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

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

data_AlOC-58
_database_code_depnum_ccdc_archive 'CCDC 2214966'
loop_
_audit_author_name
_audit_author_address
'Dan Luo'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H108 Al8 N24 O36'
_chemical_formula_sum            'C94 H100 Al8 N24 O38'
_chemical_formula_weight         2389.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe Cl C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 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 0.1760 0.1840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 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      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   36.6848(4)
_cell_length_b                   36.6848(4)
_cell_length_c                   36.6848(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49369.5(16)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    17809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.1860
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             14880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            35760
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.605
_diffrn_reflns_theta_min         2.565
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -88.00   0.50    7.04    --  -74.78 -99.00 -30.00   58
  2  ω   -148.00-121.00   0.50    7.04    --  -74.78 -99.00 -30.00   54
  3  ω    -13.00  14.00   0.50    1.76    --   -0.62 -78.00 -90.00   54
  4  ω     88.00 147.00   0.50    7.04    --   73.53 119.00  86.00  118
;
_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      -0.0114092000
_diffrn_orient_matrix_UB_12      0.0346671000
_diffrn_orient_matrix_UB_13      -0.0001697000
_diffrn_orient_matrix_UB_21      -0.0130259000
_diffrn_orient_matrix_UB_22      -0.0040952000
_diffrn_orient_matrix_UB_23      0.0338762000
_diffrn_orient_matrix_UB_31      0.0321578000
_diffrn_orient_matrix_UB_32      0.0106985000
_diffrn_orient_matrix_UB_33      0.0135628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                8021
_reflns_number_total             9351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2946 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.346(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.071
_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)+(0.0943P)²+9.6419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4C,H4D} of C4, {H2C,H2D} of C2, {H5A,H5B} of C5, {H3A,
  H3B} of C3, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  {H6A,H6B} of C6, {H1A,H1B} of C1
2. Restrained distances
 C2-C1
 1.45 with sigma of 0.01
3. Rigid bond restraints
 C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O9, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5)
6.a Riding coordinates:
 O3(H3), C3(H3A,H3B), C4(H4C,H4D), C2(H2C,H2D), C5(H5A,H5B), C6(H6A,H6B),
 C1(H1A,H1B)
6.b Rotating group:
 N7(H7A,H7B)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C15(H15), C17(H17), C24(H24), C23(H23), C9(H9), C12(H12),
 C11(H11)
6.d X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.16701(2) 0.56607(2) 0.41167(2) 0.02740(18) Uani 1 1 d . . . . .
Al02 Al 0.16513(3) 0.61018(2) 0.49094(2) 0.02868(19) Uani 1 1 d . . . . .
O8 O 0.19834(6) 0.52595(6) 0.40656(6) 0.0369(5) Uani 1 1 d . . . . .
O9 O 0.13360(6) 0.52764(5) 0.40674(6) 0.0351(5) Uani 1 1 d . U . . .
O3 O 0.16621(6) 0.56883(5) 0.46204(5) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.165912 0.548338 0.473407 0.041 Uiso 1 1 d R U . . .
O1 O 0.16727(7) 0.64159(6) 0.57264(6) 0.0428(5) Uani 1 1 d . . . . .
O5 O 0.12679(8) 0.63127(7) 0.46244(6) 0.0499(6) Uani 1 1 d . . . . .
O4 O 0.13132(8) 0.60438(6) 0.40829(6) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.16489(8) 0.65776(6) 0.51392(5) 0.0457(6) Uani 1 1 d . . . . .
O7 O 0.20100(8) 0.63274(7) 0.46133(6) 0.0526(7) Uani 1 1 d . . . . .
O10 O 0.20498(7) 0.60106(6) 0.40987(6) 0.0462(6) Uani 1 1 d . . . . .
C13 C 0.11841(9) 0.62778(8) 0.42945(8) 0.0363(7) Uani 1 1 d . . . . .
C14 C 0.09175(11) 0.65435(10) 0.41403(10) 0.0477(8) Uani 1 1 d . . . . .
C19 C 0.16537(10) 0.66525(8) 0.54735(8) 0.0398(7) Uani 1 1 d . . . . .
C7 C 0.21435(10) 0.62713(10) 0.42984(9) 0.0455(8) Uani 1 1 d . . . . .
C16 C 0.08610(13) 0.65785(11) 0.37644(11) 0.0603(11) Uani 1 1 d . . . . .
C20 C 0.16439(12) 0.70401(8) 0.55812(9) 0.0497(9) Uani 1 1 d . . . . .
N3 N 0.04257(16) 0.70660(13) 0.38847(15) 0.0971(17) Uani 1 1 d . . . . .
N2 N 0.14310(18) 0.72584(10) 0.49869(14) 0.117(2) Uani 1 1 d . . . . .
H2A H 0.135640 0.743676 0.485438 0.140 Uiso 1 1 calc R U . . .
H2B H 0.144138 0.704202 0.489715 0.140 Uiso 1 1 calc R U . . .
N4 N 0.10248(15) 0.63862(13) 0.35076(9) 0.0935(16) Uani 1 1 d . . . . .
H4A H 0.118176 0.622222 0.356612 0.112 Uiso 1 1 calc R U . . .
H4B H 0.097431 0.642495 0.328198 0.112 Uiso 1 1 calc R U . . .
N1 N 0.1613(2) 0.77604(10) 0.58153(14) 0.114(2) Uani 1 1 d . . . . .
C22 C 0.17378(15) 0.71362(10) 0.59339(10) 0.0648(13) Uani 1 1 d . . . . .
H22 H 0.181414 0.695742 0.609662 0.078 Uiso 1 1 calc R U . . .
C8 C 0.24152(15) 0.65303(13) 0.41556(13) 0.0790(17) Uani 1 1 d . . . . .
C21 C 0.15324(18) 0.73181(11) 0.53371(13) 0.0780(16) Uani 1 1 d . . . . .
N7 N 0.24559(16) 0.62604(13) 0.35457(13) 0.108(2) Uani 1 1 d . . . . .
H7A H 0.259697 0.627776 0.334942 0.130 Uiso 1 1 d R U . . .
H7B H 0.246346 0.602903 0.361797 0.130 Uiso 1 1 d R U . . .
C18 C 0.06119(17) 0.68576(14) 0.36690(14) 0.0859(18) Uani 1 1 d . . . . .
H18 H 0.057775 0.689595 0.342072 0.103 Uiso 1 1 calc R U . . .
C10 C 0.25698(17) 0.64907(17) 0.38027(16) 0.096(2) Uani 1 1 d . . . . .
C15 C 0.07258(14) 0.67745(13) 0.43725(12) 0.0708(13) Uani 1 1 d . . . . .
H15 H 0.075806 0.675348 0.462311 0.085 Uiso 1 1 calc R U . . .
C17 C 0.04959(18) 0.70262(19) 0.42423(17) 0.102(2) Uani 1 1 d . . . . .
H17 H 0.037949 0.718034 0.440647 0.123 Uiso 1 1 calc R U . . .
C24 C 0.1719(2) 0.74900(12) 0.60450(15) 0.100(2) Uani 1 1 d . . . . .
H24 H 0.178108 0.754791 0.628397 0.120 Uiso 1 1 calc R U . . .
C23 C 0.1514(2) 0.76686(12) 0.54781(16) 0.0918(19) Uani 1 1 d . . . . .
H23 H 0.142698 0.785219 0.532672 0.110 Uiso 1 1 calc R U . . .
N5 N 0.2909(2) 0.7056(2) 0.3921(2) 0.184(4) Uani 1 1 d . . . . .
C9 C 0.2522(2) 0.68200(19) 0.43715(19) 0.125(3) Uani 1 1 d . . . . .
H9 H 0.241683 0.685345 0.459966 0.150 Uiso 1 1 calc R U . . .
C3 C 0.09643(17) 0.52478(19) 0.4175(3) 0.127(3) Uani 1 1 d . U . . .
H3A H 0.091761 0.541198 0.437693 0.152 Uiso 1 1 d R U . . .
H3B H 0.090651 0.500158 0.425193 0.152 Uiso 1 1 d R U . . .
C4 C 0.23441(15) 0.52160(18) 0.4149(3) 0.112(3) Uani 1 1 d . . . . .
H4C H 0.237704 0.496760 0.423283 0.135 Uiso 1 1 d R U . . .
H4D H 0.239484 0.537480 0.435373 0.135 Uiso 1 1 d R U . . .
C12 C 0.2814(3) 0.6783(3) 0.3716(2) 0.166(5) Uani 1 1 d . . . . .
H12 H 0.291759 0.677630 0.348451 0.199 Uiso 1 1 calc R U . . .
C11 C 0.2785(3) 0.7060(2) 0.4249(3) 0.147(3) Uani 1 1 d . U . . .
H11 H 0.287667 0.723163 0.441125 0.177 Uiso 1 1 calc R U . . .
C2 C 0.0700(4) 0.5383(4) 0.3817(4) 0.191(5) Uani 1 1 d D U . . .
H2C H 0.079945 0.558626 0.368078 0.229 Uiso 1 1 d R U . A .
H2D H 0.064785 0.517956 0.365658 0.229 Uiso 1 1 d R U . . .
C5 C 0.2631(4) 0.5283(4) 0.3874(4) 0.209(5) Uani 1 1 d . U . . .
H5A H 0.260828 0.553341 0.379203 0.251 Uiso 1 1 d R U . . .
H5B H 0.258508 0.512631 0.366573 0.251 Uiso 1 1 d R U . . .
C6 C 0.3057(4) 0.5260(6) 0.4012(5) 0.271(9) Uani 1 1 d . U . . .
H6A H 0.310761 0.541822 0.421374 0.406 Uiso 1 1 d R U . . .
H6B H 0.308451 0.501072 0.408734 0.406 Uiso 1 1 d R U . . .
C1 C 0.0384(6) 0.5482(9) 0.4049(7) 0.234(12) Uani 0.5 1 d D U P A 2
H1A H 0.030706 0.527439 0.418801 0.351 Uiso 0.5 1 d R U P A 2
H1B H 0.045606 0.567419 0.421181 0.351 Uiso 0.5 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al02 2.8712(10) 17_556 ?
Al01 O8 1.877(2) . ?
Al01 O9 1.877(2) . ?
Al01 O3 1.851(2) . ?
Al01 O1 1.969(2) 17_556 ?
Al01 O4 1.925(2) . ?
Al01 O10 1.895(2) . ?
Al02 O8 1.874(2) 20_565 ?
Al02 O9 1.880(2) 20_565 ?
Al02 O3 1.851(2) . ?
Al02 O5 1.916(3) . ?
Al02 O2 1.939(2) . ?
Al02 O7 1.896(3) . ?
O8 C4 1.367(6) . ?
O9 C3 1.423(7) . ?
O3 H3 0.8597 . ?
O1 C19 1.272(4) . ?
O5 C13 1.255(4) . ?
O4 C13 1.251(4) . ?
O2 C19 1.257(3) . ?
O7 C7 1.271(4) . ?
O10 C7 1.253(4) . ?
C13 C14 1.492(4) . ?
C14 C16 1.400(5) . ?
C14 C15 1.392(6) . ?
C19 C20 1.476(4) . ?
C7 C8 1.473(5) . ?
C16 N4 1.321(6) . ?
C16 C18 1.416(6) . ?
C20 C22 1.385(5) . ?
C20 C21 1.418(5) . ?
N3 C18 1.295(7) . ?
N3 C17 1.345(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C21 1.355(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N1 C24 1.359(8) . ?
N1 C23 1.332(7) . ?
C22 H22 0.9300 . ?
C22 C24 1.362(5) . ?
C8 C10 1.421(6) . ?
C8 C9 1.383(7) . ?
C21 C23 1.387(6) . ?
N7 H7A 0.8890 . ?
N7 H7B 0.8896 . ?
N7 C10 1.333(6) . ?
C18 H18 0.9300 . ?
C10 C12 1.433(8) . ?
C15 H15 0.9300 . ?
C15 C17 1.339(7) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
N5 C12 1.301(9) . ?
N5 C11 1.288(9) . ?
C9 H9 0.9300 . ?
C9 C11 1.380(9) . ?
C3 H3A 0.9702 . ?
