# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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-151
_audit_block_doi                 10.5517/ccdc.csd.cc2bc866
_database_code_depnum_ccdc_archive 'CCDC 2155777'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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 H84 Al8 Cl6 Fe3 N12 O36, 0.5(H8 O4)'
_chemical_formula_sum            'C104 H132 Al8 Cl6 Fe3 N12 O38'
_chemical_formula_weight         2754.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe C O H'
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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.1660(2)
_cell_length_b                   22.1660(2)
_cell_length_c                   18.5421(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9110.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.9650
_cell_measurement_theta_min      2.0970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76564
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2856
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35007
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.640
_diffrn_reflns_theta_min         2.072
_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 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  14.00   0.50    0.23    --   -0.62  57.00 -90.00   58
  2  ω     19.00  70.00   0.50    0.23    --   -0.62  57.00 -90.00  102
  3  ω     80.00 144.00   0.50    0.92    --   73.53 125.00 -60.00  128
  4  ω     92.00 117.00   0.50    0.92    --   73.53 116.00  -1.00   50
  5  ω    -13.00  14.00   0.50    0.23    --   -0.62  38.00-180.00   54
  6  ω   -113.00 -31.00   0.50    0.92    --  -74.78 140.00  73.00  164
  7  ω   -115.00 -88.00   0.50    0.92    --  -74.78 -99.00 -30.00   54
  8  ω   -127.00 -88.00   0.50    0.92    --  -74.78 -99.00 -90.00   78
  9  ω   -148.00 -91.00   0.50    0.92    --  -74.78-125.00  60.00  114
;
_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      -0.0048738000
_diffrn_orient_matrix_UB_12      -0.0419506000
_diffrn_orient_matrix_UB_13      0.0516435000
_diffrn_orient_matrix_UB_21      0.0084324000
_diffrn_orient_matrix_UB_22      0.0424761000
_diffrn_orient_matrix_UB_23      0.0504121000
_diffrn_orient_matrix_UB_31      -0.0595892000
_diffrn_orient_matrix_UB_32      0.0094832000
_diffrn_orient_matrix_UB_33      0.0030027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'Ga K\a'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4495
_reflns_number_total             5506
_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         0.647
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5506
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1878P)²+3.4447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C1
 2.2 with sigma of 0.01
 H12-H12_$2
 2.2 with sigma of 0.01
3. Rigid bond restraints
 N1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C1(0.5) H1(0.5) C2(0.5) H2(0.5) C12(0.5) C13(0.5) H13(0.5)
 H12(0.5) H8C(0.25) H8D(0.25)
6.a Riding coordinates:
 C1(H1), C8(H8A,H8B), C9(H9A,H9B), O5(H5), O6(H6)
6.b Free rotating group:
 O8(H8C,H8D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C13(H13), C16(H16), C17(H17)
;
_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
Al1 Al 0.55309(3) 0.94691(3) 0.80241(5) 0.0281(3) Uani 1 2 d S T P . .
Al2 Al 0.61854(3) 0.88146(3) 0.91017(6) 0.0269(3) Uani 1 2 d S T P . .
C1 C 0.2241(4) 0.7602(4) 0.3447(4) 0.073(3) Uani 0.5 1 d D . P . .
H1 H 0.235350 0.802663 0.338629 0.087 Uiso 0.5 1 d R U P . .
C2 C 0.1721(4) 0.7146(5) 0.4212(4) 0.080(3) Uani 0.5 1 d D U P . .
H2 H 0.152970 0.719969 0.465374 0.096 Uiso 0.5 1 calc R U P . .
C3 C 0.3161(3) 0.8866(3) 0.6023(4) 0.110(3) Uani 1 1 d . . . . .
H3 H 0.279141 0.900996 0.586060 0.132 Uiso 1 1 calc R U . . .
C4 C 0.3494(2) 0.9229(2) 0.6472(4) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.334715 0.960517 0.660913 0.121 Uiso 1 1 calc R U . . .
C5 C 0.40360(14) 0.90360(14) 0.6712(2) 0.0401(9) Uani 1 2 d S T P . .
C6 C 0.44188(13) 0.94188(13) 0.7197(2) 0.0354(8) Uani 1 2 d S T P . .
C7 C 0.4170(9) 0.7564(11) 0.8567(12) 0.322(10) Uani 1 1 d . U . . .
C8 C 0.4866(5) 0.7915(4) 0.8312(6) 0.163(4) Uani 1 1 d . U . . .
H8A H 0.520891 0.765185 0.839435 0.196 Uiso 1 1 d R U . . .
H8B H 0.485171 0.802805 0.780715 0.196 Uiso 1 1 d R U . . .
C9 C 0.4918(3) 0.8458(3) 0.8768(4) 0.107(2) Uani 1 1 d . . . . .
H9A H 0.456075 0.869990 0.868016 0.128 Uiso 1 1 d R U . . .
H9B H 0.492025 0.832420 0.926616 0.128 Uiso 1 1 d R U . . .
C10 C 0.64112(13) 0.85888(13) 0.7608(2) 0.0354(8) Uani 1 2 d S T P . .
C11 C 0.67369(14) 0.82631(14) 0.7017(2) 0.0445(11) Uani 1 2 d S T P . .
C12 C 0.6955(4) 0.7695(3) 0.7106(4) 0.062(2) Uani 0.5 1 d . . P . .
C13 C 0.6881(5) 0.8574(4) 0.6374(4) 0.068(2) Uani 0.5 1 d . . P . .
H13 H 0.679721 0.898461 0.634061 0.081 Uiso 0.5 1 calc R U P . .
C14 C 0.72514(18) 0.89477(19) 1.000000 0.0339(8) Uani 1 2 d S T P . .
C15 C 0.7896(2) 0.9140(2) 1.000000 0.0443(10) Uani 1 2 d S T P . .
C16 C 0.8215(2) 0.9202(4) 0.9385(3) 0.126(3) Uani 1 1 d . . . . .
H16 H 0.804529 0.909445 0.894503 0.151 Uiso 1 1 calc R U . . .
C17 C 0.8795(2) 0.9427(4) 0.9416(3) 0.133(4) Uani 1 1 d . . . . .
H17 H 0.899993 0.947638 0.898193 0.160 Uiso 1 1 calc R U . . .
Cl05 Cl 1.000000 1.000000 0.86840(12) 0.0630(5) Uani 1 4 d S T P . .
Cl06 Cl 0.35297(10) 0.69772(8) 0.500000 0.0837(5) Uani 1 2 d S T P . .
Fe1 Fe 0.28015(3) 0.78015(3) 0.500000 0.0502(3) Uani 1 4 d S T P . .
Fe2 Fe 1.000000 1.000000 1.000000 0.0444(4) Uani 1 8 d S T P . .
N1 N 0.23279(14) 0.73279(14) 0.4099(2) 0.0601(12) Uani 1 2 d S TU P . .
N2 N 0.33303(12) 0.83303(12) 0.58082(19) 0.0489(10) Uani 1 2 d S T P . .
N3 N 0.90741(18) 0.9575(2) 1.000000 0.0531(10) Uani 1 2 d S T P . .
O1 O 0.49148(10) 0.92060(10) 0.73787(11) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.60305(9) 0.89695(9) 0.74033(14) 0.0393(7) Uani 1 2 d S T P . .
O3 O 0.65431(9) 0.84569(9) 0.82403(14) 0.0365(6) Uani 1 2 d S T P . .
O4 O 0.54283(8) 0.88174(8) 0.86514(10) 0.0309(4) Uani 1 1 d . . . . .
O5 O 0.500000 1.000000 0.84501(18) 0.0284(7) Uani 1 4 d S T P . .
H5 H 0.500000 1.000000 0.891401 0.034 Uiso 1 4 d R U P . .
O6 O 0.59300(11) 0.90700(11) 1.000000 0.0272(7) Uani 1 4 d S T P . .
H6 H 0.565575 0.934430 1.000000 0.033 Uiso 1 4 d R U P . .
O7 O 0.70080(9) 0.88814(10) 0.93959(11) 0.0387(5) Uani 1 1 d . . . . .
H12 H 0.689(2) 0.741(2) 0.751(4) 0.037(17) Uiso 0.5 1 d D . P . .
O8 O 0.46520(12) 0.96520(12) 1.000000 0.0232(7) Uani 1 4 d GS T P . .
H8C H 0.489812 0.937927 1.016464 0.035 Uiso 0.25 1 d G U P . .
H8D H 0.456684 0.943692 0.961000 0.035 Uiso 0.25 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al2 2.8640(15) . ?
Al1 O1 1.907(2) . ?
Al1 O1 1.907(2) 15_775 ?
Al1 O2 1.944(3) . ?
Al1 O4 1.869(2) 15_775 ?
Al1 O4 1.869(2) . ?
Al1 O5 1.8422(18) . ?
Al2 O3 1.951(3) . ?
Al2 O4 1.874(2) . ?
Al2 O4 1.874(2) 15_775 ?
Al2 O6 1.8480(19) . ?
Al2 O7 1.909(2) . ?
Al2 O7 1.909(2) 15_775 ?
C1 C1 1.13(2) 16_565 ?
C1 H1 0.9797 . ?
C1 C12 1.374(10) 6_466 ?
C1 N1 1.367(9) . ?
C2 H2 0.9300 . ?
C2 C13 1.399(10) 12_656 ?
C2 N1 1.420(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(6) . ?
C3 N2 1.306(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(5) . ?
C5 C6 1.501(6) . ?
C6 O1 1.243(3) 16_565 ?
C6 O1 1.243(3) . ?
C7 C8 1.790(19) . ?
C8 H8A 0.9698 . ?
C8 H8B 0.9699 . ?
C8 C9 1.475(11) . ?
C9 H9A 0.9698 . ?
C9 H9B 0.9702 . ?
C9 O4 1.401(5) . ?
C10 C11 1.498(5) . ?
C10 O2 1.252(5) . ?
C10 O3 1.244(5) . ?
C11 C12 1.360(8) . ?
C11 C12 1.360(8) 15_775 ?
C11 C13 1.414(8) 15_775 ?
C11 C13 1.414(8) . ?
C12 C13 2.025(11) 15_775 ?
C12 H12 0.99(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.492(6) . ?
C14 O7 1.252(3) . ?
C14 O7 1.252(3) 10_557 ?
C15 C16 1.348(5) 10_557 ?
C15 C16 1.348(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9300 . ?
C17 N3 1.290(6) . ?
Cl05 Fe2 2.440(2) . ?
Cl06 Fe1 2.438(2) . ?
Fe1 N1 2.234(4) . ?
Fe1 N1 2.234(4) 10_556 ?
Fe1 N2 2.235(4) . ?
Fe1 N2 2.235(4) 10_556 ?
Fe2 N3 2.258(4) 9_777 ?
Fe2 N3 2.258(4) 3_755 ?
Fe2 N3 2.258(4) . ?
Fe2 N3 2.258(4) 11_577 ?
O5 H5 0.8602 . ?
O6 H6 0.8599 . ?
O8 H8C 0.87(5) 10_557 ?
O8 H8C 0.87(5) 16_565 ?
O8 H8C 0.8697 . ?
O8 H8C 0.87(2) 7_457 ?
O8 H8D 0.8865 . ?
O8 H8D 0.89(7) 7_457 ?
O8 H8D 0.89(4) 16_565 ?
O8 H8D 0.89(6) 10_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Al2 130.22(8) 15_775 . ?
O1 Al1 Al2 130.22(8) . . ?
O1 Al1 O1 92.53(15) . 15_775 ?
O1 Al1 O2 82.08(9) . . ?
O1 Al1 O2 82.08(9) 15_775 . ?
O2 Al1 Al2 80.56(9) . . ?
O4 Al1 Al2 40.16(6) . . ?
O4 Al1 Al2 40.16(6) 15_775 . ?
O4 Al1 O1 93.85(9) 15_775 15_775 ?
O4 Al1 O1 168.94(10) 15_775 . ?
O4 Al1 O1 168.94(10) . 15_775 ?
O4 Al1 O1 93.85(9) . . ?
O4 Al1 O2 89.86(10) . . ?
O4 Al1 O2 89.86(10) 15_775 . ?
O4 Al1 O4 78.50(12) . 15_775 ?
O5 Al1 Al2 110.37(11) . . ?
O5 Al1 O1 90.40(10) . . ?
O5 Al1 O1 90.39(10) . 15_775 ?
O5 Al1 O2 169.08(14) . . ?
O5 Al1 O4 98.58(10) . 15_775 ?
O5 Al1 O4 98.58(10) . . ?
O3 Al2 Al1 80.82(9) . . ?
O4 Al2 Al1 40.00(6) . . ?
O4 Al2 Al1 40.01(6) 15_775 . ?
O4 Al2 O3 90.03(9) . . ?
O4 Al2 O3 90.03(9) 15_775 . ?
O4 Al2 O4 78.21(12) 15_775 . ?
O4 Al2 O7 169.17(10) 15_775 15_775 ?
O4 Al2 O7 93.50(9) . 15_775 ?
O4 Al2 O7 93.50(9) 15_775 . ?
O4 Al2 O7 169.17(10) . . ?
O6 Al2 Al1 108.57(11) . . ?
O6 Al2 O3 170.61(14) . . ?
O6 Al2 O4 97.25(11) . . ?
O6 Al2 O4 97.25(10) . 15_775 ?
O6 Al2 O7 90.65(10) . 15_775 ?
O6 Al2 O7 90.65(10) . . ?
O7 Al2 Al1 130.08(7) . . ?
O7 Al2 Al1 130.09(7) 15_775 . ?
O7 Al2 O3 82.96(9) . . ?
O7 Al2 O3 82.96(9) 15_775 . ?
O7 Al2 O7 93.81(14) . 15_775 ?
C1 C1 H1 120.0 16_565 . ?
C1 C1 C12 89.3(6) 16_565 6_466 ?
C1 C1 N1 65.6(4) 16_565 . ?
C12 C1 H1 119.4 6_466 . ?
N1 C1 H1 119.6 . . ?
N1 C1 C12 120.8(6) . 6_466 ?
C13 C2 H2 121.7 12_656 . ?
C13 C2 N1 116.7(6) 12_656 . ?
N1 C2 H2 121.7 . . ?
C4 C3 H3 117.8 . . ?
N2 C3 H3 117.8 . . ?
N2 C3 C4 124.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C4 117.1(5) 16_565 . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 C6 121.4(2) 16_565 . ?
O1 C6 C5 116.62(19) 16_565 . ?
O1 C6 C5 116.62(19) . . ?
O1 C6 O1 126.8(4) 16_565 . ?
C7 C8 H8A 111.9 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 C7 105.7(11) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 110.2 . . ?
C8 C9 H9A 107.0 . . ?
C8 C9 H9B 107.3 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 C8 116.0(7) . . ?
O4 C9 H9A 108.6 . . ?
O4 C9 H9B 108.4 . . ?
O2 C10 C11 115.4(3) . . ?
O3 C10 C11 117.6(4) . . ?
O3 C10 O2 127.1(4) . . ?
C12 C11 C10 122.0(4) 15_775 . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 C12 47.7(8) 15_775 . ?
C12 C11 C13 93.8(6) . 15_775 ?
C12 C11 C13 118.3(5) 15_775 15_775 ?
C12 C11 C13 93.8(6) 15_775 . ?
C12 C11 C13 118.3(5) . . ?
C13 C11 C10 119.3(4) . . ?
C13 C11 C10 119.3(4) 15_775 . ?
C13 C11 C13 60.6(9) 15_775 . ?
C1 C12 C1 39.7(7) 6_566 11_566 ?
C1 C12 C13 92.6(5) 11_566 15_775 ?
C1 C12 C13 89.5(5) 6_566 15_775 ?
C1 C12 H12 127(4) 11_566 . ?
C1 C12 H12 109(4) 6_566 . ?
C11 C12 C1 121.2(6) . 6_566 ?
C11 C12 C1 98.3(5) . 11_566 ?
C11 C12 C13 44.1(4) . 15_775 ?
C11 C12 H12 130(4) . . ?
C13 C12 H12 136(3) 15_775 . ?
C2 C13 C2 42.6(8) 11_566 6_566 ?
C2 C13 C11 121.4(7) 11_566 . ?
C2 C13 H13 136.2 6_566 . ?
C2 C13 H13 119.3 11_566 . ?
C11 C13 C2 91.7(6) . 6_566 ?
C11 C13 H13 119.3 . . ?
O7 C14 C15 116.51(19) 10_557 . ?
O7 C14 C15 116.52(19) . . ?
O7 C14 O7 127.0(4) 10_557 . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 C14 122.1(3) 10_557 . ?
C16 C15 C16 115.5(5) 10_557 . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 117.5 . . ?
N3 C17 C16 124.9(5) . . ?
N3 C17 H17 117.5 . . ?
Cl06 Fe1 Cl06 172.92(9) 7_456 . ?
N1 Fe1 Cl06 87.65(3) 10_556 . ?
N1 Fe1 Cl06 87.65(3) 10_556 7_456 ?
N1 Fe1 Cl06 87.65(3) . 7_456 ?
N1 Fe1 Cl06 87.65(3) . . ?
N1 Fe1 N1 96.7(2) . 10_556 ?
N1 Fe1 N2 89.52(15) . 10_556 ?
N1 Fe1 N2 89.52(15) 10_556 . ?
N1 Fe1 N2 173.76(15) . . ?
N1 Fe1 N2 173.76(15) 10_556 10_556 ?
N2 Fe1 Cl06 92.63(3) . . ?
N2 Fe1 Cl06 92.63(3) . 7_456 ?
N2 Fe1 Cl06 92.63(3) 10_556 . ?
N2 Fe1 Cl06 92.63(3) 10_556 7_456 ?
N2 Fe1 N2 84.2(2) . 10_556 ?
Cl05 Fe2 Cl05 180.0 9_777 . ?
N3 Fe2 Cl05 90.0 . . ?
N3 Fe2 Cl05 90.0 9_777 . ?
N3 Fe2 Cl05 90.0 3_755 . ?
N3 Fe2 Cl05 90.0 9_777 9_777 ?
N3 Fe2 Cl05 90.0 11_577 . ?
N3 Fe2 Cl05 90.0 3_755 9_777 ?
N3 Fe2 Cl05 90.0 . 9_777 ?
N3 Fe2 Cl05 90.0 11_577 9_777 ?
N3 Fe2 N3 180.0 9_777 . ?
N3 Fe2 N3 90.001(1) 11_577 . ?
N3 Fe2 N3 90.000(1) 9_777 11_577 ?
N3 Fe2 N3 90.000(1) 9_777 3_755 ?
N3 Fe2 N3 180.0 11_577 3_755 ?
N3 Fe2 N3 89.999(1) 3_755 . ?
C1 N1 C1 48.9(8) 16_565 . ?
C1 N1 C2 97.1(5) 16_565 16_565 ?
C1 N1 C2 120.8(5) . 16_565 ?
C1 N1 C2 120.8(5) 16_565 . ?
C1 N1 C2 97.1(5) . . ?
C1 N1 Fe1 121.2(4) . . ?
C1 N1 Fe1 121.2(4) 16_565 . ?
C2 N1 C2 55.9(10) . 16_565 ?
C2 N1 Fe1 118.0(4) . . ?
C2 N1 Fe1 118.0(4) 16_565 . ?
C3 N2 C3 115.4(5) 16_565 . ?
C3 N2 Fe1 122.0(2) . . ?
C3 N2 Fe1 122.0(2) 16_565 . ?
C17 N3 C17 114.2(5) . 10_557 ?
C17 N3 Fe2 122.8(3) 10_557 . ?
C17 N3 Fe2 122.8(3) . . ?
C6 O1 Al1 133.4(2) . . ?
C10 O2 Al1 126.1(3) . . ?
C10 O3 Al2 125.5(3) . . ?
Al1 O4 Al2 99.84(9) . . ?
C9 O4 Al1 129.4(3) . . ?
C9 O4 Al2 130.7(3) . . ?
Al1 O5 Al1 129.2(2) . 2_675 ?
Al1 O5 H5 115.4 . . ?
Al1 O5 H5 115.4 2_675 . ?
Al2 O6 Al2 128.7(2) 10_557 . ?
Al2 O6 H6 115.7 10_557 . ?
Al2 O6 H6 115.7 . . ?
C14 O7 Al2 132.6(2) . . ?
H8C O8 H8C 41.1 . 10_557 ?
H8C O8 H8C 174.5 10_557 16_565 ?
H8C O8 H8C 138.5 . 16_565 ?
H8C O8 H8C 174.5 . 7_457 ?
H8C O8 H8C 138.5 10_557 7_457 ?
H8C O8 H8C 41.1 7_457 16_565 ?
H8C O8 H8D 92.6 7_457 7_457 ?
H8C O8 H8D 84.4 16_565 10_557 ?
H8C O8 H8D 118.4 10_557 7_457 ?
H8C O8 H8D 58.2 16_565 7_457 ?
H8C O8 H8D 84.4 . 7_457 ?
H8C O8 H8D 84.4 10_557 16_565 ?
H8C O8 H8D 92.6 . . ?
H8C O8 H8D 118.4 7_457 10_557 ?
H8C O8 H8D 118.4 . 16_565 ?
H8C O8 H8D 58.2 . 10_557 ?
H8C O8 H8D 58.2 7_457 16_565 ?
H8C O8 H8D 92.6 16_565 16_565 ?
H8C O8 H8D 92.6 10_557 10_557 ?
H8D O8 H8C 84.4 . 7_457 ?
H8D O8 H8C 118.4 . 16_565 ?
H8D O8 H8C 58.2 . 10_557 ?
H8D O8 H8D 26.6 . 16_565 ?
H8D O8 H8D 115.9 10_557 16_565 ?
H8D O8 H8D 26.5 10_557 7_457 ?
H8D O8 H8D 109.3 . 10_557 ?
H8D O8 H8D 109.3 7_457 16_565 ?
H8D O8 H8D 115.9 . 7_457 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Al2 O4 C9 -177.3(5) . . . . ?
Al1 Al2 O6 Al2 180.000(1) . . . 10_557 ?
Al2 Al1 O4 C9 177.3(5) . . . . ?
Al2 Al1 O5 Al1 180.000(1) . . . 2_675 ?
C1 C1 N1 C2 -70.8(6) 16_565 . . 16_565 ?
C1 C1 N1 C2 -125.1(5) 16_565 . . . ?
C1 C1 N1 Fe1 106.0(4) 16_565 . . . ?
C3 C4 C5 C4 2.1(13) . . . 16_565 ?
C3 C4 C5 C6 179.5(6) . . . . ?
C4 C3 N2 C3 -3.2(14) . . . 16_565 ?
C4 C3 N2 Fe1 -174.4(6) . . . . ?
C4 C5 C6 O1 -1.5(7) 16_565 . . . ?
C4 C5 C6 O1 1.5(7) . . . 16_565 ?
C4 C5 C6 O1 -178.7(5) . . . . ?
C4 C5 C6 O1 178.7(5) 16_565 . . 16_565 ?
C5 C6 O1 Al1 -174.7(3) . . . . ?
C7 C8 C9 O4 -178.6(9) . . . . ?
C8 C9 O4 Al1 90.5(7) . . . . ?
C8 C9 O4 Al2 -93.0(7) . . . . ?
C10 C11 C12 C1 -146.5(4) . . . 11_566 ?
C10 C11 C12 C1 178.6(7) . . . 6_566 ?
C10 C11 C12 C13 128.4(5) . . . 15_775 ?
C10 C11 C13 C2 -175.4(8) . . . 11_566 ?
C10 C11 C13 C2 -143.0(3) . . . 6_566 ?
C11 C10 O2 Al1 180.000(1) . . . . ?
C11 C10 O3 Al2 180.000(2) . . . . ?
C12 C1 N1 C1 73.4(9) 6_466 . . 16_565 ?
C12 C1 N1 C2 -51.7(10) 6_466 . . . ?
C12 C1 N1 C2 2.6(13) 6_466 . . 16_565 ?
C12 C1 N1 Fe1 179.4(7) 6_466 . . . ?
C12 C11 C12 C1 -40.5(5) 15_775 . . 11_566 ?
C12 C11 C12 C1 -75.3(9) 15_775 . . 6_566 ?
C12 C11 C12 C13 -125.6(4) 15_775 . . 15_775 ?
C12 C11 C13 C2 86.7(5) 15_775 . . 6_566 ?
C12 C11 C13 C2 11.3(13) . . . 11_566 ?
C12 C11 C13 C2 54.3(10) 15_775 . . 11_566 ?
C12 C11 C13 C2 43.7(7) . . . 6_566 ?
C13 C2 N1 C1 -0.4(13) 12_656 . . 16_565 ?
C13 C2 N1 C1 45.4(10) 12_656 . . . ?
C13 C2 N1 C2 -77.1(10) 12_656 . . 16_565 ?
C13 C2 N1 Fe1 176.5(7) 12_656 . . . ?
C13 C11 C12 C1 85.1(6) 15_775 . . 11_566 ?
C13 C11 C12 C1 -8.2(12) . . . 6_566 ?
C13 C11 C12 C1 50.3(10) 15_775 . . 6_566 ?
C13 C11 C12 C1 26.6(8) . . . 11_566 ?
C13 C11 C12 C13 -58.5(9) . . . 15_775 ?
C13 C11 C13 C2 -33.8(5) 15_775 . . 6_566 ?
C13 C11 C13 C2 -66.2(11) 15_775 . . 11_566 ?
C14 C15 C16 C17 174.9(7) . . . . ?
C15 C14 O7 Al2 -164.6(3) . . . . ?
C15 C16 C17 N3 1.8(14) . . . . ?
C16 C15 C16 C17 -11.7(15) 10_557 . . . ?
C16 C17 N3 C17 8.1(16) . . . 10_557 ?
C16 C17 N3 Fe2 -175.7(7) . . . . ?
N2 C3 C4 C5 0.6(13) . . . . ?
O1 Al1 O4 Al2 32.4(6) 15_775 . . . ?
O1 Al1 O4 Al2 157.49(10) . . . . ?
O1 Al1 O4 C9 -25.2(5) . . . . ?
O1 Al1 O4 C9 -150.3(7) 15_775 . . . ?
O1 Al1 O5 Al1 46.27(8) 15_775 . . 2_675 ?
O1 Al1 O5 Al1 -46.27(8) . . . 2_675 ?
O1 C6 O1 Al1 5.1(7) 16_565 . . . ?
O2 Al1 O4 Al2 75.43(9) . . . . ?
O2 Al1 O4 C9 -107.2(5) . . . . ?
O2 Al1 O5 Al1 0.000(8) . . . 2_675 ?
O2 C10 C11 C12 -151.5(5) . . . . ?
O2 C10 C11 C12 151.5(5) . . . 15_775 ?
O2 C10 C11 C13 35.4(5) . . . . ?
O2 C10 C11 C13 -35.4(5) . . . 15_775 ?
O2 C10 O3 Al2 0.000(3) . . . . ?
O3 Al2 O4 Al1 -75.60(9) . . . . ?
O3 Al2 O4 C9 107.1(5) . . . . ?
O3 C10 C11 C12 28.5(5) . . . . ?
O3 C10 C11 C12 -28.5(5) . . . 15_775 ?
O3 C10 C11 C13 144.6(5) . . . 15_775 ?
O3 C10 C11 C13 -144.6(5) . . . . ?
O3 C10 O2 Al1 0.000(4) . . . . ?
O4 Al1 O4 Al2 -14.45(12) 15_775 . . . ?
O4 Al1 O4 C9 162.9(5) 15_775 . . . ?
O4 Al1 O5 Al1 -140.22(6) . . . 2_675 ?
O4 Al1 O5 Al1 140.22(6) 15_775 . . 2_675 ?
O4 Al2 O4 Al1 14.42(12) 15_775 . . . ?
O4 Al2 O4 C9 -162.9(5) 15_775 . . . ?
O4 Al2 O6 Al2 -140.52(6) 15_775 . . 10_557 ?
O4 Al2 O6 Al2 140.52(6) . . . 10_557 ?
O5 Al1 O4 Al2 -111.53(10) . . . . ?
O5 Al1 O4 C9 65.8(5) . . . . ?
O6 Al2 O4 Al1 110.35(10) . . . . ?
O6 Al2 O4 C9 -66.9(5) . . . . ?
O7 Al2 O4 Al1 -158.55(10) 15_775 . . . ?
O7 Al2 O4 Al1 -26.2(6) . . . . ?
O7 Al2 O4 C9 24.2(5) 15_775 . . . ?
O7 Al2 O4 C9 156.6(7) . . . . ?
O7 Al2 O6 Al2 -46.91(7) . . . 10_557 ?
O7 Al2 O6 Al2 46.91(7) 15_775 . . 10_557 ?
O7 C14 C15 C16 -177.2(6) . . . 10_557 ?
O7 C14 C15 C16 -4.1(8) . . . . ?
O7 C14 C15 C16 4.1(8) 10_557 . . 10_557 ?
O7 C14 C15 C16 177.2(6) 10_557 . . . ?
O7 C14 O7 Al2 13.8(7) 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 -0.224 -0.791 -0.403 4127.5 563.9 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.757
# start Validation Reply Form
_vrf_PLAT260_AlOC-151            
;
PROBLEM: Large Average Ueq of Residue Including        C7      0.387 Check 
RESPONSE:These alerts are generated because there is a large
amount of disorder in the structure
;
# 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-150
_audit_block_doi                 10.5517/ccdc.csd.cc2bc8ff
_database_code_depnum_ccdc_archive 'CCDC 2155784'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         'C104 H128 Al8 Cl4 Fe2 N24 O36, 1.75(H8 O4)'
_chemical_formula_sum            'C104 H142 Al8 Cl4 Fe2 N24 O43'
_chemical_formula_weight         2885.75
_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 0.0181 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'
Fe Fe -1.1336 3.1974 '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           125
_space_group_name_H-M_alt        'P 4/n b m'
_space_group_name_Hall           '-P 4a 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z'
'y-1/2, x-1/2, z'

_cell_length_a                   27.5493(2)
_cell_length_b                   27.5493(2)
_cell_length_c                   12.87900(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9774.70(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.7060
_cell_measurement_theta_min      2.2550
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78188
_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            'metallic light orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3004
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            30845
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.023
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  80.00   0.50    0.11    --   47.01-107.00 118.00   72
  2  ω    -26.00  27.00   0.50    0.11    --   47.01 -19.00 -90.00  106
  3  ω    -11.00  27.00   0.50    0.11    --   47.01 -19.00-150.00   76
  4  ω     52.00  78.00   0.50    0.70    --  106.05 -92.00-152.00   52
  5  ω   -173.00 -94.00   0.50    0.70    -- -104.50 -36.00 -29.00  158
  6  ω   -102.00 -74.00   0.50    0.11    --  -47.01-125.00 -90.00   56
  7  ω   -105.00 -43.00   0.50    0.70    -- -104.50  92.00 -39.00  124
  8  ω    -66.00 -34.00   0.50    0.70    -- -104.50  61.00-120.00   64
  9  ω    -60.00 -35.00   0.50    0.70    -- -104.50  61.00-150.00   50
 10  ω    -62.00 -33.00   0.50    0.70    -- -104.50  61.00 -30.00   58
 11  ω    -59.00 -34.00   0.50    0.70    -- -104.50  61.00  30.00   50
 12  ω    -88.00 -44.00   0.50    0.70    -- -104.50  77.00 150.00   88
 13  ω    -68.00 -43.00   0.50    0.70    -- -104.50  61.00 150.00   50
;
_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      0.0529932000
_diffrn_orient_matrix_UB_12      0.0053566000
_diffrn_orient_matrix_UB_13      -0.0365176000
_diffrn_orient_matrix_UB_21      -0.0114845000
_diffrn_orient_matrix_UB_22      0.0511141000
_diffrn_orient_matrix_UB_23      -0.0417784000
_diffrn_orient_matrix_UB_31      0.0137015000
_diffrn_orient_matrix_UB_32      0.0220284000
_diffrn_orient_matrix_UB_33      0.1059630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga 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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4219
_reflns_number_total             5141
_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 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         1.439
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.429
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5BA,H5BB,H5A} of C5, All C(H,H) groups, All N(H,H)
  groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups, {H8A,H8B,H8C} of C8, {H16A,H16B,H16C} of C16
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C1(0.6) H1(0.6) C2(0.6) H2(0.5) H5BA(0.5) H5BB(0.5) H5A(0.5)
 C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
 C15(0.4) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.4) H17(0.4) C18(0.5)
 H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) N1(0.5) H7D(0.25) H7C(0.25)
 O6(0.125) H6A(0.125) H6B(0.125) N0AA(0.5) H0AA(0.5) H0AB(0.5) H0AD(0.5)
4.a Riding coordinates:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), O3(H3), O7(H7D,H7C), O6(H6A,H6B),
 O0AA(H0AC,H0AD)
4.b Rotating group:
 N3(H3A,H3B)
4.c Secondary CH2 refined with riding coordinates:
 C5(H5BA,H5BB), C7(H7A,H7B), C18(H18A,H18B), C19(H19A,H19B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5A), C6(H6), C11(H11), C13(H13), C14(H14), C17(H17)
4.e X=CH2 refined with riding coordinates:
 N0AA(H0AA,H0AB)
;
_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
Al1 Al 0.38612(3) 0.30144(3) 0.50728(6) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.6089(4) 0.2857(6) 0.4864(12) 0.109(4) Uani 0.6 1 d . U P A 1
H1 H 0.627100 0.314329 0.499841 0.131 Uiso 0.6 1 calc R U P A 1
C2 C 0.5590(4) 0.2875(5) 0.4954(10) 0.085(3) Uani 0.6 1 d . U P A 1
H2 H 0.544025 0.318537 0.498405 0.102 Uiso 0.5 1 calc R U P A 1
C3 C 0.5316(2) 0.250000 0.500000 0.087(3) Uani 1 2 d S TU P . .
C4 C 0.47732(17) 0.250000 0.500000 0.0446(11) Uani 1 2 d S T P A .
C5 C 0.3667(3) 0.24208(17) 0.6966(3) 0.0768(15) Uani 1 1 d . . . . .
H5BA H 0.347776 0.211897 0.706905 0.092 Uiso 0.5 1 calc R U P B 2
H5BB H 0.346446 0.269838 0.719180 0.092 Uiso 0.5 1 calc R U P B 2
H5A H 0.333788 0.248220 0.714462 0.092 Uiso 0.5 1 calc R U P C 1
C6 C 0.3971(6) 0.2291(6) 0.7774(11) 0.087(4) Uani 0.5 1 d . U P D 1
H6 H 0.431239 0.233020 0.770843 0.104 Uiso 0.5 1 calc R U P D 1
C7 C 0.3760(7) 0.2088(6) 0.8753(10) 0.108(4) Uani 0.5 1 d . U P D 1
H7A H 0.359088 0.235248 0.912857 0.129 Uiso 0.5 1 calc R U P D 1
H7B H 0.351417 0.184070 0.856793 0.129 Uiso 0.5 1 calc R U P D 1
C8 C 0.4116(10) 0.1869(8) 0.9447(15) 0.160(7) Uani 0.5 1 d . U P D 1
H8A H 0.435502 0.168466 0.904376 0.240 Uiso 0.5 1 d R U P D 1
H8B H 0.394802 0.164966 0.992726 0.240 Uiso 0.5 1 d R U P D 1
H8C H 0.428182 0.212356 0.984286 0.240 Uiso 0.5 1 d R U P D 1
C9 C 0.38408(10) 0.38456(10) 0.6391(3) 0.0332(7) Uani 1 1 d . . . . .
C10 C 0.40707(11) 0.41232(10) 0.7236(3) 0.0376(7) Uani 1 1 d . . . . .
C11 C 0.43686(15) 0.38842(12) 0.7929(3) 0.0522(9) Uani 1 1 d . . . . .
H11 H 0.441438 0.354363 0.786828 0.063 Uiso 1 1 calc R U . . .
C12 C 0.40062(12) 0.46259(12) 0.7353(3) 0.0484(8) Uani 1 1 d . . . . .
C13 C 0.45992(17) 0.41357(13) 0.8706(3) 0.0599(11) Uani 1 1 d . . . . .
H13 H 0.479521 0.396059 0.918375 0.072 Uiso 1 1 calc R U . . .
C14 C 0.42666(13) 0.48494(12) 0.8172(3) 0.0471(8) Uani 1 1 d . . . . .
H14 H 0.422833 0.518949 0.826234 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5545(4) 0.2941(5) 0.5603(13) 0.069(3) Uani 0.4 1 d . U P A 2
C16 C 0.4582(13) 0.2101(13) 0.934(3) 0.234(13) Uani 0.5 1 d . U P D 2
H16A H 0.487881 0.222265 0.900862 0.351 Uiso 0.5 1 d R U P D 2
H16B H 0.460031 0.174725 0.940132 0.351 Uiso 0.5 1 d R U P D 2
H16C H 0.454931 0.224515 1.003092 0.351 Uiso 0.5 1 d R U P D 2
C17 C 0.6053(6) 0.2927(7) 0.5664(18) 0.105(5) Uani 0.4 1 d . U P A 2
H17 H 0.621826 0.320769 0.590378 0.126 Uiso 0.4 1 calc R U P A 2
C18 C 0.4153(8) 0.2222(9) 0.8642(15) 0.147(6) Uani 0.5 1 d . U P D 2
H18A H 0.395954 0.192035 0.858863 0.176 Uiso 0.5 1 calc R U P D 2
H18B H 0.395131 0.245542 0.903805 0.176 Uiso 0.5 1 calc R U P D 2
C19 C 0.4181(7) 0.2400(7) 0.7679(15) 0.099(5) Uani 0.5 1 d . U P D 2
H19A H 0.442123 0.220271 0.729238 0.118 Uiso 0.5 1 calc R U P D 2
H19B H 0.431212 0.273348 0.772460 0.118 Uiso 0.5 1 calc R U P D 2
Cl1 Cl 0.43492(9) 0.56508(9) 1.00695(13) 0.0987(9) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 1.000000 0.0509(4) Uani 1 4 d S T P . .
N1 N 0.6319(4) 0.2533(5) 0.5397(11) 0.105(4) Uani 0.5 1 d . U P . .
N3 N 0.37277(17) 0.49159(12) 0.6723(4) 0.0844(14) Uani 1 1 d . . . . .
H3A H 0.350161 0.473843 0.641275 0.101 Uiso 1 1 d R U . . .
H3B H 0.358209 0.514512 0.709597 0.101 Uiso 1 1 d R U . . .
N4 N 0.45596(11) 0.46184(10) 0.8820(2) 0.0427(7) Uani 1 1 d . . . . .
O1 O 0.45658(8) 0.29031(9) 0.50745(15) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.37870(7) 0.24722(6) 0.59147(15) 0.0279(5) Uani 1 1 d . . . . .
O3 O 0.32276(7) 0.32276(7) 0.500000 0.0255(6) Uani 1 2 d S T P . .
H3 H 0.300166 0.300170 0.500000 0.031 Uiso 1 2 d R U P . .
O4 O 0.39935(7) 0.34230(7) 0.62262(16) 0.0374(5) Uani 1 1 d . . . . .
O5 O 0.35096(7) 0.40550(7) 0.58800(17) 0.0374(5) Uani 1 1 d . . . . .
O7 O 0.250000 0.250000 0.5925(3) 0.0187(7) Uani 1 4 d S T P . .
H7D H 0.273090 0.271540 0.591491 0.028 Uiso 0.25 1 d R U P . .
H7C H 0.257240 0.230130 0.542381 0.028 Uiso 0.25 1 d R U P . .
O6 O 0.5923(6) 0.4077(6) 0.7769(18) 0.091(6) Uani 0.25 2 d S TU P E 2
H6A H 0.613894 0.386110 0.760127 0.137 Uiso 0.25 2 d R U P E 2
H6B H 0.579824 0.420180 0.720787 0.137 Uiso 0.25 2 d R U P E 2
N0AA N 0.5355(5) 0.3342(5) 0.5840(14) 0.159(6) Uani 0.5 1 d . U P A 2
H0AA H 0.553948 0.358749 0.602586 0.191 Uiso 0.5 1 calc R U P A 2
H0AB H 0.503755 0.337588 0.581865 0.191 Uiso 0.5 1 calc R U P A 2
O0AA O 0.39484(8) 0.60516(8) 0.6965(3) 0.0532(10) Uani 1 2 d S T P . .
H0AC H 0.396460 0.603540 0.763867 0.080 Uiso 1 2 d R U P . .
H0AD H 0.369310 0.621760 0.679487 0.080 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al1 2.8405(16) 6_556 ?
Al1 O1 1.965(2) . ?
Al1 O2 1.859(2) 6_556 ?
Al1 O2 1.8570(19) . ?
Al1 O3 1.8442(14) . ?
Al1 O4 1.899(2) . ?
Al1 O5 1.911(2) 7_556 ?
C1 H1 0.9500 . ?
C1 C2 1.381(17) . ?
C1 N1 1.293(18) 6_556 ?
C2 H2 0.9500 . ?
C2 C3 1.281(12) . ?
C3 C4 1.494(8) . ?
C3 C15 1.574(14) 6_556 ?
C3 C15 1.574(14) . ?
C4 O1 1.252(3) . ?
C4 O1 1.253(3) 6_556 ?
C5 H5BA 0.9900 . ?
C5 H5BB 0.9900 . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(16) . ?
C5 C19 1.689(18) . ?
C5 O2 1.401(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.50(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.46(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9802 . ?
C9 C10 1.473(4) . ?
C9 O4 1.256(3) . ?
C9 O5 1.264(3) . ?
C10 C11 1.379(5) . ?
C10 C12 1.404(4) . ?
C11 H11 0.9500 . ?
C11 C13 1.373(5) . ?
C12 C14 1.416(4) . ?
C12 N3 1.373(5) . ?
C13 H13 0.9500 . ?
C13 N4 1.342(5) . ?
C14 H14 0.9500 . ?
C14 N4 1.324(5) . ?
C15 C17 1.40(2) . ?
C15 N0AA 1.261(19) . ?
C16 H16A 0.9807 . ?
C16 H16B 0.9793 . ?
C16 H16C 0.9798 . ?
C16 C18 1.52(3) . ?
C17 H17 0.9500 . ?
C17 N1 1.35(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.34(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
Cl1 Fe1 2.537(3) . ?
Fe1 N4 2.211(3) . ?
Fe1 N4 2.211(3) 9_667 ?
Fe1 N4 2.211(3) 7_557 ?
Fe1 N4 2.211(3) 15_665 ?
N3 H3A 0.8873 . ?
N3 H3B 0.8887 . ?
O3 H3 0.8800 . ?
O7 H7D 0.8700 . ?
O7 H7D 0.8699 4 ?
O7 H7D 0.8699 3 ?
O7 H7D 0.8699 2 ?
O7 H7C 0.8694 3 ?
O7 H7C 0.8694 4 ?
O7 H7C 0.8694 . ?
O7 H7C 0.8694 2 ?
O6 H6A 0.8699 . ?
O6 H6B 0.8702 . ?
N0AA H0AA 0.8800 . ?
N0AA H0AB 0.8800 . ?
O0AA H0AC 0.8701 . ?
O0AA H0AD 0.8670 15_665 ?
O0AA H0AD 0.8670 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 Al1 81.04(8) . 6_556 ?
O2 Al1 Al1 40.12(6) 6_556 6_556 ?
O2 Al1 Al1 40.18(6) . 6_556 ?
O2 Al1 O1 89.82(10) 6_556 . ?
O2 Al1 O1 89.00(9) . . ?
O2 Al1 O2 78.88(10) . 6_556 ?
O2 Al1 O4 169.60(9) 6_556 . ?
O2 Al1 O4 92.36(9) . . ?
O2 Al1 O5 168.49(10) . 7_556 ?
O2 Al1 O5 96.10(9) 6_556 7_556 ?
O3 Al1 Al1 108.32(8) . 6_556 ?
O3 Al1 O1 169.98(11) . . ?
O3 Al1 O2 95.20(9) . 6_556 ?
O3 Al1 O2 100.46(10) . . ?
O3 Al1 O4 91.88(8) . . ?
O3 Al1 O5 90.26(9) . 7_556 ?
O4 Al1 Al1 130.02(8) . 6_556 ?
O4 Al1 O1 84.38(10) . . ?
O4 Al1 O5 91.46(10) . 7_556 ?
O5 Al1 Al1 132.06(8) 7_556 6_556 ?
O5 Al1 O1 80.57(9) 7_556 . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 6_556 . ?
N1 C1 C2 122.6(13) 6_556 . ?
C1 C2 H2 117.9 . . ?
C3 C2 C1 124.2(12) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 C2 107.7(12) 6_556 . ?
C2 C3 C4 126.1(6) 6_556 . ?
C2 C3 C4 126.1(6) . . ?
C2 C3 C15 111.2(8) . 6_556 ?
C2 C3 C15 33.3(6) 6_556 6_556 ?
C4 C3 C15 113.7(5) . . ?
C4 C3 C15 113.7(5) . 6_556 ?
O1 C4 C3 117.1(2) . . ?
O1 C4 C3 117.1(2) 6_556 . ?
O1 C4 O1 125.7(4) . 6_556 ?
H5BA C5 H5BB 108.3 . . ?
C6 C5 H5A 116.2 . . ?
C6 C5 O2 127.6(9) . . ?
C19 C5 H5BA 109.8 . . ?
C19 C5 H5BB 109.8 . . ?
O2 C5 H5BA 109.8 . . ?
O2 C5 H5BB 109.8 . . ?
O2 C5 H5A 116.2 . . ?
O2 C5 C19 109.3(8) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(14) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.2(17) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 108.9 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 117.5(2) . . ?
O4 C9 O5 125.2(3) . . ?
O5 C9 C10 117.3(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C12 118.5(3) . . ?
C12 C10 C9 122.4(3) . . ?
C10 C11 H11 119.8 . . ?
C13 C11 C10 120.4(3) . . ?
C13 C11 H11 119.8 . . ?
C10 C12 C14 116.4(3) . . ?
N3 C12 C10 125.6(3) . . ?
N3 C12 C14 118.0(3) . . ?
C11 C13 H13 118.6 . . ?
N4 C13 C11 122.8(3) . . ?
N4 C13 H13 118.6 . . ?
C12 C14 H14 117.7 . . ?
N4 C14 C12 124.7(3) . . ?
N4 C14 H14 117.7 . . ?
C17 C15 C3 114.1(13) . . ?
N0AA C15 C3 128.9(11) . . ?
N0AA C15 C17 115.2(13) . . ?
H16A C16 H16B 109.4 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.5 . . ?
C18 C16 H16A 108.5 . . ?
C18 C16 H16B 107.9 . . ?
C18 C16 H16C 112.1 . . ?
C15 C17 H17 118.4 . . ?
N1 C17 C15 123.3(16) . . ?
N1 C17 H17 118.4 . . ?
C16 C18 H18A 105.9 . . ?
C16 C18 H18B 105.9 . . ?
H18A C18 H18B 106.2 . . ?
C19 C18 C16 126(3) . . ?
C19 C18 H18A 105.9 . . ?
C19 C18 H18B 105.9 . . ?
C5 C19 H19A 107.8 . . ?
C5 C19 H19B 107.8 . . ?
C18 C19 C5 117.9(16) . . ?
C18 C19 H19A 107.8 . . ?
C18 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
Cl1 Fe1 Cl1 180.0 9_667 . ?
N4 Fe1 Cl1 88.43(8) 7_557 9_667 ?
N4 Fe1 Cl1 91.57(8) 7_557 . ?
N4 Fe1 Cl1 91.57(8) 9_667 . ?
N4 Fe1 Cl1 91.58(8) . 9_667 ?
N4 Fe1 Cl1 88.43(8) 15_665 . ?
N4 Fe1 Cl1 88.42(8) . . ?
N4 Fe1 Cl1 88.43(8) 9_667 9_667 ?
N4 Fe1 Cl1 91.57(8) 15_665 9_667 ?
N4 Fe1 N4 92.82(14) 15_665 . ?
N4 Fe1 N4 180.0 9_667 . ?
N4 Fe1 N4 92.82(14) 9_667 7_557 ?
N4 Fe1 N4 87.18(15) 9_667 15_665 ?
N4 Fe1 N4 87.18(15) 7_557 . ?
N4 Fe1 N4 180.00(13) 15_665 7_557 ?
C12 N3 H3A 109.8 . . ?
C12 N3 H3B 110.3 . . ?
H3A N3 H3B 108.6 . . ?
C13 N4 Fe1 120.1(2) . . ?
C14 N4 C13 117.2(3) . . ?
C14 N4 Fe1 122.6(2) . . ?
C4 O1 Al1 126.1(2) . . ?
Al1 O2 Al1 99.70(10) . 6_556 ?
C5 O2 Al1 127.9(2) . 6_556 ?
C5 O2 Al1 132.2(2) . . ?
Al1 O3 Al1 127.26(15) . 7_556 ?
Al1 O3 H3 116.4 7_556 . ?
Al1 O3 H3 116.4 . . ?
C9 O4 Al1 128.14(19) . . ?
C9 O5 Al1 136.22(19) . 7_556 ?
H7D O7 H7D 90.0 . 3 ?
H7D O7 H7D 178.3 . 2 ?
H7D O7 H7D 90.0 2 4 ?
H7D O7 H7D 90.0 2 3 ?
H7D O7 H7D 90.0 . 4 ?
H7D O7 H7D 178.3 3 4 ?
H7D O7 H7C 74.2 . 2 ?
H7D O7 H7C 127.3 . 4 ?
H7D O7 H7C 104.5 3 3 ?
H7D O7 H7C 104.5 2 2 ?
H7D O7 H7C 74.2 3 4 ?
H7D O7 H7C 104.5 . . ?
H7D O7 H7C 74.2 4 3 ?
H7D O7 H7C 127.3 4 2 ?
H7D O7 H7C 51.1 2 4 ?
H7D O7 H7C 51.1 . 3 ?
H7D O7 H7C 104.5 4 4 ?
H7D O7 H7C 127.3 2 3 ?
H7D O7 H7C 51.1 3 2 ?
H7C O7 H7D 127.3 . 3 ?
H7C O7 H7D 51.1 . 4 ?
H7C O7 H7D 74.2 . 2 ?
H7C O7 H7C 56.6 2 3 ?
H7C O7 H7C 84.1 . 2 ?
H7C O7 H7C 56.6 . 3 ?
H7C O7 H7C 84.1 3 4 ?
H7C O7 H7C 56.6 . 4 ?
H7C O7 H7C 56.6 2 4 ?
H6A O6 H6B 109.5 . . ?
C15 N0AA H0AA 120.0 . . ?
C15 N0AA H0AB 120.0 . . ?
H0AA N0AA H0AB 120.0 . . ?
H0AC O0AA H0AD 108.7 . . ?
H0AC O0AA H0AD 108.7 . 15_665 ?
H0AD O0AA H0AD 23.2 . 15_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Al1 O2 C5 -174.8(5) 6_556 . . . ?
Al1 Al1 O3 Al1 -173.59(5) 6_556 . . 7_556 ?
Al1 Al1 O4 C9 -153.5(2) 6_556 . . . ?
C1 C2 C3 C2 6.0(10) . . . 6_556 ?
C1 C2 C3 C4 -174.0(10) . . . . ?
C2 C3 C4 O1 171.8(7) 6_556 . . . ?
C2 C3 C4 O1 -8.2(7) . . . . ?
C2 C3 C4 O1 -8.2(7) 6_556 . . 6_556 ?
C2 C3 C4 O1 171.8(7) . . . 6_556 ?
C3 C4 O1 Al1 178.97(9) . . . . ?
C3 C15 C17 N1 -11(3) . . . . ?
C4 C3 C15 C17 176.1(13) . . . . ?
C4 C3 C15 N0AA -20(2) . . . . ?
C5 C6 C7 C8 167.2(14) . . . . ?
C6 C5 O2 Al1 79.6(10) . . . 6_556 ?
C6 C5 O2 Al1 -106.9(9) . . . . ?
C9 C10 C11 C13 178.1(4) . . . . ?
C9 C10 C12 C14 -177.2(3) . . . . ?
C9 C10 C12 N3 0.5(6) . . . . ?
C10 C9 O4 Al1 -168.1(2) . . . . ?
C10 C9 O5 Al1 -165.6(2) . . . 7_556 ?
C10 C11 C13 N4 -1.7(7) . . . . ?
C10 C12 C14 N4 -0.1(6) . . . . ?
C11 C10 C12 C14 1.5(5) . . . . ?
C11 C10 C12 N3 179.2(4) . . . . ?
C11 C13 N4 C14 3.0(6) . . . . ?
C11 C13 N4 Fe1 -174.1(3) . . . . ?
C12 C10 C11 C13 -0.7(6) . . . . ?
C12 C14 N4 C13 -2.1(5) . . . . ?
C12 C14 N4 Fe1 174.9(3) . . . . ?
C15 C3 C4 O1 27.7(7) . . . . ?
C15 C3 C4 O1 -152.3(7) 6_556 . . . ?
C15 C3 C4 O1 -152.3(7) . . . 6_556 ?
C15 C3 C4 O1 27.7(7) 6_556 . . 6_556 ?
C15 C3 C15 C17 -3.9(13) 6_556 . . . ?
C15 C3 C15 N0AA 160(2) 6_556 . . . ?
C16 C18 C19 C5 170(2) . . . . ?
C19 C5 O2 Al1 -92.5(8) . . . . ?
C19 C5 O2 Al1 94.0(8) . . . 6_556 ?
N1 C1 C2 C3 15(2) 6_556 . . . ?
N3 C12 C14 N4 -178.0(4) . . . . ?
O1 Al1 O2 Al1 -77.24(10) . . . 6_556 ?
O1 Al1 O2 C5 108.0(4) . . . . ?
O1 Al1 O3 Al1 -14.9(4) . . . 7_556 ?
O1 Al1 O4 C9 133.2(3) . . . . ?
O1 C4 O1 Al1 -1.03(9) 6_556 . . . ?
O2 Al1 O2 Al1 12.77(13) 6_556 . . 6_556 ?
O2 Al1 O2 C5 -162.0(4) 6_556 . . . ?
O2 Al1 O3 Al1 -134.73(6) 6_556 . . 7_556 ?
O2 Al1 O3 Al1 145.64(7) . . . 7_556 ?
O2 Al1 O4 C9 -170.4(5) 6_556 . . . ?
O2 Al1 O4 C9 -138.0(3) . . . . ?
O2 C5 C6 C7 -158.8(10) . . . . ?
O2 C5 C19 C18 -162.1(17) . . . . ?
O3 Al1 O2 Al1 106.07(9) . . . 6_556 ?
O3 Al1 O2 C5 -68.7(4) . . . . ?
O3 Al1 O4 C9 -37.5(3) . . . . ?
O4 Al1 O2 Al1 -161.58(10) . . . 6_556 ?
O4 Al1 O2 C5 23.6(4) . . . . ?
O4 Al1 O3 Al1 52.89(7) . . . 7_556 ?
O4 C9 C10 C11 -12.5(5) . . . . ?
O4 C9 C10 C12 166.2(3) . . . . ?
O4 C9 O5 Al1 15.5(5) . . . 7_556 ?
O5 Al1 O2 Al1 -52.3(5) 7_556 . . 6_556 ?
O5 Al1 O2 C5 132.9(6) 7_556 . . . ?
O5 Al1 O3 Al1 -38.58(7) 7_556 . . 7_556 ?
O5 Al1 O4 C9 52.8(3) 7_556 . . . ?
O5 C9 C10 C11 168.5(3) . . . . ?
O5 C9 C10 C12 -12.8(5) . . . . ?
O5 C9 O4 Al1 10.8(5) . . . . ?
N0AA C15 C17 N1 -177.2(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 0.500 158.8 28.3 ?
2 -0.250 0.250 -0.321 1187.4 350.4 ?
3 0.000 0.500 0.500 158.8 28.3 ?
4 0.250 0.750 -0.406 1187.4 350.4 ?
5 0.250 0.250 0.000 91.1 6.0 ?
6 0.500 0.000 0.500 158.8 28.3 ?
7 0.500 0.500 0.500 158.8 28.3 ?
8 0.750 0.750 0.000 91.1 6.2 ?

