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

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

data_k11005-hyc-h
_database_code_depnum_ccdc_archive 'CCDC 2251090'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar Ganta'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_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         'C17 H20 Al N O2'
_chemical_formula_sum            'C17 H20 Al N O2'
_chemical_formula_weight         297.32
_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'
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                   7.9077(2)
_cell_length_b                   9.9326(2)
_cell_length_c                   11.2085(3)
_cell_angle_alpha                75.009(2)
_cell_angle_beta                 80.544(2)
_cell_angle_gamma                72.856(2)
_cell_volume                     808.91(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31095
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0050
_cell_measurement_theta_min      1.8860
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27197
_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    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      113(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 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    2.60    --   10.60  82.00 120.00  234
  2  ω    -20.00 100.00   0.50    2.60    --   10.60  57.00  60.00  240
  3  ω    -79.00  36.00   0.50    2.60    --   10.60 -77.00 150.00  230
  4  ω    -17.00 100.00   0.50    2.60    --   10.60  82.00-120.00  234
  5  ω    -79.00  36.00   0.50    2.60    --   10.60 -77.00 -60.00  230
  6  ω    -17.00 100.00   0.50    2.60    --   10.60  82.00  30.00  234
  7  ω    -17.00 100.00   0.50    2.60    --   10.60  82.00 150.00  234
  8  ω    -15.00 100.00   0.50    2.60    --   10.60  77.00   0.00  230
  9  ω    -17.00 100.00   0.50    2.60    --   10.60  82.00 -30.00  234
 10  ω    -20.00 100.00   0.50    2.60    --   10.60  57.00-150.00  240
 11  ω   -100.00  15.00   0.50    2.60    --  -10.90 -77.00-120.00  230
 12  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00  30.00  234
 13  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00   0.00  234
 14  ω    -79.00  41.00   0.50    2.60    --   10.60 -57.00  30.00  240
 15  ω    -79.00  36.00   0.50    2.60    --   10.60 -76.00-172.60  230
 16  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00-180.00  234
 17  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00  60.00  234
 18  ω    -79.00  36.00   0.50    2.60    --   10.60 -77.00  90.00  230
 19  ω    -79.00  37.00   0.50    2.60    --   10.60 -80.00-134.73  232
 20  ω    -79.00  36.00   0.50    2.60    --   10.60 -77.00 120.00  230
 21  ω    -36.00  79.00   0.50    2.60    --  -10.90  77.00 -90.00  230
 22  ω    -38.00  79.00   0.50    2.60    --  -10.90  82.00 -30.00  234
 23  ω    -41.00  79.00   0.50    2.60    --  -10.90  57.00 -90.00  240
 24  ω    -79.00 -45.00   0.50    2.60    --   10.60 -82.00 120.00   68
 25  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00 -30.00  234
 26  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00 150.00  234
 27  ω    -79.00  36.00   0.50    2.60    --   10.60 -77.00-120.00  230
 28  ω    -79.00  38.00   0.50    2.60    --   10.60 -81.00  77.90  234
 29  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00-150.00  234
 30  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00  90.00  234
 31  ω    -79.00  38.00   0.50    2.60    --   10.60 -82.00 -60.00  234
 32  ω    -41.00  79.00   0.50    2.60    --  -10.90  57.00  90.00  240
 33  ω    -38.00  79.00   0.50    2.60    --  -10.90  82.00 120.00  234
 34  ω    -36.00  79.00   0.50    2.60    --  -10.90  77.00-120.00  230
;
_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      0.0476735000
_diffrn_orient_matrix_UB_12      -0.0458244000
_diffrn_orient_matrix_UB_13      0.0503036000
_diffrn_orient_matrix_UB_21      0.0401752000
_diffrn_orient_matrix_UB_22      -0.0517240000
_diffrn_orient_matrix_UB_23      -0.0365967000
_diffrn_orient_matrix_UB_31      0.0707485000
_diffrn_orient_matrix_UB_32      0.0331968000
_diffrn_orient_matrix_UB_33      -0.0214819000
_diffrn_oxdiff_digest_frames     
;
012906203a29fbf3740197fbbd90464da3000255787
;
_diffrn_oxdiff_digest_hkl        
;
019ff641b8981f0ae3df0a9a1633158bee3694
;
_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                3147
_reflns_number_total             3458
_reflns_odcompleteness_completeness 99.79
_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 (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         0.267
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.071
_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)+(0.0514P)²+0.3207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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 -0.16031(5) 0.68250(4) 0.04486(3) 0.02281(13) Uani 1 1 d . . . . .
O1 O 0.07662(12) 0.59742(9) 0.02428(8) 0.0225(2) Uani 1 1 d . . . . .
O2 O 0.81656(14) -0.01269(11) 0.33513(10) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.24416(15) 0.37230(11) 0.08691(10) 0.0223(2) Uani 1 1 d . . . . .
C1 C 0.18035(17) 0.50459(13) 0.10329(11) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.21758(17) 0.55932(14) 0.20536(12) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.2332(2) 0.47583(15) 0.32606(12) 0.0286(3) Uani 1 1 d . . . . .
H3 H 0.228279 0.378103 0.344224 0.034 Uiso 1 1 calc R . . . .
C4 C 0.2558(2) 0.53522(16) 0.41933(13) 0.0309(3) Uani 1 1 d . . . . .
H4 H 0.264652 0.477717 0.501369 0.037 Uiso 1 1 calc R . . . .
C5 C 0.26573(19) 0.67698(15) 0.39549(13) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.2495(2) 0.75955(15) 0.27503(13) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.255958 0.856860 0.256989 0.034 Uiso 1 1 calc R . . . .
C7 C 0.22406(18) 0.70285(14) 0.18103(12) 0.0246(3) Uani 1 1 d . . . . .
