# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2501916'
loop_
_audit_author_name
_audit_author_address
'Vivek Sharma'
;Iit Jodhpur Rajasthan
India
;
_audit_update_record             
;
2025-11-10 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H49 Al N4 O8 [+ solvent]'
_chemical_formula_sum            'C40 H49 Al N4 O8 [+ solvent]'
_chemical_formula_weight         740.81
_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                   9.8115(7)
_cell_length_b                   11.8924(8)
_cell_length_c                   18.6058(13)
_cell_angle_alpha                79.636(2)
_cell_angle_beta                 84.703(2)
_cell_angle_gamma                85.766(2)
_cell_volume                     2122.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1713 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.8524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788.0
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8854
_reflns_number_total             10582
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         10582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.101
_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)+(0.0550P)²+2.2784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C35(H35), C38(H38), C24(H24), C15(H15), C4(H4), C19(H19), C20(H20),
 C18(H18), C39(H39), C40(H40)
1.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C33(H33A,H33B,
 H33C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C9(H9A,H9B,
 H9C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C13(H13A,
 H13B,H13C)
1.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7(H7)
;
_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 0.27935(6) 0.55062(5) 0.21045(3) 0.01228(13) Uani 1 1 d . . . . .
O3 O 0.32779(14) 0.42249(12) 0.16306(8) 0.0152(3) Uani 1 1 d . . . . .
O6 O 0.32700(14) 0.47725(12) 0.29973(7) 0.0156(3) Uani 1 1 d . . . . .
O1 O 0.18451(14) 0.61495(12) 0.12011(8) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.25245(14) 0.69160(12) 0.23570(8) 0.0177(3) Uani 1 1 d . . . . .
O5 O -0.15081(15) 0.58723(13) 0.06981(8) 0.0201(3) Uani 1 1 d . . . . .
O8 O 0.47827(15) 0.39005(14) 0.40387(9) 0.0240(3) Uani 1 1 d . . . . .
H8 H 0.492848 0.430564 0.363689 0.036 Uiso 1 1 calc R U . . .
O7 O 0.14093(15) 0.86566(13) 0.28711(9) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.115738 0.801533 0.286801 0.034 Uiso 1 1 calc R U . . .
O4 O 0.43279(16) 0.23934(13) 0.09838(9) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.09181(16) 0.49824(14) 0.23990(9) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.46438(16) 0.58852(14) 0.16912(9) 0.0142(3) Uani 1 1 d . . . . .
N4 N 0.53473(17) 0.50685(14) 0.13161(9) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.00690(16) 0.52244(14) 0.18263(9) 0.0142(3) Uani 1 1 d . . . . .
H2 H -0.074944 0.499549 0.186031 0.017 Uiso 1 1 calc R U . . .
C16 C 0.0640(2) 0.58445(16) 0.12190(11) 0.0150(4) Uani 1 1 d . . . . .
C36 C 0.44971(19) 0.42601(16) 0.13055(10) 0.0136(4) Uani 1 1 d . . . . .
C35 C 0.53091(19) 0.67781(17) 0.17164(11) 0.0154(4) Uani 1 1 d . . . . .
H35 H 0.620305 0.680545 0.150153 0.018 Uiso 1 1 calc R U . . .
C1 C 0.2604(2) 0.42048(16) 0.35814(10) 0.0139(4) Uani 1 1 d . . . . .
C22 C 0.2768(2) 0.87018(17) 0.26327(11) 0.0170(4) Uani 1 1 d . . . . .
C37 C 0.4982(2) 0.33865(17) 0.08705(11) 0.0151(4) Uani 1 1 d . . . . .
C6 C 0.1176(2) 0.40366(16) 0.36453(11) 0.0143(4) Uani 1 1 d . . . . .
C17 C -0.0172(2) 0.61634(17) 0.05928(11) 0.0162(4) Uani 1 1 d . . . . .
