# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_p2n_a
_database_code_depnum_ccdc_archive 'CCDC 2072656'
loop_
_audit_author_name
_audit_author_address
'Nattiya Laiwattanapaisarn'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C24 H26 Al Cl N2 O2), 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H108 Al4 Cl8 N8 O8'
_chemical_formula_weight         1917.44
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.7139(13)
_cell_length_b                   10.2393(8)
_cell_length_c                   25.3441(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.279(3)
_cell_angle_gamma                90
_cell_volume                     4559.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1062 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.9349. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Vapor diffusion crystallization using DCM as solvent and hexane as anti-solvent'
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            134693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8011
_reflns_number_total             8984
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.037
_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)+(0.0414P)²+2.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0817
_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. Others
 Fixed Sof: Cl05(0.5) Cl06(0.5) Cl1A(0.5) Cl0A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C12(H12A,H12B), C45(H45A,H45B), C13(H13A,H13B), C30(H30A,
 H30B), C4(H4A,H4B), C33(H33A,H33B), C32(H32A,H32B), C21(H21A,H21B), C22(H22A,
 H22B), C5(H5A,H5B), C44(H44A,H44B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C37(H37), C27(H27)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C11(H11A,H11B,H11C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
;
_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
Cl1 Cl 0.68126(2) 0.45314(3) 0.13482(2) 0.02135(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29266(2) 0.08107(3) 0.38761(2) 0.02469(9) Uani 1 1 d . . . . .
Al2 Al 0.40220(2) 0.07956(4) 0.43929(2) 0.01731(9) Uani 1 1 d . . . . .
Al1 Al 0.57603(2) 0.45130(4) 0.07883(2) 0.01922(10) Uani 1 1 d . . . . .
Cl05 Cl 0.3335(4) 0.9140(6) 0.2523(2) 0.0397(13) Uani 0.5 1 d . . . A 1
Cl06 Cl 0.8328(5) 0.7290(8) 0.2434(5) 0.0451(9) Uani 0.5 1 d . . . B 1
O1 O 0.59164(5) 0.32925(9) 0.03010(4) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.45507(6) 0.22249(9) 0.42598(4) 0.0209(2) Uani 1 1 d . . . . .
O4 O 0.38042(5) 0.16182(9) 0.49856(4) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.51190(6) 0.33634(9) 0.10292(4) 0.0242(2) Uani 1 1 d . . . . .
N4 N 0.46015(7) -0.02936(11) 0.39202(5) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.59780(7) 0.59700(11) 0.03035(5) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.52777(7) 0.60143(11) 0.11308(5) 0.0246(3) Uani 1 1 d . . . . .
N3 N 0.39775(7) -0.09626(11) 0.47321(5) 0.0205(2) Uani 1 1 d . . . . .
C39 C 0.49515(7) 0.24915(13) 0.38636(5) 0.0178(3) Uani 1 1 d . . . . .
C16 C 0.63119(8) 0.33581(13) -0.01080(5) 0.0189(3) Uani 1 1 d . . . . .
C34 C 0.51927(7) 0.15125(13) 0.35418(5) 0.0186(3) Uani 1 1 d . . . . .
C24 C 0.32780(8) -0.01622(15) 0.54153(5) 0.0225(3) Uani 1 1 d . . . . .
C23 C 0.35793(8) -0.11844(14) 0.51193(5) 0.0214(3) Uani 1 1 d . . . . .
C14 C 0.63678(8) 0.58208(13) -0.00928(6) 0.0225(3) Uani 1 1 d . . . . .
C31 C 0.50286(8) 0.01541(13) 0.35844(5) 0.0193(3) Uani 1 1 d . . . . .
C47 C 0.62672(8) 0.09018(13) -0.01970(6) 0.0222(3) Uani 1 1 d . . . . .
H47A H 0.636464 0.085390 0.019190 0.033 Uiso 1 1 calc GR . . . .
H47B H 0.656202 0.022449 -0.035216 0.033 Uiso 1 1 calc GR . . . .
H47C H 0.572366 0.076565 -0.031203 0.033 Uiso 1 1 calc GR . . . .
C38 C 0.51599(8) 0.37810(14) 0.37573(6) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.65546(8) 0.45605(14) -0.02889(5) 0.0215(3) Uani 1 1 d . . . . .
C35 C 0.56324(8) 0.17463(15) 0.31308(5) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.69664(8) 0.46820(14) -0.07219(6) 0.0238(3) Uani 1 1 d . . . . .
C17 C 0.64998(8) 0.22254(14) -0.03793(5) 0.0199(3) Uani 1 1 d . . . . .
C36 C 0.58452(8) 0.30052(16) 0.30232(6) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.33967(8) 0.11784(15) 0.53522(5) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.40856(8) 0.24624(16) 0.21251(6) 0.0262(3) Uani 1 1 d . . . . .
H7 H 0.389342 0.169872 0.227407 0.031 Uiso 1 1 calc R . . . .
C1 C 0.47576(8) 0.34332(14) 0.14560(6) 0.0223(3) Uani 1 1 d . . . . .
C18 C 0.69169(8) 0.23677(14) -0.08086(5) 0.0226(3) Uani 1 1 d . . . . .
H18 H 0.704600 0.160059 -0.098803 0.027 Uiso 1 1 calc R . . . .
C37 C 0.55962(8) 0.39945(15) 0.33438(6) 0.0251(3) Uani 1 1 d . . . . .
H37 H 0.573414 0.486872 0.327462 0.030 Uiso 1 1 calc R . . . .
C3 C 0.48863(8) 0.58767(14) 0.15255(6) 0.0248(3) Uani 1 1 d . . . . .
C6 C 0.44716(8) 0.23108(14) 0.16824(6) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.71576(8) 0.35797(15) -0.09914(5) 0.0245(3) Uani 1 1 d . . . . .
C29 C 0.43090(9) -0.20801(14) 0.44798(6) 0.0249(3) Uani 1 1 d . . . . .
H29A H 0.396492 -0.284355 0.447245 0.030 Uiso 1 1 calc R . . . .
H29B H 0.480412 -0.232043 0.468286 0.030 Uiso 1 1 calc R . . . .
C12 C 0.55604(9) 0.73094(14) 0.10054(6) 0.0285(3) Uani 1 1 d . . . . .
H12A H 0.602357 0.752265 0.125150 0.034 Uiso 1 1 calc R . . . .
H12B H 0.516966 0.797987 0.104708 0.034 Uiso 1 1 calc R . . . .
C013 C 0.750000 0.6358(2) 0.250000 0.0294(5) Uani 1 2 d S T P . .