H7 H 0.210989 0.761699 0.099729 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2917(3) 0.73944(18) 0.49806(14) 0.0397(4) Uani 1 1 d . . . . .
H8A H 0.248607 0.686242 0.578098 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.224965 0.841473 0.485123 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.418335 0.731215 0.497678 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.38794(18) 0.27302(14) 0.15424(11) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.36635(19) 0.14381(14) 0.23076(13) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.254781 0.122286 0.240997 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5074(2) 0.04537(14) 0.29271(13) 0.0284(3) Uani 1 1 d . . . . .
H11 H 0.491614 -0.042827 0.345186 0.034 Uiso 1 1 calc R . . . .
C12 C 0.67020(19) 0.07600(14) 0.27785(12) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.69301(19) 0.20483(15) 0.20001(13) 0.0273(3) Uani 1 1 d . . . . .
H13 H 0.804853 0.226024 0.189159 0.033 Uiso 1 1 calc R . . . .
C14 C 0.55284(19) 0.30186(14) 0.13852(12) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.569370 0.389237 0.084927 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7971(2) -0.14580(17) 0.41424(15) 0.0412(4) Uani 1 1 d . . . . .
H15A H 0.768651 -0.204024 0.365699 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.700781 -0.126338 0.479838 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.908307 -0.198672 0.451644 0.062 Uiso 1 1 calc GR . . . .
C16 C -0.1937(2) 0.89203(15) 0.00555(15) 0.0339(3) Uani 1 1 d . . . . .
H16A H -0.123012 0.920396 -0.072422 0.051 Uiso 1 1 calc GR . . . .
H16B H -0.155089 0.919440 0.072501 0.051 Uiso 1 1 calc GR . . . .
H16C H -0.319659 0.941112 -0.003113 0.051 Uiso 1 1 calc GR . . . .
C17 C -0.2551(2) 0.58809(18) 0.20728(13) 0.0353(3) Uani 1 1 d . . . . .
H17A H -0.381520 0.636262 0.222147 0.053 Uiso 1 1 calc GR . . . .
H17B H -0.190260 0.594505 0.272089 0.053 Uiso 1 1 calc GR . . . .
H17C H -0.240993 0.486269 0.208850 0.053 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 1.8174(10) . ?
Al1 N1 1.9666(11) 2_565 ?
Al1 C16 1.9584(15) . ?
Al1 C17 1.9592(15) . ?
O1 C1 1.2952(15) . ?
O2 C12 1.3705(16) . ?
O2 C15 1.4237(19) . ?
N1 C1 1.3109(16) . ?
N1 C9 1.4389(16) . ?
C1 C2 1.4893(18) . ?
C2 C3 1.3954(18) . ?
C2 C7 1.3952(18) . ?
C3 C4 1.384(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.3907(19) . ?
C5 C8 1.5068(19) . ?
C6 C7 1.3824(19) . ?
C9 C10 1.3869(18) . ?
C9 C14 1.390(2) . ?
C10 C11 1.3935(19) . ?
C11 C12 1.383(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.3821(19) . ?

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 100.50(5) . 2_565 ?
O1 Al1 C16 107.83(6) . . ?
O1 Al1 C17 108.27(6) . . ?
C16 Al1 N1 109.61(6) . 2_565 ?
C16 Al1 C17 119.35(7) . . ?
C17 Al1 N1 109.59(6) . 2_565 ?
C1 O1 Al1 129.62(8) . . ?
C12 O2 C15 116.65(12) . . ?
C1 N1 Al1 119.08(9) . 2_565 ?
C1 N1 C9 120.68(11) . . ?
C9 N1 Al1 119.86(8) . 2_565 ?
O1 C1 N1 118.09(11) . . ?
O1 C1 C2 116.26(11) . . ?
N1 C1 C2 125.64(11) . . ?
C3 C2 C1 122.43(12) . . ?
C7 C2 C1 118.45(11) . . ?
C7 C2 C3 118.95(12) . . ?
C4 C3 C2 120.08(13) . . ?
C3 C4 C5 121.35(13) . . ?
C4 C5 C6 118.18(13) . . ?
C4 C5 C8 120.59(13) . . ?
C6 C5 C8 121.22(13) . . ?
C7 C6 C5 121.32(13) . . ?
C6 C7 C2 120.10(12) . . ?
C10 C9 N1 120.34(12) . . ?
C10 C9 C14 119.13(12) . . ?
C14 C9 N1 120.46(11) . . ?
C9 C10 C11 120.39(13) . . ?
C12 C11 C10 120.04(13) . . ?
O2 C12 C11 124.64(13) . . ?
O2 C12 C13 115.60(13) . . ?
C11 C12 C13 119.75(13) . . ?
C14 C13 C12 119.95(13) . . ?
C13 C14 C9 120.73(12) . . ?

