 C15 120.2(2) . . ?
C17 C16 C15 122.4(2) . . ?
C17 C16 C21 117.2(2) . . ?
C23 C15 C2 108.08(19) . . ?
C23 C15 C16 115.30(19) . . ?
C23 C15 H15 106.3 . . ?
C2 C15 C16 113.89(19) . . ?
C2 C15 H15 106.3 . . ?
C16 C15 H15 106.3 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(2) . . ?
C25 C24 H24 118.7 . . ?
C4 C5 H5 118.2 . . ?
C6 C5 C4 123.7(2) . . ?
C6 C5 H5 118.2 . . ?
C24 C25 C26 117.2(2) . . ?
C24 C25 C28 119.8(2) . . ?
C26 C25 C28 123.1(2) . . ?
C22 C27 C32 121.3(2) . . ?
C26 C27 C22 118.0(2) . . ?
C26 C27 C32 120.7(2) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 123.0(2) . . ?
C27 C26 H26 118.5 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.1(2) . . ?
C20 C21 H21 118.9 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C11 C6 110.5(2) . . ?
C14 C11 C6 109.5(2) . . ?
C14 C11 C13 109.6(2) . . ?
C12 C11 C6 112.4(2) . . ?
C12 C11 C13 106.9(2) . . ?
C12 C11 C14 107.8(2) . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C25 C28 C30 109.0(2) . . ?
C31 C28 C25 109.9(2) . . ?
C31 C28 C30 108.4(3) . . ?
C31 C28 C29 108.3(3) . . ?
C29 C28 C25 113.0(2) . . ?
C29 C28 C30 108.1(3) . . ?
C35 C32 C27 110.5(2) . . ?
C35 C32 C34 109.1(2) . . ?
C34 C32 C27 110.5(2) . . ?
C33 C32 C27 111.5(2) . . ?
C33 C32 C35 107.0(2) . . ?
C33 C32 C34 108.1(3) . . ?
C4 C7 C9 109.0(2) . . ?
C8 C7 C4 112.0(2) . . ?
C8 C7 C9 107.4(2) . . ?
C10 C7 C4 110.0(2) . . ?
C10 C7 C8 108.5(2) . . ?
C10 C7 C9 110.0(2) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C36 H36A 109.5 . . ?
Al1 C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C40 H40A 110.1 . . ?
O3 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 O3 108.2(4) . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C37 H37A 111.7 . . ?
O3 C37 H37B 111.7 . . ?
O3 C37 C38 100.3(3) . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37A 111.7 . . ?
C38 C37 H37B 111.7 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 C37 107.4(3) . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C40 C39 C38 101.2(4) . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.4 . . ?

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
Cl1 C19 C20 C21 -179.6(2) . . . . ?
Cl1 C19 C18 C17 179.48(19) . . . . ?
Al1 O2 C22 C23 -34.7(4) . . . . ?
Al1 O2 C22 C27 145.7(2) . . . . ?
Al1 O1 C1 C2 41.9(4) . . . . ?
Al1 O1 C1 C6 -138.4(2) . . . . ?
Al1 O3 C40 C39 -179.9(3) . . . . ?
Al1 O3 C37 C38 156.7(2) . . . . ?
O2 Al1 O1 C1 6.1(3) . . . . ?
O2 Al1 O3 C40 24.4(2) . . . . ?
O2 Al1 O3 C37 -141.0(2) . . . . ?
O2 C22 C23 C15 8.6(3) . . . . ?
O2 C22 C23 C24 -177.7(2) . . . . ?
O2 C22 C27 C26 177.1(2) . . . . ?
O2 C22 C27 C32 -4.0(3) . . . . ?
O1 Al1 O2 C22 -14.0(3) . . . . ?
O1 Al1 O3 C40 142.9(2) . . . . ?
O1 Al1 O3 C37 -22.5(3) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
O1 C1 C2 C15 -5.1(3) . . . . ?
O1 C1 C6 C5 -176.4(2) . . . . ?
O1 C1 C6 C11 3.7(3) . . . . ?
O3 Al1 O2 C22 96.7(3) . . . . ?
O3 Al1 O1 C1 -103.9(2) . . . . ?
O3 C40 C39 C38 29.9(5) . . . . ?
O3 C37 C38 C39 29.2(5) . . . . ?
C22 C23 C15 C2 88.5(3) . . . . ?
C22 C23 C15 C16 -142.7(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C22 C27 C26 C25 0.8(4) . . . . ?
