# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_AlOC-136
_database_code_depnum_ccdc_archive 'CCDC 2304752'
loop_
_audit_author_name
_audit_author_address
liuzhuanghua
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-136
_chemical_formula_moiety         'C144 H104 Al8 N16 O40, 6[H2O], 7[C2H3N]'
_chemical_formula_sum            'C158 H137 Al8 N23 O46'
_chemical_formula_weight         3309.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      tetragonal
_space_group_IT_number           104
_space_group_name_H-M_alt        'P 4 n c'
_space_group_name_Hall           'P 4 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   17.74560(10)
_cell_length_b                   17.74560(10)
_cell_length_c                   26.2982(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8281.47(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    81105
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.7810
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3436
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            163455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.402
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -20.00   0.50    0.31    --  -77.60 125.00-180.00  182
  2  ω   -106.00  -3.00   0.50    0.31    --  -77.60  77.00 -90.00  206
  3  ω    -71.00   0.00   0.50    0.31    --  -77.60  38.00 -60.00  142
  4  ω   -111.00 -20.00   0.50    0.31    --  -77.60 125.00   0.00  182
  5  ω   -105.00  -4.00   0.50    0.31    --  -77.60  97.00  -2.00  202
  6  ω    -38.00  17.00   0.50    0.07    --   -1.02  97.00  -2.00  110
  7  ω    -71.00   0.00   0.50    0.31    --  -77.60  38.00  90.00  142
  8  ω   -152.00 -55.00   0.50    0.31    --  -77.60 -57.00  60.00  194
  9  ω   -152.00 -55.00   0.50    0.31    --  -77.60 -57.00 120.00  194
 10  ω   -152.00 -55.00   0.50    0.31    --  -77.60 -57.00 150.00  194
 11  ω    -82.00  30.00   0.50    0.07    --   -1.02 -19.00 150.00  224
 12  ω    -75.00  22.00   0.50    0.07    --   -1.02 -57.00  60.00  194
 13  ω    -75.00  22.00   0.50    0.07    --   -1.02 -57.00-180.00  194
 14  ω    -16.00  36.00   0.50    0.07    --   -1.02 -97.00-110.00  104
 15  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00-150.00   90
 16  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00 -60.00   90
 17  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00  30.00   90
 18  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00  60.00   90
 19  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00  90.00   90
 20  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00 120.00   90
 21  ω     -8.00  37.00   0.50    0.07    --   -1.02 -99.00 150.00   90
 22  ω     20.00 111.00   0.50    0.31    --   75.57-125.00  90.00  182
 23  ω      2.00 106.00   0.50    0.31    --   75.57 -99.00  90.00  208
 24  ω     20.00 111.00   0.50    0.31    --   75.57-125.00  30.00  182
 25  ω      3.00 105.00   0.50    0.31    --   75.57 -97.00-110.00  204
 26  ω     -1.00  71.00   0.50    0.31    --   75.57 -38.00 -60.00  144
 27  ω     87.00 149.00   0.50    0.31    --   75.57  97.00  -2.00  124
 28  ω     53.00 150.00   0.50    0.31    --   75.57  57.00 -30.00  194
 29  ω     -1.00  71.00   0.50    0.31    --   75.57 -38.00 150.00  144
 30  ω     -1.00  71.00   0.50    0.31    --   75.57 -38.00  60.00  144
 31  ω     47.00  76.00   0.50    0.31    --   75.57  77.00-120.00   58
 32  ω   -151.00 -87.00   0.50    0.31    --  -77.60 -97.00-110.00  128
 33  ω   -151.00 -88.00   0.50    0.31    --  -77.60 -99.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0591274000
_diffrn_orient_matrix_UB_12      0.0259736000
_diffrn_orient_matrix_UB_13      -0.0263527000
_diffrn_orient_matrix_UB_21      0.0206153000
_diffrn_orient_matrix_UB_22      0.0420494000
_diffrn_orient_matrix_UB_23      0.0398941000
_diffrn_orient_matrix_UB_31      0.0421363000
_diffrn_orient_matrix_UB_32      -0.0570543000
_diffrn_orient_matrix_UB_33      0.0174753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                8562
_reflns_number_total             9340
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 3839 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9340
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.092
_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)+(0.0980P)²+2.2407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1535
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
2. Rigid bond restraints
 C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 O9(H9), O10(H10), N1(H1), N2(H2), N3(H3), N4(H4), C3(H3A), C6(H6), C7(H7),
 C8(H8), C9(H9A), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_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 0.24509(5) 0.99230(6) 0.50437(5) 0.0427(2) Uani 1 1 d . . . . .
Al2 Al 0.16595(5) 0.82342(5) 0.49695(4) 0.0379(2) Uani 1 1 d . . . . .
O1 O 0.20072(14) 0.83630(13) 0.56555(10) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.24499(17) 0.95435(15) 0.57227(12) 0.0534(7) Uani 1 1 d . . . . .
O3 O 0.17110(12) 0.71778(13) 0.50680(10) 0.0441(6) Uani 1 1 d . . . . .
O4 O 0.05550(14) 0.67304(15) 0.52549(13) 0.0547(7) Uani 1 1 d . . . . .
O5 O 0.32193(14) 0.92298(14) 0.48697(12) 0.0500(6) Uani 1 1 d . . . . .
O6 O 0.26604(13) 0.81120(14) 0.47307(11) 0.0432(5) Uani 1 1 d . . . . .
O7 O 0.18996(14) 1.13499(14) 0.42775(10) 0.0463(6) Uani 1 1 d . . . . .
O8 O 0.25499(14) 1.02683(14) 0.43588(12) 0.0471(6) Uani 1 1 d . . . . .
O9 O 0.06665(13) 0.82389(13) 0.51938(11) 0.0452(6) Uani 1 1 d . . . . .
H9 H 0.052611 0.864327 0.541070 0.054 Uiso 1 1 calc R U . . .
O10 O 0.16973(13) 0.92584(13) 0.48616(10) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.127656 0.947166 0.469079 0.051 Uiso 1 1 calc R U . . .
N1 N 0.2284(3) 0.8165(3) 0.67292(16) 0.0724(11) Uani 1 1 d . . . . .
H1 H 0.204752 0.776076 0.661983 0.087 Uiso 1 1 calc R U . . .
N2 N 0.1283(2) 0.5324(2) 0.55523(15) 0.0543(8) Uani 1 1 d . . . . .
H2 H 0.080299 0.525319 0.562262 0.065 Uiso 1 1 calc R U . . .
N3 N 0.45428(19) 0.8682(3) 0.43845(14) 0.0600(9) Uani 1 1 d . . . . .
H3 H 0.459948 0.916930 0.443520 0.072 Uiso 1 1 calc R U . . .
N4 N 0.2506(3) 1.0077(2) 0.33061(17) 0.0740(13) Uani 1 1 d . . . . .
H4 H 0.275412 0.970199 0.344756 0.089 Uiso 1 1 calc R U . . .
C1 C 0.2280(2) 0.8904(2) 0.58964(16) 0.0470(8) Uani 1 1 d . . . . .
C2 C 0.2440(2) 0.8786(3) 0.64457(17) 0.0564(10) Uani 1 1 d . . . . .
C3 C 0.2820(3) 0.9283(3) 0.67445(17) 0.0642(12) Uani 1 1 d . . . . .
H3A H 0.299787 0.976298 0.663868 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2907(4) 0.8983(4) 0.72245(19) 0.0776(15) Uani 1 1 d . . . . .
C5 C 0.2560(3) 0.8270(3) 0.72228(19) 0.0666(12) Uani 1 1 d . . . . .
C6 C 0.2562(4) 0.7845(4) 0.7674(2) 0.0891(19) Uani 1 1 d . . . . .
H6 H 0.233207 0.736176 0.768075 0.107 Uiso 1 1 calc R U . . .
C7 C 0.2888(4) 0.8123(4) 0.8094(2) 0.0872(18) Uani 1 1 d . . . . .
H7 H 0.288702 0.783158 0.839700 0.105 Uiso 1 1 calc R U . . .
C8 C 0.3231(5) 0.8834(5) 0.8093(2) 0.103(2) Uani 1 1 d . . . . .
H8 H 0.345220 0.902138 0.839713 0.123 Uiso 1 1 calc R U . . .
C9 C 0.3250(5) 0.9253(4) 0.7672(2) 0.098(2) Uani 1 1 d . . . . .
H9A H 0.349344 0.972938 0.767338 0.118 Uiso 1 1 calc R U . . .
C10 C 0.12646(19) 0.66722(18) 0.52184(14) 0.0401(7) Uani 1 1 d . . . . .
C11 C 0.15961(18) 0.59558(19) 0.53605(14) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.23552(17) 0.58561(17) 0.52991(14) 0.0357(6) Uani 1 1 d . . . . .
H12 H 0.269843 0.622256 0.517381 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2539(2) 0.51350(19) 0.54493(15) 0.0435(8) Uani 1 1 d . . . . .
C14 C 0.1872(2) 0.47956(19) 0.56189(14) 0.0434(7) Uani 1 1 d . . . . .
C15 C 0.1892(3) 0.4040(2) 0.57870(17) 0.0527(9) Uani 1 1 d . . . . .
H15 H 0.144468 0.378787 0.588869 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2582(3) 0.3678(2) 0.57994(18) 0.0555(10) Uani 1 1 d . . . . .
H16 H 0.260797 0.317082 0.591405 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3241(2) 0.4042(2) 0.56470(19) 0.0568(10) Uani 1 1 d . . . . .
H17 H 0.370748 0.378181 0.566932 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3233(2) 0.4767(2) 0.54658(19) 0.0543(10) Uani 1 1 d . . . . .
H18 H 0.368182 0.500864 0.535583 0.065 Uiso 1 1 calc R U . . .
C19 C 0.32091(18) 0.85486(19) 0.47073(14) 0.0399(7) Uani 1 1 d . . . . .
C20 C 0.3906(2) 0.8275(3) 0.44888(15) 0.0518(9) Uani 1 1 d . . . . .
C21 C 0.4025(2) 0.7542(3) 0.43467(17) 0.0542(9) Uani 1 1 d . . . . .
H21 H 0.367032 0.714366 0.437532 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4764(2) 0.7475(3) 0.41505(19) 0.0670(13) Uani 1 1 d . . . . .
C23 C 0.5084(2) 0.8201(3) 0.41860(17) 0.0606(11) Uani 1 1 d . . . . .
C24 C 0.5829(3) 0.8312(4) 0.4031(2) 0.0760(15) Uani 1 1 d . . . . .
H24 H 0.605630 0.879537 0.405604 0.091 Uiso 1 1 calc R U . . .
C25 C 0.6223(3) 0.7714(5) 0.3845(3) 0.094(2) Uani 1 1 d . . . . .
H25 H 0.673162 0.778297 0.374272 0.112 Uiso 1 1 calc R U . . .
C26 C 0.5898(3) 0.7009(4) 0.3801(3) 0.0911(19) Uani 1 1 d . . . . .