C10 C 0.45888(9) 0.09842(14) 0.14481(6) 0.0286(3) Uani 1 1 d . . . . .
H10A H 0.434699 0.031745 0.164770 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.513502 0.080316 0.146904 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.436049 0.096948 0.107510 0.043 Uiso 1 1 calc GR . . . .
C015 C 0.250000 1.0117(2) 0.250000 0.0261(4) Uani 1 2 d S T P . .
C45 C 0.33471(9) -0.24874(15) 0.53282(6) 0.0280(3) Uani 1 1 d . . . . .
H45A H 0.380055 -0.300402 0.546926 0.034 Uiso 1 1 calc R . . . .
H45B H 0.304455 -0.299459 0.504333 0.034 Uiso 1 1 calc R . . . .
C8 C 0.39610(8) 0.36671(16) 0.23662(6) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.57428(9) 0.73005(14) 0.04353(6) 0.0277(3) Uani 1 1 d . . . . .
H13A H 0.528855 0.756516 0.019018 0.033 Uiso 1 1 calc R . . . .
H13B H 0.615774 0.792706 0.039621 0.033 Uiso 1 1 calc R . . . .
C9 C 0.42549(8) 0.47564(15) 0.21445(6) 0.0266(3) Uani 1 1 d . . . . .
C26 C 0.30754(8) 0.20340(17) 0.56994(6) 0.0260(3) Uani 1 1 d . . . . .
C30 C 0.44189(10) -0.16855(14) 0.39162(6) 0.0314(4) Uani 1 1 d . . . . .
H30A H 0.483806 -0.219696 0.379385 0.038 Uiso 1 1 calc R . . . .
H30B H 0.394800 -0.185553 0.367140 0.038 Uiso 1 1 calc R . . . .
C4 C 0.46310(9) 0.69230(15) 0.18871(6) 0.0301(3) Uani 1 1 d . . . . .
H4A H 0.425896 0.751816 0.168612 0.036 Uiso 1 1 calc R . . . .
H4B H 0.507080 0.744196 0.205117 0.036 Uiso 1 1 calc R . . . .
C33 C 0.57955(9) 0.04734(16) 0.28643(6) 0.0272(3) Uani 1 1 d . . . . .
H33A H 0.635054 0.032447 0.288403 0.033 Uiso 1 1 calc R . . . .
H33B H 0.557125 0.047525 0.248611 0.033 Uiso 1 1 calc R . . . .
C2 C 0.46385(8) 0.46339(14) 0.16957(6) 0.0241(3) Uani 1 1 d . . . . .
C46 C 0.28621(8) -0.06809(17) 0.58005(6) 0.0282(3) Uani 1 1 d . . . . .
C32 C 0.54204(8) -0.05867(15) 0.31789(6) 0.0251(3) Uani 1 1 d . . . . .
H32A H 0.504688 -0.109941 0.293940 0.030 Uiso 1 1 calc R . . . .
H32B H 0.580914 -0.118876 0.335755 0.030 Uiso 1 1 calc R . . . .
C21 C 0.71212(9) 0.61096(15) -0.08231(6) 0.0288(3) Uani 1 1 d . . . . .
H21A H 0.693157 0.635166 -0.119447 0.035 Uiso 1 1 calc R . . . .
H21B H 0.767305 0.629884 -0.075570 0.035 Uiso 1 1 calc R . . . .
C27 C 0.26494(8) 0.14925(19) 0.60717(6) 0.0327(4) Uani 1 1 d . . . . .
H27 H 0.242631 0.207481 0.629936 0.039 Uiso 1 1 calc R . . . .
C40 C 0.48945(9) 0.48621(14) 0.40867(7) 0.0296(3) Uani 1 1 d . . . . .
H40A H 0.434245 0.479754 0.408634 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.501936 0.570562 0.393682 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.514796 0.479070 0.445233 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.66845(9) 0.68580(15) -0.04273(6) 0.0286(3) Uani 1 1 d . . . . .
H22A H 0.703127 0.744813 -0.020181 0.034 Uiso 1 1 calc R . . . .
H22B H 0.626831 0.738363 -0.061987 0.034 Uiso 1 1 calc R . . . .
C48 C 0.75975(9) 0.36708(17) -0.14624(6) 0.0325(4) Uani 1 1 d . . . . .
H48A H 0.735084 0.430367 -0.171854 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.760824 0.281265 -0.163250 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.811919 0.395528 -0.134206 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.42592(9) 0.61679(16) 0.23170(7) 0.0329(4) Uani 1 1 d . . . . .
H5A H 0.455931 0.627773 0.267121 0.039 Uiso 1 1 calc R . . . .
H5B H 0.373442 0.648244 0.233419 0.039 Uiso 1 1 calc R . . . .
C11 C 0.35373(9) 0.37429(19) 0.28448(6) 0.0365(4) Uani 1 1 d . . . . .
H11A H 0.303090 0.411532 0.273974 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.381971 0.429820 0.311648 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.348567 0.286432 0.298945 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.25265(8) 0.0150(2) 0.61344(6) 0.0350(4) Uani 1 1 d . . . . .
C44 C 0.28651(9) -0.21511(17) 0.57749(6) 0.0333(4) Uani 1 1 d . . . . .
H44A H 0.234088 -0.249269 0.569035 0.040 Uiso 1 1 calc R . . . .
H44B H 0.309485 -0.252706 0.611793 0.040 Uiso 1 1 calc R . . . .
C41 C 0.63278(10) 0.33127(19) 0.25887(7) 0.0376(4) Uani 1 1 d . . . . .
H41A H 0.686654 0.319950 0.272542 0.056 Uiso 1 1 calc GR . . . .
H41B H 0.623759 0.421732 0.247103 0.056 Uiso 1 1 calc GR . . . .
H41C H 0.619246 0.272075 0.228771 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.31985(9) 0.34824(17) 0.56612(7) 0.0330(4) Uani 1 1 d . . . . .
H42A H 0.368594 0.371763 0.586648 0.050 Uiso 1 1 calc GR . . . .
H42B H 0.278536 0.394670 0.580436 0.050 Uiso 1 1 calc GR . . . .
H42C H 0.320436 0.372683 0.528789 0.050 Uiso 1 1 calc GR . . . .
C43 C 0.20455(11) -0.0374(3) 0.65403(7) 0.0515(5) Uani 1 1 d . . . . .
H43A H 0.157849 -0.075988 0.635636 0.077 Uiso 1 1 calc GR . . . .
H43B H 0.191417 0.034140 0.676896 0.077 Uiso 1 1 calc GR . . . .