C22 C27 C32 C35 -59.4(3) . . . . ?
C22 C27 C32 C34 61.5(3) . . . . ?
C22 C27 C32 C33 -178.3(3) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C3 C4 C7 C8 8.3(3) . . . . ?
C3 C4 C7 C9 127.0(2) . . . . ?
C3 C4 C7 C10 -112.4(3) . . . . ?
C3 C2 C15 C23 81.6(3) . . . . ?
C3 C2 C15 C16 -47.9(3) . . . . ?
C1 C2 C15 C23 -96.4(3) . . . . ?
C1 C2 C15 C16 134.1(2) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C1 C6 C11 C13 -59.5(3) . . . . ?
C1 C6 C11 C14 61.2(3) . . . . ?
C1 C6 C11 C12 -178.9(2) . . . . ?
C23 C22 C27 C26 -2.5(3) . . . . ?
C23 C22 C27 C32 176.3(2) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
C23 C24 C25 C28 178.5(2) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C4 C3 C2 C15 -178.4(2) . . . . ?
C2 C3 C4 C5 2.8(3) . . . . ?
C2 C3 C4 C7 -176.2(2) . . . . ?
C2 C1 C6 C5 3.3(3) . . . . ?
C2 C1 C6 C11 -176.6(2) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C1 C2 C15 175.2(2) . . . . ?
C16 C21 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C15 C23 C24 C25 174.2(2) . . . . ?
C15 C16 C21 C20 -174.5(2) . . . . ?
C15 C16 C17 C18 174.2(2) . . . . ?
C24 C23 C15 C2 -85.0(3) . . . . ?
C24 C23 C15 C16 43.7(3) . . . . ?
C24 C25 C26 C27 1.5(4) . . . . ?
C24 C25 C28 C30 57.3(3) . . . . ?
C24 C25 C28 C31 -61.4(4) . . . . ?
C24 C25 C28 C29 177.5(3) . . . . ?
C5 C4 C7 C8 -170.6(2) . . . . ?
C5 C4 C7 C9 -52.0(3) . . . . ?
C5 C4 C7 C10 68.7(3) . . . . ?
C5 C6 C11 C13 120.6(3) . . . . ?
C5 C6 C11 C14 -118.7(3) . . . . ?
C5 C6 C11 C12 1.2(3) . . . . ?
C27 C22 C23 C15 -171.8(2) . . . . ?
C27 C22 C23 C24 1.9(3) . . . . ?
C26 C25 C28 C30 -122.0(3) . . . . ?
C26 C25 C28 C31 119.4(3) . . . . ?
C26 C25 C28 C29 -1.7(4) . . . . ?
C26 C27 C32 C35 119.4(3) . . . . ?
C26 C27 C32 C34 -119.7(3) . . . . ?
C26 C27 C32 C33 0.5(4) . . . . ?
C21 C16 C15 C23 -156.3(2) . . . . ?
C21 C16 C15 C2 -30.5(3) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
C20 C19 C18 C17 0.6(4) . . . . ?
C17 C16 C15 C23 29.7(3) . . . . ?
C17 C16 C15 C2 155.5(2) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C11 C6 C5 C4 179.2(2) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C28 C25 C26 C27 -179.2(2) . . . . ?
C32 C27 C26 C25 -178.1(2) . . . . ?
C7 C4 C5 C6 176.7(2) . . . . ?
C36 Al1 O2 C22 -149.7(3) . . . . ?
C36 Al1 O1 C1 141.7(2) . . . . ?
C36 Al1 O3 C40 -96.0(3) . . . . ?
C36 Al1 O3 C37 98.6(3) . . . . ?
C40 O3 C37 C38 -10.1(4) . . . . ?
C37 O3 C40 C39 -12.3(4) . . . . ?