H26 H 0.618249 0.660702 0.365879 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5189(3) 0.6881(4) 0.3956(3) 0.0839(16) Uani 1 1 d . . . . .
H27 H 0.497856 0.638973 0.393287 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2214(2) 1.0776(2) 0.41006(15) 0.0449(7) Uani 1 1 d . . . . .
C29 C 0.2194(3) 1.0657(2) 0.35592(16) 0.0551(9) Uani 1 1 d . . . . .
C30 C 0.1827(4) 1.1118(3) 0.3218(2) 0.0791(16) Uani 1 1 d . . . . .
H30 H 0.154588 1.155772 0.329867 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1943(6) 1.0823(5) 0.2732(2) 0.108(2) Uani 1 1 d . . . . .
C32 C 0.2379(4) 1.0156(4) 0.2798(2) 0.0811(17) Uani 1 1 d . . . . .
C33 C 0.2583(6) 0.9719(5) 0.2369(3) 0.130(4) Uani 1 1 d . . . . .
H33 H 0.285237 0.926036 0.241115 0.156 Uiso 1 1 calc R U . . .
C34 C 0.2397(10) 0.9953(7) 0.1912(3) 0.190(7) Uani 1 1 d . U . . .
H34 H 0.249319 0.963029 0.163118 0.228 Uiso 1 1 calc R U . . .
C35 C 0.2082(12) 1.0619(10) 0.1823(4) 0.205(5) Uani 1 1 d . U . . .
H35 H 0.203035 1.079732 0.148463 0.246 Uiso 1 1 calc R U . . .
C36 C 0.1815(9) 1.1073(8) 0.2248(4) 0.170(5) Uani 1 1 d . U . . .
H36 H 0.155732 1.153447 0.218967 0.204 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 O2 1.908(3) . ?
Al1 O4 1.917(3) 3_665 ?
Al1 O5 1.893(3) . ?
Al1 O8 1.911(3) . ?
Al1 O9 1.843(3) 3_665 ?
Al1 O10 1.846(3) . ?
Al2 O1 1.920(3) . ?
Al2 O3 1.895(2) . ?
Al2 O6 1.897(3) . ?
Al2 O7 1.916(3) 4_465 ?
Al2 O9 1.858(3) . ?
Al2 O10 1.841(3) . ?
O1 C1 1.248(5) . ?
O2 C1 1.260(5) . ?
O3 C10 1.261(4) . ?
O4 C10 1.267(4) . ?
O5 C19 1.282(4) . ?
O6 C19 1.246(4) . ?
O7 C28 1.251(4) . ?
O8 C28 1.276(5) . ?
O9 H9 0.9500 . ?
O10 H10 0.9500 . ?
N1 H1 0.8800 . ?
N1 C2 1.358(7) . ?
N1 C5 1.400(7) . ?
N2 H2 0.8800 . ?
N2 C11 1.350(5) . ?
N2 C14 1.414(5) . ?
N3 H3 0.8800 . ?
N3 C20 1.370(6) . ?
N3 C23 1.387(6) . ?
N4 H4 0.8800 . ?
N4 C29 1.346(6) . ?
N4 C32 1.361(7) . ?
C1 C2 1.487(6) . ?
C2 C3 1.361(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(7) . ?
C4 C5 1.407(8) . ?
C4 C9 1.408(8) . ?
C5 C6 1.405(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.341(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.335(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.450(5) . ?
C11 C12 1.368(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 C14 1.401(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.412(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.447(5) . ?
C20 C21 1.370(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.413(6) . ?
C22 C23 1.410(8) . ?
C22 C27 1.395(8) . ?
C23 C24 1.397(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.342(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.440(6) . ?
C29 C30 1.378(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(8) . ?
C31 C32 1.425(10) . ?
C31 C36 1.368(11) . ?
C32 C33 1.417(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.314(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.327(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.457(18) . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O4 86.34(14) . 3_665 ?
O2 Al1 O8 174.45(13) . . ?
O5 Al1 O2 89.85(13) . . ?
O5 Al1 O4 84.51(12) . 3_665 ?
O5 Al1 O8 85.08(12) . . ?
O8 Al1 O4 90.91(14) . 3_665 ?
O9 Al1 O2 92.97(14) 3_665 . ?
O9 Al1 O4 91.29(12) 3_665 3_665 ?
O9 Al1 O5 174.78(12) 3_665 . ?
O9 Al1 O8 91.91(13) 3_665 . ?
O9 Al1 O10 91.82(11) 3_665 . ?
O10 Al1 O2 90.95(12) . . ?
O10 Al1 O4 175.97(12) . 3_665 ?
O10 Al1 O5 92.52(12) . . ?
O10 Al1 O8 91.54(13) . . ?
O3 Al2 O1 88.50(12) . . ?
O3 Al2 O6 83.51(11) . . ?
O3 Al2 O7 91.21(12) . 4_465 ?
O6 Al2 O1 91.36(12) . . ?
O6 Al2 O7 86.55(12) . 4_465 ?
O7 Al2 O1 177.91(12) 4_465 . ?
O9 Al2 O1 90.35(13) . . ?
O9 Al2 O3 90.39(11) . . ?
O9 Al2 O6 173.61(12) . . ?
O9 Al2 O7 91.73(13) . 4_465 ?
O10 Al2 O1 90.90(12) . . ?
O10 Al2 O3 175.04(11) . . ?
O10 Al2 O6 91.58(11) . . ?
O10 Al2 O7 89.22(12) . 4_465 ?
O10 Al2 O9 94.54(11) . . ?
C1 O1 Al2 133.9(3) . . ?
C1 O2 Al1 131.1(3) . . ?
C10 O3 Al2 135.8(2) . . ?
C10 O4 Al1 128.4(2) . 4_465 ?
C19 O5 Al1 133.1(2) . . ?
C19 O6 Al2 132.6(2) . . ?
C28 O7 Al2 129.9(3) . 3_665 ?
C28 O8 Al1 133.3(3) . . ?
Al1 O9 Al2 127.45(15) 4_465 . ?
Al1 O9 H9 116.3 4_465 . ?
Al2 O9 H9 116.3 . . ?
Al1 O10 H10 115.9 . . ?
Al2 O10 Al1 128.11(13) . . ?
Al2 O10 H10 115.9 . . ?
C2 N1 H1 125.4 . . ?
C2 N1 C5 109.3(4) . . ?
C5 N1 H1 125.4 . . ?
C11 N2 H2 126.5 . . ?
C11 N2 C14 107.0(3) . . ?
C14 N2 H2 126.5 . . ?
C20 N3 H3 125.6 . . ?
C20 N3 C23 108.8(4) . . ?
C23 N3 H3 125.6 . . ?
C29 N4 H4 125.1 . . ?
C29 N4 C32 109.8(5) . . ?
C32 N4 H4 125.1 . . ?
O1 C1 O2 127.0(4) . . ?
O1 C1 C2 117.3(4) . . ?
O2 C1 C2 115.7(4) . . ?
N1 C2 C1 127.5(4) . . ?
N1 C2 C3 108.0(4) . . ?
C3 C2 C1 124.3(4) . . ?
C2 C3 H3A 125.3 . . ?
C2 C3 C4 109.5(5) . . ?
C4 C3 H3A 125.3 . . ?
C3 C4 C5 107.2(5) . . ?
C3 C4 C9 133.0(6) . . ?
C5 C4 C9 119.8(5) . . ?
N1 C5 C4 106.0(5) . . ?
N1 C5 C6 135.4(5) . . ?
C6 C5 C4 118.6(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9A 120.2 . . ?
C8 C9 C4 119.6(6) . . ?
C8 C9 H9A 120.2 . . ?
O3 C10 O4 126.2(3) . . ?
O3 C10 C11 116.7(3) . . ?
O4 C10 C11 117.1(3) . . ?
N2 C11 C10 131.1(3) . . ?
N2 C11 C12 110.0(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 H12 125.7 . . ?
C11 C12 C13 108.6(3) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 C18 130.7(4) . . ?
C18 C13 C14 122.3(4) . . ?
C13 C14 N2 107.5(3) . . ?
C13 C14 C15 119.1(4) . . ?
C15 C14 N2 133.4(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 121.3 . . ?
C17 C18 C13 117.3(4) . . ?
C17 C18 H18 121.3 . . ?
O5 C19 C20 115.9(3) . . ?
O6 C19 O5 125.5(3) . . ?
O6 C19 C20 118.6(3) . . ?
N3 C20 C19 127.4(4) . . ?
C21 C20 N3 108.6(4) . . ?
C21 C20 C19 124.0(4) . . ?
C20 C21 H21 125.6 . . ?
C20 C21 C22 108.8(4) . . ?
C22 C21 H21 125.6 . . ?
C23 C22 C21 105.8(4) . . ?
C27 C22 C21 134.3(6) . . ?
C27 C22 C23 119.8(5) . . ?
N3 C23 C22 108.0(4) . . ?
N3 C23 C24 132.7(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 H27 120.3 . . ?
C26 C27 C22 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
O7 C28 O8 125.8(4) . . ?
O7 C28 C29 118.4(4) . . ?
O8 C28 C29 115.7(3) . . ?
N4 C29 C28 126.2(4) . . ?
N4 C29 C30 109.1(4) . . ?
C30 C29 C28 124.7(4) . . ?
C29 C30 H30 126.2 . . ?
C29 C30 C31 107.7(5) . . ?
C31 C30 H30 126.2 . . ?
C30 C31 C32 106.3(6) . . ?
C36 C31 C30 134.9(9) . . ?
C36 C31 C32 118.2(8) . . ?
N4 C32 C31 107.2(5) . . ?
N4 C32 C33 133.1(7) . . ?
C33 C32 C31 119.8(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(9) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 118.4 . . ?
C33 C34 C35 123.2(9) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(11) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 118.7(11) . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?

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 O2 C1 O1 -5.9(6) . . . . ?
Al1 O2 C1 C2 172.7(3) . . . . ?
Al1 O4 C10 O3 6.0(6) 4_465 . . . ?
Al1 O4 C10 C11 -173.7(3) 4_465 . . . ?
Al1 O5 C19 O6 -17.3(6) . . . . ?
Al1 O5 C19 C20 163.9(3) . . . . ?
Al1 O8 C28 O7 25.8(6) . . . . ?
Al1 O8 C28 C29 -153.1(3) . . . . ?
Al2 O1 C1 O2 -5.1(6) . . . . ?
Al2 O1 C1 C2 176.4(3) . . . . ?
Al2 O3 C10 O4 15.8(6) . . . . ?
Al2 O3 C10 C11 -164.4(3) . . . . ?
Al2 O6 C19 O5 2.5(6) . . . . ?
Al2 O6 C19 C20 -178.7(3) . . . . ?
Al2 O7 C28 O8 -2.7(6) 3_665 . . . ?
Al2 O7 C28 C29 176.1(3) 3_665 . . . ?
O1 Al2 O3 C10 90.9(4) . . . . ?
O1 Al2 O6 C19 -66.4(3) . . . . ?
O1 Al2 O9 Al1 -129.7(2) . . . 4_465 ?