_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 2.280
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_k10911-hyc-2
_database_code_depnum_ccdc_archive 'CCDC 2251094'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar Ganta'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_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         'C13 H20 Al Cl N2 O'
_chemical_formula_sum            'C13 H20 Al Cl N2 O'
_chemical_formula_weight         282.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H40 Al2 Cl2 N4 O2'
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'
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                   8.6661(3)
_cell_length_b                   9.5072(3)
_cell_length_c                   10.4135(4)
_cell_angle_alpha                67.106(3)
_cell_angle_beta                 70.895(3)
_cell_angle_gamma                85.831(2)
_cell_volume                     745.38(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14706
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0310
_cell_measurement_theta_min      2.2380
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60959
_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    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    1.92    --   10.60  82.00 120.00  234
  2  ω    -15.00 100.00   0.50    1.92    --   10.60  77.00 -60.00  230
  3  ω    -79.00  41.00   0.50    1.92    --   10.60 -57.00-120.00  240
  4  ω    -17.00 100.00   0.50    1.92    --   10.60  82.00  30.00  234
  5  ω    -17.00 100.00   0.50    1.92    --   10.60  82.00 -30.00  234
  6  ω    -17.00 100.00   0.50    1.92    --   10.60  82.00 -90.00  234
  7  ω    -79.00  36.00   0.50    1.92    --   10.60 -77.00-180.00  230
  8  ω    -15.00 100.00   0.50    1.92    --   10.60  77.00  60.00  230
  9  ω    -41.00  79.00   0.50    1.92    --  -10.90  57.00-180.00  240
 10  ω   -100.00  17.00   0.50    1.92    --  -10.90 -82.00 120.00  234
 11  ω   -100.00  17.00   0.50    1.92    --  -10.90 -82.00  30.00  234
 12  ω    -79.00  36.00   0.50    1.92    --   10.60 -77.00  60.00  230
 13  ω    -79.00 -29.00   0.50    1.92    --   10.60 -82.00-120.00  100
 14  ω    -79.00  38.00   0.50    1.92    --   10.60 -82.00 120.00  234
 15  ω    -38.00  79.00   0.50    1.92    --  -10.90  82.00 -60.00  234
 16  ω    -41.00  79.00   0.50    1.92    --  -10.90  57.00  30.00  240
;
_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      -0.0642919000
_diffrn_orient_matrix_UB_12      -0.0555974000
_diffrn_orient_matrix_UB_13      0.0511736000
_diffrn_orient_matrix_UB_21      -0.0252023000
_diffrn_orient_matrix_UB_22      0.0010170000
_diffrn_orient_matrix_UB_23      -0.0586412000
_diffrn_orient_matrix_UB_31      0.0525714000
_diffrn_orient_matrix_UB_32      -0.0590982000
_diffrn_orient_matrix_UB_33      -0.0075415000
_diffrn_oxdiff_digest_frames     
;
0151d9576474f25d8f56d35f37423c0f9d000260dd6
;
_diffrn_oxdiff_digest_hkl        
;
01bfa5f88c6d73b2e094d54b0f9eeb635b641c
;
_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                2765
_reflns_number_total             3109
_reflns_odcompleteness_completeness 99.44
_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 (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         0.283
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.086
_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)+(0.0378P)²+0.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0869
_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), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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
Cl1 Cl 0.67963(5) 0.22600(5) -0.03877(4) 0.03900(14) Uani 1 1 d . . . . .
Al1 Al 0.04753(5) 0.60226(4) 0.60822(4) 0.01495(12) Uani 1 1 d . . . . .
O1 O 0.05541(11) 0.40322(10) 0.63011(10) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.26938(14) 0.25191(13) 0.63178(12) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.14582(14) 0.32226(12) 0.44362(12) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.15955(16) 0.32631(14) 0.56650(14) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.28568(18) 0.28467(17) 0.75395(15) 0.0214(3) Uani 1 1 d . . . . .
H2A H 0.272095 0.394938 0.732617 0.026 Uiso 1 1 calc R . . . .
H2B H 0.397668 0.263353 0.758647 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1633(2) 0.19269(19) 0.90365(16) 0.0294(4) Uani 1 1 d . . . . .
H3A H 0.051861 0.212084 0.900056 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.178788 0.223240 0.978503 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.180361 0.083443 0.928867 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.33924(18) 0.11004(15) 0.61805(15) 0.0208(3) Uani 1 1 d . . . . .
H4A H 0.415227 0.074899 0.675959 0.025 Uiso 1 1 calc R . . . .
H4B H 0.403374 0.132676 0.513468 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2102(2) -0.01805(17) 0.67084(17) 0.0284(3) Uani 1 1 d . . . . .
H5A H 0.134631 0.015710 0.613833 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.149396 -0.044355 0.775563 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.263479 -0.108083 0.657156 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.28072(17) 0.29018(15) 0.33712(14) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.42358(18) 0.38511(16) 0.26621(15) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.436187 0.464844 0.296195 0.026 Uiso 1 1 calc R . . . .
C8 C 0.54755(18) 0.36419(18) 0.15221(16) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.645196 0.428743 0.104243 0.031 Uiso 1 1 calc R . . . .
C9 C 0.52738(19) 0.24829(18) 0.10917(15) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.38783(19) 0.15134(17) 0.17886(16) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.376487 0.071090 0.149118 0.029 Uiso 1 1 calc R . . . .
C11 C 0.26432(18) 0.17294(16) 0.29311(15) 0.0212(3) Uani 1 1 d . . . . .
H11 H 0.167662 0.107030 0.341701 0.025 Uiso 1 1 calc R . . . .
C12 C 0.00752(18) 0.59651(17) 0.80647(15) 0.0220(3) Uani 1 1 d . . . . .
H12A H -0.097227 0.539903 0.872346 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.004000 0.701169 0.802977 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.095760 0.545583 0.843354 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.24856(18) 0.71040(17) 0.45143(16) 0.0241(3) Uani 1 1 d . . . . .
H13A H 0.343256 0.672113 0.483666 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.244073 0.820255 0.429950 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.258759 0.692831 0.362380 0.036 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
Cl1 C9 1.7441(15) . ?
Al1 O1 1.8147(10) . ?
Al1 N2 1.9313(12) 2_566 ?
Al1 C12 1.9575(14) . ?
Al1 C13 1.9622(15) . ?
O1 C1 1.2952(16) . ?
N1 C1 1.3491(17) . ?
N1 C2 1.4724(16) . ?
N1 C4 1.4768(17) . ?
N2 C1 1.3385(17) . ?