C38 C 0.5981(2) 0.34007(18) 0.03148(12) 0.0200(4) Uani 1 1 d . . . . .
H38 H 0.657387 0.398047 0.013625 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3372(2) 0.77433(17) 0.23463(11) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.0570(2) 0.34123(18) 0.43183(11) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.3502(2) 0.96447(17) 0.26510(11) 0.0167(4) Uani 1 1 d . . . . .
C26 C 0.4757(2) 0.77306(17) 0.20547(11) 0.0154(4) Uani 1 1 d . . . . .
C24 C 0.4894(2) 0.95983(17) 0.23700(11) 0.0173(4) Uani 1 1 d . . . . .
H24 H 0.540380 1.022180 0.238357 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5548(2) 0.86929(17) 0.20768(11) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.04132(19) 0.44129(16) 0.30161(11) 0.0142(4) Uani 1 1 d . . . . .
H15 H -0.050172 0.423819 0.305197 0.017 Uiso 1 1 calc R U . . .
C2 C 0.3419(2) 0.36998(17) 0.41563(11) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.2874(2) 0.30046(18) 0.47726(11) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.1440(2) 0.29161(19) 0.48402(12) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.105431 0.249061 0.526967 0.025 Uiso 1 1 calc R U . . .
C31 C 0.2847(2) 1.07067(17) 0.29397(11) 0.0194(4) Uani 1 1 d . . . . .
C19 C -0.1109(2) 0.6726(2) -0.04638(12) 0.0260(5) Uani 1 1 d . . . . .
H19 H -0.123379 0.703222 -0.095115 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0981(2) 0.3262(2) 0.44728(12) 0.0235(5) Uani 1 1 d . . . . .
C20 C -0.2049(2) 0.62314(19) 0.00404(12) 0.0237(5) Uani 1 1 d . . . . .
H20 H -0.295022 0.614483 -0.004694 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0122(2) 0.6690(2) -0.01047(12) 0.0244(5) Uani 1 1 d . . . . .
H18 H 0.095634 0.697154 -0.030944 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7077(2) 0.87532(18) 0.17833(12) 0.0212(4) Uani 1 1 d . . . . .
C39 C 0.5936(3) 0.2342(2) 0.00603(13) 0.0295(5) Uani 1 1 d . . . . .
H39 H 0.648987 0.209872 -0.032198 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2195(3) 1.0376(2) 0.37276(12) 0.0261(5) Uani 1 1 d . . . . .
H32A H 0.184613 1.105534 0.390990 0.039 Uiso 1 1 calc R U . . .
H32B H 0.287363 0.997792 0.403514 0.039 Uiso 1 1 calc R U . . .
H32C H 0.145723 0.988763 0.372893 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4944(3) 0.1769(2) 0.04767(14) 0.0297(5) Uani 1 1 d . . . . .
H40 H 0.470274 0.104573 0.043008 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7243(3) 0.8831(2) 0.09423(13) 0.0281(5) Uani 1 1 d . . . . .
H30A H 0.684784 0.818709 0.081305 0.042 Uiso 1 1 calc R U . . .
H30B H 0.820015 0.882632 0.077782 0.042 Uiso 1 1 calc R U . . .
H30C H 0.678591 0.952669 0.071346 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1734(3) 1.1275(2) 0.24385(13) 0.0272(5) Uani 1 1 d . . . . .
H34A H 0.104306 1.074298 0.243977 0.041 Uiso 1 1 calc R U . . .
H34B H 0.214030 1.149299 0.194816 0.041 Uiso 1 1 calc R U . . .
H34C H 0.132423 1.194196 0.261506 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3774(2) 0.2327(2) 0.53562(12) 0.0257(5) Uani 1 1 d . . . . .
C33 C 0.3906(3) 1.15933(19) 0.29494(14) 0.0272(5) Uani 1 1 d . . . . .
H33A H 0.346626 1.223240 0.314700 0.041 Uiso 1 1 calc R U . . .
