# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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-96
_database_code_depnum_ccdc_archive 'CCDC 2208531'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of physical structure, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C33 H27 Al3 N18 O13), 1(Cl), 0.33(H6 O3)'
_chemical_formula_sum            'C39 H48 Al3 Cl N18 O15'
_chemical_formula_weight         1125.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   11.6805(6)
_cell_length_b                   11.6805(6)
_cell_length_c                   21.8391(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2580.4(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    5799
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      74.7650
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.661
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -17.00   1.00    1.00    --  -41.54 125.00-180.00   69
  2  ω   -116.00 -19.00   1.00    1.00    --  -41.54 -38.00  60.00   97
  3  ω   -103.00 -77.00   1.00    1.00    --  -41.54 -38.00 150.00   26
  4  ω     29.00  68.00   1.00    1.00    --   41.54-125.00  30.00   39
  5  ω     26.00 103.00   1.00    1.50    --  108.86 -94.00 -30.00   77
  6  ω     42.00  99.00   1.00    1.50    --  108.86-125.00 -90.00   57
  7  ω     93.00 172.00   1.00    1.50    --  108.86  45.00-180.00   79
  8  ω     39.00 117.00   1.00    1.50    --  108.86 -77.00  30.00   78
  9  ω    109.00 144.00   1.00    1.50    --  108.86  77.00  30.00   35
 10  ω    151.00 176.00   1.00    1.50    --  108.86  77.00  30.00   25
 11  ω     84.00 110.00   1.00    1.50    --  108.86-125.00 -60.00   26
 12  ω     37.00 109.00   1.00    1.50    --  108.86 -45.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1625
_reflns_number_total             1831
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+1.8817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N00C-C3 = C3-C2 = C2-C00F = C00F-N1 = N1-N00C
 1.39 with sigma of 0.01
 N006-C009 = C009-C1 = C1-C00D = C00D-N0 = N0-N006
 1.39 with sigma of 0.01
 Al01-O005 \\sim Al01-O2
 with sigma of 0.02
 N00C-C2 \\sim C3-C00F \\sim C2-N1 \\sim C00F-N00C \\sim N1-C3
 with sigma of 0.02
 N006-C1 \\sim C009-C00D \\sim C1-N0 \\sim C00D-N006 \\sim N0-C009
 with sigma of 0.02
3. Restrained planarity
 N00C, C3, C2, C00F, N1
 with sigma of 0.1
 N006, C009, C1, C00D, N0
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O0) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O004, O005, C007, C008, N00A, N00B, C00C, C00E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O0, O2, C0, C2, N1, N00C, C3, C00F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O0)=Sof(O2)=Sof(C0)=Sof(C2)=Sof(N1)=Sof(H1A)=Sof(N00C)=Sof(C3)=Sof(H3)=
 Sof(C00F)=Sof(H00F)=1-FVAR(1)
 Sof(O004)=Sof(O005)=Sof(C007)=Sof(C008)=Sof(N00A)=Sof(H00A)=Sof(N00B)=
 Sof(C00C)=Sof(H00C)=Sof(C00E)=Sof(H00E)=FVAR(1)
 Fixed Sof: Cl02(0.16667) N006(0.5) C009(0.5) H009(0.5) C00D(0.5) H00D(0.5)
 N0(0.5) C1(0.5) H1(0.5) O1(0.16667) H1B(0.16667) H1C(0.16667)
7.a Riding coordinates:
 O1(H1B,H1C)
7.b Aromatic/amide H refined with riding coordinates:
 C009(H009), N00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C1(H1), N1(H1A),
 C3(H3), C00F(H00F)
;
_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 -0.03990(7) 0.13220(7) 0.250000 0.0122(2) Uani 1 2 d DS T P . .
Cl02 Cl 0.333333 0.666667 0.56964(18) 0.0313(8) Uani 0.5 3 d S T P A 1
O003 O 0.000000 0.000000 0.250000 0.0117(6) Uani 1 6 d S T P B .
O004 O 0.2331(6) 0.1766(6) 0.3103(3) 0.0181(10) Uani 0.764(16) 1 d . U . B 1
O005 O 0.0755(5) 0.2295(4) 0.3156(3) 0.0245(9) Uani 0.764(16) 1 d D U . B 1
N006 N -0.0810(3) 0.2828(3) 0.2482(9) 0.0170(7) Uani 0.5 1 d D . . B -1
C007 C 0.1818(9) 0.2406(9) 0.3328(4) 0.0172(13) Uani 0.764(16) 1 d . U . B 1
C008 C 0.2473(6) 0.3222(6) 0.3866(3) 0.0237(13) Uani 0.764(16) 1 d . U . B 1
C009 C -0.099(2) 0.3306(15) 0.1941(8) 0.046(4) Uani 0.5 1 d D . . B -1
H009 H -0.094065 0.300829 0.154177 0.055 Uiso 0.5 1 calc R . . B -1
N00A N 0.2955(5) 0.4656(7) 0.4613(3) 0.0493(18) Uani 0.764(16) 1 d . U . B 1
H00A H 0.292213 0.522882 0.486333 0.059 Uiso 0.764(16) 1 calc R . . B 1
N00B N 0.3847(6) 0.4273(7) 0.4633(3) 0.0497(15) Uani 0.764(16) 1 d . U . B 1
C00C C 0.3580(8) 0.3424(8) 0.4185(4) 0.046(2) Uani 0.764(16) 1 d . U . B 1
H00C H 0.408003 0.300727 0.409274 0.055 Uiso 0.764(16) 1 calc R . . B 1
C00D C -0.1174(14) 0.4486(10) 0.2698(5) 0.038(4) Uani 0.5 1 d D . . B -1
H00D H -0.123777 0.515565 0.291525 0.045 Uiso 0.5 1 calc R . . B -1
C00E C 0.2124(5) 0.4046(7) 0.4159(3) 0.0483(17) Uani 0.764(16) 1 d . U . B 1
H00E H 0.139769 0.415703 0.405209 0.058 Uiso 0.764(16) 1 calc R . . B 1
N0 N -0.0975(16) 0.3492(11) 0.2955(5) 0.0278(18) Uani 0.5 1 d D . . B -1
C1 C -0.1256(13) 0.4309(10) 0.2082(6) 0.038(3) Uani 0.5 1 d D . . B -1
H1 H -0.146234 0.479069 0.179578 0.046 Uiso 0.5 1 calc R . . B -1
O1 O 0.333333 0.666667 0.5529(6) 0.040(4) Uani 0.5 3 d S T P C 2
H1B H 0.360340 0.660450 0.589231 0.061 Uiso 0.1667 1 d R . . C 2
H1C H 0.268530 0.681590 0.559661 0.061 Uiso 0.1667 1 d R . . C 2
O0 O 0.226(2) 0.1514(18) 0.3188(10) 0.014(2) Uani 0.236(16) 1 d . U . B 2
O2 O 0.0993(10) 0.2466(11) 0.3019(5) 0.0123(19) Uani 0.236(16) 1 d D U . B 2
C0 C 0.189(3) 0.229(3) 0.3320(14) 0.015(3) Uani 0.236(16) 1 d . U . B 2
C2 C 0.2618(17) 0.3469(14) 0.3734(7) 0.017(3) Uani 0.236(16) 1 d D U . B 2
N1 N 0.3294(11) 0.5235(14) 0.4349(7) 0.033(3) Uani 0.236(16) 1 d D U . B 2
H1A H 0.335432 0.593327 0.453348 0.040 Uiso 0.236(16) 1 calc R . . B 2
N00C N 0.4114(11) 0.4706(13) 0.4438(7) 0.031(3) Uani 0.236(16) 1 d D U . B 2
C3 C 0.3709(19) 0.3624(17) 0.4057(9) 0.028(3) Uani 0.236(16) 1 d D U . B 2
H3 H 0.410504 0.308664 0.402355 0.22(16) Uiso 0.236(16) 1 calc R . . B 2
C00F C 0.2364(13) 0.4458(15) 0.3916(8) 0.035(3) Uani 0.236(16) 1 d D U . B 2
H00F H 0.166877 0.458098 0.376773 0.01(2) Uiso 0.236(16) 1 calc R . . B 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 O003 1.8225(7) . ?