N2 C6 1.4326(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.392(2) . ?
C6 C11 1.3913(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(2) . ?
C9 C10 1.380(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 N2 107.22(5) . 2_566 ?
O1 Al1 C12 104.79(5) . . ?
O1 Al1 C13 107.09(6) . . ?
N2 Al1 C12 106.40(6) 2_566 . ?
N2 Al1 C13 111.98(6) 2_566 . ?
C12 Al1 C13 118.64(6) . . ?
C1 O1 Al1 134.31(8) . . ?
C1 N1 C2 118.68(11) . . ?
C1 N1 C4 122.87(11) . . ?
C2 N1 C4 116.09(11) . . ?
C1 N2 Al1 118.53(9) . 2_566 ?
C1 N2 C6 121.90(11) . . ?
C6 N2 Al1 118.61(8) . 2_566 ?
O1 C1 N1 117.70(11) . . ?
O1 C1 N2 117.26(12) . . ?
N2 C1 N1 125.00(12) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C3 114.11(11) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N1 C4 C5 113.18(12) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 120.31(12) . . ?
C11 C6 N2 120.18(12) . . ?
C11 C6 C7 119.21(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.50(13) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.18(14) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 Cl1 119.38(12) . . ?
C10 C9 Cl1 119.14(12) . . ?
C10 C9 C8 121.47(14) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.98(14) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.64(13) . . ?
C10 C11 H11 119.7 . . ?
Al1 C12 H12A 109.5 . . ?
Al1 C12 H12B 109.5 . . ?
Al1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Cl1 C9 C10 C11 -177.69(10) . . . . ?
Al1 O1 C1 N1 95.63(14) . . . . ?
Al1 O1 C1 N2 -86.78(14) . . . . ?
Al1 N2 C1 O1 -11.00(15) 2_566 . . . ?
Al1 N2 C1 N1 166.40(10) 2_566 . . . ?
Al1 N2 C6 C7 108.11(12) 2_566 . . . ?
Al1 N2 C6 C11 -65.57(15) 2_566 . . . ?
N2 Al1 O1 C1 119.95(12) 2_566 . . . ?
N2 C6 C7 C8 -173.15(12) . . . . ?
N2 C6 C11 C10 173.07(12) . . . . ?
C1 N1 C2 C3 84.77(15) . . . . ?
C1 N1 C4 C5 -57.75(17) . . . . ?
C1 N2 C6 C7 -60.46(17) . . . . ?
C1 N2 C6 C11 125.86(14) . . . . ?
C2 N1 C1 O1 -11.30(17) . . . . ?
C2 N1 C1 N2 171.32(12) . . . . ?
C2 N1 C4 C5 104.56(13) . . . . ?
C4 N1 C1 O1 150.58(12) . . . . ?
C4 N1 C1 N2 -26.81(19) . . . . ?
C4 N1 C2 C3 -78.32(15) . . . . ?
C6 N2 C1 O1 157.58(11) . . . . ?
C6 N2 C1 N1 -25.02(19) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C6 C11 C10 -0.7(2) . . . . ?
C7 C8 C9 Cl1 177.59(11) . . . . ?
C7 C8 C9 C10 -1.1(2) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C9 C10 C11 C6 -0.1(2) . . . . ?
C11 C6 C7 C8 0.6(2) . . . . ?
C12 Al1 O1 C1 -127.26(12) . . . . ?
C13 Al1 O1 C1 -0.40(13) . . . . ?

_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 2.738
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_k10908-hyc-a
_database_code_depnum_ccdc_archive 'CCDC 2251100'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar Ganta'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H23 Al N2 O2'
_chemical_formula_sum            'C14 H23 Al N2 O2'
_chemical_formula_weight         278.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H23 Al N2 O2'
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                   9.12550(10)
_cell_length_b                   9.5913(2)
_cell_length_c                   9.7627(2)
_cell_angle_alpha                74.366(2)
_cell_angle_beta                 70.847(2)
_cell_angle_gamma                82.515(2)
_cell_volume                     776.50(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14749
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.7090
_cell_measurement_theta_min      2.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50596
_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    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.044
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  38.00   0.50    1.72    --   10.60 -82.00-180.00  234
  2  ω    -17.00 100.00   0.50    1.72    --   10.60  82.00 -90.00  234
  3  ω    -17.00 100.00   0.50    1.72    --   10.60  82.00  30.00  234
  4  ω    -20.00 100.00   0.50    1.72    --   10.60  57.00-150.00  240
  5  ω    -79.00  36.00   0.50    1.72    --   10.60 -77.00 -60.00  230
  6  ω    -17.00 100.00   0.50    1.72    --   10.60  82.00 120.00  234
  7  ω    -17.00 100.00   0.50    1.72    --   10.60  82.00   0.00  234
  8  ω    -27.00 100.00   0.50    1.72    --   10.60  38.00-120.00  254
  9  ω    -17.00 100.00   0.50    1.72    --   10.60  82.00  90.00  234
 10  ω   -100.00  17.00   0.50    1.72    --  -10.90 -82.00  90.00  234
 11  ω   -100.00  17.00   0.50    1.72    --  -10.90 -82.00  30.00  234
 12  ω    -79.00  41.00   0.50    1.72    --   10.60 -57.00  30.00  240
 13  ω    -79.00  38.00   0.50    1.72    --   10.60 -82.00-120.00  234
 14  ω    -79.00  36.00   0.50    1.72    --   10.60 -77.00   0.00  230
 15  ω    -79.00  38.00   0.50    1.72    --   10.60 -82.00 120.00  234
 16  ω    -38.00  28.00   0.50    1.72    --  -10.90  82.00  18.99  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      0.0809343000
_diffrn_orient_matrix_UB_12      0.0107232000
_diffrn_orient_matrix_UB_13      -0.0290027000
_diffrn_orient_matrix_UB_21      -0.0126020000
_diffrn_orient_matrix_UB_22      0.0666972000
_diffrn_orient_matrix_UB_23      0.0213841000
_diffrn_orient_matrix_UB_31      0.0086857000
_diffrn_orient_matrix_UB_32      -0.0366907000
_diffrn_orient_matrix_UB_33      0.0706064000
_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                2914
_reflns_number_total             3266
_reflns_odcompleteness_completeness 99.53
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.073
_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)+(0.0502P)²+0.2176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0989
_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), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C)
;
_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 0.03664(4) 0.60658(4) 0.61881(4) 0.01780(12) Uani 1 1 d . . . . .