O1 Al2 O10 Al1 44.4(2) . . . . ?
O1 C1 C2 N1 -4.1(6) . . . . ?
O1 C1 C2 C3 171.5(4) . . . . ?
O2 Al1 O5 C19 88.5(3) . . . . ?
O2 Al1 O10 Al2 -50.2(2) . . . . ?
O2 C1 C2 N1 177.2(4) . . . . ?
O2 C1 C2 C3 -7.2(6) . . . . ?
O3 Al2 O6 C19 -154.7(3) . . . . ?
O3 Al2 O9 Al1 -41.2(2) . . . 4_465 ?
O3 C10 C11 N2 177.0(4) . . . . ?
O3 C10 C11 C12 -3.4(5) . . . . ?
O4 Al1 O5 C19 174.8(4) 3_665 . . . ?
O4 C10 C11 N2 -3.3(6) . . . . ?
O4 C10 C11 C12 176.3(4) . . . . ?
O5 Al1 O10 Al2 39.6(2) . . . . ?
O5 C19 C20 N3 -7.9(6) . . . . ?
O5 C19 C20 C21 172.6(4) . . . . ?
O6 Al2 O3 C10 -177.6(4) . . . . ?
O6 Al2 O10 Al1 -47.0(2) . . . . ?
O6 C19 C20 N3 173.2(4) . . . . ?
O6 C19 C20 C21 -6.2(6) . . . . ?
O7 Al2 O3 C10 -91.2(4) 4_465 . . . ?
O7 Al2 O6 C19 113.7(3) 4_465 . . . ?
O7 Al2 O9 Al1 50.1(2) 4_465 . . 4_465 ?
O7 Al2 O10 Al1 -133.52(19) 4_465 . . . ?
O7 C28 C29 N4 179.5(4) . . . . ?
O7 C28 C29 C30 -2.4(7) . . . . ?
O8 Al1 O5 C19 -93.8(4) . . . . ?
O8 Al1 O10 Al2 124.79(19) . . . . ?
O8 C28 C29 N4 -1.6(7) . . . . ?
O8 C28 C29 C30 176.6(5) . . . . ?
O9 Al1 O10 Al2 -143.25(19) 3_665 . . . ?
O9 Al2 O3 C10 0.6(4) . . . . ?
O9 Al2 O10 Al1 134.81(19) . . . . ?
O10 Al1 O5 C19 -2.5(4) . . . . ?
O10 Al2 O6 C19 24.6(3) . . . . ?
O10 Al2 O9 Al1 139.4(2) . . . 4_465 ?
N1 C2 C3 C4 -0.3(6) . . . . ?
N1 C5 C6 C7 179.9(6) . . . . ?
N2 C11 C12 C13 0.8(4) . . . . ?
N2 C14 C15 C16 179.1(4) . . . . ?
N3 C20 C21 C22 0.6(5) . . . . ?
N3 C23 C24 C25 -179.5(6) . . . . ?
N4 C29 C30 C31 -2.3(8) . . . . ?
N4 C32 C33 C34 -177.9(12) . . . . ?
C1 C2 C3 C4 -176.7(4) . . . . ?
C2 N1 C5 C4 -1.1(6) . . . . ?
C2 N1 C5 C6 179.1(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 C9 180.0(8) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 C6 -179.3(6) . . . . ?
C3 C4 C9 C8 178.4(8) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C5 N1 C2 C1 177.1(4) . . . . ?
C5 N1 C2 C3 0.9(6) . . . . ?
C5 C4 C9 C8 -1.3(12) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C6 C7 C8 C9 -0.8(13) . . . . ?
C7 C8 C9 C4 1.4(13) . . . . ?
C9 C4 C5 N1 -179.4(6) . . . . ?
C9 C4 C5 C6 0.5(10) . . . . ?
C10 C11 C12 C13 -178.9(3) . . . . ?
C11 N2 C14 C13 -1.2(4) . . . . ?
C11 N2 C14 C15 -177.6(4) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C11 C12 C13 C18 -179.1(4) . . . . ?
C12 C13 C14 N2 1.7(4) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C12 C13 C18 C17 178.5(4) . . . . ?
C13 C14 C15 C16 3.0(6) . . . . ?
C14 N2 C11 C10 180.0(4) . . . . ?
C14 N2 C11 C12 0.3(4) . . . . ?
C14 C13 C18 C17 1.3(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 -1.8(7) . . . . ?
C16 C17 C18 C13 1.3(7) . . . . ?
C18 C13 C14 N2 179.5(4) . . . . ?
C18 C13 C14 C15 -3.5(6) . . . . ?
C19 C20 C21 C22 -179.8(4) . . . . ?
C20 N3 C23 C22 1.9(5) . . . . ?
C20 N3 C23 C24 -177.8(5) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C20 C21 C22 C27 179.6(6) . . . . ?
C21 C22 C23 N3 -1.5(5) . . . . ?
C21 C22 C23 C24 178.3(4) . . . . ?
C21 C22 C27 C26 -179.4(6) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 N3 C20 C19 178.9(4) . . . . ?
C23 N3 C20 C21 -1.6(5) . . . . ?
C23 C22 C27 C26 -0.4(9) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C24 C25 C26 C27 -2.1(12) . . . . ?
C25 C26 C27 C22 1.9(11) . . . . ?
C27 C22 C23 N3 179.3(5) . . . . ?
C27 C22 C23 C24 -0.9(8) . . . . ?
C28 C29 C30 C31 179.3(6) . . . . ?
C29 N4 C32 C31 -1.4(8) . . . . ?
C29 N4 C32 C33 179.5(8) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C29 C30 C31 C36 -169.5(14) . . . . ?
C30 C31 C32 N4 0.0(9) . . . . ?
C30 C31 C32 C33 179.2(8) . . . . ?
C30 C31 C36 C35 174.4(14) . . . . ?
C31 C32 C33 C34 3.1(16) . . . . ?
C32 N4 C29 C28 -179.3(5) . . . . ?
C32 N4 C29 C30 2.3(7) . . . . ?
C32 C31 C36 C35 4(2) . . . . ?
C32 C33 C34 C35 6(3) . . . . ?
C33 C34 C35 C36 -10(3) . . . . ?
C34 C35 C36 C31 4(3) . . . . ?
C36 C31 C32 N4 172.6(10) . . . . ?
C36 C31 C32 C33 -8.2(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 0.308 -0.638 -0.107 1347.6 209.6 '6 H2O,7 C2H3N'
2 -0.552 -0.588 -0.680 1347.6 209.6 '6 H2O,7 C2H3N'

_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 2.310
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_vrf_PLAT420_AlOC-136            
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9       .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with hydroxyl have been removed by the SQUEEZE routine in the 
PLATON software package.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_AlOC-136-HAO7
_database_code_depnum_ccdc_archive 'CCDC 2304753'
loop_
_audit_author_name
_audit_author_address
liuzhuanghua
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Science
China
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_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        AlOC-136-HAO7
_chemical_formula_moiety         
'C144 H104 Al8 N16 O40, 2(C16 H12 N2 O4 S), O, H2 O, 2(C2 H3 N)'
_chemical_formula_sum            'C180 H138 Al8 N22 O50 S2'
_chemical_formula_weight         3689.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Al'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 '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                   36.0720(4)
_cell_length_b                   17.82470(10)
_cell_length_c                   36.3988(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.0800(10)
_cell_angle_gamma                90
_cell_volume                     21530.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39460
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.9390
_cell_measurement_theta_min      2.3140
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            78783
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.197
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  79.00   0.25    0.31    --   -0.94  19.00 -20.00  392
  2  ω    -71.00 -31.00   0.25    0.31    --   -0.94 -19.00 171.00  160
  3  ω     27.00  52.00   0.25    1.90    --   76.11 -19.00 171.00  100
  4  ω     77.00 102.00   0.25    1.90    --   76.11  19.00 -20.00  100
  5  ω   -158.00 -92.00   0.25    1.90    --  -77.99 -19.00 171.00  264
  6  ω   -108.00   3.00   0.25    1.90    --  -77.99  19.00 -20.00  444
  7  ω     -5.00  37.00   0.25    0.31    --   -0.94 -99.00-180.00  168
  8  ω     28.00  54.00   0.25    1.90    --   76.11-125.00 120.00  104
  9  ω     86.00 112.00   0.25    1.90    --   76.11-125.00 120.00  104
 10  ω   -112.00 -68.00   0.25    1.90    --  -77.99 125.00 -60.00  176
 11  ω   -152.00 -80.00   0.25    1.90    --  -77.99-125.00   0.00  288
 12  ω    -71.00 -11.00   0.25    1.90    --  -77.99  38.00  90.00  240
 13  ω    -64.00 -36.00   0.25    1.90    --  -77.99 125.00 -60.00  112
 14  ω    -35.00 -10.00   0.25    1.90    --  -77.99  57.00 120.00  100
 15  ω    -56.00  -5.00   0.25    1.90    --  -77.99  38.00-180.00  204
 16  ω    -86.00  -4.00   0.25    1.90    --  -77.99  57.00  90.00  328
 17  ω   -128.00-103.00   0.25    1.90    --  -77.99 -99.00-180.00  100
 18  ω    -92.00 -67.00   0.25    1.90    --  -77.99  57.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108946000
_diffrn_orient_matrix_UB_12      0.0047789000
_diffrn_orient_matrix_UB_13      -0.0311185000
_diffrn_orient_matrix_UB_21      -0.0378532000
_diffrn_orient_matrix_UB_22      0.0181912000
_diffrn_orient_matrix_UB_23      -0.0238242000
_diffrn_orient_matrix_UB_31      0.0087415000
_diffrn_orient_matrix_UB_32      0.0727552000
_diffrn_orient_matrix_UB_33      0.0079660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18946
_reflns_number_total             23542
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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         1.887
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         23542
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1367
_refine_ls_restrained_S_all      1.796
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3845
_refine_ls_wR_factor_ref         0.4002
_refine_special_details          SQUEEZE
# SQUEEZE RESULTS (Version =  91117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 -0.274 0.000 1139 298 ' '
2 0.250 1.274 0.500 1139 298 ' '
3 0.750 0.226 0.000 1139 298 ' '
4 0.750 0.774 0.500 1139 298 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 acetonitrile molecules and (atleast) 2 water 
molecules which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions 
by SQUEEZE/PLATON.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H007 of O007, H09 of O09, H00C of O00C, H08 of O08, All
  N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H025 of O025, H02G of O02G, H036 of O036, H0AA of O0AA,
   All O(H,H) groups
2. Restrained distances
 C30-N1AA
 1.3 with sigma of 0.01
 C18-C30
 1.6 with sigma of 0.01
3. Rigid bond restraints
 C18, C30, N1AA, C0AA, N1, C12, C011, O00E, O00O, C01P, N01I, C02F, C02M, C02S,
  N01A, C01E, C020, C024, C02A, C02X, C02Y, C033, C035
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C14, C19, C33, C37, S006, C019, O025, O036, O039, O4, C01H, C01O, C01R,
 C01V, C01Y, N01X, N02Z, N3, C03B, C25, C03Q, C03E, C20, O02G, C03K, C03D, C03O,
  C32, O0AA, C36, C03F, C16, C038, C31, C03P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O039) \\sim Ueq, Uanis(O025) \\sim Ueq, Uanis(O036)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O036) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N1AA) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(O24) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O039) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(O036) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C03Q) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C03O) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03K) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O025(0.7) H025(0.7) O02G(0.5) H02G(0.5) N02Z(0.5) O036(0.3)
 H036(0.3) O039(0.5) C03B(0.5) C03Q(0.5) C03K(0.5) H03K(0.5) C03F(0.5)
 H03F(0.5) C03D(0.5) C03E(0.5) C03O(0.5) H03O(0.5) C038(0.5) H038(0.5)
 C03P(0.5) H03P(0.5) C16(0.5) H16(0.5) O4(0.5) C25(0.5) C20(0.5) C32(0.5)
 H32(0.5) C31(0.5) H31(0.5) C33(0.5) C37(0.5) C36(0.5) H36(0.5) C2(0.5) H2(0.5)
 C14(0.5) H14(0.5) C19(0.5) H19(0.5) N3(0.5) O0AA(0.5) H0AA(0.5) O1(0.5)
 O11(0.5) O24(0.5) O1AA(0.5) H1AA(0.5) H1AB(0.5) N1(0.5) C12(0.5) N1AA(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C0AA(0.5) H0AB(0.5) H0AC(0.5) H0AD(0.5)
 C30(0.5)
6.a Riding coordinates:
 O007(H007), O08(H08), O09(H09), O00C(H00C), O02G(H02G), O0AA(H0AA), O1AA(H1AA,
 H1AB), C18(H18A,H18B,H18C), C0AA(H0AB,H0AC,H0AD)
6.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00W(H00W), C00Y(H00Y), N010(H010), N012(H012),
 C016(H016), N017(H017), N01A(H01A), N01G(H01G), C01H(H01H), N01I(H01I),
 N01K(H01K), C01O(H01O), C01R(H01R), N01T(H01T), C01V(H01V), C020(H020),
 C021(H021), C027(H027), C028(H028), C029(H029), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02J(H02J), C02K(H02K),
 C02L(H02L), C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C037(H037),
 C03A(H03A), C03K(H03K), C03F(H03F), C03O(H03O), C038(H038), C03P(H03P),
 C16(H16), C03C(H03C), C03G(H03G), C03J(H03J), C32(H32), C31(H31), C36(H36),
 C2(H2), C14(H14), C19(H19)
6.c Naphthalene refined as free rotating group:
 C03B(C03Q,C03K,C03F,C03D,C03E,C03O,C038,C03P,C16), C25(C20,C32,C31,C33,C37,
 C36,C2,C14,C19)
6.d Idealised tetrahedral OH refined as rotating group:
 O025(H025), O036(H036)
;
_atom_sites_solution_hydrogens   mixed
_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
Al00 Al 0.63230(3) 0.74831(5) 0.80063(3) 0.0340(3) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.50627(7) 0.750000 0.0339(3) Uani 1 2 d S T P . .