Al01 O004 1.911(6) 11_556 ?
Al01 O004 1.911(6) 2 ?
Al01 O005 1.905(3) . ?
Al01 O005 1.905(3) 10_556 ?
Al01 N006 2.042(3) . ?
Al01 O0 1.88(2) 11_556 ?
Al01 O0 1.88(2) 2 ?
Al01 O2 1.882(10) . ?
Al01 O2 1.882(10) 10_556 ?
Cl02 H1B 0.557(11) 2_665 ?
Cl02 H1B 0.557(11) 3_565 ?
Cl02 H1C 0.885(4) 2_665 ?
Cl02 H1C 0.885(4) 3_565 ?
O004 C007 1.268(7) . ?
O005 C007 1.241(7) . ?
N006 C009 1.367(9) . ?
N006 N0 1.363(8) . ?
C007 C008 1.464(9) . ?
C008 C00C 1.381(5) . ?
C008 C00E 1.377(5) . ?
C009 H009 0.9500 . ?
C009 C1 1.389(9) . ?
N00A H00A 0.8800 . ?
N00A N00B 1.324(5) . ?
N00A C00E 1.319(5) . ?
N00B C00C 1.314(5) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D N0 1.410(8) . ?
C00D C1 1.356(8) . ?
C00E H00E 0.9500 . ?
C1 H1 0.9500 . ?
O1 H1B 0.8699 3_565 ?
O1 H1B 0.8700 . ?
O1 H1B 0.8699 2_665 ?
O1 H1C 0.8701 3_565 ?
O1 H1C 0.8701 . ?
O1 H1C 0.8701 2_665 ?
O0 C0 1.22(2) . ?
O2 C0 1.33(3) . ?
C0 C2 1.51(3) . ?
C2 C3 1.387(9) . ?
C2 C00F 1.386(9) . ?
N1 H1A 0.8800 . ?
N1 N00C 1.389(9) . ?
N1 C00F 1.383(8) . ?
N00C C3 1.384(9) . ?
C3 H3 0.9500 . ?
C00F H00F 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
O003 Al01 O004 96.70(17) . 11_556 ?
O003 Al01 O004 96.70(17) . 2 ?
O003 Al01 O005 95.83(11) . 10_556 ?
O003 Al01 O005 95.83(11) . . ?
O003 Al01 N006 178.5(4) . . ?
O003 Al01 O0 97.0(6) . 11_556 ?
O003 Al01 O0 97.0(6) . 2 ?
O003 Al01 O2 96.1(4) . 10_556 ?
O003 Al01 O2 96.1(4) . . ?
O004 Al01 O004 87.1(4) 11_556 2 ?
O004 Al01 N006 83.3(4) 11_556 . ?
O004 Al01 N006 84.8(4) 2 . ?
O005 Al01 O004 166.4(2) . 11_556 ?
O005 Al01 O004 166.4(2) 10_556 2 ?
O005 Al01 O004 86.32(18) 10_556 11_556 ?
O005 Al01 O004 86.32(18) . 2 ?
O005 Al01 O005 97.6(4) 10_556 . ?
O005 Al01 N006 84.3(5) . . ?
O005 Al01 N006 82.6(5) 10_556 . ?
O0 Al01 O2 88.3(6) 2 . ?
O0 Al01 O2 159.1(6) 11_556 . ?
O0 Al01 O2 88.3(6) 11_556 10_556 ?
O0 Al01 O2 159.1(6) 2 10_556 ?
O2 Al01 O2 74.1(7) . 10_556 ?
H1B Cl02 H1C 144.1 2_665 2_665 ?
H1B Cl02 H1C 83.0 3_565 2_665 ?
Al01 O003 Al01 120.0 2 3 ?
Al01 O003 Al01 120.0 . 2 ?
Al01 O003 Al01 120.0 . 3 ?
C007 O004 Al01 132.1(5) . 3 ?
C007 O005 Al01 131.5(4) . . ?
C009 N006 Al01 121.3(11) . . ?
N0 N006 Al01 129.5(12) . . ?
N0 N006 C009 109.2(4) . . ?
O004 C007 C008 116.6(6) . . ?
O005 C007 O004 124.4(7) . . ?
O005 C007 C008 118.7(5) . . ?
C00C C008 C007 131.0(5) . . ?
C00E C008 C007 126.0(4) . . ?
C00E C008 C00C 103.0(3) . . ?
N006 C009 H009 126.4 . . ?
N006 C009 C1 107.3(6) . . ?
C1 C009 H009 126.4 . . ?
N00B N00A H00A 125.3 . . ?
C00E N00A H00A 125.3 . . ?
C00E N00A N00B 109.4(3) . . ?
C00C N00B N00A 107.5(3) . . ?
C008 C00C H00C 124.7 . . ?
N00B C00C C008 110.7(4) . . ?
N00B C00C H00C 124.7 . . ?
N0 C00D H00D 126.3 . . ?
C1 C00D H00D 126.3 . . ?
C1 C00D N0 107.4(7) . . ?
C008 C00E H00E 125.3 . . ?
N00A C00E C008 109.4(3) . . ?
N00A C00E H00E 125.3 . . ?
N006 N0 C00D 107.1(6) . . ?
C009 C1 H1 125.6 . . ?
C00D C1 C009 108.7(7) . . ?
C00D C1 H1 125.6 . . ?
H1B O1 H1B 41.7 . 2_665 ?
H1B O1 H1C 104.5 2_665 2_665 ?