_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.725

# start Validation Reply Form
_vrf_PLAT420_AlOC-150            
;
PROBLEM: D-H Without Acceptor        O0AA     --H0AC     .     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.
;
_vrf_PLAT220_AlOC-150            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio
RESPONSE:These alerts are generated because there is a large
amount of disorder in the structure
;
# 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-152
_audit_block_doi                 10.5517/ccdc.csd.cc2bjkk0
_database_code_depnum_ccdc_archive 'CCDC 2160872'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         'C108 H132 Al8 Cl7 Co3 N8 O38, 0.5(Cl2), 2(O)'
_chemical_formula_sum            'C108 H132 Al8 Cl7 Co3 N8 O38'
_chemical_formula_weight         2791.0556
_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 0.0137 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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   21.9955(2)
_cell_length_b                   21.9955(2)
_cell_length_c                   18.3985(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8901.23(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22799
_cell_measurement_temperature    110.01(10)
_cell_measurement_theta_max      60.7090
_cell_measurement_theta_min      2.1100
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35955
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.670
_diffrn_reflns_theta_min         2.088
_diffrn_ambient_temperature      110.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 137.00   0.50    3.00    --   72.03 127.00  83.00   94
  2  ω     -1.00  26.00   0.50    3.00    --   72.03 -21.00  63.00   54
  3  ω     -2.00  26.00   0.50    3.00    --   72.03 -38.00 -30.00   56
  4  ω     36.00  70.00   0.50    0.11    --   -1.72  57.00  30.00   68
  5  ω    -60.00  -9.00   0.50    3.00    --  -75.46  57.00   0.00  102
  6  ω    -26.00   0.00   0.50    3.00    --  -75.46  19.00 -60.00   52
  7  ω    -39.00  -5.00   0.50    3.00    --  -75.46  38.00 -90.00   68
  8  ω    -39.00  -9.00   0.50    3.00    --  -75.46  38.00-180.00   60
  9  ω    -24.00   1.00   0.50    3.00    --  -75.46  21.00-129.00   50
 10  ω    -34.00  -5.00   0.50    3.00    --  -75.46 104.00   5.00   58
 11  ω    -90.00 -42.00   0.50    3.00    --  -75.46 104.00   5.00   96
;
_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                4981
_reflns_number_total             5379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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         1.908
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.074
_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)+(0.1922P)²+9.1804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H00C,H00D} of C00X, {H00A,H00B} of C00O, All O(H) groups
 At 1.5 times of:
  {H3A,H3B} of C3
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Fixed Sof: Cl07(0.125) C00Q(0.5) H00Q(0.5) C00R(0.5) H00R(0.5) C00T(0.5)
 H00T(0.5) C00U(0.5) H00U(0.5) C00V(0.5) H00V(0.5) C00Y(0.5) H00Y(0.5) C8(0.5)
 H8(0.5) C9(0.5) H9(0.5) C12(0.5) H12(0.5) C16(0.5) H16(0.5) C4(0.5) H4(0.5)
 C15(0.5) H15(0.5) O2(0.25)
4.a Riding coordinates:
 O08(H08), O009(H009), C3(H3A,H3B)
4.b Ternary CH refined with riding coordinates:
 C00Y(H00Y), C15(H15)
4.c Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00X(H00C,H00D)
4.d Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C8(H8), C9(H9),
 C12(H12), C16(H16), C4(H4)
;
_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
Co01 Co 0.21992(2) 0.71992(2) 0.000000 0.0320(3) Uani 1 4 d S T P C .
Co02 Co 0.500000 0.500000 0.500000 0.0447(4) Uani 1 8 d S T P . .
Al03 Al 0.38068(3) 0.88068(3) 0.40971(5) 0.0171(3) Uani 1 2 d S T P . .
Al04 Al 0.44661(3) 0.94661(3) 0.30190(5) 0.0176(3) Uani 1 2 d S T P . .
Cl05 Cl 0.500000 0.500000 0.36449(15) 0.0579(5) Uani 1 4 d S T P . .
Cl06 Cl 0.14607(9) 0.80316(8) 0.000000 0.0656(5) Uani 1 2 d S T P . .
Cl07 Cl 0.53652(9) 0.96348(9) 0.500000 0.0274(5) Uani 0.5 4 d S T P . .
O08 O 0.500000 1.000000 0.34548(18) 0.0175(7) Uani 1 4 d S T P . .
H08 H 0.500000 1.000000 0.392216 0.021 Uiso 1 4 d R U P . .
O009 O 0.40630(11) 0.90630(11) 0.500000 0.0171(7) Uani 1 4 d S T P . .
H009 H 0.433944 0.933940 0.500000 0.020 Uiso 1 4 d R U P . .
O00A O 0.45674(8) 0.88104(8) 0.36475(10) 0.0194(4) Uani 1 1 d . . . . .
O00B O 0.34440(8) 0.84440(8) 0.32342(13) 0.0241(6) Uani 1 2 d S T P . .
O00C O 0.41950(10) 1.00860(10) 0.23735(10) 0.0293(5) Uani 1 1 d . . . . .
O00D O 0.39645(9) 0.89645(9) 0.23888(14) 0.0262(6) Uani 1 2 d S T P . .
O00E O 0.38761(10) 0.79799(9) 0.43918(10) 0.0268(4) Uani 1 1 d . . . . .
N00F N 0.33169(11) 1.16831(11) 0.07914(18) 0.0313(8) Uani 1 2 d S T P . .
N00G N 0.26607(12) 0.76607(12) 0.08709(19) 0.0378(9) Uani 1 2 d S T P . .
C00H C 0.44083(12) 1.05917(12) 0.21965(19) 0.0219(7) Uani 1 2 d S T P D .
C00I C 0.35796(12) 0.85796(12) 0.25933(19) 0.0232(7) Uani 1 2 d S T P A .
C00J C 0.46159(19) 0.59121(17) 0.500000 0.0329(10) Uani 1 2 d S T P . .
C00K C 0.39536(17) 0.77362(16) 0.500000 0.0210(7) Uani 1 2 d S T P B .
C00L C 0.40226(13) 1.09774(13) 0.17108(19) 0.0252(8) Uani 1 2 d S T P . .
C00M C 0.4166(2) 0.70915(18) 0.500000 0.0285(8) Uani 1 2 d S T P . .
C00N C 0.32522(13) 0.82522(13) 0.2000(2) 0.0284(8) Uani 1 2 d S T P . .
C00O C 0.5078(2) 0.8438(3) 0.3761(3) 0.0749(16) Uani 1 1 d . . . . .
H00A H 0.507802 0.830730 0.426429 0.090 Uiso 1 1 calc R U . . .
H00B H 0.544038 0.868028 0.368464 0.090 Uiso 1 1 calc R U . . .
C00Q C 0.3571(3) 0.8099(4) 0.1359(3) 0.0388(15) Uani 0.5 1 d . . P A 2
H00Q H 0.397983 0.819762 0.130299 0.047 Uiso 0.5 1 calc R U P A 2
C00R C 0.4054(4) 0.6722(3) 0.5610(3) 0.0365(15) Uani 0.5 1 d . . P B 2
H00R H 0.382512 0.686557 0.599839 0.044 Uiso 0.5 1 calc R U P B 2
C00T C 0.3067(4) 0.7665(3) 0.2074(3) 0.0387(14) Uani 0.5 1 d . . P A 1
H00T H 0.312212 0.746010 0.251132 0.046 Uiso 0.5 1 calc R U P A 1
C00U C 0.2378(3) 0.7793(4) 0.1486(3) 0.0429(17) Uani 0.5 1 d . . P C 1
H00U H 0.196771 0.769714 0.152758 0.051 Uiso 0.5 1 calc R U P C 1
C00V C 0.3255(3) 0.7797(4) 0.0814(3) 0.0402(16) Uani 0.5 1 d . . P A 2
H00V H 0.346148 0.768552 0.039390 0.048 Uiso 0.5 1 calc R U P A 2
C00X C 0.5117(5) 0.7878(3) 0.3281(5) 0.136(4) Uani 1 1 d . . . . .
H00C H 0.509827 0.799585 0.277396 0.163 Uiso 1 1 calc R U . . .
H00D H 0.477853 0.760871 0.338232 0.163 Uiso 1 1 calc R U . . .
C00Y C 0.4524(6) 0.6871(4) 0.5516(5) 0.062(3) Uani 0.5 1 d . . P B 1
H00Y H 0.479714 0.716643 0.574530 0.074 Uiso 0.5 1 calc R U P B 1
C8 C 0.3575(4) 1.0715(3) 0.1299(5) 0.0363(15) Uani 0.5 1 d . . P D 1
H8 H 0.350044 1.029922 0.132865 0.044 Uiso 0.5 1 calc R U P D 1
C9 C 0.3401(3) 1.0886(4) 0.1654(5) 0.046(2) Uani 0.5 1 d . . P D 2
H9 H 0.321033 1.058305 0.192385 0.055 Uiso 0.5 1 calc R U P D 2
C12 C 0.3069(3) 1.1252(5) 0.1191(5) 0.048(2) Uani 0.5 1 d . . P D 2
H12 H 0.265140 1.119161 0.115983 0.058 Uiso 0.5 1 calc R U P D 2
C16 C 0.3239(4) 1.1077(3) 0.0839(5) 0.0379(15) Uani 0.5 1 d . . P D 1
H16 H 0.294422 1.089521 0.054896 0.045 Uiso 0.5 1 calc R U P D 1
C4 C 0.4297(4) 0.6133(3) 0.5617(4) 0.0395(16) Uani 0.5 1 d . . P B 2
H4 H 0.424990 0.588800 0.602507 0.047 Uiso 0.5 1 calc R U P B 2
C15 C 0.4755(5) 0.6280(4) 0.5449(6) 0.067(3) Uani 0.5 1 d . . P B 1
H15 H 0.515359 0.621511 0.567355 0.080 Uiso 0.5 1 calc R U P B 1
C3 C 0.5726(9) 0.7545(8) 0.3436(12) 0.278(12) Uani 1 1 d . . . . .
H3A H 0.605359 0.783232 0.340001 0.417 Uiso 1 1 d R U . . .
H3B H 0.571579 0.737822 0.391801 0.417 Uiso 1 1 d R U . . .
O2 O 0.4560(12) 0.8196(12) 0.000000 0.162(8) Uani 0.5 2 d S TU P . .


_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
Co01 Cl06 2.448(2) . ?
Co01 Cl06 2.448(2) 7_455 ?
Co01 N00F 2.167(3) 11_465 ?
Co01 N00F 2.167(3) 4_465 ?
Co01 N00G 2.151(3) . ?
Co01 N00G 2.151(3) 10 ?
Co02 Cl05 2.493(3) 9_666 ?
Co02 Cl05 2.493(3) . ?
Co02 C00J 2.177(4) . ?
Co02 C00J 2.177(4) 3_655 ?
Co02 C00J 2.177(4) 11_566 ?
Co02 C00J 2.177(4) 9_666 ?
Al03 Al04 2.8529(14) . ?
Al03 O009 1.8426(18) . ?
Al03 O00A 1.866(2) 16_565 ?
Al03 O00A 1.866(2) . ?
Al03 O00B 1.948(3) . ?
Al03 O00E 1.904(2) 16_565 ?
Al03 O00E 1.904(2) . ?
Al04 O08 1.8443(18) . ?
Al04 O00A 1.8619(19) . ?
Al04 O00A 1.862(2) 16_565 ?
Al04 O00C 1.904(2) . ?
Al04 O00C 1.904(2) 16_565 ?
Al04 O00D 1.944(3) . ?
Cl07 Cl07 2.272(6) 9_676 ?
O08 H08 0.8599 . ?
O009 H009 0.8597 . ?
O00A C00O 1.405(5) . ?
O00B C00I 1.252(5) . ?
O00C C00H 1.250(3) . ?
O00D C00I 1.255(5) . ?
O00E C00K 1.252(3) . ?
N00F C12 1.318(8) . ?
N00F C12 1.318(8) 15_775 ?
N00F C16 1.347(8) . ?
N00F C16 1.347(8) 15_775 ?
N00G C00U 1.324(7) . ?
N00G C00U 1.324(7) 16_565 ?
N00G C00V 1.345(7) 16_565 ?
N00G C00V 1.345(7) . ?
C00H C00L 1.496(5) . ?
C00I C00N 1.493(5) . ?
C00J C4 1.420(7) . ?
C00J C4 1.420(7) 10_556 ?
C00J C15 1.196(9) . ?
C00J C15 1.196(9) 10_556 ?
C00K C00M 1.493(5) . ?
C00L C8 1.370(7) . ?
C00L C8 1.370(7) 15_775 ?
C00L C9 1.386(8) . ?
C00L C9 1.386(8) 15_775 ?
C00M C00R 1.407(6) 10_556 ?
C00M C00R 1.407(6) . ?
C00M C00Y 1.325(8) . ?
C00M C00Y 1.325(8) 10_556 ?
C00N C00Q 1.413(7) . ?
C00N C00Q 1.413(7) 16_565 ?
C00N C00T 1.361(7) . ?
C00N C00T 1.361(7) 16_565 ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C00X 1.517(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 2.004(10) 16_565 ?
C00Q C00V 1.389(8) . ?
C00R H00R 0.9300 . ?
C00R C4 1.401(8) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.390(8) 16_565 ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9700 . ?
C00X C3 1.552(16) . ?
C00Y C00Y 1.899(19) 10_556 ?
C00Y H00Y 0.9800 . ?
C00Y C15 1.402(10) . ?
C8 H8 0.9300 . ?
C8 C16 1.378(10) . ?
C9 H9 0.9300 . ?
C9 C12 1.381(10) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C15 C15 1.65(2) 10_556 ?
C15 H15 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl06 Co01 Cl06 173.15(8) 7_455 . ?
N00F Co01 Cl06 92.54(3) 11_465 . ?
N00F Co01 Cl06 92.54(3) 4_465 . ?
N00F Co01 Cl06 92.54(3) 11_465 7_455 ?
N00F Co01 Cl06 92.54(3) 4_465 7_455 ?
N00F Co01 N00F 84.42(18) 11_465 4_465 ?
N00G Co01 Cl06 87.71(3) 10 7_455 ?
N00G Co01 Cl06 87.72(3) 10 . ?
N00G Co01 Cl06 87.72(3) . . ?
N00G Co01 Cl06 87.71(3) . 7_455 ?
N00G Co01 N00F 89.65(13) 10 11_465 ?
N00G Co01 N00F 174.07(14) 10 4_465 ?
N00G Co01 N00F 89.65(13) . 4_465 ?
N00G Co01 N00F 174.07(14) . 11_465 ?
N00G Co01 N00G 96.3(2) 10 . ?
Cl05 Co02 Cl05 180.0 9_666 . ?
C00J Co02 Cl05 90.0 . . ?
C00J Co02 Cl05 90.0 3_655 . ?
C00J Co02 Cl05 90.0 . 9_666 ?
C00J Co02 Cl05 90.0 9_666 . ?
C00J Co02 Cl05 90.0 3_655 9_666 ?
C00J Co02 Cl05 90.0 11_566 9_666 ?
C00J Co02 Cl05 90.0 11_566 . ?
C00J Co02 Cl05 90.0 9_666 9_666 ?
C00J Co02 C00J 90.0 11_566 9_666 ?
C00J Co02 C00J 90.0 3_655 9_666 ?
C00J Co02 C00J 90.0 11_566 . ?
C00J Co02 C00J 90.0 3_655 . ?
C00J Co02 C00J 180.0 9_666 . ?
C00J Co02 C00J 180.0(2) 11_566 3_655 ?
O009 Al03 Al04 108.42(11) . . ?
O009 Al03 O00A 97.13(10) . . ?
O009 Al03 O00A 97.14(10) . 16_565 ?
O009 Al03 O00B 170.22(14) . . ?
O009 Al03 O00E 90.62(9) . 16_565 ?
O009 Al03 O00E 90.62(9) . . ?
O00A Al03 Al04 40.01(6) 16_565 . ?
O00A Al03 Al04 40.02(6) . . ?
O00A Al03 O00A 78.23(11) . 16_565 ?
O00A Al03 O00B 90.44(9) 16_565 . ?
O00A Al03 O00B 90.44(9) . . ?
O00A Al03 O00E 93.35(8) . . ?
O00A Al03 O00E 169.16(9) . 16_565 ?
O00A Al03 O00E 93.35(8) 16_565 16_565 ?
O00A Al03 O00E 169.16(9) 16_565 . ?
O00B Al03 Al04 81.36(9) . . ?
O00E Al03 Al04 130.00(7) . . ?
O00E Al03 Al04 130.00(7) 16_565 . ?
O00E Al03 O00B 82.74(9) 16_565 . ?
O00E Al03 O00B 82.74(9) . . ?
O00E Al03 O00E 94.12(14) . 16_565 ?
O08 Al04 Al03 110.19(10) . . ?
O08 Al04 O00A 98.46(10) . 16_565 ?
O08 Al04 O00A 98.46(10) . . ?
O08 Al04 O00C 90.83(10) . 16_565 ?
O08 Al04 O00C 90.83(10) . . ?
O08 Al04 O00D 169.15(14) . . ?
O00A Al04 Al03 40.13(6) 16_565 . ?
O00A Al04 Al03 40.13(6) . . ?
O00A Al04 O00A 78.45(11) 16_565 . ?
O00A Al04 O00C 93.39(9) 16_565 . ?
O00A Al04 O00C 93.39(9) . 16_565 ?
O00A Al04 O00C 168.40(10) . . ?
O00A Al04 O00C 168.40(10) 16_565 16_565 ?
O00A Al04 O00D 89.93(9) 16_565 . ?
O00A Al04 O00D 89.93(9) . . ?
O00C Al04 Al03 129.68(7) . . ?
O00C Al04 Al03 129.68(7) 16_565 . ?
O00C Al04 O00C 93.40(15) 16_565 . ?
O00C Al04 O00D 81.76(9) . . ?
O00C Al04 O00D 81.76(9) 16_565 . ?
O00D Al04 Al03 80.67(9) . . ?
Al04 O08 Al04 128.5(2) 2_675 . ?
Al04 O08 H08 115.8 . . ?
Al04 O08 H08 115.8 2_675 . ?
Al03 O009 Al03 128.7(2) 10_556 . ?
Al03 O009 H009 115.6 10_556 . ?
Al03 O009 H009 115.6 . . ?
Al04 O00A Al03 99.86(8) . . ?
C00O O00A Al03 130.4(3) . . ?
C00O O00A Al04 129.7(3) . . ?
C00I O00B Al03 124.9(2) . . ?
C00H O00C Al04 133.0(2) . . ?
C00I O00D Al04 125.9(2) . . ?
C00K O00E Al03 132.4(2) . . ?
C12 N00F C12 106.5(8) . 15_775 ?
C16 N00F Co01 119.7(3) 15_775 3_665 ?
C16 N00F Co01 119.7(3) . 3_665 ?
C16 N00F C16 104.4(7) . 15_775 ?
C00U N00G Co01 121.3(3) . . ?
C00U N00G Co01 121.3(3) 16_565 . ?
C00U N00G C00U 58.3(8) 16_565 . ?
C00U N00G C00V 118.3(4) 16_565 16_565 ?
C00U N00G C00V 87.6(5) . 16_565 ?
C00V N00G Co01 120.4(3) . . ?
C00V N00G Co01 120.4(3) 16_565 . ?
C00V N00G C00V 63.9(7) 16_565 . ?
O00C C00H O00C 126.9(3) . 15_775 ?
O00C C00H C00L 116.56(17) 15_775 . ?
O00C C00H C00L 116.56(17) . . ?
O00B C00I O00D 127.1(3) . . ?
O00B C00I C00N 117.3(3) . . ?
O00D C00I C00N 115.5(3) . . ?
C4 C00J Co02 120.5(3) 10_556 . ?
C4 C00J Co02 120.5(3) . . ?
C4 C00J C4 106.2(7) 10_556 . ?
C15 C00J Co02 121.6(4) . . ?
C15 C00J Co02 121.6(4) 10_556 . ?
C15 C00J C4 48.9(7) 10_556 10_556 ?
C15 C00J C4 116.5(5) . 10_556 ?
C15 C00J C15 87.4(12) . 10_556 ?
O00E C00K O00E 126.6(3) . 10_556 ?
O00E C00K C00M 116.68(17) . . ?
O00E C00K C00M 116.68(17) 10_556 . ?
C8 C00L C00H 119.9(3) 15_775 . ?
C8 C00L C00H 119.9(3) . . ?
C8 C00L C8 107.5(7) 15_775 . ?
C8 C00L C9 35.8(5) 15_775 15_775 ?
C8 C00L C9 118.6(4) . 15_775 ?
C9 C00L C00H 121.5(3) . . ?
C9 C00L C00H 121.5(3) 15_775 . ?
C9 C00L C9 106.3(8) 15_775 . ?
C00R C00M C00K 119.6(3) . . ?
C00R C00M C00K 119.6(3) 10_556 . ?
C00Y C00M C00K 122.2(4) . . ?
C00Y C00M C00K 122.2(4) 10_556 . ?
C00Y C00M C00R 117.7(5) . 10_556 ?
C00Y C00M C00R 47.2(6) 10_556 10_556 ?
C00Y C00M C00Y 91.6(10) 10_556 . ?
C00Q C00N C00I 119.1(4) . . ?
C00Q C00N C00I 119.1(4) 16_565 . ?
C00Q C00N C00Q 62.6(7) 16_565 . ?
C00T C00N C00I 121.9(4) . . ?
C00T C00N C00I 121.9(4) 16_565 . ?
C00T C00N C00Q 90.4(5) 16_565 16_565 ?
C00T C00N C00Q 119.0(4) . 16_565 ?
C00T C00N C00T 54.6(7) 16_565 . ?
O00A C00O H00A 108.4 . . ?
O00A C00O H00B 108.4 . . ?
O00A C00O C00X 115.7(6) . . ?
H00A C00O H00B 107.4 . . ?
C00X C00O H00A 108.4 . . ?
C00X C00O H00B 108.4 . . ?
C00N C00Q H00Q 121.1 . . ?
C00N C00Q C00V 87.4(4) . 16_565 ?
C00V C00Q C00N 117.8(5) . . ?
C00V C00Q H00Q 121.1 . . ?
C00V C00Q H00Q 136.6 16_565 . ?
C00V C00Q C00V 45.2(6) . 16_565 ?
C00M C00R H00R 120.8 . . ?
C4 C00R C00M 118.4(5) . . ?
C4 C00R H00R 120.8 . . ?
C00N C00T H00T 120.6 . . ?
C00N C00T C00U 118.8(5) . 16_565 ?
C00U C00T H00T 120.6 16_565 . ?
N00G C00U C00T 123.2(6) . 16_565 ?
N00G C00U H00U 118.4 . . ?
C00T C00U H00U 118.4 16_565 . ?
N00G C00V C00Q 122.5(6) . . ?
N00G C00V H00V 118.7 . . ?
C00Q C00V H00V 118.7 . . ?
C00O C00X H00C 109.9 . . ?
C00O C00X H00D 109.9 . . ?
C00O C00X C3 109.0(11) . . ?
H00C C00X H00D 108.3 . . ?
C3 C00X H00C 109.9 . . ?
C3 C00X H00D 109.9 . . ?
C00M C00Y C00Y 44.2(5) . 10_556 ?
C00M C00Y H00Y 115.5 . . ?
C00M C00Y C15 119.4(7) . . ?
C00Y C00Y H00Y 115.5 10_556 . ?
C15 C00Y C00Y 85.0(6) . 10_556 ?
C15 C00Y H00Y 115.5 . . ?
C00L C8 H8 120.6 . . ?
C00L C8 C16 118.8(6) . . ?
C16 C8 H8 120.6 . . ?
C00L C9 H9 120.6 . . ?
C12 C9 C00L 118.9(6) . . ?
C12 C9 H9 120.6 . . ?
N00F C12 C9 123.0(7) . . ?
N00F C12 H12 118.5 . . ?
C9 C12 H12 118.5 . . ?
N00F C16 C8 123.0(6) . . ?
N00F C16 H16 118.5 . . ?
C8 C16 H16 118.5 . . ?
C00J C4 H4 120.1 . . ?
C00R C4 C00J 119.8(5) . . ?
C00R C4 H4 120.1 . . ?
C00J C15 C00Y 126.6(7) . . ?
C00J C15 C15 46.3(6) . 10_556 ?
C00J C15 H15 114.9 . . ?
C00Y C15 C15 95.0(6) . 10_556 ?
C00Y C15 H15 114.9 . . ?
C15 C15 H15 114.9 10_556 . ?
C00X C3 H3A 109.0 . . ?
C00X C3 H3B 109.2 . . ?
H3A C3 H3B 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
Co01 N00F C12 C9 174.6(9) 3_665 . . . ?
Co01 N00F C16 C8 176.1(7) 3_665 . . . ?
Co01 N00G C00U C00T 177.2(6) . . . 16_565 ?
Co01 N00G C00V C00Q 179.4(6) . . . . ?
Co02 C00J C4 C00R 179.8(6) . . . . ?
Co02 C00J C15 C00Y -177.9(11) . . . . ?
Co02 C00J C15 C15 126.0(9) . . . 10_556 ?
Al03 Al04 O08 Al04 180.000(0) . . . 2_675 ?
Al03 Al04 O00A C00O -178.5(4) . . . . ?
Al03 O00A C00O C00X 92.1(6) . . . . ?
Al03 O00B C00I O00D 0.000(2) . . . . ?
Al03 O00B C00I C00N 180.000(1) . . . . ?
Al03 O00E C00K O00E 16.8(6) . . . 10_556 ?
Al03 O00E C00K C00M -162.5(3) . . . . ?
Al04 Al03 O009 Al03 180.000(1) . . . 10_556 ?
Al04 Al03 O00A C00O 178.5(5) . . . . ?
Al04 O00A C00O C00X -89.8(6) . . . . ?
Al04 O00C C00H O00C 6.6(7) . . . 15_775 ?
Al04 O00C C00H C00L -174.6(2) . . . . ?
Al04 O00D C00I O00B 0.000(2) . . . . ?
Al04 O00D C00I C00N 180.000(1) . . . . ?
O08 Al04 O00A Al03 111.40(9) . . . . ?
O08 Al04 O00A C00O -67.1(4) . . . . ?
O009 Al03 O00A Al04 -110.25(10) . . . . ?
O009 Al03 O00A C00O 68.3(4) . . . . ?
O00A Al03 O009 Al03 -140.52(6) . . . 10_556 ?
O00A Al03 O009 Al03 140.52(6) 16_565 . . 10_556 ?
O00A Al03 O00A Al04 -14.41(12) 16_565 . . . ?
O00A Al03 O00A C00O 164.1(4) 16_565 . . . ?
O00A Al04 O08 Al04 -140.26(6) 16_565 . . 2_675 ?
O00A Al04 O08 Al04 140.26(6) . . . 2_675 ?
O00A Al04 O00A Al03 14.43(12) 16_565 . . . ?
O00A Al04 O00A C00O -164.1(4) 16_565 . . . ?
O00A C00O C00X C3 175.9(10) . . . . ?
O00B Al03 O00A Al04 75.95(9) . . . . ?
O00B Al03 O00A C00O -105.5(4) . . . . ?
O00B C00I C00N C00Q 143.5(4) . . . 16_565 ?
O00B C00I C00N C00Q -143.5(4) . . . . ?
O00B C00I C00N C00T -32.7(4) . . . . ?
O00B C00I C00N C00T 32.7(4) . . . 16_565 ?
O00C Al04 O08 Al04 -46.71(7) . . . 2_675 ?
O00C Al04 O08 Al04 46.71(7) 16_565 . . 2_675 ?
O00C Al04 O00A Al03 -31.5(5) . . . . ?
O00C Al04 O00A Al03 -157.25(10) 16_565 . . . ?
O00C Al04 O00A C00O 150.0(6) . . . . ?
O00C Al04 O00A C00O 24.2(4) 16_565 . . . ?
O00C C00H C00L C8 -21.0(7) . . . . ?
O00C C00H C00L C8 21.0(7) 15_775 . . 15_775 ?
O00C C00H C00L C8 -157.9(6) . . . 15_775 ?
O00C C00H C00L C8 157.9(6) 15_775 . . . ?
O00C C00H C00L C9 160.3(7) . . . 15_775 ?
O00C C00H C00L C9 20.8(8) . . . . ?
O00C C00H C00L C9 -160.3(7) 15_775 . . . ?
O00C C00H C00L C9 -20.8(8) 15_775 . . 15_775 ?
O00D Al04 O08 Al04 0.000(3) . . . 2_675 ?
O00D Al04 O00A Al03 -75.51(9) . . . . ?
O00D Al04 O00A C00O 106.0(4) . . . . ?
O00D C00I C00N C00Q 36.5(4) . . . . ?
O00D C00I C00N C00Q -36.5(4) . . . 16_565 ?
O00D C00I C00N C00T 147.3(4) . . . . ?
O00D C00I C00N C00T -147.3(4) . . . 16_565 ?
O00E Al03 O009 Al03 47.06(7) 16_565 . . 10_556 ?
O00E Al03 O009 Al03 -47.06(7) . . . 10_556 ?
O00E Al03 O00A Al04 25.2(6) 16_565 . . . ?
O00E Al03 O00A Al04 158.70(10) . . . . ?
O00E Al03 O00A C00O -156.3(6) 16_565 . . . ?
O00E Al03 O00A C00O -22.8(4) . . . . ?
O00E C00K C00M C00R -23.8(6) . . . 10_556 ?
O00E C00K C00M C00R -156.8(5) . . . . ?
O00E C00K C00M C00R 156.8(5) 10_556 . . 10_556 ?
O00E C00K C00M C00R 23.8(6) 10_556 . . . ?
O00E C00K C00M C00Y 147.6(8) . . . . ?
O00E C00K C00M C00Y 31.8(9) . . . 10_556 ?
O00E C00K C00M C00Y -147.6(8) 10_556 . . 10_556 ?
O00E C00K C00M C00Y -31.8(9) 10_556 . . . ?
C00H C00L C8 C16 -178.0(7) . . . . ?
C00H C00L C9 C12 -179.3(8) . . . . ?
C00I C00N C00Q C00V -144.9(3) . . . 16_565 ?
C00I C00N C00Q C00V -179.7(6) . . . . ?
C00I C00N C00T C00U -176.7(6) . . . 16_565 ?
C00K C00M C00R C4 -175.4(6) . . . . ?
C00K C00M C00Y C00Y -130.4(10) . . . 10_556 ?
C00K C00M C00Y C15 -173.9(9) . . . . ?
C00L C8 C16 N00F -2.0(14) . . . . ?
C00L C9 C12 N00F 0.7(17) . . . . ?
C00M C00R C4 C00J -3.7(12) . . . . ?
C00M C00Y C15 C00J -8(2) . . . . ?
C00M C00Y C15 C15 28.9(11) . . . 10_556 ?
C00N C00Q C00V N00G 1.5(12) . . . . ?
C00Q C00N C00Q C00V -35.2(4) 16_565 . . 16_565 ?
C00Q C00N C00Q C00V -70.0(8) 16_565 . . . ?
C00R C00M C00R C4 46.0(11) 10_556 . . . ?
C00T C00N C00T C00U 74.6(8) 16_565 . . 16_565 ?
C00U N00G C00U C00T 67.4(9) 16_565 . . 16_565 ?
C00V N00G C00V C00Q 68.0(9) 16_565 . . . ?
C00V C00Q C00V N00G -51.9(7) 16_565 . . . ?
C00Y C00M C00Y C15 -43.6(16) 10_556 . . . ?
C00Y C00Y C15 C00J -37.1(13) 10_556 . . . ?
C00Y C00Y C15 C15 -0.001(4) 10_556 . . 10_556 ?
C8 C00L C8 C16 -36.5(13) 15_775 . . . ?
C9 C00L C9 C12 36.0(15) 15_775 . . . ?
C12 N00F C12 C9 -37.5(17) 15_775 . . . ?
C16 N00F C16 C8 38.8(14) 15_775 . . . ?
C4 C00J C4 C00R -38.7(12) 10_556 . . . ?
C15 C00J C15 C00Y 56.1(18) 10_556 . . . ?

# 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
;
_vrf_PLAT043_AlOC-152            
;
PROBLEM:  Calculated and Reported Mol. Weight Differ by ..     128.40 Check    
RESPONSE: this mistake was caused by the disorder behaviour.
;
# start Validation Reply Form
_vrf_PLAT049_AlOC-152            
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9935 Check 
RESPONSE: Three dimensional metal-organic framework strucrure may 
have density less than 1.0g cm-1 because of empty voids. In this case
 the calculated density is based on the model without disorder solvent 
molecules (DMF,H2O) in the void.
;
_vrf_PLAT220_AlOC-152            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT602_AlOC-152            
;
PROBLEM:  Solvent Accessible VOID(S) in Structure ........          ! Check    
RESPONSE:This is expected in the porous MOF
;
####################################################################### 
# 
# 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-155
_audit_block_doi                 10.5517/ccdc.csd.cc2bc8dd
_database_code_depnum_ccdc_archive 'CCDC 2155783'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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 H64 Al8 Cl18 Fe3 N12 O36, 0.5(Cl2)'
_chemical_formula_sum            'C104 H112 Al8 Cl19 Fe3 N12 O36'
_chemical_formula_weight         3162.99
_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 0.0137 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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.1208(2)
_cell_length_b                   22.1208(2)
_cell_length_c                   18.5119(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9058.42(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14387
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.4510
_cell_measurement_theta_min      2.1690
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.532
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58511
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3226
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32144
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.634
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  68.00   0.50    0.37    --   -1.25  57.00   0.00  166
  2  ω   -107.00 -15.00   0.50    1.48    --  -75.09 108.00  49.00  184
  3  ω    -31.00  -5.00   0.50    0.37    --   -1.25 -50.00  35.00   52
  4  ω   -108.00 -83.00   0.50    1.48    --  -75.09 -50.00  35.00   50
  5  ω   -146.00-112.00   0.50    1.48    --  -75.09 -50.00  35.00   68
  6  ω   -141.00 -80.00   0.50    1.48    --  -75.09-125.00-150.00  122
  7  ω   -125.00 -88.00   0.50    1.48    --  -75.09 -99.00 -90.00   74
  8  ω   -137.00-107.00   0.50    1.48    --  -75.09 -99.00-180.00   60
;
_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      -0.0118202000
_diffrn_orient_matrix_UB_12      -0.0070286000
_diffrn_orient_matrix_UB_13      -0.0704192000
_diffrn_orient_matrix_UB_21      0.0350493000
_diffrn_orient_matrix_UB_22      -0.0493532000
_diffrn_orient_matrix_UB_23      -0.0014272000
_diffrn_orient_matrix_UB_31      -0.0479631000
_diffrn_orient_matrix_UB_32      -0.0343387000
_diffrn_orient_matrix_UB_33      0.0163943000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4546
_reflns_number_total             5430
_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         1.014
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.133
_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)+(0.1687P)²+27.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.2839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl6) \\sim Ueq, Uanis(Cl0H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C013) \\sim Ueq, Uanis(C00W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: Cl0H(0.45) Cl00(0.3) Cl2(0.25) C00S(0.5) C00T(0.5) C00U(0.5)
 C00V(0.5) C00X(0.5) H00X(0.5) C00Y(0.5) C00Z(0.5) H00Z(0.5) C010(0.5)
 H010(0.5) C011(0.5) C012(0.5) H012(0.5) C013(0.5) Cl1(0.25) C015(0.5)
 H015(0.5) Cl(0.2) Cl6(0.05) Cl3(0.125)
4.a Riding coordinates:
 O08(H08), O09(H09), C00W(H00C,H00D), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C015(H015)
4.b Ternary CH refined with riding coordinates:
 C012(H012)
4.c Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B)
4.d Aromatic/amide H refined with riding coordinates:
 C00X(H00X)
;
_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
Fe00 Fe 0.72000(4) 0.78000(4) 1.000000 0.0314(4) Uani 1 4 d S T P . .
Fe1 Fe 1.000000 1.000000 0.500000 0.0349(5) Uani 1 8 d S T P . .
Al03 Al 0.94694(5) 0.55306(5) 0.69672(8) 0.0162(3) Uani 1 2 d S T P B .
Al04 Al 0.88147(5) 0.61853(5) 0.58979(8) 0.0150(3) Uani 1 2 d S T P B .
Cl05 Cl 1.000000 1.000000 0.36854(19) 0.0532(7) Uani 1 4 d S T P . .
Cl06 Cl 0.64363(11) 0.70082(11) 1.000000 0.0625(6) Uani 1 2 d S T P . .
O08 O 0.90701(15) 0.59299(15) 0.500000 0.0141(9) Uani 1 4 d S T P . .
H08 H 0.935143 0.564860 0.500000 0.017 Uiso 1 4 d R U P . .
O09 O 1.000000 0.500000 0.6532(2) 0.0136(9) Uani 1 4 d S T P . .
H09 H 1.000000 0.500000 0.605711 0.016 Uiso 1 4 d R U P . .
O0A O 0.88162(11) 0.54292(11) 0.63457(13) 0.0168(5) Uani 1 1 d . . . . .
O0B O 0.84520(12) 0.65480(12) 0.67574(19) 0.0236(8) Uani 1 2 d S T P . .
O0C O 0.88796(13) 0.70097(12) 0.56032(14) 0.0225(6) Uani 1 1 d . . . . .
O0D O 0.57993(13) 0.99152(14) 0.76110(14) 0.0271(6) Uani 1 1 d . . . . .
O0E O 0.89717(13) 0.60283(13) 0.7596(2) 0.0270(9) Uani 1 2 d S T P . .
N0F N 0.66792(16) 0.83208(16) 0.9186(3) 0.0319(12) Uani 1 2 d S T P . .
N0G N 0.76844(16) 0.73156(16) 0.9128(3) 0.0333(12) Uani 1 2 d S T P . .
Cl0H Cl 0.8427(2) 0.81626(14) 0.6218(2) 0.0747(13) Uani 0.45 1 d . U P A 2
N0I N 0.9606(2) 0.9074(2) 0.500000 0.0364(13) Uani 1 2 d S T P . .
C0J C 0.8947(2) 0.7247(2) 0.500000 0.0189(10) Uani 1 2 d S T P B .
C0K C 0.55855(17) 0.94145(17) 0.7789(3) 0.0206(10) Uani 1 2 d S T P C .
C0L C 0.9152(3) 0.7895(3) 0.500000 0.0258(12) Uani 1 2 d S T P . .
C0M C 0.85905(18) 0.64095(18) 0.7396(3) 0.0235(11) Uani 1 2 d S T P B .
C0N C 0.5964(2) 0.9036(2) 0.8281(3) 0.0299(13) Uani 1 2 d S T P . .
C0O C 0.82659(19) 0.67341(19) 0.7990(3) 0.0300(13) Uani 1 2 d S T P . .
Cl00 Cl 0.4906(2) 0.8562(4) 0.8980(3) 0.084(2) Uani 0.3 1 d . . P . .
C00Q C 0.8410(4) 0.4942(4) 0.6291(4) 0.079(2) Uani 1 1 d . . . B 1
H00A H 0.862969 0.456082 0.639131 0.094 Uiso 1 1 calc R U . B 1
H00B H 0.825489 0.492020 0.579008 0.094 Uiso 1 1 calc R U . B 1
Cl2 Cl 0.7969(5) 0.5615(3) 0.8662(5) 0.095(3) Uani 0.25 1 d . U P . .
C00S C 0.5680(5) 0.8622(5) 0.8770(6) 0.042(2) Uani 0.5 1 d . . P C 1
C00T C 0.8985(5) 0.8309(4) 0.5562(5) 0.036(2) Uani 0.5 1 d . . P A 2
C00U C 0.7654(5) 0.6779(6) 0.8007(6) 0.046(3) Uani 0.5 1 d . . P B 1
C00V C 0.5970(6) 0.8445(4) 0.8250(6) 0.046(3) Uani 0.5 1 d . . P C 2
C00W C 0.7874(5) 0.4992(6) 0.6812(7) 0.118(4) Uani 1 1 d . U . B 1
H00C H 0.802320 0.494838 0.731313 0.142 Uiso 1 1 d R U . B 1
H00D H 0.767600 0.539068 0.675563 0.142 Uiso 1 1 d R U . B 1
C00X C 0.6061(5) 0.8278(5) 0.9205(6) 0.046(3) Uani 0.5 1 d . . P C 1
H00X H 0.588322 0.799889 0.953145 0.055 Uiso 0.5 1 calc R U P C 1
C00Y C 0.9225(5) 0.8885(4) 0.5548(6) 0.038(2) Uani 0.5 1 d . . P A 2
H00Y H 0.912664 0.915834 0.592606 0.045 Uiso 1 1 d R U . A 2
C00Z C 0.6348(6) 0.8099(4) 0.8705(6) 0.049(3) Uani 0.5 1 d . . P C 2
H00Z H 0.635266 0.767353 0.863526 0.059 Uiso 0.5 1 d R U P C 2
C010 C 0.7379(4) 0.7061(6) 0.8586(5) 0.044(3) Uani 0.5 1 d . . P B 1
H010 H 0.695005 0.707862 0.859558 0.052 Uiso 0.5 1 d R U P B 1
C011 C 0.8028(7) 0.6423(5) 0.8580(6) 0.055(3) Uani 0.5 1 d . . P B 2
C012 C 0.9767(6) 0.8690(5) 0.5432(7) 0.058(4) Uani 0.5 1 d . . P B 1
H012 H 1.016785 0.876089 0.566719 0.069 Uiso 0.5 1 calc R U P B 1
C013 C 0.9543(6) 0.8092(5) 0.5470(7) 0.055(3) Uani 0.5 1 d . U P B 1
Cl1 Cl 0.7139(3) 0.6554(6) 0.7314(5) 0.123(4) Uani 0.25 1 d . U P . .
C015 C 0.7746(7) 0.6730(5) 0.9124(6) 0.062(4) Uani 0.5 1 d . . P B 2
H015 H 0.759063 0.650586 0.952080 0.074 Uiso 0.5 1 d R U P B 2
Cl Cl 0.5596(9) 0.7953(5) 0.7597(9) 0.138(6) Uani 0.2 1 d . U P . .
Cl6 Cl 0.9603(16) 0.7805(11) 0.6449(16) 0.059(7) Uani 0.05 1 d . U P B 1
Cl3 Cl 1.03829(12) 0.53829(12) 0.500000 0.0213(7) Uani 0.5 4 d S T P . .
C1 C 0.7413(11) 0.4504(10) 0.6773(13) 0.221(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe00 Cl06 2.434(3) . ?
Fe00 Cl06 2.434(3) 15_775 ?
Fe00 N0F 2.219(5) 10_557 ?
Fe00 N0F 2.219(5) . ?
Fe00 N0G 2.214(5) 10_557 ?
Fe00 N0G 2.214(5) . ?
Fe1 Cl05 2.434(3) . ?
Fe1 Cl05 2.434(3) 9_776 ?
Fe1 N0I 2.225(5) 11_576 ?
Fe1 N0I 2.225(5) 9_776 ?
Fe1 N0I 2.225(5) 3_755 ?
Fe1 N0I 2.225(5) . ?
Al03 Al04 2.848(2) . ?
Al03 O09 1.845(2) . ?
Al03 O0A 1.861(3) 15_775 ?
Al03 O0A 1.861(3) . ?
Al03 O0D 1.904(3) 14_755 ?
Al03 O0D 1.904(3) 3_755 ?
Al03 O0E 1.944(4) . ?
Al04 O08 1.844(3) . ?
Al04 O0A 1.867(3) . ?
Al04 O0A 1.867(3) 15_775 ?
Al04 O0B 1.954(4) . ?
Al04 O0C 1.909(3) 15_775 ?
Al04 O0C 1.909(3) . ?
O08 H08 0.8800 . ?
O09 H09 0.8799 . ?
O0A C00Q 1.408(8) . ?
O0B C0M 1.259(7) 15_775 ?
O0B C0M 1.259(7) . ?
O0C C0J 1.243(4) . ?
O0D C0K 1.249(4) . ?
O0E C0M 1.249(7) 15_775 ?
O0E C0M 1.249(7) . ?
N0F C00X 1.371(11) 15_775 ?
N0F C00X 1.371(11) . ?
N0F C00Z 1.253(11) 15_775 ?
N0F C00Z 1.253(11) . ?
N0G C010 1.334(10) . ?
N0G C010 1.334(10) 15_775 ?
N0G C015 1.303(12) 15_775 ?
N0G C015 1.303(12) . ?
Cl0H C00T 1.761(10) . ?
Cl0H Cl1 2.137(11) 15_775 ?
N0I C00Y 1.383(10) . ?
N0I C00Y 1.383(10) 10_556 ?
N0I C012 1.221(11) 10_556 ?
N0I C012 1.221(11) . ?
C0J C0L 1.505(8) . ?
C0K C0N 1.493(7) . ?
C0L C00T 1.434(10) 10_556 ?
C0L C00T 1.434(10) . ?
C0L C013 1.302(12) . ?
C0L C013 1.302(12) 10_556 ?
C0M C0M 0.000(13) 15_775 ?
C0M C0O 1.498(7) . ?
C0N C00S 1.432(11) 15_775 ?
C0N C00S 1.432(11) . ?
C0N C00V 1.309(11) . ?
C0N C00V 1.309(11) 15_775 ?
C0O C00U 1.359(11) . ?
C0O C00U 1.359(11) 15_775 ?
C0O C011 1.393(11) . ?
C0O C011 1.393(11) 15_775 ?
Cl00 Cl2 1.843(13) 3_655 ?
Cl00 C00S 1.762(12) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C00W 1.532(13) . ?
Cl2 C011 1.799(13) . ?
C00S C00X 1.391(12) . ?
C00T C00Y 1.381(12) . ?
C00U C010 1.380(13) . ?
C00U Cl1 1.787(13) . ?
C00V C00Z 1.412(13) . ?
C00V Cl 1.826(14) . ?
C00W H00C 0.9903 . ?
C00W H00D 0.9895 . ?
C00W Cl 1.959(16) 4_565 ?
C00W Cl6 1.87(3) 15_775 ?
C00W C1 1.49(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9499 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9499 . ?
C011 C015 1.365(13) . ?
C012 C012 1.60(2) 10_556 ?
C012 H012 1.0000 . ?
C012 C013 1.415(14) . ?
C013 C013 1.74(2) 10_556 ?
C013 Cl6 1.92(3) . ?
C015 H015 0.9501 . ?
Cl3 Cl3 2.396(7) 9_766 ?