C3 H3B 0.9698 . ?
C3 C2 1.704(15) . ?
C4 H4C 0.9698 . ?
C4 H4D 0.9699 . ?
C4 C5 1.479(13) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C2 H2C 0.9698 . ?
C2 H2D 0.9701 . ?
C2 C1 1.483(13) . ?
C5 H5A 0.9695 . ?
C5 H5B 0.9703 . ?
C5 C6 1.644(19) . ?
C6 H6A 0.9598 . ?
C6 H6B 0.9599 . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9602 . ?

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
O8 Al01 Al02 40.01(7) . 17_556 ?
O8 Al01 O1 89.64(10) . 17_556 ?
O8 Al01 O4 169.34(11) . . ?
O8 Al01 O10 94.44(11) . . ?
O9 Al01 Al02 40.21(7) . 17_556 ?
O9 Al01 O8 78.54(10) . . ?
O9 Al01 O1 89.97(10) . 17_556 ?
O9 Al01 O4 95.63(11) . . ?
O9 Al01 O10 170.16(11) . . ?
O3 Al01 Al02 109.32(7) . 17_556 ?
O3 Al01 O8 98.76(10) . . ?
O3 Al01 O9 97.30(10) . . ?
O3 Al01 O1 169.82(9) . 17_556 ?
O3 Al01 O4 90.79(10) . . ?
O3 Al01 O10 90.53(10) . . ?
O1 Al01 Al02 80.82(7) 17_556 17_556 ?
O4 Al01 Al02 131.81(9) . 17_556 ?
O4 Al01 O1 81.37(10) . 17_556 ?
O10 Al01 Al02 131.15(9) . 17_556 ?
O10 Al01 O1 83.04(10) . 17_556 ?
O10 Al01 O4 90.18(12) . . ?
O8 Al02 Al01 40.08(7) 20_565 20_565 ?
O8 Al02 O9 78.52(10) 20_565 20_565 ?
O8 Al02 O5 169.67(11) 20_565 . ?
O8 Al02 O2 90.00(10) 20_565 . ?
O8 Al02 O7 94.85(12) 20_565 . ?
O9 Al02 Al01 40.12(7) 20_565 20_565 ?
O9 Al02 O5 94.15(11) 20_565 . ?
O9 Al02 O2 89.02(10) 20_565 . ?
O9 Al02 O7 168.81(11) 20_565 . ?
O3 Al02 Al01 108.69(7) . 20_565 ?
O3 Al02 O8 96.33(10) . 20_565 ?
O3 Al02 O9 98.79(10) . 20_565 ?
O3 Al02 O5 91.95(10) . . ?
O3 Al02 O2 170.78(9) . . ?
O3 Al02 O7 90.84(10) . . ?
O5 Al02 Al01 130.86(9) . 20_565 ?
O5 Al02 O2 82.55(11) . . ?
O2 Al02 Al01 80.45(7) . 20_565 ?
O7 Al02 Al01 130.93(9) . 20_565 ?
O7 Al02 O5 91.18(13) . . ?
O7 Al02 O2 81.91(11) . . ?
Al02 O8 Al01 99.91(11) 17_556 . ?
C4 O8 Al01 131.5(3) . . ?
C4 O8 Al02 128.5(3) . 17_556 ?
Al01 O9 Al02 99.67(11) . 17_556 ?
C3 O9 Al01 130.9(3) . . ?
C3 O9 Al02 128.9(3) . 17_556 ?
Al01 O3 Al02 128.10(11) . . ?
Al01 O3 H3 115.9 . . ?
Al02 O3 H3 116.0 . . ?
C19 O1 Al01 125.97(19) . 20_565 ?
C13 O5 Al02 131.7(2) . . ?
C13 O4 Al01 135.9(2) . . ?
C19 O2 Al02 128.4(2) . . ?
C7 O7 Al02 135.8(2) . . ?
C7 O10 Al01 134.3(2) . . ?
O5 C13 C14 117.4(3) . . ?
O4 C13 O5 125.2(3) . . ?
O4 C13 C14 117.4(3) . . ?
C16 C14 C13 122.0(3) . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 C16 118.2(3) . . ?
O1 C19 C20 117.6(3) . . ?
O2 C19 O1 124.3(3) . . ?
O2 C19 C20 118.1(3) . . ?
O7 C7 C8 118.6(3) . . ?
O10 C7 O7 123.3(3) . . ?
O10 C7 C8 118.0(3) . . ?
C14 C16 C18 113.9(4) . . ?
N4 C16 C14 125.9(4) . . ?
N4 C16 C18 120.2(4) . . ?
C22 C20 C19 119.3(3) . . ?
C22 C20 C21 118.6(3) . . ?
C21 C20 C19 122.1(3) . . ?
C18 N3 C17 115.5(4) . . ?
H2A N2 H2B 120.0 . . ?
C21 N2 H2A 120.0 . . ?
C21 N2 H2B 120.0 . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C23 N1 C24 118.0(4) . . ?
C20 C22 H22 119.7 . . ?
C24 C22 C20 120.7(4) . . ?
C24 C22 H22 119.7 . . ?
C10 C8 C7 121.9(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C10 119.2(4) . . ?
N2 C21 C20 124.2(4) . . ?
N2 C21 C23 119.4(4) . . ?
C23 C21 C20 116.4(4) . . ?
H7A N7 H7B 107.0 . . ?
C10 N7 H7A 110.2 . . ?
C10 N7 H7B 112.6 . . ?
C16 C18 H18 116.0 . . ?
N3 C18 C16 128.0(5) . . ?
N3 C18 H18 116.0 . . ?
C8 C10 C12 112.1(5) . . ?
N7 C10 C8 125.7(4) . . ?
N7 C10 C12 120.9(5) . . ?
C14 C15 H15 119.3 . . ?
C17 C15 C14 121.3(4) . . ?
C17 C15 H15 119.3 . . ?
N3 C17 H17 118.5 . . ?
C15 C17 N3 122.9(5) . . ?
C15 C17 H17 118.5 . . ?
N1 C24 C22 121.6(5) . . ?
N1 C24 H24 119.2 . . ?
C22 C24 H24 119.2 . . ?
N1 C23 C21 124.6(5) . . ?
N1 C23 H23 117.7 . . ?
C21 C23 H23 117.7 . . ?
C11 N5 C12 116.9(6) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C11 120.1(6) . . ?
C11 C9 H9 119.9 . . ?
O9 C3 H3A 109.6 . . ?
O9 C3 H3B 111.0 . . ?
O9 C3 C2 108.1(8) . . ?
H3A C3 H3B 108.5 . . ?
C2 C3 H3A 107.9 . . ?
C2 C3 H3B 111.8 . . ?
O8 C4 H4C 107.5 . . ?
O8 C4 H4D 106.7 . . ?
O8 C4 C5 121.2(9) . . ?
H4C C4 H4D 107.0 . . ?
C5 C4 H4C 106.6 . . ?
C5 C4 H4D 107.0 . . ?
C10 C12 H12 116.0 . . ?
N5 C12 C10 128.0(6) . . ?
N5 C12 H12 116.0 . . ?
N5 C11 C9 123.0(7) . . ?
N5 C11 H11 118.5 . . ?
C9 C11 H11 118.5 . . ?
C3 C2 H2C 114.1 . . ?
C3 C2 H2D 110.9 . . ?
H2C C2 H2D 110.6 . . ?
C1 C2 C3 94.3(14) . . ?
C1 C2 H2C 113.6 . . ?
C1 C2 H2D 112.5 . . ?
C4 C5 H5A 107.8 . . ?
C4 C5 H5B 108.2 . . ?
C4 C5 C6 117.2(13) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 103.2 . . ?
C6 C5 H5B 112.2 . . ?
C5 C6 H6A 113.0 . . ?
C5 C6 H6B 103.8 . . ?
H6A C6 H6B 109.5 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 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
Al01 Al02 O3 Al01 -177.95(13) 20_565 . . . ?
Al01 Al02 O7 C7 131.4(4) 20_565 . . . ?
Al01 O8 C4 C5 -92.7(10) . . . . ?
Al01 O9 C3 C2 91.9(7) . . . . ?
Al01 O1 C19 O2 -3.8(6) 20_565 . . . ?
Al01 O1 C19 C20 177.4(3) 20_565 . . . ?
Al01 O4 C13 O5 -1.7(6) . . . . ?
Al01 O4 C13 C14 176.5(3) . . . . ?
Al01 O10 C7 O7 10.3(6) . . . . ?
Al01 O10 C7 C8 -168.0(4) . . . . ?
Al02 Al01 O8 C4 -175.7(6) 17_556 . . . ?
Al02 Al01 O9 C3 171.8(6) 17_556 . . . ?
Al02 Al01 O3 Al02 -177.38(13) 17_556 . . . ?
Al02 Al01 O10 C7 -145.3(3) 17_556 . . . ?
Al02 O8 C4 C5 92.7(9) 17_556 . . . ?
Al02 O9 C3 C2 -98.5(6) 17_556 . . . ?
Al02 O5 C13 O4 11.2(6) . . . . ?
Al02 O5 C13 C14 -167.0(3) . . . . ?
Al02 O2 C19 O1 2.3(6) . . . . ?
Al02 O2 C19 C20 -179.0(3) . . . . ?
Al02 O7 C7 O10 -1.4(7) . . . . ?
Al02 O7 C7 C8 176.9(4) . . . . ?
O8 Al01 O9 Al02 -13.90(9) . . . 17_556 ?
O8 Al01 O9 C3 157.9(6) . . . . ?
O8 Al01 O3 Al02 142.73(16) . . . . ?
O8 Al01 O10 C7 -127.5(4) . . . . ?
O8 Al02 O3 Al01 -138.77(16) 20_565 . . . ?
O8 Al02 O7 C7 111.9(4) 20_565 . . . ?
O8 C4 C5 C6 174.5(11) . . . . ?
O9 Al01 O8 Al02 13.96(9) . . . 17_556 ?
O9 Al01 O8 C4 -161.7(6) . . . . ?
O9 Al01 O3 Al02 -137.81(16) . . . . ?
O9 Al02 O3 Al01 141.92(16) 20_565 . . . ?
O9 Al02 O7 C7 165.0(5) 20_565 . . . ?
O9 C3 C2 C1 -156.0(15) . . . . ?
O3 Al01 O8 Al02 109.70(11) . . . 17_556 ?
O3 Al01 O8 C4 -66.0(6) . . . . ?
O3 Al01 O9 Al02 -111.41(10) . . . 17_556 ?
O3 Al01 O9 C3 60.4(6) . . . . ?
O3 Al01 O10 C7 -28.7(4) . . . . ?
O3 Al02 O7 C7 15.4(4) . . . . ?
O1 Al01 O8 Al02 -76.08(11) 17_556 . . 17_556 ?
O1 Al01 O8 C4 108.2(6) 17_556 . . . ?
O1 Al01 O9 Al02 75.74(11) 17_556 . . 17_556 ?
O1 Al01 O9 C3 -112.5(6) 17_556 . . . ?
O1 Al01 O3 Al02 -2.5(8) 17_556 . . . ?
O1 Al01 O10 C7 143.4(4) 17_556 . . . ?
O1 C19 C20 C22 14.6(6) . . . . ?
O1 C19 C20 C21 -163.8(5) . . . . ?
O5 Al02 O3 Al01 47.42(18) . . . . ?
O5 Al02 O7 C7 -76.5(4) . . . . ?
O5 C13 C14 C16 166.6(4) . . . . ?
O5 C13 C14 C15 -11.1(6) . . . . ?
O4 Al01 O8 Al02 -43.6(6) . . . 17_556 ?
O4 Al01 O8 C4 140.7(8) . . . . ?
O4 Al01 O9 Al02 157.07(10) . . . 17_556 ?
O4 Al01 O9 C3 -31.2(6) . . . . ?
O4 Al01 O3 Al02 -42.04(17) . . . . ?
O4 Al01 O10 C7 62.1(4) . . . . ?
O4 C13 C14 C16 -11.7(6) . . . . ?
O4 C13 C14 C15 170.6(4) . . . . ?
O2 Al02 O7 C7 -158.8(4) . . . . ?