Al2 Al 0.59244(3) 0.91840(5) 0.77969(3) 0.0353(3) Uani 1 1 d . . . . .
Al3 Al 0.500000 0.99007(7) 0.750000 0.0378(3) Uani 1 2 d S T P . .
Al4 Al 0.59237(3) 0.57802(5) 0.79190(3) 0.0348(2) Uani 1 1 d . . . . .
S006 S 0.49869(4) 0.74880(7) 0.67557(3) 0.0572(3) Uani 1 1 d . U . . .
O007 O 0.53786(7) 0.91943(12) 0.75037(8) 0.0374(5) Uani 1 1 d . . . . .
H007 H 0.528297 0.881080 0.734194 0.045 Uiso 1 1 d R . . . .
O08 O 0.59422(7) 0.82055(11) 0.79664(7) 0.0341(5) Uani 1 1 d . . . . .
H08 H 0.574526 0.806600 0.803690 0.041 Uiso 1 1 d R . . . .
O09 O 0.59391(7) 0.67583(11) 0.77583(7) 0.0324(5) Uani 1 1 d . . . . .
H09 H 0.573948 0.689674 0.753655 0.039 Uiso 1 1 d R . . . .
O0A O 0.60035(7) 0.88777(13) 0.73350(8) 0.0392(5) Uani 1 1 d . . . . .
O0B O 0.63285(7) 0.77705(12) 0.75054(8) 0.0397(5) Uani 1 1 d . . . . .
O00C O 0.53754(7) 0.57726(12) 0.77879(7) 0.0359(5) Uani 1 1 d . . . . .
H00C H 0.527932 0.615948 0.787259 0.043 Uiso 1 1 d R . . . .
O00D O 0.63479(8) 0.71906(13) 0.85157(7) 0.0405(5) Uani 1 1 d . . . . .
O00E O 0.67500(8) 0.68091(13) 0.80427(9) 0.0449(6) Uani 1 1 d . U . . .
O00F O 0.67581(8) 0.81500(13) 0.82901(9) 0.0455(6) Uani 1 1 d . . . . .
O00G O 0.58482(7) 0.54474(12) 0.73980(8) 0.0410(5) Uani 1 1 d . . . . .
O00H O 0.58488(8) 0.95100(12) 0.82635(8) 0.0422(5) Uani 1 1 d . . . . .
O00I O 0.47878(8) 0.50342(13) 0.78987(8) 0.0410(5) Uani 1 1 d . . . . .
O00J O 0.60152(8) 0.60957(13) 0.84450(7) 0.0442(6) Uani 1 1 d . . . . .
O00K O 0.47845(8) 0.99300(14) 0.69363(9) 0.0462(6) Uani 1 1 d . . . . .
O00L O 0.53539(8) 0.42619(13) 0.77859(9) 0.0464(6) Uani 1 1 d . . . . .
O00M O 0.64888(8) 0.92854(13) 0.80932(9) 0.0480(6) Uani 1 1 d . . . . .
O00N O 0.53498(8) 1.07069(13) 0.74864(10) 0.0529(7) Uani 1 1 d . . . . .
O00O O 0.64893(8) 0.56793(13) 0.80562(9) 0.0489(6) Uani 1 1 d . U . . .
O00P O 0.59708(9) 1.01972(14) 0.76484(10) 0.0534(7) Uani 1 1 d . . . . .
O00Q O 0.59699(9) 0.47719(14) 0.81122(9) 0.0512(7) Uani 1 1 d . . . . .
C00R C 0.44499(11) 0.52351(16) 0.78976(10) 0.0357(7) Uani 1 1 d . . . . .
C00S C 0.47089(13) 0.4953(2) 0.86242(12) 0.0464(8) Uani 1 1 d . . . . .
H00S H 0.496810 0.478516 0.865052 0.056 Uiso 1 1 calc R . . . .
C00T C 0.61466(10) 0.82758(18) 0.72560(11) 0.0372(7) Uani 1 1 d . . . . .
C00U C 0.44481(12) 0.97269(17) 0.66753(12) 0.0414(8) Uani 1 1 d . . . . .
C00V C 0.62718(11) 0.34294(18) 0.84267(12) 0.0456(8) Uani 1 1 d . . . . .
H00V H 0.646804 0.381605 0.848709 0.055 Uiso 1 1 calc R . . . .
C00W C 0.59554(12) 0.6332(2) 0.91836(11) 0.0456(8) Uani 1 1 d . . . . .
H00W H 0.580134 0.590272 0.905849 0.055 Uiso 1 1 calc R . . . .
C00X C 0.61714(11) 0.66847(18) 0.86363(11) 0.0387(7) Uani 1 1 d . . . . .
C00Y C 0.40777(15) 0.9581(2) 0.59319(12) 0.0507(9) Uani 1 1 d . . . . .
H00Y H 0.383016 0.940153 0.593311 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.67590(11) 0.88591(19) 0.83025(12) 0.0420(8) Uani 1 1 d . . . . .
N010 N 0.62728(11) 1.15443(18) 0.75765(13) 0.0574(9) Uani 1 1 d . . . . .
H010 H 0.645488 1.118745 0.766602 0.069 Uiso 1 1 calc R . . . .
C011 C 0.67569(11) 0.61066(19) 0.80389(12) 0.0419(7) Uani 1 1 d . U . . .
N012 N 0.63415(14) 0.7344(2) 0.92930(12) 0.0614(9) Uani 1 1 d . . . . .
H012 H 0.648735 0.771153 0.925836 0.074 Uiso 1 1 calc R . . . .
C013 C 0.57166(12) 1.07404(18) 0.75412(13) 0.0456(8) Uani 1 1 d . . . . .
C014 C 0.44044(13) 0.51974(19) 0.82788(12) 0.0467(9) Uani 1 1 d . . . . .
C015 C 0.44138(15) 0.9766(2) 0.62617(13) 0.0527(10) Uani 1 1 d . . . . .
C016 C 0.59149(12) 0.8639(2) 0.65407(12) 0.0489(8) Uani 1 1 d . . . . .
H016 H 0.576448 0.906762 0.655449 0.059 Uiso 1 1 calc R . . . .
N017 N 0.47072(14) 0.9992(2) 0.61412(14) 0.0653(11) Uani 1 1 d . . . . .
H017 H 0.495154 1.013383 0.629970 0.078 Uiso 1 1 calc R . . . .
C018 C 0.45656(17) 0.4997(3) 0.89289(15) 0.0614(12) Uani 1 1 d . . . . .
C019 C 0.49904(12) 0.74706(17) 0.62737(11) 0.0379(7) Uani 1 1 d . U . . .
N01A N 0.74302(11) 0.8824(2) 0.88781(14) 0.0646(10) Uani 1 1 d . U . . .
H01A H 0.744764 0.833203 0.890049 0.078 Uiso 1 1 calc R . . . .
C01B C 0.58786(13) 1.14694(19) 0.74885(13) 0.0476(9) Uani 1 1 d . . . . .
C01C C 0.61128(12) 0.8187(2) 0.68416(12) 0.0478(8) Uani 1 1 d . . . . .
C01D C 0.57166(12) 0.42355(18) 0.80205(11) 0.0414(7) Uani 1 1 d . . . . .
C01E C 0.71252(12) 0.9217(2) 0.85973(15) 0.0537(10) Uani 1 1 d . U . . .
C01F C 0.61623(13) 0.6792(2) 0.90264(12) 0.0477(8) Uani 1 1 d . . . . .
N01G N 0.40762(13) 0.53866(19) 0.83497(12) 0.0584(9) Uani 1 1 d . . . . .
H01G H 0.384600 0.555603 0.817353 0.070 Uiso 1 1 calc R . . . .
C01H C 0.52345(13) 0.6979(2) 0.61881(12) 0.0483(8) Uani 1 1 d . U . . .
H01H H 0.540002 0.664250 0.638716 0.058 Uiso 1 1 calc R . . . .