O1 O 0.03831(10) 0.41204(9) 0.64132(10) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.65198(11) 0.13694(11) 0.01018(11) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.23033(12) 0.24048(12) 0.65881(12) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.14217(12) 0.31380(11) 0.44375(12) 0.0189(2) Uani 1 1 d . . . . .
C1 C 0.14093(14) 0.32192(13) 0.57914(14) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.21901(15) 0.26212(15) 0.80622(15) 0.0226(3) Uani 1 1 d . . . . .
H2A H 0.212348 0.168752 0.877565 0.027 Uiso 1 1 calc R U . . .
H2B H 0.124798 0.319333 0.840826 0.027 Uiso 1 1 calc R U . . .
C3 C 0.35718(16) 0.33790(18) 0.79976(17) 0.0314(3) Uani 1 1 d . . . . .
H3A H 0.361502 0.432097 0.732501 0.047 Uiso 1 1 calc R U . . .
H3B H 0.450704 0.281836 0.764966 0.047 Uiso 1 1 calc R U . . .
H3C H 0.347092 0.347897 0.897720 0.047 Uiso 1 1 calc R U . . .
C4 C 0.31463(17) 0.10496(15) 0.62825(17) 0.0288(3) Uani 1 1 d . . . . .
H4A H 0.388549 0.076276 0.684147 0.035 Uiso 1 1 calc R U . . .
H4B H 0.372105 0.121003 0.522736 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2041(2) -0.01530(17) 0.6713(2) 0.0406(4) Uani 1 1 d . . . . .
H5A H 0.135150 0.010336 0.611413 0.061 Uiso 1 1 calc R U . . .
H5B H 0.144835 -0.029192 0.774930 0.061 Uiso 1 1 calc R U . . .
H5C H 0.262255 -0.103380 0.654742 0.061 Uiso 1 1 calc R U . . .
C6 C 0.27698(14) 0.26543(14) 0.33806(14) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.27347(14) 0.14483(14) 0.28538(14) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.185161 0.090732 0.324067 0.025 Uiso 1 1 calc R U . . .
C8 C 0.40003(15) 0.10480(14) 0.17613(15) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.396810 0.023765 0.142282 0.027 Uiso 1 1 calc R U . . .
C9 C 0.53220(14) 0.18597(15) 0.11693(14) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.53714(15) 0.30677(15) 0.16735(15) 0.0246(3) Uani 1 1 d . . . . .
H10 H 0.625194 0.361230 0.128218 0.030 Uiso 1 1 calc R U . . .
C11 C 0.40867(15) 0.34567(14) 0.27730(15) 0.0231(3) Uani 1 1 d . . . . .
H11 H 0.411494 0.427201 0.310535 0.028 Uiso 1 1 calc R U . . .
C12 C 0.78132(16) 0.22747(18) -0.06716(17) 0.0331(3) Uani 1 1 d . . . . .
H12A H 0.853213 0.185661 -0.143758 0.050 Uiso 1 1 calc R U . . .
H12B H 0.832116 0.235557 0.002115 0.050 Uiso 1 1 calc R U . . .
H12C H 0.745441 0.321966 -0.111742 0.050 Uiso 1 1 calc R U . . .
C13 C -0.00460(16) 0.63256(15) 0.82087(15) 0.0253(3) Uani 1 1 d . . . . .
H13A H -0.099319 0.587751 0.885248 0.038 Uiso 1 1 calc R U . . .
H13B H -0.014313 0.734162 0.817742 0.038 Uiso 1 1 calc R U . . .
H13C H 0.079648 0.588496 0.858493 0.038 Uiso 1 1 calc R U . . .
C14 C 0.23101(15) 0.68251(15) 0.47001(15) 0.0258(3) Uani 1 1 d . . . . .
H14A H 0.313958 0.657326 0.513680 0.039 Uiso 1 1 calc R U . . .
H14B H 0.219627 0.786055 0.438185 0.039 Uiso 1 1 calc R U . . .
H14C H 0.254401 0.641246 0.385488 0.039 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 1.8177(9) . ?
Al1 N2 1.9227(11) 2_566 ?
Al1 C13 1.9617(13) . ?
Al1 C14 1.9653(14) . ?
O1 C1 1.3005(15) . ?
O2 C9 1.3729(15) . ?
O2 C12 1.4305(17) . ?
N1 C1 1.3429(16) . ?
N1 C2 1.4775(16) . ?
N1 C4 1.4725(17) . ?
N2 C1 1.3412(16) . ?
N2 C6 1.4386(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5112(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.513(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.3945(17) . ?
C6 C11 1.3840(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.3842(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.3927(18) . ?
C9 C10 1.3864(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.3936(18) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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 N2 105.84(4) . 2_566 ?
O1 Al1 C13 105.28(5) . . ?
O1 Al1 C14 109.40(5) . . ?
N2 Al1 C13 107.06(5) 2_566 . ?
N2 Al1 C14 112.17(6) 2_566 . ?
C13 Al1 C14 116.38(6) . . ?