H43C H 0.233278 -0.104161 0.675825 0.077 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.8296(6) 0.7366(9) 0.2486(5) 0.0536(18) Uani 0.5 1 d . . . B 2
Cl0A Cl 0.3307(4) 0.9130(6) 0.2486(3) 0.0448(14) Uani 0.5 1 d . . . A 2
H015 H 0.2543(9) 1.0617(16) 0.2821(6) 0.026(4) Uiso 1 1 d . . . . .
H013 H 0.7597(11) 0.5852(19) 0.2821(7) 0.042(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Al1 2.1951(5) . ?
Cl2 Al2 2.1994(5) . ?
Al2 O3 1.7924(10) . ?
Al2 O4 1.8059(10) . ?
Al2 N4 2.0111(12) . ?
Al2 N3 2.0009(12) . ?
Al1 O1 1.8027(10) . ?
Al1 O2 1.7959(11) . ?
Al1 N1 2.0010(13) . ?
Al1 N2 2.0089(13) . ?
Cl05 C015 1.780(8) . ?
Cl06 C013 1.775(8) . ?
O1 C16 1.3243(17) . ?
O3 C39 1.3296(16) . ?
O4 C25 1.3254(17) . ?
O2 C1 1.3268(17) . ?
N4 C31 1.2923(18) . ?
N4 C30 1.4611(18) . ?
N1 C14 1.298(2) . ?
N1 C13 1.4753(18) . ?
N2 C3 1.295(2) . ?
N2 C12 1.4666(19) . ?
N3 C23 1.2989(18) . ?
N3 C29 1.4691(18) . ?
C39 C34 1.3932(19) . ?
C39 C38 1.4061(19) . ?
C16 C15 1.4004(19) . ?
C16 C17 1.4094(19) . ?
C34 C31 1.4279(19) . ?
C34 C35 1.3982(19) . ?
C24 C23 1.430(2) . ?
C24 C25 1.401(2) . ?
C24 C46 1.400(2) . ?
C23 C45 1.5115(19) . ?
C14 C15 1.436(2) . ?
C14 C22 1.511(2) . ?
C31 C32 1.5146(18) . ?
C47 C17 1.5061(19) . ?
C38 C37 1.396(2) . ?
C38 C40 1.497(2) . ?
C15 C20 1.398(2) . ?
C35 C36 1.380(2) . ?
C35 C33 1.512(2) . ?
C20 C19 1.383(2) . ?
C20 C21 1.515(2) . ?
C17 C18 1.398(2) . ?
C36 C37 1.404(2) . ?
C36 C41 1.510(2) . ?
C25 C26 1.412(2) . ?
C7 C6 1.394(2) . ?
C7 C8 1.406(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.399(2) . ?
C18 C19 1.409(2) . ?
C3 C4 1.515(2) . ?
C3 C2 1.430(2) . ?
C6 C10 1.507(2) . ?
C19 C48 1.509(2) . ?
C29 C30 1.520(2) . ?
C12 C13 1.520(2) . ?
C013 Cl1A 1.751(9) 2_655 ?
C013 Cl1A 1.751(9) . ?
C015 Cl0A 1.755(8) . ?
C015 Cl0A 1.755(8) 2 ?
C45 C44 1.541(2) . ?
C8 C9 1.380(2) . ?
C8 C11 1.507(2) . ?
C9 C2 1.402(2) . ?
C9 C5 1.510(2) . ?
C26 C27 1.395(2) . ?
C26 C42 1.504(2) . ?
C4 C5 1.549(2) . ?
C33 C32 1.546(2) . ?
C46 C28 1.386(2) . ?
C46 C44 1.507(2) . ?
C21 C22 1.545(2) . ?
C27 C28 1.404(3) . ?
C28 C43 1.515(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al2 Cl2 108.95(4) . . ?
O3 Al2 O4 86.99(5) . . ?
O3 Al2 N4 91.29(5) . . ?
O3 Al2 N3 149.94(5) . . ?
O4 Al2 Cl2 103.10(4) . . ?
O4 Al2 N4 158.92(5) . . ?
O4 Al2 N3 92.18(5) . . ?
N4 Al2 Cl2 97.33(4) . . ?
N3 Al2 Cl2 100.51(4) . . ?
N3 Al2 N4 78.92(5) . . ?
O1 Al1 Cl1 104.92(4) . . ?
O1 Al1 N1 92.18(5) . . ?
O1 Al1 N2 159.57(5) . . ?
O2 Al1 Cl1 107.93(4) . . ?
O2 Al1 O1 86.39(5) . . ?
O2 Al1 N1 151.27(5) . . ?
O2 Al1 N2 91.86(5) . . ?
N1 Al1 Cl1 100.17(4) . . ?
N1 Al1 N2 79.66(5) . . ?
N2 Al1 Cl1 94.99(4) . . ?
C16 O1 Al1 130.04(9) . . ?
C39 O3 Al2 130.66(9) . . ?
C25 O4 Al2 128.12(9) . . ?
C1 O2 Al1 129.29(9) . . ?
C31 N4 Al2 125.53(10) . . ?
C31 N4 C30 119.27(12) . . ?
C30 N4 Al2 114.57(9) . . ?
C14 N1 Al1 123.38(10) . . ?
C14 N1 C13 118.49(12) . . ?
C13 N1 Al1 117.88(10) . . ?
C3 N2 Al1 123.32(10) . . ?
C3 N2 C12 119.79(12) . . ?
C12 N2 Al1 115.00(10) . . ?
C23 N3 Al2 122.45(10) . . ?
C23 N3 C29 118.55(12) . . ?
C29 N3 Al2 118.30(9) . . ?
O3 C39 C34 121.81(12) . . ?
O3 C39 C38 121.05(12) . . ?
C34 C39 C38 117.14(12) . . ?
O1 C16 C15 121.04(12) . . ?
O1 C16 C17 121.41(12) . . ?
C15 C16 C17 117.55(13) . . ?
C39 C34 C31 125.18(12) . . ?
C39 C34 C35 123.65(13) . . ?
C35 C34 C31 111.17(12) . . ?
C25 C24 C23 125.87(13) . . ?
C46 C24 C23 110.65(14) . . ?
C46 C24 C25 123.44(14) . . ?
N3 C23 C24 122.88(13) . . ?
N3 C23 C45 128.08(14) . . ?
C24 C23 C45 109.03(12) . . ?
N1 C14 C15 122.82(13) . . ?
N1 C14 C22 128.56(13) . . ?
C15 C14 C22 108.61(13) . . ?