N01I N 0.74155(12) 0.6119(2) 0.79591(16) 0.0702(11) Uani 1 1 d . U . . .
H01I H 0.744447 0.660906 0.795987 0.084 Uiso 1 1 calc R . . . .
C01J C 0.59629(16) 0.8384(3) 0.61987(14) 0.0631(12) Uani 1 1 d . . . . .
N01K N 0.62940(14) 0.7631(2) 0.67192(12) 0.0610(9) Uani 1 1 d . . . . .
H01K H 0.643940 0.726345 0.686743 0.073 Uiso 1 1 calc R . . . .
C01L C 0.58743(13) 0.35071(19) 0.82052(12) 0.0462(8) Uani 1 1 d . . . . .
C01M C 0.63456(14) 0.2687(2) 0.85515(14) 0.0534(10) Uani 1 1 d . . . . .
C01N C 0.60123(15) 0.6606(3) 0.95551(13) 0.0582(11) Uani 1 1 d . . . . .
C01O C 0.47501(12) 0.7965(2) 0.59939(12) 0.0460(8) Uani 1 1 d . U . . .
H01O H 0.458367 0.830536 0.606081 0.055 Uiso 1 1 calc R . . . .
C01P C 0.71100(12) 0.5745(2) 0.80112(16) 0.0586(11) Uani 1 1 d . U . . .
C01Q C 0.62576(16) 0.7234(3) 0.96288(13) 0.0601(11) Uani 1 1 d . . . . .
C01R C 0.52408(16) 0.6972(3) 0.58102(14) 0.0600(11) Uani 1 1 d . U . . .
H01R H 0.541222 0.663384 0.574918 0.072 Uiso 1 1 calc R . . . .
C01S C 0.45628(18) 0.9966(3) 0.57358(16) 0.0649(13) Uani 1 1 d . . . . .
N01T N 0.56740(14) 0.28473(19) 0.81795(13) 0.0651(10) Uani 1 1 d . . . . .
H01T H 0.541351 0.276859 0.805498 0.078 Uiso 1 1 calc R . . . .
C01U C 0.41627(17) 0.9702(3) 0.55936(14) 0.0633(12) Uani 1 1 d . . . . .
C01V C 0.47495(15) 0.7969(2) 0.56123(13) 0.0579(10) Uani 1 1 d . U . . .
H01V H 0.458499 0.831128 0.541590 0.069 Uiso 1 1 calc R . . . .
C01W C 0.59711(15) 0.2316(2) 0.83941(13) 0.0540(10) Uani 1 1 d . . . . .
N01X N 0.50129(19) 0.7440(4) 0.51485(14) 0.0950(18) Uani 1 1 d . U . . .
C01Y C 0.49971(17) 0.7458(3) 0.55240(13) 0.0618(12) Uani 1 1 d . U . . .
C01Z C 0.63456(14) 1.2281(2) 0.75024(16) 0.0581(11) Uani 1 1 d . . . . .
C020 C 0.71993(13) 0.9968(2) 0.86456(18) 0.0639(13) Uani 1 1 d . U . . .
H020 H 0.703186 1.035408 0.848537 0.077 Uiso 1 1 calc R . . . .
C021 C 0.56804(13) 1.2112(2) 0.73576(15) 0.0528(10) Uani 1 1 d . . . . .
H021 H 0.539925 1.219411 0.727675 0.063 Uiso 1 1 calc R . . . .
C022 C 0.41723(15) 0.5261(3) 0.87625(13) 0.0571(10) Uani 1 1 d . . . . .
C023 C 0.62072(17) 0.7751(3) 0.63118(15) 0.0632(12) Uani 1 1 d . . . . .
C024 C 0.77096(14) 0.9339(3) 0.91238(17) 0.0668(12) Uani 1 1 d . U . . .
O025 O 0.45729(18) 0.7715(4) 0.67011(19) 0.0818(16) Uani 0.7 1 d . U . A 1
H025 H 0.448683 0.742641 0.683221 0.123 Uiso 0.7 1 calc GR . . A 1
C026 C 0.59727(15) 1.2645(2) 0.73636(16) 0.0556(11) Uani 1 1 d . . . . .
C027 C 0.59647(16) 0.1531(2) 0.84590(16) 0.0648(12) Uani 1 1 d . . . . .
H027 H 0.572036 0.125467 0.835060 0.078 Uiso 1 1 calc R . . . .
C028 C 0.63052(18) 1.3781(3) 0.7333(2) 0.0808(17) Uani 1 1 d . . . . .
H028 H 0.630240 1.430872 0.729641 0.097 Uiso 1 1 calc R . . . .
C029 C 0.3941(2) 0.9618(4) 0.51947(17) 0.0828(16) Uani 1 1 d . . . . .
H029 H 0.367071 0.944203 0.510002 0.099 Uiso 1 1 calc R . . . .
C02A C 0.75632(15) 1.0071(3) 0.89709(19) 0.0689(13) Uani 1 1 d . U . . .
C02B C 0.63217(18) 0.1184(2) 0.86828(18) 0.0739(15) Uani 1 1 d . . . . .
H02B H 0.632101 0.065934 0.872870 0.089 Uiso 1 1 calc R . . . .
C02C C 0.66971(17) 1.2648(3) 0.7547(2) 0.085(2) Uani 1 1 d . . . . .
H02C H 0.695021 1.239892 0.764753 0.102 Uiso 1 1 calc R . . . .
C02D C 0.67054(16) 0.2333(3) 0.87769(18) 0.0737(15) Uani 1 1 d . . . . .
H02D H 0.695449 0.259486 0.888041 0.088 Uiso 1 1 calc R . . . .
C02E C 0.66791(17) 0.1566(3) 0.88423(18) 0.0719(14) Uani 1 1 d . . . . .
H02E H 0.691624 0.130157 0.900236 0.086 Uiso 1 1 calc R . . . .
C02F C 0.71660(15) 0.4997(3) 0.7985(2) 0.0835(19) Uani 1 1 d . U . . .
H02F H 0.699131 0.461233 0.800185 0.100 Uiso 1 1 calc R . . . .
O02G O 0.5399(2) 0.6809(4) 0.47210(19) 0.0649(16) Uani 0.5 1 d . U . B 1
H02G H 0.525555 0.644649 0.473362 0.097 Uiso 0.5 1 d R . . B 1
C02H C 0.5815(2) 0.8651(4) 0.58065(17) 0.0866(17) Uani 1 1 d . . . . .
H02H H 0.564906 0.908399 0.573012 0.104 Uiso 1 1 calc R . . . .
C02J C 0.59564(17) 1.3415(2) 0.72808(19) 0.0688(14) Uani 1 1 d . . . . .
H02J H 0.570713 1.367643 0.719013 0.083 Uiso 1 1 calc R . . . .
C02K C 0.4732(2) 1.0136(4) 0.5463(2) 0.092(2) Uani 1 1 d . . . . .
H02K H 0.500331 1.030390 0.555254 0.111 Uiso 1 1 calc R . . . .
C02L C 0.5921(3) 0.8261(5) 0.55347(18) 0.097(2) Uani 1 1 d . . . . .
H02L H 0.582680 0.842597 0.526534 0.116 Uiso 1 1 calc R . . . .
C02M C 0.75245(17) 0.4889(3) 0.7929(3) 0.092(2) Uani 1 1 d . U . . .
C02N C 0.5857(2) 0.6343(4) 0.98370(18) 0.0837(17) Uani 1 1 d . . . . .
H02N H 0.569204 0.590905 0.978723 0.100 Uiso 1 1 calc R . . . .
C02O C 0.39509(19) 0.5333(4) 0.90076(18) 0.0821(16) Uani 1 1 d . . . . .
H02O H 0.368147 0.551323 0.890335 0.098 Uiso 1 1 calc R . . . .
C02Q C 0.5958(3) 0.6741(6) 1.0179(2) 0.102(2) Uani 1 1 d . . . . .
H02Q H 0.585767 0.657991 1.037134 0.123 Uiso 1 1 calc R . . . .
C02R C 0.6163(3) 0.7627(5) 0.5652(2) 0.107(3) Uani 1 1 d . . . . .
H02R H 0.622501 0.736829 0.545558 0.129 Uiso 1 1 calc R . . . .
C02S C 0.76753(15) 0.5589(3) 0.7904(2) 0.0733(14) Uani 1 1 d . U . . .
C02T C 0.6201(3) 0.7376(5) 1.02609(19) 0.104(3) Uani 1 1 d . . . . .
H02T H 0.626065 0.763669 1.050526 0.125 Uiso 1 1 calc R . . . .
C02U C 0.4508(2) 1.0060(5) 0.5069(2) 0.103(2) Uani 1 1 d . . . . .
H02U H 0.462258 1.019047 0.488326 0.124 Uiso 1 1 calc R . . . .
C02V C 0.4535(2) 0.4898(6) 0.95603(19) 0.114(3) Uani 1 1 d . . . . .
H02V H 0.466022 0.479588 0.983821 0.137 Uiso 1 1 calc R . . . .
C02W C 0.6664(2) 1.3388(3) 0.7438(3) 0.095(2) Uani 1 1 d . . . . .
H02W H 0.689455 1.364168 0.743567 0.114 Uiso 1 1 calc R . . . .
C02X C 0.80592(18) 0.9243(4) 0.9456(2) 0.0924(19) Uani 1 1 d . U . . .
H02X H 0.815456 0.875631 0.955548 0.111 Uiso 1 1 calc R . . . .
C02Y C 0.77818(19) 1.0713(4) 0.9160(2) 0.098(2) Uani 1 1 d . U . . .
H02Y H 0.769057 1.120420 0.906732 0.118 Uiso 1 1 calc R . . . .
N02Z N 0.4845(2) 0.7781(4) 0.48717(19) 0.0453(13) Uani 0.5 1 d . U . B 1
C030 C 0.6316(2) 0.7358(4) 0.6028(2) 0.0903(19) Uani 1 1 d . . . . .
H030 H 0.648594 0.692937 0.609939 0.108 Uiso 1 1 calc R . . . .
C031 C 0.4749(2) 0.4810(4) 0.93269(17) 0.0855(17) Uani 1 1 d . . . . .
H031 H 0.501770 0.462478 0.943575 0.103 Uiso 1 1 calc R . . . .
C032 C 0.6357(2) 0.7636(4) 0.99911(18) 0.0887(19) Uani 1 1 d . . . . .
H032 H 0.652395 0.806825 1.004730 0.106 Uiso 1 1 calc R . . . .
C033 C 0.8147(2) 1.0588(5) 0.9499(2) 0.099(2) Uani 1 1 d . U . . .
H033 H 0.831102 1.100420 0.962775 0.119 Uiso 1 1 calc R . . . .
C034 C 0.4120(3) 0.9798(6) 0.4930(2) 0.121(3) Uani 1 1 d . . . . .
H034 H 0.397181 0.974012 0.465098 0.145 Uiso 1 1 calc R . . . .
C035 C 0.82670(19) 0.9882(5) 0.9641(2) 0.100(2) Uani 1 1 d . U . . .