H1B O1 H1C 69.1 3_565 2_665 ?
H1B O1 H1C 69.1 . 2_665 ?
H1B O1 H1C 104.5 . . ?
H1C O1 H1B 69.1 . 2_665 ?
H1C O1 H1C 117.2 . 2_665 ?
C0 O2 Al01 130.7(14) . . ?
O0 C0 O2 127(2) . . ?
O0 C0 C2 125(2) . . ?
O2 C0 C2 106.5(19) . . ?
C3 C2 C0 119.3(14) . . ?
C00F C2 C0 132.4(14) . . ?
C00F C2 C3 108.1(7) . . ?
N00C N1 H1A 126.5 . . ?
C00F N1 H1A 126.5 . . ?
C00F N1 N00C 107.0(6) . . ?
C3 N00C N1 109.1(6) . . ?
C2 C3 H3 126.4 . . ?
N00C C3 C2 107.2(7) . . ?
N00C C3 H3 126.4 . . ?
C2 C00F H00F 125.7 . . ?
N1 C00F C2 108.6(6) . . ?
N1 C00F H00F 125.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O004 C007 O005 -4.5(15) 3 . . . ?
Al01 O004 C007 C008 169.1(7) 3 . . . ?
Al01 O005 C007 O004 -5.3(15) . . . . ?
Al01 O005 C007 C008 -178.8(5) . . . . ?
Al01 N006 C009 C1 179.7(7) . . . . ?
Al01 N006 N0 C00D 177.0(6) . . . . ?
Al01 O0 C0 O2 3(5) 3 . . . ?
Al01 O0 C0 C2 -159(2) 3 . . . ?
Al01 O2 C0 O0 24(5) . . . . ?
Al01 O2 C0 C2 -171.7(12) . . . . ?
O003 Al01 O2 C0 -5(2) . . . . ?
O004 Al01 O003 Al01 136.1(2) 11_556 . . 3 ?
O004 Al01 O003 Al01 -43.9(2) 11_556 . . 2 ?
O004 Al01 O003 Al01 43.9(2) 2 . . 2 ?
O004 Al01 O003 Al01 -136.1(2) 2 . . 3 ?
O004 C007 C008 C00C -0.3(14) . . . . ?
O004 C007 C008 C00E 176.2(7) . . . . ?
O005 Al01 O003 Al01 -49.1(2) . . . 3 ?
O005 Al01 O003 Al01 49.1(2) 10_556 . . 3 ?
O005 Al01 O003 Al01 130.9(2) . . . 2 ?
O005 Al01 O003 Al01 -130.9(2) 10_556 . . 2 ?
O005 C007 C008 C00C 173.7(8) . . . . ?
O005 C007 C008 C00E -9.8(14) . . . . ?
N006 C009 C1 C00D 3.1(17) . . . . ?
C007 C008 C00C N00B 178.2(8) . . . . ?
C007 C008 C00E N00A -178.0(8) . . . . ?
C009 N006 N0 C00D -4.2(8) . . . . ?
N00A N00B C00C C008 -1.0(8) . . . . ?
N00B N00A C00E C008 0.1(6) . . . . ?
C00C C008 C00E N00A -0.7(7) . . . . ?
C00E C008 C00C N00B 1.0(8) . . . . ?
C00E N00A N00B C00C 0.5(7) . . . . ?
N0 N006 C009 C1 0.8(9) . . . . ?
N0 C00D C1 C009 -6(2) . . . . ?
C1 C00D N0 N006 6.0(16) . . . . ?
O0 Al01 O003 Al01 -53.7(5) 11_556 . . 2 ?
O0 Al01 O003 Al01 126.3(5) 11_556 . . 3 ?
O0 Al01 O003 Al01 -126.3(5) 2 . . 3 ?
O0 Al01 O003 Al01 53.7(5) 2 . . 2 ?
O0 Al01 O2 C0 -133(3) 11_556 . . . ?
O0 Al01 O2 C0 92(2) 2 . . . ?
O0 C0 C2 C3 -8(4) . . . . ?
O0 C0 C2 C00F 178(2) . . . . ?
O2 Al01 O003 Al01 142.7(3) . . . 2 ?
O2 Al01 O003 Al01 37.3(3) 10_556 . . 3 ?
O2 Al01 O003 Al01 -142.7(3) 10_556 . . 2 ?
O2 Al01 O003 Al01 -37.3(3) . . . 3 ?
O2 Al01 O2 C0 -100(2) 10_556 . . . ?
O2 C0 C2 C3 -173.1(18) . . . . ?
O2 C0 C2 C00F 13(4) . . . . ?
C0 C2 C3 N00C -175(2) . . . . ?
C0 C2 C00F N1 174(2) . . . . ?
N1 N00C C3 C2 -0.7(15) . . . . ?
N00C N1 C00F C2 -0.7(15) . . . . ?
C3 C2 C00F N1 0.3(16) . . . . ?
C00F C2 C3 N00C 0.3(16) . . . . ?
C00F N1 N00C C3 0.9(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 620Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C3H8O], 1[H2O], 1[C3H8O] per Formula Unit 
which account for 156 electrons per unit cell.
;
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 0.000 176.8 43.4 '1 isopropanol,1 H2O'
2 0.000 0.000 0.500 176.8 43.4 '1 isopropanol,1 H2O'
3 0.333 0.667 0.250 133.0 36.1 '1 isopropanol'
4 0.667 0.333 0.750 133.0 36.1 '1 isopropanol'

_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
;
####################################################################### 
# 
# 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-97
_database_code_depnum_ccdc_archive 'CCDC 2208532'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of physical structure, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C33 H30 Al3 N18 O13), 1(Br)'
_chemical_formula_sum            'C39 H46 Al3 Br N18 O15'
_chemical_formula_weight         1167.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9516 1.0398 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   11.8356(5)
_cell_length_b                   11.8356(5)
_cell_length_c                   21.7059(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2633.2(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    6224
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      60.6190
_cell_measurement_theta_min      5.1470
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83840
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11168
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.691
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   0.00   0.50    0.80    --  -75.15  19.00 150.00   90
  2  ω    -89.00 -56.00   0.50    0.80    --  -75.15  19.00 150.00   66
  3  ω    -71.00 -14.00   0.50    0.80    --  -75.15  38.00 120.00  114
  4  ω    -68.00  -5.00   0.50    0.80    --  -75.15  25.00 -99.00  126
  5  ω     63.00 148.00   0.50    0.80    --   73.27  19.00 -60.00  170
  6  ω    -71.00  12.00   0.50    0.15    --   -0.94 -38.00-120.00  166
  7  ω   -113.00 -61.00   0.50    0.80    --  -75.15 -39.00 -13.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1762
_reflns_number_total             2063
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+1.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{N009, C0}
3. Uiso/Uaniso restraints and constraints
Uiso(C0) = Uiso(N009)
Uiso(N009) = Uiso(C0)
4. Others
 Fixed Sof: Br02(0.13333) N009(0.5) H00E(0.5) H00A(0.5) Br1(0.03333) C0(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), N5(H5), C00D(H00D), C00E(H00E), C00E(H00A), C0(H0)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 1.03931(6) 0.86920(6) 0.750000 0.0212(2) Uani 1 2 d S T P B .