C1 O1 Al1 132.03(8) . . ?
C9 O2 C12 117.19(11) . . ?
C1 N1 C2 120.43(10) . . ?
C1 N1 C4 123.84(11) . . ?
C4 N1 C2 114.08(10) . . ?
C1 N2 Al1 117.56(8) . 2_566 ?
C1 N2 C6 122.98(10) . . ?
C6 N2 Al1 118.99(8) . 2_566 ?
O1 C1 N1 117.37(11) . . ?
O1 C1 N2 116.62(11) . . ?
N2 C1 N1 125.91(11) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.82(11) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.16(12) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 121.01(11) . . ?
C11 C6 N2 120.08(11) . . ?
C11 C6 C7 118.68(12) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.70(12) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.95(12) . . ?
C9 C8 H8 120.0 . . ?
O2 C9 C8 115.61(11) . . ?
O2 C9 C10 124.32(12) . . ?
C10 C9 C8 120.07(12) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.26(12) . . ?
C11 C10 H10 120.4 . . ?
C6 C11 C10 121.34(12) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 N1 101.27(13) . . . . ?
Al1 O1 C1 N2 -82.01(13) . . . . ?
Al1 N2 C1 O1 -16.05(14) 2_566 . . . ?
Al1 N2 C1 N1 160.35(10) 2_566 . . . ?
Al1 N2 C6 C7 -67.73(14) 2_566 . . . ?
Al1 N2 C6 C11 106.75(12) 2_566 . . . ?
O2 C9 C10 C11 -179.46(12) . . . . ?
N2 Al1 O1 C1 121.32(11) 2_566 . . . ?
N2 C6 C7 C8 175.54(11) . . . . ?
N2 C6 C11 C10 -175.65(12) . . . . ?
C1 N1 C2 C3 -106.05(14) . . . . ?
C1 N1 C4 C5 -71.53(17) . . . . ?
C1 N2 C6 C7 120.30(14) . . . . ?
C1 N2 C6 C11 -65.21(17) . . . . ?
C2 N1 C1 O1 -4.58(17) . . . . ?
C2 N1 C1 N2 179.05(11) . . . . ?
C2 N1 C4 C5 93.85(13) . . . . ?
C4 N1 C1 O1 159.93(12) . . . . ?
C4 N1 C1 N2 -16.5(2) . . . . ?
C4 N1 C2 C3 88.02(14) . . . . ?
C6 N2 C1 O1 156.03(11) . . . . ?
C6 N2 C1 N1 -27.57(19) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C7 C6 C11 C10 -1.0(2) . . . . ?
C7 C8 C9 O2 179.46(11) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C6 0.6(2) . . . . ?
C11 C6 C7 C8 0.97(19) . . . . ?
C12 O2 C9 C8 172.02(12) . . . . ?
C12 O2 C9 C10 -8.57(19) . . . . ?
C13 Al1 O1 C1 -125.50(11) . . . . ?
C14 Al1 O1 C1 0.27(12) . . . . ?

_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 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_k11104-hyc-b_autored
_database_code_depnum_ccdc_archive 'CCDC 2251101'
loop_
_audit_author_name
_audit_author_address
'Prasanna Kumar Ganta'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_audit_creation_date             2022-04-16
_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         'C38 H48 Al2 N2 O2'
_chemical_formula_sum            'C38 H48 Al2 N2 O2'
_chemical_formula_weight         618.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H48 Al2 N2 O2'
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                   8.8582(2)
_cell_length_b                   9.1762(2)
_cell_length_c                   12.8820(2)
_cell_angle_alpha                100.483(2)
_cell_angle_beta                 98.099(2)
_cell_angle_gamma                90.645(2)
_cell_volume                     1018.63(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16087
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9190
_cell_measurement_theta_min      1.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25684
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    7.34    --   10.60  82.00 -90.00  234
  2  ω    -20.00 100.00   0.50    7.34    --   10.60  57.00-120.00  240
  3  ω    -17.00 100.00   0.50    7.34    --   10.60  82.00 -60.00  234
  4  ω    -17.00 100.00   0.50    7.34    --   10.60  82.00 150.00  234
  5  ω    -79.00  48.00   0.50    7.34    --   10.60 -38.00  60.00  254
  6  ω    -79.00  41.00   0.50    7.34    --   10.60 -57.00 -30.00  240
  7  ω    -79.00  48.00   0.50    7.34    --   10.60 -38.00  30.00  254
  8  ω    -17.00 100.00   0.50    7.34    --   10.60  82.00   0.00  234
  9  ω    -17.00 100.00   0.50    7.34    --   10.60  82.00-150.00  234
 10  ω    -41.00  79.00   0.50    7.34    --  -10.90  57.00  90.00  240
 11  ω   -100.00  17.00   0.50    7.34    --  -10.90 -82.00 -60.00  234
 12  ω   -100.00  17.00   0.50    7.34    --  -10.90 -82.00   0.00  234
 13  ω    -41.00  76.00   0.50    7.34    --  -10.90  57.00-120.00  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      0.0121538000
_diffrn_orient_matrix_UB_12      -0.0242394000
_diffrn_orient_matrix_UB_13      -0.0535818000
_diffrn_orient_matrix_UB_21      -0.0375823000
_diffrn_orient_matrix_UB_22      0.0626613000
_diffrn_orient_matrix_UB_23      -0.0146423000
_diffrn_orient_matrix_UB_31      0.0706455000
_diffrn_orient_matrix_UB_32      0.0409203000
_diffrn_orient_matrix_UB_33      0.0108545000
_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                3246
_reflns_number_total             3589
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_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         0.431
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     660
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.110
_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)+(0.0549P)²+2.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim N1 \\sim O1 \\sim Al1: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
3. Others
 Fixed Sof: C6(0.5) H6(0.5) C7(0.5) H7(0.5) C20(0.5) H20(0.5) C21(0.5) H21(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C13(H13), C20(H20), C21(H21)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,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
Al1 Al 0.08611(9) 0.39869(10) 0.37188(6) 0.0252(2) Uani 1 1 d . U . . .