N4 C31 C34 122.49(12) . . ?
N4 C31 C32 128.76(13) . . ?
C34 C31 C32 108.75(12) . . ?
C39 C38 C40 118.61(13) . . ?
C37 C38 C39 118.33(13) . . ?
C37 C38 C40 123.05(13) . . ?
C16 C15 C14 125.65(13) . . ?
C20 C15 C16 123.20(13) . . ?
C20 C15 C14 110.95(13) . . ?
C34 C35 C33 109.94(12) . . ?
C36 C35 C34 119.94(13) . . ?
C36 C35 C33 130.12(13) . . ?
C15 C20 C21 110.01(13) . . ?
C19 C20 C15 119.98(13) . . ?
C19 C20 C21 130.00(14) . . ?
C16 C17 C47 120.01(12) . . ?
C18 C17 C16 118.34(13) . . ?
C18 C17 C47 121.64(13) . . ?
C35 C36 C37 116.48(13) . . ?
C35 C36 C41 122.19(15) . . ?
C37 C36 C41 121.32(14) . . ?
O4 C25 C24 121.05(13) . . ?
O4 C25 C26 121.63(14) . . ?
C24 C25 C26 117.30(13) . . ?
C6 C7 C8 124.56(15) . . ?
O2 C1 C6 121.61(13) . . ?
O2 C1 C2 121.08(13) . . ?
C2 C1 C6 117.30(13) . . ?
C17 C18 C19 124.00(13) . . ?
C38 C37 C36 124.46(13) . . ?
N2 C3 C4 128.32(14) . . ?
N2 C3 C2 122.99(13) . . ?
C2 C3 C4 108.67(13) . . ?
C7 C6 C1 118.40(13) . . ?
C7 C6 C10 121.55(14) . . ?
C1 C6 C10 120.04(13) . . ?
C20 C19 C18 116.93(13) . . ?
C20 C19 C48 121.56(14) . . ?
C18 C19 C48 121.51(14) . . ?
N3 C29 C30 107.92(11) . . ?
N2 C12 C13 108.67(12) . . ?
Cl06 C013 Cl06 114.9(7) . 2_655 ?
Cl1A C013 Cl1A 107.7(7) 2_655 . ?
Cl05 C015 Cl05 111.7(4) . 2 ?
Cl0A C015 Cl0A 109.7(4) . 2 ?
C23 C45 C44 105.12(13) . . ?
C7 C8 C11 121.10(15) . . ?
C9 C8 C7 116.34(14) . . ?
C9 C8 C11 122.55(15) . . ?
N1 C13 C12 108.71(12) . . ?
C8 C9 C2 120.29(14) . . ?
C8 C9 C5 130.10(14) . . ?
C2 C9 C5 109.59(14) . . ?
C25 C26 C42 119.91(14) . . ?
C27 C26 C25 118.04(15) . . ?
C27 C26 C42 122.05(14) . . ?
N4 C30 C29 107.90(12) . . ?
C3 C4 C5 104.97(13) . . ?
C35 C33 C32 104.83(11) . . ?
C1 C2 C3 125.58(14) . . ?
C1 C2 C9 123.09(14) . . ?
C9 C2 C3 111.33(13) . . ?
C24 C46 C44 110.10(14) . . ?
C28 C46 C24 119.82(16) . . ?
C28 C46 C44 130.07(14) . . ?
C31 C32 C33 105.19(12) . . ?
C20 C21 C22 104.62(12) . . ?
C26 C27 C28 124.78(15) . . ?
C14 C22 C21 105.52(12) . . ?
C9 C5 C4 105.13(12) . . ?
C46 C28 C27 116.57(14) . . ?
C46 C28 C43 121.28(18) . . ?
C27 C28 C43 122.15(17) . . ?
C46 C44 C45 105.09(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kpav1_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2085880'
loop_
_audit_author_name
_audit_author_address
'Nattiya Laiwattanapaisarn'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Al N2 O3'
_chemical_formula_sum            'C23 H25 Al N2 O3'
_chemical_formula_weight         404.43
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   22.8129(8)
_cell_length_b                   15.1936(5)
_cell_length_c                   13.9917(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.4020(10)
_cell_angle_gamma                90
_cell_volume                     4627.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.430
_cell_measurement_theta_min      2.420
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0989 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.8919. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36235
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4285
_reflns_number_total             4739
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.030
_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)+(0.0352P)²+4.6474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          SQUEEZE
_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 Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B), C7(H7A,H7B), C13(H13A,H13B),
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C2(H2), C18(H18), C3(H3), C4(H4), C17(H17)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
;
_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
Al01 Al 0.64828(2) 0.47581(2) 0.48597(3) 0.01818(10) Uani 1 1 d . . . . .
O2 O 0.64651(4) 0.42015(6) 0.37021(6) 0.02133(19) Uani 1 1 d . . . . .
O3 O 0.72018(4) 0.51583(6) 0.55196(6) 0.02268(19) Uani 1 1 d . . . . .
O1 O 0.60942(4) 0.56722(6) 0.40691(6) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.65929(5) 0.35998(7) 0.55961(7) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.59580(5) 0.49229(7) 0.57907(7) 0.0190(2) Uani 1 1 d . . . . .
C12 C 0.66633(5) 0.28345(8) 0.52500(9) 0.0194(2) Uani 1 1 d . . . . .
C6 C 0.55352(5) 0.63080(8) 0.50782(9) 0.0203(2) Uani 1 1 d . . . . .
C9 C 0.56179(5) 0.56038(8) 0.57909(8) 0.0192(2) Uani 1 1 d . . . . .
C1 C 0.57728(6) 0.63345(8) 0.42613(9) 0.0211(2) Uani 1 1 d . . . . .
C20 C 0.65877(5) 0.33780(8) 0.35121(9) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.51839(6) 0.69854(9) 0.53057(9) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.66665(5) 0.27120(8) 0.42332(9) 0.0201(2) Uani 1 1 d . . . . .
C8 C 0.52603(6) 0.58112(9) 0.65123(9) 0.0224(3) Uani 1 1 d . . . . .
H8A H 0.552909 0.578087 0.721310 0.027 Uiso 1 1 calc R . . . .
H8B H 0.491604 0.539226 0.642772 0.027 Uiso 1 1 calc R . . . .
C11 C 0.65841(6) 0.37130(8) 0.66323(9) 0.0229(3) Uani 1 1 d . . . . .
H11A H 0.695881 0.402338 0.703220 0.027 Uiso 1 1 calc R . . . .