O2 C19 C20 C22 -164.3(4) . . . . ?
O2 C19 C20 C21 17.3(6) . . . . ?
O7 Al02 O3 Al01 -43.80(18) . . . . ?
O7 C7 C8 C10 -178.4(6) . . . . ?
O7 C7 C8 C9 1.6(9) . . . . ?
O10 Al01 O8 Al02 -159.07(10) . . . 17_556 ?
O10 Al01 O8 C4 25.2(6) . . . . ?
O10 Al01 O3 Al02 48.15(18) . . . . ?
O10 C7 C8 C10 0.0(8) . . . . ?
O10 C7 C8 C9 180.0(6) . . . . ?
C13 C14 C16 N4 1.0(8) . . . . ?
C13 C14 C16 C18 -176.9(4) . . . . ?
C13 C14 C15 C17 177.2(6) . . . . ?
C14 C16 C18 N3 -3.1(9) . . . . ?
C14 C15 C17 N3 2.1(11) . . . . ?
C19 C20 C22 C24 -177.7(5) . . . . ?
C19 C20 C21 N2 -1.0(9) . . . . ?
C19 C20 C21 C23 176.2(5) . . . . ?
C7 C8 C10 N7 10.6(12) . . . . ?
C7 C8 C10 C12 177.3(8) . . . . ?
C7 C8 C9 C11 177.9(8) . . . . ?
C16 C14 C15 C17 -0.6(8) . . . . ?
C20 C22 C24 N1 -0.7(10) . . . . ?
C20 C21 C23 N1 4.0(11) . . . . ?
N2 C21 C23 N1 -178.7(7) . . . . ?
N4 C16 C18 N3 178.9(6) . . . . ?
C22 C20 C21 N2 -179.4(6) . . . . ?
C22 C20 C21 C23 -2.2(8) . . . . ?
C8 C10 C12 N5 2.1(17) . . . . ?
C8 C9 C11 N5 8.8(18) . . . . ?
C21 C20 C22 C24 0.7(8) . . . . ?
N7 C10 C12 N5 169.6(11) . . . . ?
C18 N3 C17 C15 -3.8(11) . . . . ?
C10 C8 C9 C11 -2.2(13) . . . . ?
C15 C14 C16 N4 178.8(5) . . . . ?
C15 C14 C16 C18 0.9(7) . . . . ?
C17 N3 C18 C16 4.5(11) . . . . ?
C24 N1 C23 C21 -4.0(12) . . . . ?
C23 N1 C24 C22 2.2(11) . . . . ?
C9 C8 C10 N7 -169.4(8) . . . . ?
C9 C8 C10 C12 -2.7(12) . . . . ?
C12 N5 C11 C9 -9.3(18) . . . . ?
C11 N5 C12 C10 4(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 -0.903 -0.934 -0.626 15748.6 3139.2 ?
2 -0.432 -0.180 -0.101 4508.1 329.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.932
_oxdiff_exptl_absorpt_empirical_full_min 0.462
# start Validation Reply Form
_vrf_PLAT220_AlOC-58             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: Some disorder in molecule
;
_vrf_PLAT420_AlOC-58             
;
PROBLEM:  D-H Bond Without Acceptor  O3      --H3      .     Please Check     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
# 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-59
_database_code_depnum_ccdc_archive 'CCDC 2214967'
loop_
_audit_author_name
_audit_author_address
'Dan Luo'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 Al8 N32 O40'
_chemical_formula_sum            'C96 H80 Al8 N32 O40'
_chemical_formula_weight         2537.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-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'
'-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                   23.0719(3)
_cell_length_b                   23.0719(3)
_cell_length_c                   14.7983(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7877.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      59.8830
_cell_measurement_theta_min      4.5310
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14401
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.635
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  38.00   0.50    0.34    --   -0.94  85.00   0.00   58
  2  ω    -14.00  18.00   0.50    0.34    --   -0.94  38.00 -90.00   64
  3  ω     37.00  62.00   0.50    0.34    --   -0.94  38.00 -90.00   50
  4  ω     79.00 136.00   0.50    1.35    --   73.43 125.00 -30.00  114
  5  ω     72.00 146.00   0.50    1.35    --   73.43 146.00  54.00  148
  6  ω    -70.00  -1.00   0.50    1.35    --  -75.30  36.00-171.00  138
  7  ω   -146.00-120.00   0.50    1.35    --  -75.30 -99.00 150.00   52
  8  ω   -135.00 -81.00   0.50    1.35    --  -75.30-125.00-150.00  108
;
_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      0.0266542000
_diffrn_orient_matrix_UB_12      0.0506813000
_diffrn_orient_matrix_UB_13      0.0149069000
_diffrn_orient_matrix_UB_21      -0.0440977000
_diffrn_orient_matrix_UB_22      0.0279177000
_diffrn_orient_matrix_UB_23      -0.0394439000
_diffrn_orient_matrix_UB_31      -0.0267075000
_diffrn_orient_matrix_UB_32      0.0043264000
_diffrn_orient_matrix_UB_33      0.0801237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3510
_reflns_number_total             4441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.073
_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)+(0.1708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 N00M, N00E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00C, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00K, C00H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00O, C00H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00G, C00C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N00M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00J) \\sim Ueq, Uanis(C00F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O04(H04)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00I(H00I), C00K(H00K), C00O(H00O), C00J(H00J)
3.c Fitted hexagon refined as free rotating group:
 C00K(N00M,C00O,C00J,C00F,C00H)
3.d X=CH2 refined with riding coordinates:
 N00E(H00A,H00B), N00N(H00C,H00E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.68714(6) 0.500000 0.500000 0.0385(4) Uani 1 2 d S T P . .
Al02 Al 0.63149(5) 0.36851(5) 0.500000 0.0369(4) Uani 1 2 d S T P . .
O03 O 0.71118(12) 0.36107(12) 0.4709(2) 0.0446(8) Uani 1 1 d . . . . .
O04 O 0.63241(12) 0.44578(12) 0.4686(2) 0.0381(6) Uani 1 1 d . . . . .
H04 H 0.603449 0.458090 0.435044 0.046 Uiso 1 1 d R U . . .
O05 O 0.74895(13) 0.44919(12) 0.4634(3) 0.0534(9) Uani 1 1 d . . . . .
O06 O 0.65146(15) 0.38295(13) 0.6222(2) 0.0509(8) Uani 1 1 d . . . . .
O07 O 0.69269(15) 0.46994(12) 0.6192(2) 0.0501(8) Uani 1 1 d . . . . .
C008 C 0.75175(15) 0.39640(17) 0.4518(3) 0.0371(8) Uani 1 1 d . . . . .
C009 C 0.80609(18) 0.3712(2) 0.4165(3) 0.0464(10) Uani 1 1 d . . . . .
C00A C 0.6773(2) 0.4259(2) 0.6597(3) 0.0536(12) Uani 1 1 d . . . . .
N00B N 0.9105(3) 0.3265(3) 0.3532(5) 0.0879(18) Uani 1 1 d . . . . .
C00C C 0.8102(3) 0.3127(3) 0.4007(5) 0.0734(16) Uani 1 1 d . U . . .
C00D C 0.8659(4) 0.2935(3) 0.3669(7) 0.110(3) Uani 1 1 d . . . . .
H00D H 0.870046 0.253435 0.353696 0.132 Uiso 1 1 calc R U . . .
N00E N 0.7472(4) 0.5096(3) 0.7657(5) 0.121(3) Uani 1 1 d . . . . .
H00A H 0.738088 0.519258 0.709921 0.145 Uiso 1 1 calc R U . . .
H00B H 0.770565 0.531894 0.797423 0.145 Uiso 1 1 calc R U . . .
C00G C 0.8545(2) 0.4058(3) 0.4009(7) 0.092(3) Uani 1 1 d . . . . .
H00G H 0.852565 0.446719 0.408007 0.110 Uiso 1 1 calc R U . . .
C00I C 0.9049(3) 0.3793(3) 0.3752(7) 0.110(3) Uani 1 1 d . . . . .
H00I H 0.938825 0.402662 0.373615 0.132 Uiso 1 1 calc R U . . .
C00K C 0.7379(4) 0.4508(3) 0.8937(4) 0.148(4) Uani 1 1 d G U . . .
H00K H 0.763210 0.476493 0.924639 0.178 Uiso 1 1 calc R U . . .
N00M N 0.7135(5) 0.4040(4) 0.9392(3) 0.197(5) Uani 1 1 d G U . . .
C00O C 0.6765(5) 0.3664(3) 0.8940(4) 0.188(6) Uani 1 1 d G U . . .
H00O H 0.659814 0.334478 0.925065 0.225 Uiso 1 1 calc R U . . .
C00J C 0.6637(3) 0.3756(3) 0.8033(4) 0.132(4) Uani 1 1 d G U . . .
H00J H 0.638377 0.349897 0.772393 0.159 Uiso 1 1 calc R U . . .
C00F C 0.6881(3) 0.4224(2) 0.7578(3) 0.097(3) Uani 1 1 d G U . . .
C00H C 0.7251(4) 0.4600(2) 0.8030(3) 0.121(4) Uani 1 1 d G U . . .
N00N N 0.7681(6) 0.2780(5) 0.4145(13) 0.267(9) Uani 1 1 d . . . . .
H00C H 0.734854 0.291374 0.435007 0.320 Uiso 1 1 calc R U . . .
H00E H 0.772265 0.240774 0.403655 0.320 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
Al01 O04 1.837(3) 6_566 ?
Al01 O04 1.837(3) . ?
Al01 O05 1.924(3) 6_566 ?
Al01 O05 1.924(3) . ?
Al01 O07 1.900(3) . ?
Al01 O07 1.900(3) 6_566 ?
Al02 O03 1.896(3) . ?
Al02 O03 1.896(3) 8_666 ?
Al02 O04 1.842(3) 8_666 ?
Al02 O04 1.842(3) . ?
Al02 O06 1.895(3) . ?
Al02 O06 1.895(3) 8_666 ?
O03 C008 1.273(5) . ?
O04 H04 0.8800 . ?
O05 C008 1.232(5) . ?
O06 C00A 1.283(5) . ?
O07 C00A 1.232(6) . ?
C008 C009 1.478(5) . ?
C009 C00C 1.372(7) . ?
C009 C00G 1.393(7) . ?
C00A C00F 1.475(6) . ?
N00B C00D 1.297(10) . ?
N00B C00I 1.268(9) . ?
C00C C00D 1.447(9) . ?
C00C N00N 1.276(10) . ?
C00D H00D 0.9500 . ?
N00E H00A 0.8800 . ?
N00E H00B 0.8800 . ?
N00E C00H 1.371(9) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.368(7) . ?
C00I H00I 0.9500 . ?
C00K H00K 0.9500 . ?
C00K N00M 1.3900 . ?
C00K C00H 1.3900 . ?
N00M C00O 1.3900 . ?
C00O H00O 0.9500 . ?
C00O C00J 1.3900 . ?
C00J H00J 0.9500 . ?
C00J C00F 1.3900 . ?
C00F C00H 1.3900 . ?
N00N H00C 0.8800 . ?
N00N H00E 0.8800 . ?

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
O04 Al01 O04 93.16(18) 6_566 . ?
O04 Al01 O05 174.60(14) . 6_566 ?
O04 Al01 O05 174.60(14) 6_566 . ?
O04 Al01 O05 91.35(12) 6_566 6_566 ?
O04 Al01 O05 91.35(12) . . ?
O04 Al01 O07 93.46(14) 6_566 . ?
O04 Al01 O07 91.85(13) . . ?
O04 Al01 O07 93.47(14) . 6_566 ?
O04 Al01 O07 91.85(13) 6_566 6_566 ?
O05 Al01 O05 84.32(19) . 6_566 ?
O07 Al01 O05 84.90(15) . 6_566 ?
O07 Al01 O05 89.36(16) . . ?
O07 Al01 O05 84.90(15) 6_566 . ?
O07 Al01 O05 89.36(16) 6_566 6_566 ?
O07 Al01 O07 172.3(2) . 6_566 ?
O03 Al02 O03 82.87(18) 8_666 . ?
O03 Al02 O06 89.82(15) 8_666 8_666 ?