H33B H 0.428778 1.185245 0.245873 0.041 Uiso 1 1 calc R U . . .
H33C H 0.462368 1.124875 0.324839 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7973(2) 0.7733(2) 0.21630(14) 0.0271(5) Uani 1 1 d . . . . .
H29A H 0.785380 0.769764 0.268442 0.041 Uiso 1 1 calc R U . . .
H29B H 0.891916 0.783393 0.199716 0.041 Uiso 1 1 calc R U . . .
H29C H 0.770238 0.703378 0.204320 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1818(2) 0.4418(2) 0.43327(14) 0.0307(5) Uani 1 1 d . . . . .
H8A H -0.170097 0.474516 0.382186 0.046 Uiso 1 1 calc R U . . .
H8B H -0.150259 0.492888 0.461831 0.046 Uiso 1 1 calc R U . . .
H8C H -0.277017 0.429907 0.447080 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7686(3) 0.9839(2) 0.19342(16) 0.0337(6) Uani 1 1 d . . . . .
H28A H 0.722878 1.050513 0.166817 0.051 Uiso 1 1 calc R U . . .
H28B H 0.864717 0.982665 0.177902 0.051 Uiso 1 1 calc R U . . .
H28C H 0.756236 0.986093 0.244952 0.051 Uiso 1 1 calc R U . . .
C9 C -0.1434(3) 0.2413(2) 0.40159(15) 0.0337(6) Uani 1 1 d . . . . .
H9A H -0.241612 0.240067 0.406556 0.051 Uiso 1 1 calc R U . . .
H9B H -0.104054 0.166064 0.418851 0.051 Uiso 1 1 calc R U . . .
H9C H -0.112847 0.264998 0.350963 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4421(3) 0.3160(2) 0.57524(15) 0.0368(6) Uani 1 1 d . . . . .
H12A H 0.492665 0.369736 0.539927 0.055 Uiso 1 1 calc R U . . .
H12B H 0.502799 0.273798 0.609371 0.055 Uiso 1 1 calc R U . . .
H12C H 0.371034 0.356538 0.601121 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4904(3) 0.1618(2) 0.49879(15) 0.0342(6) Uani 1 1 d . . . . .
H14A H 0.449681 0.110343 0.473894 0.051 Uiso 1 1 calc R U . . .
H14B H 0.545823 0.118706 0.535275 0.051 Uiso 1 1 calc R U . . .
H14C H 0.546598 0.212012 0.464055 0.051 Uiso 1 1 calc R U . . .
C10 C -0.1363(3) 0.2763(3) 0.52876(14) 0.0388(7) Uani 1 1 d . . . . .
H10A H -0.103241 0.323604 0.559333 0.058 Uiso 1 1 calc R U . . .
H10B H -0.095188 0.200081 0.540161 0.058 Uiso 1 1 calc R U . . .
H10C H -0.234150 0.274192 0.537333 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2959(3) 0.1474(3) 0.59173(16) 0.0468(8) Uani 1 1 d . . . . .
H13A H 0.227400 0.188424 0.618890 0.070 Uiso 1 1 calc R U . . .
H13B H 0.356780 0.102678 0.624770 0.070 Uiso 1 1 calc R U . . .
H13C H 0.252244 0.097768 0.566729 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.9038(15) . ?
Al1 O6 1.8169(15) . ?
Al1 O1 1.9993(15) . ?
Al1 O2 1.8156(15) . ?
Al1 N1 1.9836(17) . ?
Al1 N3 1.9566(17) . ?
O3 C36 1.290(2) . ?
O6 C1 1.317(2) . ?
O1 C16 1.258(2) . ?
O2 C21 1.330(2) . ?
O5 C17 1.368(2) . ?
O5 C20 1.364(2) . ?
O8 H8 0.8200 . ?
O8 C2 1.367(2) . ?
O7 H7 0.8200 . ?
O7 C22 1.368(2) . ?
O4 C37 1.360(2) . ?