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
Cl06 Fe00 Cl06 177.93(11) 15_775 . ?
N0F Fe00 Cl06 90.76(4) . . ?
N0F Fe00 Cl06 90.76(4) 10_557 . ?
N0F Fe00 Cl06 90.76(4) 10_557 15_775 ?
N0F Fe00 Cl06 90.76(4) . 15_775 ?
N0F Fe00 N0F 85.5(3) 10_557 . ?
N0G Fe00 Cl06 89.29(4) . 15_775 ?
N0G Fe00 Cl06 89.29(4) . . ?
N0G Fe00 Cl06 89.29(4) 10_557 . ?
N0G Fe00 Cl06 89.29(4) 10_557 15_775 ?
N0G Fe00 N0F 175.96(19) . 10_557 ?
N0G Fe00 N0F 90.44(19) . . ?
N0G Fe00 N0F 175.96(19) 10_557 . ?
N0G Fe00 N0F 90.44(19) 10_557 10_557 ?
N0G Fe00 N0G 93.6(3) . 10_557 ?
Cl05 Fe1 Cl05 180.0 . 9_776 ?
N0I Fe1 Cl05 90.0 . . ?
N0I Fe1 Cl05 90.0 . 9_776 ?
N0I Fe1 Cl05 90.0 3_755 9_776 ?
N0I Fe1 Cl05 90.0 9_776 . ?
N0I Fe1 Cl05 90.0 9_776 9_776 ?
N0I Fe1 Cl05 90.0 11_576 . ?
N0I Fe1 Cl05 90.0 3_755 . ?
N0I Fe1 Cl05 90.0 11_576 9_776 ?
N0I Fe1 N0I 90.000(1) 9_776 3_755 ?
N0I Fe1 N0I 89.999(1) . 3_755 ?
N0I Fe1 N0I 180.0 . 9_776 ?
N0I Fe1 N0I 180.0 11_576 3_755 ?
N0I Fe1 N0I 90.001(1) . 11_576 ?
N0I Fe1 N0I 90.000(1) 9_776 11_576 ?
O09 Al03 Al04 110.11(14) . . ?
O09 Al03 O0A 98.49(14) . 15_775 ?
O09 Al03 O0A 98.49(14) . . ?
O09 Al03 O0D 90.96(13) . 14_755 ?
O09 Al03 O0D 90.96(13) . 3_755 ?
O09 Al03 O0E 169.08(19) . . ?
O0A Al03 Al04 40.24(8) 15_775 . ?
O0A Al03 Al04 40.24(8) . . ?
O0A Al03 O0A 78.74(16) . 15_775 ?
O0A Al03 O0D 168.44(14) 15_775 14_755 ?
O0A Al03 O0D 93.35(12) . 14_755 ?
O0A Al03 O0D 93.35(12) 15_775 3_755 ?
O0A Al03 O0D 168.44(14) . 3_755 ?
O0A Al03 O0E 89.93(13) 15_775 . ?
O0A Al03 O0E 89.93(13) . . ?
O0D Al03 Al04 129.77(10) 3_755 . ?
O0D Al03 Al04 129.77(10) 14_755 . ?
O0D Al03 O0D 93.1(2) 3_755 14_755 ?
O0D Al03 O0E 81.57(12) 14_755 . ?
O0D Al03 O0E 81.57(12) 3_755 . ?
O0E Al03 Al04 80.81(13) . . ?
O08 Al04 Al03 108.34(15) . . ?
O08 Al04 O0A 97.19(14) . . ?
O08 Al04 O0A 97.19(14) . 15_775 ?
O08 Al04 O0B 170.2(2) . . ?
O08 Al04 O0C 90.69(13) . 15_775 ?
O08 Al04 O0C 90.69(13) . . ?
O0A Al04 Al03 40.08(8) 15_775 . ?
O0A Al04 Al03 40.08(8) . . ?
O0A Al04 O0A 78.43(16) 15_775 . ?
O0A Al04 O0B 90.40(13) 15_775 . ?
O0A Al04 O0B 90.40(13) . . ?
O0A Al04 O0C 93.51(11) . 15_775 ?
O0A Al04 O0C 169.34(13) 15_775 15_775 ?
O0A Al04 O0C 93.51(11) 15_775 . ?
O0A Al04 O0C 169.34(13) . . ?
O0B Al04 Al03 81.47(12) . . ?
O0C Al04 Al03 130.24(9) 15_775 . ?
O0C Al04 Al03 130.25(9) . . ?
O0C Al04 O0B 82.61(12) . . ?
O0C Al04 O0B 82.61(12) 15_775 . ?
O0C Al04 O0C 93.56(18) . 15_775 ?
Al04 O08 Al04 128.6(3) . 10_556 ?
Al04 O08 H08 115.7 10_556 . ?
Al04 O08 H08 115.7 . . ?
Al03 O09 Al03 128.3(3) . 2_765 ?
Al03 O09 H09 115.9 2_765 . ?
Al03 O09 H09 115.9 . . ?
Al03 O0A Al04 99.67(12) . . ?
C00Q O0A Al03 129.2(4) . . ?
C00Q O0A Al04 130.8(4) . . ?
C0M O0B Al04 124.4(4) 15_775 . ?
C0M O0B Al04 124.4(4) . . ?
C0M O0B C0M 0.0(4) 15_775 . ?
C0J O0C Al04 132.0(3) . . ?
C0K O0D Al03 132.9(3) . 4_575 ?
C0M O0E Al03 125.9(4) . . ?
C0M O0E Al03 125.9(4) 15_775 . ?
C0M O0E C0M 0.0(6) 15_775 . ?
C00X N0F Fe00 117.7(4) 15_775 . ?
C00X N0F Fe00 117.7(4) . . ?
C00X N0F C00X 97.9(11) . 15_775 ?
C00Z N0F Fe00 125.6(5) . . ?
C00Z N0F Fe00 125.6(5) 15_775 . ?
C00Z N0F C00Z 87.4(12) . 15_775 ?
C010 N0G Fe00 120.5(5) . . ?
C010 N0G Fe00 120.5(5) 15_775 . ?
C010 N0G C010 82.0(11) . 15_775 ?
C015 N0G Fe00 122.4(5) 15_775 . ?
C015 N0G Fe00 122.4(5) . . ?
C015 N0G C010 117.0(7) . 15_775 ?
C015 N0G C010 68.2(9) 15_775 15_775 ?
C015 N0G C015 78.0(14) 15_775 . ?
C00T Cl0H Cl1 134.3(6) . 15_775 ?
C00Y N0I Fe1 121.1(4) . . ?
C00Y N0I Fe1 121.1(4) 10_556 . ?
C00Y N0I C00Y 94.4(9) 10_556 . ?
C012 N0I Fe1 121.8(5) 10_556 . ?
C012 N0I Fe1 121.8(5) . . ?
C012 N0I C00Y 116.6(7) . 10_556 ?
C012 N0I C00Y 59.1(8) 10_556 10_556 ?
C012 N0I C012 81.9(13) 10_556 . ?
O0C C0J O0C 128.0(5) 10_556 . ?
O0C C0J C0L 116.0(3) . . ?
O0C C0J C0L 116.0(3) 10_556 . ?
O0D C0K O0D 127.0(5) 15_775 . ?
O0D C0K C0N 116.5(2) . . ?
O0D C0K C0N 116.5(2) 15_775 . ?
C00T C0L C0J 122.0(5) 10_556 . ?
C00T C0L C0J 122.0(5) . . ?
C00T C0L C00T 93.0(9) . 10_556 ?
C013 C0L C0J 121.2(6) . . ?
C013 C0L C0J 121.2(6) 10_556 . ?
C013 C0L C00T 58.3(8) 10_556 10_556 ?
C013 C0L C00T 116.4(7) . 10_556 ?
C013 C0L C013 84.0(12) . 10_556 ?
O0B C0M C0O 117.2(5) . . ?
O0E C0M O0B 127.4(5) . . ?
O0E C0M C0O 115.4(5) . . ?
C0M C0M O0B 0(10) 15_775 . ?
C0M C0M O0E 0(10) 15_775 . ?
C0M C0M C0O 0(10) 15_775 . ?
C00S C0N C0K 119.9(5) 15_775 . ?
C00S C0N C0K 119.9(5) . . ?
C00S C0N C00S 99.3(9) . 15_775 ?
C00V C0N C0K 122.6(5) . . ?
C00V C0N C0K 122.6(5) 15_775 . ?
C00V C0N C00V 88.7(12) 15_775 . ?
C0M C0O C0M 0.0(4) 15_775 . ?
C00U C0O C0M 122.0(5) . . ?
C00U C0O C0M 122.0(5) 15_775 . ?
C00U C0O C0M 122.0(5) . 15_775 ?
C00U C0O C0M 122.0(5) 15_775 15_775 ?
C00U C0O C00U 81.6(11) . 15_775 ?
C00U C0O C011 69.0(8) 15_775 15_775 ?
C00U C0O C011 116.5(7) . 15_775 ?
C011 C0O C0M 121.4(5) . . ?
C011 C0O C0M 121.4(5) . 15_775 ?
C011 C0O C0M 121.4(5) 15_775 15_775 ?
C011 C0O C0M 121.4(5) 15_775 . ?
C011 C0O C011 76.0(13) 15_775 . ?
C00S Cl00 Cl2 126.3(7) . 3_655 ?
O0A C00Q H00A 109.0 . . ?
O0A C00Q H00B 109.0 . . ?
O0A C00Q C00W 113.1(8) . . ?
H00A C00Q H00B 107.8 . . ?
C00W C00Q H00A 109.0 . . ?
C00W C00Q H00B 109.0 . . ?
C011 Cl2 Cl00 126.7(8) . 4_565 ?
C0N C00S Cl00 127.8(7) . . ?
C00X C00S C0N 116.8(9) . . ?
C00X C00S Cl00 114.8(8) . . ?
C0L C00T Cl0H 124.3(6) . . ?
C00Y C00T Cl0H 116.9(7) . . ?
C00Y C00T C0L 118.4(8) . . ?
C0O C00U C010 119.3(9) . . ?
C0O C00U Cl1 126.8(7) . . ?
C010 C00U Cl1 113.8(8) . . ?
C0N C00V C00Z 121.5(8) . . ?
C0N C00V Cl 128.3(8) . . ?
C00Z C00V Cl 109.9(8) . . ?
C00Q C00W H00C 108.9 . . ?
C00Q C00W H00D 110.0 . . ?
C00Q C00W Cl 110.5(9) . 4_565 ?
C00Q C00W Cl6 115.5(12) . 15_775 ?
H00C C00W H00D 109.4 . . ?
Cl C00W H00C 37.7 4_565 . ?
Cl C00W H00D 135.1 4_565 . ?
Cl6 C00W H00C 130.6 15_775 . ?
Cl6 C00W H00D 35.1 15_775 . ?
Cl6 C00W Cl 130.9(10) 15_775 4_565 ?
C1 C00W C00Q 116.6(14) . . ?
C1 C00W H00C 101.7 . . ?
C1 C00W H00D 109.8 . . ?
C1 C00W Cl 67.3(11) . 4_565 ?
C1 C00W Cl6 77.3(13) . 15_775 ?
N0F C00X C00S 123.5(9) . . ?
N0F C00X H00X 118.3 . . ?
C00S C00X H00X 118.3 . . ?
N0I C00Y H00Y 119.2 . . ?
C00T C00Y N0I 121.8(8) . . ?
C00T C00Y H00Y 119.0 . . ?
N0F C00Z C00V 123.9(9) . . ?
N0F C00Z H00Z 118.6 . . ?
C00V C00Z H00Z 117.6 . . ?
N0G C010 C00U 123.5(9) . . ?
N0G C010 H010 118.3 . . ?
C00U C010 H010 118.2 . . ?
C0O C011 Cl2 125.7(7) . . ?
C015 C011 C0O 120.4(9) . . ?
C015 C011 Cl2 113.5(9) . . ?
N0I C012 C012 49.0(7) . 10_556 ?
N0I C012 H012 115.8 . . ?
N0I C012 C013 125.6(9) . . ?
C012 C012 H012 115.8 10_556 . ?
C013 C012 C012 92.9(7) . 10_556 ?
C013 C012 H012 115.8 . . ?
C0L C013 C012 120.7(9) . . ?
C0L C013 C013 48.0(6) . 10_556 ?
C0L C013 Cl6 124.4(11) . . ?
C012 C013 C013 87.1(7) . 10_556 ?
C012 C013 Cl6 109.4(11) . . ?
C013 C013 Cl6 160.3(10) 10_556 . ?
N0G C015 C011 123.1(10) . . ?
N0G C015 H015 118.4 . . ?
C011 C015 H015 118.5 . . ?
C013 Cl6 H00D 137(2) . 15_775 ?
C00W C1 Cl 67.9(11) . 4_565 ?
C00W C1 Cl6 59.5(11) . 15_775 ?
Cl C1 Cl6 117.7(15) 4_565 15_775 ?

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
Fe00 N0F C00X C00S 174.0(10) . . . . ?
Fe00 N0F C00Z C00V 172.5(10) . . . . ?
Fe00 N0G C010 C00U 176.6(9) . . . . ?
Fe00 N0G C015 C011 178.1(12) . . . . ?
Fe1 N0I C00Y C00T -179.0(8) . . . . ?
Fe1 N0I C012 C012 -122.5(10) . . . 10_556 ?
Fe1 N0I C012 C013 -179.8(12) . . . . ?
Al03 Al04 O08 Al04 180.000(1) . . . 10_556 ?
Al03 Al04 O0A C00Q 174.3(6) . . . . ?
Al03 O0A C00Q C00W 86.4(9) . . . . ?
Al03 O0D C0K O0D -5.8(9) 4_575 . . 15_775 ?
Al03 O0D C0K C0N 175.6(4) 4_575 . . . ?
Al03 O0E C0M O0B 0.000(3) . . . . ?
Al03 O0E C0M C0M 0.0(4) . . . 15_775 ?
Al03 O0E C0M C0O 180.000(2) . . . . ?
Al04 Al03 O09 Al03 180.000(0) . . . 2_765 ?
Al04 Al03 O0A C00Q -174.4(6) . . . . ?
Al04 O0A C00Q C00W -86.3(8) . . . . ?
Al04 O0B C0M O0E 0.000(3) . . . . ?
Al04 O0B C0M C0M 0.0(10) . . . 15_775 ?
Al04 O0B C0M C0O 180.000(2) . . . . ?
Al04 O0C C0J O0C 14.6(9) . . . 10_556 ?
Al04 O0C C0J C0L -163.4(3) . . . . ?
O08 Al04 O0A Al03 110.05(13) . . . . ?
O08 Al04 O0A C00Q -75.7(6) . . . . ?
O09 Al03 O0A Al04 -111.20(13) . . . . ?
O09 Al03 O0A C00Q 74.4(6) . . . . ?
O0A Al03 O09 Al03 -140.11(8) . . . 2_765 ?
O0A Al03 O09 Al03 140.11(8) 15_775 . . 2_765 ?
O0A Al03 O0A Al04 -14.17(16) 15_775 . . . ?
O0A Al03 O0A C00Q 171.4(5) 15_775 . . . ?
O0A Al04 O08 Al04 -140.41(8) 15_775 . . 10_556 ?
O0A Al04 O08 Al04 140.41(8) . . . 10_556 ?
O0A Al04 O0A Al03 14.14(16) 15_775 . . . ?
O0A Al04 O0A C00Q -171.6(5) 15_775 . . . ?
O0A C00Q C00W Cl -107.7(10) . . . 4_565 ?
O0A C00Q C00W Cl6 90.1(14) . . . 15_775 ?
O0A C00Q C00W C1 178.2(13) . . . . ?
O0B Al04 O0A Al03 -76.19(13) . . . . ?
O0B Al04 O0A C00Q 98.1(6) . . . . ?
O0B C0M C0O C0M 0(100) . . . 15_775 ?
O0B C0M C0O C00U 50.4(7) . . . . ?
O0B C0M C0O C00U -50.4(7) . . . 15_775 ?
O0B C0M C0O C011 -133.9(8) . . . 15_775 ?
O0B C0M C0O C011 133.9(8) . . . . ?
O0C Al04 O08 Al04 -46.79(9) . . . 10_556 ?
O0C Al04 O08 Al04 46.79(9) 15_775 . . 10_556 ?
O0C Al04 O0A Al03 -27.3(8) . . . . ?
O0C Al04 O0A Al03 -158.81(13) 15_775 . . . ?
O0C Al04 O0A C00Q 146.9(8) . . . . ?
O0C Al04 O0A C00Q 15.5(6) 15_775 . . . ?
O0C C0J C0L C00T -32.1(9) . . . . ?
O0C C0J C0L C00T 149.7(6) 10_556 . . . ?
O0C C0J C0L C00T 32.1(9) 10_556 . . 10_556 ?
O0C C0J C0L C00T -149.7(6) . . . 10_556 ?
O0C C0J C0L C013 -140.6(9) 10_556 . . . ?
O0C C0J C0L C013 140.6(9) . . . 10_556 ?
O0C C0J C0L C013 37.6(10) . . . . ?
O0C C0J C0L C013 -37.6(10) 10_556 . . 10_556 ?
O0D Al03 O09 Al03 -46.58(10) 14_755 . . 2_765 ?
O0D Al03 O09 Al03 46.58(10) 3_755 . . 2_765 ?
O0D Al03 O0A Al04 157.32(13) 14_755 . . . ?
O0D Al03 O0A Al04 33.3(7) 3_755 . . . ?
O0D Al03 O0A C00Q -141.1(8) 3_755 . . . ?
O0D Al03 O0A C00Q -17.1(6) 14_755 . . . ?
O0D C0K C0N C00S 27.9(9) . . . 15_775 ?
O0D C0K C0N C00S -150.9(7) 15_775 . . 15_775 ?
O0D C0K C0N C00S -27.9(9) 15_775 . . . ?
O0D C0K C0N C00S 150.9(7) . . . . ?
O0D C0K C0N C00V 146.7(9) 15_775 . . 15_775 ?
O0D C0K C0N C00V -34.5(10) . . . 15_775 ?
O0D C0K C0N C00V 34.5(10) 15_775 . . . ?
O0D C0K C0N C00V -146.7(9) . . . . ?
O0E Al03 O09 Al03 0.000(5) . . . 2_765 ?
O0E Al03 O0A Al04 75.77(12) . . . . ?
O0E Al03 O0A C00Q -98.6(6) . . . . ?
O0E C0M C0O C0M 0(95) . . . 15_775 ?
O0E C0M C0O C00U 129.6(7) . . . 15_775 ?
O0E C0M C0O C00U -129.6(7) . . . . ?
O0E C0M C0O C011 46.1(8) . . . 15_775 ?
O0E C0M C0O C011 -46.1(8) . . . . ?
Cl0H C00T C00Y N0I -171.4(8) . . . . ?
N0I C012 C013 C0L 3(2) . . . . ?
N0I C012 C013 C013 39.5(14) . . . 10_556 ?
N0I C012 C013 Cl6 -151.4(17) . . . . ?
C0J C0L C00T Cl0H -11.6(12) . . . . ?
C0J C0L C00T C00Y 175.7(8) . . . . ?
C0J C0L C013 C012 175.3(11) . . . . ?
C0J C0L C013 C013 123.1(10) . . . 10_556 ?
C0J C0L C013 Cl6 -34(2) . . . . ?
C0K C0N C00S Cl00 -10.2(14) . . . . ?
C0K C0N C00S C00X 179.1(9) . . . . ?
C0K C0N C00V C00Z 177.8(10) . . . . ?
C0K C0N C00V Cl 5.3(18) . . . . ?
C0L C00T C00Y N0I 1.9(16) . . . . ?
C0M O0B C0M O0E 0(87) 15_775 . . . ?
C0M O0B C0M C0O 0(57) 15_775 . . . ?
C0M O0E C0M O0B 0(77) 15_775 . . . ?
C0M O0E C0M C0O 0(67) 15_775 . . . ?
C0M C0M C0O C00U 0.0(5) 15_775 . . . ?
C0M C0M C0O C00U 0.0(7) 15_775 . . 15_775 ?
C0M C0M C0O C011 0.0(7) 15_775 . . 15_775 ?
C0M C0M C0O C011 0.0(5) 15_775 . . . ?
C0M C0O C00U C010 177.2(9) . . . . ?
C0M C0O C00U C010 177.2(9) 15_775 . . . ?
C0M C0O C00U Cl1 -7.6(15) 15_775 . . . ?
C0M C0O C00U Cl1 -7.6(15) . . . . ?
C0M C0O C011 Cl2 -9.6(16) . . . . ?
C0M C0O C011 Cl2 -9.6(16) 15_775 . . . ?
C0M C0O C011 C015 178.5(11) 15_775 . . . ?
C0M C0O C011 C015 178.5(11) . . . . ?
C0N C00S C00X N0F 0.3(18) . . . . ?
C0N C00V C00Z N0F 3(2) . . . . ?
C0O C00U C010 N0G 2.4(19) . . . . ?
C0O C011 C015 N0G 0(2) . . . . ?
Cl00 Cl2 C011 C0O 84.8(14) 4_565 . . . ?
Cl00 Cl2 C011 C015 -102.8(12) 4_565 . . . ?
Cl00 C00S C00X N0F -171.6(10) . . . . ?
C00Q C00W C1 Cl 102.4(13) . . . 4_565 ?
C00Q C00W C1 Cl6 -112.4(15) . . . 15_775 ?
Cl2 Cl00 C00S C0N 105.0(10) 3_655 . . . ?
Cl2 Cl00 C00S C00X -84.2(11) 3_655 . . . ?
Cl2 C011 C015 N0G -173.1(12) . . . . ?
C00S C0N C00S Cl00 122.3(8) 15_775 . . . ?
C00S C0N C00S C00X -48.3(15) 15_775 . . . ?
C00T C0L C00T Cl0H 119.6(6) 10_556 . . . ?
C00T C0L C00T C00Y -53.1(13) 10_556 . . . ?
C00U C0O C00U C010 -60.1(14) 15_775 . . . ?
C00U C0O C00U Cl1 115.1(10) 15_775 . . . ?
C00V C0N C00V C00Z 49.0(16) 15_775 . . . ?
C00V C0N C00V Cl -123.4(12) 15_775 . . . ?
C00X N0F C00X C00S 46.9(16) 15_775 . . . ?
C00Y N0I C00Y C00T 50.3(14) 10_556 . . . ?
C00Z N0F C00Z C00V -54.3(17) 15_775 . . . ?
C010 N0G C010 C00U 55.8(15) 15_775 . . . ?
C011 C0O C011 Cl2 -128.1(10) 15_775 . . . ?
C011 C0O C011 C015 60.1(16) 15_775 . . . ?
C012 N0I C012 C013 -57.3(19) 10_556 . . . ?
C012 C012 C013 C0L -36.0(13) 10_556 . . . ?
C012 C012 C013 C013 0.001(4) 10_556 . . 10_556 ?
C012 C012 C013 Cl6 169.0(14) 10_556 . . . ?
C013 C0L C013 C012 52.2(18) 10_556 . . . ?
C013 C0L C013 Cl6 -156.8(15) 10_556 . . . ?
Cl1 Cl0H C00T C0L 98.8(9) 15_775 . . . ?
Cl1 Cl0H C00T C00Y -88.3(10) 15_775 . . . ?
Cl1 C00U C010 N0G -173.4(10) . . . . ?
C015 N0G C015 C011 -60.9(18) 15_775 . . . ?
Cl C00V C00Z N0F 177.0(13) . . . . ?
Cl C00W C1 Cl6 145.3(14) 4_565 . . 15_775 ?
Cl6 C00W C1 Cl -145.3(14) 15_775 . . 4_565 ?

_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 0.000 954.1 283.3 ?
2 0.000 0.500 0.000 80.0 21.5 ?
3 0.184 0.684 0.500 186.7 27.5 ?
4 0.316 0.184 0.500 186.7 27.5 ?
5 0.500 0.500 0.000 954.1 283.3 ?
6 0.500 0.000 0.000 80.0 21.5 ?
7 0.684 0.816 0.500 186.7 27.5 ?
8 0.816 0.316 0.500 186.7 27.5 ?

_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.722
# start Validation Reply Form
_vrf_PLAT220_AlOC-155            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        10.0 Ratio
RESPONSE:These alerts are generated because there is a large
amount of disorder in the structure
;
_vrf_PLAT315_AlOC-155            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C1 Check   
RESPONSE: Due to the disordered end-group carbon of n-butanol is removed, 
but we are confident that the structure is valid.
;
# 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-151-1
_audit_block_doi                 10.5517/ccdc.csd.cc2bc899
_database_code_depnum_ccdc_archive 'CCDC 2155780'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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        AlOC-151'
_chemical_formula_moiety         
'0.5(C192 H168 Al16 Cl12 Fe6 N24 O72), 0.5(Cl2)'
_chemical_formula_sum            'C96 H80 Al8 Cl7 Fe3 N12 O36'
_chemical_formula_weight         2609.26
_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 0.0137 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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.1414(2)
_cell_length_b                   22.1414(2)
_cell_length_c                   18.5120(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9075.35(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3400
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72395
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2658
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.629
_diffrn_reflns_theta_min         2.075
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -20.00   0.50    0.55    --  -74.78  38.00 -30.00   94
  2  ω    -15.00  10.00   0.50    0.10    --   -0.62  36.00 162.00   50
  3  ω     37.00  73.00   0.50    0.10    --   -0.62  36.00 162.00   72
  4  ω      9.00  78.00   0.50    0.55    --   73.53 -57.00   0.00  138
  5  ω     60.00 130.00   0.50    0.55    --   73.53  36.00 162.00  140
  6  ω     -2.00  26.00   0.50    0.10    --   -0.62 -86.00-161.00   56
  7  ω   -135.00 -80.00   0.50    0.55    --  -74.78-128.00 -48.00  110
  8  ω   -115.00 -90.00   0.50    0.55    --  -74.78-125.00  90.00   50
;
_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      -0.0026892000
_diffrn_orient_matrix_UB_12      0.0112815000
_diffrn_orient_matrix_UB_13      -0.0709754000
_diffrn_orient_matrix_UB_21      -0.0279041000
_diffrn_orient_matrix_UB_22      0.0525291000
_diffrn_orient_matrix_UB_23      0.0133902000
_diffrn_orient_matrix_UB_31      0.0535904000
_diffrn_orient_matrix_UB_32      0.0278571000
_diffrn_orient_matrix_UB_33      0.0033595000
_diffrn_oxdiff_digest_frames     
;
01fcf15d00f03dcfa1a2076b1f17f3414f00710908b
;
_diffrn_oxdiff_digest_hkl        
;
011331c58c830a7e847888572649742d349891
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4616
_reflns_number_total             5539
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (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         0.881
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.060
_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)+(0.1704P)²+6.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Rigid bond restraints
 C46, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00V) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C00V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl08(0.125) C00T(0.5) H00T(0.5) C00U(0.5) H00U(0.5) C00V(0.5)
 H00V(0.5) C00W(0.5) H00W(0.5) C1(0.6) H1(0.6) C2(0.6) H2(0.6) C16(0.4)
 H16(0.4) C34(0.4) H34(0.4) C14(0.4) H14(0.4) C25(0.6) H25(0.6) C28(0.6)
 H28(0.6) C46(0.4) H46(0.4)
5.a Riding coordinates:
 O07(H07), O09(H09), C00S(H00a,H00b), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00c,H00d)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C16(H16), C34(H34), C14(H14), C25(H25), C28(H28), C46(H46)
;
_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
Fe Fe 0.500000 0.500000 0.500000 0.0362(3) Uani 1 8 d S T P . .
Fe02 Fe 1.22005(3) 0.72005(3) 1.000000 0.0515(3) Uani 1 4 d S T P . .
Al03 Al 0.88126(3) 0.61874(3) 0.58994(6) 0.0258(3) Uani 1 2 d S T P . .
Al04 Al 0.94690(3) 0.55310(3) 0.69794(5) 0.0270(3) Uani 1 2 d S T P . .
Cl05 Cl 0.500000 0.500000 0.63191(10) 0.0554(4) Uani 1 4 d S T P . .
Cl06 Cl 1.14807(11) 0.80194(10) 1.000000 0.0966(7) Uani 1 2 d S T P . .
O07 O 1.000000 0.500000 0.65480(18) 0.0270(7) Uani 1 4 d S T P . .
H07 H 1.000000 0.500000 0.608346 0.032 Uiso 1 4 d RS T P . .
Cl08 Cl 1.03493(14) 0.53493(14) 0.500000 0.0530(8) Uani 0.5 4 d S T P . .
O09 O 0.90663(11) 0.59337(11) 0.500000 0.0261(7) Uani 1 4 d S T P . .
H09 H 0.934091 0.565910 0.500000 0.031 Uiso 1 4 d RS T P . .
O0A O 0.95701(8) 0.61839(8) 0.63475(10) 0.0296(4) Uani 1 1 d . . . . .
O0B O 0.84554(9) 0.65446(9) 0.67605(14) 0.0359(6) Uani 1 2 d S T P . .
O0C O 0.79927(9) 0.61217(10) 0.56058(11) 0.0368(5) Uani 1 1 d . . . . .
O0D O 1.00872(10) 0.57970(10) 0.76224(11) 0.0417(5) Uani 1 1 d . . . . .
O0E O 0.89695(9) 0.60305(9) 0.75987(14) 0.0389(7) Uani 1 2 d S T P . .
N00F N 1.16733(12) 0.66733(12) 0.9197(2) 0.0499(10) Uani 1 2 d S T P . .
N00G N 0.59167(17) 0.54430(19) 0.500000 0.0469(9) Uani 1 2 d S T P . .
C00H C 1.05834(13) 0.55834(13) 0.7806(2) 0.0335(8) Uani 1 2 d S T P C .
C00I C 1.09656(14) 0.59656(14) 0.8288(2) 0.0402(9) Uani 1 2 d S T P . .
C00J C 0.71019(19) 0.5873(2) 0.500000 0.0393(9) Uani 1 2 d S T P . .
C00K C 0.77458(17) 0.60578(18) 0.500000 0.0313(8) Uani 1 2 d S T P B .
C00L C 0.85880(13) 0.64120(13) 0.7397(2) 0.0352(8) Uani 1 2 d S T P A .
C00M C 0.82656(14) 0.67344(14) 0.7981(2) 0.0425(10) Uani 1 2 d S T P . .
N00N N 0.76722(13) 0.73278(13) 0.9107(2) 0.0611(13) Uani 1 2 d S T P . .
C00S C 1.0076(2) 0.6540(3) 0.6221(4) 0.105(2) Uani 1 1 d . . . . .
H00A H 1.043013 0.629257 0.630761 0.125 Uiso 1 1 d R . . . .
H00B H 1.006933 0.666647 0.571941 0.125 Uiso 1 1 d R . . . .
C00T C 0.7694(4) 0.6949(4) 0.7902(5) 0.0584(18) Uani 0.5 1 d . U . A 2
H00T H 0.748495 0.689523 0.747051 0.070 Uiso 0.5 1 d R . . A 2
C00U C 0.8578(4) 0.6889(4) 0.8622(4) 0.065(2) Uani 0.5 1 d . . . A .
H00U H 0.893869 0.665794 0.875339 0.078 Uiso 0.5 1 d R . . . .
C00V C 0.7423(4) 0.7216(4) 0.8484(5) 0.0599(19) Uani 0.5 1 d . U . A 2
H00V H 0.702950 0.735143 0.841851 0.072 Uiso 0.5 1 d R . . A 2
C00W C 0.8262(4) 0.7186(5) 0.9163(4) 0.074(3) Uani 0.5 1 d . . . A .
H00W H 0.842301 0.714131 0.965306 0.088 Uiso 0.5 1 d R . . . .
C00X C 1.0165(6) 0.7046(5) 0.6672(7) 0.187(4) Uani 1 1 d . U . . .
H00C H 0.982013 0.730533 0.658281 0.224 Uiso 1 1 d R . . . .
H00D H 1.015083 0.689903 0.716561 0.224 Uiso 1 1 d R . . . .
C1 C 0.6764(3) 0.5876(4) 0.5610(4) 0.0510(18) Uani 0.6 1 d . U . B 2
H1 H 0.692714 0.601659 0.604182 0.061 Uiso 0.6 1 calc R . . B 2
C2 C 0.6172(4) 0.5669(4) 0.5585(5) 0.055(2) Uani 0.6 1 d . U . B 2
H2 H 0.594255 0.569001 0.600462 0.066 Uiso 0.6 1 calc R . . B 2
C16 C 0.6257(7) 0.5387(6) 0.5578(8) 0.061(3) Uani 0.4 1 d . U . B 1
H16 H 0.609219 0.521085 0.598893 0.073 Uiso 0.4 1 calc R . . B 1
C34 C 0.6842(7) 0.5575(6) 0.5599(8) 0.063(3) Uani 0.4 1 d . U . B 1
H34 H 0.707235 0.550780 0.601084 0.076 Uiso 0.4 1 calc R . . B 1
C14 C 1.1424(7) 0.5709(8) 0.8652(9) 0.050(4) Uani 0.4 1 d . U . C 1
H14 H 1.150633 0.529928 0.860702 0.060 Uiso 0.4 1 calc R . . C 1
C25 C 1.1572(6) 0.5838(6) 0.8422(8) 0.075(4) Uani 0.6 1 d . . . C 2
H25 H 1.174763 0.549987 0.821155 0.090 Uiso 0.6 1 calc R . . C 2
C28 C 1.1900(5) 0.6188(7) 0.8840(6) 0.078(4) Uani 0.6 1 d . . . C 2
H28 H 1.230750 0.609846 0.889495 0.094 Uiso 0.6 1 calc R . . C 2
C46 C 1.1781(6) 0.6086(6) 0.9109(6) 0.046(3) Uani 0.4 1 d . U . C 1
H46 H 1.210240 0.591317 0.935745 0.056 Uiso 0.4 1 calc R . . C 1
C0AA C 1.0635(8) 0.7432(9) 0.6611(13) 0.298(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe Cl05 2.4420(19) 9_666 ?
Fe Cl05 2.4420(19) . ?
Fe N00G 2.254(4) 3_655 ?
Fe N00G 2.254(4) 11_566 ?
Fe N00G 2.254(4) 9_666 ?
Fe N00G 2.254(4) . ?
Fe02 Cl06 2.414(3) 7_547 ?
Fe02 Cl06 2.414(3) . ?
Fe02 N00F 2.222(4) 10_557 ?
Fe02 N00F 2.222(4) . ?
Fe02 N00N 2.217(4) 12_757 ?
Fe02 N00N 2.217(4) 3_755 ?
Al03 Al04 2.8674(15) . ?
Al03 O09 1.8448(18) . ?
Al03 O0A 1.871(2) . ?
Al03 O0A 1.871(2) 15_775 ?
Al03 O0B 1.947(3) 15_775 ?
Al03 O0B 1.947(3) . ?
Al03 O0C 1.901(2) . ?
Al03 O0C 1.901(2) 15_775 ?
Al04 O07 1.8445(18) . ?
Al04 O0A 1.873(2) . ?
Al04 O0A 1.873(2) 15_775 ?
Al04 O0D 1.907(2) 15_775 ?
Al04 O0D 1.907(2) . ?
Al04 O0E 1.939(3) . ?
O07 H07 0.8599 . ?
Cl08 Cl08 2.188(9) 9_766 ?
O09 H09 0.8598 . ?
O0A C00S 1.390(5) . ?
O0B O0B 0.000(6) 15_775 ?
O0B C00L 1.249(5) . ?
O0C C00K 1.256(3) . ?
O0D C00H 1.243(3) . ?
O0E C00L 1.252(5) . ?
N00F C28 1.357(13) 16_655 ?
N00F C28 1.357(13) . ?
N00F C46 1.333(14) 16_655 ?
N00F C46 1.332(14) . ?
N00G C2 1.319(9) 10_556 ?
N00G C2 1.320(9) . ?
N00G C16 1.315(15) . ?
N00G C16 1.315(15) 10_556 ?
C00H C00I 1.494(6) . ?
C00I C14 1.344(17) . ?
C00I C14 1.344(17) 16_655 ?
C00I C25 1.394(14) 16_655 ?
C00I C25 1.394(14) . ?
C00J C00K 1.483(6) . ?
C00J C1 1.354(7) . ?
C00J C1 1.354(7) 10_556 ?
C00J C34 1.411(14) . ?
C00J C34 1.412(14) 10_556 ?
C00L C00M 1.479(5) . ?
C00M C00T 1.360(9) 15_775 ?
C00M C00T 1.360(9) . ?
C00M C00U 1.416(8) 15_775 ?
C00M C00U 1.416(8) . ?
N00N C00V 1.302(9) 15_775 ?
N00N C00V 1.302(9) . ?
N00N C00W 1.346(9) 15_775 ?
N00N C00W 1.346(9) . ?
C00S H00A 0.9702 . ?
C00S H00B 0.9700 . ?
C00S C00X 1.409(12) . ?
C00T H00T 0.9302 . ?
C00T C00U 1.998(11) 15_775 ?
C00T C00V 1.770(11) 15_775 ?
C00T C00V 1.368(11) . ?
C00U H00U 0.9797 . ?
C00U C00W 1.993(12) 15_775 ?
C00U C00W 1.387(9) . ?
C00V H00V 0.9299 . ?
C00V C00W 1.857(12) 15_775 ?
C00W H00W 0.9801 . ?
C00X H00C 0.9700 . ?
C00X H00D 0.9701 . ?
C00X C0AA 1.352(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.390(11) . ?
C2 H2 0.9300 . ?
C16 H16 0.9300 . ?
C16 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C14 C46 1.43(2) . ?
C25 H25 0.9300 . ?
C25 C28 1.313(17) . ?
C28 H28 0.9300 . ?
C46 H46 0.9300 . ?