O03 Al02 O06 89.82(15) . . ?
O03 Al02 O06 86.08(14) 8_666 . ?
O03 Al02 O06 86.08(14) . 8_666 ?
O04 Al02 O03 173.97(13) . 8_666 ?
O04 Al02 O03 173.97(13) 8_666 . ?
O04 Al02 O03 91.10(12) 8_666 8_666 ?
O04 Al02 O03 91.10(12) . . ?
O04 Al02 O04 94.92(18) . 8_666 ?
O04 Al02 O06 93.87(13) . . ?
O04 Al02 O06 93.87(13) 8_666 8_666 ?
O04 Al02 O06 89.83(14) . 8_666 ?
O04 Al02 O06 89.83(14) 8_666 . ?
O06 Al02 O06 174.5(2) . 8_666 ?
C008 O03 Al02 134.9(3) . . ?
Al01 O04 Al02 127.11(16) . . ?
Al01 O04 H04 116.4 . . ?
Al02 O04 H04 116.5 . . ?
C008 O05 Al01 132.9(3) . . ?
C00A O06 Al02 131.5(3) . . ?
C00A O07 Al01 137.2(3) . . ?
O03 C008 C009 116.7(4) . . ?
O05 C008 O03 124.3(4) . . ?
O05 C008 C009 118.9(4) . . ?
C00C C009 C008 120.5(4) . . ?
C00C C009 C00G 118.7(4) . . ?
C00G C009 C008 120.8(4) . . ?
O06 C00A C00F 117.5(4) . . ?
O07 C00A O06 124.0(4) . . ?
O07 C00A C00F 118.4(4) . . ?
C00I N00B C00D 116.3(6) . . ?
C009 C00C C00D 115.0(6) . . ?
N00N C00C C009 122.4(8) . . ?
N00N C00C C00D 122.6(9) . . ?
N00B C00D C00C 125.3(6) . . ?
N00B C00D H00D 117.3 . . ?
C00C C00D H00D 117.3 . . ?
H00A N00E H00B 120.0 . . ?
C00H N00E H00A 120.0 . . ?
C00H N00E H00B 120.0 . . ?
C009 C00G H00G 120.9 . . ?
C00I C00G C009 118.1(6) . . ?
C00I C00G H00G 120.9 . . ?
N00B C00I C00G 126.0(7) . . ?
N00B C00I H00I 117.0 . . ?
C00G C00I H00I 117.0 . . ?
N00M C00K H00K 120.0 . . ?
N00M C00K C00H 120.0 . . ?
C00H C00K H00K 120.0 . . ?
C00K N00M C00O 120.0 . . ?
N00M C00O H00O 120.0 . . ?
C00J C00O N00M 120.0 . . ?
C00J C00O H00O 120.0 . . ?
C00O C00J H00J 120.0 . . ?
C00O C00J C00F 120.0 . . ?
C00F C00J H00J 120.0 . . ?
C00J C00F C00A 116.8(4) . . ?
C00J C00F C00H 120.0 . . ?
C00H C00F C00A 122.9(4) . . ?
N00E C00H C00K 116.0(4) . . ?
N00E C00H C00F 123.8(4) . . ?
C00F C00H C00K 120.0 . . ?
C00C N00N H00C 120.0 . . ?
C00C N00N H00E 120.0 . . ?
H00C N00N H00E 120.0 . . ?

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
Al01 O05 C008 O03 -6.6(7) . . . . ?
Al01 O05 C008 C009 175.6(3) . . . . ?
Al01 O07 C00A O06 2.7(9) . . . . ?
Al01 O07 C00A C00F -175.9(5) . . . . ?
Al02 O03 C008 O05 13.2(7) . . . . ?
Al02 O03 C008 C009 -168.9(3) . . . . ?
Al02 O06 C00A O07 3.5(9) . . . . ?
Al02 O06 C00A C00F -177.8(4) . . . . ?
O03 Al02 O03 C008 -169.8(5) 8_666 . . . ?
O03 Al02 O04 Al01 -45.5(2) . . . . ?
O03 Al02 O06 C00A 68.0(5) . . . . ?
O03 Al02 O06 C00A 150.9(5) 8_666 . . . ?
O03 C008 C009 C00C 3.7(7) . . . . ?
O03 C008 C009 C00G -174.6(6) . . . . ?
O04 Al01 O04 Al02 -134.1(2) 6_566 . . . ?
O04 Al01 O07 C00A 106.9(5) 6_566 . . . ?
O04 Al01 O07 C00A 13.6(5) . . . . ?
O04 Al02 O03 C008 10.2(4) . . . . ?
O04 Al02 O04 Al01 134.6(2) 8_666 . . . ?
O04 Al02 O06 C00A -118.0(5) 8_666 . . . ?
O04 Al02 O06 C00A -23.1(5) . . . . ?
O05 Al01 O04 Al02 48.9(2) . . . . ?
O05 Al01 O07 C00A -77.7(5) . . . . ?
O05 Al01 O07 C00A -162.1(5) 6_566 . . . ?
O05 C008 C009 C00C -178.4(5) . . . . ?
O05 C008 C009 C00G 3.4(8) . . . . ?
O06 Al02 O03 C008 99.9(4) 8_666 . . . ?
O06 Al02 O03 C008 -83.7(4) . . . . ?
O06 Al02 O04 Al01 -131.6(2) 8_666 . . . ?
O06 Al02 O04 Al01 44.4(2) . . . . ?
O06 C00A C00F C00J -6.7(8) . . . . ?
O06 C00A C00F C00H 167.0(5) . . . . ?
O07 Al01 O04 Al02 -40.5(2) . . . . ?
O07 Al01 O04 Al02 133.9(2) 6_566 . . . ?
O07 C00A C00F C00J 172.0(5) . . . . ?
O07 C00A C00F C00H -14.2(8) . . . . ?
C008 C009 C00C C00D -179.5(6) . . . . ?
C008 C009 C00C N00N 0.7(15) . . . . ?
C008 C009 C00G C00I 174.8(8) . . . . ?
C009 C00C C00D N00B 1.6(14) . . . . ?
C009 C00G C00I N00B 9.2(17) . . . . ?
C00A C00F C00H N00E 12.0(9) . . . . ?
C00A C00F C00H C00K -173.6(8) . . . . ?
C00C C009 C00G C00I -3.5(12) . . . . ?
C00D N00B C00I C00G -8.8(17) . . . . ?
C00G C009 C00C C00D -1.2(11) . . . . ?
C00G C009 C00C N00N 179.0(13) . . . . ?
C00I N00B C00D C00C 3.2(16) . . . . ?
C00K N00M C00O C00J 0.0 . . . . ?
N00M C00K C00H N00E 174.9(8) . . . . ?
N00M C00K C00H C00F 0.0 . . . . ?
N00M C00O C00J C00F 0.0 . . . . ?
C00O C00J C00F C00A 173.9(7) . . . . ?
C00O C00J C00F C00H 0.0 . . . . ?
C00J C00F C00H N00E -174.5(9) . . . . ?
C00J C00F C00H C00K 0.0 . . . . ?
C00H C00K N00M C00O 0.0 . . . . ?
N00N C00C C00D N00B -178.6(14) . . . . ?

_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 -0.439 527.5 157.5 ?
2 0.000 0.500 -0.164 1049.5 195.6 ?
3 0.500 0.000 -0.633 1049.5 195.6 ?
4 0.500 0.500 -0.575 527.5 157.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_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 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.515
# start Validation Reply Form
_vrf_PLAT242_AlOC-59             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C00C Check    
RESPONSE: Some disorder in molecule
;
_vrf_PLAT420_AlOC-59             
;
PROBLEM: D-H Without Acceptor        O04     --H04     .     Please Check      
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
####################################################################### 
# 
# 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_4Bz@AlOC-59
_database_code_depnum_ccdc_archive 'CCDC 2214969'
loop_
_audit_author_name
_audit_author_address
'Dan Luo'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H88 Al8 N32 O40, 4(C7 H5 O)'
_chemical_formula_sum            'C124 H100 Al8 N32 O44'
_chemical_formula_weight         2958.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-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'
'-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                   22.8500(3)
_cell_length_b                   22.8500(3)
_cell_length_c                   14.9095(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7784.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6742
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      70.0630
_cell_measurement_theta_min      2.7190
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59005
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.667
_diffrn_reflns_theta_min         3.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 164.00   0.50    1.28    --  105.36 152.00 -18.00  204
  2  ω     25.00  81.00   0.50    0.32    --   47.08  77.00  60.00  112
  3  ω    -26.00  47.00   0.50    0.32    --   47.08 -38.00  60.00  146
  4  ω     33.00 111.00   0.50    1.28    --  105.36-125.00  90.00  156
  5  ω     33.00  75.00   0.50    1.28    --  105.36 -61.00  60.00   84
  6  ω    -27.00  30.00   0.50    0.32    --   47.08 -19.00  90.00  114
  7  ω   -174.00 -89.00   0.50    1.28    -- -104.50 -12.00-176.00  170
  8  ω   -174.00 -92.00   0.50    1.28    -- -104.50 -30.00-180.00  164
  9  ω   -119.00 -53.00   0.50    0.32    --  -47.08-156.00-149.00  132
 10  ω   -101.00 -32.00   0.50    1.28    -- -104.50  77.00  60.00  138
 11  ω    -68.00 -32.00   0.50    1.28    -- -104.50  61.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0438282000
_diffrn_orient_matrix_UB_12      0.0512784000
_diffrn_orient_matrix_UB_13      -0.0003569000
_diffrn_orient_matrix_UB_21      0.0506050000
_diffrn_orient_matrix_UB_22      -0.0432265000
_diffrn_orient_matrix_UB_23      -0.0164035000
_diffrn_orient_matrix_UB_31      -0.0082796000
_diffrn_orient_matrix_UB_32      0.0068121000
_diffrn_orient_matrix_UB_33      -0.1019705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                3417
_reflns_number_total             3983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 1234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.004
_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          0.2670
_refine_ls_wR_factor_ref         0.2804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1A_$1-H1A
 2.2 with sigma of 0.02
 H00R_$2-H1B
 2.2 with sigma of 0.02
 H1B-H00R_$2
 2.2 with sigma of 0.02
2. Rigid bond restraints
 C00N, C00P, C00S, C00E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N00H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N00O, C00M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00R, C00K
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C2
 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(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00N) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00P) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N00O) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O3(0.5)
5.a Riding coordinates:
 O03(H03)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00J(H00J), C00F(H00F), C00M(H00M), C00K(H00K), C00R(H00R),
 C00P(H00P), C00S(H00S), C47(H47)
5.c Fitted hexagon refined as free rotating group:
 N00O(C00M,C00I,C00E,C00K,C00R)
5.d X=CH2 refined with riding coordinates:
 N00H(H00A,H00C), N1(H1A,H1B)
;
_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
Al01 Al 0.31150(9) 0.500000 0.500000 0.0480(6) Uani 1 2 d S T P . .
Al02 Al 0.36688(6) 0.63312(6) 0.500000 0.0486(6) Uani 1 2 d S T P . .
O03 O 0.36620(16) 0.55502(16) 0.4691(3) 0.0506(9) Uani 1 1 d . . . . .
H03 H 0.395570 0.542752 0.435928 0.061 Uiso 1 1 d R U . . .
O04 O 0.24956(17) 0.44954(16) 0.5356(3) 0.0580(10) Uani 1 1 d . . . . .
O05 O 0.28576(18) 0.35951(17) 0.5296(3) 0.0591(12) Uani 1 1 d . . . . .
O06 O 0.3059(2) 0.47018(18) 0.3817(3) 0.0590(11) Uani 1 1 d . . . . .
O07 O 0.3456(2) 0.38162(17) 0.3792(3) 0.0600(11) Uani 1 1 d . . . . .
C008 C 0.2449(2) 0.3953(2) 0.5471(4) 0.0469(11) Uani 1 1 d . . . . .
C00A C 0.3216(3) 0.4245(3) 0.3417(5) 0.0571(14) Uani 1 1 d . . . . .
C00B C 0.1420(3) 0.4101(4) 0.5950(9) 0.098(3) Uani 1 1 d . . . . .