H035 H 0.850329 0.982663 0.987800 0.120 Uiso 1 1 calc R . . . .
O036 O 0.5012(5) 0.8324(8) 0.6854(4) 0.079(4) Uani 0.3 1 d . U . A 2
H036 H 0.477993 0.849281 0.680243 0.119 Uiso 0.3 1 calc GR . . A 2
C037 C 0.4141(3) 0.5133(5) 0.9401(2) 0.112(3) Uani 1 1 d . . . . .
H037 H 0.399550 0.515697 0.956903 0.135 Uiso 1 1 calc R . . . .
O039 O 0.5387(2) 0.7219(5) 0.70313(19) 0.0741(19) Uani 0.5 1 d . U . A 2
C03A C 0.8036(2) 0.5705(4) 0.7831(3) 0.101(2) Uani 1 1 d . . . . .
H03A H 0.813732 0.619170 0.781672 0.121 Uiso 1 1 calc R . . . .
C03B C 0.48799(17) 0.7755(3) 0.45078(12) 0.0531(19) Uani 0.5 1 d . U . B 1
C03Q C 0.51692(18) 0.7301(3) 0.44562(15) 0.067(2) Uani 0.5 1 d G U . B 1
C03K C 0.52174(19) 0.7309(4) 0.40955(18) 0.079(3) Uani 0.5 1 d G U . B 1
H03K H 0.541512 0.699932 0.406026 0.094 Uiso 0.5 1 calc R . . B 1
C03F C 0.4976(2) 0.7771(4) 0.37865(15) 0.083(3) Uani 0.5 1 d G U . B 1
H03F H 0.500902 0.777653 0.354007 0.100 Uiso 0.5 1 calc R . . B 1
C03D C 0.46868(15) 0.8224(3) 0.38382(11) 0.069(2) Uani 0.5 1 d G U . B 1
C03E C 0.46386(13) 0.8216(2) 0.41988(10) 0.061(2) Uani 0.5 1 d G U . B 1
C03O C 0.43493(16) 0.8670(3) 0.42504(13) 0.063(2) Uani 0.5 1 d G U . B 1
H03O H 0.431636 0.866422 0.449691 0.075 Uiso 0.5 1 calc R . . B 1
C038 C 0.41080(18) 0.9131(3) 0.39414(16) 0.080(3) Uani 0.5 1 d G U . B 1
H038 H 0.391025 0.944145 0.397673 0.096 Uiso 0.5 1 calc R . . B 1
C03P C 0.4156(2) 0.9140(4) 0.35808(15) 0.082(3) Uani 0.5 1 d G U . B 1
H03P H 0.399127 0.945521 0.336962 0.099 Uiso 0.5 1 calc R . . B 1
C16 C 0.4446(2) 0.8686(4) 0.35292(12) 0.089(3) Uani 0.5 1 d G U . B 1
H16 H 0.447840 0.869176 0.328269 0.107 Uiso 0.5 1 calc R . . B 1
C03C C 0.8219(2) 0.5074(5) 0.7783(4) 0.151(5) Uani 1 1 d . . . . .
H03C H 0.847289 0.511456 0.776199 0.182 Uiso 1 1 calc R . . . .
C03G C 0.8047(2) 0.4352(5) 0.7762(4) 0.140(4) Uani 1 1 d . . . . .
H03G H 0.817356 0.392708 0.770432 0.168 Uiso 1 1 calc R . . . .
C03J C 0.7713(2) 0.4266(4) 0.7823(4) 0.133(4) Uani 1 1 d . . . . .
H03J H 0.759567 0.378164 0.779684 0.159 Uiso 1 1 calc R . . . .
O4 O 0.5027(5) 0.6712(7) 0.6882(4) 0.123(4) Uani 0.5 1 d . U . A 1
C25 C 0.5124(3) 0.7267(5) 0.4602(2) 0.088(3) Uani 0.5 1 d . U . B 2
C20 C 0.4843(3) 0.7758(5) 0.4343(3) 0.114(6) Uani 0.5 1 d G U . B 2
C32 C 0.4798(3) 0.7803(5) 0.3946(2) 0.114(4) Uani 0.5 1 d G U . B 2
H32 H 0.460602 0.813772 0.376874 0.137 Uiso 0.5 1 calc R . . B 2
C31 C 0.5033(3) 0.7357(5) 0.38092(18) 0.109(4) Uani 0.5 1 d G U . B 2
H31 H 0.500240 0.738798 0.353816 0.131 Uiso 0.5 1 calc R . . B 2
C33 C 0.5314(2) 0.6867(4) 0.40688(15) 0.097(4) Uani 0.5 1 d G U . B 2
C37 C 0.53593(18) 0.6822(3) 0.44654(15) 0.086(3) Uani 0.5 1 d G U . B 2
C36 C 0.5640(2) 0.6331(4) 0.47250(16) 0.095(3) Uani 0.5 1 d G U . B 2
H36 H 0.567095 0.630074 0.499609 0.114 Uiso 0.5 1 calc R . . B 2
C2 C 0.5875(2) 0.5886(4) 0.4588(2) 0.068(2) Uani 0.5 1 d G U . B 2
H2 H 0.606734 0.555099 0.476552 0.082 Uiso 0.5 1 calc R . . B 2
C14 C 0.5830(2) 0.5931(4) 0.4191(2) 0.110(4) Uani 0.5 1 d G U . B 2
H14 H 0.599115 0.562674 0.409788 0.132 Uiso 0.5 1 calc R . . B 2
C19 C 0.5550(3) 0.6421(5) 0.39319(18) 0.109(4) Uani 0.5 1 d G U . B 2
H19 H 0.551859 0.645222 0.366082 0.131 Uiso 0.5 1 calc R . . B 2
N3 N 0.5143(3) 0.7206(6) 0.4984(3) 0.076(2) Uani 0.5 1 d . U . B 2
O0AA O 0.4596(4) 0.8293(6) 0.4418(4) 0.110(3) Uani 0.5 1 d . U . B 2
H0AA H 0.455587 0.864482 0.425352 0.165 Uiso 0.5 1 d R . . B 2
O1 O 0.4438(2) 0.4942(4) 0.6153(2) 0.0658(16) Uani 0.5 1 d . . . . .
O11 O 0.4722(4) 0.6933(9) 0.6781(3) 0.127(5) Uani 0.5 1 d . U . A 2
O24 O 0.5220(3) 0.8083(7) 0.6960(3) 0.094(3) Uani 0.5 1 d . U . A 1
O1AA O 0.7423(3) 0.7713(4) 0.7938(4) 0.095(3) Uani 0.5 1 d . U . . .
H1AA H 0.730339 0.789733 0.808351 0.142 Uiso 0.5 1 d R . . . .
H1AB H 0.724389 0.757223 0.770831 0.142 Uiso 0.5 1 d R . . . .
N1 N 0.6108(4) 0.8326(9) 0.4530(4) 0.113(4) Uani 0.5 1 d . U . . .
C12 C 0.6461(7) 0.8584(11) 0.4779(6) 0.116(5) Uani 0.5 1 d . U . . .
N1AA N 0.7415(6) 0.7195(9) 0.8920(6) 0.162(7) Uani 0.5 1 d D U . . .
C18 C 0.7960(7) 0.5949(12) 0.9223(8) 0.166(8) Uani 0.5 1 d D U . . .
H18A H 0.817161 0.599925 0.911960 0.249 Uiso 0.5 1 d R . . . .
H18B H 0.784521 0.544265 0.916721 0.249 Uiso 0.5 1 d R . . . .
H18C H 0.807401 0.603655 0.951161 0.249 Uiso 0.5 1 d R . . . .
C0AA C 0.6807(7) 0.8785(15) 0.5031(7) 0.149(7) Uani 0.5 1 d . U . . .
H0AB H 0.697706 0.895416 0.489318 0.223 Uiso 0.5 1 d R . . . .
H0AC H 0.677796 0.919176 0.519918 0.223 Uiso 0.5 1 d R . . . .
H0AD H 0.693286 0.835086 0.519918 0.223 Uiso 0.5 1 d R . . . .
C30 C 0.7607(8) 0.6551(13) 0.9009(9) 0.185(9) Uani 0.5 1 d D 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
Al00 O08 1.847(2) . ?
Al00 O09 1.850(2) . ?
Al00 O0B 1.901(3) . ?
Al00 O00D 1.894(3) . ?
Al00 O00E 1.917(3) . ?
Al00 O00F 1.916(3) . ?
Al1 O00C 1.849(2) . ?
Al1 O00C 1.849(2) 2_656 ?
Al1 O00I 1.888(2) 2_656 ?
Al1 O00I 1.888(2) . ?
Al1 O00L 1.926(3) . ?
Al1 O00L 1.926(3) 2_656 ?
Al2 O007 1.835(3) . ?
Al2 O08 1.843(2) . ?
Al2 O0A 1.893(3) . ?
Al2 O00H 1.913(3) . ?
Al2 O00M 1.902(3) . ?
Al2 O00P 1.911(3) . ?
Al3 O007 1.854(2) 2_656 ?
Al3 O007 1.854(2) . ?
Al3 O00K 1.888(3) 2_656 ?
Al3 O00K 1.888(3) . ?
Al3 O00N 1.926(3) . ?
Al3 O00N 1.926(3) 2_656 ?
Al4 O09 1.847(2) . ?
Al4 O00C 1.844(3) . ?
Al4 O00G 1.902(3) . ?
Al4 O00J 1.896(3) . ?
Al4 O00O 1.909(3) . ?
Al4 O00Q 1.913(3) . ?
S006 C019 1.760(3) . ?
S006 O025 1.484(5) . ?
S006 O036 1.527(14) . ?
S006 O039 1.477(7) . ?
S006 O4 1.446(10) . ?
S006 O11 1.404(9) . ?
S006 O24 1.376(8) . ?
O0A C00T 1.271(4) . ?
O0B C00T 1.265(4) . ?
O00D C00X 1.277(4) . ?
O00E C011 1.253(4) . ?
O00F C00Z 1.265(4) . ?
O00G C00R 1.245(4) 2_656 ?
O00H C00U 1.238(4) 2_656 ?
O00I C00R 1.269(4) . ?
O00J C00X 1.264(4) . ?
O00K C00U 1.266(5) . ?
O00L C01D 1.252(5) . ?
O00M C00Z 1.235(5) . ?
O00N C013 1.260(4) . ?
O00O C011 1.250(5) . ?
O00P C013 1.285(5) . ?
O00Q C01D 1.273(4) . ?
C00R C014 1.461(5) . ?
C00S C014 1.376(6) . ?
C00S C018 1.398(6) . ?
C00T C01C 1.473(5) . ?
C00U C015 1.463(5) . ?
C00V C01L 1.349(6) . ?
C00V C01M 1.390(5) . ?
C00W C01F 1.376(5) . ?
C00W C01N 1.376(6) . ?
C00X C01F 1.446(5) . ?
C00Y C015 1.371(7) . ?
C00Y C01U 1.397(6) . ?
C00Z C01E 1.481(5) . ?