H11B H 0.656374 0.313407 0.694551 0.027 Uiso 1 1 calc R . . . .
C10 C 0.60145(6) 0.42553(8) 0.65805(9) 0.0218(3) Uani 1 1 d . . . . .
H10A H 0.564572 0.387414 0.641398 0.026 Uiso 1 1 calc R . . . .
H10B H 0.605743 0.454369 0.723239 0.026 Uiso 1 1 calc R . . . .
C15 C 0.67663(6) 0.18296(8) 0.40492(10) 0.0244(3) Uani 1 1 d . . . . .
C19 C 0.66320(6) 0.31188(9) 0.25709(9) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.659007 0.354369 0.205667 0.029 Uiso 1 1 calc R . . . .
C7 C 0.50166(6) 0.67583(9) 0.62446(10) 0.0274(3) Uani 1 1 d . . . . .
H7A H 0.456603 0.678140 0.611814 0.033 Uiso 1 1 calc R . . . .
H7B H 0.521392 0.717150 0.679366 0.033 Uiso 1 1 calc R . . . .
C2 C 0.56365(7) 0.70907(9) 0.36605(10) 0.0285(3) Uani 1 1 d . . . . .
H2 H 0.578182 0.714280 0.309371 0.034 Uiso 1 1 calc R . . . .
C18 C 0.67373(6) 0.22405(9) 0.23926(10) 0.0287(3) Uani 1 1 d . . . . .
H18 H 0.676465 0.208068 0.175094 0.034 Uiso 1 1 calc R . . . .
C13 C 0.67569(6) 0.19494(8) 0.57714(10) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.640339 0.180292 0.601481 0.029 Uiso 1 1 calc R . . . .
H13B H 0.713554 0.195096 0.634790 0.029 Uiso 1 1 calc R . . . .
C21 C 0.74207(6) 0.60301(8) 0.55580(10) 0.0269(3) Uani 1 1 d . . . . .
H21 H 0.708156 0.644135 0.557402 0.032 Uiso 1 1 calc R . . . .
C3 C 0.52896(7) 0.77640(9) 0.38917(10) 0.0330(3) Uani 1 1 d . . . . .
H3 H 0.520743 0.827236 0.347762 0.040 Uiso 1 1 calc R . . . .
C4 C 0.50557(7) 0.77248(9) 0.47102(10) 0.0313(3) Uani 1 1 d . . . . .
H4 H 0.481700 0.819238 0.484920 0.038 Uiso 1 1 calc R . . . .
C14 C 0.68115(7) 0.12813(9) 0.49674(10) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.720965 0.096747 0.518848 0.035 Uiso 1 1 calc R . . . .
H14B H 0.647493 0.084376 0.483065 0.035 Uiso 1 1 calc R . . . .
C17 C 0.68044(7) 0.15839(9) 0.31159(10) 0.0300(3) Uani 1 1 d . . . . .
H17 H 0.687382 0.098853 0.297275 0.036 Uiso 1 1 calc R . . . .
C23 C 0.76227(9) 0.62392(10) 0.46413(13) 0.0421(4) Uani 1 1 d . . . . .
H23A H 0.795332 0.583730 0.461422 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.777123 0.684739 0.468307 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.727355 0.616761 0.403570 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.79454(8) 0.61454(11) 0.65147(13) 0.0445(4) Uani 1 1 d . . . . .
H22A H 0.780795 0.597893 0.708976 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.807727 0.676207 0.658121 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.829009 0.576969 0.649186 0.067 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
Al01 O2 1.8168(9) . ?
Al01 O3 1.7340(10) . ?
Al01 O1 1.8307(9) . ?
Al01 N2 2.0167(11) . ?
Al01 N1 2.0311(10) . ?
O2 C20 1.3262(15) . ?
O3 C21 1.4110(15) . ?
O1 C1 1.3194(15) . ?
N2 C12 1.2880(16) . ?
N2 C11 1.4662(14) . ?
N1 C9 1.2932(16) . ?
N1 C10 1.4770(15) . ?
C12 C16 1.4370(16) . ?
C12 C13 1.5142(16) . ?
C6 C9 1.4360(17) . ?
C6 C1 1.4044(17) . ?
C6 C5 1.3984(17) . ?
C9 C8 1.5087(16) . ?
C1 C2 1.4025(18) . ?
C20 C16 1.4021(17) . ?
C20 C19 1.4068(16) . ?
C5 C7 1.5134(17) . ?
C5 C4 1.3770(19) . ?
C16 C15 1.3966(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.5478(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.5219(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 C14 1.5087(18) . ?
C15 C17 1.3857(18) . ?
C19 H19 0.9500 . ?
C19 C18 1.3915(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3893(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5477(18) . ?
C21 H21 1.0000 . ?
C21 C23 1.5205(18) . ?
C21 C22 1.515(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(2) . ?
C4 H4 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O2 Al01 O1 86.38(4) . . ?
O2 Al01 N2 90.88(4) . . ?
O2 Al01 N1 140.25(5) . . ?
O3 Al01 O2 113.78(4) . . ?
O3 Al01 O1 105.41(4) . . ?
O3 Al01 N2 94.62(4) . . ?
O3 Al01 N1 105.10(4) . . ?
O1 Al01 N2 159.15(5) . . ?
O1 Al01 N1 91.28(4) . . ?
N2 Al01 N1 77.71(4) . . ?
C20 O2 Al01 131.92(8) . . ?
C21 O3 Al01 128.11(8) . . ?
C1 O1 Al01 130.82(8) . . ?
C12 N2 Al01 127.32(8) . . ?
C12 N2 C11 121.19(10) . . ?
C11 N2 Al01 111.49(8) . . ?
C9 N1 Al01 124.58(8) . . ?
C9 N1 C10 117.86(10) . . ?
C10 N1 Al01 117.32(8) . . ?
N2 C12 C16 121.82(11) . . ?
N2 C12 C13 129.50(11) . . ?
C16 C12 C13 108.68(10) . . ?
C1 C6 C9 125.74(11) . . ?
C5 C6 C9 110.83(11) . . ?
C5 C6 C1 123.44(11) . . ?
N1 C9 C6 123.37(11) . . ?
N1 C9 C8 127.72(11) . . ?
C6 C9 C8 108.90(10) . . ?
O1 C1 C6 121.15(11) . . ?
O1 C1 C2 122.67(11) . . ?
C2 C1 C6 116.16(11) . . ?
O2 C20 C16 121.73(10) . . ?
O2 C20 C19 122.03(11) . . ?
C16 C20 C19 116.22(11) . . ?
C6 C5 C7 109.89(11) . . ?