H00B H 0.145429 0.450720 0.582676 0.117 Uiso 1 1 calc R U . . .
C00J C 0.0897(4) 0.3864(5) 0.6247(10) 0.112(4) Uani 1 1 d . . . . .
H00J H 0.056210 0.410920 0.628364 0.134 Uiso 1 1 calc R U . . .
N00C N 0.0849(5) 0.3303(5) 0.6484(8) 0.124(4) Uani 1 1 d . . . . .
C00F C 0.1311(5) 0.2952(4) 0.6364(10) 0.114(4) Uani 1 1 d . . . . .
H00F H 0.126902 0.254864 0.650521 0.137 Uiso 1 1 calc R U . . .
N00H N 0.2427(5) 0.5022(5) 0.2390(7) 0.129(4) Uani 1 1 d . . . . .
H00A H 0.216337 0.522107 0.208749 0.155 Uiso 1 1 calc R U . . .
H00C H 0.251259 0.512138 0.294500 0.155 Uiso 1 1 calc R U . . .
N00O N 0.2764(5) 0.3966(4) 0.0678(4) 0.191(7) Uani 1 1 d G U . . .
C00M C 0.2533(4) 0.4446(4) 0.1126(5) 0.152(7) Uani 1 1 d G U . . .
H00M H 0.225918 0.469404 0.083228 0.182 Uiso 1 1 calc R U . . .
C00I C 0.2701(4) 0.4564(3) 0.2003(5) 0.102(3) Uani 1 1 d G . . . .
C00E C 0.3101(3) 0.4201(3) 0.2432(3) 0.089(3) Uani 1 1 d G . . . .
C00K C 0.3333(4) 0.3721(3) 0.1984(5) 0.133(6) Uani 1 1 d G U . . .
H00K H 0.360621 0.347298 0.227764 0.160 Uiso 1 1 calc R U . . .
C00R C 0.3164(5) 0.3603(4) 0.1107(5) 0.152(5) Uani 1 1 d G U . . .
H00R H 0.332244 0.327445 0.080065 0.182 Uiso 1 1 calc R U . . .
C00N C 0.1087(10) 0.3913(10) 0.250000 0.153(7) Uani 1 2 d S TU P . .
C00P C 0.1361(11) 0.3756(10) 0.3275(14) 0.166(6) Uani 1 1 d . U . . .
H00P H 0.122904 0.391041 0.383067 0.199 Uiso 1 1 calc R U . . .
C00S C 0.1815(11) 0.3385(10) 0.3261(14) 0.163(6) Uani 1 1 d . U . . .
H00S H 0.206704 0.331723 0.375717 0.196 Uiso 1 1 calc R U . . .
O3 O 0.056(2) 0.451(2) 0.337(3) 0.244(14) Uani 0.5 1 d . U P . .
C47 C 0.1868(12) 0.3132(12) 0.250000 0.183(14) Uani 1 2 d S T P . .
H47 H 0.216189 0.283815 0.250000 0.220 Uiso 1 2 calc R U P . .
C5 C 0.0635(16) 0.4365(16) 0.250000 0.230(2) Uani 1 2 d S TU P . .
C1 C 0.1902(3) 0.3719(3) 0.5835(4) 0.0568(14) Uani 1 1 d . . . . .
C2 C 0.1844(4) 0.3144(4) 0.6045(7) 0.087(2) Uani 1 1 d . U . . .
N1 N 0.2316(9) 0.2773(8) 0.5894(9) 0.231(8) Uani 1 1 d . U . . .
H1A H 0.264326 0.291226 0.566644 0.278 Uiso 1 1 calc DR U . . .
H1B H 0.228846 0.239819 0.602520 0.278 Uiso 1 1 calc DR 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
Al01 O03 1.831(4) . ?
Al01 O03 1.832(4) 6_566 ?
Al01 O04 1.901(4) 6_566 ?
Al01 O04 1.901(4) . ?
Al01 O06 1.895(4) 6_566 ?
Al01 O06 1.895(4) . ?
Al02 O03 1.843(4) 8_666 ?
Al02 O03 1.843(4) . ?
Al02 O05 1.913(5) 6_566 ?
Al02 O05 1.913(5) 4_565 ?
Al02 O07 1.896(4) 6_566 ?
Al02 O07 1.896(4) 4_565 ?
O03 H03 0.8799 . ?
O04 C008 1.255(6) . ?
O05 C008 1.268(7) . ?
O06 C00A 1.254(8) . ?
O07 C00A 1.255(7) . ?
C008 C1 1.464(8) . ?
C00A C00E 1.494(8) . ?
C00B H00B 0.9500 . ?
C00B C00J 1.384(10) . ?
C00B C1 1.415(11) . ?
C00J H00J 0.9500 . ?
C00J N00C 1.335(15) . ?
N00C C00F 1.337(16) . ?
C00F H00F 0.9500 . ?
C00F C2 1.380(13) . ?
N00H H00A 0.8800 . ?
N00H H00C 0.8800 . ?
N00H C00I 1.349(12) . ?
N00O C00M 1.3900 . ?
N00O C00R 1.3900 . ?
C00M H00M 0.9500 . ?
C00M C00I 1.3900 . ?
C00I C00E 1.3900 . ?
C00E C00K 1.3900 . ?
C00K H00K 0.9500 . ?
C00K C00R 1.3900 . ?
C00R H00R 0.9500 . ?
C00N C00P 1.36(3) . ?
C00N C00P 1.36(3) 16 ?
C00N C5 1.46(5) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.34(3) . ?
C00S H00S 0.9500 . ?
C00S C47 1.28(3) . ?
O3 C5 1.35(4) . ?
C47 H47 0.9500 . ?
C1 C2 1.359(10) . ?
C2 N1 1.391(17) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?

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
O03 Al01 O03 93.9(2) . 6_566 ?
O03 Al01 O04 173.98(18) 6_566 6_566 ?
O03 Al01 O04 91.24(16) 6_566 . ?
O03 Al01 O04 91.24(16) . 6_566 ?
O03 Al01 O04 173.98(18) . . ?
O03 Al01 O06 91.88(18) . 6_566 ?
O03 Al01 O06 91.88(18) 6_566 . ?
O03 Al01 O06 93.38(19) 6_566 6_566 ?
O03 Al01 O06 93.38(19) . . ?
O04 Al01 O04 83.8(3) . 6_566 ?
O06 Al01 O04 89.5(2) . . ?
O06 Al01 O04 84.7(2) . 6_566 ?
O06 Al01 O04 89.5(2) 6_566 6_566 ?
O06 Al01 O04 84.7(2) 6_566 . ?
O06 Al01 O06 172.3(3) 6_566 . ?
O03 Al02 O03 94.5(2) 8_666 . ?
O03 Al02 O05 91.12(17) 8_666 4_565 ?
O03 Al02 O05 174.37(18) 8_666 6_566 ?
O03 Al02 O05 91.12(17) . 6_566 ?
O03 Al02 O05 174.37(18) . 4_565 ?
O03 Al02 O07 90.76(19) 8_666 6_566 ?
O03 Al02 O07 90.76(19) . 4_565 ?
O03 Al02 O07 93.61(18) 8_666 4_565 ?
O03 Al02 O07 93.61(18) . 6_566 ?
O05 Al02 O05 83.3(3) 4_565 6_566 ?
O07 Al02 O05 86.02(19) 6_566 4_565 ?
O07 Al02 O05 89.2(2) 6_566 6_566 ?
O07 Al02 O05 86.02(19) 4_565 6_566 ?
O07 Al02 O05 89.2(2) 4_565 4_565 ?
O07 Al02 O07 173.6(3) 6_566 4_565 ?
Al01 O03 Al02 127.4(2) . . ?
Al01 O03 H03 116.3 . . ?
Al02 O03 H03 116.3 . . ?
C008 O04 Al01 134.4(4) . . ?
C008 O05 Al02 134.7(4) . 3_655 ?
C00A O06 Al01 136.3(4) . . ?
C00A O07 Al02 132.4(4) . 3_655 ?
O04 C008 O05 123.1(5) . . ?
O04 C008 C1 118.9(5) . . ?
O05 C008 C1 118.0(5) . . ?
O06 C00A O07 124.2(6) . . ?
O06 C00A C00E 118.3(5) . . ?
O07 C00A C00E 117.5(6) . . ?
C00J C00B H00B 121.0 . . ?
C00J C00B C1 118.1(8) . . ?
C1 C00B H00B 121.0 . . ?
C00B C00J H00J 119.0 . . ?
N00C C00J C00B 122.1(10) . . ?
N00C C00J H00J 119.0 . . ?
C00J N00C C00F 118.4(7) . . ?
N00C C00F H00F 118.2 . . ?
N00C C00F C2 123.6(9) . . ?
C2 C00F H00F 118.2 . . ?
H00A N00H H00C 120.0 . . ?
C00I N00H H00A 120.0 . . ?
C00I N00H H00C 120.0 . . ?
C00M N00O C00R 120.0 . . ?
N00O C00M H00M 120.0 . . ?
C00I C00M N00O 120.0 . . ?
C00I C00M H00M 120.0 . . ?
N00H C00I C00M 115.1(6) . . ?
N00H C00I C00E 124.8(6) . . ?
C00M C00I C00E 120.0 . . ?
C00I C00E C00A 121.8(5) . . ?
C00K C00E C00A 117.3(5) . . ?
C00K C00E C00I 120.0 . . ?
C00E C00K H00K 120.0 . . ?
C00R C00K C00E 120.0 . . ?
C00R C00K H00K 120.0 . . ?
N00O C00R H00R 120.0 . . ?
C00K C00R N00O 120.0 . . ?
C00K C00R H00R 120.0 . . ?
C00P C00N C00P 118(3) 16 . ?
C00P C00N C5 120.8(16) 16 . ?
C00P C00N C5 120.8(16) . . ?
C00N C00P H00P 119.7 . . ?
C00S C00P C00N 121(2) . . ?
C00S C00P H00P 119.7 . . ?
C00P C00S H00S 124.1 . . ?
C47 C00S C00P 112(3) . . ?
C47 C00S H00S 124.1 . . ?
C00S C47 C00S 135(4) . 16 ?
C00S C47 H47 112.7 . . ?
C00S C47 H47 112.7 16 . ?
O3 C5 C00N 105(3) . . ?
O3 C5 C00N 105(3) 16 . ?
O3 C5 O3 149(6) . 16 ?
C00B C1 C008 119.0(6) . . ?
C2 C1 C008 121.5(7) . . ?
C2 C1 C00B 119.5(7) . . ?
C00F C2 N1 123.2(11) . . ?
C1 C2 C00F 118.2(9) . . ?
C1 C2 N1 118.5(11) . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?

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
Al01 O04 C008 O05 -4.8(10) . . . . ?
Al01 O04 C008 C1 174.5(4) . . . . ?
Al01 O06 C00A O07 3.9(11) . . . . ?
Al01 O06 C00A C00E -177.1(5) . . . . ?
Al02 O05 C008 O04 10.7(10) 3_655 . . . ?
Al02 O05 C008 C1 -168.6(4) 3_655 . . . ?
Al02 O07 C00A O06 0.3(11) 3_655 . . . ?
Al02 O07 C00A C00E -178.7(5) 3_655 . . . ?
O03 Al01 O03 Al02 -134.4(4) 6_566 . . . ?
O03 Al01 O06 C00A 14.1(7) 6_566 . . . ?
O03 Al01 O06 C00A 108.1(7) . . . . ?
O03 Al02 O03 Al01 134.6(4) 8_666 . . . ?
O04 Al01 O03 Al02 48.7(3) 6_566 . . . ?
O04 Al01 O06 C00A -160.9(7) 6_566 . . . ?
O04 Al01 O06 C00A -77.1(7) . . . . ?
O04 C008 C1 C00B 7.0(11) . . . . ?
O04 C008 C1 C2 -174.3(7) . . . . ?
O05 Al02 O03 Al01 -45.7(3) 6_566 . . . ?
O05 C008 C1 C00B -173.6(8) . . . . ?
O05 C008 C1 C2 5.1(10) . . . . ?
O06 Al01 O03 Al02 133.4(3) . . . . ?
O06 Al01 O03 Al02 -40.9(3) 6_566 . . . ?