Br02 Br 1.333333 0.666667 0.57248(6) 0.0548(3) Uani 0.4 3 d S T P A 1
O003 O 1.000000 1.000000 0.750000 0.0198(5) Uani 1 6 d S T P . .
O004 O 0.77088(12) 0.83078(14) 0.68730(6) 0.0347(3) Uani 1 1 d . . . . .
O005 O 0.91934(14) 0.76819(14) 0.68737(7) 0.0404(4) Uani 1 1 d . . . . .
N006 N 1.0809(2) 0.7199(2) 0.750000 0.0313(5) Uani 1 2 d S T P . .
C007 C 0.81800(17) 0.76404(17) 0.66714(8) 0.0292(4) Uani 1 1 d . . . . .
C008 C 0.7502(2) 0.6738(2) 0.61613(10) 0.0428(5) Uani 1 1 d . . . . .
N009 N 1.0987(2) 0.6630(3) 0.70170(12) 0.0570(6) Uiso 0.5 1 d . . . B 3
N4 N 0.6103(3) 0.5639(3) 0.54170(14) 0.0849(10) Uani 1 1 d . . . . .
C00B C 0.6407(3) 0.6540(3) 0.58479(12) 0.0605(7) Uani 1 1 d . . . . .
H00B H 0.593829 0.698255 0.592817 0.073 Uiso 1 1 calc R . . . .
N5 N 0.6977(3) 0.5259(3) 0.54401(17) 0.1078(13) Uani 1 1 d . . . . .
H5 H 0.700168 0.468320 0.519204 0.129 Uiso 1 1 calc R . . . .
C00D C 0.7816(3) 0.5878(4) 0.58954(18) 0.0892(13) Uani 1 1 d . . . . .
H00D H 0.851324 0.574646 0.601606 0.107 Uiso 1 1 calc R . . . .
C00E C 1.1221(3) 0.5658(3) 0.71923(18) 0.0809(11) Uani 1 1 d . . . . .
H00E H 1.135710 0.509518 0.692941 0.097 Uiso 0.5 1 calc R . . B 3
H00A H 1.135710 0.509518 0.692941 0.097 Uiso 0.5 1 calc R . . B 4
Br1 Br 0.666667 0.333333 0.4604(7) 0.140(4) Uani 0.1 3 d S T P C 2
C0 C 1.0987(2) 0.6630(3) 0.70170(12) 0.0570(6) Uiso 0.5 1 d . . . B 4
H0 H 1.095657 0.686627 0.660161 0.068 Uiso 1 1 calc R . . B 4


_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 O003 1.8257(7) . y
Al01 O004 1.9053(13) 11_767 y
Al01 O004 1.9053(13) 2_765 y
Al01 O005 1.8963(14) 10_557 y
Al01 O005 1.8964(14) . y
Al01 N006 2.058(2) . y
O004 C007 1.252(2) . ?
O005 C007 1.255(2) . ?
N006 N009 1.318(3) 10_557 ?
N006 N009 1.318(3) . ?
N006 C0 1.318(3) . ?
C007 C008 1.468(2) . ?
C008 C00B 1.376(3) . ?
C008 C00D 1.373(3) . ?
N009 C00E 1.365(4) . ?
N4 C00B 1.326(3) . ?
N4 N5 1.319(4) . ?
C00B H00B 0.9500 . ?
N5 H5 0.8800 . ?
N5 C00D 1.331(4) . ?
C00D H00D 0.9500 . ?
C00E C00E 1.336(8) 10_557 ?
C00E H00E 0.9500 . ?
C00E H00A 0.9500 . ?
C00E C0 1.365(4) . ?
C0 H0 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
O003 Al01 O004 96.79(5) . 11_767 y
O003 Al01 O004 96.79(5) . 2_765 y
O003 Al01 O005 96.12(5) . 10_557 y
O003 Al01 O005 96.12(5) . . y
O003 Al01 N006 179.21(7) . . y
O004 Al01 O004 91.17(10) 11_767 2_765 y
O004 Al01 N006 83.76(6) 2_765 . y
O004 Al01 N006 83.76(6) 11_767 . y
O005 Al01 O004 167.09(7) . 11_767 y
O005 Al01 O004 87.16(7) 10_557 11_767 y
O005 Al01 O004 87.16(7) . 2_765 y
O005 Al01 O004 167.08(7) 10_557 2_765 y
O005 Al01 O005 91.60(11) 10_557 . y
O005 Al01 N006 83.33(6) . . y
O005 Al01 N006 83.33(6) 10_557 . y
Al01 O003 Al01 120.001(1) . 2_765 ?
Al01 O003 Al01 119.997(1) 2_765 3_675 ?
Al01 O003 Al01 120.0 . 3_675 ?
C007 O004 Al01 131.28(12) . 3_675 ?
C007 O005 Al01 132.47(12) . . ?
N009 N006 Al01 127.31(14) 10_557 . ?
N009 N006 Al01 127.31(14) . . ?
C0 N006 Al01 127.31(14) . . ?
O004 C007 O005 124.87(16) . . ?
O004 C007 C008 117.96(16) . . ?
O005 C007 C008 117.17(16) . . ?
C00B C008 C007 128.5(2) . . ?
C00D C008 C007 127.2(2) . . ?
C00D C008 C00B 104.3(2) . . ?
N006 N009 C00E 111.1(3) . . ?
N5 N4 C00B 107.7(2) . . ?
C008 C00B H00B 125.1 . . ?
N4 C00B C008 109.8(2) . . ?
N4 C00B H00B 125.1 . . ?
N4 N5 H5 125.2 . . ?
N4 N5 C00D 109.7(2) . . ?
C00D N5 H5 125.2 . . ?
C008 C00D H00D 125.8 . . ?
N5 C00D C008 108.4(3) . . ?
N5 C00D H00D 125.8 . . ?
N009 C00E H00E 126.9 . . ?
C00E C00E N009 106.18(19) 10_557 . ?
C00E C00E H00E 126.9 10_557 . ?
C00E C00E H00A 126.9 10_557 . ?
C00E C00E C0 106.18(19) 10_557 . ?
C0 C00E H00A 126.9 . . ?
H5 Br1 H5 80.8 3_665 2_655 ?
N006 C0 C00E 111.1(3) . . ?
N006 C0 H0 124.4 . . ?
C00E C0 H0 124.4 . . ?

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 O004 C007 O005 2.2(3) 3_675 . . . ?
Al01 O004 C007 C008 -177.86(15) 3_675 . . . ?