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
Cl05 Fe Cl05 180.0 . 9_666 ?
N00G Fe Cl05 90.0 3_655 9_666 ?
N00G Fe Cl05 90.0 . . ?
N00G Fe Cl05 90.0 9_666 9_666 ?
N00G Fe Cl05 90.0 . 9_666 ?
N00G Fe Cl05 90.0 9_666 . ?
N00G Fe Cl05 90.0 11_566 9_666 ?
N00G Fe Cl05 90.0 11_566 . ?
N00G Fe Cl05 90.0 3_655 . ?
N00G Fe N00G 180.0 9_666 . ?
N00G Fe N00G 90.0 3_655 . ?
N00G Fe N00G 90.0 11_566 . ?
N00G Fe N00G 180.0 11_566 3_655 ?
N00G Fe N00G 90.0 9_666 3_655 ?
N00G Fe N00G 90.0 9_666 11_566 ?
Cl06 Fe02 Cl06 172.63(10) . 7_547 ?
N00F Fe02 Cl06 92.74(4) . 7_547 ?
N00F Fe02 Cl06 92.74(4) 10_557 7_547 ?
N00F Fe02 Cl06 92.74(4) 10_557 . ?
N00F Fe02 Cl06 92.74(4) . . ?
N00F Fe02 N00F 84.0(2) . 10_557 ?
N00N Fe02 Cl06 87.55(4) 12_757 . ?
N00N Fe02 Cl06 87.55(4) 12_757 7_547 ?
N00N Fe02 Cl06 87.55(4) 3_755 7_547 ?
N00N Fe02 Cl06 87.55(4) 3_755 . ?
N00N Fe02 N00F 173.79(15) 12_757 . ?
N00N Fe02 N00F 89.77(15) 12_757 10_557 ?
N00N Fe02 N00F 173.79(15) 3_755 10_557 ?
N00N Fe02 N00F 89.77(15) 3_755 . ?
N00N Fe02 N00N 96.4(2) 12_757 3_755 ?
O09 Al03 Al04 108.70(11) . . ?
O09 Al03 O0A 97.24(10) . 15_775 ?
O09 Al03 O0A 97.24(10) . . ?
O09 Al03 O0B 170.46(14) . . ?
O09 Al03 O0B 170.46(14) . 15_775 ?
O09 Al03 O0C 90.54(10) . 15_775 ?
O09 Al03 O0C 90.54(10) . . ?
O0A Al03 Al04 40.05(6) . . ?
O0A Al03 Al04 40.05(6) 15_775 . ?
O0A Al03 O0A 78.24(12) 15_775 . ?
O0A Al03 O0B 90.16(9) 15_775 15_775 ?
O0A Al03 O0B 90.16(9) . 15_775 ?
O0A Al03 O0B 90.16(9) 15_775 . ?
O0A Al03 O0B 90.16(9) . . ?
O0A Al03 O0C 93.56(9) 15_775 . ?
O0A Al03 O0C 93.56(9) . 15_775 ?
O0A Al03 O0C 169.31(10) 15_775 15_775 ?
O0A Al03 O0C 169.31(10) . . ?
O0B Al03 Al04 80.85(9) 15_775 . ?
O0B Al03 Al04 80.85(9) . . ?
O0B Al03 O0B 0.00(10) . 15_775 ?
O0C Al03 Al04 130.15(7) . . ?
O0C Al03 Al04 130.15(7) 15_775 . ?
O0C Al03 O0B 82.95(9) . 15_775 ?
O0C Al03 O0B 82.95(9) . . ?
O0C Al03 O0B 82.95(9) 15_775 . ?
O0C Al03 O0B 82.95(9) 15_775 15_775 ?
O0C Al03 O0C 93.69(14) . 15_775 ?
O07 Al04 Al03 110.14(11) . . ?
O07 Al04 O0A 98.36(10) . . ?
O07 Al04 O0A 98.36(10) . 15_775 ?
O07 Al04 O0D 90.55(10) . 15_775 ?
O07 Al04 O0D 90.55(10) . . ?
O07 Al04 O0E 169.42(14) . . ?
O0A Al04 Al03 40.00(6) 15_775 . ?
O0A Al04 Al03 40.00(6) . . ?
O0A Al04 O0A 78.14(12) . 15_775 ?
O0A Al04 O0D 93.76(9) . . ?
O0A Al04 O0D 168.70(10) . 15_775 ?
O0A Al04 O0D 168.70(10) 15_775 . ?
O0A Al04 O0D 93.76(9) 15_775 15_775 ?
O0A Al04 O0E 89.84(10) . . ?
O0A Al04 O0E 89.84(10) 15_775 . ?
O0D Al04 Al03 129.97(8) . . ?
O0D Al04 Al03 129.97(8) 15_775 . ?
O0D Al04 O0D 93.08(16) 15_775 . ?
O0D Al04 O0E 82.19(9) . . ?
O0D Al04 O0E 82.20(9) 15_775 . ?
O0E Al04 Al03 80.45(9) . . ?
Al04 O07 Al04 128.7(2) 2_765 . ?
Al04 O07 H07 115.7 2_765 . ?
Al04 O07 H07 115.7 . . ?
Al03 O09 Al03 129.0(2) . 10_556 ?
Al03 O09 H09 115.5 . . ?
Al03 O09 H09 115.5 10_556 . ?
Al03 O0A Al04 99.96(9) . . ?
C00S O0A Al03 130.2(3) . . ?
C00S O0A Al04 129.8(3) . . ?
O0B O0B Al03 0(10) 15_775 . ?
O0B O0B C00L 0(10) 15_775 . ?
C00L O0B Al03 125.5(3) . . ?
C00K O0C Al03 132.8(2) . . ?
C00H O0D Al04 133.4(2) . . ?
C00L O0E Al04 126.4(3) . . ?
C28 N00F Fe02 123.2(5) . . ?
C28 N00F Fe02 123.2(5) 16_655 . ?
C28 N00F C28 110.4(10) . 16_655 ?
C46 N00F Fe02 120.0(5) . . ?
C46 N00F Fe02 120.0(5) 16_655 . ?
C46 N00F C28 116.3(5) . 16_655 ?
C46 N00F C28 26.1(6) 16_655 16_655 ?
C46 N00F C46 109.5(12) . 16_655 ?
C2 N00G Fe 123.4(4) 10_556 . ?
C2 N00G Fe 123.4(4) . . ?
C2 N00G C2 110.2(8) 10_556 . ?
C16 N00G Fe 118.4(6) 10_556 . ?
C16 N00G Fe 118.4(6) . . ?
C16 N00G C2 28.7(6) 10_556 10_556 ?
C16 N00G C2 117.2(6) . 10_556 ?
C16 N00G C16 108.9(14) 10_556 . ?
O0D C00H O0D 126.7(4) 16_655 . ?
O0D C00H C00I 116.65(18) 16_655 . ?
O0D C00H C00I 116.65(18) . . ?
C14 C00I C00H 119.2(8) . . ?
C14 C00I C00H 119.2(8) 16_655 . ?
C14 C00I C14 112.8(17) . 16_655 ?
C14 C00I C25 118.1(6) . 16_655 ?
C14 C00I C25 25.6(7) 16_655 16_655 ?
C25 C00I C00H 122.5(6) 16_655 . ?
C25 C00I C00H 122.5(6) . . ?
C25 C00I C25 111.0(11) 16_655 . ?
C1 C00J C00K 121.9(3) . . ?
C1 C00J C00K 121.9(3) 10_556 . ?
C1 C00J C1 113.0(7) 10_556 . ?
C1 C00J C34 28.7(6) 10_556 10_556 ?
C1 C00J C34 115.6(6) . 10_556 ?
C34 C00J C00K 121.4(6) 10_556 . ?
C34 C00J C00K 121.4(6) . . ?
C34 C00J C34 103.5(12) . 10_556 ?
O0C C00K O0C 126.5(4) 10_556 . ?
O0C C00K C00J 116.72(18) 10_556 . ?
O0C C00K C00J 116.72(18) . . ?
O0B C00L O0B 0.00(17) 15_775 . ?
O0B C00L O0E 126.8(3) . . ?
O0B C00L O0E 126.8(3) 15_775 . ?
O0B C00L C00M 117.5(4) 15_775 . ?
O0B C00L C00M 117.5(4) . . ?
O0E C00L C00M 115.7(4) . . ?
C00T C00M C00L 122.6(5) 15_775 . ?
C00T C00M C00L 122.6(5) . . ?
C00T C00M C00T 48.5(7) . 15_775 ?
C00T C00M C00U 92.0(5) . 15_775 ?
C00T C00M C00U 92.0(5) 15_775 . ?
C00T C00M C00U 117.4(5) . . ?
C00T C00M C00U 117.4(5) 15_775 15_775 ?
C00U C00M C00L 119.6(4) . . ?
C00U C00M C00L 119.6(4) 15_775 . ?
C00U C00M C00U 62.2(9) . 15_775 ?
C00V N00N C00V 51.4(7) . 15_775 ?
C00V N00N C00W 115.7(6) 15_775 15_775 ?
C00V N00N C00W 115.7(6) . . ?
C00V N00N C00W 89.0(6) . 15_775 ?
C00V N00N C00W 89.0(6) 15_775 . ?
C00W N00N Fe02 120.6(4) 15_775 11_577 ?
C00W N00N Fe02 120.6(4) . 11_577 ?
C00W N00N C00W 62.6(10) . 15_775 ?
O0A C00S H00A 107.6 . . ?
O0A C00S H00B 108.2 . . ?
O0A C00S C00X 117.6(8) . . ?
H00A C00S H00B 109.5 . . ?
C00X C00S H00A 103.8 . . ?
C00X C00S H00B 109.9 . . ?
C00M C00T H00T 120.7 . . ?
C00M C00T C00U 45.1(4) . 15_775 ?
C00M C00T C00V 96.0(5) . 15_775 ?
C00M C00T C00V 118.3(7) . . ?
C00U C00T H00T 136.7 15_775 . ?
C00V C00T H00T 132.8 15_775 . ?
C00V C00T H00T 120.9 . . ?
C00V C00T C00U 90.0(5) 15_775 15_775 ?
C00V C00T C00U 85.9(6) . 15_775 ?
C00V C00T C00V 39.7(6) . 15_775 ?
C00M C00U H00U 118.7 . . ?
C00M C00U C00W 88.1(5) . 15_775 ?
C00W C00U C00M 118.2(6) . . ?
C00W C00U H00U 118.6 . . ?
C00W C00U H00U 118.6 15_775 . ?
C00W C00U C00W 44.6(8) . 15_775 ?
N00N C00V C00T 100.7(6) . 15_775 ?
N00N C00V C00T 126.5(8) . . ?
N00N C00V H00V 116.8 . . ?
N00N C00V C00W 46.5(4) . 15_775 ?
C00T C00V C00T 39.1(6) . 15_775 ?
C00T C00V H00V 128.3 15_775 . ?
C00T C00V H00V 116.6 . . ?
C00T C00V C00W 96.3(5) 15_775 15_775 ?
C00T C00V C00W 94.8(6) . 15_775 ?
C00W C00V H00V 135.2 15_775 . ?
N00N C00W C00U 89.9(6) . 15_775 ?
N00N C00W C00U 123.0(7) . . ?
N00N C00W H00W 116.6 . . ?
C00U C00W C00U 47.2(7) . 15_775 ?
C00U C00W H00W 116.2 15_775 . ?
C00U C00W H00W 115.9 . . ?
C00S C00X H00C 105.1 . . ?
C00S C00X H00D 106.7 . . ?
H00C C00X H00D 109.5 . . ?
C0AA C00X C00S 124.1(15) . . ?
C0AA C00X H00C 102.5 . . ?
C0AA C00X H00D 108.3 . . ?
C00J C1 H1 120.3 . . ?
C00J C1 C2 119.4(6) . . ?
C2 C1 H1 120.3 . . ?
N00G C2 C1 123.9(7) . . ?
N00G C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
N00G C16 H16 118.7 . . ?
N00G C16 C34 122.7(13) . . ?
C34 C16 H16 118.7 . . ?
C00J C34 H34 119.7 . . ?
C16 C34 C00J 120.6(12) . . ?
C16 C34 H34 119.7 . . ?
C00I C14 H14 121.0 . . ?
C00I C14 C46 118.0(14) . . ?
C46 C14 H14 121.0 . . ?
C00I C25 H25 119.4 . . ?
C28 C25 C00I 121.2(12) . . ?
C28 C25 H25 119.4 . . ?
N00F C28 H28 118.3 . . ?
C25 C28 N00F 123.3(11) . . ?
C25 C28 H28 118.3 . . ?
N00F C46 C14 123.0(12) . . ?
N00F C46 H46 118.5 . . ?
C14 C46 H46 118.5 . . ?

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
Fe N00G C2 C1 171.9(7) . . . . ?
Fe N00G C16 C34 172.0(11) . . . . ?
Fe02 N00F C28 C25 172.7(10) . . . . ?
Fe02 N00F C46 C14 174.2(10) . . . . ?
Fe02 N00N C00V C00T 144.6(3) 11_577 . . 15_775 ?
Fe02 N00N C00V C00T 177.3(6) 11_577 . . . ?
Fe02 N00N C00V C00W -126.8(5) 11_577 . . 15_775 ?
Fe02 N00N C00W C00U 144.1(3) 11_577 . . 15_775 ?
Fe02 N00N C00W C00U 179.8(8) 11_577 . . . ?
Al03 Al04 O07 Al04 180.000(0) . . . 2_765 ?
Al03 Al04 O0A C00S -176.8(5) . . . . ?
Al03 O0A C00S C00X 97.2(8) . . . . ?
Al03 O0B C00L O0B 0(59) . . . 15_775 ?
Al03 O0B C00L O0E 0.000(2) . . . . ?
Al03 O0B C00L C00M 180.000(2) . . . . ?
Al03 O0C C00K O0C -13.0(7) . . . 10_556 ?
Al03 O0C C00K C00J 165.3(3) . . . . ?
Al04 Al03 O09 Al03 180.000(1) . . . 10_556 ?
Al04 Al03 O0A C00S 176.8(5) . . . . ?
Al04 O0A C00S C00X -86.9(8) . . . . ?
Al04 O0D C00H O0D -4.2(7) . . . 16_655 ?
Al04 O0D C00H C00I 174.9(3) . . . . ?
Al04 O0E C00L O0B 0.000(3) . . . 15_775 ?
Al04 O0E C00L O0B 0.000(3) . . . . ?
Al04 O0E C00L C00M 180.000(2) . . . . ?
O07 Al04 O0A Al03 111.48(10) . . . . ?
O07 Al04 O0A C00S -65.3(5) . . . . ?
O09 Al03 O0A Al04 -110.56(10) . . . . ?
O09 Al03 O0A C00S 66.2(5) . . . . ?
O0A Al03 O09 Al03 -140.51(6) . . . 10_556 ?
O0A Al03 O09 Al03 140.51(6) 15_775 . . 10_556 ?
O0A Al03 O0A Al04 -14.64(12) 15_775 . . . ?
O0A Al03 O0A C00S 162.1(5) 15_775 . . . ?
O0A Al04 O07 Al04 140.43(6) . . . 2_765 ?
O0A Al04 O07 Al04 -140.43(6) 15_775 . . 2_765 ?
O0A Al04 O0A Al03 14.62(12) 15_775 . . . ?
O0A Al04 O0A C00S -162.2(5) 15_775 . . . ?
O0A C00S C00X C0AA -179.9(14) . . . . ?
O0B Al03 O0A Al04 75.49(9) 15_775 . . . ?
O0B Al03 O0A Al04 75.49(9) . . . . ?
O0B Al03 O0A C00S -107.7(5) . . . . ?
O0B Al03 O0A C00S -107.7(5) 15_775 . . . ?
O0B O0B C00L O0E 0.0(5) 15_775 . . . ?
O0B O0B C00L C00M 0.0(5) 15_775 . . . ?
O0B C00L C00M C00T 29.2(4) . . . . ?
O0B C00L C00M C00T -29.2(4) 15_775 . . 15_775 ?
O0B C00L C00M C00T -29.2(4) . . . 15_775 ?
O0B C00L C00M C00T 29.2(4) 15_775 . . . ?
O0B C00L C00M C00U -143.5(5) 15_775 . . . ?
O0B C00L C00M C00U -143.5(5) . . . . ?
O0B C00L C00M C00U 143.5(5) 15_775 . . 15_775 ?
O0B C00L C00M C00U 143.5(5) . . . 15_775 ?
O0C Al03 O09 Al03 46.85(7) . . . 10_556 ?
O0C Al03 O09 Al03 -46.85(7) 15_775 . . 10_556 ?
O0C Al03 O0A Al04 25.8(6) . . . . ?
O0C Al03 O0A Al04 158.44(10) 15_775 . . . ?
O0C Al03 O0A C00S -157.4(6) . . . . ?
O0C Al03 O0A C00S -24.8(5) 15_775 . . . ?
O0D Al04 O07 Al04 46.54(8) . . . 2_765 ?
O0D Al04 O07 Al04 -46.54(8) 15_775 . . 2_765 ?
O0D Al04 O0A Al03 -157.41(10) . . . . ?
O0D Al04 O0A Al03 -30.3(6) 15_775 . . . ?
O0D Al04 O0A C00S 25.8(5) . . . . ?
O0D Al04 O0A C00S 152.9(6) 15_775 . . . ?
O0D C00H C00I C14 163.0(8) . . . . ?
O0D C00H C00I C14 -163.0(8) 16_655 . . 16_655 ?
O0D C00H C00I C14 -17.7(9) 16_655 . . . ?
O0D C00H C00I C14 17.7(9) . . . 16_655 ?
O0D C00H C00I C25 11.9(9) 16_655 . . . ?
O0D C00H C00I C25 -167.3(8) . . . . ?
O0D C00H C00I C25 167.3(8) 16_655 . . 16_655 ?
O0D C00H C00I C25 -11.9(9) . . . 16_655 ?
O0E Al04 O07 Al04 0.000(5) . . . 2_765 ?
O0E Al04 O0A Al03 -75.24(9) . . . . ?
O0E Al04 O0A C00S 108.0(5) . . . . ?
O0E C00L C00M C00T -150.8(4) . . . . ?
O0E C00L C00M C00T 150.8(4) . . . 15_775 ?
O0E C00L C00M C00U 36.5(5) . . . . ?
O0E C00L C00M C00U -36.5(5) . . . 15_775 ?
N00G C16 C34 C00J 3(2) . . . . ?
C00H C00I C14 C46 -179.9(9) . . . . ?
C00H C00I C25 C28 178.9(10) . . . . ?
C00I C14 C46 N00F 0.9(19) . . . . ?
C00I C25 C28 N00F 3(2) . . . . ?
C00J C1 C2 N00G 2.5(14) . . . . ?
C00K C00J C1 C2 -176.7(7) . . . . ?
C00K C00J C34 C16 -177.3(10) . . . . ?
C00L C00M C00T C00U 127.5(5) . . . 15_775 ?
C00L C00M C00T C00V -148.4(4) . . . 15_775 ?
C00L C00M C00T C00V 176.9(5) . . . . ?
C00L C00M C00U C00W -145.1(3) . . . 15_775 ?
C00L C00M C00U C00W -179.3(8) . . . . ?
C00M C00T C00V N00N 5.3(12) . . . . ?
C00M C00T C00V C00T 62.3(6) . . . 15_775 ?
C00M C00T C00V C00W -31.8(8) . . . 15_775 ?
C00M C00U C00W N00N 0.4(16) . . . . ?
C00M C00U C00W C00U 53.2(8) . . . 15_775 ?
C00T C00M C00T C00U -125.7(4) 15_775 . . 15_775 ?
C00T C00M C00T C00V -41.6(5) 15_775 . . 15_775 ?
C00T C00M C00T C00V -76.3(7) 15_775 . . . ?
C00T C00M C00U C00W 41.8(7) . . . 15_775 ?
C00T C00M C00U C00W 50.9(10) 15_775 . . . ?
C00T C00M C00U C00W 85.1(5) 15_775 . . 15_775 ?
C00T C00M C00U C00W 7.6(12) . . . . ?
C00U C00M C00T C00U -59.6(9) . . . 15_775 ?
C00U C00M C00T C00V -10.2(10) . . . . ?
C00U C00M C00T C00V 84.0(6) 15_775 . . 15_775 ?
C00U C00M C00T C00V 24.5(8) . . . 15_775 ?
C00U C00M C00T C00V 49.4(8) 15_775 . . . ?
C00U C00M C00U C00W -35.0(5) 15_775 . . 15_775 ?
C00U C00M C00U C00W -69.2(10) 15_775 . . . ?
C00U C00T C00V N00N 37.9(9) 15_775 . . . ?
C00U C00T C00V C00T 95.0(4) 15_775 . . 15_775 ?
C00U C00T C00V C00W 0.8(6) 15_775 . . 15_775 ?
C00V N00N C00V C00T 36.1(6) 15_775 . . 15_775 ?
C00V N00N C00V C00T 68.7(9) 15_775 . . . ?
C00V N00N C00V C00W 124.7(5) 15_775 . . 15_775 ?
C00V N00N C00W C00U -86.9(5) 15_775 . . 15_775 ?
C00V N00N C00W C00U -41.3(7) . . . 15_775 ?
C00V N00N C00W C00U -51.1(11) 15_775 . . . ?
C00V N00N C00W C00U -5.6(13) . . . . ?
C00V C00T C00V N00N -57.1(8) 15_775 . . . ?
C00V C00T C00V C00T 0.000(3) 15_775 . . 15_775 ?
C00V C00T C00V C00W -94.2(5) 15_775 . . 15_775 ?
C00W N00N C00V C00T -29.8(8) . . . 15_775 ?
C00W N00N C00V C00T -55.9(9) 15_775 . . . ?
C00W N00N C00V C00T -88.6(6) 15_775 . . 15_775 ?
C00W N00N C00V C00T 2.8(11) . . . . ?
C00W N00N C00V C00W 58.8(10) . . . 15_775 ?
C00W N00N C00W C00U 32.9(5) 15_775 . . 15_775 ?
C00W N00N C00W C00U 68.7(11) 15_775 . . . ?
C00W C00U C00W N00N -52.8(9) 15_775 . . . ?
C00W C00U C00W C00U 0.000(2) 15_775 . . 15_775 ?
C1 C00J C00K O0C -170.0(6) . . . 10_556 ?
C1 C00J C00K O0C 170.0(6) 10_556 . . . ?
C1 C00J C00K O0C -11.5(8) 10_556 . . 10_556 ?
C1 C00J C00K O0C 11.5(8) . . . . ?
C1 C00J C1 C2 23.1(14) 10_556 . . . ?
C2 N00G C2 C1 -27.0(14) 10_556 . . . ?
C16 N00G C16 C34 33(2) 10_556 . . . ?
C34 C00J C00K O0C 156.1(8) . . . 10_556 ?
C34 C00J C00K O0C 22.4(9) 10_556 . . 10_556 ?
C34 C00J C00K O0C -156.1(8) 10_556 . . . ?
C34 C00J C00K O0C -22.4(9) . . . . ?
C34 C00J C34 C16 -37(2) 10_556 . . . ?
C14 C00I C14 C46 -32.6(19) 16_655 . . . ?
C25 C00I C25 C28 21(2) 16_655 . . . ?
C28 N00F C28 C25 -27(2) 16_655 . . . ?
C46 N00F C46 C14 29.3(18) 16_655 . . . ?

_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 -0.281 -0.808 -0.557 4589.1 373.9 ?

_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.839
# start Validation Reply Form
_vrf_PLAT220_AlOC-151-1          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT315_AlOC-151-1          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C0AA Check   
RESPONSE: Due to the disordered end-group carbon of n-butanol is removed, 
but we are confident that the structure is valid
;
# 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_I2@AlOC-151
_audit_block_doi                 10.5517/ccdc.csd.cc2bjkl1
_database_code_depnum_ccdc_archive 'CCDC 2160873'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         'C84 H80 Al8 Cl6 Fe3 N12 O36, 0.458(I12)'
_chemical_formula_sum            'C100 H120 Al8 Cl6 Fe3 I5.50 N12 O36'
_chemical_formula_weight         3360.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe Cl I 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.0217(4)
_cell_length_b                   22.0217(4)
_cell_length_c                   18.4702(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8957.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3567
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      70.7590
_cell_measurement_theta_min      2.8380
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    11.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25200
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3335
_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  0.0902
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.235
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 127.00   0.50    1.45    --   55.09  88.00 -57.00   52
  2  ω     36.00 134.00   0.50    1.45    --   55.09  66.00-162.00  196
  3  ω     39.00  64.00   0.50    1.45    --  110.19 -61.00-150.00   50
  4  ω     34.00  66.00   0.50    1.45    --  110.19 -61.00-120.00   64
  5  ω     26.00  52.00   0.50    1.45    --  110.19 -45.00-120.00   52
  6  ω     27.00  52.00   0.50    1.45    --  110.19 -45.00 -60.00   50
  7  ω     26.00  54.00   0.50    1.45    --  110.19 -45.00-180.00   56
  8  ω     34.00  71.00   0.50    1.45    --  110.19 -61.00 -30.00   74
  9  ω     44.00  72.00   0.50    1.45    --  110.19 -61.00  60.00   56
 10  ω     28.00  53.00   0.50    1.45    --  110.19 -45.00 120.00   50
 11  ω     29.00  54.00   0.50    1.45    --  110.19 -45.00  60.00   50
 12  ω     26.00  51.00   0.50    1.45    --  110.19 -45.00 -30.00   50
 13  ω     27.00  52.00   0.50    1.45    --  110.19 -45.00-150.00   50
 14  ω    -19.00  23.00   0.50    1.45    --  -55.09  19.00-150.00   84
 15  ω   -173.00 -98.00   0.50    1.45    -- -104.50 -88.00-173.00  150
 16  ω   -170.00-119.00   0.50    1.45    -- -104.50 -70.00 -68.00  102
 17  ω   -103.00 -72.00   0.50    1.45    -- -104.50 -70.00 -68.00   62
 18  ω     -7.00  21.00   0.50    1.45    --  -55.09  19.00  30.00   56
 19  ω    -86.00 -60.00   0.50    0.36    --    0.00-178.00-180.00   52
 20  ω    -94.00 -44.00   0.50    0.36    --    0.00-178.00-120.00  100
;
_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      0.0549302000
_diffrn_orient_matrix_UB_12      0.0339742000
_diffrn_orient_matrix_UB_13      -0.0321250000
_diffrn_orient_matrix_UB_21      -0.0027606000
_diffrn_orient_matrix_UB_22      -0.0405042000
_diffrn_orient_matrix_UB_23      -0.0678427000
_diffrn_orient_matrix_UB_31      -0.0432596000
_diffrn_orient_matrix_UB_32      0.0457966000
_diffrn_orient_matrix_UB_33      -0.0363490000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4001
_reflns_number_total             4642
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.500
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.2259
_refine_ls_R_factor_gt           0.2154
_refine_ls_restrained_S_all      2.276
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5111
_refine_ls_wR_factor_ref         0.5195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12A,H12B} of C12, All O(H) groups
 At 1.5 times of:
  {H13A,H13B} of C13
2. Restrained distances
 C7-C6
 1.51 with sigma of 0.02
 I7-I10
 2.8 with sigma of 0.01
3. Rigid bond restraints
 O5, Al05
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(I3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N00S) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(I11) \\sim Ueq, Uanis(I7) \\sim Ueq, Uanis(I8) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(I5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 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
5. Others
 Fixed Sof: C9(0.5) H9(0.5) C11(0.5) H11(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 C2(0.5) H2(0.5) I2(0.0625) I3(0.0625) I1(0.0625) I7(0.1) I10(0.1) C1(0.5)
 H1(0.5) C5(0.5) H5A(0.5) I5(0.1) I8(0.1) I11(0.1)
6.a Riding coordinates:
 O5(H5), O6(H6), C9(H9), C13(H13A,H13B), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C11(H11), C4(H4), C3(H3), C2(H2), C5(H5A)
;
_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
Fe2 Fe 0.500000 0.500000 0.000000 0.0236(10) Uani 1 8 d S T P . .
Fe1 Fe 0.78019(10) 0.71981(10) 0.500000 0.0295(9) Uani 1 4 d S T P . .
Cl2 Cl 0.500000 0.500000 -0.1253(3) 0.0354(12) Uani 1 4 d S T P . .
Al04 Al 0.62032(12) 0.87968(12) 0.0909(2) 0.0164(9) Uani 1 2 d S T P . .
Al05 Al 0.55281(13) 0.94719(13) 0.19895(19) 0.0183(9) Uani 1 2 d S TU P . .
Cl1 Cl 0.8490(3) 0.7969(3) 0.500000 0.0593(14) Uani 1 2 d S T P . .
O5 O 0.500000 1.000000 0.1538(8) 0.0213(15) Uani 1 4 d S TU P . .
H5 H 0.500000 1.000000 0.106206 0.026 Uiso 1 4 d R U P . .
O1 O 0.5803(4) 1.0092(4) 0.2617(4) 0.0286(17) Uani 1 1 d . . . . .
O4 O 0.6192(3) 0.9565(3) 0.1348(3) 0.0206(15) Uani 1 1 d . . . . .
O3 O 0.6565(3) 0.8435(3) 0.1770(5) 0.0199(19) Uani 1 2 d S TU P . .
O6 O 0.5933(4) 0.9067(4) 0.000000 0.013(2) Uani 1 4 d S TU P . .
H6 H 0.565046 0.935000 0.000000 0.015 Uiso 1 4 d R U P . .
O2 O 0.6046(3) 0.8954(3) 0.2602(5) 0.024(2) Uani 1 2 d S T P . .
O7 O 0.6126(4) 0.7980(3) 0.0605(4) 0.0281(18) Uani 1 1 d . . . . .
N2 N 0.5416(6) 0.5909(6) 0.000000 0.031(3) Uani 1 2 d S T P . .
C7 C 0.5592(4) 1.0592(4) 0.2793(7) 0.019(3) Uani 1 2 d DS T P A .
C8 C 0.6427(4) 0.8573(4) 0.2421(7) 0.017(3) Uani 1 2 d S TU P . .
N1 N 0.8335(4) 0.6665(4) 0.5817(7) 0.0249(15) Uani 1 2 d S TU P . .
C14 C 0.6041(7) 0.7729(8) 0.000000 0.028(3) Uani 1 2 d S T P . .
C6 C 0.5976(4) 1.0976(4) 0.3291(7) 0.024(3) Uani 1 2 d DS T P . .
C10 C 0.6747(5) 0.8253(5) 0.3027(9) 0.030(3) Uani 1 2 d S TU P . .
C15 C 0.5836(7) 0.7082(7) 0.000000 0.027(3) Uani 1 2 d S T P . .
N00S N 0.7334(4) 0.7666(4) 0.4124(7) 0.0283(15) Uani 1 2 d S TU P . .
C17 C 0.5654(11) 0.6183(10) -0.0609(13) 0.085(6) Uani 1 1 d . U . . .
H17 H 0.565029 0.596456 -0.105224 0.102 Uiso 1 1 calc R U . . .
C9 C 0.6879(12) 0.8536(11) 0.3643(11) 0.033(5) Uani 0.5 1 d . . P . .
H9 H 0.681395 0.896174 0.368143 0.040 Uiso 0.5 1 d R U P . .
C16 C 0.5889(10) 0.6743(9) -0.0602(11) 0.071(5) Uani 1 1 d . U . . .
H16 H 0.609143 0.689906 -0.101692 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6612(9) 1.0055(11) 0.1318(13) 0.092(8) Uani 1 1 d . . . . .
H12A H 0.639491 1.043250 0.145106 0.110 Uiso 1 1 calc R U . . .
H12B H 0.674948 1.010064 0.081015 0.110 Uiso 1 1 calc R U . . .
C11 C 0.6954(11) 0.7664(10) 0.2891(11) 0.030(4) Uani 0.5 1 d . U P . .
H11 H 0.685714 0.724621 0.283637 0.036 Uiso 0.5 1 calc R U P . .
C4 C 0.6424(12) 1.0685(14) 0.3727(16) 0.043(6) Uani 0.5 1 d . U P A 1
H4 H 0.649204 1.025995 0.369905 0.051 Uiso 0.5 1 calc R U P A 1
C13 C 0.7167(12) 1.0000(15) 0.1794(17) 0.111(9) Uani 1 1 d . U . . .
H13A H 0.733500 0.958886 0.177139 0.167 Uiso 1 1 d R U . . .
H13B H 0.706929 1.010136 0.229759 0.167 Uiso 1 1 d R U . . .
C3 C 0.6756(12) 1.1052(10) 0.4193(12) 0.032(5) Uani 0.5 1 d . U P A 1
H3 H 0.704261 1.087752 0.451606 0.039 Uiso 0.5 1 calc R U P A 1
C2 C 0.6959(15) 1.1275(15) 0.3757(17) 0.051(7) Uani 0.5 1 d . U P A 2
H2 H 0.739031 1.125565 0.375159 0.062 Uiso 0.5 1 calc R U P A 2
I2 I 0.6413(2) 1.1413(2) 0.000000 0.071(3) Uani 0.25 4 d S T P . .
I3 I 0.7285(3) 1.2285(3) 0.0337(10) 0.077(4) Uani 0.125 2 d S TU P . .
I1 I 0.5444(4) 1.0444(4) 0.000000 0.073(3) Uani 0.25 4 d S T P . .
I7 I 0.6269(3) 0.9691(3) 0.4611(4) 0.0227(13) Uani 0.1 1 d D U P B 1
I10 I 0.7476(4) 0.9528(5) 0.4182(6) 0.057(2) Uani 0.1 1 d D U P B 1
C1 C 0.7169(10) 0.8231(10) 0.4202(11) 0.027(4) Uani 0.5 1 d . U P . .
H1 H 0.724756 0.843395 0.464596 0.033 Uiso 0.5 1 d R U P . .
C5 C 0.6604(12) 1.0892(12) 0.3316(16) 0.038(5) Uani 0.5 1 d . U P A 2
H5A H 0.679063 1.058044 0.303848 0.046 Uiso 0.5 1 calc R U P A 2
I5 I 0.500000 1.000000 0.4763(10) 0.185(7) Uani 0.4 4 d S TU P . .
I8 I 0.6580(4) 0.9665(3) 0.4576(4) 0.0286(15) Uani 0.1 1 d . U P C 2
I11 I 0.7698(7) 0.9572(7) 0.3859(9) 0.078(3) Uani 0.1 1 d . U P C 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
Fe2 Cl2 2.315(6) . ?
Fe2 Cl2 2.315(6) 9_665 ?
Fe2 N2 2.201(14) 3_655 ?
Fe2 N2 2.201(14) 11_565 ?
Fe2 N2 2.201(14) 9_665 ?
Fe2 N2 2.201(14) . ?
Fe1 Cl1 2.276(6) 15_775 ?
Fe1 Cl1 2.275(6) . ?
Fe1 N1 2.242(13) . ?
Fe1 N1 2.242(13) 10_556 ?
Fe1 N00S 2.178(13) 10_556 ?
Fe1 N00S 2.178(13) . ?
Al04 Al05 2.899(5) . ?
Al04 O4 1.876(7) 15_775 ?
Al04 O4 1.876(7) . ?
Al04 O3 1.950(10) . ?
Al04 O6 1.877(7) . ?
Al04 O7 1.891(7) 15_775 ?
Al04 O7 1.891(7) . ?
Al05 O5 1.844(7) . ?
Al05 O1 1.890(7) 15_775 ?
Al05 O1 1.890(7) . ?
Al05 O4 1.893(7) 15_775 ?
Al05 O4 1.893(7) . ?
Al05 O2 1.970(10) . ?
O5 H5 0.8797 . ?
O1 C7 1.239(9) . ?
O4 C12 1.42(2) . ?
O3 C8 1.276(16) . ?
O6 H6 0.8805 . ?
O2 C8 1.234(17) . ?
O7 C14 1.262(10) . ?
N2 C17 1.38(3) . ?
N2 C17 1.38(3) 10 ?
C7 C6 1.509(13) . ?
C8 C10 1.500(18) . ?
N1 C3 1.37(3) 12_756 ?
N1 C3 1.37(3) 5_646 ?
N1 C2 1.33(3) 12_756 ?
N1 C2 1.33(3) 5_646 ?
C14 C15 1.49(2) . ?
C6 C4 1.42(3) . ?
C6 C4 1.42(3) 16_565 ?
C6 C5 1.40(3) . ?
C6 C5 1.40(3) 16_565 ?
C10 C9 1.33(3) . ?
C10 C9 1.33(3) 15_775 ?
C10 C11 1.40(3) 15_775 ?
C10 C11 1.40(3) . ?
C15 C16 1.34(2) . ?
C15 C16 1.34(2) 10 ?
N00S C1 1.30(3) 15_775 ?
N00S C1 1.30(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.34(3) . ?
C9 H9 0.9502 . ?
C9 C11 2.03(3) 15_775 ?
C9 C1 1.39(3) . ?
C16 H16 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.51(4) . ?
C11 C11 1.19(5) 15_775 ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.39(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9801 . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C2 C5 1.41(4) . ?
I2 I3 2.785(13) 7_455 ?
I2 I3 2.785(13) . ?
I2 I3 2.785(13) 10 ?
I2 I1 3.019(14) . ?
I1 I1 2.77(2) 9_675 ?
I7 I7 2.991(14) 15_775 ?
I7 I10 2.796(8) . ?
I7 I5 3.101(10) 9_676 ?
I7 I5 2.891(7) . ?
I7 I5 3.101(10) 8_666 ?
I7 I5 3.101(10) 7_456 ?
I7 I5 3.101(10) 10_556 ?
I7 I5 2.891(7) 16_565 ?
I10 H9 2.1300 . ?
I10 I10 3.02(2) 10_556 ?
C1 H1 0.9500 . ?
C5 H5A 0.9500 . ?
I5 I5 0.00(4) 16_565 ?
I8 I11 2.804(18) . ?

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
Cl2 Fe2 Cl2 180.0 9_665 . ?
N2 Fe2 Cl2 90.0 11_565 . ?
N2 Fe2 Cl2 90.0 3_655 9_665 ?
N2 Fe2 Cl2 90.0 9_665 . ?
N2 Fe2 Cl2 90.0 3_655 . ?
N2 Fe2 Cl2 90.0 9_665 9_665 ?
N2 Fe2 Cl2 90.0 . . ?
N2 Fe2 Cl2 90.0 11_565 9_665 ?
N2 Fe2 Cl2 90.0 . 9_665 ?
N2 Fe2 N2 180.0 9_665 . ?
N2 Fe2 N2 90.0 3_655 . ?
N2 Fe2 N2 89.998(1) 11_565 . ?
N2 Fe2 N2 180.0(3) 11_565 3_655 ?
N2 Fe2 N2 90.000(1) 9_665 3_655 ?
N2 Fe2 N2 90.000(1) 9_665 11_565 ?
Cl1 Fe1 Cl1 173.5(3) . 15_775 ?
N1 Fe1 Cl1 92.42(12) . 15_775 ?
N1 Fe1 Cl1 92.42(12) 10_556 . ?
N1 Fe1 Cl1 92.42(12) 10_556 15_775 ?
N1 Fe1 Cl1 92.42(12) . . ?
N1 Fe1 N1 84.5(6) 10_556 . ?
N00S Fe1 Cl1 87.81(11) 10_556 . ?
N00S Fe1 Cl1 87.81(11) . 15_775 ?
N00S Fe1 Cl1 87.81(11) 10_556 15_775 ?
N00S Fe1 Cl1 87.81(11) . . ?
N00S Fe1 N1 174.3(5) 10_556 10_556 ?
N00S Fe1 N1 89.8(5) . 10_556 ?
N00S Fe1 N1 174.3(5) . . ?
N00S Fe1 N1 89.7(5) 10_556 . ?
N00S Fe1 N00S 96.0(7) 10_556 . ?
O4 Al04 Al05 39.9(2) . . ?
O4 Al04 Al05 39.9(2) 15_775 . ?
O4 Al04 O4 77.8(4) 15_775 . ?
O4 Al04 O3 91.2(3) 15_775 . ?
O4 Al04 O3 91.2(3) . . ?
O4 Al04 O6 95.5(4) 15_775 . ?
O4 Al04 O6 95.5(4) . . ?
O4 Al04 O7 93.4(3) . 15_775 ?
O4 Al04 O7 169.8(3) . . ?
O4 Al04 O7 169.8(3) 15_775 15_775 ?
O4 Al04 O7 93.4(3) 15_775 . ?
O3 Al04 Al05 81.8(3) . . ?
O6 Al04 Al05 106.9(4) . . ?
O6 Al04 O3 171.3(5) . . ?
O6 Al04 O7 90.5(3) . 15_775 ?
O6 Al04 O7 90.5(3) . . ?
O7 Al04 Al05 130.2(3) . . ?
O7 Al04 Al05 130.2(3) 15_775 . ?
O7 Al04 O3 83.7(3) 15_775 . ?
O7 Al04 O3 83.7(3) . . ?
O7 Al04 O7 94.8(5) . 15_775 ?
O5 Al05 Al04 109.6(4) . . ?
O5 Al05 O1 91.3(4) . . ?
O5 Al05 O1 91.3(4) . 15_775 ?
O5 Al05 O4 97.8(4) . . ?
O5 Al05 O4 97.8(4) . 15_775 ?
O5 Al05 O2 171.8(5) . . ?
O1 Al05 Al04 128.9(3) 15_775 . ?
O1 Al05 Al04 128.9(3) . . ?
O1 Al05 O1 95.0(5) . 15_775 ?
O1 Al05 O4 93.3(3) . . ?
O1 Al05 O4 167.5(4) 15_775 . ?
O1 Al05 O4 167.5(4) . 15_775 ?
O1 Al05 O4 93.3(3) 15_775 15_775 ?
O1 Al05 O2 83.2(3) . . ?
O1 Al05 O2 83.2(3) 15_775 . ?
O4 Al05 Al04 39.5(2) . . ?
O4 Al05 Al04 39.5(2) 15_775 . ?
O4 Al05 O4 77.0(4) 15_775 . ?
O4 Al05 O2 88.6(3) 15_775 . ?
O4 Al05 O2 88.6(3) . . ?
O2 Al05 Al04 78.6(3) . . ?
Al05 O5 Al05 126.3(8) 2_675 . ?
Al05 O5 H5 116.9 2_675 . ?
Al05 O5 H5 116.9 . . ?
C7 O1 Al05 133.1(7) . . ?
Al04 O4 Al05 100.6(3) . . ?
C12 O4 Al04 131.2(9) . . ?
C12 O4 Al05 127.5(8) . . ?
C8 O3 Al04 125.0(8) . . ?
Al04 O6 Al04 126.7(7) 10 . ?
Al04 O6 H6 116.6 . . ?
Al04 O6 H6 116.6 10 . ?
C8 O2 Al05 129.2(9) . . ?
C14 O7 Al04 133.9(9) . . ?
C17 N2 Fe2 123.8(10) 10 . ?
C17 N2 Fe2 123.8(10) . . ?
C17 N2 C17 109(2) 10 . ?
O1 C7 O1 126.7(12) 16_565 . ?
O1 C7 C6 116.6(6) 16_565 . ?
O1 C7 C6 116.6(6) . . ?
O3 C8 C10 118.6(12) . . ?
O2 C8 O3 125.4(11) . . ?
O2 C8 C10 115.9(12) . . ?
C3 N1 Fe1 115.6(11) 5_646 . ?
C3 N1 Fe1 115.6(11) 12_756 . ?
C3 N1 C3 107(2) 12_756 5_646 ?
C2 N1 Fe1 118.7(15) 12_756 . ?
C2 N1 Fe1 118.7(15) 5_646 . ?
C2 N1 C3 45.5(17) 5_646 5_646 ?
C2 N1 C3 125.6(19) 12_756 5_646 ?
O7 C14 O7 124.8(15) 10 . ?
O7 C14 C15 117.6(8) . . ?
O7 C14 C15 117.6(8) 10 . ?
C4 C6 C7 118.7(13) . . ?
C4 C6 C7 118.7(13) 16_565 . ?
C4 C6 C4 108(2) 16_565 . ?
C5 C6 C7 120.1(12) 16_565 . ?
C5 C6 C7 120.1(12) . . ?
C5 C6 C4 40.2(15) 16_565 16_565 ?
C5 C6 C4 121.2(17) . 16_565 ?
C5 C6 C5 105(2) . 16_565 ?
C9 C10 C8 121.4(14) . . ?
C9 C10 C8 121.4(14) 15_775 . ?
C9 C10 C9 58(2) . 15_775 ?
C9 C10 C11 96.1(16) 15_775 . ?
C9 C10 C11 121.3(17) . . ?
C9 C10 C11 96.1(16) . 15_775 ?
C9 C10 C11 121.3(17) 15_775 15_775 ?
C11 C10 C8 117.1(14) 15_775 . ?
C11 C10 C8 117.1(14) . . ?
C11 C10 C11 50(2) 15_775 . ?
C16 C15 C14 120.1(11) 10 . ?
C16 C15 C14 120.1(11) . . ?
C16 C15 C16 112(2) 10 . ?
C1 N00S Fe1 120.1(12) 15_775 . ?
C1 N00S Fe1 120.1(12) . . ?
C1 N00S C1 57(2) . 15_775 ?
N2 C17 H17 118.5 . . ?
C16 C17 N2 123(2) . . ?
C16 C17 H17 118.5 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C11 43.2(12) . 15_775 ?
C10 C9 C1 121(2) . . ?
C11 C9 H9 130.6 15_775 . ?
C1 C9 H9 119.4 . . ?
C1 C9 C11 91.3(17) . 15_775 ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(19) . . ?
C17 C16 H16 120.5 . . ?
O4 C12 H12A 108.2 . . ?
O4 C12 H12B 108.2 . . ?
O4 C12 C13 116(2) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C10 C11 H11 147.6 . . ?
C11 C11 C10 64.8(11) 15_775 . ?
C11 C11 H11 147.6 15_775 . ?
C6 C4 H4 121.5 . . ?
C3 C4 C6 117(2) . . ?
C3 C4 H4 121.5 . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.5 . . ?
N1 C3 C4 119(2) 11_576 . ?
N1 C3 H3 120.3 11_576 . ?
C4 C3 H3 120.3 . . ?
N1 C2 H2 121.4 11_576 . ?
N1 C2 C5 117(3) 11_576 . ?
C5 C2 H2 121.4 . . ?
I3 I2 I3 25.8(7) . 7_455 ?
I3 I2 I3 0.0(8) 10 7_455 ?
I3 I2 I3 25.8(7) . 10 ?
I3 I2 I1 167.1(4) . . ?
I3 I2 I1 167.1(4) 7_455 . ?
I3 I2 I1 167.1(4) 10 . ?
I1 I1 I2 180.0 9_675 . ?
I7 I7 I5 61.17(14) 15_775 8_666 ?
I7 I7 I5 61.17(14) 15_775 9_676 ?
I7 I7 I5 61.17(14) 15_775 10_556 ?
I7 I7 I5 61.17(14) 15_775 7_456 ?
I10 I7 I7 125.5(3) . 15_775 ?
I10 I7 I5 167.6(5) . . ?
I10 I7 I5 167.6(5) . 16_565 ?
I10 I7 I5 172.1(4) . 8_666 ?
I10 I7 I5 172.1(4) . 7_456 ?
I10 I7 I5 172.1(4) . 9_676 ?
I10 I7 I5 172.1(4) . 10_556 ?
I5 I7 I7 58.84(13) . 15_775 ?
I5 I7 I7 58.84(13) 16_565 15_775 ?
I5 I7 I5 16.3(7) 16_565 10_556 ?
I5 I7 I5 16.3(7) . 8_666 ?
I5 I7 I5 16.3(7) . 10_556 ?
I5 I7 I5 0.0 10_556 9_676 ?
I5 I7 I5 0.0 8_666 10_556 ?
I5 I7 I5 0.0 16_565 . ?
I5 I7 I5 16.3(7) . 9_676 ?
I5 I7 I5 16.3(7) 16_565 8_666 ?
I5 I7 I5 0.0 8_666 9_676 ?
I5 I7 I5 0.0 7_456 9_676 ?
I5 I7 I5 16.3(7) 16_565 7_456 ?
I5 I7 I5 0.0 7_456 10_556 ?
I5 I7 I5 0.0 8_666 7_456 ?
I5 I7 I5 16.3(7) 16_565 9_676 ?
I5 I7 I5 16.3(7) . 7_456 ?
I7 I10 H9 63.1 . . ?
I7 I10 I10 73.6(3) . 10_556 ?
I10 I10 H9 115.7 10_556 . ?
N00S C1 C9 120.5(19) . . ?
N00S C1 C9 92.7(15) . 15_775 ?
N00S C1 H1 119.7 . . ?
C9 C1 C9 43.4(18) . 15_775 ?
C9 C1 H1 119.8 . . ?
C9 C1 H1 133.2 15_775 . ?
C6 C5 C2 119(2) . . ?
C6 C5 H5A 120.3 . . ?
C2 C5 H5A 120.3 . . ?
I7 I5 I7 168.8(8) 16_565 15_775 ?
I7 I5 I7 117.4(3) . 7_456 ?
I7 I5 I7 57.7(3) 8_666 10_556 ?
I7 I5 I7 62.3(3) 16_565 2_675 ?
I7 I5 I7 117.4(3) 15_775 9_676 ?
I7 I5 I7 116.5(3) 15_775 2_675 ?
I7 I5 I7 27.5(3) 16_565 7_456 ?
I7 I5 I7 116.5(3) 16_565 . ?
I7 I5 I7 104.9(4) 9_676 8_666 ?
I7 I5 I7 62.3(3) 15_775 . ?
I7 I5 I7 163.7(7) . 9_676 ?
I7 I5 I7 168.8(8) 2_675 . ?
I7 I5 I7 163.7(7) 16_565 8_666 ?
I7 I5 I7 27.5(3) 2_675 9_676 ?
I7 I5 I7 117.4(3) 2_675 8_666 ?
I7 I5 I7 67.2(3) 2_675 7_456 ?
I7 I5 I7 136.2(7) 7_456 8_666 ?
I7 I5 I7 27.5(3) . 10_556 ?
I7 I5 I7 117.4(3) 16_565 10_556 ?
I7 I5 I7 57.7(3) 7_456 9_676 ?
I7 I5 I7 163.7(7) 2_675 10_556 ?
I7 I5 I7 67.2(3) 16_565 9_676 ?
I7 I5 I7 104.9(4) 7_456 10_556 ?
I7 I5 I7 27.5(3) 15_775 8_666 ?
I7 I5 I7 163.7(7) 15_775 7_456 ?
I7 I5 I7 136.2(7) 9_676 10_556 ?
I7 I5 I7 67.2(3) . 8_666 ?
I7 I5 I7 67.2(3) 15_775 10_556 ?
I5 I5 I7 0(10) 16_565 10_556 ?
I5 I5 I7 0(10) 16_565 2_675 ?
I5 I5 I7 0(10) 16_565 16_565 ?
I5 I5 I7 0(10) 16_565 . ?
I5 I5 I7 0(10) 16_565 9_676 ?
I5 I5 I7 0(10) 16_565 15_775 ?
I5 I5 I7 0(10) 16_565 7_456 ?
I5 I5 I7 0(10) 16_565 8_666 ?