O4 C40 1.374(3) . ?
N1 N2 1.389(2) . ?
N1 C15 1.299(2) . ?
N3 N4 1.401(2) . ?
N3 C35 1.297(2) . ?
N4 C36 1.322(2) . ?
N2 H2 0.8600 . ?
N2 C16 1.334(3) . ?
C16 C17 1.450(3) . ?
C36 C37 1.456(3) . ?
C35 H35 0.9300 . ?
C35 C26 1.441(3) . ?
C1 C6 1.421(3) . ?
C1 C2 1.414(3) . ?
C22 C21 1.412(3) . ?
C22 C23 1.384(3) . ?
C37 C38 1.356(3) . ?
C6 C5 1.437(3) . ?
C6 C15 1.434(3) . ?
C17 C18 1.351(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.428(3) . ?
C21 C26 1.416(3) . ?
C5 C4 1.375(3) . ?
C5 C7 1.540(3) . ?
C23 C24 1.417(3) . ?
C23 C31 1.535(3) . ?
C26 C25 1.438(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(3) . ?
C25 C27 1.550(3) . ?
C15 H15 0.9300 . ?
C2 C3 1.377(3) . ?
C3 C4 1.411(3) . ?
C3 C11 1.538(3) . ?
C4 H4 0.9300 . ?
C31 C32 1.539(3) . ?
C31 C34 1.540(3) . ?
C31 C33 1.537(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.341(3) . ?
C19 C18 1.427(3) . ?
C7 C8 1.541(3) . ?
C7 C9 1.544(3) . ?
C7 C10 1.548(3) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C27 C30 1.545(3) . ?
C27 C29 1.547(3) . ?
C27 C28 1.543(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.334(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C40 H40 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C11 C12 1.539(3) . ?
C11 C14 1.529(4) . ?
C11 C13 1.531(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O1 84.77(6) . . ?
O3 Al1 N1 91.53(7) . . ?
O3 Al1 N3 80.37(7) . . ?
O6 Al1 O3 94.61(7) . . ?
O6 Al1 O1 166.43(7) . . ?
O6 Al1 N1 87.45(7) . . ?
O6 Al1 N3 96.83(7) . . ?
O2 Al1 O3 166.33(7) . . ?
O2 Al1 O6 95.63(7) . . ?
O2 Al1 O1 87.37(7) . . ?
O2 Al1 N1 97.94(7) . . ?
O2 Al1 N3 89.44(7) . . ?
N1 Al1 O1 79.02(6) . . ?
N3 Al1 O1 96.43(7) . . ?
N3 Al1 N1 171.09(7) . . ?
C36 O3 Al1 112.52(12) . . ?
C1 O6 Al1 134.68(13) . . ?
C16 O1 Al1 113.92(13) . . ?
C21 O2 Al1 132.07(13) . . ?
C20 O5 C17 105.86(16) . . ?
C2 O8 H8 109.5 . . ?
C22 O7 H7 109.5 . . ?
C37 O4 C40 105.90(17) . . ?
N2 N1 Al1 112.52(12) . . ?
C15 N1 Al1 130.17(13) . . ?
C15 N1 N2 117.20(16) . . ?
N4 N3 Al1 114.95(12) . . ?
C35 N3 Al1 129.39(14) . . ?
C35 N3 N4 115.66(16) . . ?
C36 N4 N3 107.57(16) . . ?
N1 N2 H2 123.1 . . ?
C16 N2 N1 113.81(15) . . ?
C16 N2 H2 123.1 . . ?
O1 C16 N2 120.19(17) . . ?
O1 C16 C17 121.63(18) . . ?
N2 C16 C17 118.18(17) . . ?
O3 C36 N4 124.45(18) . . ?
O3 C36 C37 119.21(17) . . ?
N4 C36 C37 116.30(17) . . ?
N3 C35 H35 117.8 . . ?
N3 C35 C26 124.42(18) . . ?