O06 C00A C00E C00I -17.5(9) . . . . ?
O06 C00A C00E C00K 173.3(6) . . . . ?
O07 Al02 O03 Al01 -131.7(3) 4_565 . . . ?
O07 Al02 O03 Al01 43.6(3) 6_566 . . . ?
O07 C00A C00E C00I 161.6(6) . . . . ?
O07 C00A C00E C00K -7.7(9) . . . . ?
C008 C1 C2 C00F -178.4(10) . . . . ?
C008 C1 C2 N1 -1.1(15) . . . . ?
C00A C00E C00K C00R 169.4(6) . . . . ?
C00B C00J N00C C00F -5(2) . . . . ?
C00B C1 C2 C00F 0.2(16) . . . . ?
C00B C1 C2 N1 177.5(12) . . . . ?
C00J C00B C1 C008 176.5(10) . . . . ?
C00J C00B C1 C2 -2.2(17) . . . . ?
C00J N00C C00F C2 3(2) . . . . ?
N00C C00F C2 C1 -1(2) . . . . ?
N00C C00F C2 N1 -177.8(14) . . . . ?
N00H C00I C00E C00A 7.3(12) . . . . ?
N00H C00I C00E C00K 176.3(12) . . . . ?
N00O C00M C00I N00H -176.6(11) . . . . ?
N00O C00M C00I C00E 0.0 . . . . ?
C00M N00O C00R C00K 0.0 . . . . ?
C00M C00I C00E C00A -169.0(7) . . . . ?
C00M C00I C00E C00K 0.0 . . . . ?
C00I C00E C00K C00R 0.0 . . . . ?
C00E C00K C00R N00O 0.0 . . . . ?
C00R N00O C00M C00I 0.0 . . . . ?
C00N C00P C00S C47 -12(3) . . . . ?
C00P C00N C00P C00S 6.7(17) 16 . . . ?
C00P C00N C5 O3 175(3) 16 . . . ?
C00P C00N C5 O3 -5(3) 16 . . 16 ?
C00P C00N C5 O3 -5(3) . . . . ?
C00P C00N C5 O3 175(3) . . . 16 ?
C00P C00S C47 C00S 6.2(15) . . . 16 ?
C5 C00N C00P C00S -173.2(17) . . . . ?
C1 C00B C00J N00C 5(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 -0.195 581.7 192.3 ?
2 0.000 0.500 0.000 16.3 11.0 ?
3 0.000 0.500 0.500 16.3 11.0 ?
4 0.500 0.500 -0.678 581.7 192.3 ?
5 0.500 0.000 0.000 16.3 11.0 ?
6 0.500 0.000 0.500 16.3 11.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_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 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.563
# start Validation Reply Form
_vrf_PLAT340_4Bz@AlOC-59         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0172 Ang   
RESPONSE: Some disorder in molecule
;
_vrf_PLAT420_4Bz@AlOC-59         
;
PROBLEM:  D-H Bond Without Acceptor  O03      --H03      .     Please Check     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
####################################################################### 
# 
# 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_Bz@AlOC-58
_database_code_depnum_ccdc_archive 'CCDC 2214968'
loop_
_audit_author_name
_audit_author_address
'Dan Luo'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H96 Al8 N24 O36'
_chemical_formula_sum            'C88 H88 Al8 N24 O36'
_chemical_formula_weight         2273.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      cubic
_space_group_IT_number           211
_space_group_name_H-M_alt        'I 4 3 2'
_space_group_name_Hall           'I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'

_cell_length_a                   36.6170(3)
_cell_length_b                   36.6170(3)
_cell_length_c                   36.6170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49096.2(12)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    32054
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.7350
_cell_measurement_theta_min      2.3430
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             14112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            155022
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.007
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -32.00   0.50    1.98    -- -104.50  77.00 -60.00  138
  2  ω    -68.00 -32.00   0.50    1.98    -- -104.50  61.00 120.00   72
  3  ω   -119.00 -74.00   0.50    0.50    --  -47.08-125.00 120.00   90
  4  ω   -101.00 -32.00   0.50    1.98    -- -104.50  77.00 -90.00  138
  5  ω    -82.00   7.00   0.50    0.50    --  -47.08 103.00 -84.00  178
  6  ω     25.00 120.00   0.50    0.50    --   47.08  77.00 -60.00  190
  7  ω     32.00 120.00   0.50    0.50    --   47.08  57.00-150.00  176
  8  ω     35.00  98.00   0.50    0.50    --   47.08  38.00  60.00  126
  9  ω     93.00 178.00   0.50    1.98    --  105.36  30.00  90.00  170
 10  ω    -27.00  30.00   0.50    0.50    --   47.08 -19.00 -90.00  114
 11  ω     33.00 123.00   0.50    1.98    --  105.36-141.00-166.00  180
 12  ω     33.00 108.00   0.50    1.98    --  105.36 -77.00  30.00  150
 13  ω     33.00  75.00   0.50    1.98    --  105.36 -61.00 120.00   84
 14  ω     33.00  90.00   0.50    1.98    --  105.36 -70.00 161.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0052693475
_diffrn_orient_matrix_UB_12      0.0416621475
_diffrn_orient_matrix_UB_13      -0.0027102525
_diffrn_orient_matrix_UB_21      0.0324984974
_diffrn_orient_matrix_UB_22      0.0058012026
_diffrn_orient_matrix_UB_23      0.0260676026
_diffrn_orient_matrix_UB_31      0.0261606504
_diffrn_orient_matrix_UB_32      0.0011725496
_diffrn_orient_matrix_UB_33      -0.0329646504
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                7725
_reflns_number_total             8511
_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 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 3089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.013
_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)+(0.1068P)²+4.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C00Z
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Z) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C00Z(0.5) H00Z(0.5) C2(0.5) H2(0.5) C6(0.5) H6(0.5) C46(0.5)
 H46(0.5)
4.a Riding coordinates:
 O06(H06), C012(H01C,H01D), C11(H11A,H11B)
4.b Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C015(H01E,H01F)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V),
 C00Z(H00Z), C5(H5), C2(H2), C6(H6), C46(H46)
4.d X=CH2 refined with riding coordinates:
 N00F(H00A,H00B), N00L(H00C,H00D), N00U(H00E,H00F)
;
_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
Al01 Al 0.56637(2) 0.41194(2) 0.83461(2) 0.02623(19) Uani 1 1 d . . . . .
Al02 Al 0.60995(2) 0.49103(2) 0.83683(3) 0.02695(19) Uani 1 1 d . . . . .
O03 O 0.57310(5) 0.35909(5) 0.83334(6) 0.0312(4) Uani 1 1 d . . . . .
O04 O 0.52622(5) 0.40786(6) 0.80360(6) 0.0297(4) Uani 1 1 d . . . . .
O05 O 0.63156(7) 0.46249(6) 0.87465(7) 0.0398(5) Uani 1 1 d . . . . .
O06 O 0.56815(5) 0.46253(5) 0.83682(6) 0.0276(4) Uani 1 1 d . . . . .
H06 H 0.547096 0.474077 0.837955 0.033 Uiso 1 1 d R U . . .
O07 O 0.59321(6) 0.52757(5) 0.86868(6) 0.0328(5) Uani 1 1 d . . . . .
O08 O 0.60384(6) 0.40812(6) 0.86992(7) 0.0375(5) Uani 1 1 d . . . . .
O09 O 0.59988(6) 0.41076(6) 0.79540(6) 0.0347(5) Uani 1 1 d . . . . .
O0A O 0.63161(6) 0.46247(6) 0.79933(7) 0.0388(5) Uani 1 1 d . . . . .
O00B O 0.51393(5) 0.34281(6) 0.83694(7) 0.0364(5) Uani 1 1 d . . . . .
N00C N 0.58288(10) 0.22450(8) 0.84156(12) 0.0593(10) Uani 1 1 d . . . . .
C00D C 0.54810(7) 0.33546(8) 0.83570(9) 0.0299(6) Uani 1 1 d . . . . .
C00E C 0.55901(9) 0.29694(8) 0.83688(10) 0.0363(7) Uani 1 1 d . . . . .
N00F N 0.49999(10) 0.27447(9) 0.85973(13) 0.0695(12) Uani 1 1 d . . . . .
H00A H 0.486673 0.255973 0.867354 0.083 Uiso 1 1 calc R U . . .
H00B H 0.490468 0.296516 0.858723 0.083 Uiso 1 1 calc R U . . .
C00G C 0.65721(11) 0.37556(9) 0.91527(12) 0.0486(9) Uani 1 1 d . . . . .
N00H N 0.70781(11) 0.38579(10) 0.95716(12) 0.0610(10) Uani 1 1 d . . . . .
C00I C 0.65387(9) 0.41332(9) 0.90944(10) 0.0387(7) Uani 1 1 d . . . . .
C00J C 0.62774(8) 0.42928(8) 0.88281(9) 0.0328(6) Uani 1 1 d . . . . .
C00K C 0.62485(8) 0.43224(8) 0.78479(10) 0.0352(7) Uani 1 1 d . . . . .
N00L N 0.63650(10) 0.34989(8) 0.89961(11) 0.0583(10) Uani 1 1 d . . . . .
H00C H 0.619103 0.356190 0.884274 0.070 Uiso 1 1 calc R U . . .
H00D H 0.640256 0.326694 0.904650 0.070 Uiso 1 1 calc R U . . .
C00M C 0.59398(9) 0.28708(9) 0.82826(12) 0.0428(8) Uani 1 1 d . . . . .
H00M H 0.610734 0.305297 0.820473 0.051 Uiso 1 1 calc R U . . .
C00N C 0.53473(10) 0.26908(9) 0.84966(13) 0.0474(9) Uani 1 1 d . . . . .
C00P C 0.68494(11) 0.36434(10) 0.93983(12) 0.0509(10) Uani 1 1 d . . . . .
H00P H 0.687167 0.338860 0.944168 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.60557(11) 0.25101(10) 0.83062(14) 0.0561(11) Uani 1 1 d . . . . .
H00Q H 0.630032 0.245064 0.824354 0.067 Uiso 1 1 calc R U . . .
C00R C 0.54905(11) 0.23335(10) 0.85165(15) 0.0572(11) Uani 1 1 d . . . . .
H00R H 0.533677 0.214510 0.860708 0.069 Uiso 1 1 calc R U . . .
C00T C 0.70430(14) 0.42244(12) 0.95125(15) 0.0670(14) Uani 1 1 d . . . . .
H00T H 0.720011 0.438838 0.963801 0.080 Uiso 1 1 calc R U . . .
N00U N 0.62248(14) 0.35786(12) 0.74963(15) 0.0846(16) Uani 1 1 d . . . . .
H00E H 0.621721 0.337173 0.737429 0.102 Uiso 1 1 calc R U . . .
H00F H 0.608933 0.360730 0.769276 0.102 Uiso 1 1 calc R U . . .
C00V C 0.67859(11) 0.43622(11) 0.92759(12) 0.0518(10) Uani 1 1 d . . . . .
H00V H 0.677567 0.461809 0.923452 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.6766(4) 0.4419(4) 0.7432(4) 0.074(4) Uani 0.5 1 d . U P A -1
H00Z H 0.679629 0.465415 0.753797 0.089 Uiso 0.5 1 calc R U P A -1
C010 C 0.5896(3) 0.52903(17) 0.90457(17) 0.110(3) Uani 1 1 d . . . . .
H01A H 0.578999 0.505806 0.913478 0.132 Uiso 1 1 calc R U . . .
H01B H 0.572592 0.549013 0.911073 0.132 Uiso 1 1 calc R U . . .
C012 C 0.5275(3) 0.3943(5) 0.7346(3) 0.174(6) Uani 1 1 d . . . . .
H01C H 0.552963 0.386132 0.735423 0.260 Uiso 1 1 d R U . . .
H01D H 0.511273 0.373072 0.736323 0.260 Uiso 1 1 d R U . . .
C015 C 0.5214(2) 0.4197(2) 0.76674(18) 0.097(2) Uani 1 1 d . . . . .
H01E H 0.537663 0.440993 0.763127 0.117 Uiso 1 1 calc R U . . .