N010 C01B 1.336(5) . ?
N010 C01Z 1.386(5) . ?
C011 C01P 1.466(5) . ?
N012 C01F 1.355(6) . ?
N012 C01Q 1.383(6) . ?
C013 C01B 1.468(5) . ?
C014 N01G 1.349(6) . ?
C015 N017 1.357(6) . ?
C016 C01C 1.321(6) . ?
C016 C01J 1.398(6) . ?
N017 C01S 1.359(7) . ?
C018 C022 1.388(8) . ?
C018 C031 1.377(7) . ?
C019 C01H 1.362(5) . ?
C019 C01O 1.369(5) . ?
N01A C01E 1.366(6) . ?
N01A C024 1.398(6) . ?
C01B C021 1.335(5) . ?
C01C N01K 1.354(6) . ?
C01D C01L 1.470(5) . ?
C01E C020 1.362(6) . ?
N01G C022 1.421(6) . ?
C01H C01R 1.385(6) . ?
N01I C01P 1.363(6) . ?
N01I C02S 1.399(6) . ?
C01J C023 1.392(8) . ?
C01J C02H 1.397(7) . ?
N01K C023 1.407(6) . ?
C01L N01T 1.364(5) . ?
C01M C01W 1.409(7) . ?
C01M C02D 1.387(6) . ?
C01N C01Q 1.386(7) . ?
C01N C02N 1.426(6) . ?
C01O C01V 1.388(6) . ?
C01P C02F 1.358(6) . ?
C01Q C032 1.418(7) . ?
C01R C01Y 1.375(7) . ?
C01S C01U 1.410(8) . ?
C01S C02K 1.389(7) . ?
N01T C01W 1.414(6) . ?
C01U C029 1.364(8) . ?
C01V C01Y 1.399(7) . ?
C01W C027 1.420(5) . ?
N01X C01Y 1.391(6) . ?
N01X N02Z 1.129(9) . ?
N01X N3 0.986(10) . ?
C01Z C026 1.397(6) . ?
C01Z C02C 1.379(6) . ?
C020 C02A 1.393(7) . ?
C021 C026 1.413(6) . ?
C022 C02O 1.418(6) . ?
C023 C030 1.424(7) . ?
C024 C02A 1.434(7) . ?
C024 C02X 1.374(8) . ?
C026 C02J 1.401(6) . ?
C027 C02B 1.372(7) . ?
C028 C02J 1.363(7) . ?
C028 C02W 1.386(8) . ?
C029 C034 1.391(10) . ?
C02A C02Y 1.408(7) . ?
C02B C02E 1.370(8) . ?
C02C C02W 1.369(7) . ?
C02D C02E 1.397(6) . ?
C02F C02M 1.400(8) . ?
O02G C03Q 1.326(8) . ?
C02H C02L 1.379(9) . ?
C02K C02U 1.347(11) . ?
C02L C02R 1.389(12) . ?
C02M C02S 1.378(8) . ?
C02M C03J 1.431(9) . ?
C02N C02Q 1.353(11) . ?
C02O C037 1.371(10) . ?
C02Q C02T 1.390(12) . ?
C02R C030 1.346(11) . ?
C02S C03A 1.443(8) . ?
C02T C032 1.389(11) . ?
C02U C034 1.371(13) . ?
C02V C031 1.365(9) . ?
C02V C037 1.372(12) . ?
C02X C035 1.385(10) . ?
C02Y C033 1.426(10) . ?
N02Z C03B 1.380(7) . ?
C033 C035 1.365(11) . ?
C03A C03C 1.351(10) . ?
C03B C03Q 1.3900 . ?
C03B C03E 1.3900 . ?
C03Q C03K 1.3900 . ?
C03K C03F 1.3900 . ?
C03F C03D 1.3900 . ?
C03D C03E 1.3900 . ?
C03D C16 1.3900 . ?
C03E C03O 1.3900 . ?
C03O C038 1.3900 . ?
C038 C03P 1.3900 . ?
C03P C16 1.3900 . ?
C03C C03G 1.418(12) . ?
C03G C03J 1.315(11) . ?
C25 C20 1.3900 . ?
C25 C37 1.3900 . ?
C25 N3 1.368(11) . ?
C20 C32 1.3900 . ?
C20 O0AA 1.404(12) . ?
C32 C31 1.3900 . ?
C31 C33 1.3900 . ?
C33 C37 1.3900 . ?
C33 C19 1.3900 . ?
C37 C36 1.3900 . ?
C36 C2 1.3900 . ?
C2 C14 1.3900 . ?
C14 C19 1.3900 . ?
N1 C12 1.32(2) . ?
C12 C0AA 1.28(3) . ?
N1AA C30 1.313(10) . ?
C18 C30 1.612(10) . ?

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
O08 Al00 O09 93.27(11) . . ?
O08 Al00 O0B 91.36(10) . . ?
O08 Al00 O00D 90.98(11) . . ?
O08 Al00 O00E 174.54(11) . . ?
O08 Al00 O00F 92.10(11) . . ?
O09 Al00 O0B 90.43(11) . . ?
O09 Al00 O00D 91.42(10) . . ?
O09 Al00 O00E 91.36(11) . . ?
O09 Al00 O00F 174.04(11) . . ?
O0B Al00 O00E 85.70(11) . . ?
O0B Al00 O00F 92.03(12) . . ?
O00D Al00 O0B 176.93(12) . . ?
O00D Al00 O00E 91.80(12) . . ?
O00D Al00 O00F 85.91(12) . . ?
O00F Al00 O00E 83.41(12) . . ?
O00C Al1 O00C 93.66(15) . 2_656 ?
O00C Al1 O00I 90.59(11) . . ?
O00C Al1 O00I 91.52(11) 2_656 . ?
O00C Al1 O00I 90.59(10) 2_656 2_656 ?
O00C Al1 O00I 91.52(11) . 2_656 ?
O00C Al1 O00L 175.10(11) . 2_656 ?
O00C Al1 O00L 91.02(11) . . ?
O00C Al1 O00L 91.02(11) 2_656 2_656 ?
O00C Al1 O00L 175.10(11) 2_656 . ?
O00I Al1 O00I 176.92(16) 2_656 . ?
O00I Al1 O00L 86.98(12) 2_656 2_656 ?
O00I Al1 O00L 90.73(12) . 2_656 ?
O00I Al1 O00L 90.74(12) 2_656 . ?
O00I Al1 O00L 86.98(12) . . ?
O00L Al1 O00L 84.34(16) 2_656 . ?
O007 Al2 O08 95.32(11) . . ?
O007 Al2 O0A 89.28(12) . . ?
O007 Al2 O00H 91.10(11) . . ?
O007 Al2 O00M 173.93(11) . . ?
O007 Al2 O00P 91.10(12) . . ?
O08 Al2 O0A 91.54(10) . . ?
O08 Al2 O00H 89.34(11) . . ?
O08 Al2 O00M 90.63(11) . . ?
O08 Al2 O00P 173.54(13) . . ?
O0A Al2 O00H 179.00(12) . . ?
O0A Al2 O00M 91.75(13) . . ?
O0A Al2 O00P 87.76(12) . . ?
O00M Al2 O00H 87.77(13) . . ?
O00M Al2 O00P 82.97(12) . . ?
O00P Al2 O00H 91.31(12) . . ?
O007 Al3 O007 94.42(14) 2_656 . ?
O007 Al3 O00K 91.29(11) 2_656 . ?
O007 Al3 O00K 90.86(11) 2_656 2_656 ?
O007 Al3 O00K 90.87(11) . . ?
O007 Al3 O00K 91.28(11) . 2_656 ?
O007 Al3 O00N 174.24(11) 2_656 . ?
O007 Al3 O00N 91.08(10) 2_656 2_656 ?
O007 Al3 O00N 174.24(12) . 2_656 ?
O007 Al3 O00N 91.08(10) . . ?
O00K Al3 O00K 176.83(17) 2_656 . ?
O00K Al3 O00N 86.93(13) 2_656 2_656 ?
O00K Al3 O00N 90.71(13) 2_656 . ?
O00K Al3 O00N 90.71(13) . 2_656 ?
O00K Al3 O00N 86.92(13) . . ?
O00N Al3 O00N 83.48(16) . 2_656 ?
O09 Al4 O00G 89.37(11) . . ?
O09 Al4 O00J 91.43(10) . . ?
O09 Al4 O00O 90.58(11) . . ?
O09 Al4 O00Q 173.81(13) . . ?
O00C Al4 O09 95.02(11) . . ?
O00C Al4 O00G 91.14(11) . . ?
O00C Al4 O00J 90.46(12) . . ?
O00C Al4 O00O 174.17(11) . . ?
O00C Al4 O00Q 91.04(12) . . ?
O00G Al4 O00O 87.25(13) . . ?
O00G Al4 O00Q 91.79(12) . . ?
O00J Al4 O00G 178.15(13) . . ?
O00J Al4 O00O 91.06(14) . . ?
O00J Al4 O00Q 87.24(12) . . ?
O00O Al4 O00Q 83.40(12) . . ?
O025 S006 C019 105.7(3) . . ?
O036 S006 C019 103.1(6) . . ?
O039 S006 C019 106.6(3) . . ?
O039 S006 O036 101.8(6) . . ?
O4 S006 C019 105.2(5) . . ?
O4 S006 O025 105.8(6) . . ?
O11 S006 C019 108.9(5) . . ?
O11 S006 O036 130.8(10) . . ?
O11 S006 O039 103.6(7) . . ?
O24 S006 C019 108.1(4) . . ?
O24 S006 O025 103.4(5) . . ?
O24 S006 O4 127.0(9) . . ?
Al2 O007 Al3 129.08(14) . . ?
Al2 O08 Al00 127.84(12) . . ?
Al4 O09 Al00 127.91(13) . . ?
C00T O0A Al2 131.3(2) . . ?
C00T O0B Al00 133.1(2) . . ?
Al4 O00C Al1 128.65(13) . . ?
C00X O00D Al00 133.8(2) . . ?
C011 O00E Al00 130.1(2) . . ?
C00Z O00F Al00 129.0(2) . . ?
C00R O00G Al4 134.0(2) 2_656 . ?
C00U O00H Al2 133.6(3) 2_656 . ?
C00R O00I Al1 131.9(2) . . ?
C00X O00J Al4 131.8(2) . . ?
C00U O00K Al3 132.3(2) . . ?
C01D O00L Al1 133.7(2) . . ?
C00Z O00M Al2 134.6(2) . . ?
C013 O00N Al3 133.6(2) . . ?
C011 O00O Al4 134.1(2) . . ?
C013 O00P Al2 131.8(2) . . ?
C01D O00Q Al4 131.2(3) . . ?
O00G C00R O00I 126.3(3) 2_656 . ?
O00G C00R C014 117.0(3) 2_656 . ?
O00I C00R C014 116.7(3) . . ?
C014 C00S C018 107.2(4) . . ?
O0A C00T C01C 116.4(3) . . ?
O0B C00T O0A 125.5(3) . . ?