C26 C35 H35 117.8 . . ?
O6 C1 C6 124.42(17) . . ?
O6 C1 C2 115.54(17) . . ?
C2 C1 C6 119.97(18) . . ?
O7 C22 C21 116.13(18) . . ?
O7 C22 C23 122.05(18) . . ?
C23 C22 C21 121.80(19) . . ?
O4 C37 C36 118.62(17) . . ?
C38 C37 O4 110.74(18) . . ?
C38 C37 C36 130.55(19) . . ?
C1 C6 C5 118.88(17) . . ?
C1 C6 C15 118.74(17) . . ?
C15 C6 C5 122.18(17) . . ?
O5 C17 C16 116.35(17) . . ?
C18 C17 O5 110.64(18) . . ?
C18 C17 C16 133.00(19) . . ?
C37 C38 H38 127.1 . . ?
C37 C38 C39 105.80(19) . . ?
C39 C38 H38 127.1 . . ?
O2 C21 C22 114.47(18) . . ?
O2 C21 C26 125.09(18) . . ?
C22 C21 C26 120.40(18) . . ?
C6 C5 C7 123.38(18) . . ?
C4 C5 C6 117.36(18) . . ?
C4 C5 C7 119.25(19) . . ?
C22 C23 C24 116.58(18) . . ?
C22 C23 C31 122.31(19) . . ?
C24 C23 C31 121.09(18) . . ?
C21 C26 C35 118.92(17) . . ?
C21 C26 C25 118.90(18) . . ?
C25 C26 C35 122.12(18) . . ?
C23 C24 H24 117.6 . . ?
C25 C24 C23 124.75(18) . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C27 122.85(18) . . ?
C24 C25 C26 117.55(18) . . ?
C24 C25 C27 119.60(17) . . ?
N1 C15 C6 124.18(17) . . ?
N1 C15 H15 117.9 . . ?
C6 C15 H15 117.9 . . ?
O8 C2 C1 115.52(18) . . ?
O8 C2 C3 122.83(18) . . ?
C3 C2 C1 121.56(18) . . ?
C2 C3 C4 116.87(19) . . ?
C2 C3 C11 122.23(19) . . ?
C4 C3 C11 120.88(19) . . ?
C5 C4 C3 124.9(2) . . ?
C5 C4 H4 117.6 . . ?
C3 C4 H4 117.6 . . ?
C23 C31 C32 110.74(17) . . ?
C23 C31 C34 109.12(17) . . ?
C23 C31 C33 111.82(18) . . ?
C32 C31 C34 109.27(19) . . ?
C33 C31 C32 107.65(18) . . ?
C33 C31 C34 108.17(18) . . ?
C20 C19 H19 126.8 . . ?
C20 C19 C18 106.4(2) . . ?
C18 C19 H19 126.8 . . ?
C5 C7 C8 111.76(18) . . ?
C5 C7 C9 110.03(19) . . ?
C5 C7 C10 111.70(18) . . ?
C8 C7 C9 111.5(2) . . ?
C8 C7 C10 104.8(2) . . ?
C9 C7 C10 106.8(2) . . ?
O5 C20 H20 124.5 . . ?
C19 C20 O5 111.01(19) . . ?
C19 C20 H20 124.5 . . ?
C17 C18 C19 106.1(2) . . ?
C17 C18 H18 127.0 . . ?
C19 C18 H18 127.0 . . ?
C30 C27 C25 111.13(18) . . ?
C30 C27 C29 110.71(19) . . ?
C29 C27 C25 111.99(18) . . ?
C28 C27 C25 111.28(18) . . ?
C28 C27 C30 105.68(19) . . ?
C28 C27 C29 105.75(19) . . ?
C38 C39 H39 126.6 . . ?
C40 C39 C38 106.8(2) . . ?
C40 C39 H39 126.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C40 H40 124.6 . . ?
C39 C40 O4 110.8(2) . . ?