O1 O 0.0298(2) 0.3455(2) 0.48985(14) 0.0238(4) Uani 1 1 d . U . . .
N1 N 0.0695(2) 0.4589(3) 0.66098(17) 0.0238(5) Uani 1 1 d . U . . .
C1 C 0.1035(3) 0.3557(3) 0.5857(2) 0.0215(5) Uani 1 1 d . U . . .
C2 C 0.2186(3) 0.2404(3) 0.6012(2) 0.0240(6) Uani 1 1 d . U . . .
C3 C 0.3643(3) 0.2731(4) 0.6522(3) 0.0371(7) Uani 1 1 d . U . . .
H3 H 0.395232 0.370843 0.681566 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4658(4) 0.1609(4) 0.6601(3) 0.0451(8) Uani 1 1 d . U . . .
H4 H 0.565551 0.185492 0.692608 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4239(3) 0.0134(4) 0.6213(2) 0.0325(7) Uani 1 1 d . U . . .
C6 C 0.2793(9) -0.0117(9) 0.5945(6) 0.0306(13) Uani 0.5 1 d . U P . .
H6 H 0.242450 -0.109636 0.581136 0.037 Uiso 0.5 1 calc R U P . .
C7 C 0.1736(8) 0.0991(8) 0.5842(6) 0.0301(12) Uani 0.5 1 d . U P . .
H7 H 0.070363 0.072874 0.565155 0.036 Uiso 0.5 1 calc R U P . .
C8 C 0.5340(4) -0.1086(4) 0.6338(3) 0.0468(9) Uani 1 1 d . U . . .
H8A H 0.632483 -0.078632 0.620355 0.070 Uiso 1 1 calc R U . . .
H8B H 0.497498 -0.197047 0.583987 0.070 Uiso 1 1 calc R U . . .
H8C H 0.542052 -0.127773 0.705202 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1302(3) 0.4573(4) 0.7715(2) 0.0294(6) Uani 1 1 d . U . . .
C10 C 0.2461(3) 0.5587(4) 0.8237(2) 0.0336(7) Uani 1 1 d . U . . .
C11 C 0.2979(4) 0.5576(4) 0.9315(2) 0.0450(8) Uani 1 1 d . U . . .
H11 H 0.376686 0.623533 0.967341 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2351(4) 0.4609(5) 0.9859(3) 0.0520(9) Uani 1 1 d . U . . .
C13 C 0.1186(4) 0.3641(5) 0.9318(3) 0.0508(9) Uani 1 1 d . U . . .
H13 H 0.074778 0.300143 0.968409 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0637(3) 0.3583(4) 0.8244(3) 0.0392(7) Uani 1 1 d . U . . .
C15 C 0.3186(4) 0.6634(4) 0.7674(3) 0.0379(7) Uani 1 1 d . U . . .
H15A H 0.403051 0.617324 0.736916 0.057 Uiso 1 1 calc R U . . .
H15B H 0.354432 0.752060 0.817277 0.057 Uiso 1 1 calc R U . . .
H15C H 0.244999 0.688194 0.711733 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2936(5) 0.4608(7) 1.1024(3) 0.0836(17) Uani 1 1 d . U . . .
H16A H 0.334737 0.366168 1.109460 0.125 Uiso 1 1 calc R U . . .
H16B H 0.211137 0.478938 1.143508 0.125 Uiso 1 1 calc R U . . .
H16C H 0.371924 0.537158 1.127859 0.125 Uiso 1 1 calc R U . . .
C17 C -0.0604(4) 0.2451(5) 0.7680(3) 0.0556(10) Uani 1 1 d . U . . .
H17A H -0.131290 0.289893 0.720769 0.083 Uiso 1 1 calc R U . . .
H17B H -0.113098 0.210984 0.819773 0.083 Uiso 1 1 calc R U . . .
H17C H -0.015669 0.162707 0.727578 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2868(3) 0.5034(4) 0.4106(2) 0.0303(7) Uani 1 1 d . U . . .
H18A H 0.279023 0.593008 0.460952 0.045 Uiso 1 1 calc R U . . .
H18B H 0.320174 0.527397 0.347737 0.045 Uiso 1 1 calc R U . . .
H18C H 0.359151 0.440955 0.441887 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0605(4) 0.2246(4) 0.2559(3) 0.0499(10) Uani 1 1 d . U . . .
H19A H 0.156560 0.178234 0.251599 0.075 Uiso 1 1 calc R U . . .
H19B H 0.024993 0.255221 0.189559 0.075 Uiso 1 1 calc R U . . .
H19C H -0.012683 0.155343 0.269885 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1827(7) 0.0927(7) 0.5341(6) 0.0248(11) Uani 0.5 1 d . U P . .
H20 H 0.095688 0.077087 0.483178 0.030 Uiso 0.5 1 calc R U P . .
C21 C 0.2778(8) -0.0221(8) 0.5467(6) 0.0276(13) Uani 0.5 1 d . U P . .
H21 H 0.252199 -0.118268 0.510287 0.033 Uiso 0.5 1 calc R U P . .


_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 1.810(2) . ?
Al1 N1 1.966(2) 2_566 ?
Al1 C18 1.967(3) . ?
Al1 C19 1.966(3) . ?
O1 C1 1.299(3) . ?
N1 C1 1.297(4) . ?
N1 C9 1.452(3) . ?