H01F H 0.496022 0.428949 0.764739 0.117 Uiso 1 1 calc R U . . .
C11 C 0.6378(6) 0.5375(5) 0.9291(4) 0.215(7) Uani 1 1 d . U . . .
H11A H 0.654858 0.517776 0.923157 0.323 Uiso 1 1 d R U . . .
H11B H 0.647878 0.560836 0.920427 0.323 Uiso 1 1 d R U . . .
C3 C 0.64679(14) 0.42103(13) 0.75379(14) 0.0645(13) Uani 1 1 d . . . . .
C4 C 0.64429(15) 0.38505(15) 0.73828(17) 0.0791(17) Uani 1 1 d . . . . .
C5 C 0.6655(3) 0.3793(2) 0.7067(2) 0.136(4) Uani 1 1 d . . . . .
H5 H 0.659356 0.359140 0.691619 0.164 Uiso 1 1 calc R U . . .
C2 C 0.6841(8) 0.4411(9) 0.7035(7) 0.146(13) Uani 0.5 1 d . . P A 1
H2 H 0.691388 0.459111 0.686306 0.176 Uiso 0.5 1 calc R U P A 1
C6 C 0.7021(6) 0.4302(5) 0.7179(6) 0.106(8) Uani 0.5 1 d . . P A -1
H6 H 0.724844 0.442468 0.715452 0.127 Uiso 0.5 1 calc R U P A -1
N1 N 0.6938(2) 0.40023(19) 0.6962(2) 0.165(4) Uani 1 1 d . . . . .
C46 C 0.6664(4) 0.4508(5) 0.7321(4) 0.092(4) Uani 0.5 1 d . U P A 1
H46 H 0.665564 0.475654 0.739528 0.110 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al02 2.8741(11) 15_565 ?
Al01 O03 1.951(2) . ?
Al01 O04 1.864(2) . ?
Al01 O06 1.855(2) . ?
Al01 O07 1.900(2) 15_565 ?
Al01 O08 1.890(2) . ?
Al01 O09 1.889(2) . ?
Al02 O04 1.888(2) 16_655 ?
Al02 O05 1.907(2) . ?
Al02 O06 1.853(2) . ?
Al02 O07 1.878(2) . ?
Al02 O0A 1.899(2) . ?
Al02 O00B 1.922(2) 16_655 ?
O03 C00D 1.262(3) . ?
O04 C015 1.429(6) . ?
O05 C00J 1.260(4) . ?
O06 H06 0.8802 . ?
O07 C010 1.322(7) . ?
O08 C00J 1.261(4) . ?
O09 C00K 1.267(4) . ?
O0A C00K 1.253(4) . ?
O00B C00D 1.281(3) . ?
N00C C00Q 1.339(6) . ?
N00C C00R 1.333(6) . ?
C00D C00E 1.467(4) . ?
C00E C00M 1.367(5) . ?
C00E C00N 1.432(5) . ?
N00F H00A 0.8800 . ?
N00F H00B 0.8800 . ?
N00F C00N 1.339(5) . ?
C00G C00I 1.405(5) . ?
C00G N00L 1.337(5) . ?
C00G C00P 1.417(5) . ?
N00H C00P 1.312(5) . ?
N00H C00T 1.365(6) . ?
C00I C00J 1.486(4) . ?
C00I C00V 1.401(5) . ?
C00K C3 1.450(5) . ?
N00L H00C 0.8800 . ?
N00L H00D 0.8800 . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.390(5) . ?
C00N C00R 1.411(5) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.375(6) . ?
N00U H00E 0.8800 . ?
N00U H00F 0.8800 . ?
N00U C4 1.342(7) . ?
C00V H00V 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C3 1.389(17) . ?
C00Z C2 1.48(3) . ?
C00Z C6 1.38(3) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C11 2.01(2) . ?
C012 H01C 0.9805 . ?
C012 H01D 0.9796 . ?
C012 C015 1.517(13) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C11 H11A 0.9791 . ?
C11 H11B 0.9808 . ?
C3 C4 1.438(6) . ?
C3 C46 1.529(17) . ?
C4 C5 1.409(7) . ?
C5 H5 0.9500 . ?
C5 N1 1.344(9) . ?
C2 H2 0.9500 . ?
C2 C6 0.93(4) . ?
C2 N1 1.56(3) . ?
C2 C46 1.28(3) . ?
C6 H6 0.9500 . ?
C6 N1 1.39(2) . ?
C6 C46 1.59(2) . ?
C46 H46 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
O03 Al01 Al02 81.10(6) . 15_565 ?
O04 Al01 Al02 40.32(7) . 15_565 ?
O04 Al01 O03 90.33(9) . . ?
O04 Al01 O07 78.59(10) . 15_565 ?
O04 Al01 O08 169.53(11) . . ?
O04 Al01 O09 92.72(10) . . ?
O06 Al01 Al02 108.11(7) . 15_565 ?
O06 Al01 O03 170.67(9) . . ?
O06 Al01 O04 97.70(10) . . ?
O06 Al01 O07 95.54(10) . 15_565 ?
O06 Al01 O08 91.07(10) . . ?
O06 Al01 O09 91.90(10) . . ?
O07 Al01 Al02 40.19(7) 15_565 15_565 ?
O07 Al01 O03 90.67(10) 15_565 . ?
O08 Al01 Al02 131.05(9) . 15_565 ?
O08 Al01 O03 81.45(10) . . ?
O08 Al01 O07 94.95(11) . 15_565 ?
O09 Al01 Al02 129.68(8) . 15_565 ?
O09 Al01 O03 82.95(10) . . ?
O09 Al01 O07 169.22(10) . 15_565 ?
O09 Al01 O08 92.68(11) . . ?
O04 Al02 Al01 39.69(7) 16_655 16_655 ?
O04 Al02 O05 170.13(10) 16_655 . ?
O04 Al02 O0A 93.10(11) 16_655 . ?
O04 Al02 O00B 90.84(10) 16_655 16_655 ?
O05 Al02 Al01 131.48(9) . 16_655 ?
O05 Al02 O00B 82.19(10) . 16_655 ?
O06 Al02 Al01 108.08(7) . 16_655 ?
O06 Al02 O04 95.67(9) . 16_655 ?
O06 Al02 O05 91.97(10) . . ?
O06 Al02 O07 97.57(10) . . ?
O06 Al02 O0A 91.98(10) . . ?
O06 Al02 O00B 171.57(9) . 16_655 ?
O07 Al02 Al01 40.77(7) . 16_655 ?
O07 Al02 O04 78.53(9) . 16_655 ?
O07 Al02 O05 94.29(11) . . ?
O07 Al02 O0A 167.84(11) . . ?
O07 Al02 O00B 88.95(10) . 16_655 ?
O0A Al02 Al01 128.64(9) . 16_655 ?
O0A Al02 O05 92.87(12) . . ?
O0A Al02 O00B 82.30(10) . 16_655 ?
O00B Al02 Al01 80.35(7) 16_655 16_655 ?
C00D O03 Al01 125.92(18) . . ?
Al01 O04 Al02 99.99(11) . 15_565 ?
C015 O04 Al01 130.5(3) . . ?
C015 O04 Al02 128.9(3) . 15_565 ?
C00J O05 Al02 130.9(2) . . ?
Al01 O06 H06 116.8 . . ?
Al02 O06 Al01 126.26(11) . . ?
Al02 O06 H06 116.9 . . ?
Al02 O07 Al01 99.05(11) . 16_655 ?
C010 O07 Al01 127.8(3) . 16_655 ?
C010 O07 Al02 132.8(3) . . ?
C00J O08 Al01 135.6(2) . . ?
C00K O09 Al01 133.4(2) . . ?
C00K O0A Al02 135.3(2) . . ?
C00D O00B Al02 127.97(19) . 15_565 ?
C00R N00C C00Q 118.9(3) . . ?
O03 C00D O00B 124.5(3) . . ?
O03 C00D C00E 117.6(2) . . ?
O00B C00D C00E 117.9(3) . . ?
C00M C00E C00D 120.1(3) . . ?
C00M C00E C00N 118.0(3) . . ?
C00N C00E C00D 121.7(3) . . ?
H00A N00F H00B 120.0 . . ?
C00N N00F H00A 120.0 . . ?
C00N N00F H00B 120.0 . . ?
C00I C00G C00P 116.4(3) . . ?
N00L C00G C00I 125.3(3) . . ?
N00L C00G C00P 118.3(3) . . ?
C00P N00H C00T 116.9(3) . . ?
C00G C00I C00J 122.9(3) . . ?
C00V C00I C00G 117.4(3) . . ?
C00V C00I C00J 119.5(3) . . ?
O05 C00J C00I 117.6(3) . . ?
O08 C00J O05 125.6(3) . . ?
O08 C00J C00I 116.8(3) . . ?
O09 C00K C3 117.6(3) . . ?
O0A C00K O09 124.1(3) . . ?
O0A C00K C3 118.3(3) . . ?
C00G N00L H00C 120.0 . . ?
C00G N00L H00D 120.0 . . ?
H00C N00L H00D 120.0 . . ?
C00E C00M H00M 119.3 . . ?
C00E C00M C00Q 121.5(3) . . ?
C00Q C00M H00M 119.3 . . ?
N00F C00N C00E 125.1(3) . . ?
N00F C00N C00R 118.4(3) . . ?
C00R C00N C00E 116.5(3) . . ?
C00G C00P H00P 116.9 . . ?
N00H C00P C00G 126.2(3) . . ?
N00H C00P H00P 116.9 . . ?
N00C C00Q C00M 121.2(4) . . ?
N00C C00Q H00Q 119.4 . . ?
C00M C00Q H00Q 119.4 . . ?
N00C C00R C00N 123.8(4) . . ?
N00C C00R H00R 118.1 . . ?
C00N C00R H00R 118.1 . . ?
N00H C00T H00T 119.2 . . ?
N00H C00T C00V 121.6(4) . . ?
C00V C00T H00T 119.2 . . ?
H00E N00U H00F 120.0 . . ?
C4 N00U H00E 120.0 . . ?
C4 N00U H00F 120.0 . . ?
C00I C00V H00V 119.3 . . ?
C00T C00V C00I 121.4(4) . . ?
C00T C00V H00V 119.3 . . ?
C3 C00Z H00Z 118.4 . . ?
C3 C00Z C2 114.1(15) . . ?
C3 C00Z C6 123.2(15) . . ?
C2 C00Z H00Z 113.6 . . ?
C6 C00Z H00Z 118.4 . . ?
C6 C00Z C2 37.9(15) . . ?
O07 C010 H01A 109.4 . . ?
O07 C010 H01B 109.4 . . ?
O07 C010 C11 111.3(8) . . ?
H01A C010 H01B 108.0 . . ?
C11 C010 H01A 109.4 . . ?
C11 C010 H01B 109.4 . . ?
H01C C012 H01D 109.4 . . ?
C015 C012 H01C 107.7 . . ?
C015 C012 H01D 110.4 . . ?
O04 C015 C012 121.8(8) . . ?
O04 C015 H01E 106.9 . . ?
O04 C015 H01F 106.9 . . ?
C012 C015 H01E 106.9 . . ?
C012 C015 H01F 106.9 . . ?
H01E C015 H01F 106.7 . . ?
C010 C11 H11A 110.3 . . ?
C010 C11 H11B 108.7 . . ?
H11A C11 H11B 109.5 . . ?
C00K C3 C46 117.7(6) . . ?
C00Z C3 C00K 119.9(8) . . ?
C00Z C3 C4 116.4(8) . . ?
C00Z C3 C46 24.8(8) . . ?
C4 C3 C00K 122.2(4) . . ?
C4 C3 C46 118.6(6) . . ?
N00U C4 C3 126.5(4) . . ?
N00U C4 C5 118.2(5) . . ?
C5 C4 C3 115.2(5) . . ?
C4 C5 H5 117.5 . . ?
N1 C5 C4 125.1(6) . . ?
N1 C5 H5 117.5 . . ?
C00Z C2 H2 133.4 . . ?
C00Z C2 N1 103(2) . . ?
C6 C2 C00Z 65(2) . . ?
C6 C2 H2 118.1 . . ?
C6 C2 N1 62(3) . . ?