C37 C38 C39 C40 -36.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.620
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_somesh
_database_code_depnum_ccdc_archive 'CCDC 2247652'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H40 Al N O5, 2(C4 H8 O)'
_chemical_formula_sum            'C39 H56 Al N O7'
_chemical_formula_weight         677.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H43 Al1 O4'
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.5245(3)
_cell_length_b                   19.8710(3)
_cell_length_c                   25.5065(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7361.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21002
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7970
_cell_measurement_theta_min      2.1190
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -10.00   0.50   63.40    --   10.60 -46.00 -12.00   56
  2  ω     14.00  39.00   0.50   63.40    --   10.60  46.00 136.00   50
  3  ω    -57.00 -32.00   0.50   63.40    --  -10.90 -46.00 -12.00   50
  4  ω    -32.00  12.00   0.50   63.40    --  -10.90  46.00 136.00   88
  5  ω     34.00  73.00   0.50   63.40    --   10.60  77.00-180.00   78
  6  ω    -20.00  81.00   0.50   63.40    --   10.60  57.00  90.00  202
  7  ω    -35.00  35.00   0.50   63.40    --  -10.90  77.00 -90.00  140
  8  ω    -52.00  14.00   0.50   63.40    --  -10.90 -77.00 -90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0453458000
_diffrn_orient_matrix_UB_12      -0.0088756000
_diffrn_orient_matrix_UB_13      0.0076238000
_diffrn_orient_matrix_UB_21      -0.0041157000
_diffrn_orient_matrix_UB_22      0.0307323000
_diffrn_orient_matrix_UB_23      0.0139600000
_diffrn_orient_matrix_UB_31      -0.0175620000
_diffrn_orient_matrix_UB_32      0.0158479000
_diffrn_orient_matrix_UB_33      -0.0228299000
_diffrn_oxdiff_digest_frames     
;
010aead10159aa48b5624324b78e8df19e000259b9e
;
_diffrn_oxdiff_digest_hkl        
;
0176187354fa0f2d95a5f4afead2533359504d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6262
_reflns_number_total             7746
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+3.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C25(H25A,H25B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C17(H17), C19(H19), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.52054(3) 0.51674(2) 0.55369(2) 0.01797(12) Uani 1 1 d . . . . .
O1 O 0.25949(10) 0.43087(6) 0.76962(5) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.48137(8) 0.45290(5) 0.59506(4) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.83920(8) 0.69126(6) 0.69967(4) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.63292(7) 0.54808(6) 0.55801(4) 0.0222(2) Uani 1 1 d . . . . .
O5 O 0.44412(8) 0.54201(6) 0.50150(4) 0.0203(2) Uani 1 1 d . . . . .
N1 N 0.47542(9) 0.59072(6) 0.60602(5) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.38131(10) 0.57179(8) 0.62507(6) 0.0209(3) Uani 1 1 d . U . . .
H1A H 0.3394 0.5691 0.5945 0.025 Uiso 1 1 calc R . . . .
H1B H 0.3583 0.6080 0.6483 0.025 Uiso 1 1 calc R . . . .
C2 C 0.37706(11) 0.50551(8) 0.65465(6) 0.0201(3) Uani 1 1 d . U . . .
C3 C 0.32066(11) 0.50206(8) 0.69907(6) 0.0232(3) Uani 1 1 d . U . . .
H3 H 0.2883 0.5408 0.7108 0.028 Uiso 1 1 calc R . . . .
C4 C 0.31260(12) 0.44161(8) 0.72570(6) 0.0261(4) Uani 1 1 d . U . . .
C5 C 0.36061(11) 0.38562(8) 0.70831(6) 0.0239(3) Uani 1 1 d . U . . .
H5A H 0.3537 0.3444 0.7268 0.029 Uiso 1 1 calc R . . . .
C6 C 0.41837(11) 0.38729(8) 0.66500(6) 0.0207(3) Uani 1 1 d . U . . .
C7 C 0.42604(10) 0.44902(8) 0.63731(6) 0.0200(3) Uani 1 1 d . U . . .
C8 C 0.22425(13) 0.48895(9) 0.79495(7) 0.0337(4) Uani 1 1 d . U . . .
H8A H 0.1807 0.5118 0.7716 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.2751 0.5195 0.8035 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.1926 0.4757 0.8273 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.47485(11) 0.32519(8) 0.64961(6) 0.0229(3) Uani 1 1 d . U . . .
C10 C 0.45145(13) 0.26349(8) 0.68337(7) 0.0291(4) Uani 1 1 d . U . . .
H10A H 0.4623 0.2741 0.7204 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.4905 0.2256 0.6729 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.3866 0.2515 0.6783 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.57731(12) 0.34112(9) 0.65828(7) 0.0288(4) Uani 1 1 d . U . . .
H11A H 0.5945 0.3806 0.6375 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.6146 0.3025 0.6474 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.5881 0.3504 0.6955 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.45709(12) 0.30539(8) 0.59212(6) 0.0267(4) Uani 1 1 d . U . . .
H12A H 0.3916 0.2953 0.5873 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.4938 0.2656 0.5833 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.4746 0.3428 0.5691 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.54064(11) 0.59064(8) 0.65142(6) 0.0194(3) Uani 1 1 d . U . . .