Al01 O005 C007 O004 -1.6(3) . . . . ?
Al01 O005 C007 C008 178.55(15) . . . . ?
Al01 N006 N009 C00E -178.8(2) . . . . ?
Al01 N006 C0 C00E -178.8(2) . . . . ?
O003 Al01 O005 C007 -21.5(2) . . . . ?
O004 Al01 O003 Al01 134.00(5) 2_765 . . 3_675 ?
O004 Al01 O003 Al01 46.00(5) 11_767 . . 2_765 ?
O004 Al01 O003 Al01 -134.00(5) 11_767 . . 3_675 ?
O004 Al01 O003 Al01 -46.00(5) 2_765 . . 2_765 ?
O004 Al01 O005 C007 159.2(3) 11_767 . . . ?
O004 Al01 O005 C007 -118.0(2) 2_765 . . . ?
O004 C007 C008 C00B 2.3(4) . . . . ?
O004 C007 C008 C00D -176.5(3) . . . . ?
O005 Al01 O003 Al01 46.14(5) . . . 3_675 ?
O005 Al01 O003 Al01 -133.86(5) . . . 2_765 ?
O005 Al01 O003 Al01 -46.14(5) 10_557 . . 3_675 ?
O005 Al01 O003 Al01 133.86(5) 10_557 . . 2_765 ?
O005 Al01 O005 C007 74.9(2) 10_557 . . . ?
O005 C007 C008 C00B -177.8(3) . . . . ?
O005 C007 C008 C00D 3.4(4) . . . . ?
N006 Al01 O005 C007 158.0(2) . . . . ?
N006 N009 C00E C00E -1.7(2) . . . 10_557 ?
C007 C008 C00B N4 179.9(3) . . . . ?
C007 C008 C00D N5 -178.7(3) . . . . ?
N009 N006 N009 C00E 2.7(4) 10_557 . . . ?
N4 N5 C00D C008 -2.7(5) . . . . ?
C00B C008 C00D N5 2.2(4) . . . . ?
C00B N4 N5 C00D 2.0(5) . . . . ?
N5 N4 C00B C008 -0.5(4) . . . . ?
C00D C008 C00B N4 -1.0(4) . . . . ?
C00E C00E C0 N006 -1.7(2) 10_557 . . . ?

_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 0.000 179.3 32.8 '1 isopropanol'
2 0.000 0.000 0.500 179.3 32.8 '1 isopropanol'
3 0.333 0.667 0.250 133.9 36.2 '1 isopropanol'
4 0.667 0.333 0.750 133.9 36.3 '1 isopropanol'

_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
;
####################################################################### 
# 
# 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_i2@aloc-98
_database_code_depnum_ccdc_archive 'CCDC 2208534'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of physical structure, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-05 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        I2@AlOC-98
_chemical_formula_moiety         '4(C27 H24 Al3 N15 O11.5)'
_chemical_formula_sum            'C107.99 H95.99 Al12 N60 O46'
_chemical_formula_weight         3293.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -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, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   31.3195(4)
_cell_length_b                   31.3195(4)
_cell_length_c                   31.3195(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30721.6(12)
_cell_formula_units_Z            4.00032
_cell_measurement_reflns_used    8484
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      55.1650
_cell_measurement_theta_min      8.0740
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62401
_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            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6752
_exptl_crystal_preparation       'Isopropyl alcohol'
_exptl_crystal_recrystallization_method 'Isopropyl alcohol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20891
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.528
_diffrn_reflns_theta_min         8.161
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_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    -63.00 -10.94   0.38    6.00    --  -64.02 110.00 128.00  137
  2  ω   -105.00 -69.66   0.38    6.00    --  -64.02 110.00 128.00   93
  3  ω     11.00  36.08   0.38    1.00    --   -0.70  81.00  -2.00   66
  4  ω    -24.00   1.08   0.38    1.00    --   -0.70  81.00  -2.00   66
  5  ω     82.00 120.00   0.38    6.00    --   62.62 125.00-180.00  100
  6  ω     89.00 120.92   0.38    6.00    --   62.62 125.00  30.00   84
  7  ω   -136.00 -88.88   0.38    6.00    --  -64.02 -99.00-180.00  124
  8  ω   -131.00 -86.92   0.38    6.00    --  -64.02 -81.00-125.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Hybride Pixel Array detector, Ga'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                2584
_reflns_number_total             2854
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.498(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1351P)²+11.1027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1760
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 O59-C00D = O1-C00D
 1.35 with sigma of 0.02
 N006-C34 = C34-C17 = C17-C3 = C3-N25 = N25-N006
 1.39 with sigma of 0.01
 N1-C1 = C1-C007 = C007-C2 = C2-N008 = N008-N1
 1.39 with sigma of 0.01
 O59-C007 \\sim C007-O1
 with sigma of 0.001
 O59-C00D \\sim O1-C00D
 with sigma of 0.001
 O59-C2 \\sim O1-C1
 with sigma of 0.001
 N006-C17 \\sim C34-C3 \\sim C17-N25 \\sim C3-N006 \\sim N25-C34
 with sigma of 0.02
 N1-C007 \\sim C1-C2 \\sim C007-N008 \\sim C2-N1 \\sim N008-C1
 with sigma of 0.02
3. Restrained planarity
 C007, C00D, N008, O59, N1, C1, O1, C2
 with sigma of 0.001
 N006, C34, C17, C3, N25
 with sigma of 0.1
 N1, C1, C007, C2, N008
 with sigma of 0.1
4. Rigid bond restraints
 C00D, C007
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00D, O59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, N25, C17, C3, N006
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C00D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(N25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 C007, C00D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N006, N25, C3, C17, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N008, N1, C1, C007, C2, C00D, O59, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N006, C34, C17, C3, N25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H005(0.5) N006(0.5) N25(0.5) H25(0.5) C3(0.5) H3(0.5) C17(0.5)
 H17(0.5) C34(0.5) H34(0.5) C007(0.25) C00D(0.25) N008(0.25) O59(0.5) N1(0.25)
 C1(0.25) H1(0.25) O1(0.25) C2(0.25) H2(0.25)
8.a Riding coordinates:
 N005(H005), N25(H25), C3(H3)
8.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C34(H34), C00B(H00B), C1(H1), C2(H2)
8.c Fitted pentagon refined as free rotating group:
 N006(N25,C3,C17,C34)
;
_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 0.30211(4) 0.62693(3) 0.37307(3) 0.0364(4) Uani 1 2 d S T P . .
O003 O 0.35137(8) 0.64863(8) 0.35137(8) 0.0320(10) Uani 1 6 d S T P . .
O004 O 0.31978(7) 0.62943(8) 0.43147(7) 0.0418(6) Uani 1 1 d . . . . .
N005 N 0.37274(10) 0.65621(12) 0.56168(9) 0.0519(8) Uani 1 1 d . . . . .