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
Fe2 N2 C17 C16 178.0(18) . . . . ?
Fe1 N00S C1 C9 -145.8(8) . . . 15_775 ?
Fe1 N00S C1 C9 179.0(17) . . . . ?
Al04 Al05 O5 Al05 180.000(1) . . . 2_675 ?
Al04 Al05 O1 C7 134.8(11) . . . . ?
Al04 Al05 O4 C12 -170.9(17) . . . . ?
Al04 O4 C12 C13 -80(2) . . . . ?
Al04 O3 C8 O2 0.000(5) . . . . ?
Al04 O3 C8 C10 180.000(4) . . . . ?
Al04 O7 C14 O7 18(2) . . . 10 ?
Al04 O7 C14 C15 -163.5(10) . . . . ?
Al05 Al04 O4 C12 170.4(18) . . . . ?
Al05 Al04 O6 Al04 180.000(1) . . . 10 ?
Al05 Al04 O7 C14 124.6(12) . . . . ?
Al05 O1 C7 O1 5(2) . . . 16_565 ?
Al05 O1 C7 C6 -176.8(9) . . . . ?
Al05 O4 C12 C13 88(2) . . . . ?
Al05 O2 C8 O3 0.000(6) . . . . ?
Al05 O2 C8 C10 180.000(3) . . . . ?
O5 Al05 O1 C7 18.1(12) . . . . ?
O5 Al05 O4 Al04 -111.5(4) . . . . ?
O5 Al05 O4 C12 77.6(16) . . . . ?
O1 Al05 O5 Al05 47.5(3) 15_775 . . 2_675 ?
O1 Al05 O5 Al05 -47.5(3) . . . 2_675 ?
O1 Al05 O1 C7 -73.4(12) 15_775 . . . ?
O1 Al05 O4 Al04 156.7(4) . . . . ?
O1 Al05 O4 Al04 24.9(18) 15_775 . . . ?
O1 Al05 O4 C12 -146(2) 15_775 . . . ?
O1 Al05 O4 C12 -14.2(16) . . . . ?
O1 C7 C6 C4 -22(2) . . . . ?
O1 C7 C6 C4 156.2(18) 16_565 . . . ?
O1 C7 C6 C4 22(2) 16_565 . . 16_565 ?
O1 C7 C6 C4 -156.2(18) . . . 16_565 ?
O1 C7 C6 C5 24(2) . . . . ?
O1 C7 C6 C5 -157.4(17) 16_565 . . . ?
O1 C7 C6 C5 157.4(17) . . . 16_565 ?
O1 C7 C6 C5 -24(2) 16_565 . . 16_565 ?
O4 Al04 O4 Al05 15.3(4) 15_775 . . . ?
O4 Al04 O4 C12 -174.3(16) 15_775 . . . ?
O4 Al04 O6 Al04 140.9(2) . . . 10 ?
O4 Al04 O6 Al04 -140.9(2) 15_775 . . 10 ?
O4 Al04 O7 C14 107.4(12) 15_775 . . . ?
O4 Al04 O7 C14 138(2) . . . . ?
O4 Al05 O5 Al05 -141.1(2) . . . 2_675 ?
O4 Al05 O5 Al05 141.1(2) 15_775 . . 2_675 ?
O4 Al05 O1 C7 154.9(16) 15_775 . . . ?
O4 Al05 O1 C7 115.9(12) . . . . ?
O4 Al05 O4 Al04 -15.3(4) 15_775 . . . ?
O4 Al05 O4 C12 173.9(16) 15_775 . . . ?
O3 Al04 O4 Al05 -75.7(3) . . . . ?
O3 Al04 O4 C12 94.7(17) . . . . ?
O3 Al04 O7 C14 -161.8(13) . . . . ?
O3 C8 C10 C9 145.3(16) . . . . ?
O3 C8 C10 C9 -145.3(16) . . . 15_775 ?
O3 C8 C10 C11 28.5(13) . . . 15_775 ?
O3 C8 C10 C11 -28.5(13) . . . . ?
O6 Al04 O4 Al05 109.8(3) . . . . ?
O6 Al04 O4 C12 -79.8(17) . . . . ?
O6 Al04 O7 C14 11.8(13) . . . . ?
O2 Al05 O1 C7 -155.9(12) . . . . ?
O2 Al05 O4 Al04 73.6(3) . . . . ?
O2 Al05 O4 C12 -97.2(16) . . . . ?
O2 C8 C10 C9 -34.7(16) . . . . ?
O2 C8 C10 C9 34.7(16) . . . 15_775 ?
O2 C8 C10 C11 -151.5(13) . . . 15_775 ?
O2 C8 C10 C11 151.5(13) . . . . ?
O7 Al04 O4 Al05 -159.4(4) 15_775 . . . ?
O7 Al04 O4 Al05 -16(2) . . . . ?
O7 Al04 O4 C12 11.0(17) 15_775 . . . ?
O7 Al04 O4 C12 155(2) . . . . ?
O7 Al04 O6 Al04 47.4(3) 15_775 . . 10 ?
O7 Al04 O6 Al04 -47.4(3) . . . 10 ?
O7 Al04 O7 C14 -78.7(13) 15_775 . . . ?
O7 C14 C15 C16 16(2) 10 . . . ?
O7 C14 C15 C16 -162.6(16) . . . . ?
O7 C14 C15 C16 -16(2) . . . 10 ?
O7 C14 C15 C16 162.6(16) 10 . . 10 ?
N2 C17 C16 C15 -7(4) . . . . ?
C7 C6 C4 C3 -178(2) . . . . ?
C7 C6 C5 C2 177(2) . . . . ?
C8 C10 C9 C11 -126.9(15) . . . 15_775 ?
C8 C10 C9 C1 179.3(18) . . . . ?
C8 C10 C11 C11 103.9(10) . . . 15_775 ?
N1 C2 C5 C6 6(4) 11_576 . . . ?
C14 C15 C16 C17 -174.2(19) . . . . ?
C6 C4 C3 N1 -4(4) . . . 11_576 ?
C10 C9 C1 N00S 2(4) . . . . ?
C10 C9 C1 C9 -55(2) . . . 15_775 ?
C17 N2 C17 C16 -22(4) 10 . . . ?
C9 C10 C9 C11 123.3(14) 15_775 . . 15_775 ?
C9 C10 C9 C1 69(3) 15_775 . . . ?
C9 C10 C11 C11 -126.2(13) 15_775 . . 15_775 ?
C9 C10 C11 C11 -69.9(16) . . . 15_775 ?
C16 C15 C16 C17 37(3) 10 . . . ?
C11 C10 C9 C11 47(2) . . . 15_775 ?
C11 C10 C9 C1 -54(3) 15_775 . . . ?
C11 C10 C9 C1 -7(3) . . . . ?
C11 C9 C1 N00S -32(2) 15_775 . . . ?
C11 C9 C1 C9 -88.5(10) 15_775 . . 15_775 ?
C4 C6 C4 C3 -40(4) 16_565 . . . ?
C1 N00S C1 C9 -73(2) 15_775 . . . ?
C1 N00S C1 C9 -37.4(13) 15_775 . . 15_775 ?
C5 C6 C5 C2 38(4) 16_565 . . . ?

_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 -0.418 -0.286 -0.564 2737.5 1216.7 ?

_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 2.081
_oxdiff_exptl_absorpt_empirical_full_min 0.501
# start Validation Reply Form
_vrf_PLAT082_I2@AlOC-151         
;
PROBLEM: High R1 Value ..................................       0.22 Report   
RESPONSE: We made several attempts to obtain better quality data for this structure,
however, due to the high temperature iodine steam treatment, resulting in disorder,
poor crystal quality ect. the R1 value is high. There is no problem with the data before 
processing, and we are sure that the structure is reliable.
;
_vrf_PLAT084_I2@AlOC-151         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: We made several attempts to obtain better quality data for this structure,
however, due to the high temperature iodine steam treatment, resulting in disorder,
poor crystal quality ect. the wR2 value is high. There is no problem with the data before 
processing, and we are sure that the structure is reliable.
;
_vrf_PLAT220_I2@AlOC-151         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT342_I2@AlOC-151         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02329 Ang.      
RESPONSE: the carbon atoms of C-C bonds in the host framework structure don't 
have large disorder. considering the relatively large R(int) of the dataset, the alert
is most likely caused by poor data quality.
;
# 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-153
_audit_block_doi                 10.5517/ccdc.csd.cc2bc8bb
_database_code_depnum_ccdc_archive 'CCDC 2155781'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         '0.5(C184 H184 Al16 Cl12 N24 Ni6 O72), Cl2'
_chemical_formula_sum            'C92 H92 Al8 Cl8 N12 Ni3 O36'
_chemical_formula_weight         2617.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Ni 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 0.0137 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'
Cl Cl 0.3281 0.5435 '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'
Ni Ni -1.3357 3.2904 '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           100
_space_group_name_H-M_alt        'P 4 b m'
_space_group_name_Hall           'P 4 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   21.8334(3)
_cell_length_b                   21.8334(3)
_cell_length_c                   18.3026(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8724.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7175
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.2250
_cell_measurement_theta_min      2.4900
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40259
_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 greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_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  0.0761
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31843
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.904
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -127.00 -68.00   0.50    4.02    --  -75.09 -57.00  99.00  118
  2  ω   -137.00 -91.00   0.50    4.02    --  -75.09-125.00  90.00   92
  3  ω   -138.00 -97.00   0.50    4.02    --  -75.09 -99.00-120.00   82
  4  ω     21.00  72.00   0.50    1.01    --   -0.62  57.00-118.00  102
  5  ω     40.00  69.00   0.50    1.01    --   -0.62  38.00-180.00   58
  6  ω      1.00  51.00   0.50    4.02    --   73.84 -38.00 -90.00  100
  7  ω     27.00 117.00   0.50    4.02    --   73.84-137.00  49.00  180
;
_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      -0.0445060000
_diffrn_orient_matrix_UB_12      0.0412366000
_diffrn_orient_matrix_UB_13      0.0112132000
_diffrn_orient_matrix_UB_21      0.0061477000
_diffrn_orient_matrix_UB_22      -0.0072296000
_diffrn_orient_matrix_UB_23      0.0722409000
_diffrn_orient_matrix_UB_31      0.0418297000
_diffrn_orient_matrix_UB_32      0.0448197000
_diffrn_orient_matrix_UB_33      0.0013373000
_diffrn_oxdiff_digest_frames     
;
01b99c6dbd1076ad41ffc05a6357594a7c007325c95
;
_diffrn_oxdiff_digest_hkl        
;
01a386b1b02421105ab6ce2bfff93ebc3a6203
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.770
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                5868
_reflns_number_total             8869
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         1.112
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.505(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.019
_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)+(0.1890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2402
_refine_ls_wR_factor_ref         0.2714
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.495
 0.505
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H17a,H17b} of C17, {H01c,H01d} of C019, {H01a,H01b} of
  C015, All O(H) groups
 At 1.5 times of:
  {H3a,H3b} of C3, {H01g,H01h} of C01U
3. Rigid bond restraints
 C52, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01D, C01V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C88
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C0S \\sim C01D: within 7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 7A
Uanis(C01R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01L) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O0J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(C01V) \\sim Ueq, Uanis(C01D) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C012) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0Z) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N0T) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C01F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C0U) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0R) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N0N) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C0V) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C4) \\sim Ueq, Uanis(N0N) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0K) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01J) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O0J) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C01U)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C01D(0.5) H01e(0.5) C01F(0.5) H01F(0.5) C01L(0.4) H01L(0.4)
 C01P(0.5) H01P(0.5) C01R(0.5) H01R(0.5) C01V(0.5) H01V(0.5) C14(0.5) H14(0.5)
 C52(0.5) H52(0.5) C18(0.6) H18(0.6) C45(0.5) H45(0.5) C1(0.5) H1(0.5) C33(0.5)
 H33(0.5) C21(0.4) H21(0.4) C88(0.6) H88(0.6) C11(0.5) H11(0.5) C82(0.5)
 H82(0.5) C4(0.35) H4(0.35) C2(0.5) H2(0.5) C43(0.5) H43(0.5) C63(0.65)
 H63(0.65)
6.a Riding coordinates:
 O0B(H0B), O0G(H0G), O0K(H0K), C01U(H01g,H01h), C3(H3a,H3b), C33(H33), C4(H4),
 C2(H2), C43(H43), C63(H63)
6.b Secondary CH2 refined with riding coordinates:
 C015(H01a,H01b), C019(H01c,H01d), C17(H17a,H17b)
6.c Aromatic/amide H refined with riding coordinates:
 C01D(H01e), C01F(H01F), C01J(H01J), C01L(H01L), C01P(H01P), C01R(H01R),
 C01V(H01V), C14(H14), C52(H52), C54(H54), C18(H18), C45(H45), C1(H1), C21(H21),
  C88(H88), C11(H11), C82(H82)
;
_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
Ni00 Ni 0.71965(4) 0.78035(4) 0.14705(17) 0.0366(4) Uani 1 2 d S T P D .
Ni1 Ni 0.500000 0.500000 0.6485(4) 0.0620(10) Uani 1 4 d S T P B .
Al03 Al 0.94700(14) 0.55300(14) 0.4463(2) 0.0223(9) Uani 1 2 d S T P . .
Al04 Al 0.87989(14) 0.62011(14) 0.5538(2) 0.0210(9) Uani 1 2 d S T P . .
Al05 Al 0.87993(13) 0.62007(13) 0.7346(2) 0.0206(9) Uani 1 2 d S T P . .
Al06 Al 0.94605(13) 0.55395(13) 0.8433(2) 0.0213(9) Uani 1 2 d S T P . .
Cl07 Cl 0.500000 0.500000 0.5121(8) 0.106(4) Uani 1 4 d S T P . .
Cl08 Cl 0.80180(17) 0.85401(16) 0.1437(3) 0.0958(12) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.7840(7) 0.093(3) Uani 1 4 d S T P . .
O0A O 0.8420(3) 0.6580(3) 0.8207(5) 0.028(2) Uani 1 2 d S T P . .
O0B O 1.000000 0.500000 0.4908(8) 0.031(3) Uani 1 4 d S T P . .
H0B H 1.000000 0.500000 0.537793 0.037 Uiso 1 4 d RS T P . .
O0D O 0.8795(3) 0.5441(3) 0.5102(4) 0.0239(15) Uani 1 1 d . . . . .
O0E O 0.7977(4) 0.6114(4) 0.5846(4) 0.038(2) Uani 1 1 d . . . . .
O0F O 0.8955(3) 0.6045(3) 0.3834(5) 0.024(2) Uani 1 2 d S T P . .
O0G O 0.90554(18) 0.59446(18) 0.6421(6) 0.0204(12) Uani 1 2 d S T P . .
H0G H 0.933390 0.566610 0.641721 0.024 Uiso 1 2 d RS T P . .
O0H O 1.0084(4) 0.5810(4) 0.9059(4) 0.039(2) Uani 1 1 d . . . . .
N0I N 0.8311(5) 0.3311(5) 0.2225(6) 0.038(3) Uani 1 2 d S T P . .
O0J O 0.9574(3) 0.6184(3) 0.7805(4) 0.0247(15) Uani 1 1 d . U . . .
O0K O 1.000000 0.500000 0.7996(6) 0.0128(17) Uani 1 4 d S TU P . .
H0K H 1.000000 0.500000 0.752573 0.015 Uiso 1 4 d RS T P . .
O0L O 0.9191(3) 0.4904(3) 0.3800(4) 0.0288(16) Uani 1 1 d . . . . .
O0M O 0.8968(4) 0.6032(4) 0.9057(6) 0.040(3) Uani 1 2 d S T P . .
N0N N 0.7654(4) 0.7346(4) 0.2322(8) 0.0368(18) Uani 1 2 d S TU P . .
O0O O 0.7962(3) 0.6141(3) 0.7065(4) 0.0234(15) Uani 1 1 d . . . . .
C0P C 0.8250(5) 0.6750(5) 0.3411(8) 0.030(3) Uani 1 2 d S T P . .
O0Q O 0.8447(3) 0.6553(3) 0.4660(5) 0.026(2) Uani 1 2 d S T P . .
C0R C 1.0971(4) 0.5971(4) 0.9768(7) 0.0216(18) Uani 1 2 d S TU P . .
C0S C 1.0614(6) 0.5614(6) 0.9228(8) 0.032(3) Uani 1 2 d S TU P . .
N0T N 0.7648(5) 0.7352(5) 1.0624(9) 0.0416(19) Uani 1 2 d S TU P . .
C0U C 0.8566(5) 0.6434(5) 0.4021(7) 0.0229(17) Uani 1 2 d S TU P . .
C0V C 0.7724(3) 0.6058(3) 0.6464(7) 0.0239(12) Uani 1 1 d . U . . .
N0X N 0.5902(3) 0.5361(3) 0.6447(10) 0.055(2) Uani 1 1 d . . . . .
C0Y C 0.7076(3) 0.5826(3) 0.6443(9) 0.0318(15) Uani 1 1 d . . . . .
C0Z C 0.8566(6) 0.6434(6) 0.8838(9) 0.038(2) Uani 1 2 d S TU P . .
N11 N 1.1698(4) 0.6698(4) 1.0677(8) 0.039(4) Uani 1 2 d S T P . .
C012 C 0.8235(6) 0.6765(6) 0.9451(10) 0.038(4) Uani 1 2 d S TU P . .
C015 C 1.0077(5) 0.6592(5) 0.7722(7) 0.047(3) Uani 1 1 d . U . . .
H01A H 1.008453 0.674473 0.722488 0.056 Uiso 1 1 calc R . . . .
H01B H 1.045545 0.636963 0.780638 0.056 Uiso 1 1 calc R . . . .
C019 C 1.0042(9) 0.7151(7) 0.8268(11) 0.093(5) Uani 1 1 d . U . . .
H01C H 1.006152 0.701651 0.877225 0.111 Uiso 1 1 calc R . . . .
H01D H 0.967141 0.738811 0.819411 0.111 Uiso 1 1 calc R . . . .
C01D C 0.8294(13) 0.7275(12) 1.0583(16) 0.057(5) Uani 0.5 1 d . U . A 1
H01E H 0.854307 0.745553 1.093530 0.069 Uiso 0.5 1 calc R . . A 1
C01F C 0.7740(7) 0.7607(7) 0.9984(9) 0.018(3) Uani 0.5 1 d . U . A 2
H01F H 0.760286 0.800694 0.992317 0.021 Uiso 0.5 1 calc R . . A 2
C01J C 1.1886(8) 0.6165(9) 1.0354(11) 0.092(6) Uani 1 1 d . U . . .
H01J H 1.230271 0.607945 1.033014 0.110 Uiso 1 1 calc R . . . .
C01L C 0.6305(13) 0.5248(13) 0.6903(16) 0.036(6) Uani 0.4 1 d . U . B 1
H01L H 0.617893 0.504222 0.732148 0.044 Uiso 0.4 1 calc R . . B 1
C01P C 0.6113(10) 0.5760(12) 0.7103(12) 0.036(5) Uani 0.5 1 d . . . B 2
H01P H 0.586257 0.591181 0.747303 0.043 Uiso 0.5 1 calc R . . B 2
C01R C 0.8022(10) 0.7333(9) 0.9389(12) 0.032(4) Uani 0.5 1 d . U . A 2
H01R H 0.806270 0.754440 0.895094 0.038 Uiso 0.5 1 calc R . . A 2
C01U C 1.0638(9) 0.7533(9) 0.8044(13) 0.132(8) Uani 1 1 d . U . . .
H01G H 1.060740 0.764862 0.753954 0.198 Uiso 1 1 d R . . . .
H01H H 1.099490 0.728182 0.811264 0.198 Uiso 1 1 d R . . . .
C01V C 0.8543(12) 0.6955(11) 1.0059(14) 0.044(5) Uani 0.5 1 d . U . A 1
H01V H 0.895410 0.685019 1.010315 0.053 Uiso 0.5 1 calc R . . A 1
C14 C 0.8382(7) 0.4078(7) 0.3138(9) 0.022(3) Uani 0.5 1 d . U . C 1
H14 H 0.818629 0.438079 0.340740 0.026 Uiso 0.5 1 calc R . . C 1
C52 C 0.8554(9) 0.4287(10) 0.2736(12) 0.036(4) Uani 0.5 1 d . U . C 2
H52 H 0.846921 0.470272 0.277844 0.043 Uiso 0.5 1 calc R . . C 2
C54 C 1.1483(9) 0.5757(9) 1.0066(12) 0.096(6) Uani 1 1 d . U . . .
H54 H 1.156287 0.533832 1.007776 0.116 Uiso 1 1 calc R . . . .
C18 C 0.6734(9) 0.5850(11) 0.7041(11) 0.053(5) Uani 0.6 1 d . U . B 2
H18 H 0.693979 0.593749 0.747335 0.063 Uiso 0.6 1 calc R . . B 2
C3 C 0.7928(13) 0.4688(16) 0.4890(17) 0.188(13) Uani 1 1 d . U . . .
H3A H 0.761703 0.499858 0.487365 0.282 Uiso 1 1 d R . . . .
H3B H 0.805593 0.459038 0.440185 0.282 Uiso 1 1 d R . . . .
C17 C 0.8468(12) 0.4913(12) 0.5309(15) 0.131(8) Uani 1 1 d . U . . .
H17A H 0.833147 0.497775 0.580699 0.158 Uiso 1 1 calc R . . . .
H17B H 0.876097 0.457897 0.532342 0.158 Uiso 1 1 calc R . . . .
C45 C 0.6921(13) 0.5391(14) 0.6862(16) 0.058(7) Uani 0.5 1 d . U . B 1
H45 H 0.721051 0.517602 0.713232 0.070 Uiso 0.5 1 calc R . . B 1
C1 C 0.8243(7) 0.3926(7) 0.2240(9) 0.018(3) Uani 0.5 1 d . U . C 2
H1 H 0.797891 0.411051 0.190743 0.022 Uiso 0.5 1 calc R . . C 2
C33 C 0.8039(11) 0.3677(11) 0.2675(12) 0.043(5) Uani 0.5 1 d . U . C 1
H33 H 0.761325 0.368244 0.269472 0.051 Uiso 0.5 1 d R . . C 1
C21 C 0.6832(10) 0.5440(11) 0.5940(13) 0.022(4) Uani 0.4 1 d . U . B 2
H21 H 0.702987 0.537089 0.549755 0.027 Uiso 0.4 1 calc R . . B 2
C88 C 0.6120(10) 0.5696(11) 0.5848(13) 0.046(5) Uani 0.6 1 d . U . B 1
H88 H 0.587038 0.571211 0.543724 0.055 Uiso 0.6 1 calc R . . B 1
C11 C 0.6678(8) 0.6008(8) 0.5811(9) 0.019(3) Uani 0.5 1 d . U . B 1
H11 H 0.678629 0.628634 0.544929 0.023 Uiso 0.5 1 calc R . . B 1
C82 C 0.6277(9) 0.5146(9) 0.6097(12) 0.034(5) Uani 0.5 1 d . U . B 2
H82 H 0.621157 0.475679 0.590758 0.041 Uiso 0.5 1 calc R . . B 2
C4 C 0.7313(16) 0.7104(15) 0.2876(19) 0.049(8) Uani 0.35 1 d . U . D 1
H4 H 0.688791 0.711942 0.286024 0.059 Uiso 0.35 1 d R . . D 1
C2 C 0.7618(13) 0.6876(12) 0.3479(15) 0.050(6) Uani 0.5 1 d . . . D 1
H2 H 0.741034 0.679633 0.391235 0.060 Uiso 0.5 1 d R . . D 1
C43 C 0.8120(11) 0.6419(11) 0.2787(11) 0.042(5) Uani 0.5 1 d . U . D 2
H43 H 0.822864 0.600915 0.273796 0.050 Uiso 0.5 1 d R . . D 2
C63 C 0.7824(7) 0.6756(7) 0.2205(10) 0.040(4) Uani 0.65 1 d . U . D 2
H63 H 0.772973 0.656128 0.176717 0.048 Uiso 0.65 1 d R . . D 2
C38 C 0.9007(5) 0.4007(5) 0.3178(8) 0.037(3) Uani 1 2 d S TU P . .
Cl2 Cl 0.9632(2) 0.4632(2) 0.6445(4) 0.115(2) Uani 1 2 d S T P . .
C5 C 0.9422(4) 0.4422(4) 0.3616(7) 0.020(3) Uani 1 2 d S T P C .


_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
Ni00 Cl08 2.410(4) . ?
Ni00 Cl08 2.410(4) 7_665 ?
Ni00 N0I 2.090(14) 3_655 ?
Ni00 N0N 2.103(14) . ?
Ni00 N0T 2.083(16) 1_554 ?
Ni00 N11 2.115(12) 4_574 ?
Ni1 Cl07 2.496(17) . ?
Ni1 Cl1 2.481(15) . ?
Ni1 N0X 2.123(6) 4_565 ?
Ni1 N0X 2.123(6) . ?
Ni1 N0X 2.123(6) 2_665 ?
Ni1 N0X 2.123(6) 3_655 ?
Al03 Al04 2.857(6) . ?
Al03 O0B 1.828(8) . ?
Al03 O0D 1.892(8) 7_665 ?
Al03 O0D 1.892(8) . ?
Al03 O0F 1.962(10) . ?
Al03 O0L 1.927(7) 7_665 ?
Al03 O0L 1.927(7) . ?
Al04 O0D 1.842(8) 7_665 ?
Al04 O0D 1.842(8) . ?
Al04 O0E 1.890(8) . ?
Al04 O0E 1.890(8) 7_665 ?
Al04 O0G 1.800(11) . ?
Al04 O0Q 1.941(10) . ?
Al05 Al06 2.850(6) . ?
Al05 O0A 1.963(11) . ?
Al05 O0G 1.869(11) . ?
Al05 O0J 1.888(8) 7_665 ?
Al05 O0J 1.888(8) . ?
Al05 O0O 1.904(7) . ?
Al05 O0O 1.904(7) 7_665 ?
Al06 O0H 1.874(8) 7_665 ?
Al06 O0H 1.874(8) . ?
Al06 O0J 1.834(8) . ?
Al06 O0J 1.834(8) 7_665 ?
Al06 O0K 1.848(6) . ?
Al06 O0M 1.903(13) . ?
O0A C0Z 1.240(19) . ?
O0B H0B 0.8600 . ?
O0D C17 1.41(2) . ?
O0E C0V 1.265(13) . ?
O0F C0U 1.250(16) . ?
O0F C0U 1.250(16) 7_665 ?
O0G H0G 0.8600 . ?
O0H C0S 1.273(10) . ?
N0I C1 1.350(16) 8_545 ?
N0I C1 1.350(16) . ?
N0I C33 1.29(2) . ?
N0I C33 1.29(2) 8_545 ?
O0J C015 1.423(11) . ?
O0K H0K 0.8600 . ?
O0L C5 1.214(8) . ?
O0M C0Z 1.30(2) . ?
N0N C4 1.36(4) . ?
N0N C4 1.36(4) 7_665 ?
N0N C63 1.359(19) 7_665 ?
N0N C63 1.359(19) . ?
O0O C0V 1.231(13) . ?
C0P C0U 1.483(19) 7_665 ?
C0P C0U 1.483(19) . ?
C0P C2 1.41(3) 7_665 ?
C0P C2 1.41(3) . ?
C0P C43 1.38(2) 7_665 ?
C0P C43 1.38(2) . ?
O0Q C0U 1.226(16) 7_665 ?
O0Q C0U 1.226(16) . ?
C0R C0S 1.48(2) . ?
C0R C54 1.328(17) . ?
C0R C54 1.328(17) 8_545 ?
N0T C01D 1.42(3) 7_665 ?
N0T C01D 1.42(3) . ?
N0T C01F 1.31(2) . ?
N0T C01F 1.31(2) 7_665 ?
C0U C0U 0.00(3) 7_665 ?
C0V C0Y 1.502(8) . ?
N0X C01L 1.24(3) . ?
N0X C01P 1.55(2) . ?
N0X C88 1.40(3) . ?
N0X C82 1.14(2) . ?
C0Y C18 1.33(2) . ?
C0Y C45 1.27(3) . ?
C0Y C21 1.36(3) . ?
C0Y C11 1.50(2) . ?
C0Z C012 1.52(2) . ?
N11 C01J 1.369(19) 8_545 ?
N11 C01J 1.369(19) . ?
C012 C01R 1.33(2) 7_665 ?
C012 C01R 1.33(2) . ?
C012 C01V 1.36(3) 7_665 ?
C012 C01V 1.36(3) . ?
C015 H01A 0.9700 . ?
C015 H01B 0.9700 . ?
C015 C019 1.58(2) . ?
C019 H01C 0.9700 . ?
C019 H01D 0.9700 . ?
C019 C01U 1.60(2) . ?
C01D H01E 0.9300 . ?
C01D C01V 1.31(4) . ?
C01F H01F 0.9300 . ?
C01F C01R 1.39(3) . ?
C01F C01R 1.76(3) 7_665 ?
C01J H01J 0.9300 . ?
C01J C54 1.36(2) . ?
C01L H01L 0.9300 . ?
C01L C45 1.38(4) . ?
C01P H01P 0.9300 . ?
C01P C18 1.37(3) . ?
C01R H01R 0.9300 . ?
C01U H01G 0.9600 . ?
C01U H01H 0.9601 . ?
C01V H01V 0.9300 . ?
C14 H14 0.9300 . ?
C14 C33 1.43(2) . ?
C14 C38 1.374(18) . ?
C52 H52 0.9300 . ?
C52 C1 1.38(3) . ?
C52 C38 1.42(2) . ?
C54 H54 0.9300 . ?
C18 H18 0.9300 . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9599 . ?
C3 C17 1.49(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C45 H45 0.9300 . ?
C1 H1 0.9300 . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C21 C82 1.40(3) . ?
C88 H88 0.9300 . ?
C88 C11 1.40(3) . ?
C11 H11 0.9300 . ?
C82 H82 0.9300 . ?
C4 H4 0.9298 . ?
C4 C2 1.38(4) . ?
C2 H2 0.9300 . ?
C43 H43 0.9300 . ?
C43 C63 1.45(3) . ?
C43 C63 1.98(3) 7_665 ?
C63 H63 0.9299 . ?
C38 C5 1.511(19) . ?
Cl2 Cl2 2.275(13) 2_765 ?

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
Cl08 Ni00 Cl08 173.1(2) . 7_665 ?
N0I Ni00 Cl08 93.31(13) 3_655 7_665 ?
N0I Ni00 Cl08 93.32(12) 3_655 . ?
N0I Ni00 N0N 90.8(5) 3_655 . ?
N0I Ni00 N11 84.7(3) 3_655 4_574 ?
N0N Ni00 Cl08 89.00(13) . . ?
N0N Ni00 Cl08 89.00(13) . 7_665 ?
N0N Ni00 N11 175.5(5) . 4_574 ?
N0T Ni00 Cl08 86.82(13) 1_554 . ?
N0T Ni00 Cl08 86.82(13) 1_554 7_665 ?
N0T Ni00 N0I 173.3(5) 1_554 3_655 ?
N0T Ni00 N0N 95.9(4) 1_554 . ?
N0T Ni00 N11 88.6(6) 1_554 4_574 ?
N11 Ni00 Cl08 91.25(12) 4_574 7_665 ?
N11 Ni00 Cl08 91.25(12) 4_574 . ?
Cl1 Ni1 Cl07 180.0 . . ?
N0X Ni1 Cl07 88.1(5) 2_665 . ?
N0X Ni1 Cl07 88.1(5) 4_565 . ?
N0X Ni1 Cl07 88.1(5) 3_655 . ?
N0X Ni1 Cl07 88.1(5) . . ?
N0X Ni1 Cl1 91.9(5) 2_665 . ?
N0X Ni1 Cl1 91.9(5) 4_565 . ?
N0X Ni1 Cl1 91.9(5) . . ?
N0X Ni1 Cl1 91.9(5) 3_655 . ?
N0X Ni1 N0X 176.2(11) 4_565 3_655 ?
N0X Ni1 N0X 89.94(4) 2_665 4_565 ?
N0X Ni1 N0X 89.94(4) 2_665 3_655 ?
N0X Ni1 N0X 89.94(4) . 4_565 ?
N0X Ni1 N0X 89.94(4) . 3_655 ?
N0X Ni1 N0X 176.2(11) . 2_665 ?
O0B Al03 Al04 110.0(5) . . ?
O0B Al03 O0D 98.8(4) . 7_665 ?
O0B Al03 O0D 98.8(4) . . ?
O0B Al03 O0F 170.5(6) . . ?
O0B Al03 O0L 91.8(4) . 7_665 ?
O0B Al03 O0L 91.8(4) . . ?
O0D Al03 Al04 39.4(2) 7_665 . ?
O0D Al03 Al04 39.4(2) . . ?
O0D Al03 O0D 77.2(4) . 7_665 ?
O0D Al03 O0F 88.6(3) 7_665 . ?
O0D Al03 O0F 88.6(3) . . ?
O0D Al03 O0L 167.1(4) 7_665 . ?
O0D Al03 O0L 94.0(3) 7_665 7_665 ?
O0D Al03 O0L 94.0(3) . . ?
O0D Al03 O0L 167.1(4) . 7_665 ?
O0F Al03 Al04 79.4(3) . . ?
O0L Al03 Al04 129.5(2) . . ?
O0L Al03 Al04 129.5(2) 7_665 . ?
O0L Al03 O0F 81.7(3) 7_665 . ?
O0L Al03 O0F 81.7(3) . . ?
O0L Al03 O0L 92.9(5) . 7_665 ?
O0D Al04 Al03 40.7(2) 7_665 . ?
O0D Al04 Al03 40.7(2) . . ?
O0D Al04 O0D 79.7(4) 7_665 . ?
O0D Al04 O0E 170.1(4) 7_665 . ?
O0D Al04 O0E 170.1(4) . 7_665 ?
O0D Al04 O0E 92.0(3) 7_665 7_665 ?
O0D Al04 O0E 92.0(3) . . ?
O0D Al04 O0Q 89.8(3) . . ?
O0D Al04 O0Q 89.8(3) 7_665 . ?
O0E Al04 Al03 129.8(3) . . ?
O0E Al04 Al03 129.8(3) 7_665 . ?
O0E Al04 O0E 95.8(6) 7_665 . ?
O0E Al04 O0Q 84.9(4) . . ?
O0E Al04 O0Q 84.9(4) 7_665 . ?
O0G Al04 Al03 107.4(3) . . ?
O0G Al04 O0D 96.3(3) . . ?
O0G Al04 O0D 96.3(3) . 7_665 ?
O0G Al04 O0E 89.8(3) . . ?
O0G Al04 O0E 89.8(3) . 7_665 ?
O0G Al04 O0Q 172.0(4) . . ?
O0Q Al04 Al03 80.6(3) . . ?
O0A Al05 Al06 82.4(3) . . ?
O0G Al05 Al06 109.2(3) . . ?
O0G Al05 O0A 168.4(4) . . ?
O0G Al05 O0J 97.4(3) . . ?
O0G Al05 O0J 97.4(3) . 7_665 ?
O0G Al05 O0O 91.3(3) . 7_665 ?
O0G Al05 O0O 91.3(3) . . ?
O0J Al05 Al06 39.3(2) . . ?
O0J Al05 Al06 39.3(2) 7_665 . ?
O0J Al05 O0A 91.7(3) 7_665 . ?
O0J Al05 O0A 91.7(3) . . ?
O0J Al05 O0J 76.6(4) 7_665 . ?
O0J Al05 O0O 168.2(4) 7_665 7_665 ?
O0J Al05 O0O 94.4(3) 7_665 . ?
O0J Al05 O0O 94.4(3) . 7_665 ?
O0J Al05 O0O 168.2(4) . . ?
O0O Al05 Al06 129.8(2) . . ?
O0O Al05 Al06 129.8(2) 7_665 . ?
O0O Al05 O0A 80.8(3) 7_665 . ?
O0O Al05 O0A 80.8(3) . . ?
O0O Al05 O0O 93.4(5) 7_665 . ?
O0H Al06 Al05 129.4(3) . . ?
O0H Al06 Al05 129.4(3) 7_665 . ?
O0H Al06 O0H 94.9(6) 7_665 . ?
O0H Al06 O0M 82.3(3) . . ?
O0H Al06 O0M 82.3(3) 7_665 . ?
O0J Al06 Al05 40.7(2) . . ?
O0J Al06 Al05 40.7(2) 7_665 . ?
O0J Al06 O0H 169.3(4) . 7_665 ?
O0J Al06 O0H 92.5(4) 7_665 7_665 ?
O0J Al06 O0H 92.5(4) . . ?
O0J Al06 O0H 169.3(4) 7_665 . ?
O0J Al06 O0J 79.3(4) 7_665 . ?
O0J Al06 O0K 97.6(4) . . ?
O0J Al06 O0K 97.6(4) 7_665 . ?
O0J Al06 O0M 91.1(4) . . ?
O0J Al06 O0M 91.1(4) 7_665 . ?
O0K Al06 Al05 110.1(4) . . ?
O0K Al06 O0H 90.2(3) . . ?
O0K Al06 O0H 90.2(3) . 7_665 ?
O0K Al06 O0M 168.8(5) . . ?
O0M Al06 Al05 81.2(4) . . ?
C0Z O0A Al05 122.0(11) . . ?
Al03 O0B Al03 127.1(9) . 2_765 ?
Al03 O0B H0B 116.5 2_765 . ?
Al03 O0B H0B 116.5 . . ?
Al04 O0D Al03 99.8(3) . . ?
C17 O0D Al03 130.2(13) . . ?
C17 O0D Al04 128.6(13) . . ?
C0V O0E Al04 133.8(7) . . ?
C0U O0F Al03 128.2(9) 7_665 . ?
C0U O0F Al03 128.2(9) . . ?
C0U O0F C0U 0.0(14) 7_665 . ?
Al04 O0G Al05 128.9(3) . . ?
Al04 O0G H0G 115.6 . . ?
Al05 O0G H0G 115.5 . . ?
C0S O0H Al06 134.7(9) . . ?
C33 N0I Ni00 120.3(11) 8_545 4_565 ?
C33 N0I Ni00 120.3(11) . 4_565 ?
C33 N0I C1 47.3(13) 8_545 8_545 ?
C33 N0I C1 120.9(16) . 8_545 ?
C33 N0I C33 99(2) . 8_545 ?
Al06 O0J Al05 99.9(3) . . ?
C015 O0J Al05 129.2(7) . . ?
C015 O0J Al06 130.6(7) . . ?
Al06 O0K Al06 128.7(7) . 2_765 ?
Al06 O0K H0K 115.7 2_765 . ?
Al06 O0K H0K 115.7 . . ?
C5 O0L Al03 131.2(7) . . ?
C0Z O0M Al06 125.2(11) . . ?
C4 N0N Ni00 118.4(16) . . ?
C4 N0N Ni00 118.4(16) 7_665 . ?
C4 N0N C4 83(3) 7_665 . ?
C63 N0N Ni00 117.6(11) 7_665 . ?
C63 N0N Ni00 117.6(11) . . ?
C63 N0N C4 84.2(16) 7_665 7_665 ?
C63 N0N C4 121.9(19) . 7_665 ?
C63 N0N C63 57.0(15) . 7_665 ?
C0V O0O Al05 131.1(6) . . ?
C0U C0P C0U 0.0(10) 7_665 . ?
C2 C0P C0U 118.6(14) 7_665 7_665 ?
C2 C0P C0U 118.6(14) 7_665 . ?
C2 C0P C0U 118.6(14) . . ?
C2 C0P C0U 118.6(14) . 7_665 ?
C2 C0P C2 67(2) 7_665 . ?
C43 C0P C0U 118.3(14) . 7_665 ?
C43 C0P C0U 118.3(14) 7_665 7_665 ?
C43 C0P C0U 118.3(14) . . ?
C43 C0P C0U 118.3(14) 7_665 . ?
C43 C0P C2 123.0(18) . 7_665 ?
C43 C0P C2 88.5(16) 7_665 7_665 ?
C43 C0P C43 62(2) . 7_665 ?
C0U O0Q Al04 128.4(9) . . ?
C0U O0Q Al04 128.4(9) 7_665 . ?
C0U O0Q C0U 0.0(10) 7_665 . ?
C54 C0R C0S 122.0(9) 8_545 . ?
C54 C0R C0S 122.0(9) . . ?
C54 C0R C54 115.2(19) . 8_545 ?
O0H C0S O0H 123.6(16) . 8_545 ?
O0H C0S C0R 117.7(8) 8_545 . ?
O0H C0S C0R 117.7(8) . . ?
C01D N0T Ni00 124.3(14) . 1_556 ?
C01D N0T Ni00 124.3(14) 7_665 1_556 ?
C01D N0T C01D 76(2) . 7_665 ?
C01F N0T Ni00 122.4(11) 7_665 1_556 ?
C01F N0T Ni00 122.4(11) . 1_556 ?
C01F N0T C01D 81.5(14) 7_665 7_665 ?
C01F N0T C01D 110.8(17) . 7_665 ?
C01F N0T C01F 48.1(15) . 7_665 ?
O0F C0U C0P 115.3(12) . . ?
O0Q C0U O0F 123.4(13) . . ?
O0Q C0U C0P 121.3(13) . . ?
C0U C0U O0F 0(10) 7_665 . ?
C0U C0U C0P 0(10) 7_665 . ?
C0U C0U O0Q 0(10) 7_665 . ?
O0E C0V C0Y 114.9(11) . . ?
O0O C0V O0E 126.9(6) . . ?
O0O C0V C0Y 118.0(11) . . ?
C01L N0X Ni1 124.3(17) . . ?
C01L N0X C88 112.9(17) . . ?
C01P N0X Ni1 117.2(11) . . ?
C88 N0X Ni1 122.3(12) . . ?
C82 N0X Ni1 122.2(13) . . ?
C82 N0X C01P 116.9(15) . . ?
C18 C0Y C0V 119.8(14) . . ?
C18 C0Y C21 111.2(14) . . ?
C45 C0Y C0V 119.3(15) . . ?
C45 C0Y C11 120.6(15) . . ?
C21 C0Y C0V 126.6(14) . . ?
C11 C0Y C0V 118.4(11) . . ?
O0A C0Z O0M 129.3(16) . . ?
O0A C0Z C012 116.4(15) . . ?
O0M C0Z C012 114.3(14) . . ?
C01J N11 Ni00 125.5(8) 8_545 3_756 ?
C01J N11 Ni00 125.5(8) . 3_756 ?
C01J N11 C01J 108.8(17) 8_545 . ?
C01R C012 C0Z 123.2(16) . . ?
C01R C012 C0Z 123.2(16) 7_665 . ?
C01R C012 C01R 49(2) 7_665 . ?
C01V C012 C0Z 121.0(16) 7_665 . ?
C01V C012 C0Z 121.0(16) . . ?
C01V C012 C01V 69(2) . 7_665 ?
O0J C015 H01A 109.2 . . ?
O0J C015 H01B 109.2 . . ?
O0J C015 C019 112.3(11) . . ?
H01A C015 H01B 107.9 . . ?
C019 C015 H01A 109.2 . . ?
C019 C015 H01B 109.2 . . ?
C015 C019 H01C 111.4 . . ?
C015 C019 H01D 111.4 . . ?
C015 C019 C01U 101.6(15) . . ?
H01C C019 H01D 109.3 . . ?
C01U C019 H01C 111.4 . . ?
C01U C019 H01D 111.4 . . ?
N0T C01D H01E 119.5 . . ?
C01V C01D N0T 121(3) . . ?
C01V C01D H01E 119.5 . . ?
N0T C01F H01F 117.1 . . ?
N0T C01F C01R 125.9(16) . . ?
N0T C01F C01R 102.0(13) . 7_665 ?
C01R C01F H01F 117.1 . . ?
C01R C01F H01F 129.1 7_665 . ?
C01R C01F C01R 38.5(15) . 7_665 ?
N11 C01J H01J 118.9 . . ?
C54 C01J N11 122.1(17) . . ?
C54 C01J H01J 118.9 . . ?
N0X C01L H01L 116.2 . . ?
N0X C01L C45 128(3) . . ?
C45 C01L H01L 116.2 . . ?
N0X C01P H01P 126.1 . . ?
C18 C01P N0X 107.9(17) . . ?
C18 C01P H01P 126.1 . . ?
C012 C01R C01F 119.4(17) . . ?
C012 C01R H01R 120.3 . . ?
C01F C01R H01R 120.3 . . ?
C019 C01U H01G 109.1 . . ?
C019 C01U H01H 109.2 . . ?
H01G C01U H01H 109.5 . . ?
C012 C01V H01V 118.0 . . ?
C01D C01V C012 124(3) . . ?
C01D C01V H01V 118.0 . . ?
C33 C14 H14 120.5 . . ?
C38 C14 H14 120.5 . . ?
C38 C14 C33 118.9(16) . . ?
C1 C52 H52 120.9 . . ?
C1 C52 C38 118.2(18) . . ?
C38 C52 H52 120.9 . . ?
C0R C54 C01J 118.1(17) . . ?
C0R C54 H54 120.9 . . ?
C01J C54 H54 120.9 . . ?
C0Y C18 C01P 128.2(18) . . ?
C0Y C18 H18 115.9 . . ?
C01P C18 H18 115.9 . . ?
H3A C3 H3B 109.5 . . ?
C17 C3 H3A 110.1 . . ?
C17 C3 H3B 108.8 . . ?
O0D C17 C3 122(2) . . ?
O0D C17 H17A 106.8 . . ?
O0D C17 H17B 106.8 . . ?
C3 C17 H17A 106.8 . . ?
C3 C17 H17B 106.8 . . ?
H17A C17 H17B 106.6 . . ?
C0Y C45 C01L 118(2) . . ?
C0Y C45 H45 121.2 . . ?
C01L C45 H45 121.2 . . ?
N0I C1 C52 121.7(15) . . ?
N0I C1 H1 119.1 . . ?
C52 C1 H1 119.1 . . ?
N0I C33 C14 120.9(19) . . ?
N0I C33 H33 119.5 . . ?
C14 C33 H33 119.6 . . ?
C0Y C21 H21 120.5 . . ?
C0Y C21 C82 119(2) . . ?
C82 C21 H21 120.5 . . ?
N0X C88 H88 117.0 . . ?
N0X C88 C11 126.1(18) . . ?
C11 C88 H88 117.0 . . ?
C0Y C11 H11 125.1 . . ?
C88 C11 C0Y 109.8(15) . . ?
C88 C11 H11 125.1 . . ?
N0X C82 C21 123.3(19) . . ?
N0X C82 H82 118.4 . . ?
C21 C82 H82 118.4 . . ?
N0N C4 H4 120.6 . . ?
N0N C4 C2 118(3) . . ?
C2 C4 H4 121.2 . . ?
C0P C2 H2 121.0 . . ?
C4 C2 C0P 118(3) . . ?
C4 C2 H2 121.0 . . ?
C0P C43 H43 122.1 . . ?
C0P C43 C63 88.9(14) . 7_665 ?
C0P C43 C63 115.7(18) . . ?
C63 C43 H43 122.1 . . ?
C63 C43 H43 135.6 7_665 . ?
C63 C43 C63 40.7(12) . 7_665 ?
N0N C63 C43 119.2(16) . . ?
N0N C63 H63 120.6 . . ?
C43 C63 H63 120.1 . . ?
C14 C38 C14 102.7(17) 8_545 . ?
C14 C38 C52 118.4(16) . 8_545 ?
C14 C38 C52 39.5(10) 8_545 8_545 ?
C14 C38 C5 123.8(10) 8_545 . ?
C14 C38 C5 123.8(10) . . ?
C52 C38 C52 106(2) . 8_545 ?
C52 C38 C5 117.5(12) . . ?
C52 C38 C5 117.5(12) 8_545 . ?
O0L C5 O0L 129.9(12) 8_545 . ?
O0L C5 C38 114.7(6) . . ?
O0L C5 C38 114.7(6) 8_545 . ?