H13A H 0.5418 0.5449 0.6669 0.023 Uiso 1 1 calc R . . . .
H13B H 0.5170 0.6218 0.6785 0.023 Uiso 1 1 calc R . . . .
C14 C 0.63788(11) 0.61087(8) 0.63763(6) 0.0198(3) Uani 1 1 d . U . . .
C15 C 0.67846(11) 0.58963(8) 0.59098(6) 0.0200(3) Uani 1 1 d . U . . .
C16 C 0.76938(11) 0.61034(8) 0.57821(6) 0.0214(3) Uani 1 1 d . U . . .
C17 C 0.81774(11) 0.64573(8) 0.61617(6) 0.0235(3) Uani 1 1 d . U . . .
H17 H 0.8790 0.6595 0.6088 0.028 Uiso 1 1 calc R . . . .
C18 C 0.77952(11) 0.66176(8) 0.66471(6) 0.0229(3) Uani 1 1 d . U . . .
C19 C 0.68831(11) 0.64697(8) 0.67483(6) 0.0208(3) Uani 1 1 d . U . . .
H19 H 0.6603 0.6611 0.7066 0.025 Uiso 1 1 calc R . . . .
C20 C 0.80344(14) 0.71045(10) 0.74898(7) 0.0369(4) Uani 1 1 d . U . . .
H20A H 0.7584 0.7466 0.7442 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.8537 0.7264 0.7714 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.7735 0.6717 0.7655 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.81337(12) 0.59206(9) 0.52529(6) 0.0279(4) Uani 1 1 d . U . . .
C22 C 0.75188(14) 0.61465(11) 0.47975(6) 0.0395(5) Uani 1 1 d . U . . .
H22A H 0.6921 0.5920 0.4822 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.7813 0.6029 0.4464 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.7429 0.6635 0.4815 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.82862(14) 0.51581(10) 0.52290(8) 0.0380(5) Uani 1 1 d . U . . .
H23A H 0.8705 0.5022 0.5511 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.8556 0.5038 0.4889 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.7695 0.4927 0.5271 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.90780(13) 0.62593(11) 0.51787(7) 0.0385(5) Uani 1 1 d . U . . .
H24A H 0.9008 0.6749 0.5205 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.9325 0.6143 0.4833 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.9502 0.6102 0.5451 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.47235(11) 0.65857(8) 0.57951(6) 0.0213(3) Uani 1 1 d . U . . .
H25A H 0.4298 0.6552 0.5493 0.026 Uiso 1 1 calc R . . . .
H25B H 0.5344 0.6680 0.5653 0.026 Uiso 1 1 calc R . . . .
C26 C 0.44324(11) 0.71865(8) 0.61212(6) 0.0213(3) Uani 1 1 d . U . . .
C27 C 0.50625(12) 0.75592(8) 0.64116(6) 0.0254(3) Uani 1 1 d . U . . .
H27 H 0.5688 0.7420 0.6424 0.030 Uiso 1 1 calc R . . . .
C28 C 0.47927(13) 0.81314(9) 0.66836(7) 0.0300(4) Uani 1 1 d . U . . .
H28 H 0.5232 0.8379 0.6881 0.036 Uiso 1 1 calc R . . . .
C29 C 0.38809(13) 0.83430(9) 0.66667(6) 0.0302(4) Uani 1 1 d . U . . .
H29 H 0.3695 0.8733 0.6854 0.036 Uiso 1 1 calc R . . . .
C30 C 0.32474(13) 0.79834(9) 0.63768(6) 0.0293(4) Uani 1 1 d . U . . .
H30 H 0.2625 0.8129 0.6361 0.035 Uiso 1 1 calc R . . . .
C31 C 0.35172(12) 0.74082(8) 0.61072(6) 0.0256(4) Uani 1 1 d . U . . .
H31 H 0.3075 0.7162 0.5911 0.031 Uiso 1 1 calc R . . . .
H5 H 0.3971(19) 0.5592(13) 0.5030(10) 0.057(8) Uiso 1 1 d . . . . .
O6 O 0.27357(8) 0.63610(6) 0.50573(5) 0.0333(3) Uani 1 1 d . . . . .
C32 C 0.29884(16) 0.67328(16) 0.46115(10) 0.0685(8) Uani 1 1 d . U . . .
H32A H 0.3443 0.6478 0.4401 0.082 Uiso 1 1 calc R . . . .
H32B H 0.3270 0.7166 0.4717 0.082 Uiso 1 1 calc R . . . .