C4 C5 C6 119.68(12) . . ?
C4 C5 C7 130.41(12) . . ?
C20 C16 C12 125.56(11) . . ?
C15 C16 C12 110.87(11) . . ?
C15 C16 C20 123.58(11) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C9 C8 C7 105.03(10) . . ?
H8A C8 H8B 108.8 . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
N2 C11 H11A 110.5 . . ?
N2 C11 H11B 110.5 . . ?
N2 C11 C10 106.29(9) . . ?
H11A C11 H11B 108.7 . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
N1 C10 C11 106.84(9) . . ?
N1 C10 H10A 110.4 . . ?
N1 C10 H10B 110.4 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C16 C15 C14 110.27(11) . . ?
C17 C15 C16 119.47(12) . . ?
C17 C15 C14 130.26(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.06(12) . . ?
C18 C19 H19 120.0 . . ?
C5 C7 C8 104.86(10) . . ?
C5 C7 H7A 110.8 . . ?
C5 C7 H7B 110.8 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.22(12) . . ?
C3 C2 H2 119.9 . . ?
C19 C18 H18 118.6 . . ?
C19 C18 C17 122.86(12) . . ?
C17 C18 H18 118.6 . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C12 C13 C14 105.23(10) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
O3 C21 H21 108.7 . . ?
O3 C21 C23 110.92(11) . . ?
O3 C21 C22 108.62(11) . . ?
C23 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C22 C21 C23 111.26(13) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.78(13) . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 117.72(12) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C15 C14 C13 104.89(10) . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
C15 C17 C18 117.79(12) . . ?
C15 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.012 402 101 ' '
2 1.000 0.500 0.024 402 101 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p212121
_database_code_depnum_ccdc_archive 'CCDC 2072657'
loop_
_audit_author_name
_audit_author_address
'Nattiya Laiwattanapaisarn'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 Al Cl N2 O2, C6 H6'
_chemical_formula_sum            'C42 H56 Al Cl N2 O2'
_chemical_formula_weight         683.31
_chemical_absolute_configuration syn
_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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   9.9908(6)
_cell_length_b                   12.7225(7)
_cell_length_c                   29.7257(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3778.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0931 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.9405. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'slow evaporation using benzene as solvent'
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.232
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            133165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10998
_reflns_number_total             11587
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 4716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         11587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.7180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0800
_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:
 C4(H4A,H4B), C5(H5A,H5B), C23(H23A,H23B), C22(H22A,H22B), C21(H21A,H21B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C27(H27), C39(H39), C40(H40), C41(H41), C42(H42), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C18(H18A,H18B,
 H18C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C12(H12A,H12B,H12C),
 C36(H36A,H36B,H36C)
;
_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 0.56923(4) 0.57043(3) 0.53548(2) 0.02000(8) Uani 1 1 d . . . . .
Al1 Al 0.36258(4) 0.62127(3) 0.52300(2) 0.01119(9) Uani 1 1 d . . . . .
O1 O 0.25309(11) 0.51119(8) 0.51526(3) 0.0141(2) Uani 1 1 d . . . . .
O2 O 0.29888(12) 0.63406(8) 0.57941(3) 0.0156(2) Uani 1 1 d . . . . .
N1 N 0.38756(13) 0.63467(10) 0.45674(4) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.37611(13) 0.77672(9) 0.51672(4) 0.0129(2) Uani 1 1 d . . . . .
C1 C 0.23959(14) 0.44342(11) 0.48155(4) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.28533(15) 0.46933(11) 0.43829(4) 0.0120(2) Uani 1 1 d . . . . .
C6 C 0.35503(15) 0.84394(11) 0.54878(5) 0.0126(2) Uani 1 1 d . . . . .
C8 C 0.28975(14) 0.71313(11) 0.60797(5) 0.0116(2) Uani 1 1 d . . . . .
C7 C 0.31218(14) 0.81670(11) 0.59341(5) 0.0119(2) Uani 1 1 d . . . . .
C4 C 0.46759(16) 0.72690(11) 0.44415(5) 0.0161(3) Uani 1 1 d . . . . .
H4A H 0.457380 0.742147 0.411671 0.019 Uiso 1 1 calc R . . . .
H4B H 0.563499 0.714360 0.450576 0.019 Uiso 1 1 calc R . . . .
C3 C 0.35614(15) 0.56415(11) 0.42731(4) 0.0133(2) Uani 1 1 d . . . . .
C9 C 0.25743(14) 0.69929(11) 0.65425(5) 0.0128(2) Uani 1 1 d . . . . .
C29 C 0.13113(15) 0.30533(11) 0.53313(5) 0.0135(2) Uani 1 1 d . . . . .
C28 C 0.17952(14) 0.34309(11) 0.48688(5) 0.0117(2) Uani 1 1 d . . . . .
C10 C 0.24004(15) 0.78976(11) 0.67975(5) 0.0140(3) Uani 1 1 d . . . . .
H10 H 0.216335 0.780085 0.710424 0.017 Uiso 1 1 calc R . . . .
C27 C 0.16869(15) 0.28005(11) 0.44844(5) 0.0137(3) Uani 1 1 d . . . . .
H27 H 0.127697 0.213252 0.452222 0.016 Uiso 1 1 calc R . . . .
C25 C 0.27245(15) 0.40415(11) 0.40031(5) 0.0134(3) Uani 1 1 d . . . . .
C5 C 0.41537(17) 0.81821(11) 0.47219(5) 0.0169(3) Uani 1 1 d . . . . .
H5A H 0.485856 0.872303 0.475653 0.020 Uiso 1 1 calc R . . . .
H5B H 0.337252 0.850840 0.457192 0.020 Uiso 1 1 calc R . . . .
C26 C 0.21246(15) 0.30564(11) 0.40470(5) 0.0131(2) Uani 1 1 d . . . . .
C16 C 0.29543(15) 0.90702(11) 0.62040(5) 0.0137(3) Uani 1 1 d . . . . .
C11 C 0.24663(18) 0.58813(12) 0.67464(5) 0.0180(3) Uani 1 1 d . . . . .
C31 C 0.24950(17) 0.30538(13) 0.56653(5) 0.0185(3) Uani 1 1 d . . . . .
H31A H 0.319903 0.258403 0.555448 0.028 Uiso 1 1 calc GR . . . .
H31B H 0.218570 0.280923 0.596013 0.028 Uiso 1 1 calc GR . . . .
H31C H 0.285162 0.376839 0.569325 0.028 Uiso 1 1 calc GR . . . .