C1 C2 1.497(4) . ?
C2 C3 1.367(4) . ?
C2 C7 1.322(8) . ?
C2 C20 1.474(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 C6 1.286(8) . ?
C5 C8 1.509(4) . ?
C5 C21 1.493(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(10) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.389(5) . ?
C9 C14 1.401(5) . ?
C10 C11 1.401(4) . ?
C10 C15 1.495(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 C13 1.375(6) . ?
C12 C16 1.517(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(5) . ?
C14 C17 1.513(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.375(10) . ?
C21 H21 0.9300 . ?

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 101.77(9) . 2_566 ?
O1 Al1 C18 108.86(11) . . ?
O1 Al1 C19 108.62(15) . . ?
N1 Al1 C18 109.00(12) 2_566 . ?
C19 Al1 N1 108.64(12) . 2_566 ?
C19 Al1 C18 118.63(15) . . ?
C1 O1 Al1 130.90(17) . . ?
C1 N1 Al1 119.96(18) . 2_566 ?
C1 N1 C9 120.1(2) . . ?
C9 N1 Al1 119.42(17) . 2_566 ?
O1 C1 C2 116.2(2) . . ?
N1 C1 O1 119.0(2) . . ?
N1 C1 C2 124.8(2) . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 C20 118.7(3) . . ?
C7 C2 C1 119.7(4) . . ?
C7 C2 C3 115.7(4) . . ?
C7 C2 C20 26.3(3) . . ?
C20 C2 C1 115.9(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C8 121.8(3) . . ?
C4 C5 C21 118.1(4) . . ?
C6 C5 C4 114.1(4) . . ?
C6 C5 C8 122.7(5) . . ?
C6 C5 C21 23.6(3) . . ?
C21 C5 C8 118.9(4) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.2(7) . . ?
C7 C6 H6 117.9 . . ?
C2 C7 C6 121.0(6) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 119.5(3) . . ?
C10 C9 C14 121.7(3) . . ?
C14 C9 N1 118.7(3) . . ?
C9 C10 C11 117.9(3) . . ?
C9 C10 C15 121.9(3) . . ?
C11 C10 C15 120.1(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C16 120.9(4) . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C16 120.6(4) . . ?
C12 C13 H13 118.7 . . ?
C12 C13 C14 122.5(4) . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C17 122.3(3) . . ?
C13 C14 C9 117.6(3) . . ?
C13 C14 C17 120.1(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 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 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 H20 120.0 . . ?
C21 C20 C2 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C5 C21 H21 121.3 . . ?
C20 C21 C5 117.5(6) . . ?
C20 C21 H21 121.3 . . ?

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 N1 104.1(3) . . . . ?
Al1 O1 C1 C2 -78.5(3) . . . . ?
Al1 N1 C1 O1 -2.2(3) 2_566 . . . ?
Al1 N1 C1 C2 -179.4(2) 2_566 . . . ?
Al1 N1 C9 C10 -82.2(3) 2_566 . . . ?
Al1 N1 C9 C14 94.2(3) 2_566 . . . ?
O1 C1 C2 C3 131.6(3) . . . . ?
O1 C1 C2 C7 -61.8(5) . . . . ?
O1 C1 C2 C20 -32.3(4) . . . . ?
N1 Al1 O1 C1 -121.1(2) 2_566 . . . ?
N1 C1 C2 C3 -51.2(4) . . . . ?
N1 C1 C2 C7 115.4(5) . . . . ?
N1 C1 C2 C20 145.0(4) . . . . ?
N1 C9 C10 C11 177.7(2) . . . . ?
N1 C9 C10 C15 -4.4(4) . . . . ?
N1 C9 C14 C13 -176.7(3) . . . . ?
N1 C9 C14 C17 4.9(4) . . . . ?
C1 N1 C9 C10 106.3(3) . . . . ?
C1 N1 C9 C14 -77.3(3) . . . . ?
C1 C2 C3 C4 -177.7(3) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C1 C2 C20 C21 -176.6(5) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C2 C20 C21 C5 -6.4(9) . . . . ?
C3 C2 C7 C6 -14.6(9) . . . . ?
C3 C2 C20 C21 18.7(8) . . . . ?
C3 C4 C5 C6 -11.2(6) . . . . ?
C3 C4 C5 C8 -177.7(3) . . . . ?
C3 C4 C5 C21 14.7(6) . . . . ?
C4 C5 C6 C7 12.3(9) . . . . ?
C4 C5 C21 C20 -9.7(8) . . . . ?
C5 C6 C7 C2 0.6(11) . . . . ?
C6 C5 C21 C20 76.3(14) . . . . ?
C7 C2 C3 C4 15.2(6) . . . . ?
C7 C2 C20 C21 -71.7(10) . . . . ?
C8 C5 C6 C7 178.7(6) . . . . ?
C8 C5 C21 C20 -177.6(5) . . . . ?
C9 N1 C1 O1 169.2(2) . . . . ?
C9 N1 C1 C2 -7.9(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
C10 C9 C14 C17 -178.8(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C16 179.6(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -0.9(5) . . . . ?
C12 C13 C14 C17 177.5(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C14 C9 C10 C15 179.3(3) . . . . ?
C15 C10 C11 C12 -179.1(3) . . . . ?
C16 C12 C13 C14 -178.5(3) . . . . ?
C18 Al1 O1 C1 -6.1(3) . . . . ?
C19 Al1 O1 C1 124.4(2) . . . . ?
C20 C2 C3 C4 -14.3(5) . . . . ?
C20 C2 C7 C6 88.7(12) . . . . ?
C21 C5 C6 C7 -93.2(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.779 0.000 0.000 238.4 51.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.588
_oxdiff_exptl_absorpt_empirical_full_min 0.568