C33 C 0.21426(15) 0.68560(15) 0.42984(9) 0.0605(7) Uani 1 1 d . U . . .
H33A H 0.2165 0.7303 0.4128 0.073 Uiso 1 1 calc R . . . .
H33B H 0.2065 0.6507 0.4025 0.073 Uiso 1 1 calc R . . . .
C34 C 0.13989(17) 0.6825(2) 0.46808(11) 0.0844(10) Uani 1 1 d . U . . .
H34A H 0.0885 0.6548 0.4544 0.101 Uiso 1 1 calc R . . . .
H34B H 0.1164 0.7282 0.4756 0.101 Uiso 1 1 calc R . . . .
C35 C 0.17843(13) 0.65155(10) 0.51653(7) 0.0364(4) Uani 1 1 d . U . . .
H35A H 0.1738 0.6833 0.5463 0.044 Uiso 1 1 calc R . . . .
H35B H 0.1442 0.6100 0.5255 0.044 Uiso 1 1 calc R . . . .
O7 O 0.08836(11) 0.58355(9) 0.70237(6) 0.0576(4) Uani 1 1 d . . . . .
C36 C 0.00508(17) 0.54690(16) 0.71018(9) 0.0604(7) Uani 1 1 d . U . . .
H36A H -0.0460 0.5783 0.7179 0.073 Uiso 1 1 calc R . . . .
H36B H 0.0119 0.5158 0.7403 0.073 Uiso 1 1 calc R . . . .
C37 C -0.01567(17) 0.50772(11) 0.66119(9) 0.0502(6) Uani 1 1 d . U . . .
H37A H -0.0713 0.5254 0.6435 0.060 Uiso 1 1 calc R . . . .
H37B H -0.0250 0.4594 0.6691 0.060 Uiso 1 1 calc R . . . .
C38 C 0.06993(18) 0.51815(12) 0.62753(9) 0.0544(6) Uani 1 1 d . U . . .
H38A H 0.1152 0.4816 0.6329 0.065 Uiso 1 1 calc R . . . .
H38B H 0.0541 0.5209 0.5898 0.065 Uiso 1 1 calc R . . . .
C39 C 0.10575(15) 0.58418(12) 0.64763(9) 0.0486(5) Uani 1 1 d . U . . .
H39A H 0.1725 0.5884 0.6406 0.058 Uiso 1 1 calc R . . . .
H39B H 0.0733 0.6222 0.6307 0.058 Uiso 1 1 calc R . . . .


_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 Al1 2.8811(9) 5_666 ?
Al1 O2 1.7454(12) . ?
Al1 O4 1.7505(12) . ?
Al1 O5 1.8996(12) 5_666 ?
Al1 O5 1.8045(12) . ?
Al1 N1 2.0909(13) . ?
O1 C4 1.3767(19) . ?
O1 C8 1.418(2) . ?
O2 C7 1.3464(18) . ?
O3 C18 1.3749(19) . ?
O3 C20 1.413(2) . ?
O4 C15 1.3514(18) . ?
O5 Al1 1.8996(12) 5_666 ?
N1 C1 1.4987(19) . ?
N1 C13 1.4962(19) . ?
N1 C25 1.5090(19) . ?
C1 C2 1.519(2) . ?
C2 C3 1.400(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.420(2) . ?
C6 C9 1.533(2) . ?
C9 C10 1.536(2) . ?
C9 C11 1.537(2) . ?
C9 C12 1.540(2) . ?
C13 C14 1.510(2) . ?
C14 C15 1.393(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.421(2) . ?
C16 C17 1.387(2) . ?
C16 C21 1.537(2) . ?
C17 C18 1.394(2) . ?
C18 C19 1.381(2) . ?
C21 C22 1.533(3) . ?
C21 C23 1.533(3) . ?
C21 C24 1.539(2) . ?
C25 C26 1.515(2) . ?
C26 C27 1.391(2) . ?
C26 C31 1.401(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.390(3) . ?
C29 C30 1.380(3) . ?
C30 C31 1.390(2) . ?
O6 C32 1.405(2) . ?
O6 C35 1.442(2) . ?
C32 C33 1.485(3) . ?
C33 C34 1.457(3) . ?
C34 C35 1.489(3) . ?
O7 C36 1.426(3) . ?
O7 C39 1.419(3) . ?
C36 C37 1.503(3) . ?
C37 C38 1.525(3) . ?
C38 C39 1.502(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 Al1 109.84(4) . 5_666 ?