C6 C2 C46 91(3) . . ?
N1 C2 H2 119.3 . . ?
C46 C2 C00Z 25.5(11) . . ?
C46 C2 H2 119.3 . . ?
C46 C2 N1 121(2) . . ?
C00Z C6 H6 120.6 . . ?
C00Z C6 C46 23.5(9) . . ?
C2 C6 C00Z 77(2) . . ?
C2 C6 H6 111.4 . . ?
C2 C6 N1 82(3) . . ?
C2 C6 C46 53(2) . . ?
N1 C6 C00Z 118.7(18) . . ?
N1 C6 H6 120.6 . . ?
N1 C6 C46 112.4(17) . . ?
C46 C6 H6 121.7 . . ?
C5 N1 C2 108.7(10) . . ?
C5 N1 C6 117.1(10) . . ?
C6 N1 C2 36.4(14) . . ?
C3 C46 C6 102.5(14) . . ?
C3 C46 H46 121.2 . . ?
C2 C46 C3 117.6(18) . . ?
C2 C46 C6 35.9(17) . . ?
C2 C46 H46 121.2 . . ?
C6 C46 H46 125.0 . . ?

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
Al01 Al02 O06 Al01 175.21(12) 16_655 . . . ?
Al01 Al02 O07 C010 -172.8(7) 16_655 . . . ?
Al01 Al02 O0A C00K -127.8(3) 16_655 . . . ?
Al01 O03 C00D O00B 4.7(5) . . . . ?
Al01 O03 C00D C00E -175.6(2) . . . . ?
Al01 O04 C015 C012 95.6(8) . . . . ?
Al01 O07 C010 C11 -93.3(7) 16_655 . . . ?
Al01 O08 C00J O05 2.8(6) . . . . ?
Al01 O08 C00J C00I -176.2(2) . . . . ?
Al01 O09 C00K O0A -3.4(6) . . . . ?
Al01 O09 C00K C3 176.8(3) . . . . ?
Al02 Al01 O04 C015 171.7(5) 15_565 . . . ?
Al02 Al01 O06 Al02 179.29(12) 15_565 . . . ?
Al02 Al01 O08 C00J -132.7(3) 15_565 . . . ?
Al02 Al01 O09 C00K 141.2(3) 15_565 . . . ?
Al02 O04 C015 C012 -94.9(8) 15_565 . . . ?
Al02 O05 C00J O08 -10.7(5) . . . . ?
Al02 O05 C00J C00I 168.3(2) . . . . ?
Al02 O07 C010 C11 77.7(8) . . . . ?
Al02 O0A C00K O09 -5.2(6) . . . . ?
Al02 O0A C00K C3 174.5(3) . . . . ?
Al02 O00B C00D O03 -1.6(5) 15_565 . . . ?
Al02 O00B C00D C00E 178.8(2) 15_565 . . . ?
O03 Al01 O04 Al02 75.77(11) . . . 15_565 ?
O03 Al01 O04 C015 -112.5(5) . . . . ?
O03 Al01 O08 C00J 157.1(3) . . . . ?
O03 Al01 O09 C00K -146.6(3) . . . . ?
O03 C00D C00E C00M -13.0(5) . . . . ?
O03 C00D C00E C00N 162.1(3) . . . . ?
O04 Al01 O06 Al02 -140.64(14) . . . . ?
O04 Al01 O08 C00J -164.4(5) . . . . ?
O04 Al01 O09 C00K 123.4(3) . . . . ?
O04 Al02 O06 Al01 136.57(15) 16_655 . . . ?
O04 Al02 O07 Al01 -14.70(9) 16_655 . . 16_655 ?
O04 Al02 O07 C010 172.5(7) 16_655 . . . ?
O04 Al02 O0A C00K -108.5(4) 16_655 . . . ?
O05 Al02 O06 Al01 -49.69(17) . . . . ?
O05 Al02 O07 Al01 158.46(10) . . . 16_655 ?
O05 Al02 O07 C010 -14.4(7) . . . . ?
O05 Al02 O0A C00K 79.4(4) . . . . ?
O06 Al01 O04 Al02 -108.99(10) . . . 15_565 ?
O06 Al01 O04 C015 62.7(5) . . . . ?
O06 Al01 O08 C00J -17.4(3) . . . . ?
O06 Al01 O09 C00K 25.6(3) . . . . ?
O06 Al02 O07 Al01 -108.98(11) . . . 16_655 ?
O06 Al02 O07 C010 78.2(7) . . . . ?
O06 Al02 O0A C00K -12.7(4) . . . . ?
O07 Al01 O04 Al02 -14.85(10) 15_565 . . 15_565 ?
O07 Al01 O04 C015 156.9(5) 15_565 . . . ?
O07 Al01 O06 Al02 140.17(15) 15_565 . . . ?
O07 Al01 O08 C00J -113.0(3) 15_565 . . . ?
O07 Al01 O09 C00K 159.4(5) 15_565 . . . ?
O07 Al02 O06 Al01 -144.29(15) . . . . ?
O07 Al02 O0A C00K -154.6(5) . . . . ?
O08 Al01 O04 Al02 37.7(6) . . . 15_565 ?
O08 Al01 O04 C015 -150.6(7) . . . . ?
O08 Al01 O06 Al02 45.09(16) . . . . ?
O08 Al01 O09 C00K -65.5(3) . . . . ?
O09 Al01 O04 Al02 158.72(10) . . . 15_565 ?
O09 Al01 O04 C015 -29.5(5) . . . . ?
O09 Al01 O06 Al02 -47.63(16) . . . . ?
O09 Al01 O08 C00J 74.6(3) . . . . ?
O09 C00K C3 C00Z -174.1(8) . . . . ?
O09 C00K C3 C4 -8.3(8) . . . . ?
O09 C00K C3 C46 157.7(9) . . . . ?
O0A Al02 O06 Al01 43.25(17) . . . . ?
O0A Al02 O07 Al01 32.5(6) . . . 16_655 ?
O0A Al02 O07 C010 -140.3(8) . . . . ?
O0A C00K C3 C00Z 6.1(10) . . . . ?
O0A C00K C3 C4 171.9(5) . . . . ?
O0A C00K C3 C46 -22.1(11) . . . . ?
O00B Al02 O07 Al01 76.37(11) 16_655 . . 16_655 ?
O00B Al02 O07 C010 -96.4(7) 16_655 . . . ?
O00B Al02 O0A C00K 161.1(4) 16_655 . . . ?
O00B C00D C00E C00M 166.7(3) . . . . ?
O00B C00D C00E C00N -18.3(5) . . . . ?
C00D C00E C00M C00Q 177.2(4) . . . . ?
C00D C00E C00N N00F 3.7(7) . . . . ?
C00D C00E C00N C00R -176.2(4) . . . . ?
C00E C00M C00Q N00C -0.2(7) . . . . ?
C00E C00N C00R N00C -1.8(7) . . . . ?
N00F C00N C00R N00C 178.3(5) . . . . ?
C00G C00I C00J O05 -166.9(4) . . . . ?
C00G C00I C00J O08 12.1(5) . . . . ?
C00G C00I C00V C00T -2.3(7) . . . . ?
N00H C00T C00V C00I 2.4(9) . . . . ?
C00I C00G C00P N00H -0.8(7) . . . . ?
C00J C00I C00V C00T -177.1(5) . . . . ?
C00K C3 C4 N00U -0.2(11) . . . . ?
C00K C3 C4 C5 175.7(7) . . . . ?
C00K C3 C46 C2 -176(2) . . . . ?
C00K C3 C46 C6 149.1(11) . . . . ?
N00L C00G C00I C00J -3.9(7) . . . . ?
N00L C00G C00I C00V -178.5(5) . . . . ?
N00L C00G C00P N00H 179.2(5) . . . . ?
C00M C00E C00N N00F 178.9(4) . . . . ?
C00M C00E C00N C00R -1.1(6) . . . . ?
C00N C00E C00M C00Q 2.0(6) . . . . ?
C00P C00G C00I C00J 176.1(4) . . . . ?
C00P C00G C00I C00V 1.5(6) . . . . ?
C00P N00H C00T C00V -1.5(8) . . . . ?
C00Q N00C C00R C00N 3.6(8) . . . . ?
C00R N00C C00Q C00M -2.6(7) . . . . ?
C00T N00H C00P C00G 0.8(8) . . . . ?
N00U C4 C5 N1 -165.4(11) . . . . ?
C00V C00I C00J O05 7.6(5) . . . . ?
C00V C00I C00J O08 -173.4(4) . . . . ?
C00Z C3 C4 N00U 166.0(9) . . . . ?
C00Z C3 C4 C5 -18.1(12) . . . . ?
C00Z C3 C46 C2 82(3) . . . . ?
C00Z C3 C46 C6 47(2) . . . . ?
C00Z C2 C6 N1 122.2(12) . . . . ?
C00Z C2 C6 C46 -3.6(18) . . . . ?
C00Z C2 N1 C5 58(2) . . . . ?
C00Z C2 N1 C6 -52(2) . . . . ?
C00Z C2 C46 C3 -65(3) . . . . ?
C00Z C2 C46 C6 8(4) . . . . ?
C00Z C6 N1 C5 -15(3) . . . . ?
C00Z C6 N1 C2 70(2) . . . . ?
C00Z C6 C46 C3 -51(2) . . . . ?
C00Z C6 C46 C2 -171(4) . . . . ?
C3 C00Z C2 C6 -114(3) . . . . ?
C3 C00Z C2 N1 -64(2) . . . . ?
C3 C00Z C2 C46 75(3) . . . . ?
C3 C00Z C6 C2 87(3) . . . . ?
C3 C00Z C6 N1 15(3) . . . . ?
C3 C00Z C6 C46 95(3) . . . . ?
C3 C4 C5 N1 18.4(16) . . . . ?
C4 C3 C46 C2 -10(3) . . . . ?
C4 C3 C46 C6 -44.4(16) . . . . ?
C4 C5 N1 C2 -40.2(19) . . . . ?
C4 C5 N1 C6 -2(2) . . . . ?
C2 C00Z C3 C00K -148.4(17) . . . . ?
C2 C00Z C3 C4 45(2) . . . . ?
C2 C00Z C3 C46 -56(3) . . . . ?
C2 C00Z C6 N1 -73(3) . . . . ?
C2 C00Z C6 C46 7(4) . . . . ?
C2 C6 N1 C5 -85(3) . . . . ?
C2 C6 C46 C3 120(3) . . . . ?
C6 C00Z C3 C00K 169.3(15) . . . . ?
C6 C00Z C3 C4 3(2) . . . . ?
C6 C00Z C3 C46 -99(3) . . . . ?
C6 C00Z C2 N1 50(2) . . . . ?
C6 C00Z C2 C46 -172(4) . . . . ?
C6 C2 N1 C5 111(2) . . . . ?
C6 C2 C46 C3 -72(3) . . . . ?
N1 C2 C6 C00Z -122.2(12) . . . . ?
N1 C2 C6 C46 -125.8(14) . . . . ?
N1 C2 C46 C3 -15(4) . . . . ?
N1 C2 C46 C6 57(3) . . . . ?
N1 C6 C46 C3 60(2) . . . . ?
N1 C6 C46 C2 -60(3) . . . . ?
C46 C3 C4 N00U -166.1(11) . . . . ?
C46 C3 C4 C5 9.8(13) . . . . ?
C46 C2 C6 C00Z 3.6(18) . . . . ?
C46 C2 C6 N1 125.8(14) . . . . ?
C46 C2 N1 C5 39(3) . . . . ?
C46 C2 N1 C6 -72(3) . . . . ?
C46 C6 N1 C5 -40(2) . . . . ?
C46 C6 N1 C2 44.8(19) . . . . ?

_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 0.000 3129.1 772.9 ?
2 -0.241 -0.997 -0.309 6388.4 1386.9 ?
3 -0.557 -0.088 -0.361 9628.2 2294.0 ?
4 0.500 0.500 0.500 3129.1 772.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_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 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.781
# start Validation Reply Form
_vrf_PLAT420_Bz@AlOC-58          
;
PROBLEM:  D-H Bond Without Acceptor  O06      --H06      .     Please Check     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