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
Ni00 N0I C1 C52 178.5(13) 4_565 . . . ?
Ni00 N0I C33 C14 -173.0(15) 4_565 . . . ?
Ni00 N0N C4 C2 -172(2) . . . . ?
Ni00 N0N C63 C43 -177.8(14) . . . . ?
Ni00 N0T C01D C01V 175.8(19) 1_556 . . . ?
Ni00 N0T C01F C01R -144.8(8) 1_556 . . 7_665 ?
Ni00 N0T C01F C01R -178.4(14) 1_556 . . . ?
Ni00 N11 C01J C54 155.5(16) 3_756 . . . ?
Ni1 N0X C01L C45 170(2) . . . . ?
Ni1 N0X C01P C18 168.8(15) . . . . ?
Ni1 N0X C88 C11 172.2(16) . . . . ?
Ni1 N0X C82 C21 166.2(18) . . . . ?
Al03 Al04 O0D C17 167.8(16) . . . . ?
Al03 Al04 O0E C0V 128.8(8) . . . . ?
Al03 Al04 O0G Al05 180.000(1) . . . . ?
Al03 O0D C17 C3 -89(3) . . . . ?
Al03 O0F C0U C0P 180.000(3) . . . . ?
Al03 O0F C0U O0Q 0.000(5) . . . . ?
Al03 O0F C0U C0U 0(100) . . . 7_665 ?
Al03 O0L C5 O0L 0(2) . . . 8_545 ?
Al03 O0L C5 C38 170.1(8) . . . . ?
Al04 Al03 O0B Al03 180.000(1) . . . 2_765 ?
Al04 Al03 O0D C17 -167.5(16) . . . . ?
Al04 O0D C17 C3 107(2) . . . . ?
Al04 O0E C0V O0O 12.1(12) . . . . ?
Al04 O0E C0V C0Y -163.5(7) . . . . ?
Al04 O0Q C0U O0F 0.000(6) . . . . ?
Al04 O0Q C0U C0P 180.000(4) . . . . ?
Al04 O0Q C0U C0U 0(2) . . . 7_665 ?
Al05 Al06 O0H C0S -130.2(13) . . . . ?
Al05 Al06 O0J C015 175.3(12) . . . . ?
Al05 Al06 O0K Al06 180.000(1) . . . 2_765 ?
Al05 O0A C0Z O0M 0.000(12) . . . . ?
Al05 O0A C0Z C012 180.000(6) . . . . ?
Al05 O0J C015 C019 88.6(12) . . . . ?
Al05 O0O C0V O0E -15.5(10) . . . . ?
Al05 O0O C0V C0Y 160.0(6) . . . . ?
Al06 Al05 O0G Al04 180.000(1) . . . . ?
Al06 Al05 O0J C015 -175.4(11) . . . . ?
Al06 O0H C0S O0H -12(3) . . . 8_545 ?
Al06 O0H C0S C0R -179.4(9) . . . . ?
Al06 O0J C015 C019 -85.4(13) . . . . ?
Al06 O0M C0Z O0A 0.000(13) . . . . ?
Al06 O0M C0Z C012 180.000(6) . . . . ?
O0A Al05 O0G Al04 0.000(13) . . . . ?
O0A Al05 O0J Al06 75.8(3) . . . . ?
O0A Al05 O0J C015 -99.6(10) . . . . ?
O0A C0Z C012 C01R 29.5(13) . . . 7_665 ?
O0A C0Z C012 C01R -29.5(13) . . . . ?
O0A C0Z C012 C01V -138.9(15) . . . . ?
O0A C0Z C012 C01V 138.9(15) . . . 7_665 ?
O0B Al03 O0D Al04 111.0(4) . . . . ?
O0B Al03 O0D C17 -56.5(15) . . . . ?
O0D Al03 O0B Al03 140.8(2) . . . 2_765 ?
O0D Al03 O0B Al03 -140.9(2) 7_665 . . 2_765 ?
O0D Al03 O0D Al04 13.9(5) 7_665 . . . ?
O0D Al03 O0D C17 -153.6(15) 7_665 . . . ?
O0D Al04 O0D Al03 -14.1(5) 7_665 . . . ?
O0D Al04 O0D C17 153.7(15) 7_665 . . . ?
O0D Al04 O0E C0V 112.4(9) . . . . ?
O0D Al04 O0G Al05 -139.9(2) . . . . ?
O0D Al04 O0G Al05 139.9(2) 7_665 . . . ?
O0E Al04 O0D Al03 160.6(4) . . . . ?
O0E Al04 O0D C17 -31.6(15) . . . . ?
O0E Al04 O0E C0V -73.7(10) 7_665 . . . ?
O0E Al04 O0G Al05 -47.9(3) . . . . ?
O0E Al04 O0G Al05 47.9(3) 7_665 . . . ?
O0E C0V C0Y C18 -168.5(14) . . . . ?
O0E C0V C0Y C45 132(2) . . . . ?
O0E C0V C0Y C21 30.7(17) . . . . ?
O0E C0V C0Y C11 -34.0(12) . . . . ?
O0F Al03 O0D Al04 -75.0(3) . . . . ?
O0F Al03 O0D C17 117.5(15) . . . . ?
O0G Al04 O0D Al03 -109.4(3) . . . . ?
O0G Al04 O0D C17 58.4(15) . . . . ?
O0G Al04 O0E C0V 16.0(9) . . . . ?
O0G Al05 O0J Al06 -111.4(3) . . . . ?
O0G Al05 O0J C015 73.2(10) . . . . ?
O0H Al06 O0H C0S 76.5(14) 7_665 . . . ?
O0H Al06 O0J Al05 -157.4(4) . . . . ?
O0H Al06 O0J Al05 -24(2) 7_665 . . . ?
O0H Al06 O0J C015 18.0(10) . . . . ?
O0H Al06 O0J C015 151(2) 7_665 . . . ?
O0H Al06 O0K Al06 47.4(3) . . . 2_765 ?
O0H Al06 O0K Al06 -47.4(3) 7_665 . . 2_765 ?
O0J Al05 O0G Al04 141.3(2) 7_665 . . . ?
O0J Al05 O0G Al04 -141.3(2) . . . . ?
O0J Al05 O0J Al06 -15.5(5) 7_665 . . . ?
O0J Al05 O0J C015 169.1(9) 7_665 . . . ?
O0J Al06 O0H C0S -111.3(13) . . . . ?
O0J Al06 O0H C0S -150(2) 7_665 . . . ?
O0J Al06 O0J Al05 15.8(5) 7_665 . . . ?
O0J Al06 O0J C015 -168.9(9) 7_665 . . . ?
O0J Al06 O0K Al06 -139.9(2) 7_665 . . 2_765 ?
O0J Al06 O0K Al06 139.9(2) . . . 2_765 ?
O0J C015 C019 C01U -178.5(12) . . . . ?
O0K Al06 O0H C0S -13.7(13) . . . . ?
O0K Al06 O0J Al05 112.1(4) . . . . ?
O0K Al06 O0J C015 -72.5(10) . . . . ?
O0L Al03 O0B Al03 -46.5(2) 7_665 . . 2_765 ?
O0L Al03 O0B Al03 46.5(2) . . . 2_765 ?
O0L Al03 O0D Al04 -156.6(4) . . . . ?
O0L Al03 O0D Al04 -34.0(17) 7_665 . . . ?
O0L Al03 O0D C17 35.9(15) . . . . ?
O0L Al03 O0D C17 158.5(19) 7_665 . . . ?
O0M Al06 O0H C0S 158.0(14) . . . . ?
O0M Al06 O0J Al05 -75.1(4) . . . . ?
O0M Al06 O0J C015 100.3(10) . . . . ?
O0M Al06 O0K Al06 0.000(12) . . . 2_765 ?
O0M C0Z C012 C01R 150.5(13) . . . . ?
O0M C0Z C012 C01R -150.5(13) . . . 7_665 ?
O0M C0Z C012 C01V -41.1(15) . . . 7_665 ?
O0M C0Z C012 C01V 41.1(15) . . . . ?
N0N C4 C2 C0P -17(4) . . . . ?
O0O Al05 O0G Al04 -46.7(2) 7_665 . . . ?
O0O Al05 O0G Al04 46.7(2) . . . . ?
O0O Al05 O0J Al06 156.8(3) 7_665 . . . ?
O0O Al05 O0J Al06 25.5(19) . . . . ?
O0O Al05 O0J C015 -18.7(10) 7_665 . . . ?
O0O Al05 O0J C015 -149.9(16) . . . . ?
O0O C0V C0Y C18 15.5(16) . . . . ?
O0O C0V C0Y C45 -45(2) . . . . ?
O0O C0V C0Y C21 -145.3(15) . . . . ?
O0O C0V C0Y C11 150.0(10) . . . . ?
C0P C43 C63 N0N -5(3) . . . . ?
O0Q Al04 O0D Al03 75.7(3) . . . . ?
O0Q Al04 O0D C17 -116.5(15) . . . . ?
O0Q Al04 O0E C0V -158.0(9) . . . . ?
C0S C0R C54 C01J 158.4(18) . . . . ?
N0T C01D C01V C012 12(4) . . . . ?
N0T C01F C01R C012 -1(3) . . . . ?
C0U O0F C0U C0P 0(100) 7_665 . . . ?
C0U O0F C0U O0Q 0(100) 7_665 . . . ?
C0U C0P C0U O0F 0(100) 7_665 . . . ?
C0U C0P C0U O0Q 0(100) 7_665 . . . ?
C0U C0P C2 C4 -173(2) 7_665 . . . ?
C0U C0P C2 C4 -173(2) . . . . ?
C0U C0P C43 C63 -178.6(14) 7_665 . . . ?
C0U C0P C43 C63 -178.6(14) . . . . ?
C0U C0P C43 C63 -146.9(9) 7_665 . . 7_665 ?
C0U C0P C43 C63 -146.9(9) . . . 7_665 ?
C0U O0Q C0U O0F 0(100) 7_665 . . . ?
C0U O0Q C0U C0P 0(100) 7_665 . . . ?
C0V C0Y C18 C01P 168(2) . . . . ?
C0V C0Y C45 C01L 171(2) . . . . ?
C0V C0Y C21 C82 163.8(16) . . . . ?
C0V C0Y C11 C88 173.6(14) . . . . ?
N0X C01L C45 C0Y 22(5) . . . . ?
N0X C01P C18 C0Y 24(3) . . . . ?
N0X C88 C11 C0Y 12(3) . . . . ?
C0Y C21 C82 N0X 32(4) . . . . ?
C0Z C012 C01R C01F -178.3(13) . . . . ?
C0Z C012 C01V C01D 175(2) . . . . ?
N11 C01J C54 C0R 33(3) . . . . ?
C01D N0T C01D C01V 53(3) 7_665 . . . ?
C01F N0T C01F C01R -38.4(12) 7_665 . . 7_665 ?
C01F N0T C01F C01R -72.0(18) 7_665 . . . ?
C01J N11 C01J C54 -30(3) 8_545 . . . ?
C01L N0X C88 C11 -15(3) . . . . ?
C01P N0X C82 C21 -36(3) . . . . ?
C01R C012 C01R C01F 74.5(19) 7_665 . . . ?
C01R C01F C01R C012 -61.4(17) 7_665 . . . ?
C01V C012 C01V C01D -70(3) 7_665 . . . ?
C14 C38 C5 O0L -155.9(14) 8_545 . . . ?
C14 C38 C5 O0L -16(2) . . . . ?
C14 C38 C5 O0L 155.9(14) . . . 8_545 ?
C14 C38 C5 O0L 16(2) 8_545 . . 8_545 ?
C52 C38 C5 O0L -158.4(14) . . . 8_545 ?
C52 C38 C5 O0L 30(2) . . . . ?
C52 C38 C5 O0L 158.4(14) 8_545 . . . ?
C52 C38 C5 O0L -30(2) 8_545 . . 8_545 ?
C54 C0R C0S O0H 169.1(17) . . . . ?
C54 C0R C0S O0H 1(2) . . . 8_545 ?
C54 C0R C0S O0H -1(2) 8_545 . . . ?
C54 C0R C0S O0H -169.1(17) 8_545 . . 8_545 ?
C54 C0R C54 C01J -31(4) 8_545 . . . ?
C18 C0Y C21 C82 2(3) . . . . ?
C45 C0Y C11 C88 8(3) . . . . ?
C1 N0I C1 C52 -48(2) 8_545 . . . ?
C1 C52 C38 C52 35(3) . . . 8_545 ?
C1 C52 C38 C5 169.0(14) . . . . ?
C33 N0I C33 C14 53(3) 8_545 . . . ?
C33 C14 C38 C14 -37(3) . . . 8_545 ?
C33 C14 C38 C5 176.6(16) . . . . ?
C21 C0Y C18 C01P -29(3) . . . . ?
C88 N0X C01L C45 -3(4) . . . . ?
C11 C0Y C45 C01L -24(4) . . . . ?
C82 N0X C01P C18 10(3) . . . . ?
C4 N0N C4 C2 -53(3) 7_665 . . . ?
C2 C0P C0U O0F 140.9(14) . . . . ?
C2 C0P C0U O0F -140.9(14) 7_665 . . . ?
C2 C0P C0U O0Q -39.1(14) . . . . ?
C2 C0P C0U O0Q 39.1(14) 7_665 . . . ?
C2 C0P C0U C0U 0.0(9) . . . 7_665 ?
C2 C0P C0U C0U 0.0(13) 7_665 . . 7_665 ?
C2 C0P C2 C4 76(3) 7_665 . . . ?
C43 C0P C0U O0F 35.8(13) . . . . ?
C43 C0P C0U O0F -35.8(13) 7_665 . . . ?
C43 C0P C0U O0Q -144.2(13) . . . . ?
C43 C0P C0U O0Q 144.2(13) 7_665 . . . ?
C43 C0P C0U C0U 0.0(9) . . . 7_665 ?
C43 C0P C0U C0U 0.0(12) 7_665 . . 7_665 ?
C43 C0P C43 C63 -38.1(13) 7_665 . . 7_665 ?
C43 C0P C43 C63 -70(2) 7_665 . . . ?
C63 N0N C63 C43 75.7(18) 7_665 . . . ?
C63 C43 C63 N0N -58.5(13) 7_665 . . . ?
C38 C14 C33 N0I -9(3) . . . . ?
C38 C52 C1 N0I 7(3) . . . . ?

_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 -0.475 -0.272 -0.338 3946.6 834.5 ?

_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 2.485
_oxdiff_exptl_absorpt_empirical_full_min 0.319
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.495
2 0.505
# start Validation Reply Form
_vrf_PLAT220_AlOC-153            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT341_AlOC-153            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02182 Ang.  
RESPONSE: these carbons of the butyl chain are disordered, contributing
to their poor resolution.
;
# 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_I2@AlOC-155
_audit_block_doi                 10.5517/ccdc.csd.cc2bjkm2
_database_code_depnum_ccdc_archive 'CCDC 2160874'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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 H44 Al8 Cl18 Fe3 N12 O36, 3.2(I)'
_chemical_formula_sum            'C88 H60 Al8 Cl18 Fe3 I3.20 N12 O36'
_chemical_formula_weight         3289.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe I 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'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0980 5.4910 '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      tetragonal
_space_group_IT_number           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.15070(10)
_cell_length_b                   22.15070(10)
_cell_length_c                   18.5030(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9078.56(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15108
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.1780
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.255
_exptl_absorpt_coefficient_mu    6.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21471
_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 blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3235
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32649
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.438
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -141.00 -88.00   0.50    1.22    --  -74.78 -99.00 -90.00  106
  2  ω   -145.00-112.00   0.50    1.22    --  -74.78 -99.00 -60.00   66
  3  ω    -98.00  -6.00   0.50    1.22    --  -74.78  78.00 132.00  184
  4  ω   -114.00 -89.00   0.50    1.22    --  -74.78 -99.00 -30.00   50
  5  ω   -147.00 -86.00   0.50    1.22    --  -74.78 -95.00 119.00  122
  6  ω    -24.00  15.00   0.50    0.30    --   -0.62 -95.00 119.00   78
  7  ω    -16.00  21.00   0.50    0.30    --   -0.62  95.00-130.00   74
  8  ω    101.00 128.00   0.50    1.22    --   73.53  53.00   4.00   54
;
_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      -0.0147212000
_diffrn_orient_matrix_UB_12      -0.0559845000
_diffrn_orient_matrix_UB_13      -0.0207827000
_diffrn_orient_matrix_UB_21      0.0362870000
_diffrn_orient_matrix_UB_22      0.0053272000
_diffrn_orient_matrix_UB_23      -0.0575373000
_diffrn_orient_matrix_UB_31      0.0460589000
_diffrn_orient_matrix_UB_32      -0.0221301000
_diffrn_orient_matrix_UB_33      0.0387387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'Ga K\a'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4429
_reflns_number_total             5432
_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         3.060
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1451
_refine_ls_restrained_S_all      1.885
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3891
_refine_ls_wR_factor_ref         0.4058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01B) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C014) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00W) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C012) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0M) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl6) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(I6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I3) \\sim Ueq, Uanis(I4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(I5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N0F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C00V(0.5) C00W(0.5) C00Z(0.5) C011(0.5) C012(0.5) C014(0.5)
 C017(0.5) H017(0.5) C01B(0.5) H01B(0.5) C01D(0.5) H01D(0.5) C01E(0.5)
 H01E(0.5) C17(0.5) H17(0.5) C10(0.5) H10(0.5) I1(0.0625) I5(0.0125) I3(0.1)
 Cl1(0.35) Cl2(0.25) Cl3(0.25) Cl5(0.25) Cl4(0.25) Cl6(0.15) I2(0.05) I4(0.1)
 I6(0.05) I7(0.025)
4.a Riding coordinates:
 O08(H08), O09(H09), C00U(H00A,H00B), C01B(H01B), C17(H17)
4.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01D(H01D), C01E(H01E), C10(H10)
;
_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
Fe00 Fe 0.28013(5) 0.78013(5) 0.500000 0.0276(5) Uani 1 4 d S T P A 2
Fe1 Fe 0.500000 0.500000 1.000000 0.0269(6) Uani 1 8 d S T P . .
Al03 Al 0.61857(6) 0.88143(6) 0.90982(10) 0.0122(5) Uani 1 2 d S T P . .
Al04 Al 0.55307(6) 0.94693(6) 0.80195(10) 0.0128(5) Uani 1 2 d S T P . .
Cl05 Cl 0.500000 0.500000 0.86900(19) 0.0419(8) Uani 1 4 d S T P . .
Cl06 Cl 0.20195(17) 0.85443(18) 0.500000 0.0721(10) Uani 1 2 d S T P . .
O08 O 0.500000 1.000000 0.8456(3) 0.0135(12) Uani 1 4 d S T P . .
H08 H 0.500000 1.000000 0.893107 0.016 Uiso 1 4 d R U P . .
O09 O 0.59301(19) 0.90699(19) 1.000000 0.0129(12) Uani 1 4 d S T P . .
H09 H 0.564912 0.935090 1.000000 0.016 Uiso 1 4 d R U P . .
O0A O 0.54270(15) 0.88226(14) 0.86508(17) 0.0158(7) Uani 1 1 d . . . . .
O0B O 0.65454(15) 0.84546(15) 0.8234(2) 0.0209(10) Uani 1 2 d S T P . .
O0C O 0.61154(17) 0.79965(15) 0.93931(18) 0.0207(8) Uani 1 1 d . . . . .
O0D O 0.49187(17) 0.91990(17) 0.73848(19) 0.0245(8) Uani 1 1 d . . . . .
O0E O 0.60254(16) 0.89746(16) 0.7403(3) 0.0248(12) Uani 1 2 d S T P . .
N0F N 0.7325(2) 0.7675(2) 0.5879(4) 0.0298(11) Uani 1 2 d S TU P . .
N0G N 0.3323(2) 0.8323(2) 0.5811(3) 0.0300(15) Uani 1 2 d S T P . .
N0H N 0.5395(3) 0.5928(3) 1.000000 0.0304(15) Uani 1 2 d S T P . .
C0I C 0.5841(4) 0.7111(3) 1.000000 0.0261(16) Uani 1 2 d S T P . .
C0J C 0.4410(2) 0.9410(2) 0.7207(4) 0.0208(14) Uani 1 2 d S T P . .
C0K C 0.6045(3) 0.7753(3) 1.000000 0.0190(13) Uani 1 2 d S T P B .
C0L C 0.4032(3) 0.9032(3) 0.6723(5) 0.0314(18) Uani 1 2 d S T P . .
C0M C 0.6411(2) 0.8589(2) 0.7608(4) 0.0229(11) Uani 1 2 d S TU P C .
C0N C 0.6733(2) 0.8267(2) 0.7006(4) 0.0289(18) Uani 1 2 d S T P . .
C00U C 0.4937(5) 0.8426(5) 0.8739(7) 0.077(3) Uani 1 1 d . . . . .
H00A H 0.497201 0.822408 0.921475 0.093 Uiso 1 1 d R U . . .
H00B H 0.455341 0.865538 0.871925 0.093 Uiso 1 1 d R U . . .
C00V C 0.5973(7) 0.6725(6) 0.9434(7) 0.039(3) Uani 0.5 1 d . . P B 2
C00W C 0.4299(6) 0.8629(7) 0.6236(8) 0.041(3) Uani 0.5 1 d . U P A 1
C00Z C 0.4043(8) 0.8417(6) 0.6740(9) 0.051(4) Uani 0.5 1 d . U P A 2
C011 C 0.6836(9) 0.7651(6) 0.7029(9) 0.059(5) Uani 0.5 1 d . . P C 1
C012 C 0.6426(7) 0.8065(8) 0.6386(8) 0.051(4) Uani 0.5 1 d . U P C 2
C014 C 0.5451(9) 0.6892(6) 0.9465(8) 0.050(4) Uani 0.5 1 d . U P B 1
C017 C 0.3926(6) 0.8303(6) 0.5782(8) 0.039(3) Uani 0.5 1 d . U P A 1
H017 H 0.410836 0.805097 0.542839 0.047 Uiso 0.5 1 calc R U P A 1
C019 C 0.4951(10) 0.7932(9) 0.8134(11) 0.146(7) Uani 1 1 d . U . . .
C01B C 0.5734(7) 0.6128(6) 0.9448(8) 0.041(3) Uani 0.5 1 d . U P B 2
H01B H 0.581377 0.585925 0.905971 0.049 Uiso 0.5 1 d R U P B 2
C01D C 0.3666(8) 0.8081(7) 0.6292(8) 0.048(3) Uani 0.5 1 d . U P A 2
H01D H 0.366175 0.765428 0.634385 0.057 Uiso 0.5 1 calc R U P A 2
C01E C 0.6711(6) 0.7752(7) 0.5882(8) 0.045(3) Uani 0.5 1 d . U P C 2
H01E H 0.648013 0.757340 0.550566 0.054 Uiso 0.5 1 calc R U P C 2
C17 C 0.5278(8) 0.6306(7) 0.9482(9) 0.056(4) Uani 0.5 1 d . U P B 1
H17 H 0.500423 0.617195 0.912098 0.067 Uiso 0.5 1 d R U P B 1
C10 C 0.7110(7) 0.7378(6) 0.6434(7) 0.042(3) Uani 0.5 1 d . U P C 1
H10 H 0.714383 0.695072 0.643151 0.050 Uiso 0.5 1 calc R U P C 1
I1 I 0.45821(16) 0.95821(16) 1.000000 0.0567(11) Uani 0.25 4 d S T P . .
I5 I 0.3595(8) 0.8595(8) 1.000000 0.0526(17) Uani 0.05 4 d S TU P . .
I3 I 0.4541(5) 0.5738(4) 0.7450(4) 0.095(2) Uani 0.1 1 d . U P . .
Cl1 Cl 0.6533(4) 0.6845(3) 0.8753(5) 0.091(3) Uani 0.35 1 d . U P B 2
Cl2 Cl 0.4392(8) 0.7964(5) 0.7433(8) 0.119(5) Uani 0.25 1 d . U P . .
Cl3 Cl 0.6616(7) 0.7140(4) 0.7719(6) 0.103(5) Uani 0.25 1 d . U P C 1
Cl5 Cl 0.5627(5) 0.8007(9) 0.6317(8) 0.126(6) Uani 0.25 1 d . U P C 2
Cl4 Cl 0.5084(4) 0.8535(6) 0.6034(6) 0.081(3) Uani 0.25 1 d . U P A 1
Cl6 Cl 0.5132(11) 0.7289(7) 0.8720(12) 0.105(7) Uani 0.15 1 d . U P B 1
I2 I 0.3893(8) 0.8450(6) 0.9587(7) 0.090(5) Uani 0.05 1 d . . P . .
I4 I 0.4046(6) 0.6336(4) 0.6294(4) 0.114(3) Uani 0.1 1 d . U P . .
I6 I 0.5364(6) 0.8709(8) 0.5306(7) 0.078(4) Uani 0.05 1 d . U P D 1
I7 I 0.500000 1.000000 0.500000 0.181(9) Uani 0.2 8 d S T P D 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
Fe00 Cl06 2.389(4) . ?
Fe00 Cl06 2.389(4) 7_456 ?
Fe00 N0F 2.207(7) 12_656 ?
Fe00 N0F 2.207(7) 3_655 ?
Fe00 N0G 2.220(6) . ?
Fe00 N0G 2.220(6) 10_556 ?
Fe1 Cl05 2.424(4) . ?
Fe1 Cl05 2.424(4) 9_667 ?
Fe1 N0H 2.233(6) 9_667 ?
Fe1 N0H 2.233(6) 3_655 ?
Fe1 N0H 2.233(6) 11_567 ?
Fe1 N0H 2.233(6) . ?
Fe1 N0H 2.233(6) 10_557 ?
Al03 Al03 0.000(4) 15_775 ?
Al03 O09 1.851(3) . ?
Al03 O0A 1.874(4) . ?
Al03 O0A 1.873(4) 15_775 ?
Al03 O0B 1.956(5) . ?
Al03 O0B 1.956(5) 15_775 ?
Al03 O0C 1.898(4) . ?
Al03 O0C 1.898(4) 15_775 ?
Al04 O08 1.848(3) . ?
Al04 O0A 1.863(4) . ?
Al04 O0A 1.863(4) 15_775 ?
Al04 O0D 1.891(4) . ?
Al04 O0D 1.891(4) 15_775 ?
Al04 O0E 1.925(5) . ?
Al04 O0E 1.925(5) 15_775 ?
O08 H08 0.8798 . ?
O09 H09 0.8803 . ?
O0A C00U 1.407(9) . ?
O0B O0B 0.000(9) 15_775 ?
O0B C0M 1.232(9) 15_775 ?
O0B C0M 1.232(9) . ?
O0C C0K 1.255(5) . ?
O0D C0J 1.264(5) . ?
O0E O0E 0.000(12) 15_775 ?
O0E C0M 1.267(9) 15_775 ?
O0E C0M 1.267(9) . ?
N0F C01E 1.371(14) . ?
N0F C01E 1.371(14) 15_775 ?
N0F C10 1.309(15) 15_775 ?
N0F C10 1.309(15) . ?
N0G C017 1.337(14) 16_565 ?
N0G C017 1.337(14) . ?
N0G C01D 1.287(15) 16_565 ?
N0G C01D 1.287(15) . ?
N0H N0H 0.000(19) 10_557 ?
N0H C01B 1.343(15) 10_557 ?
N0H C01B 1.343(15) . ?
N0H C17 1.299(15) . ?
N0H C17 1.299(15) 10_557 ?
C0I C0K 1.493(10) . ?
C0I C00V 1.384(14) . ?
C0I C00V 1.384(14) 10_557 ?
C0I C014 1.400(16) . ?
C0I C014 1.400(16) 10_557 ?
C0J C0L 1.483(10) . ?
C0J C0L 1.483(10) 16_565 ?
C0L C0L 0.000(19) 16_565 ?
C0L C00W 1.400(15) . ?
C0L C00W 1.400(15) 16_565 ?
C0L C00Z 1.363(15) . ?
C0L C00Z 1.363(15) 16_565 ?
C0M C0M 0.000(18) 15_775 ?
C0M C0N 1.501(10) . ?
C0N C011 1.385(15) . ?
C0N C011 1.385(15) 15_775 ?
C0N C012 1.406(16) 15_775 ?
C0N C012 1.406(16) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9899 . ?
C00U C019 1.57(2) . ?
C00V C01B 1.424(16) . ?
C00V Cl1 1.788(14) . ?
C00W C017 1.383(16) . ?
C00W Cl4 1.791(17) . ?
C00Z C01D 1.391(18) . ?
C00Z Cl2 1.803(17) . ?
C011 C10 1.396(18) . ?
C011 Cl3 1.774(16) . ?
C012 C01E 1.323(19) . ?
C012 Cl5 1.778(19) . ?
C014 C17 1.35(2) . ?
C014 Cl6 1.781(19) . ?
C017 H017 0.9500 . ?
C01B H01B 0.9497 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C17 H17 0.9503 . ?
C10 H10 0.9500 . ?
I1 I1 2.618(10) 9_677 ?
I1 I5 3.09(3) . ?
I1 I2 3.033(12) 10_557 ?
I1 I2 3.033(12) 16_565 ?
I1 I2 3.033(12) 7_457 ?
I1 I2 3.033(12) . ?
I5 I2 1.06(2) 7_457 ?
I5 I2 1.06(2) 10_557 ?
I5 I2 1.06(2) . ?
I5 I2 1.06(2) 16_565 ?
I3 I3 2.722(10) 3_655 ?
I3 I3 2.722(10) 4_565 ?
I3 I4 2.746(9) . ?
Cl4 I6 2.585(17) 10_556 ?
I2 I2 2.06(4) 7_457 ?
I2 I2 1.39(4) 16_565 ?
I2 I2 1.53(3) 10_557 ?
I6 I6 1.13(3) 10_556 ?
I6 I6 3.12(3) 8_666 ?
I6 I6 2.90(3) 15_775 ?
I6 I7 3.025(18) . ?

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
Cl06 Fe00 Cl06 177.10(17) 7_456 . ?
N0F Fe00 Cl06 89.02(6) 3_655 . ?
N0F Fe00 Cl06 89.02(6) 12_656 7_456 ?
N0F Fe00 Cl06 89.02(6) 12_656 . ?
N0F Fe00 Cl06 89.02(6) 3_655 7_456 ?
N0F Fe00 N0F 94.9(4) 12_656 3_655 ?
N0F Fe00 N0G 175.1(3) 3_655 10_556 ?
N0F Fe00 N0G 90.0(3) 12_656 10_556 ?
N0F Fe00 N0G 175.1(3) 12_656 . ?
N0F Fe00 N0G 90.0(3) 3_655 . ?
N0G Fe00 Cl06 91.07(6) . . ?
N0G Fe00 Cl06 91.07(6) . 7_456 ?
N0G Fe00 Cl06 91.07(6) 10_556 . ?
N0G Fe00 Cl06 91.07(6) 10_556 7_456 ?
N0G Fe00 N0G 85.1(3) . 10_556 ?
Cl05 Fe1 Cl05 180.0 9_667 . ?
N0H Fe1 Cl05 90.0 9_667 . ?
N0H Fe1 Cl05 90.0 10_557 . ?
N0H Fe1 Cl05 90.0 3_655 . ?
N0H Fe1 Cl05 90.0 . 9_667 ?
N0H Fe1 Cl05 90.0 . . ?
N0H Fe1 Cl05 90.0 9_667 9_667 ?
N0H Fe1 Cl05 90.0 11_567 . ?
N0H Fe1 Cl05 90.0 11_567 9_667 ?
N0H Fe1 Cl05 90.0 3_655 9_667 ?
N0H Fe1 Cl05 90.0 10_557 9_667 ?
N0H Fe1 N0H 180.0 . 9_667 ?
N0H Fe1 N0H 180.0 10_557 9_667 ?
N0H Fe1 N0H 90.000(1) 9_667 3_655 ?
N0H Fe1 N0H 90.000(1) 10_557 11_567 ?
N0H Fe1 N0H 90.0 . 3_655 ?
N0H Fe1 N0H 90.000(1) . 11_567 ?
N0H Fe1 N0H 0.00(12) 10_557 . ?
N0H Fe1 N0H 90.0 9_667 11_567 ?
N0H Fe1 N0H 90.0 10_557 3_655 ?
N0H Fe1 N0H 180.0 11_567 3_655 ?
Al03 Al03 O09 0.00(12) 15_775 . ?
Al03 Al03 O0A 0(10) 15_775 15_775 ?
Al03 Al03 O0A 0(10) 15_775 . ?
Al03 Al03 O0B 0(10) 15_775 15_775 ?
Al03 Al03 O0B 0(10) 15_775 . ?
Al03 Al03 O0C 0(10) 15_775 15_775 ?
Al03 Al03 O0C 0(10) 15_775 . ?
O09 Al03 O0A 96.95(18) . . ?
O09 Al03 O0A 96.95(18) . 15_775 ?
O09 Al03 O0B 170.4(2) . 15_775 ?
O09 Al03 O0B 170.4(2) . . ?
O09 Al03 O0C 90.44(16) . 15_775 ?
O09 Al03 O0C 90.44(16) . . ?
O0A Al03 O0A 77.7(2) 15_775 . ?
O0A Al03 O0B 90.48(16) 15_775 . ?
O0A Al03 O0B 90.48(16) 15_775 15_775 ?
O0A Al03 O0B 90.48(16) . . ?
O0A Al03 O0B 90.48(16) . 15_775 ?
O0A Al03 O0C 169.18(17) 15_775 . ?
O0A Al03 O0C 93.60(15) . . ?
O0A Al03 O0C 169.18(17) . 15_775 ?
O0A Al03 O0C 93.60(15) 15_775 15_775 ?
O0B Al03 O0B 0.0(2) . 15_775 ?
O0C Al03 O0B 83.08(15) . 15_775 ?
O0C Al03 O0B 83.08(15) 15_775 . ?
O0C Al03 O0B 83.08(15) . . ?
O0C Al03 O0B 83.08(15) 15_775 15_775 ?
O0C Al03 O0C 94.2(2) . 15_775 ?
O08 Al04 O0A 97.87(18) . 15_775 ?
O08 Al04 O0A 97.87(18) . . ?
O08 Al04 O0D 90.95(17) . 15_775 ?
O08 Al04 O0D 90.95(17) . . ?
O08 Al04 O0E 169.5(2) . . ?
O08 Al04 O0E 169.5(2) . 15_775 ?
O0A Al04 O0A 78.3(2) 15_775 . ?
O0A Al04 O0D 93.30(16) 15_775 15_775 ?
O0A Al04 O0D 93.30(16) . . ?
O0A Al04 O0D 168.51(18) . 15_775 ?
O0A Al04 O0D 168.51(18) 15_775 . ?
O0A Al04 O0E 90.25(17) 15_775 15_775 ?
O0A Al04 O0E 90.25(17) . 15_775 ?
O0A Al04 O0E 90.25(17) 15_775 . ?
O0A Al04 O0E 90.25(17) . . ?
O0D Al04 O0D 93.9(3) . 15_775 ?
O0D Al04 O0E 81.93(16) 15_775 15_775 ?
O0D Al04 O0E 81.93(16) 15_775 . ?
O0D Al04 O0E 81.92(16) . 15_775 ?
O0D Al04 O0E 81.92(16) . . ?
O0E Al04 O0E 0.0(3) . 15_775 ?
Al04 O08 Al04 128.2(4) . 2_675 ?
Al04 O08 H08 115.9 . . ?
Al04 O08 H08 115.9 2_675 . ?
Al03 O09 Al03 0.00(9) 15_775 . ?
Al03 O09 Al03 128.7(4) 15_775 10_557 ?
Al03 O09 Al03 128.7(4) . 10_557 ?
Al03 O09 H09 115.6 15_775 . ?
Al03 O09 H09 115.6 . . ?
Al03 O09 H09 115.6 10_557 . ?
Al03 O0A Al03 0.00(13) 15_775 . ?
Al04 O0A Al03 100.02(16) . . ?
Al04 O0A Al03 100.02(16) . 15_775 ?
C00U O0A Al03 129.4(5) . . ?
C00U O0A Al03 129.4(5) . 15_775 ?
C00U O0A Al04 130.4(5) . . ?
Al03 O0B Al03 0.00(7) 15_775 . ?
O0B O0B Al03 0(10) 15_775 . ?
O0B O0B Al03 0(10) 15_775 15_775 ?
O0B O0B C0M 0(10) 15_775 15_775 ?
O0B O0B C0M 0(10) 15_775 . ?
C0M O0B Al03 124.9(5) 15_775 15_775 ?
C0M O0B Al03 124.9(5) . 15_775 ?
C0M O0B Al03 124.9(5) . . ?
C0M O0B Al03 124.9(5) 15_775 . ?
C0M O0B C0M 0.0(5) 15_775 . ?
Al03 O0C Al03 0.00(11) 15_775 . ?
C0K O0C Al03 132.6(4) . 15_775 ?
C0K O0C Al03 132.6(4) . . ?
C0J O0D Al04 133.2(4) . . ?
O0E O0E Al04 0(10) 15_775 . ?
O0E O0E C0M 0(10) 15_775 . ?
O0E O0E C0M 0(10) 15_775 15_775 ?
C0M O0E Al04 126.1(5) 15_775 . ?
C0M O0E Al04 126.1(5) . . ?
C0M O0E C0M 0.0(7) 15_775 . ?
C01E N0F C01E 75.7(14) 15_775 . ?
C10 N0F Fe00 120.8(7) . 11_566 ?
C10 N0F Fe00 120.8(7) 15_775 11_566 ?
C10 N0F C01E 116.7(10) . 15_775 ?
C10 N0F C01E 72.5(10) 15_775 15_775 ?
C10 N0F C10 75.4(14) 15_775 . ?
C017 N0G C017 93.7(13) 16_565 . ?
C01D N0G Fe00 123.9(7) 16_565 . ?
C01D N0G Fe00 123.9(7) . . ?
C01D N0G C017 117.7(10) . 16_565 ?
C01D N0G C017 54.9(10) 16_565 16_565 ?
C01D N0G C01D 90.8(15) 16_565 . ?
N0H N0H Fe1 0.0(6) 10_557 . ?
N0H N0H C01B 0(10) 10_557 10_557 ?
N0H N0H C01B 0(10) 10_557 . ?
N0H N0H C17 0(10) 10_557 10_557 ?
N0H N0H C17 0(10) 10_557 . ?
C01B N0H Fe1 121.5(6) . . ?
C01B N0H Fe1 121.5(6) 10_557 . ?
C01B N0H C01B 99.0(14) 10_557 . ?
C17 N0H Fe1 121.0(7) . . ?
C17 N0H Fe1 121.0(7) 10_557 . ?
C17 N0H C01B 117.3(10) . 10_557 ?
C17 N0H C01B 48.4(10) 10_557 10_557 ?
C17 N0H C17 95.1(17) 10_557 . ?
C00V C0I C0K 121.7(6) 10_557 . ?
C00V C0I C0K 121.7(6) . . ?
C014 C0I C0K 121.1(7) . . ?
C014 C0I C0K 121.1(7) 10_557 . ?
C014 C0I C014 90.0(15) . 10_557 ?
O0D C0J O0D 126.2(6) 16_565 . ?
O0D C0J C0L 116.9(3) 16_565 . ?
O0D C0J C0L 116.9(3) . 16_565 ?
O0D C0J C0L 116.9(3) . . ?
O0D C0J C0L 116.9(3) 16_565 16_565 ?
C0L C0J C0L 0.0(8) . 16_565 ?
O0C C0K O0C 126.9(6) 10_557 . ?
O0C C0K C0I 116.5(3) 10_557 . ?
O0C C0K C0I 116.5(3) . . ?
C00W C0L C0J 120.6(7) 16_565 . ?
C00W C0L C0J 120.6(7) . . ?
C00W C0L C00W 97.1(13) 16_565 . ?
C00Z C0L C0J 122.7(7) . . ?
C00Z C0L C0J 122.7(7) 16_565 . ?
C00Z C0L C00W 116.6(9) . 16_565 ?
C00Z C0L C00W 50.9(10) 16_565 16_565 ?
C00Z C0L C00Z 92.0(16) 16_565 . ?
O0B C0M O0B 0.0(3) . 15_775 ?
O0B C0M O0E 127.4(7) 15_775 15_775 ?
O0B C0M O0E 127.4(7) . . ?
O0B C0M O0E 127.4(7) 15_775 . ?
O0B C0M O0E 127.4(7) . 15_775 ?
O0B C0M C0N 118.0(6) 15_775 . ?
O0B C0M C0N 118.0(6) . . ?
O0E C0M O0E 0.0(5) . 15_775 ?
O0E C0M C0N 114.6(6) . . ?
O0E C0M C0N 114.6(6) 15_775 . ?
C0M C0M O0B 0(10) 15_775 . ?
C0M C0M O0B 0(10) 15_775 15_775 ?
C0M C0M O0E 0(10) 15_775 . ?
C0M C0M O0E 0(10) 15_775 15_775 ?
C0M C0M C0N 0(10) 15_775 . ?
C0M C0N C0M 0.0(4) 15_775 . ?
C011 C0N C0M 121.6(7) 15_775 . ?
C011 C0N C0M 121.6(7) . . ?
C011 C0N C0M 121.6(7) 15_775 15_775 ?
C011 C0N C0M 121.6(7) . 15_775 ?
C011 C0N C011 71.0(17) 15_775 . ?
C011 C0N C012 77.9(11) 15_775 15_775 ?
C011 C0N C012 116.6(10) . 15_775 ?
C012 C0N C0M 121.8(7) 15_775 15_775 ?
C012 C0N C0M 121.8(8) . 15_775 ?
C012 C0N C0M 121.8(7) 15_775 . ?
C012 C0N C0M 121.8(8) . . ?
C012 C0N C012 69.0(16) . 15_775 ?
O0A C00U H00A 108.9 . . ?
O0A C00U H00B 109.7 . . ?
O0A C00U C019 109.7(11) . . ?
H00A C00U H00B 109.5 . . ?
C019 C00U H00A 108.6 . . ?
C019 C00U H00B 110.5 . . ?
C0I C00V C01B 118.8(10) . . ?
C0I C00V Cl1 126.0(8) . . ?
C01B C00V Cl1 114.2(10) . . ?
C0L C00W C0L 0.0(8) 16_565 . ?
C0L C00W Cl4 128.3(9) . . ?
C0L C00W Cl4 128.3(9) 16_565 . ?
C017 C00W C0L 118.1(12) . 16_565 ?
C017 C00W C0L 118.1(12) . . ?
C017 C00W Cl4 113.1(11) . . ?
C0L C00Z C0L 0.0(8) 16_565 . ?
C0L C00Z C01D 120.7(12) 16_565 . ?
C0L C00Z C01D 120.7(12) . . ?
C0L C00Z Cl2 125.5(9) 16_565 . ?
C0L C00Z Cl2 125.5(9) . . ?
C01D C00Z Cl2 112.5(11) . . ?
C0N C011 C10 118.4(12) . . ?
C0N C011 Cl3 127.2(10) . . ?
C10 C011 Cl3 114.3(11) . . ?
C0N C012 Cl5 124.2(10) . . ?
C01E C012 C0N 120.8(13) . . ?
C01E C012 Cl5 112.7(12) . . ?
C0I C014 Cl6 128.4(11) . . ?
C17 C014 C0I 119.3(12) . . ?
C17 C014 Cl6 112.3(12) . . ?
N0G C017 C00W 123.7(13) . . ?
N0G C017 H017 118.2 . . ?
C00W C017 H017 118.2 . . ?
N0H C01B N0H 0.0(7) 10_557 . ?
N0H C01B C00V 121.9(11) 10_557 . ?
N0H C01B C00V 121.9(11) . . ?
N0H C01B H01B 118.2 10_557 . ?
N0H C01B H01B 118.2 . . ?
C00V C01B H01B 119.9 . . ?
N0G C01D C00Z 122.8(13) . . ?
N0G C01D H01D 118.6 . . ?
C00Z C01D H01D 118.6 . . ?
N0F C01E H01E 118.6 . . ?
C012 C01E N0F 122.8(13) . . ?
C012 C01E H01E 118.6 . . ?
N0H C17 N0H 0.0(4) 10_557 . ?
N0H C17 C014 125.4(13) . . ?
N0H C17 C014 125.4(13) 10_557 . ?
N0H C17 H17 116.4 . . ?
N0H C17 H17 116.4 10_557 . ?
C014 C17 H17 117.6 . . ?
N0F C10 C011 124.1(12) . . ?
N0F C10 H10 118.0 . . ?
C011 C10 H10 118.0 . . ?
I1 I1 I5 180.0(2) 9_677 . ?
I1 I1 I2 160.1(4) 9_677 10_557 ?
I1 I1 I2 160.1(4) 9_677 . ?
I1 I1 I2 160.1(4) 9_677 7_457 ?
I1 I1 I2 160.1(4) 9_677 16_565 ?
I2 I1 I5 19.9(4) 7_457 . ?
I2 I1 I5 19.9(4) 16_565 . ?
I2 I1 I5 19.9(4) . . ?
I2 I1 I5 19.9(4) 10_557 . ?
I2 I1 I2 29.2(5) 16_565 7_457 ?
I2 I1 I2 29.2(5) . 10_557 ?
I2 I1 I2 39.8(7) 16_565 10_557 ?
I2 I1 I2 26.4(7) . 16_565 ?
I2 I1 I2 39.8(7) . 7_457 ?
I2 I1 I2 26.4(7) 7_457 10_557 ?
I2 I5 I1 76.9(16) 16_565 . ?
I2 I5 I1 76.9(16) 7_457 . ?
I2 I5 I1 76.9(16) 10_557 . ?
I2 I5 I1 76.9(16) . . ?
I2 I5 I2 81.8(15) 16_565 . ?
I2 I5 I2 92.3(15) 7_457 16_565 ?
I2 I5 I2 81.8(15) 7_457 10_557 ?
I2 I5 I2 154(3) 16_565 10_557 ?
I2 I5 I2 92.3(15) . 10_557 ?
I2 I5 I2 154(3) 7_457 . ?
I3 I3 I3 89.997(1) 3_655 4_565 ?
I3 I3 I4 119.9(4) 4_565 . ?
I3 I3 I4 112.3(5) 3_655 . ?
C00W Cl4 I6 114.6(8) . 10_556 ?
I5 I2 I1 83.2(16) . . ?
I5 I2 I2 49.1(7) . 16_565 ?
I5 I2 I2 13.1(16) . 7_457 ?
I5 I2 I2 43.9(8) . 10_557 ?
I2 I2 I1 75.4(3) 10_557 . ?
I2 I2 I1 76.8(3) 16_565 . ?
I2 I2 I1 70.1(4) 7_457 . ?
I2 I2 I2 47.8(7) 16_565 7_457 ?
I2 I2 I2 90.004(1) 16_565 10_557 ?
I2 I2 I2 42.2(7) 10_557 7_457 ?
I6 I6 I6 90.003(7) 10_556 15_775 ?
I6 I6 I6 21.3(5) 15_775 8_666 ?
I6 I6 I6 68.7(5) 10_556 8_666 ?
I6 I6 I7 79.2(2) 10_556 . ?
I6 I6 I7 61.3(2) 15_775 . ?
I7 I6 I6 59.0(2) . 8_666 ?
I6 I7 I6 21.6(5) 2_675 9_676 ?
I6 I7 I6 122.6(5) 10_556 16_565 ?
I6 I7 I6 21.6(5) 7_456 16_565 ?
I6 I7 I6 21.6(5) 15_775 8_666 ?
I6 I7 I6 122.6(5) 15_775 9_676 ?
I6 I7 I6 180.0 16_565 8_666 ?
I6 I7 I6 62.0(5) 16_565 9_676 ?
I6 I7 I6 57.4(5) . 15_775 ?
I6 I7 I6 122.6(5) 2_675 8_666 ?
I6 I7 I6 122.6(5) . 7_456 ?
I6 I7 I6 158.4(5) 15_775 16_565 ?
I6 I7 I6 180.0 15_775 7_456 ?
I6 I7 I6 57.4(5) 2_675 16_565 ?
I6 I7 I6 158.4(5) . 2_675 ?
I6 I7 I6 180.0 . 9_676 ?
I6 I7 I6 118.0(5) 15_775 2_675 ?
I6 I7 I6 57.4(5) 7_456 9_676 ?
I6 I7 I6 62.0(5) 7_456 2_675 ?
I6 I7 I6 158.4(5) 10_556 9_676 ?
I6 I7 I6 21.6(5) . 10_556 ?
I6 I7 I6 62.0(5) . 8_666 ?
I6 I7 I6 62.0(5) 15_775 10_556 ?
I6 I7 I6 158.4(5) 7_456 8_666 ?
I6 I7 I6 118.0(5) 7_456 10_556 ?
I6 I7 I6 57.4(5) 10_556 8_666 ?
I6 I7 I6 180.0(5) 2_675 10_556 ?
I6 I7 I6 118.0(5) 9_676 8_666 ?
I6 I7 I6 118.0(5) . 16_565 ?