H005 H 0.386103 0.665665 0.584517 0.062 Uiso 0.5 1 d R . . . .
N006 N 0.25000(17) 0.6023(3) 0.3949(3) 0.0659(14) Uani 0.5 1 d D U . A -1
N25 N 0.2186(3) 0.6170(3) 0.4241(4) 0.131(5) Uani 0.5 1 d DG U . A -1
H25 H 0.218377 0.642002 0.436951 0.158 Uiso 0.5 1 d R . . A -1
C3 C 0.1876(3) 0.5843(4) 0.4289(4) 0.162(8) Uani 0.5 1 d DG U . A -1
H3 H 0.162916 0.585563 0.446592 0.195 Uiso 0.5 1 d R . . A -1
C17 C 0.1998(3) 0.5494(3) 0.4027(5) 0.126(6) Uani 0.5 1 d DG U . A -1
H17 H 0.184784 0.523220 0.399755 0.151 Uiso 0.5 1 calc R . . A -1
C34 C 0.2384(3) 0.5605(4) 0.3817(4) 0.107(4) Uani 0.5 1 d DG U . A -1
H34 H 0.253722 0.543099 0.362167 0.129 Uiso 0.5 1 calc R . . A -1
C007 C 0.2491(4) 0.62175(9) 0.2515(4) 0.0389(14) Uani 0.25 1 d D U . A -1
C009 C 0.35220(10) 0.64780(10) 0.49540(15) 0.0392(10) Uani 1 2 d S T P . .
C00A C 0.34791(9) 0.65209(9) 0.44933(14) 0.0345(9) Uani 1 2 d S T P . .
C00B C 0.37963(15) 0.66987(15) 0.52233(12) 0.0579(11) Uani 1 1 d . . . . .
H00B H 0.399742 0.690986 0.513986 0.069 Uiso 1 1 calc R . . . .
C00D C 0.2776(3) 0.62094(14) 0.2848(3) 0.0413(19) Uani 0.25 1 d D U . A -1
N008 N 0.2217(6) 0.6225(3) 0.1855(5) 0.074(11) Uani 0.25 1 d D U . A -1
O59 O 0.3189(2) 0.6198(3) 0.2758(3) 0.044(3) Uani 0.5 1 d D U . A -1
N1 N 0.1882(4) 0.6235(3) 0.2137(5) 0.041(3) Uani 0.25 1 d D U . A -1
C1 C 0.2050(4) 0.6230(4) 0.2550(4) 0.045(5) Uani 0.25 1 d D U . A -1
H1 H 0.189066 0.623406 0.280752 0.055 Uiso 0.25 1 calc R . . A -1
O1 O 0.2624(4) 0.6214(4) 0.3243(3) 0.048(4) Uani 0.25 1 d D U . A -1
C2 C 0.2591(4) 0.6215(3) 0.2085(3) 0.040(5) Uani 0.25 1 d D U . A -1
H2 H 0.287092 0.620706 0.196861 0.048 Uiso 0.25 1 calc R . . 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 O003 1.8176(13) . y
Al01 O004 1.913(2) . y
Al01 O004 1.913(2) 20_566 y
Al01 N006 1.930(5) . y
Al01 O1 1.978(10) . y
O004 C00A 1.262(3) . ?
N005 N005 1.283(6) 14_665 ?
N005 C00B 1.322(5) . ?
N006 N25 1.4200 . ?
N006 C34 1.4200 . ?
N25 C3 1.4200 . ?
C3 C17 1.4200 . ?
C17 C34 1.4200 . ?
C007 C00D 1.374(18) . ?
C007 C1 1.384(13) . ?
C007 C2 1.383(12) . ?
C009 C00A 1.456(6) . ?
C009 C00B 1.388(5) . ?
C009 C00B 1.388(5) 14_665 ?
C00D O59 1.324(8) . ?
C00D O1 1.324(8) . ?
N008 N1 1.370(13) . ?
N008 C2 1.375(13) . ?
N1 C1 1.396(12) . ?

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
O003 Al01 O004 95.55(13) . . y
O003 Al01 O004 95.55(13) . 20_566 y
O003 Al01 N006 178.1(4) . . y
O003 Al01 O1 106.1(4) . . y
O004 Al01 O004 89.70(15) . 20_566 y
O004 Al01 N006 83.0(3) 20_566 . y
O004 Al01 N006 85.6(3) . . y
O004 Al01 O1 157.6(4) . . y
O004 Al01 O1 93.8(4) 20_566 . y
N006 Al01 O1 72.9(5) . . y
Al01 O003 Al01 119.66(3) . 6_566 ?
Al01 O003 Al01 119.66(3) 6_566 12_665 ?
Al01 O003 Al01 119.66(3) . 12_665 ?
C00A O004 Al01 130.5(2) . . ?
N005 N005 C00B 110.1(2) 14_665 . ?
N25 N006 Al01 133.2(8) . . ?
N25 N006 C34 108.0 . . ?
C34 N006 Al01 118.8(7) . . ?
N006 N25 C3 108.0 . . ?
C17 C3 N25 108.0 . . ?
C34 C17 C3 108.0 . . ?
N006 C34 C17 108.0 . . ?
C00D C007 C1 126.2(6) . . ?
C00D C007 C2 126.2(5) . . ?
C2 C007 C1 107.6(9) . . ?
C00B C009 C00A 127.8(2) . . ?
C00B C009 C00A 127.8(2) 14_665 . ?
C00B C009 C00B 104.3(4) . 14_665 ?
O004 C00A O004 126.1(4) 14_665 . ?
O004 C00A C009 116.9(2) . . ?
O004 C00A C009 116.9(2) 14_665 . ?
N005 C00B C009 107.7(3) . . ?
O59 C00D C007 118.3(6) . . ?
O1 C00D C007 118.3(6) . . ?
O1 C00D O59 123.5(11) . . ?
N1 N008 C2 108.4(10) . . ?
N008 N1 C1 107.9(10) . . ?
C007 C1 N1 107.7(9) . . ?
C00D O1 Al01 119.7(10) . . ?
N008 C2 C007 108.4(9) . . ?