C39 C40 H40 124.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C11 C12 109.73(19) . . ?
C14 C11 C3 109.43(19) . . ?
C14 C11 C12 109.7(2) . . ?
C14 C11 C13 106.3(2) . . ?
C13 C11 C3 112.0(2) . . ?
C13 C11 C12 109.6(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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 O3 C36 N4 2.2(2) . . . . ?
Al1 O3 C36 C37 -175.36(13) . . . . ?
Al1 O6 C1 C6 -0.8(3) . . . . ?
Al1 O6 C1 C2 176.17(14) . . . . ?
Al1 O1 C16 N2 5.1(2) . . . . ?
Al1 O1 C16 C17 -175.73(14) . . . . ?
Al1 O2 C21 C22 -176.39(14) . . . . ?
Al1 O2 C21 C26 5.9(3) . . . . ?
Al1 N1 N2 C16 -5.7(2) . . . . ?
Al1 N1 C15 C6 0.4(3) . . . . ?
Al1 N3 N4 C36 3.91(19) . . . . ?
Al1 N3 C35 C26 -2.2(3) . . . . ?
O3 Al1 O6 C1 -94.46(18) . . . . ?
O3 Al1 O2 C21 -50.3(4) . . . . ?
O3 C36 C37 O4 -18.8(3) . . . . ?
O3 C36 C37 C38 157.2(2) . . . . ?
O6 Al1 O2 C21 88.06(18) . . . . ?
O6 C1 C6 C5 -179.14(18) . . . . ?
O6 C1 C6 C15 5.9(3) . . . . ?
O6 C1 C2 O8 2.1(3) . . . . ?
O6 C1 C2 C3 -174.59(18) . . . . ?
O1 Al1 O6 C1 -7.6(4) . . . . ?
O1 Al1 O2 C21 -105.21(18) . . . . ?
O1 C16 C17 O5 -174.23(17) . . . . ?
O1 C16 C17 C18 7.2(4) . . . . ?
O2 Al1 O6 C1 94.61(18) . . . . ?
O2 C21 C26 C35 2.3(3) . . . . ?
O2 C21 C26 C25 179.57(18) . . . . ?
O5 C17 C18 C19 -0.4(3) . . . . ?
O8 C2 C3 C4 177.05(19) . . . . ?
O8 C2 C3 C11 -4.4(3) . . . . ?
O7 C22 C21 O2 -0.7(3) . . . . ?
O7 C22 C21 C26 177.11(17) . . . . ?
O7 C22 C23 C24 -178.35(18) . . . . ?
O7 C22 C23 C31 0.0(3) . . . . ?
O4 C37 C38 C39 0.5(2) . . . . ?
N1 Al1 O6 C1 -3.12(18) . . . . ?
N1 Al1 O2 C21 176.27(17) . . . . ?
N1 N2 C16 O1 0.4(3) . . . . ?
N1 N2 C16 C17 -178.80(16) . . . . ?
N3 Al1 O6 C1 -175.28(18) . . . . ?
N3 Al1 O2 C21 -8.74(18) . . . . ?
N3 N4 C36 O3 -4.1(3) . . . . ?
N3 N4 C36 C37 173.57(16) . . . . ?
N3 C35 C26 C21 -3.8(3) . . . . ?
N3 C35 C26 C25 179.02(19) . . . . ?
N4 N3 C35 C26 178.01(17) . . . . ?
N4 C36 C37 O4 163.41(17) . . . . ?
N4 C36 C37 C38 -20.5(3) . . . . ?
N2 N1 C15 C6 176.18(17) . . . . ?
N2 C16 C17 O5 4.9(3) . . . . ?
N2 C16 C17 C18 -173.7(2) . . . . ?
C16 C17 C18 C19 178.3(2) . . . . ?
C36 C37 C38 C39 -175.8(2) . . . . ?
C35 N3 N4 C36 -176.25(17) . . . . ?
C35 C26 C25 C24 175.70(18) . . . . ?