C15 C 0.25395(15) 0.89505(11) 0.66481(5) 0.0138(3) Uani 1 1 d . . . . .
C23 C 0.39094(18) 0.56347(12) 0.37797(5) 0.0201(3) Uani 1 1 d . . . . .
H23A H 0.489100 0.566885 0.373663 0.024 Uiso 1 1 calc R . . . .
H23B H 0.349191 0.623902 0.362372 0.024 Uiso 1 1 calc R . . . .
C30 C 0.07447(18) 0.19301(12) 0.53160(5) 0.0202(3) Uani 1 1 d . . . . .
H30A H -0.004578 0.191416 0.512094 0.030 Uiso 1 1 calc GR . . . .
H30B H 0.049267 0.170962 0.562037 0.030 Uiso 1 1 calc GR . . . .
H30C H 0.142598 0.145067 0.519710 0.030 Uiso 1 1 calc GR . . . .
C22 C 0.33203(19) 1.00361(12) 0.59277(5) 0.0210(3) Uani 1 1 d . . . . .
H22A H 0.408329 1.041331 0.606587 0.025 Uiso 1 1 calc R . . . .
H22B H 0.254982 1.052303 0.590671 0.025 Uiso 1 1 calc R . . . .
C19 C 0.23058(16) 0.98323(12) 0.69948(5) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.1552(2) 0.11855(13) 0.38151(6) 0.0241(3) Uani 1 1 d . . . . .
H34A H 0.227176 0.093240 0.401101 0.036 Uiso 1 1 calc GR . . . .
H34B H 0.146402 0.071579 0.355544 0.036 Uiso 1 1 calc GR . . . .
H34C H 0.070790 0.119665 0.398311 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.10392(17) 0.96062(13) 0.72752(5) 0.0189(3) Uani 1 1 d . . . . .
H18A H 0.025996 0.957002 0.707554 0.028 Uiso 1 1 calc GR . . . .
H18B H 0.090892 1.017035 0.749536 0.028 Uiso 1 1 calc GR . . . .
H18C H 0.114396 0.893470 0.743279 0.028 Uiso 1 1 calc GR . . . .
C21 C 0.37028(18) 0.96164(11) 0.54583(5) 0.0183(3) Uani 1 1 d . . . . .
H21A H 0.310115 0.990896 0.522521 0.022 Uiso 1 1 calc R . . . .
H21B H 0.463685 0.980788 0.538316 0.022 Uiso 1 1 calc R . . . .
C33 C 0.18827(16) 0.22994(12) 0.36518(5) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.1320(2) 0.52735(13) 0.65221(6) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.047339 0.564246 0.657481 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.126896 0.456504 0.665029 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.148562 0.522492 0.619777 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.2214(2) 0.59214(13) 0.72566(5) 0.0254(4) Uani 1 1 d . . . . .
H14A H 0.296969 0.626908 0.740517 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.212176 0.520452 0.737317 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.139093 0.631596 0.731640 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.33462(19) 0.45870(12) 0.35989(5) 0.0204(3) Uani 1 1 d . . . . .
H24A H 0.266361 0.471711 0.336397 0.024 Uiso 1 1 calc R . . . .
H24B H 0.407077 0.415192 0.346876 0.024 Uiso 1 1 calc R . . . .
C32 C 0.01945(17) 0.37810(13) 0.55019(5) 0.0196(3) Uani 1 1 d . . . . .
H32A H 0.052203 0.450688 0.550971 0.029 Uiso 1 1 calc GR . . . .
H32B H -0.007335 0.356523 0.580529 0.029 Uiso 1 1 calc GR . . . .
H32C H -0.057761 0.373528 0.529951 0.029 Uiso 1 1 calc GR . . . .
C35 C 0.31137(19) 0.21984(13) 0.33436(6) 0.0229(3) Uani 1 1 d . . . . .
H35A H 0.321780 0.284399 0.316723 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.299194 0.160031 0.313997 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.391535 0.208664 0.352751 0.034 Uiso 1 1 calc GR . . . .
C39 C 0.7786(2) 0.67049(15) 0.65827(8) 0.0363(5) Uani 1 1 d . . . . .
H39 H 0.816884 0.616215 0.640499 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2113(2) 1.09213(12) 0.67806(6) 0.0253(4) Uani 1 1 d . . . . .
H17A H 0.294659 1.113912 0.663367 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.187729 1.143153 0.701447 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.139377 1.088768 0.655703 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.35220(19) 0.98892(15) 0.73126(6) 0.0271(4) Uani 1 1 d . . . . .
H20A H 0.366489 0.920090 0.745265 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.335504 1.041525 0.754681 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.431972 1.008751 0.714056 0.041 Uiso 1 1 calc GR . . . .
C40 C 0.8470(2) 0.70846(15) 0.69563(7) 0.0339(4) Uani 1 1 d . . . . .
H40 H 0.932807 0.681355 0.703007 0.041 Uiso 1 1 calc R . . . .
C12 C 0.3784(2) 0.52846(14) 0.66750(6) 0.0280(4) Uani 1 1 d . . . . .
H12A H 0.398468 0.524901 0.635264 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.369953 0.457107 0.679588 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.451042 0.565276 0.683092 0.042 Uiso 1 1 calc GR . . . .
C41 C 0.7895(2) 0.78588(15) 0.72202(6) 0.0288(4) Uani 1 1 d . . . . .
H41 H 0.835195 0.810981 0.747913 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6661(2) 0.82663(18) 0.71079(8) 0.0360(5) Uani 1 1 d . . . . .
H42 H 0.626696 0.879823 0.728893 0.043 Uiso 1 1 calc R . . . .
C36 C 0.0691(2) 0.27033(15) 0.33755(6) 0.0288(4) Uani 1 1 d . . . . .
H36A H -0.012711 0.265808 0.355651 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.058959 0.227312 0.310411 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.084850 0.343648 0.328944 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.5997(2) 0.7899(3) 0.67307(9) 0.0517(7) Uani 1 1 d . . . . .
H37 H 0.515266 0.818639 0.664998 0.062 Uiso 1 1 calc R . . . .
C38 C 0.6564(2) 0.7110(2) 0.64704(9) 0.0472(6) Uani 1 1 d . . . . .
H38 H 0.610257 0.685126 0.621389 0.057 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
Cl1 Al1 2.1952(6) . ?
Al1 O1 1.7919(11) . ?
Al1 O2 1.8009(11) . ?
Al1 N1 1.9926(13) . ?
Al1 N2 1.9912(12) . ?
O1 C1 1.3289(16) . ?
O2 C8 1.3195(16) . ?