_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
;
####################################################################### 
# 
# 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-98
_database_code_depnum_ccdc_archive 'CCDC 2208533'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of the Structure of Matter, Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        AlOC-98
_chemical_formula_moiety         '4(C27 H24 Al3 N15 O10)'
_chemical_formula_sum            'C242.98 H451.96 Al12 N60 O84.99'
_chemical_formula_weight         5897.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -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, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   31.2358(2)
_cell_length_b                   31.2358(2)
_cell_length_c                   31.2358(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30476.0(6)
_cell_formula_units_Z            4.00032
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      47.9570
_cell_measurement_theta_min      2.1020
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             12664
_exptl_crystal_preparation       'Isopropyl alcohol'
_exptl_crystal_recrystallization_method 'Isopropyl alcohol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9229
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.678
_diffrn_reflns_theta_min         4.081
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Hybrid pixel array detector, Ga'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                2839
_reflns_number_total             2993
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.126
_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)+(0.1033P)²+1.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(7)
 0.40(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 N005-C3 = C3-C2 = C2-C5 = C5-N = N-N005
 1.39 with sigma of 0.01
 N008-C4 = C4-C006 = C006-C1 = C1-N1 = N1-N008
 1.39 with sigma of 0.01
 N008-C1 \\sim N1-C4
 with sigma of 0.001
 N008-C006 \\sim C006-N1
 with sigma of 0.001
 O0-N1 \\sim N008-O1
 with sigma of 0.001
 O0-C006 \\sim C006-O1
 with sigma of 0.001
 N005-C2 \\sim C3-C5 \\sim C2-N \\sim C5-N005 \\sim N-C3
 with sigma of 0.02
 N008-C006 \\sim C4-C1 \\sim C006-N1 \\sim C1-N008 \\sim N1-C4
 with sigma of 0.02
 C1-C16 \\sim C16-C4
 with sigma of 0.001
4. Restrained planarity
 C006, N008, C4, C16, O0, O1, N1, C1
 with sigma of 0.001
 N005, C3, C2, C5, N
 with sigma of 0.1
 N008, C4, C006, C1, N1
 with sigma of 0.1
5. Rigid bond restraints
 N005
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
Uanis(N) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 N005, C2, N, C3, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C006, N008, C4, C16, O0, O1, N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C006, C16, O0, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00A, N004, C007, O03, C009, N008, C006, Al01, O02, N005
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, N008, C006, O03, N005, O02, C007, Al01, C009, N004, C00A, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
8. Others
 Fixed Sof: H004(0.5) N005(0.5) C006(0.25) N008(0.25) C4(0.25) H4(0.25)
 C16(0.25) O0(0.25) O1(0.25) N1(0.25) C1(0.25) H1(0.25) C2(0.5) H2(0.5) N(0.5)
 H(0.5) C3(0.5) H3(0.5) C5(0.5) H5(0.5)
 Fixed U11: N005(0.03295)
 Fixed U12: N005(-0.00336)
 Fixed U13: N005(-0.00336)
 Fixed U22: N005(0.05833)
 Fixed U23: N005(0.00329)
 Fixed U33: N005(0.05833)
9.a Riding coordinates:
 N004(H004)
9.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C4(H4), C1(H1), C2(H2), N(H), C3(H3), C5(H5)
;
_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 0.44770(2) 0.62326(2) 0.62326(2) 0.0299(2) Uani 1 2 d S TU P . .
O02 O 0.39817(5) 0.60183(5) 0.60183(5) 0.0298(6) Uani 1 6 d S TU P . .
O03 O 0.42978(5) 0.68181(4) 0.62100(5) 0.0364(3) Uani 1 1 d . U . . .
N004 N 0.40742(7) 0.81310(6) 0.62270(7) 0.0489(5) Uani 1 1 d . U . . .
H004 H 0.417014 0.835821 0.636303 0.059 Uiso 0.5 1 d R . . . .
N005 N 0.50245(9) 0.6449(2) 0.6484(2) 0.050 Uani 0.5 1 d D U . A -1
C006 C 0.5018(4) 0.62972(7) 0.5008(4) 0.0329(9) Uani 0.25 1 d D U . A -1
C007 C 0.39848(7) 0.74622(9) 0.60152(7) 0.0397(6) Uani 1 2 d S TU P . .
N008 N 0.4685(5) 0.62707(19) 0.5639(4) 0.032(2) Uani 0.25 1 d D U . A -1
C009 C 0.42078(9) 0.77317(8) 0.62887(9) 0.0545(6) Uani 1 1 d . U . . .
H009 H 0.442102 0.764505 0.648746 0.065 Uiso 1 1 calc R . . . .
C00A C 0.40243(6) 0.69960(8) 0.59757(6) 0.0330(5) Uani 1 2 d S TU P . .
C4 C 0.5077(4) 0.6267(2) 0.5447(4) 0.0315(18) Uani 0.25 1 d D U . A -1
H4 H 0.534471 0.624634 0.558895 0.038 Uiso 0.25 1 calc R . . A -1
C16 C 0.5357(6) 0.63042(12) 0.4677(5) 0.0336(15) Uani 0.25 1 d D U . A -1
O0 O 0.5735(4) 0.6280(3) 0.4804(6) 0.035(2) Uani 0.25 1 d D U . A -1
O1 O 0.5241(7) 0.6333(3) 0.4298(4) 0.047(4) Uani 0.25 1 d D U . A -1
N1 N 0.4378(4) 0.6304(3) 0.5324(6) 0.034(2) Uani 0.25 1 d D U . A -1
C1 C 0.4580(4) 0.6320(3) 0.4938(4) 0.0333(18) Uani 0.25 1 d D U . A -1
H1 H 0.444433 0.634290 0.466669 0.040 Uiso 0.25 1 calc R . . A -1
C2 C 0.5550(4) 0.6598(6) 0.6960(4) 0.141(5) Uani 0.5 1 d D U . A -1
H2 H 0.570742 0.662806 0.721895 0.169 Uiso 0.5 1 calc R . . A -1
N N 0.5289(3) 0.6756(3) 0.6317(3) 0.092(2) Uani 0.5 1 d D U . A -1
H H 0.523364 0.691298 0.609008 0.111 Uiso 0.5 1 calc R . . A -1
C3 C 0.5175(4) 0.6365(6) 0.6911(3) 0.125(5) Uani 0.5 1 d D U . A -1
H3 H 0.504282 0.618511 0.711779 0.150 Uiso 0.5 1 calc R . . A -1
C5 C 0.5658(3) 0.6781(3) 0.6563(4) 0.105(3) Uani 0.5 1 d D U . A -1
H5 H 0.592703 0.689734 0.648094 0.126 Uiso 0.5 1 calc R . . 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 O02 1.8138(8) . y
Al01 O03 1.9138(14) 17 y
Al01 O03 1.9138(14) . y
Al01 N005 1.999(3) . y
Al01 N008 1.968(8) . y
O03 C00A 1.2548(18) . ?
N004 N004 1.331(4) 23_656 ?
N004 H004 0.8797 . ?
N004 C009 1.329(3) . ?
N005 N 1.367(8) . ?
N005 C3 1.438(10) . ?
C006 C4 1.385(10) . ?
C006 C16 1.481(14) . ?
C006 C1 1.387(10) . ?
C007 C009 1.387(3) 23_656 ?
C007 C009 1.387(3) . ?
C007 C00A 1.467(3) . ?
N008 C4 1.363(7) . ?
N008 N1 1.380(9) . ?
C009 H009 0.9500 . ?