C35 C26 C25 C27 -3.8(3) . . . . ?
C1 C6 C5 C4 -6.1(3) . . . . ?
C1 C6 C5 C7 174.85(19) . . . . ?
C1 C6 C15 N1 -5.5(3) . . . . ?
C1 C2 C3 C4 -6.5(3) . . . . ?
C1 C2 C3 C11 172.04(19) . . . . ?
C22 C21 C26 C35 -175.29(18) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C31 C32 56.0(3) . . . . ?
C22 C23 C31 C34 -64.3(3) . . . . ?
C22 C23 C31 C33 176.08(19) . . . . ?
C37 O4 C40 C39 -0.3(3) . . . . ?
C37 C38 C39 C40 -0.7(3) . . . . ?
C6 C1 C2 O8 179.24(17) . . . . ?
C6 C1 C2 C3 2.6(3) . . . . ?
C6 C5 C4 C3 2.1(3) . . . . ?
C6 C5 C7 C8 -51.8(3) . . . . ?
C6 C5 C7 C9 72.7(3) . . . . ?
C6 C5 C7 C10 -168.8(2) . . . . ?
C17 O5 C20 C19 0.2(2) . . . . ?
C38 C39 C40 O4 0.6(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C31 178.15(18) . . . . ?
C21 C26 C25 C24 -1.5(3) . . . . ?
C21 C26 C25 C27 179.03(18) . . . . ?
C5 C6 C15 N1 179.71(19) . . . . ?
C23 C22 C21 O2 -178.96(18) . . . . ?
C23 C22 C21 C26 -1.1(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C27 179.65(19) . . . . ?
C26 C25 C27 C30 67.0(3) . . . . ?
C26 C25 C27 C29 -57.4(3) . . . . ?
C26 C25 C27 C28 -175.5(2) . . . . ?
C24 C23 C31 C32 -125.7(2) . . . . ?
C24 C23 C31 C34 114.0(2) . . . . ?
C24 C23 C31 C33 -5.6(3) . . . . ?
C24 C25 C27 C30 -112.5(2) . . . . ?
C24 C25 C27 C29 123.1(2) . . . . ?
C24 C25 C27 C28 5.0(3) . . . . ?
C15 N1 N2 C16 177.80(17) . . . . ?
C15 C6 C5 C4 168.64(19) . . . . ?
C15 C6 C5 C7 -10.4(3) . . . . ?
C2 C1 C6 C5 4.0(3) . . . . ?
C2 C1 C6 C15 -170.94(18) . . . . ?
C2 C3 C4 C5 4.3(3) . . . . ?
C2 C3 C11 C12 67.5(3) . . . . ?
C2 C3 C11 C14 -53.0(3) . . . . ?
C2 C3 C11 C13 -170.6(2) . . . . ?
C4 C5 C7 C8 129.2(2) . . . . ?
C4 C5 C7 C9 -106.4(2) . . . . ?
C4 C5 C7 C10 12.1(3) . . . . ?
C4 C3 C11 C12 -114.0(2) . . . . ?
C4 C3 C11 C14 125.5(2) . . . . ?
C4 C3 C11 C13 7.9(3) . . . . ?
C31 C23 C24 C25 -177.67(19) . . . . ?
C7 C5 C4 C3 -178.9(2) . . . . ?
C20 O5 C17 C16 -178.75(18) . . . . ?
C20 O5 C17 C18 0.2(2) . . . . ?
C20 C19 C18 C17 0.5(3) . . . . ?
C18 C19 C20 O5 -0.4(3) . . . . ?
C40 O4 C37 C36 176.62(17) . . . . ?
C40 O4 C37 C38 -0.2(2) . . . . ?
C11 C3 C4 C5 -174.3(2) . . . . ?

_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 0.000 0.000 -0.967 352.1 65.0 ?
2 0.061 0.339 0.647 9.2 0.0 ?
3 -0.061 0.661 0.353 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