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
Fe00 N0F C01E C012 -176.3(14) 11_566 . . . ?
Fe00 N0G C01D C00Z 172.3(13) . . . . ?
Fe1 N0H C01B N0H 0(100) . . . 10_557 ?
Fe1 N0H C01B C00V 178.2(11) . . . . ?
Fe1 N0H C17 N0H 0(100) . . . 10_557 ?
Fe1 N0H C17 C014 173.8(16) . . . . ?
Al03 Al03 O09 Al03 0(100) 15_775 . . 10_557 ?
Al03 Al03 O0A Al04 0.00(15) 15_775 . . . ?
Al03 Al03 O0A C00U 0.00(10) 15_775 . . . ?
Al03 Al03 O0C C0K 0.0(3) 15_775 . . . ?
Al03 O0A C00U C019 -96.0(12) . . . . ?
Al03 O0A C00U C019 -96.0(12) 15_775 . . . ?
Al03 O0B C0M O0B 0(100) 15_775 . . 15_775 ?
Al03 O0B C0M O0B 0(100) . . . 15_775 ?
Al03 O0B C0M O0E 0.000(5) 15_775 . . 15_775 ?
Al03 O0B C0M O0E 0.000(5) . . . . ?
Al03 O0B C0M O0E 0.000(5) . . . 15_775 ?
Al03 O0B C0M O0E 0.000(5) 15_775 . . . ?
Al03 O0B C0M C0M 0(100) 15_775 . . 15_775 ?
Al03 O0B C0M C0M 0(100) . . . 15_775 ?
Al03 O0B C0M C0N 180.000(3) . . . . ?
Al03 O0B C0M C0N 180.000(3) 15_775 . . . ?
Al03 O0C C0K O0C -14.8(11) . . . 10_557 ?
Al03 O0C C0K O0C -14.8(11) 15_775 . . 10_557 ?
Al03 O0C C0K C0I 163.7(5) 15_775 . . . ?
Al03 O0C C0K C0I 163.7(5) . . . . ?
Al04 O0A C00U C019 79.3(13) . . . . ?
Al04 O0D C0J O0D 6.9(12) . . . 16_565 ?
Al04 O0D C0J C0L -175.3(5) . . . 16_565 ?
Al04 O0D C0J C0L -175.3(5) . . . . ?
Al04 O0E C0M O0B 0.000(5) . . . 15_775 ?
Al04 O0E C0M O0B 0.000(5) . . . . ?
Al04 O0E C0M O0E 0(100) . . . 15_775 ?
Al04 O0E C0M C0M 0.0(6) . . . 15_775 ?
Al04 O0E C0M C0N 180.000(2) . . . . ?
O08 Al04 O0A Al03 -111.67(17) . . . 15_775 ?
O08 Al04 O0A Al03 -111.67(17) . . . . ?
O08 Al04 O0A C00U 72.0(8) . . . . ?
O08 Al04 O0D C0J 16.2(6) . . . . ?
O09 Al03 O0A Al03 0(100) . . . 15_775 ?
O09 Al03 O0A Al04 110.79(17) . . . . ?
O09 Al03 O0A C00U -72.8(8) . . . . ?
O09 Al03 O0C Al03 0(100) . . . 15_775 ?
O09 Al03 O0C C0K -12.5(6) . . . . ?
O0A Al03 O09 Al03 -140.80(11) 15_775 . . 10_557 ?
O0A Al03 O09 Al03 0(100) . . . 15_775 ?
O0A Al03 O09 Al03 140.80(11) . . . 10_557 ?
O0A Al03 O09 Al03 0(100) 15_775 . . 15_775 ?
O0A Al03 O0A Al03 0(18) 15_775 . . 15_775 ?
O0A Al03 O0A Al04 15.1(2) 15_775 . . . ?
O0A Al03 O0A C00U -168.4(7) 15_775 . . . ?
O0A Al03 O0C Al03 0(100) . . . 15_775 ?
O0A Al03 O0C Al03 0(100) 15_775 . . 15_775 ?
O0A Al03 O0C C0K -145.7(9) 15_775 . . . ?
O0A Al03 O0C C0K -109.5(6) . . . . ?
O0A Al04 O08 Al04 -140.43(11) . . . 2_675 ?
O0A Al04 O08 Al04 140.43(11) 15_775 . . 2_675 ?
O0A Al04 O0A Al03 -15.2(2) 15_775 . . . ?
O0A Al04 O0A Al03 -15.2(2) 15_775 . . 15_775 ?
O0A Al04 O0A C00U 168.4(7) 15_775 . . . ?
O0A Al04 O0D C0J 156.4(8) 15_775 . . . ?
O0A Al04 O0D C0J 114.1(6) . . . . ?
O0B Al03 O0A Al03 0(82) 15_775 . . 15_775 ?
O0B Al03 O0A Al03 0(82) . . . 15_775 ?
O0B Al03 O0A Al04 -75.24(16) . . . . ?
O0B Al03 O0A Al04 -75.24(16) 15_775 . . . ?
O0B Al03 O0A C00U 101.2(8) . . . . ?
O0B Al03 O0A C00U 101.2(8) 15_775 . . . ?
O0B Al03 O0C Al03 0(87) 15_775 . . 15_775 ?
O0B Al03 O0C Al03 0(87) . . . 15_775 ?
O0B Al03 O0C C0K 160.5(6) 15_775 . . . ?
O0B Al03 O0C C0K 160.5(6) . . . . ?
O0B O0B C0M O0E 0(100) 15_775 . . . ?
O0B O0B C0M O0E 0(100) 15_775 . . 15_775 ?
O0B O0B C0M C0M 0.0 15_775 . . 15_775 ?
O0B O0B C0M C0N 0.0(11) 15_775 . . . ?
O0B C0M C0N C0M 0(100) 15_775 . . 15_775 ?
O0B C0M C0N C0M 0(100) . . . 15_775 ?
O0B C0M C0N C011 -42.9(11) . . . 15_775 ?
O0B C0M C0N C011 42.9(11) . . . . ?
O0B C0M C0N C011 42.9(11) 15_775 . . . ?
O0B C0M C0N C011 -42.9(11) 15_775 . . 15_775 ?
O0B C0M C0N C012 -138.2(10) . . . 15_775 ?
O0B C0M C0N C012 -138.2(10) 15_775 . . 15_775 ?
O0B C0M C0N C012 138.2(10) 15_775 . . . ?
O0B C0M C0N C012 138.2(10) . . . . ?
O0C Al03 O09 Al03 47.12(12) . . . 10_557 ?
O0C Al03 O09 Al03 -47.12(12) 15_775 . . 10_557 ?
O0C Al03 O09 Al03 0.0(4) . . . 15_775 ?
O0C Al03 O09 Al03 0.0(4) 15_775 . . 15_775 ?
O0C Al03 O0A Al03 0(100) . . . 15_775 ?
O0C Al03 O0A Al03 0(23) 15_775 . . 15_775 ?
O0C Al03 O0A Al04 -22.0(10) 15_775 . . . ?
O0C Al03 O0A Al04 -158.33(17) . . . . ?
O0C Al03 O0A C00U 154.5(11) 15_775 . . . ?
O0C Al03 O0A C00U 18.1(8) . . . . ?
O0C Al03 O0C Al03 0(10) 15_775 . . 15_775 ?
O0C Al03 O0C C0K 78.0(6) 15_775 . . . ?
O0D Al04 O08 Al04 -46.96(13) . . . 2_675 ?
O0D Al04 O08 Al04 46.96(13) 15_775 . . 2_675 ?
O0D Al04 O0A Al03 156.92(17) . . . 15_775 ?
O0D Al04 O0A Al03 28.1(10) 15_775 . . . ?
O0D Al04 O0A Al03 156.92(17) . . . . ?
O0D Al04 O0A Al03 28.1(10) 15_775 . . 15_775 ?
O0D Al04 O0A C00U -148.2(11) 15_775 . . . ?
O0D Al04 O0A C00U -19.4(8) . . . . ?
O0D Al04 O0D C0J -74.8(6) 15_775 . . . ?
O0D C0J C0L C0L 0.0(3) 16_565 . . 16_565 ?
O0D C0J C0L C0L 0.0(6) . . . 16_565 ?
O0D C0J C0L C00W 28.4(13) 16_565 . . 16_565 ?
O0D C0J C0L C00W -28.4(13) . . . . ?
O0D C0J C0L C00W 149.6(10) 16_565 . . . ?
O0D C0J C0L C00W -149.6(10) . . . 16_565 ?
O0D C0J C0L C00Z -149.7(12) 16_565 . . . ?
O0D C0J C0L C00Z 32.3(14) . . . . ?
O0D C0J C0L C00Z 149.7(12) . . . 16_565 ?
O0D C0J C0L C00Z -32.3(14) 16_565 . . 16_565 ?
O0E Al04 O08 Al04 0.000(9) 15_775 . . 2_675 ?
O0E Al04 O08 Al04 0.000(9) . . . 2_675 ?
O0E Al04 O0A Al03 74.99(16) 15_775 . . 15_775 ?
O0E Al04 O0A Al03 74.99(16) . . . . ?
O0E Al04 O0A Al03 74.99(16) . . . 15_775 ?
O0E Al04 O0A Al03 74.99(16) 15_775 . . . ?
O0E Al04 O0A C00U -101.4(8) 15_775 . . . ?
O0E Al04 O0A C00U -101.4(8) . . . . ?
O0E Al04 O0D C0J -156.1(6) . . . . ?
O0E Al04 O0D C0J -156.1(6) 15_775 . . . ?
O0E O0E C0M O0B 0.0(4) 15_775 . . 15_775 ?
O0E O0E C0M O0B 0.0(4) 15_775 . . . ?
O0E O0E C0M C0M 0.0 15_775 . . 15_775 ?
O0E O0E C0M C0N 0(100) 15_775 . . . ?
O0E C0M C0N C0M 0(100) 15_775 . . 15_775 ?
O0E C0M C0N C0M 0(100) . . . 15_775 ?
O0E C0M C0N C011 -137.1(11) 15_775 . . . ?
O0E C0M C0N C011 -137.1(11) . . . . ?
O0E C0M C0N C011 137.1(11) . . . 15_775 ?
O0E C0M C0N C011 137.1(11) 15_775 . . 15_775 ?
O0E C0M C0N C012 41.8(10) 15_775 . . 15_775 ?
O0E C0M C0N C012 -41.8(10) 15_775 . . . ?
O0E C0M C0N C012 -41.8(10) . . . . ?
O0E C0M C0N C012 41.8(10) . . . 15_775 ?
N0H N0H C01B C00V 0.0(5) 10_557 . . . ?
N0H N0H C17 C014 0.0(6) 10_557 . . . ?
C0I C00V C01B N0H -1(2) . . . . ?
C0I C00V C01B N0H -1(2) . . . 10_557 ?
C0I C014 C17 N0H 7(3) . . . . ?
C0I C014 C17 N0H 7(3) . . . 10_557 ?
C0J C0L C00W C0L 0(81) . . . 16_565 ?
C0J C0L C00W C017 -177.9(11) . . . . ?
C0J C0L C00W Cl4 -6.3(19) . . . . ?
C0J C0L C00Z C0L 0(100) . . . 16_565 ?
C0J C0L C00Z C01D 177.9(13) . . . . ?
C0J C0L C00Z Cl2 12(2) . . . . ?
C0K C0I C00V C01B -176.2(11) . . . . ?
C0K C0I C00V Cl1 16.3(18) . . . . ?
C0K C0I C014 C17 179.7(15) . . . . ?
C0K C0I C014 Cl6 0(2) . . . . ?
C0L C0J C0L C00W 0(100) 16_565 . . . ?
C0L C0J C0L C00W 0(100) 16_565 . . 16_565 ?
C0L C0J C0L C00Z 0(30) 16_565 . . 16_565 ?
C0L C0J C0L C00Z 0(100) 16_565 . . . ?
C0L C0L C00W C017 0.0(8) 16_565 . . . ?
C0L C0L C00W Cl4 0.0(12) 16_565 . . . ?
C0L C0L C00Z C01D 0(9) 16_565 . . . ?
C0L C0L C00Z Cl2 0(7) 16_565 . . . ?
C0L C00W C017 N0G -4(2) . . . . ?
C0L C00W C017 N0G -4(2) 16_565 . . . ?
C0L C00W Cl4 I6 -120.9(13) . . . 10_556 ?
C0L C00W Cl4 I6 -120.9(13) 16_565 . . 10_556 ?
C0L C00Z C01D N0G 5(3) 16_565 . . . ?
C0L C00Z C01D N0G 5(3) . . . . ?
C0M O0B C0M O0B 0(100) 15_775 . . 15_775 ?
C0M O0B C0M O0E 0(100) 15_775 . . 15_775 ?
C0M O0B C0M O0E 0(100) 15_775 . . . ?
C0M O0B C0M C0N 0(100) 15_775 . . . ?
C0M O0E C0M O0B 0(86) 15_775 . . . ?
C0M O0E C0M O0B 0(86) 15_775 . . 15_775 ?
C0M O0E C0M O0E 0(100) 15_775 . . 15_775 ?
C0M O0E C0M C0N 0(100) 15_775 . . . ?
C0M C0M C0N C011 0.0(10) 15_775 . . 15_775 ?
C0M C0M C0N C011 0.0(8) 15_775 . . . ?
C0M C0M C0N C012 0.0(8) 15_775 . . . ?
C0M C0M C0N C012 0.0(10) 15_775 . . 15_775 ?
C0M C0N C011 C10 176.9(12) 15_775 . . . ?
C0M C0N C011 C10 176.9(12) . . . . ?
C0M C0N C011 Cl3 1(2) . . . . ?
C0M C0N C011 Cl3 1(2) 15_775 . . . ?
C0M C0N C012 C01E -176.0(14) . . . . ?
C0M C0N C012 C01E -176.0(14) 15_775 . . . ?
C0M C0N C012 Cl5 -15(2) 15_775 . . . ?
C0M C0N C012 Cl5 -15(2) . . . . ?
C0N C011 C10 N0F 6(3) . . . . ?
C0N C012 C01E N0F -9(3) . . . . ?
C00V C0I C0K O0C -153.5(10) . . . 10_557 ?
C00V C0I C0K O0C 153.5(10) 10_557 . . . ?
C00V C0I C0K O0C 27.8(12) . . . . ?
C00V C0I C0K O0C -27.8(12) 10_557 . . 10_557 ?
C00V C0I C00V C01B 48(2) 10_557 . . . ?
C00V C0I C00V Cl1 -119.4(9) 10_557 . . . ?
C00W C0L C00W C0L 0(100) 16_565 . . 16_565 ?
C00W C0L C00W C017 -45.7(19) 16_565 . . . ?
C00W C0L C00W Cl4 125.9(11) 16_565 . . . ?
C00Z C0L C00Z C0L 0(100) 16_565 . . 16_565 ?
C00Z C0L C00Z C01D 46(2) 16_565 . . . ?
C00Z C0L C00Z Cl2 -119.6(13) 16_565 . . . ?
C011 C0N C011 C10 -67(2) 15_775 . . . ?
C011 C0N C011 Cl3 116.9(15) 15_775 . . . ?
C012 C0N C012 C01E 68.7(19) 15_775 . . . ?
C012 C0N C012 Cl5 -129.8(14) 15_775 . . . ?
C014 C0I C0K O0C -145.0(11) 10_557 . . . ?
C014 C0I C0K O0C 33.7(13) 10_557 . . 10_557 ?
C014 C0I C0K O0C 145.0(11) . . . 10_557 ?
C014 C0I C0K O0C -33.7(13) . . . . ?
C014 C0I C014 C17 -53(2) 10_557 . . . ?
C014 C0I C014 Cl6 127.2(16) 10_557 . . . ?
C017 N0G C017 C00W 52(2) 16_565 . . . ?
C017 C00W Cl4 I6 51.1(15) . . . 10_556 ?
C01B N0H C01B N0H 0.0(9) 10_557 . . 10_557 ?
C01B N0H C01B C00V -46(2) 10_557 . . . ?
C01D N0G C01D C00Z -55(2) 16_565 . . . ?
C01E N0F C01E C012 -57(2) 15_775 . . . ?
C17 N0H C17 N0H 0(100) 10_557 . . 10_557 ?
C17 N0H C17 C014 43(3) 10_557 . . . ?
C10 N0F C10 C011 58.7(19) 15_775 . . . ?
I1 I5 I2 I2 76.0(16) . . . 10_557 ?
I1 I5 I2 I2 -78.4(14) . . . 16_565 ?
I1 I5 I2 I2 0.004(14) . . . 7_457 ?
Cl1 C00V C01B N0H 167.6(12) . . . 10_557 ?
Cl1 C00V C01B N0H 167.6(12) . . . . ?
Cl2 C00Z C01D N0G 172.5(14) . . . . ?
Cl3 C011 C10 N0F -177.5(14) . . . . ?
Cl5 C012 C01E N0F -172.4(14) . . . . ?
Cl4 C00W C017 N0G -177.2(12) . . . . ?
Cl6 C014 C17 N0H -173.0(18) . . . . ?
Cl6 C014 C17 N0H -173.0(18) . . . 10_557 ?
I2 I5 I2 I1 -76.0(16) 10_557 . . . ?
I2 I5 I2 I1 78.4(14) 16_565 . . . ?
I2 I5 I2 I1 -0.004(8) 7_457 . . . ?
I2 I5 I2 I2 154(3) 16_565 . . 10_557 ?
I2 I5 I2 I2 76.0(16) 7_457 . . 10_557 ?
I2 I5 I2 I2 -78.4(13) 7_457 . . 16_565 ?
I2 I5 I2 I2 -154(3) 10_557 . . 16_565 ?
I2 I5 I2 I2 78.4(14) 16_565 . . 7_457 ?
I2 I5 I2 I2 -76.0(16) 10_557 . . 7_457 ?

_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 0.500 254.1 112.1 ?
2 0.090 0.199 0.000 12.9 0.0 ?
3 0.220 0.280 0.000 69.0 11.0 ?
4 0.199 0.910 0.000 12.9 0.0 ?
5 0.280 0.780 0.000 69.0 10.8 ?
6 0.500 0.500 0.500 254.1 111.7 ?
7 0.301 0.410 0.000 12.9 1.7 ?
8 0.410 0.699 0.000 12.9 1.6 ?
9 0.590 0.301 0.000 12.9 0.0 ?
10 0.720 0.220 0.000 69.0 11.0 ?
11 0.699 0.590 0.000 12.9 0.0 ?
12 0.780 0.720 0.000 69.0 10.9 ?
13 0.801 0.090 0.000 12.9 1.8 ?
14 0.910 0.801 0.000 12.9 1.6 ?

_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 3.456
_oxdiff_exptl_absorpt_empirical_full_min 0.755
# start Validation Reply Form
_vrf_PLAT220_I2@AlOC-155         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio
RESPONSE:These alerts are generated because there is a large
amount of disorder in the structure
;
_vrf_PLAT315_I2@AlOC-155         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C019 Check   
RESPONSE: Due to the disordered end-group carbon of n-butanol is removed, 
but we are confident that the structure is valid.
;
_vrf_PLAT084_I2@AlOC-155         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: We made several attempts to obtain better quality data for this structure,
however, due to the high temperature iodine steam treatment, resulting in disorder,
poor crystal quality ect. the wR2 value is high. There is no problem with the data before 
processing, and we are sure that the structure is reliable.
;
# 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-154
_audit_block_doi                 10.5517/ccdc.csd.cc2bjkjz
_database_code_depnum_ccdc_archive 'CCDC 2160871'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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 H84 Al8 Br6 Fe3 N12 O36, Br'
_chemical_formula_sum            'C104 H124 Al8 Br6.96 Fe3 N12 O36'
_chemical_formula_weight         3057.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al Fe Br c n o h'
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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.06660(10)
_cell_length_b                   22.06660(10)
_cell_length_c                   18.45810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8987.89(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14899
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.6440
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75778
_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 dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3091
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31137
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.746
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_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     86.00 144.00   0.50    0.37    --   73.84 148.00 -15.00  116
  2  ω     38.00  72.00   0.50    0.09    --   -0.62  38.00-150.00   68
  3  ω     -2.00  89.00   0.50    0.37    --   73.84 -20.00 -51.00  182
  4  ω    -12.00  25.00   0.50    0.09    --   -0.62  38.00-150.00   74
  5  ω   -106.00 -47.00   0.50    0.37    --  -75.09 125.00  90.00  118
  6  ω    -65.00 -22.00   0.50    0.37    --  -75.09  38.00-120.00   86
  7  ω   -147.00-121.00   0.50    0.37    --  -75.09-106.00-178.00   52
;
_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      0.0366727000
_diffrn_orient_matrix_UB_12      0.0464005000
_diffrn_orient_matrix_UB_13      0.0162649000
_diffrn_orient_matrix_UB_21      0.0459772000
_diffrn_orient_matrix_UB_22      -0.0386973000
_diffrn_orient_matrix_UB_23      0.0099756000
_diffrn_orient_matrix_UB_31      0.0150945000
_diffrn_orient_matrix_UB_32      0.0052660000
_diffrn_orient_matrix_UB_33      -0.0700145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4699
_reflns_number_total             5407
_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         1.766
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.373
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.2879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Rigid bond restraints
 C4, C00U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C0G \\sim C0H \\sim C0J \\sim C0K \\sim C0L \\sim C0M \\sim C00O \\sim C00Q
\\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C1 \\sim C2 \\sim
C3 \\sim C00Z \\sim C010 \\sim C4 \\sim C0AA \\sim C6: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Uanis(Br4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C00S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C010) \\sim Ueq, Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Br02(0.4) Br07(0.105) C00Q(0.5) H00Q(0.5) C00R(0.5) H00R(0.5)
 C00S(0.5) H00S(0.5) C00T(0.5) H00T(0.5) C00V(0.5) H00V(0.5) C1(0.5) H1(0.5)
 C2(0.5) H2(0.5) C3(0.5) H3(0.5) C00Z(0.5) H00Z(0.5) C010(0.5) H010(0.5)
 Br1(0.125) Fe4(0.125) Br3(0.125) Br4(0.1) C0AA(0.5) H0AA(0.5) C6(0.5) H6(0.5)
 Br0A(0.02)
5.a Riding coordinates:
 O4(H4), O5(H5), C00T(H00T), C010(H010)
5.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00U(H00C,H00D)
5.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C1(H1), C2(H2), C3(H3),
 C00Z(H00Z), C0AA(H0AA), C6(H6)
;
_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
Fe01 Fe 0.21993(3) 0.28007(3) 0.000000 0.0417(4) Uani 1 4 d S T P . .
Br02 Br 0.14034(6) 0.18816(5) 0.000000 0.0676(4) Uani 0.8 2 d S T P . .
Al05 Al 0.38124(4) 0.11876(4) 0.41021(5) 0.0181(3) Uani 1 2 d S T P . .
Al06 Al 0.44703(4) 0.05297(4) 0.30222(6) 0.0198(3) Uani 1 2 d S T P . .
Br07 Br 0.54766(7) 0.04766(7) 0.500000 0.0357(4) Uani 0.42 4 d S T P A 2
O4 O 0.500000 0.000000 0.34601(18) 0.0181(7) Uani 1 4 d S T P . .
H4 H 0.500000 0.000000 0.393693 0.022 Uiso 1 4 d R U P . .
O09 O 0.45721(9) 0.11840(9) 0.36520(10) 0.0215(4) Uani 1 1 d . . . . .
O5 O 0.40719(12) 0.09281(12) 0.500000 0.0166(7) Uani 1 4 d S T P . .
H5 H 0.435392 0.064710 0.500000 0.020 Uiso 1 4 d R U P . .
O0B O 0.38824(11) 0.20112(10) 0.43948(11) 0.0307(5) Uani 1 1 d . . . . .
O0C O 0.50844(11) 0.08040(11) 0.23798(11) 0.0320(5) Uani 1 1 d . . . . .
O0D O 0.34526(9) 0.15474(9) 0.32409(14) 0.0271(6) Uani 1 2 d S T P . .
O0E O 0.39693(10) 0.10307(10) 0.24024(14) 0.0284(7) Uani 1 2 d S T P . .
N0F N 0.66767(13) 0.16767(13) 0.0801(2) 0.0372(10) Uani 1 2 d S T P . .
C0G C 0.3955(2) 0.22571(18) 0.500000 0.0254(8) Uani 1 2 d S TU P C .
C0H C 0.55883(14) 0.05883(14) 0.2203(2) 0.0267(8) Uani 1 2 d S TU P B .
N0I N 0.26705(14) 0.23295(14) 0.0890(2) 0.0441(12) Uani 1 2 d S T P . .
C0J C 0.59698(15) 0.09698(15) 0.1717(2) 0.0307(9) Uani 1 2 d S TU P . .
C0K C 0.35830(14) 0.14170(14) 0.2603(2) 0.0282(8) Uani 1 2 d S TU P . .
C0L C 0.4169(2) 0.2896(2) 0.500000 0.0340(9) Uani 1 2 d S TU P . .
C0M C 0.32585(15) 0.17415(15) 0.2001(2) 0.0331(9) Uani 1 2 d S TU P . .
N0N N 0.4609(2) 0.4074(2) 0.500000 0.069(2) Uani 1 2 d S T P . .
C00O C 0.5071(3) 0.1569(3) 0.3724(3) 0.0649(13) Uani 1 1 d . U . . .
H00A H 0.544388 0.134067 0.360422 0.078 Uiso 1 1 calc R U . . .
H00B H 0.510252 0.169980 0.423619 0.078 Uiso 1 1 calc R U . . .
C00Q C 0.3123(4) 0.1435(4) 0.1368(3) 0.0415(14) Uani 0.5 1 d . U P . .
H00Q H 0.324026 0.102383 0.130659 0.050 Uiso 0.5 1 calc R U P . .
C00R C 0.5714(4) 0.1427(4) 0.1313(4) 0.0385(14) Uani 0.5 1 d . U P B 1
H00R H 0.529076 0.150159 0.134438 0.046 Uiso 0.5 1 calc R U P B 1
C00S C 0.6065(4) 0.1774(4) 0.0868(4) 0.0402(14) Uani 0.5 1 d . U P B 1
H00S H 0.588168 0.209111 0.059721 0.048 Uiso 0.5 1 calc R U P B 1
C00T C 0.4044(4) 0.3255(3) 0.5634(4) 0.0375(13) Uani 0.5 1 d . U P C 1
H00T H 0.380751 0.309874 0.602191 0.045 Uiso 0.5 1 d R U P C 1
C00U C 0.5038(4) 0.2133(3) 0.3241(4) 0.0914(17) Uani 1 1 d . U . . .
H00C H 0.465699 0.235735 0.333178 0.110 Uiso 1 1 calc R U . . .
H00D H 0.505094 0.201556 0.272354 0.110 Uiso 1 1 calc R U . . .
C00V C 0.4292(4) 0.3849(3) 0.5661(4) 0.0426(14) Uani 0.5 1 d . U P C 1
H00V H 0.425851 0.409234 0.608369 0.051 Uiso 0.5 1 calc R U P C 1
C1 C 0.2680(4) 0.1938(4) 0.2090(4) 0.0439(14) Uani 0.5 1 d . U P . .
H1 H 0.246794 0.186982 0.253095 0.053 Uiso 0.5 1 calc R U P . .
C2 C 0.2814(4) 0.1735(4) 0.0830(3) 0.0398(14) Uani 0.5 1 d . U P . .
H2 H 0.269981 0.152050 0.040492 0.048 Uiso 0.5 1 calc R U P . .
C3 C 0.2760(4) 0.2590(3) 0.1521(3) 0.0434(14) Uani 0.5 1 d . U P . .
H3 H 0.260791 0.298871 0.158952 0.052 Uiso 0.5 1 calc R U P . .
C00Z C 0.4763(5) 0.3723(4) 0.5385(5) 0.0531(16) Uani 0.5 1 d . U P C 2
H00Z H 0.508498 0.383531 0.569865 0.064 Uiso 0.5 1 calc R U P C 2
C010 C 0.4536(4) 0.3125(3) 0.5467(5) 0.0495(16) Uani 0.5 1 d . U P C 2
H010 H 0.463671 0.290243 0.589107 0.059 Uiso 0.5 1 d R U P C 2
Br1 Br 0.500000 0.500000 0.34207(15) 0.0517(5) Uani 0.5 4 d S T P C 2
Fe4 Fe 0.500000 0.500000 0.48018(11) 0.0325(6) Uani 0.5 4 d S T P C .
Br3 Br 0.500000 0.500000 0.3745(8) 0.260(7) Uani 0.5 4 d S T P . .
Br4 Br 0.1671(8) 0.2210(7) 0.000000 0.206(6) Uani 0.2 2 d S TU P . .
C4 C 0.5616(6) 0.2548(6) 0.3442(8) 0.166(4) Uani 1 1 d . U . . .
C0AA C 0.5891(5) 0.1586(4) 0.1661(5) 0.0497(15) Uani 0.5 1 d . U P B 2
H0AA H 0.559138 0.178000 0.194794 0.060 Uiso 0.5 1 calc R U P B 2
C6 C 0.6249(4) 0.1931(4) 0.1187(5) 0.0445(15) Uani 0.5 1 d . U P B 2
H6 H 0.617965 0.235480 0.114596 0.053 Uiso 0.5 1 calc R U P B 2
Br0A Br 0.5201(6) 0.0201(6) 0.500000 0.087(5) Uani 0.08 4 d S T P D 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
Fe01 Br02 2.6829(14) . ?
Fe01 Br02 2.6829(14) 15_665 ?
Fe01 N0F 2.202(4) 4_565 ?
Fe01 N0F 2.202(4) 11_565 ?
Fe01 N0I 2.205(4) . ?
Fe01 N0I 2.205(4) 10 ?
Fe01 Br4 1.749(14) 15_665 ?
Fe01 Br4 1.749(14) . ?
Br02 Br4 0.935(14) . ?
Al05 Al06 2.8616(15) . ?
Al05 O09 1.871(2) 15_665 ?
Al05 O09 1.871(2) . ?
Al05 O5 1.8446(19) . ?
Al05 O0B 1.902(2) 15_665 ?
Al05 O0B 1.902(2) . ?
Al05 O0D 1.946(3) . ?
Al06 O4 1.8400(19) . ?
Al06 O09 1.867(2) 15_665 ?
Al06 O09 1.867(2) . ?
Al06 O0C 1.900(2) . ?
Al06 O0C 1.900(2) 15_665 ?
Al06 O0E 1.937(3) . ?
O4 H4 0.8801 . ?
O09 C00O 1.398(5) . ?
O5 H5 0.8784 . ?
O0B C0G 1.252(3) . ?
O0C C0H 1.253(3) . ?
O0D C0K 1.246(5) . ?
O0E C0K 1.261(5) . ?
N0F C00S 1.372(9) . ?
N0F C00S 1.372(9) 16_655 ?
N0F C6 1.309(9) . ?
N0F C6 1.309(9) 16_655 ?
C0G C0L 1.488(6) 10_556 ?
C0G C0L 1.488(6) . ?
C0H C0J 1.491(6) . ?
N0I C2 1.354(8) . ?
N0I C2 1.354(8) 15_665 ?
N0I C3 1.314(8) . ?
N0I C3 1.314(8) 15_665 ?
C0J C00R 1.375(7) . ?
C0J C00R 1.375(7) 16_655 ?
C0J C0AA 1.373(9) 16_655 ?
C0J C0AA 1.373(9) . ?
C0K C0M 1.502(6) . ?
C0L C0L 0.000(13) 10_556 ?
C0L C00T 1.440(7) 10_556 ?
C0L C00T 1.440(7) . ?
C0L C010 1.286(9) . ?
C0L C010 1.286(9) 10_556 ?
C0M C00Q 1.384(8) . ?
C0M C00Q 1.384(8) 15_665 ?
C0M C1 1.358(8) . ?
C0M C1 1.358(8) 15_665 ?
N0N C00V 1.492(8) . ?
N0N C00V 1.492(8) 10_556 ?
N0N C00Z 1.104(9) 10_556 ?
N0N C00Z 1.104(9) . ?
N0N Fe4 2.248(4) 9_666 ?
N0N Fe4 2.248(4) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00U 1.532(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C2 1.375(9) . ?
C00Q C2 1.957(11) 15_665 ?
C00R H00R 0.9500 . ?
C00R C00S 1.365(10) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9501 . ?
C00T C00V 1.421(9) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00U C4 1.613(13) . ?
C00V H00V 0.9500 . ?
C1 H1 0.9500 . ?
C1 C3 1.379(9) 15_665 ?
C2 H2 0.9500 . ?
C2 C3 1.915(10) 15_665 ?
C3 H3 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.421(11) . ?
C010 H010 0.9500 . ?
Br1 Fe4 2.549(3) . ?
Br1 Br3 0.598(15) . ?
Fe4 Fe4 0.732(4) 9_666 ?
Fe4 Br3 2.683(15) 9_666 ?
Fe4 Br3 1.951(15) . ?
C0AA H0AA 0.9500 . ?
C0AA C6 1.404(10) . ?
C6 H6 0.9500 . ?
Br0A Br0A 1.25(4) 9_656 ?

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
Br02 Fe01 Br02 171.79(6) 15_665 . ?
N0F Fe01 Br02 93.04(2) 4_565 . ?
N0F Fe01 Br02 93.04(2) 11_565 . ?
N0F Fe01 Br02 93.04(2) 4_565 15_665 ?
N0F Fe01 Br02 93.04(2) 11_565 15_665 ?
N0F Fe01 N0F 84.4(2) 4_565 11_565 ?
N0F Fe01 N0I 89.63(15) 11_565 10 ?
N0F Fe01 N0I 174.04(15) 11_565 . ?
N0F Fe01 N0I 174.04(15) 4_565 10 ?
N0F Fe01 N0I 89.63(15) 4_565 . ?
N0I Fe01 Br02 87.26(2) . 15_665 ?
N0I Fe01 Br02 87.26(2) 10 15_665 ?
N0I Fe01 Br02 87.26(2) . . ?
N0I Fe01 Br02 87.26(2) 10 . ?
N0I Fe01 N0I 96.3(2) . 10 ?
Br4 Fe01 Br02 0.9(6) 15_665 15_665 ?
Br4 Fe01 Br02 172.7(6) 15_665 . ?
Br4 Fe01 Br02 0.9(6) . . ?
Br4 Fe01 Br02 172.7(6) . 15_665 ?
Br4 Fe01 N0F 92.4(4) 15_665 4_565 ?
Br4 Fe01 N0F 92.4(4) . 4_565 ?
Br4 Fe01 N0F 92.4(4) 15_665 11_565 ?
Br4 Fe01 N0F 92.4(4) . 11_565 ?
Br4 Fe01 N0I 87.9(4) . 10 ?
Br4 Fe01 N0I 87.9(4) . . ?
Br4 Fe01 N0I 87.9(4) 15_665 . ?
Br4 Fe01 N0I 87.9(4) 15_665 10 ?
Br4 Fe01 Br4 173.6(11) . 15_665 ?
Br4 Br02 Fe01 1.7(10) . . ?
O09 Al05 Al06 40.00(6) 15_665 . ?
O09 Al05 Al06 40.00(6) . . ?
O09 Al05 O09 78.19(12) . 15_665 ?
O09 Al05 O0B 169.05(10) 15_665 . ?
O09 Al05 O0B 93.29(9) 15_665 15_665 ?
O09 Al05 O0B 93.29(9) . . ?
O09 Al05 O0B 169.05(10) . 15_665 ?
O09 Al05 O0D 90.26(10) . . ?
O09 Al05 O0D 90.27(10) 15_665 . ?
O5 Al05 Al06 108.11(11) . . ?
O5 Al05 O09 96.86(11) . . ?
O5 Al05 O09 96.86(11) . 15_665 ?
O5 Al05 O0B 90.93(10) . . ?
O5 Al05 O0B 90.93(10) . 15_665 ?
O5 Al05 O0D 170.80(15) . . ?
O0B Al05 Al06 129.89(7) . . ?
O0B Al05 Al06 129.89(7) 15_665 . ?
O0B Al05 O0B 94.27(15) 15_665 . ?
O0B Al05 O0D 82.84(9) 15_665 . ?
O0B Al05 O0D 82.84(9) . . ?
O0D Al05 Al06 81.09(9) . . ?
O4 Al06 Al05 109.79(10) . . ?
O4 Al06 O09 98.12(10) . . ?
O4 Al06 O09 98.12(10) . 15_665 ?
O4 Al06 O0C 91.35(10) . . ?
O4 Al06 O0C 91.35(10) . 15_665 ?
O4 Al06 O0E 169.87(14) . . ?
O09 Al06 Al05 40.10(6) 15_665 . ?
O09 Al06 Al05 40.10(6) . . ?
O09 Al06 O09 78.37(12) 15_665 . ?
O09 Al06 O0C 168.10(11) 15_665 . ?
O09 Al06 O0C 168.10(11) . 15_665 ?
O09 Al06 O0C 93.23(10) . . ?
O09 Al06 O0C 93.23(10) 15_665 15_665 ?
O09 Al06 O0E 89.71(10) . . ?
O09 Al06 O0E 89.71(10) 15_665 . ?
O0C Al06 Al05 129.42(8) 15_665 . ?
O0C Al06 Al05 129.42(8) . . ?
O0C Al06 O0C 93.73(16) 15_665 . ?
O0C Al06 O0E 81.75(10) 15_665 . ?
O0C Al06 O0E 81.76(10) . . ?
O0E Al06 Al05 80.35(9) . . ?
Al06 O4 Al06 127.9(2) 2_655 . ?
Al06 O4 H4 116.1 2_655 . ?
Al06 O4 H4 116.1 . . ?
Al06 O09 Al05 99.90(9) . . ?
C00O O09 Al05 131.4(3) . . ?
C00O O09 Al06 128.7(3) . . ?
Al05 O5 Al05 127.9(2) . 10_556 ?
Al05 O5 H5 116.0 10_556 . ?
Al05 O5 H5 116.0 . . ?
C0G O0B Al05 132.7(2) . . ?
C0H O0C Al06 132.4(2) . . ?
C0K O0D Al05 125.7(3) . . ?
C0K O0E Al06 126.7(3) . . ?
C00S N0F Fe01 119.5(3) . 3_655 ?
C00S N0F Fe01 119.5(3) 16_655 3_655 ?
C00S N0F C00S 107.5(7) 16_655 . ?
C6 N0F Fe01 121.2(4) . 3_655 ?
C6 N0F Fe01 121.2(4) 16_655 3_655 ?
C6 N0F C6 108.8(8) 16_655 . ?
O0B C0G O0B 126.3(4) 10_556 . ?
O0B C0G C0L 116.84(19) . . ?
O0B C0G C0L 116.85(19) 10_556 . ?
O0B C0G C0L 116.85(19) 10_556 10_556 ?
O0B C0G C0L 116.84(19) . 10_556 ?
C0L C0G C0L 0.00(11) . 10_556 ?
O0C C0H O0C 127.3(4) . 16_655 ?
O0C C0H C0J 116.34(19) 16_655 . ?
O0C C0H C0J 116.34(19) . . ?
C2 N0I Fe01 120.4(3) . . ?
C2 N0I Fe01 120.4(3) 15_665 . ?
C2 N0I C2 62.5(8) . 15_665 ?
C3 N0I Fe01 121.7(4) 15_665 . ?
C3 N0I Fe01 121.7(4) . . ?
C3 N0I C2 91.7(5) . 15_665 ?
C3 N0I C2 117.5(5) . . ?
C3 N0I C2 117.5(5) 15_665 15_665 ?
C3 N0I C2 91.7(5) 15_665 . ?
C3 N0I C3 49.1(8) . 15_665 ?
C00R C0J C0H 120.6(4) 16_655 . ?
C00R C0J C0H 120.6(4) . . ?
C00R C0J C00R 108.0(7) . 16_655 ?
C00R C0J C0AA 117.3(5) . 16_655 ?
C00R C0J C0AA 35.2(5) 16_655 16_655 ?
C0AA C0J C0H 122.2(4) . . ?
C0AA C0J C0H 122.2(4) 16_655 . ?
C0AA C0J C0AA 104.1(9) 16_655 . ?
O0D C0K O0E 126.1(4) . . ?
O0D C0K C0M 118.6(4) . . ?
O0E C0K C0M 115.3(4) . . ?
C0L C0L C0G 0(10) 10_556 . ?
C0L C0L C00T 0(10) 10_556 10_556 ?
C0L C0L C00T 0(10) 10_556 . ?
C0L C0L C010 0(10) 10_556 . ?
C0L C0L C010 0(10) 10_556 10_556 ?
C00T C0L C0G 117.4(3) 10_556 . ?
C00T C0L C0G 117.4(3) . . ?
C00T C0L C00T 108.7(6) 10_556 . ?
C010 C0L C0G 124.9(4) . . ?
C010 C0L C0G 124.9(4) 10_556 . ?
C010 C0L C010 84.2(9) . 10_556 ?
C00Q C0M C0K 119.6(4) . . ?
C00Q C0M C0K 119.6(4) 15_665 . ?
C00Q C0M C00Q 59.9(7) . 15_665 ?
C1 C0M C0K 120.7(4) . . ?
C1 C0M C0K 120.7(4) 15_665 . ?
C1 C0M C00Q 119.5(5) 15_665 . ?
C1 C0M C00Q 93.1(5) 15_665 15_665 ?
C1 C0M C00Q 119.5(5) . 15_665 ?
C1 C0M C00Q 93.1(5) . . ?
C1 C0M C1 52.1(8) 15_665 . ?
C00V N0N C00V 109.8(7) 10_556 . ?
C00V N0N Fe4 128.0(3) 10_556 9_666 ?
C00V N0N Fe4 110.5(3) . 9_666 ?
C00V N0N Fe4 128.0(3) . . ?
C00V N0N Fe4 110.5(3) 10_556 . ?
C00Z N0N C00V 51.9(6) 10_556 10_556 ?
C00Z N0N C00V 115.9(6) . 10_556 ?
C00Z N0N C00Z 80.1(11) 10_556 . ?
C00Z N0N Fe4 114.5(5) 10_556 . ?
C00Z N0N Fe4 128.6(5) . . ?
Fe4 N0N Fe4 18.74(11) . 9_666 ?
O09 C00O H00A 108.8 . . ?
O09 C00O H00B 108.8 . . ?
O09 C00O C00U 113.6(5) . . ?
H00A C00O H00B 107.7 . . ?
C00U C00O H00A 108.8 . . ?
C00U C00O H00B 108.8 . . ?
C0M C00Q H00Q 120.6 . . ?
C0M C00Q C2 88.9(5) . 15_665 ?
C2 C00Q C0M 118.8(6) . . ?
C2 C00Q H00Q 120.6 . . ?
C2 C00Q H00Q 134.7 15_665 . ?
C2 C00Q C2 45.9(6) . 15_665 ?
C0J C00R H00R 119.8 . . ?
C0J C00R C00S 120.3(7) . . ?
C00S C00R H00R 119.8 . . ?
N0F C00S C00R 121.6(6) . . ?
N0F C00S H00S 119.2 . . ?
C00R C00S H00S 119.2 . . ?
C0L C00T C0L 0.0(3) 10_556 . ?
C0L C00T H00T 121.2 . . ?
C0L C00T H00T 121.2 10_556 . ?
C00V C00T C0L 117.5(6) . . ?
C00V C00T C0L 117.5(6) . 10_556 ?
C00V C00T H00T 121.4 . . ?
C00O C00U H00C 110.4 . . ?
C00O C00U H00D 110.4 . . ?
C00O C00U C4 106.8(8) . . ?
H00C C00U H00D 108.6 . . ?
C4 C00U H00C 110.4 . . ?
C4 C00U H00D 110.4 . . ?
N0N C00V H00V 121.3 . . ?
C00T C00V N0N 117.4(6) . . ?
C00T C00V H00V 121.3 . . ?
C0M C1 H1 121.0 . . ?
C0M C1 C3 117.9(6) . 15_665 ?
C3 C1 H1 121.0 15_665 . ?
N0I C2 C00Q 121.6(6) . . ?
N0I C2 H2 119.2 . . ?
N0I C2 C3 43.3(3) . 15_665 ?
C00Q C2 H2 119.2 . . ?
C00Q C2 C3 91.7(5) . 15_665 ?
C3 C2 H2 135.7 15_665 . ?
N0I C3 C1 124.0(6) . 15_665 ?
N0I C3 H3 118.0 . . ?
C1 C3 H3 118.0 15_665 . ?
N0N C00Z H00Z 116.1 . . ?
N0N C00Z C010 127.8(8) . . ?
C010 C00Z H00Z 116.1 . . ?
C0L C010 C0L 0.0(5) 10_556 . ?
C0L C010 C00Z 121.0(7) . . ?
C0L C010 C00Z 121.0(7) 10_556 . ?
C0L C010 H010 119.8 10_556 . ?
C0L C010 H010 119.8 . . ?
C00Z C010 H010 119.1 . . ?
Br3 Br1 Fe4 0.000(5) . . ?
N0N Fe4 N0N 88.482(17) 9_666 3_655 ?
N0N Fe4 N0N 88.480(17) 3_655 . ?
N0N Fe4 N0N 88.482(17) 9_666 11_566 ?
N0N Fe4 N0N 88.484(17) 11_566 . ?
N0N Fe4 N0N 161.27(11) 9_666 . ?
N0N Fe4 N0N 161.27(11) 3_655 11_566 ?
N0N Fe4 Br1 99.37(5) 11_566 . ?
N0N Fe4 Br1 99.37(5) 9_666 . ?
N0N Fe4 Br1 99.37(5) 3_655 . ?
N0N Fe4 Br1 99.37(5) . . ?
N0N Fe4 Br3 80.63(5) 3_655 9_666 ?
N0N Fe4 Br3 80.63(5) . 9_666 ?
N0N Fe4 Br3 80.63(5) 11_566 9_666 ?
N0N Fe4 Br3 80.63(5) 9_666 9_666 ?
Br1 Fe4 Br3 180.0 . 9_666 ?
Fe4 Fe4 N0N 80.63(5) 9_666 11_566 ?
Fe4 Fe4 N0N 80.63(5) 9_666 . ?
Fe4 Fe4 N0N 80.63(5) 9_666 3_655 ?
Fe4 Fe4 N0N 80.63(5) 9_666 9_666 ?
Fe4 Fe4 Br1 180.0 9_666 . ?
Fe4 Fe4 Br3 180.0 9_666 . ?
Fe4 Fe4 Br3 0.000(4) 9_666 9_666 ?
Br3 Fe4 N0N 99.37(5) . 11_566 ?
Br3 Fe4 N0N 99.37(5) . . ?
Br3 Fe4 N0N 99.37(5) . 9_666 ?
Br3 Fe4 N0N 99.37(5) . 3_655 ?
Br3 Fe4 Br1 0.000(1) . . ?
Br3 Fe4 Br3 180.0 . 9_666 ?
Br1 Br3 Fe4 180.0 . . ?
Fe4 Br3 Fe4 0.0 . 9_666 ?
Br02 Br4 Fe01 177.4(16) . . ?
C0J C0AA H0AA 119.6 . . ?
C0J C0AA C6 120.9(7) . . ?
C6 C0AA H0AA 119.6 . . ?
N0F C6 C0AA 120.7(7) . . ?
N0F C6 H6 119.6 . . ?
C0AA C6 H6 119.6 . . ?