C4 H4 0.9500 . ?
C16 O0 1.247(16) . ?
C16 O1 1.242(15) . ?
N1 C1 1.362(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(11) . ?
C2 C5 1.408(10) . ?
N H 0.8800 . ?
N C5 1.388(9) . ?
C3 H3 0.9500 . ?
C5 H5 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
O02 Al01 O03 95.15(8) . 17 y
O02 Al01 O03 95.15(8) . . y
O02 Al01 N005 177.8(2) . . y
O02 Al01 N008 87.5(5) . . y
O03 Al01 O03 89.14(9) 17 . y
O03 Al01 N005 86.63(19) . . y
O03 Al01 N005 83.57(18) 17 . y
O03 Al01 N008 177.3(5) 17 . y
O03 Al01 N008 90.2(2) . . y
N008 Al01 N005 93.8(6) . . y
Al01 O02 Al01 119.57(2) . 10_656 ?
Al01 O02 Al01 119.57(2) 10_656 7_665 ?
Al01 O02 Al01 119.57(2) . 7_665 ?
C00A O03 Al01 130.08(14) . . ?
N004 N004 H004 125.6 23_656 . ?
C009 N004 N004 108.93(14) . 23_656 ?
C009 N004 H004 125.5 . . ?
N N005 Al01 127.2(6) . . ?
N N005 C3 106.5(5) . . ?
C3 N005 Al01 125.5(6) . . ?
C4 C006 C16 126.6(7) . . ?
C4 C006 C1 106.9(9) . . ?
C1 C006 C16 126.5(7) . . ?
C009 C007 C009 104.5(3) 23_656 . ?
C009 C007 C00A 127.75(13) . . ?
C009 C007 C00A 127.75(13) 23_656 . ?
C4 N008 Al01 135.4(10) . . ?
C4 N008 N1 108.1(4) . . ?
N1 N008 Al01 116.5(9) . . ?
N004 C009 C007 108.8(2) . . ?
N004 C009 H009 125.6 . . ?
C007 C009 H009 125.6 . . ?
O03 C00A O03 126.7(2) . 23_656 ?
O03 C00A C007 116.61(12) . . ?
O03 C00A C007 116.61(12) 23_656 . ?
C006 C4 H4 125.8 . . ?
N008 C4 C006 108.5(6) . . ?
N008 C4 H4 125.8 . . ?
O0 C16 C006 116.9(10) . . ?
O1 C16 C006 117.2(10) . . ?
O1 C16 O0 125.8(7) . . ?
C1 N1 N008 108.1(3) . . ?
C006 C1 H1 125.8 . . ?
N1 C1 C006 108.4(6) . . ?
N1 C1 H1 125.8 . . ?
C3 C2 H2 125.7 . . ?
C3 C2 C5 108.5(8) . . ?
C5 C2 H2 125.7 . . ?
N005 N H 125.3 . . ?
N005 N C5 109.4(6) . . ?
C5 N H 125.3 . . ?
N005 C3 H3 126.8 . . ?
C2 C3 N005 106.4(7) . . ?
C2 C3 H3 126.8 . . ?
C2 C5 H5 127.3 . . ?
N C5 C2 105.4(8) . . ?
N C5 H5 127.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O03 C00A O03 2.3(4) . . . 23_656 ?
Al01 O03 C00A C007 -175.39(17) . . . . ?
Al01 N005 N C5 -173.5(6) . . . . ?
Al01 N005 C3 C2 -176.1(9) . . . . ?
Al01 N008 C4 C006 178.9(5) . . . . ?
Al01 N008 N1 C1 -179.1(4) . . . . ?
O03 Al01 O02 Al01 51.74(17) . . . 10_656 ?
O03 Al01 O02 Al01 141.34(15) 17 . . 10_656 ?
O03 Al01 O02 Al01 -141.34(15) . . . 7_665 ?
O03 Al01 O02 Al01 -51.74(17) 17 . . 7_665 ?
N004 N004 C009 C007 0.2(3) 23_656 . . . ?
N005 N C5 C2 -20.4(12) . . . . ?
N008 Al01 O02 Al01 -38.3(3) . . . 10_656 ?
N008 Al01 O02 Al01 128.6(3) . . . 7_665 ?
N008 N1 C1 C006 -0.02(8) . . . . ?
C009 C007 C009 N004 -0.3(4) 23_656 . . . ?
C009 C007 C00A O03 -1.6(4) . . . . ?
C009 C007 C00A O03 1.6(4) 23_656 . . 23_656 ?
C009 C007 C00A O03 179.5(3) 23_656 . . . ?
C009 C007 C00A O03 -179.5(3) . . . 23_656 ?
C00A C007 C009 N004 -179.4(3) . . . . ?
C4 C006 C16 O0 -0.02(9) . . . . ?
C4 C006 C16 O1 -179.99(5) . . . . ?
C4 C006 C1 N1 0.02(7) . . . . ?
C4 N008 N1 C1 0.02(7) . . . . ?
C16 C006 C4 N008 -179.99(4) . . . . ?
C16 C006 C1 N1 180.00(6) . . . . ?
N1 N008 C4 C006 0.00(3) . . . . ?
C1 C006 C4 N008 -0.01(3) . . . . ?
C1 C006 C16 O0 180.00(7) . . . . ?
C1 C006 C16 O1 0.02(10) . . . . ?
N N005 C3 C2 -5.8(13) . . . . ?
C3 N005 N C5 16.4(11) . . . . ?
C3 C2 C5 N 16.3(14) . . . . ?
C5 C2 C3 N005 -6.6(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.006 -0.711 -0.324 18077.2 6610.2 ?
2 0.000 0.000 0.500 81.1 0.0 ?
3 0.000 0.500 0.000 81.1 0.0 ?
4 0.102 0.102 0.602 15.4 0.0 ?
5 0.102 0.398 0.898 15.4 0.0 ?
6 0.102 0.602 0.102 15.4 0.0 ?
7 0.102 0.898 0.398 15.4 0.0 ?
8 0.398 0.102 0.898 15.4 0.0 ?
9 0.398 0.398 0.602 15.4 0.0 ?
10 0.398 0.602 0.398 15.4 0.0 ?
11 0.398 0.898 0.102 15.4 0.0 ?
12 0.500 0.000 0.000 81.1 0.0 ?
13 0.500 0.500 0.500 81.1 0.0 ?
14 0.602 0.102 0.102 15.4 0.0 ?
15 0.602 0.398 0.398 15.4 0.0 ?
16 0.602 0.602 0.602 15.4 0.0 ?
17 0.602 0.898 0.898 15.4 0.0 ?
18 0.898 0.102 0.398 15.4 0.0 ?
19 0.898 0.398 0.102 15.4 0.0 ?
20 0.898 0.602 0.898 15.4 0.0 ?
21 0.898 0.898 0.602 15.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(7)
2 0.40(7)