O0B C00T C01C 118.0(3) . . ?
O00H C00U O00K 126.6(3) 2_656 . ?
O00H C00U C015 118.0(4) 2_656 . ?
O00K C00U C015 115.3(3) . . ?
C01L C00V C01M 108.4(3) . . ?
C01F C00W C01N 107.5(4) . . ?
O00D C00X C01F 116.8(3) . . ?
O00J C00X O00D 124.9(3) . . ?
O00J C00X C01F 118.3(3) . . ?
C015 C00Y C01U 108.1(4) . . ?
O00F C00Z C01E 116.5(3) . . ?
O00M C00Z O00F 127.0(3) . . ?
O00M C00Z C01E 116.5(3) . . ?
C01B N010 C01Z 108.2(3) . . ?
O00E C011 C01P 117.5(3) . . ?
O00O C011 O00E 126.1(3) . . ?
O00O C011 C01P 116.4(3) . . ?
C01F N012 C01Q 108.8(4) . . ?
O00N C013 O00P 126.4(3) . . ?
O00N C013 C01B 117.9(3) . . ?
O00P C013 C01B 115.7(3) . . ?
C00S C014 C00R 122.4(4) . . ?
N01G C014 C00R 127.1(4) . . ?
N01G C014 C00S 110.5(3) . . ?
C00Y C015 C00U 125.4(4) . . ?
N017 C015 C00U 125.8(5) . . ?
N017 C015 C00Y 108.8(4) . . ?
C01C C016 C01J 109.0(4) . . ?
C015 N017 C01S 109.0(5) . . ?
C022 C018 C00S 107.8(4) . . ?
C031 C018 C00S 130.2(5) . . ?
C031 C018 C022 122.0(5) . . ?
C01H C019 S006 119.8(3) . . ?
C01H C019 C01O 121.4(3) . . ?
C01O C019 S006 118.7(3) . . ?
C01E N01A C024 107.9(4) . . ?
N010 C01B C013 119.9(3) . . ?
C021 C01B N010 111.7(3) . . ?
C021 C01B C013 128.4(4) . . ?
C016 C01C C00T 125.7(4) . . ?
C016 C01C N01K 110.3(4) . . ?
N01K C01C C00T 124.0(4) . . ?
O00L C01D O00Q 127.0(3) . . ?
O00L C01D C01L 117.3(3) . . ?
O00Q C01D C01L 115.7(3) . . ?
N01A C01E C00Z 123.3(4) . . ?
C020 C01E C00Z 126.3(4) . . ?
C020 C01E N01A 110.4(4) . . ?
C00W C01F C00X 123.7(4) . . ?
N012 C01F C00W 108.6(4) . . ?
N012 C01F C00X 127.7(4) . . ?
C014 N01G C022 107.1(4) . . ?
C019 C01H C01R 119.8(4) . . ?
C01P N01I C02S 108.3(4) . . ?
C023 C01J C016 106.6(4) . . ?
C023 C01J C02H 121.5(5) . . ?
C02H C01J C016 132.0(5) . . ?
C01C N01K C023 107.5(4) . . ?
C00V C01L C01D 119.6(3) . . ?
C00V C01L N01T 111.3(3) . . ?
N01T C01L C01D 129.1(4) . . ?
C00V C01M C01W 106.5(4) . . ?
C02D C01M C00V 130.0(4) . . ?
C02D C01M C01W 123.5(4) . . ?
C00W C01N C01Q 108.4(4) . . ?
C00W C01N C02N 129.8(5) . . ?
C01Q C01N C02N 121.8(5) . . ?
C019 C01O C01V 120.0(4) . . ?
N01I C01P C011 124.5(4) . . ?
C02F C01P C011 126.4(4) . . ?
C02F C01P N01I 108.6(4) . . ?
N012 C01Q C01N 106.7(4) . . ?
N012 C01Q C032 133.4(6) . . ?
C01N C01Q C032 119.8(5) . . ?
C01Y C01R C01H 119.5(4) . . ?
N017 C01S C01U 108.2(4) . . ?
N017 C01S C02K 132.9(6) . . ?
C02K C01S C01U 119.0(6) . . ?
C01L N01T C01W 105.9(4) . . ?
C00Y C01U C01S 105.9(5) . . ?
C029 C01U C00Y 132.9(6) . . ?
C029 C01U C01S 121.1(5) . . ?
C01O C01V C01Y 118.4(4) . . ?
C01M C01W N01T 107.9(3) . . ?
C01M C01W C027 118.1(4) . . ?
N01T C01W C027 133.9(4) . . ?
N02Z N01X C01Y 130.5(7) . . ?
N3 N01X C01Y 145.1(10) . . ?
C01R C01Y C01V 120.8(4) . . ?
C01R C01Y N01X 118.0(5) . . ?
N01X C01Y C01V 121.1(5) . . ?
N010 C01Z C026 106.3(4) . . ?
C02C C01Z N010 131.5(4) . . ?
C02C C01Z C026 122.2(4) . . ?
C01E C020 C02A 108.1(4) . . ?
C01B C021 C026 106.2(4) . . ?
C018 C022 N01G 107.4(4) . . ?
C018 C022 C02O 119.2(5) . . ?
C02O C022 N01G 133.4(5) . . ?
C01J C023 N01K 106.7(4) . . ?
C01J C023 C030 120.4(5) . . ?
N01K C023 C030 132.8(6) . . ?
N01A C024 C02A 106.6(4) . . ?
C02X C024 N01A 131.6(5) . . ?
C02X C024 C02A 121.8(5) . . ?
C01Z C026 C021 107.5(3) . . ?
C01Z C026 C02J 119.1(4) . . ?
C02J C026 C021 133.4(4) . . ?
C02B C027 C01W 118.1(4) . . ?
C02J C028 C02W 120.5(4) . . ?
C01U C029 C034 118.3(7) . . ?
C020 C02A C024 106.9(4) . . ?
C020 C02A C02Y 133.1(5) . . ?
C02Y C02A C024 119.9(5) . . ?
C02E C02B C027 122.4(4) . . ?
C02W C02C C01Z 116.8(5) . . ?
C01M C02D C02E 115.9(5) . . ?
C02B C02E C02D 122.0(4) . . ?
C01P C02F C02M 108.5(5) . . ?
C02L C02H C01J 117.4(6) . . ?
C028 C02J C026 118.7(5) . . ?
C02U C02K C01S 119.3(7) . . ?
C02H C02L C02R 120.4(6) . . ?
C02F C02M C03J 135.3(6) . . ?
C02S C02M C02F 107.1(4) . . ?
C02S C02M C03J 116.3(6) . . ?
C02Q C02N C01N 116.8(7) . . ?
C037 C02O C022 117.3(6) . . ?
C02N C02Q C02T 122.9(6) . . ?
C030 C02R C02L 124.1(6) . . ?
N01I C02S C03A 129.2(5) . . ?
C02M C02S N01I 107.4(5) . . ?
C02M C02S C03A 123.4(5) . . ?
C032 C02T C02Q 121.0(6) . . ?
C02K C02U C034 121.8(6) . . ?
C031 C02V C037 121.2(6) . . ?
C02C C02W C028 122.2(5) . . ?
C024 C02X C035 117.4(6) . . ?
C02A C02Y C033 116.5(6) . . ?
N01X N02Z C03B 128.2(7) . . ?
C02R C030 C023 116.2(7) . . ?
C02V C031 C018 118.1(7) . . ?
C02T C032 C01Q 117.7(7) . . ?
C035 C033 C02Y 121.3(6) . . ?
C02U C034 C029 120.5(7) . . ?
C033 C035 C02X 122.9(7) . . ?
C02O C037 C02V 122.1(6) . . ?
C03C C03A C02S 115.2(7) . . ?
N02Z C03B C03Q 120.4(4) . . ?
N02Z C03B C03E 119.5(4) . . ?
C03Q C03B C03E 120.0 . . ?
O02G C03Q C03B 125.1(4) . . ?
O02G C03Q C03K 114.8(4) . . ?
C03B C03Q C03K 120.0 . . ?
C03F C03K C03Q 120.0 . . ?
C03K C03F C03D 120.0 . . ?
C03F C03D C03E 120.0 . . ?
C03F C03D C16 120.0 . . ?
C03E C03D C16 120.0 . . ?
C03D C03E C03B 120.0 . . ?
C03D C03E C03O 120.0 . . ?
C03O C03E C03B 120.0 . . ?
C03E C03O C038 120.0 . . ?
C03P C038 C03O 120.0 . . ?
C16 C03P C038 120.0 . . ?
C03P C16 C03D 120.0 . . ?
C03A C03C C03G 122.4(7) . . ?
C03J C03G C03C 120.5(7) . . ?
C03G C03J C02M 121.2(7) . . ?
C20 C25 C37 120.0 . . ?
N3 C25 C20 118.3(6) . . ?
N3 C25 C37 121.6(6) . . ?
C25 C20 C32 120.0 . . ?
C25 C20 O0AA 130.0(6) . . ?
C32 C20 O0AA 109.8(6) . . ?
C20 C32 C31 120.0 . . ?
C33 C31 C32 120.0 . . ?
C31 C33 C37 120.0 . . ?
C31 C33 C19 120.0 . . ?
C37 C33 C19 120.0 . . ?
C33 C37 C25 120.0 . . ?
C36 C37 C25 120.0 . . ?
C36 C37 C33 120.0 . . ?
C37 C36 C2 120.0 . . ?
C36 C2 C14 120.0 . . ?
C19 C14 C2 120.0 . . ?
C14 C19 C33 120.0 . . ?
N01X N3 C25 137.5(11) . . ?
C0AA C12 N1 176(2) . . ?
N1AA C30 C18 160(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.511
# start Validation Reply Form
_vrf_PLAT084_AlOC-136-HAO7       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The structure contains large voids, which have highly disordered 
solvent molecules inside. This causes the poor quality of the single crystal.
;
_vrf_PLAT097_AlOC-136-HAO7       
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.89 eA-3  
RESPONSE: The reported electron density may be due to  highly disorder water 
molecules in the Intermolecular pore.
;
_vrf_PLAT420_AlOC-136-HAO7       
;
PROBLEM: D-H Bond Without Acceptor  O02G     --H02G     .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with hydroxyl have been removed by the SQUEEZE routine in the 
PLATON software package.
;
_vrf_PLAT971_AlOC-136-HAO7       
;
PROBLEM: Check Calcd Resid. Dens.  2.16Ang From O039            2.57 eA-3  
RESPONSE: Because of highly disordered sulfonic group from HAO7 guest molecules, 
residual densities remain around the sulfonic group.
;
_vrf_PLAT990_AlOC-136-HAO7       
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: Due to the crystals had large voids with badly disordered solvent 
molecules, the crystallographic refinement was completed with the solvent 
contribution subtracted from the data using SQUEEZE from the PLATON package 
of crystallographic software. Although we try our best to solve this problem, 
the problem remains and we can't use the latest edition PLATON to exactly 
calculate the quantity ofsolvent molecule squeezed.
;
# end Validation Reply Form