O2 Al1 O4 121.63(6) . . ?
O2 Al1 O5 116.60(6) . . ?
O2 Al1 O5 95.13(5) . 5_666 ?
O2 Al1 N1 91.31(5) . . ?
O4 Al1 Al1 109.58(4) . 5_666 ?
O4 Al1 O5 121.40(6) . . ?
O4 Al1 O5 90.76(5) . 5_666 ?
O4 Al1 N1 90.11(5) . . ?
O5 Al1 Al1 40.14(4) . 5_666 ?
O5 Al1 Al1 37.76(4) 5_666 5_666 ?
O5 Al1 O5 77.91(6) . 5_666 ?
O5 Al1 N1 171.83(5) 5_666 . ?
O5 Al1 N1 94.73(5) . . ?
N1 Al1 Al1 134.77(4) . 5_666 ?
C4 O1 C8 116.53(13) . . ?
C7 O2 Al1 136.06(10) . . ?
C18 O3 C20 117.42(13) . . ?
C15 O4 Al1 135.47(10) . . ?
Al1 O5 Al1 102.09(6) . 5_666 ?
C1 N1 Al1 108.45(9) . . ?
C1 N1 C25 110.04(11) . . ?
C13 N1 Al1 107.15(9) . . ?
C13 N1 C1 109.03(11) . . ?
C13 N1 C25 111.50(12) . . ?
C25 N1 Al1 110.57(9) . . ?
N1 C1 C2 114.56(12) . . ?
C3 C2 C1 117.92(14) . . ?
C3 C2 C7 120.89(14) . . ?
C7 C2 C1 121.17(13) . . ?
C4 C3 C2 119.27(15) . . ?
O1 C4 C3 125.51(15) . . ?
O1 C4 C5 114.70(14) . . ?
C3 C4 C5 119.79(14) . . ?
C4 C5 C6 122.67(15) . . ?
C5 C6 C7 117.66(14) . . ?
C5 C6 C9 120.54(14) . . ?
C7 C6 C9 121.74(14) . . ?
O2 C7 C2 120.66(14) . . ?
O2 C7 C6 119.64(14) . . ?
C2 C7 C6 119.70(14) . . ?
C6 C9 C10 112.37(13) . . ?
C6 C9 C11 108.39(13) . . ?
C6 C9 C12 111.09(13) . . ?
C10 C9 C11 107.33(13) . . ?
C10 C9 C12 107.02(13) . . ?
C11 C9 C12 110.59(14) . . ?
N1 C13 C14 114.31(12) . . ?
C15 C14 C13 120.92(13) . . ?
C15 C14 C19 120.93(14) . . ?
C19 C14 C13 117.96(13) . . ?
O4 C15 C14 120.63(14) . . ?
O4 C15 C16 119.28(13) . . ?
C14 C15 C16 120.07(14) . . ?
C15 C16 C21 121.28(14) . . ?
C17 C16 C15 117.21(14) . . ?
C17 C16 C21 121.47(14) . . ?
C16 C17 C18 122.28(15) . . ?
O3 C18 C17 114.99(14) . . ?
O3 C18 C19 125.04(14) . . ?
C19 C18 C17 119.96(14) . . ?
C18 C19 C14 119.02(14) . . ?
C16 C21 C24 112.03(14) . . ?
C22 C21 C16 110.75(14) . . ?
C22 C21 C24 107.34(15) . . ?
C23 C21 C16 109.18(14) . . ?
C23 C21 C22 110.10(15) . . ?
C23 C21 C24 107.38(15) . . ?
N1 C25 C26 117.79(12) . . ?
C27 C26 C25 121.89(15) . . ?
C27 C26 C31 118.07(15) . . ?
C31 C26 C25 119.90(14) . . ?
C28 C27 C26 121.09(16) . . ?
C27 C28 C29 120.07(17) . . ?
C30 C29 C28 119.69(16) . . ?
C29 C30 C31 120.19(16) . . ?
C30 C31 C26 120.89(16) . . ?
C32 O6 C35 107.04(15) . . ?
O6 C32 C33 107.80(18) . . ?
C34 C33 C32 104.26(19) . . ?
C33 C34 C35 107.12(19) . . ?
O6 C35 C34 106.83(16) . . ?
C39 O7 C36 107.04(17) . . ?
O7 C36 C37 108.57(18) . . ?
C36 C37 C38 103.5(2) . . ?
C39 C38 C37 102.06(18) . . ?
O7 C39 C38 105.46(18) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.727