N1 C4 1.4684(18) . ?
N1 C3 1.2919(18) . ?
N2 C6 1.2978(18) . ?
N2 C5 1.4781(18) . ?
C1 C2 1.4039(18) . ?
C1 C28 1.4195(19) . ?
C2 C3 1.436(2) . ?
C2 C25 1.4068(19) . ?
C6 C7 1.4364(19) . ?
C6 C21 1.5077(19) . ?
C8 C7 1.4048(19) . ?
C8 C9 1.4242(19) . ?
C7 C16 1.4114(19) . ?
C4 C5 1.522(2) . ?
C3 C23 1.5072(19) . ?
C9 C10 1.3891(19) . ?
C9 C11 1.542(2) . ?
C29 C28 1.5346(19) . ?
C29 C31 1.544(2) . ?
C29 C30 1.538(2) . ?
C29 C32 1.536(2) . ?
C28 C27 1.4000(19) . ?
C10 C15 1.418(2) . ?
C27 C26 1.4100(19) . ?
C25 C26 1.395(2) . ?
C25 C24 1.520(2) . ?
C26 C33 1.538(2) . ?
C16 C15 1.392(2) . ?
C16 C22 1.523(2) . ?
C11 C13 1.534(2) . ?
C11 C14 1.538(2) . ?
C11 C12 1.535(2) . ?
C15 C19 1.541(2) . ?
C23 C24 1.543(2) . ?
C22 C21 1.542(2) . ?
C19 C18 1.542(2) . ?
C19 C17 1.537(2) . ?
C19 C20 1.541(2) . ?
C34 C33 1.534(2) . ?
C33 C35 1.539(2) . ?
C33 C36 1.535(2) . ?
C39 C40 1.391(3) . ?
C39 C38 1.366(4) . ?
C40 C41 1.384(3) . ?
C41 C42 1.379(3) . ?
C42 C37 1.384(3) . ?
C37 C38 1.389(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
O1 Al1 Cl1 111.44(4) . . ?
O1 Al1 O2 88.53(5) . . ?
O1 Al1 N1 90.95(5) . . ?
O1 Al1 N2 143.68(6) . . ?
O2 Al1 Cl1 101.64(4) . . ?
O2 Al1 N1 163.11(6) . . ?
O2 Al1 N2 91.23(5) . . ?
N1 Al1 Cl1 94.27(4) . . ?
N2 Al1 Cl1 104.16(4) . . ?
N2 Al1 N1 79.27(5) . . ?
C1 O1 Al1 131.74(9) . . ?
C8 O2 Al1 133.82(9) . . ?
C4 N1 Al1 112.87(9) . . ?
C3 N1 Al1 125.42(10) . . ?
C3 N1 C4 120.97(12) . . ?
C6 N2 Al1 125.08(10) . . ?
C6 N2 C5 117.74(12) . . ?
C5 N2 Al1 117.17(9) . . ?
O1 C1 C2 120.36(12) . . ?
O1 C1 C28 122.83(12) . . ?
C2 C1 C28 116.80(12) . . ?
C1 C2 C3 124.46(12) . . ?
C1 C2 C25 124.54(13) . . ?
C25 C2 C3 110.96(12) . . ?
N2 C6 C7 124.59(13) . . ?
N2 C6 C21 126.54(13) . . ?
C7 C6 C21 108.87(12) . . ?
O2 C8 C7 120.39(12) . . ?
O2 C8 C9 122.89(12) . . ?
C7 C8 C9 116.73(12) . . ?
C8 C7 C6 123.94(12) . . ?
C8 C7 C16 124.72(13) . . ?
C16 C7 C6 111.33(12) . . ?
N1 C4 C5 106.48(12) . . ?
N1 C3 C2 123.30(12) . . ?
N1 C3 C23 127.37(13) . . ?
C2 C3 C23 109.27(12) . . ?
C8 C9 C11 120.58(12) . . ?
C10 C9 C8 116.94(13) . . ?
C10 C9 C11 122.46(12) . . ?
C28 C29 C31 109.55(12) . . ?
C28 C29 C30 112.36(12) . . ?
C28 C29 C32 109.63(12) . . ?
C30 C29 C31 107.54(12) . . ?
C32 C29 C31 110.11(12) . . ?
C32 C29 C30 107.61(13) . . ?
C1 C28 C29 120.98(12) . . ?
C27 C28 C1 117.18(12) . . ?
C27 C28 C29 121.83(12) . . ?
C9 C10 C15 126.84(13) . . ?
C28 C27 C26 126.60(13) . . ?
C2 C25 C24 109.14(12) . . ?
C26 C25 C2 119.58(12) . . ?
C26 C25 C24 131.27(13) . . ?
N2 C5 C4 107.99(11) . . ?
C27 C26 C33 120.73(13) . . ?
C25 C26 C27 115.27(12) . . ?
C25 C26 C33 123.94(12) . . ?
C7 C16 C22 108.79(12) . . ?
C15 C16 C7 119.03(13) . . ?
C15 C16 C22 132.17(13) . . ?
C13 C11 C9 110.09(13) . . ?
C13 C11 C14 108.85(14) . . ?
C13 C11 C12 109.33(14) . . ?
C14 C11 C9 111.62(12) . . ?
C12 C11 C9 109.83(13) . . ?
C12 C11 C14 107.05(14) . . ?
C10 C15 C19 117.61(13) . . ?
C16 C15 C10 115.43(13) . . ?
C16 C15 C19 126.85(13) . . ?
C3 C23 C24 105.06(12) . . ?
C16 C22 C21 105.55(12) . . ?
C15 C19 C18 110.48(12) . . ?
C17 C19 C15 113.46(12) . . ?
C17 C19 C18 106.82(13) . . ?
C17 C19 C20 108.08(14) . . ?
C20 C19 C15 108.95(13) . . ?
C20 C19 C18 108.93(13) . . ?
C6 C21 C22 105.44(12) . . ?
C26 C33 C35 112.42(13) . . ?
C34 C33 C26 111.75(12) . . ?
C34 C33 C35 106.47(13) . . ?
C34 C33 C36 108.13(14) . . ?
C36 C33 C26 108.72(13) . . ?
C36 C33 C35 109.24(14) . . ?
C25 C24 C23 105.55(12) . . ?
C38 C39 C40 120.2(2) . . ?
C41 C40 C39 119.7(2) . . ?
C42 C41 C40 120.1(2) . . ?
C41 C42 C37 119.9(2) . . ?
C42 C37 C38 120.0(2) . . ?
C39 C38 C37 120.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