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
Fe01 N0F C00S C00R 174.5(7) 3_655 . . . ?
Fe01 N0F C6 C0AA 175.7(7) 3_655 . . . ?
Fe01 N0I C2 C00Q 178.2(6) . . . . ?
Fe01 N0I C2 C3 -128.8(5) . . . 15_665 ?
Fe01 N0I C3 C1 -178.7(7) . . . 15_665 ?
Al05 Al06 O4 Al06 180.000(0) . . . 2_655 ?
Al05 Al06 O09 C00O -177.2(4) . . . . ?
Al05 Al06 O0C C0H 134.0(3) . . . . ?
Al05 O09 C00O C00U -85.6(5) . . . . ?
Al05 O0B C0G O0B -15.2(7) . . . 10_556 ?
Al05 O0B C0G C0L 162.5(3) . . . . ?
Al05 O0B C0G C0L 162.5(3) . . . 10_556 ?
Al05 O0D C0K O0E 0.000(1) . . . . ?
Al05 O0D C0K C0M 180.000(1) . . . . ?
Al06 Al05 O09 C00O 177.1(4) . . . . ?
Al06 Al05 O5 Al05 180.000(0) . . . 10_556 ?
Al06 O09 C00O C00U 90.7(6) . . . . ?
Al06 O0C C0H O0C 5.9(7) . . . 16_655 ?
Al06 O0C C0H C0J -175.2(3) . . . . ?
Al06 O0E C0K O0D 0.000(1) . . . . ?
Al06 O0E C0K C0M 180.000(0) . . . . ?
O4 Al06 O09 Al05 -111.19(10) . . . . ?
O4 Al06 O09 C00O 71.6(4) . . . . ?
O4 Al06 O0C C0H 16.8(4) . . . . ?
O09 Al05 O09 Al06 14.49(13) 15_665 . . . ?
O09 Al05 O09 C00O -168.4(4) 15_665 . . . ?
O09 Al05 O5 Al05 140.57(6) . . . 10_556 ?
O09 Al05 O5 Al05 -140.57(6) 15_665 . . 10_556 ?
O09 Al06 O4 Al06 -140.34(6) . . . 2_655 ?
O09 Al06 O4 Al06 140.34(6) 15_665 . . 2_655 ?
O09 Al06 O09 Al05 -14.51(13) 15_665 . . . ?
O09 Al06 O09 C00O 168.3(4) 15_665 . . . ?
O09 Al06 O0C C0H 115.0(4) . . . . ?
O09 Al06 O0C C0H 159.7(5) 15_665 . . . ?
O09 C00O C00U C4 175.4(7) . . . . ?
O5 Al05 O09 Al06 110.10(10) . . . . ?
O5 Al05 O09 C00O -72.8(4) . . . . ?
O0B Al05 O09 Al06 -158.57(10) . . . . ?
O0B Al05 O09 Al06 -25.0(6) 15_665 . . . ?
O0B Al05 O09 C00O 18.6(4) . . . . ?
O0B Al05 O09 C00O 152.2(6) 15_665 . . . ?
O0B Al05 O5 Al05 47.14(8) . . . 10_556 ?
O0B Al05 O5 Al05 -47.14(8) 15_665 . . 10_556 ?
O0B C0G C0L C0L 0.00(10) . . . 10_556 ?
O0B C0G C0L C0L 0.00(10) 10_556 . . 10_556 ?
O0B C0G C0L C00T 24.8(7) . . . 10_556 ?
O0B C0G C0L C00T -24.8(7) 10_556 . . . ?
O0B C0G C0L C00T 157.4(5) . . . . ?
O0B C0G C0L C00T -157.4(5) 10_556 . . 10_556 ?
O0B C0G C0L C010 34.2(8) 10_556 . . . ?
O0B C0G C0L C010 143.7(7) 10_556 . . 10_556 ?
O0B C0G C0L C010 -143.7(7) . . . . ?
O0B C0G C0L C010 -34.2(8) . . . 10_556 ?
O0C Al06 O4 Al06 -46.88(8) . . . 2_655 ?
O0C Al06 O4 Al06 46.88(8) 15_665 . . 2_655 ?
O0C Al06 O09 Al05 31.3(6) 15_665 . . . ?
O0C Al06 O09 Al05 156.99(10) . . . . ?
O0C Al06 O09 C00O -20.3(4) . . . . ?
O0C Al06 O09 C00O -146.0(6) 15_665 . . . ?
O0C Al06 O0C C0H -74.6(4) 15_665 . . . ?
O0C C0H C0J C00R -159.5(6) . . . 16_655 ?
O0C C0H C0J C00R 159.5(6) 16_655 . . . ?
O0C C0H C0J C00R 19.6(7) 16_655 . . 16_655 ?
O0C C0H C0J C00R -19.6(7) . . . . ?
O0C C0H C0J C0AA 21.8(8) . . . . ?
O0C C0H C0J C0AA -21.8(8) 16_655 . . 16_655 ?
O0C C0H C0J C0AA 159.1(7) . . . 16_655 ?
O0C C0H C0J C0AA -159.1(7) 16_655 . . . ?
O0D Al05 O09 Al06 -75.73(10) . . . . ?
O0D Al05 O09 C00O 101.4(4) . . . . ?
O0D C0K C0M C00Q 145.0(5) . . . 15_665 ?
O0D C0K C0M C00Q -145.0(5) . . . . ?
O0D C0K C0M C1 30.7(5) . . . 15_665 ?
O0D C0K C0M C1 -30.7(5) . . . . ?
O0E Al06 O4 Al06 0.000(2) . . . 2_655 ?
O0E Al06 O09 Al05 75.26(10) . . . . ?
O0E Al06 O09 C00O -102.0(4) . . . . ?
O0E Al06 O0C C0H -155.7(4) . . . . ?
O0E C0K C0M C00Q 35.0(5) . . . . ?
O0E C0K C0M C00Q -35.0(5) . . . 15_665 ?
O0E C0K C0M C1 149.3(5) . . . . ?
O0E C0K C0M C1 -149.3(5) . . . 15_665 ?
C0G C0L C00T C0L 0(100) . . . 10_556 ?
C0G C0L C00T C00V 174.7(6) . . . . ?
C0G C0L C010 C0L 0(100) . . . 10_556 ?
C0G C0L C010 C00Z 173.8(7) . . . . ?
C0H C0J C00R C00S -179.9(7) . . . . ?
C0H C0J C0AA C6 -178.6(8) . . . . ?
C0J C00R C00S N0F 0.7(14) . . . . ?
C0J C0AA C6 N0F -1.9(16) . . . . ?
C0K C0M C00Q C2 178.7(6) . . . . ?
C0K C0M C00Q C2 -145.0(3) . . . 15_665 ?
C0K C0M C1 C3 179.2(6) . . . 15_665 ?
C0L C0G C0L C00T 0(74) 10_556 . . 10_556 ?
C0L C0G C0L C00T 0(74) 10_556 . . . ?
C0L C0G C0L C010 0(100) 10_556 . . . ?
C0L C0G C0L C010 0(100) 10_556 . . 10_556 ?
C0L C0L C00T C00V 0.0(2) 10_556 . . . ?
C0L C0L C010 C00Z 0.0(2) 10_556 . . . ?
C0L C00T C00V N0N 6.1(11) 10_556 . . . ?
C0L C00T C00V N0N 6.1(11) . . . . ?
C0M C00Q C2 N0I 3.5(12) . . . . ?
C0M C00Q C2 C3 -29.7(8) . . . 15_665 ?
N0N C00Z C010 C0L 10.9(17) . . . 10_556 ?
N0N C00Z C010 C0L 10.9(17) . . . . ?
C00Q C0M C00Q C2 -35.9(4) 15_665 . . 15_665 ?
C00Q C0M C00Q C2 -72.2(8) 15_665 . . . ?
C00Q C0M C1 C3 -53.4(8) . . . 15_665 ?
C00Q C0M C1 C3 3.5(11) 15_665 . . 15_665 ?
C00R C0J C00R C00S -35.5(13) 16_655 . . . ?
C00S N0F C00S C00R 33.9(13) 16_655 . . . ?
C00T C0L C00T C0L 0(100) 10_556 . . 10_556 ?
C00T C0L C00T C00V -48.9(11) 10_556 . . . ?
C00V N0N C00V C00T 36.4(11) 10_556 . . . ?
C1 C0M C00Q C2 39.3(7) 15_665 . . 15_665 ?
C1 C0M C00Q C2 86.7(5) . . . 15_665 ?
C1 C0M C00Q C2 3.0(11) 15_665 . . . ?
C1 C0M C00Q C2 50.4(8) . . . . ?
C1 C0M C1 C3 72.3(8) 15_665 . . 15_665 ?
C2 N0I C2 C00Q 67.3(9) 15_665 . . . ?
C2 N0I C2 C3 120.3(4) 15_665 . . 15_665 ?
C2 N0I C3 C1 -50.9(9) 15_665 . . 15_665 ?
C2 N0I C3 C1 8.8(11) . . . 15_665 ?
C2 C00Q C2 N0I -52.1(7) 15_665 . . . ?
C2 C00Q C2 C3 -85.3(4) 15_665 . . 15_665 ?
C3 N0I C2 C00Q -9.2(11) . . . . ?
C3 N0I C2 C00Q -53.0(9) 15_665 . . . ?
C3 N0I C2 C3 43.8(7) . . . 15_665 ?
C3 N0I C3 C1 74.9(9) 15_665 . . 15_665 ?
C00Z N0N C00Z C010 -61.6(14) 10_556 . . . ?
C010 C0L C010 C0L 0.0(15) 10_556 . . 10_556 ?
C010 C0L C010 C00Z 44.8(12) 10_556 . . . ?
Fe4 N0N C00V C00T -177.2(6) 9_666 . . . ?
Fe4 N0N C00V C00T 175.3(5) . . . . ?
Fe4 N0N C00Z C010 -175.2(8) . . . . ?
Fe4 N0N C00Z C010 170.3(9) 9_666 . . . ?
C0AA C0J C0AA C6 37.7(15) 16_655 . . . ?
C6 N0F C6 C0AA -36.4(15) 16_655 . . . ?

_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 -0.800 -0.831 -0.764 3823.8 591.0 ?

_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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.742
# start Validation Reply Form
_vrf_PLAT220_AlOC-154            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
_vrf_PLAT242_AlOC-154            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Fe01 Check      
RESPONSE: As one of the center atoms of the secondary building unit (FeBr2 linker)
, the structure tends to be rigid compared to the surrounding ligands.
;
_vrf_PLAT315_AlOC-154            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C4 Check   
RESPONSE: Due to the disordered end-group carbon of n-butanol is removed, 
but we are confident that the structure is valid
;
# 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-155-1
_audit_block_doi                 10.5517/ccdc.csd.cc2bc8cc
_database_code_depnum_ccdc_archive 'CCDC 2155782'
loop_
_audit_author_name
_audit_author_address
'dan luo'
;Fujian Institude of Material Structure
China
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-22
_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         '0.5(C208 H224 Al16 Cl36 Fe6 N24 O72), Cl'
_chemical_formula_sum            'C104 H112 Al8 Cl19 Fe3 N12 O36'
_chemical_formula_weight         3162.99
_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 0.0137 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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'y-1/2, x-1/2, z'

_cell_length_a                   22.0492(3)
_cell_length_b                   22.0492(3)
_cell_length_c                   18.4944(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8991.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14049
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      59.5840
_cell_measurement_theta_min      2.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44267
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3226
# end Validation Reply Form
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.043
_diffrn_reflns_theta_max         52.043
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  90.00   0.50    0.70    --   72.28  77.00 150.00   80
  2  ω     99.00 144.00   0.50    0.70    --   72.28  77.00 150.00   90
  3  ω     89.00 132.00   0.50    0.70    --   72.28 106.00-103.00   86
  4  ω     66.00  93.00   0.50    0.70    --   72.28  57.00-180.00   54
  5  ω    -86.00 -61.00   0.50    0.70    --  -74.78 -37.00-111.00   50
  6  ω   -148.00 -84.00   0.50    0.70    --  -74.78-125.00  30.00  128
  7  ω   -144.00-119.00   0.50    0.70    --  -74.78-106.00 157.00   50
  8  ω    -15.00  18.00   0.50    0.13    --   -1.25  57.00-150.00   66
  9  ω   -146.00-110.00   0.50    0.70    --  -74.78 -37.00-111.00   72
 10  ω    -36.00  -7.00   0.50    0.13    --   -1.25 -91.00  53.00   58
 11  ω     45.00  71.00   0.50    0.13    --   -1.25  57.00-150.00   52
;
_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      0.0198765000
_diffrn_orient_matrix_UB_12      -0.0523866000
_diffrn_orient_matrix_UB_13      0.0278787000
_diffrn_orient_matrix_UB_21      -0.0518355000
_diffrn_orient_matrix_UB_22      -0.0270276000
_diffrn_orient_matrix_UB_23      -0.0198012000
_diffrn_orient_matrix_UB_31      0.0247240000
_diffrn_orient_matrix_UB_32      -0.0145207000
_diffrn_orient_matrix_UB_33      -0.0638174000
_diffrn_oxdiff_digest_frames     
;
0196c46efdfd14a326de6c598c46a337ed007860283
;
_diffrn_oxdiff_digest_hkl        
;
0190137264cf6ce50a50dedb1f21c202b47c55
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3486
_reflns_number_total             4092
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (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         0.868
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.133
_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)+(0.1987P)²+11.7334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C3
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C0N \\sim C3: within 6A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 6A
C2 \\sim C6: within 6A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 6A
Uanis(Cl0P) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq, Uanis(Cl) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl0G(0.5) Cl0P(0.4) Cl(0.25) C00S(0.5) C00T(0.5) C00U(0.5)
 C00V(0.5) C00W(0.5) C00X(0.5) C00Y(0.5) H00Y(0.5) C00Z(0.5) H00Z(0.5)
 C010(0.5) H010(0.5) C011(0.5) Cl1(0.25) C014(0.5) H014(0.5) C015(0.5)
 H015(0.5) Cl2(0.125) Cl3(0.1)
5.a Riding coordinates:
 O08(H08), O09(H09), C00W(H00W), C011(H011), C014(H014)
5.b Ternary CH refined with riding coordinates:
 C00Y(H00Y), C010(H010), C015(H015)
5.c Secondary CH2 refined with riding coordinates:
 C00Q(H00a,H00b), C1(H1a,H1b), C3(H3a,H3b)
5.d Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z)
5.e Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c)
;
_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
Fe01 Fe 0.78029(4) 0.28029(4) 1.000000 0.0437(5) Uani 1 4 d S T P A 1
Fe02 Fe 1.000000 0.000000 0.500000 0.0414(5) Uani 1 8 d S T P . .
Al03 Al 0.55307(5) 0.05307(5) 0.69634(8) 0.0249(4) Uani 1 2 d S T P C .
Al04 Al 0.61878(5) 0.11878(5) 0.58974(8) 0.0236(4) Uani 1 2 d S T P . .
Cl05 Cl 1.000000 0.000000 0.36840(16) 0.0552(6) Uani 1 4 d S T P . .
Cl06 Cl 0.70145(11) 0.35790(11) 1.000000 0.0747(7) Uani 1 2 d S T P . .
O08 O 0.59308(15) 0.09308(15) 0.500000 0.0209(10) Uani 1 4 d S T P . .
H08 H 0.564855 0.064860 0.500000 0.025 Uiso 1 4 d RS T P . .
O09 O 0.500000 0.000000 0.6531(2) 0.0224(10) Uani 1 4 d S T P . .
H09 H 0.500000 0.000000 0.605485 0.027 Uiso 1 4 d RS T P . .
O O 0.54318(11) 0.11880(11) 0.63408(13) 0.0247(6) Uani 1 1 d . . . . .
O0B O 0.70118(12) 0.11244(13) 0.56054(14) 0.0320(7) Uani 1 1 d . . . . .
O0C O 0.65516(12) 0.15516(12) 0.67610(19) 0.0315(9) Uani 1 2 d S T P . .
O0E O 0.60292(12) 0.10292(12) 0.75928(18) 0.0351(10) Uani 1 2 d S T P . .
N N 0.73194(16) 0.23194(16) 0.9132(3) 0.0452(14) Uani 1 2 d S T P . .
Cl0G Cl 0.81746(14) 0.15962(19) 0.3809(2) 0.0888(12) Uani 0.5 1 d . . . . .
N0H N 0.33197(16) 0.16803(16) 0.9184(3) 0.0448(14) Uani 1 2 d S T P . .
N0I N 0.9080(2) 0.0399(2) 0.500000 0.0426(13) Uani 1 2 d S T P . .
C0K C 0.7257(3) 0.1060(3) 0.500000 0.0303(12) Uani 1 2 d S T P D .
C0L C 0.7902(3) 0.0866(3) 0.500000 0.0344(13) Uani 1 2 d S T P . .
C0M C 0.4036(2) 0.0964(2) 0.8283(3) 0.0393(14) Uani 1 2 d S T P . .
C0N C 0.6413(2) 0.1413(2) 0.7401(3) 0.0407(14) Uani 1 2 d S TU P . .
C0O C 0.67342(19) 0.17342(19) 0.7989(3) 0.0392(15) Uani 1 2 d S T P . .
Cl0P Cl 0.50903(19) 0.1319(3) 0.9067(2) 0.0879(15) Uani 0.4 1 d . U . . .
C00Q C 0.4944(3) 0.1589(4) 0.6282(4) 0.080(2) Uani 1 1 d . . . . .
H00A H 0.456215 0.136741 0.637756 0.096 Uiso 1 1 calc R . . B .
H00B H 0.492576 0.174757 0.578128 0.096 Uiso 1 1 calc R . . B .
Cl Cl 0.6990(4) 0.0612(3) 0.8690(4) 0.089(2) Uani 0.25 1 d . U . A 2
C00S C 0.7344(5) 0.1802(5) 0.7989(5) 0.053(3) Uani 0.5 1 d . . . A 1
C00T C 0.3981(5) 0.1561(5) 0.8205(5) 0.052(3) Uani 0.5 1 d . . . C 1
C00U C 0.8312(4) 0.1032(5) 0.4457(5) 0.046(2) Uani 0.5 1 d . . . D 1
C00V C 0.4326(4) 0.1332(5) 0.8820(5) 0.047(2) Uani 0.5 1 d . . . C 2
C00W C 0.3942(4) 0.1668(5) 0.9264(5) 0.052(3) Uani 0.5 1 d . . . C 2
H00W H 0.403705 0.195775 0.941238 0.062 Uiso 1 1 d R . . C 2
C00X C 0.6955(5) 0.1438(5) 0.8603(6) 0.058(3) Uani 0.5 1 d . . . A 2
C00Y C 0.8898(4) 0.0785(5) 0.4460(6) 0.050(2) Uani 0.5 1 d . . . D 1
H00Y H 0.922241 0.102777 0.421651 0.060 Uiso 0.5 1 calc R . . D 1
C00Z C 0.3614(5) 0.1890(5) 0.8651(5) 0.054(3) Uani 0.5 1 d . . . C 1
H00Z H 0.357614 0.231122 0.855455 0.065 Uiso 0.5 1 calc R . . C 1
C010 C 0.7643(5) 0.2062(5) 0.8580(5) 0.056(3) Uani 0.5 1 d . . . A 1
H010 H 0.807324 0.219268 0.851262 0.067 Uiso 0.5 1 calc R . . A 1
C011 C 0.7257(6) 0.1747(5) 0.9132(5) 0.060(3) Uani 0.5 1 d . . . A 2
H011 H 0.724169 0.145148 0.943511 0.073 Uiso 1 1 d R . . A 2
Cl1 Cl 0.7868(4) 0.1524(5) 0.7326(5) 0.113(3) Uani 0.25 1 d . U . A 1
C014 C 0.8096(5) 0.0457(6) 0.4507(6) 0.059(3) Uani 0.5 1 d . . . D 2
H014 H 0.783130 0.032269 0.413415 0.071 Uiso 0.5 1 d R . . D 2
C015 C 0.8687(4) 0.0242(6) 0.4544(7) 0.066(4) Uani 0.5 1 d . . . D 2
H015 H 0.875636 -0.016219 0.431342 0.079 Uiso 0.5 1 calc R . . D 2
C2 C 0.44151(19) 0.05849(19) 0.7787(3) 0.0320(13) Uani 1 2 d S TU P C .
O1 O 0.49129(14) 0.07981(13) 0.76065(14) 0.0377(7) Uani 1 1 d . . . . .
C1 C 0.4996(6) 0.2135(5) 0.6821(8) 0.159(5) Uani 1 1 d D . . E 1
H1A H 0.497432 0.197206 0.731961 0.190 Uiso 1 1 calc R . . E 1
H1B H 0.540265 0.231939 0.676158 0.190 Uiso 1 1 calc R . . E 1
C3 C 0.4536(5) 0.2622(6) 0.6750(8) 0.149(4) Uani 1 1 d D U . . .
H3A H 0.412818 0.244483 0.682545 0.178 Uiso 1 1 calc R . . E .
H3B H 0.455038 0.278470 0.625130 0.178 Uiso 1 1 calc R . . E .
Cl2 Cl 0.45998(11) 0.04002(11) 0.500000 0.0250(7) Uani 0.5 4 d S T P . .
Cl3 Cl 0.4340(11) 0.2054(7) 0.7530(11) 0.100(6) Uani 0.1 1 d . U . C 1
C6 C 0.4624(7) 0.3143(6) 0.7280(9) 0.190(5) Uani 1 1 d . U . . .
H6A H 0.474291 0.350861 0.701471 0.285 Uiso 1 1 calc GR . . . .
H6B H 0.494140 0.303632 0.762766 0.285 Uiso 1 1 calc GR . . . .
H6C H 0.424286 0.321841 0.753782 0.285 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 Cl06 2.439(3) . ?
Fe01 Cl06 2.439(3) 7_547 ?
Fe01 N 2.202(5) 10_557 ?
Fe01 N 2.202(5) . ?
Fe01 N0H 2.208(5) 12_657 ?
Fe01 N0H 2.208(5) 3_655 ?
Fe02 Cl05 2.434(3) 9_756 ?
Fe02 Cl05 2.434(3) . ?
Fe02 N0I 2.212(5) 9_756 ?
Fe02 N0I 2.212(5) 11_666 ?
Fe02 N0I 2.212(5) 3_645 ?
Fe02 N0I 2.212(5) . ?
Al03 Al04 2.843(2) . ?
Al03 O09 1.838(2) . ?
Al03 O 1.864(3) 16_655 ?
Al03 O 1.864(3) . ?
Al03 O0E 1.942(4) . ?
Al03 O1 1.902(3) . ?
Al03 O1 1.902(3) 16_655 ?
Al04 O08 1.843(3) . ?
Al04 O 1.858(3) 16_655 ?
Al04 O 1.858(3) . ?
Al04 O0B 1.900(3) . ?
Al04 O0B 1.900(3) 16_655 ?
Al04 O0C 1.959(4) . ?
O08 H08 0.8799 . ?
O09 H09 0.8800 . ?
O C00Q 1.397(7) . ?
O0B C0K 1.251(4) . ?
O0C C0N 1.260(7) . ?
O0E C0N 1.249(8) . ?
N C010 1.369(11) . ?
N C010 1.369(11) 16_655 ?
N C011 1.269(12) 16_655 ?
N C011 1.269(11) . ?
Cl0G C00U 1.753(10) . ?
Cl0G Cl1 2.212(10) 10_556 ?
N0H C00W 1.380(10) 15_665 ?
N0H C00W 1.380(10) . ?
N0H C00Z 1.267(10) 15_665 ?
N0H C00Z 1.267(10) . ?
N0I C00Y 1.372(11) . ?
N0I C00Y 1.372(11) 10_556 ?
N0I C015 1.257(11) 10_556 ?
N0I C015 1.257(11) . ?
C0K C0L 1.486(8) . ?
C0L C00U 1.399(11) 10_556 ?
C0L C00U 1.399(11) . ?
C0L C014 1.353(11) . ?
C0L C014 1.353(11) 10_556 ?
C0M C00T 1.329(12) 15_665 ?
C0M C00T 1.329(12) . ?
C0M C00V 1.432(10) . ?
C0M C00V 1.432(10) 15_665 ?
C0M C2 1.497(8) . ?
C0N C0O 1.478(8) . ?
C0O C00S 1.353(11) . ?
C0O C00S 1.353(11) 16_655 ?
C0O C00X 1.397(11) . ?
C0O C00X 1.397(11) 16_655 ?
Cl0P Cl 1.998(10) 16_655 ?
Cl0P C00V 1.746(10) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C1 1.567(14) . ?
Cl C00X 1.831(12) . ?
C00S C00S 1.69(2) 16_655 ?
C00S C010 1.399(14) . ?
C00S Cl1 1.792(13) . ?
C00T C00Z 1.364(13) . ?
C00T Cl3 1.836(17) . ?
C00U C00U 2.01(2) 10_556 ?
C00U C00Y 1.402(13) . ?
C00V C00W 1.393(13) . ?
C00W H00W 0.7268 . ?
C00X C00X 1.61(3) 16_655 ?
C00X C011 1.367(13) . ?
C00Y C00Y 2.00(2) 10_556 ?
C00Y H00Y 1.0000 . ?
C00Z H00Z 0.9500 . ?
C010 C010 1.81(3) 16_655 ?
C010 H010 1.0000 . ?
C011 C011 1.59(3) 16_655 ?
C011 H011 0.8603 . ?
C014 H014 0.9496 . ?
C014 C015 1.389(14) . ?
C015 C015 1.69(3) 10_556 ?
C015 H015 1.0000 . ?
C2 O1 1.240(4) . ?
C2 O1 1.240(4) 15_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.485(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.521(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl06 Fe01 Cl06 179.10(11) 7_547 . ?
N Fe01 Cl06 89.69(4) 10_557 . ?
N Fe01 Cl06 89.69(4) . . ?
N Fe01 Cl06 89.69(4) . 7_547 ?
N Fe01 Cl06 89.69(4) 10_557 7_547 ?
N Fe01 N 93.6(3) . 10_557 ?
N Fe01 N0H 90.10(19) 10_557 12_657 ?
N Fe01 N0H 176.33(19) 10_557 3_655 ?
N Fe01 N0H 176.33(19) . 12_657 ?
N Fe01 N0H 90.10(19) . 3_655 ?
N0H Fe01 Cl06 90.33(4) 3_655 . ?
N0H Fe01 Cl06 90.33(4) 12_657 . ?
N0H Fe01 Cl06 90.33(4) 3_655 7_547 ?
N0H Fe01 Cl06 90.33(4) 12_657 7_547 ?
N0H Fe01 N0H 86.2(3) 12_657 3_655 ?
Cl05 Fe02 Cl05 180.0 9_756 . ?
N0I Fe02 Cl05 90.0 11_666 9_756 ?
N0I Fe02 Cl05 90.0 . . ?
N0I Fe02 Cl05 90.0 . 9_756 ?
N0I Fe02 Cl05 90.0 3_645 . ?
N0I Fe02 Cl05 90.0 11_666 . ?
N0I Fe02 Cl05 90.0 3_645 9_756 ?
N0I Fe02 Cl05 90.0 9_756 . ?
N0I Fe02 Cl05 90.0 9_756 9_756 ?
N0I Fe02 N0I 90.0 3_645 9_756 ?
N0I Fe02 N0I 90.001(1) . 11_666 ?
N0I Fe02 N0I 180.0 . 9_756 ?
N0I Fe02 N0I 90.000(1) 11_666 9_756 ?
N0I Fe02 N0I 89.999(1) . 3_645 ?
N0I Fe02 N0I 180.0 11_666 3_645 ?
O09 Al03 Al04 110.30(14) . . ?
O09 Al03 O 98.72(14) . . ?
O09 Al03 O 98.71(14) . 16_655 ?
O09 Al03 O0E 168.98(19) . . ?
O09 Al03 O1 90.78(13) . . ?
O09 Al03 O1 90.78(13) . 16_655 ?
O Al03 Al04 40.10(8) . . ?
O Al03 Al04 40.10(8) 16_655 . ?
O Al03 O 78.47(16) 16_655 . ?
O Al03 O0E 89.80(13) 16_655 . ?
O Al03 O0E 89.80(13) . . ?
O Al03 O1 93.53(12) 16_655 16_655 ?
O Al03 O1 168.37(14) 16_655 . ?
O Al03 O1 168.37(14) . 16_655 ?
O Al03 O1 93.53(12) . . ?
O0E Al03 Al04 80.72(12) . . ?
O1 Al03 Al04 129.83(10) . . ?
O1 Al03 Al04 129.83(10) 16_655 . ?
O1 Al03 O0E 81.67(12) . . ?
O1 Al03 O0E 81.67(12) 16_655 . ?
O1 Al03 O1 93.0(2) . 16_655 ?
O08 Al04 Al03 108.12(15) . . ?
O08 Al04 O 96.98(14) . 16_655 ?
O08 Al04 O 96.98(14) . . ?
O08 Al04 O0B 90.88(13) . . ?
O08 Al04 O0B 90.88(13) . 16_655 ?
O08 Al04 O0C 170.39(19) . . ?
O Al04 Al03 40.26(8) 16_655 . ?
O Al04 Al03 40.26(8) . . ?
O Al04 O 78.78(16) . 16_655 ?
O Al04 O0B 169.49(13) 16_655 16_655 ?
O Al04 O0B 93.40(11) 16_655 . ?
O Al04 O0B 169.49(13) . . ?
O Al04 O0B 93.39(11) . 16_655 ?
O Al04 O0C 90.43(12) . . ?
O Al04 O0C 90.43(12) 16_655 . ?
O0B Al04 Al03 130.29(9) . . ?
O0B Al04 Al03 130.29(9) 16_655 . ?
O0B Al04 O0B 93.44(18) . 16_655 ?
O0B Al04 O0C 82.55(12) . . ?
O0B Al04 O0C 82.55(12) 16_655 . ?
O0C Al04 Al03 81.49(12) . . ?
Al04 O08 Al04 128.4(3) 10_556 . ?
Al04 O08 H08 115.8 10_556 . ?
Al04 O08 H08 115.8 . . ?
Al03 O09 Al03 128.4(3) . 2_655 ?
Al03 O09 H09 115.8 2_655 . ?
Al03 O09 H09 115.8 . . ?
Al04 O Al03 99.65(12) . . ?
C00Q O Al03 129.1(3) . . ?
C00Q O Al04 131.0(3) . . ?
C0K O0B Al04 132.5(3) . . ?
C0N O0C Al04 124.6(4) . . ?
C0N O0E Al03 126.6(4) . . ?
C010 N Fe01 119.5(5) 16_655 . ?
C010 N Fe01 119.5(5) . . ?
C010 N C010 82.8(11) 16_655 . ?
C011 N C010 69.2(7) 16_655 16_655 ?
C011 N C010 118.2(7) . 16_655 ?
C00U Cl0G Cl1 130.6(5) . 10_556 ?
C00W N0H C00W 87.0(10) . 15_665 ?
C00Z N0H Fe01 127.4(5) . 11_567 ?
C00Z N0H Fe01 127.4(5) 15_665 11_567 ?
C00Z N0H C00W 65.3(7) 15_665 15_665 ?
C00Z N0H C00W 115.8(7) . 15_665 ?
C00Z N0H C00Z 76.7(11) 15_665 . ?
C00Y N0I Fe02 121.0(4) . . ?
C00Y N0I Fe02 121.0(4) 10_556 . ?
C00Y N0I C00Y 93.4(10) 10_556 . ?
C015 N0I Fe02 121.5(5) . . ?
C015 N0I Fe02 121.5(5) 10_556 . ?
C015 N0I C00Y 58.8(8) 10_556 10_556 ?
C015 N0I C00Y 117.3(7) . 10_556 ?
C015 N0I C015 84.3(13) . 10_556 ?
O0B C0K O0B 127.0(5) 10_556 . ?
O0B C0K C0L 116.5(3) 10_556 . ?
O0B C0K C0L 116.5(3) . . ?
C00U C0L C0K 122.9(5) 10_556 . ?
C00U C0L C0K 122.9(5) . . ?
C00U C0L C00U 91.7(9) 10_556 . ?
C014 C0L C0K 119.6(5) 10_556 . ?
C014 C0L C0K 119.6(5) . . ?
C014 C0L C00U 59.2(7) 10_556 10_556 ?
C014 C0L C00U 117.1(7) . 10_556 ?
C014 C0L C014 84.9(11) . 10_556 ?
C00T C0M C00T 79.0(11) 15_665 . ?
C00T C0M C00V 117.8(7) . 15_665 ?
C00T C0M C00V 63.6(7) 15_665 15_665 ?
C00T C0M C2 122.5(5) . . ?
C00T C0M C2 122.5(5) 15_665 . ?
C00V C0M C00V 91.5(9) . 15_665 ?
C00V C0M C2 119.4(5) . . ?
C00V C0M C2 119.4(5) 15_665 . ?
O0C C0N C0O 117.3(6) . . ?
O0E C0N O0C 126.6(5) . . ?
O0E C0N C0O 116.1(5) . . ?
C00S C0O C0N 122.0(5) . . ?
C00S C0O C0N 122.0(5) 16_655 . ?
C00S C0O C00S 77.3(11) . 16_655 ?
C00S C0O C00X 72.9(7) 16_655 16_655 ?
C00S C0O C00X 115.2(7) . 16_655 ?
C00X C0O C0N 122.7(5) 16_655 . ?
C00X C0O C0N 122.7(5) . . ?
C00V Cl0P Cl 116.9(5) . 16_655 ?
O C00Q H00A 109.1 . . ?
O C00Q H00B 109.1 . . ?
O C00Q C1 112.3(7) . . ?
H00A C00Q H00B 107.9 . . ?
C1 C00Q H00A 109.1 . . ?
C1 C00Q H00B 109.1 . . ?
C00X Cl Cl0P 124.9(7) . 16_655 ?
C0O C00S C00S 51.4(5) . 16_655 ?
C0O C00S C010 120.9(9) . . ?
C0O C00S Cl1 127.0(7) . . ?
C00S C00S Cl1 134.3(5) 16_655 . ?
C010 C00S C00S 92.5(7) . 16_655 ?
C010 C00S Cl1 111.8(8) . . ?
C0M C00T C00Z 120.9(8) . . ?
C0M C00T Cl3 128.4(8) . . ?
C00Z C00T Cl3 110.6(9) . . ?
Cl0G C00U C00U 133.1(4) . 10_556 ?
C0L C00U Cl0G 124.4(6) . . ?
C0L C00U C00U 44.2(4) . 10_556 ?
C0L C00U C00Y 119.4(8) . . ?
C00Y C00U Cl0G 115.9(7) . . ?
C00Y C00U C00U 89.8(6) . 10_556 ?
C0M C00V Cl0P 127.2(7) . . ?
C00W C00V C0M 115.9(8) . . ?
C00W C00V Cl0P 116.1(7) . . ?
N0H C00W C00V 123.5(8) . . ?
N0H C00W H00W 108.0 . . ?
C00V C00W H00W 121.0 . . ?
C0O C00X Cl 123.5(7) . . ?
C0O C00X C00X 54.8(6) . 16_655 ?
C00X C00X Cl 137.2(5) 16_655 . ?
C011 C00X C0O 121.3(9) . . ?
C011 C00X Cl 114.3(8) . . ?
N0I C00Y C00U 120.8(8) . . ?
N0I C00Y C00Y 43.3(5) . 10_556 ?
N0I C00Y H00Y 116.8 . . ?
C00U C00Y C00Y 90.2(6) . 10_556 ?
C00U C00Y H00Y 116.8 . . ?
C00Y C00Y H00Y 116.8 10_556 . ?
N0H C00Z C00T 125.5(9) . . ?
N0H C00Z H00Z 117.3 . . ?
C00T C00Z H00Z 117.3 . . ?
N C010 C00S 120.5(9) . . ?
N C010 C010 48.6(5) . 16_655 ?
N C010 H010 117.9 . . ?
C00S C010 C010 87.5(7) . 16_655 ?
C00S C010 H010 117.9 . . ?
C010 C010 H010 117.9 16_655 . ?
N C011 C00X 123.3(9) . . ?
N C011 C011 51.3(6) . 16_655 ?
N C011 H011 139.3 . . ?
C00X C011 H011 94.0 . . ?
C011 C011 H011 120.6 16_655 . ?
C00S Cl1 Cl0G 145.2(8) . 10_556 ?
C0L C014 H014 120.2 . . ?
C0L C014 C015 119.3(9) . . ?
C015 C014 H014 120.4 . . ?
N0I C015 C014 125.9(9) . . ?
N0I C015 C015 47.9(6) . 10_556 ?
N0I C015 H015 115.2 . . ?
C014 C015 C015 92.8(7) . 10_556 ?
C014 C015 H015 115.2 . . ?
C015 C015 H015 115.2 10_556 . ?
O1 C2 C0M 116.6(3) 15_665 . ?
O1 C2 C0M 116.6(3) . . ?
O1 C2 O1 126.7(5) 15_665 . ?
C2 O1 Al03 133.2(3) . . ?
C00Q C1 H1A 108.1 . . ?
C00Q C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C1 C00Q 116.6(12) . . ?
C3 C1 H1A 108.1 . . ?
C3 C1 H1B 108.1 . . ?
C1 C3 H3A 108.8 . . ?
C1 C3 H3B 108.8 . . ?
C1 C3 C6 113.7(12) . . ?
H3A C3 H3B 107.7 . . ?
C6 C3 H3A 108.8 . . ?
C6 C3 H3B 108.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Fe01 N C010 C00S -174.0(8) . . . . ?
Fe01 N C010 C010 -119.9(7) . . . 16_655 ?
Fe01 N0H C00Z C00T 172.4(9) 11_567 . . . ?
Fe02 N0I C00Y C00U 179.3(8) . . . . ?
Fe02 N0I C00Y C00Y -129.6(8) . . . 10_556 ?
Fe02 N0I C015 C014 178.8(11) . . . . ?
Fe02 N0I C015 C015 123.6(10) . . . 10_556 ?
Al03 Al04 O08 Al04 180.000(0) . . . 10_556 ?
Al03 Al04 O C00Q 175.0(6) . . . . ?
Al03 O C00Q C1 86.4(8) . . . . ?
Al03 O0E C0N O0C 0.000(1) . . . . ?
Al03 O0E C0N C0O 180.000(0) . . . . ?
Al04 Al03 O09 Al03 180.0 . . . 2_655 ?
Al04 Al03 O C00Q -175.1(5) . . . . ?
Al04 O C00Q C1 -87.2(8) . . . . ?
Al04 O0B C0K O0B 13.5(9) . . . 10_556 ?
Al04 O0B C0K C0L -164.3(4) . . . . ?
Al04 O0C C0N O0E 0.000(1) . . . . ?
Al04 O0C C0N C0O 180.000(1) . . . . ?
O08 Al04 O Al03 109.89(13) . . . . ?
O08 Al04 O C00Q -75.1(5) . . . . ?
O09 Al03 O Al04 -111.27(13) . . . . ?
O09 Al03 O C00Q 73.6(5) . . . . ?
O Al03 O09 Al03 -140.21(8) . . . 2_655 ?
O Al03 O09 Al03 140.21(8) 16_655 . . 2_655 ?
O Al03 O Al04 -14.08(16) 16_655 . . . ?
O Al03 O C00Q 170.8(5) 16_655 . . . ?
O Al04 O08 Al04 140.26(8) . . . 10_556 ?
O Al04 O08 Al04 -140.26(8) 16_655 . . 10_556 ?
O Al04 O Al03 14.12(16) 16_655 . . . ?
O Al04 O C00Q -170.9(5) 16_655 . . . ?
O C00Q C1 C3 173.7(10) . . . . ?
O0B Al04 O08 Al04 -46.73(9) . . . 10_556 ?
O0B Al04 O08 Al04 46.73(9) 16_655 . . 10_556 ?
O0B Al04 O Al03 -28.3(8) . . . . ?
O0B Al04 O Al03 -158.81(13) 16_655 . . . ?
O0B Al04 O C00Q 146.7(8) . . . . ?
O0B Al04 O C00Q 16.2(5) 16_655 . . . ?
O0B C0K C0L C00U 32.3(9) 10_556 . . . ?
O0B C0K C0L C00U 149.6(7) 10_556 . . 10_556 ?
O0B C0K C0L C00U -32.3(9) . . . 10_556 ?
O0B C0K C0L C00U -149.6(7) . . . . ?
O0B C0K C0L C014 38.1(9) . . . 10_556 ?
O0B C0K C0L C014 -139.9(8) 10_556 . . 10_556 ?
O0B C0K C0L C014 139.9(8) . . . . ?
O0B C0K C0L C014 -38.1(9) 10_556 . . . ?
O0C Al04 O Al03 -76.24(12) . . . . ?
O0C Al04 O C00Q 98.7(5) . . . . ?
O0C C0N C0O C00S 47.4(7) . . . 16_655 ?
O0C C0N C0O C00S -47.4(7) . . . . ?
O0C C0N C0O C00X -136.7(7) . . . . ?
O0C C0N C0O C00X 136.7(7) . . . 16_655 ?
O0E Al03 O09 Al03 0.000(0) . . . 2_655 ?
O0E Al03 O Al04 75.75(12) . . . . ?
O0E Al03 O C00Q -99.4(5) . . . . ?
O0E C0N C0O C00S -132.6(7) . . . 16_655 ?
O0E C0N C0O C00S 132.6(7) . . . . ?
O0E C0N C0O C00X 43.3(7) . . . . ?
O0E C0N C0O C00X -43.3(7) . . . 16_655 ?
Cl0G C00U C00Y N0I 171.6(8) . . . . ?
Cl0G C00U C00Y C00Y 139.3(7) . . . 10_556 ?
C0K C0L C00U Cl0G 12.8(12) . . . . ?
C0K C0L C00U C00U 131.7(10) . . . 10_556 ?
C0K C0L C00U C00Y -174.1(8) . . . . ?
C0K C0L C014 C015 -175.0(10) . . . . ?
C0L C00U C00Y N0I -2.1(16) . . . . ?
C0L C00U C00Y C00Y -34.4(9) . . . 10_556 ?
C0L C014 C015 N0I -1(2) . . . . ?
C0L C014 C015 C015 36.6(11) . . . 10_556 ?
C0M C00T C00Z N0H 3.3(19) . . . . ?
C0M C00V C00W N0H -3.2(16) . . . . ?
C0M C2 O1 Al03 -175.9(4) . . . . ?
C0N C0O C00S C00S 119.9(7) . . . 16_655 ?
C0N C0O C00S C010 -174.6(9) . . . . ?
C0N C0O C00S Cl1 -1.1(14) . . . . ?
C0N C0O C00X Cl 10.6(13) . . . . ?
C0N C0O C00X C00X -117.0(7) . . . 16_655 ?
C0N C0O C00X C011 179.1(10) . . . . ?
C0O C00S C010 N -7.9(17) . . . . ?
C0O C00S C010 C010 -45.3(9) . . . 16_655 ?
C0O C00S Cl1 Cl0G 66.3(16) . . . 10_556 ?
C0O C00X C011 N 5(2) . . . . ?
C0O C00X C011 C011 47.2(11) . . . 16_655 ?
Cl0P Cl C00X C0O -88.3(11) 16_655 . . . ?
Cl0P Cl C00X C00X -15.9(8) 16_655 . . 16_655 ?
Cl0P Cl C00X C011 102.5(10) 16_655 . . . ?
Cl0P C00V C00W N0H -174.0(8) . . . . ?
C00Q C1 C3 C6 -178.7(11) . . . . ?
Cl Cl0P C00V C0M 103.1(9) 16_655 . . . ?
Cl Cl0P C00V C00W -87.3(9) 16_655 . . . ?
Cl C00X C011 N 174.7(10) . . . . ?
Cl C00X C011 C011 -143.3(8) . . . 16_655 ?
C00S C0O C00S C010 65.5(12) 16_655 . . . ?
C00S C0O C00S Cl1 -121.1(9) 16_655 . . . ?
C00S C00S C010 N 37.5(10) 16_655 . . . ?
C00S C00S C010 C010 0.001(3) 16_655 . . 16_655 ?
C00S C00S Cl1 Cl0G -2.8(13) 16_655 . . 10_556 ?
C00T C0M C00T C00Z 55.9(13) 15_665 . . . ?
C00T C0M C00T Cl3 -122.9(13) 15_665 . . . ?
C00T C0M C2 O1 139.3(7) 15_665 . . . ?
C00T C0M C2 O1 -139.3(7) . . . 15_665 ?
C00T C0M C2 O1 -41.4(9) 15_665 . . 15_665 ?
C00T C0M C2 O1 41.4(9) . . . . ?
C00U C0L C00U Cl0G -119.0(6) 10_556 . . . ?
C00U C0L C00U C00Y 54.2(13) 10_556 . . . ?
C00U C00U C00Y N0I 32.3(9) 10_556 . . . ?
C00U C00U C00Y C00Y 0.000(2) 10_556 . . 10_556 ?
C00V C0M C00V Cl0P 115.4(7) 15_665 . . . ?
C00V C0M C00V C00W -54.2(13) 15_665 . . . ?
C00V C0M C2 O1 -34.3(9) . . . . ?
C00V C0M C2 O1 144.9(7) . . . 15_665 ?
C00V C0M C2 O1 34.3(9) 15_665 . . 15_665 ?
C00V C0M C2 O1 -144.9(7) 15_665 . . . ?
C00W N0H C00W C00V 57.4(13) 15_665 . . . ?
C00X C0O C00X Cl 127.6(8) 16_655 . . . ?
C00X C0O C00X C011 -63.9(13) 16_655 . . . ?
C00X C00X C011 N -42.0(11) 16_655 . . . ?
C00X C00X C011 C011 0.002(2) 16_655 . . 16_655 ?
C00Y N0I C00Y C00U -51.1(14) 10_556 . . . ?
C00Z N0H C00Z C00T -60.3(14) 15_665 . . . ?
C010 N C010 C00S -54.1(13) 16_655 . . . ?
C010 C00S Cl1 Cl0G -119.8(11) . . . 10_556 ?
C011 N C011 C00X 59.0(14) 16_655 . . . ?
Cl1 Cl0G C00U C0L -98.9(9) 10_556 . . . ?
Cl1 Cl0G C00U C00U -155.5(3) 10_556 . . 10_556 ?
Cl1 Cl0G C00U C00Y 87.7(10) 10_556 . . . ?
Cl1 C00S C010 N 177.8(9) . . . . ?
Cl1 C00S C010 C010 140.3(8) . . . 16_655 ?
C014 C0L C014 C015 -53.8(16) 10_556 . . . ?
C015 N0I C015 C014 55.2(19) 10_556 . . . ?
C2 C0M C00T C00Z 177.6(9) . . . . ?
C2 C0M C00T Cl3 -1.2(17) . . . . ?
C2 C0M C00V Cl0P -9.9(12) . . . . ?
C2 C0M C00V C00W -179.5(8) . . . . ?
O1 Al03 O09 Al03 -46.52(10) . . . 2_655 ?
O1 Al03 O09 Al03 46.53(10) 16_655 . . 2_655 ?
O1 Al03 O Al04 33.1(7) 16_655 . . . ?
O1 Al03 O Al04 157.40(13) . . . . ?
O1 Al03 O C00Q -17.7(5) . . . . ?
O1 Al03 O C00Q -142.0(8) 16_655 . . . ?
O1 C2 O1 Al03 4.9(10) 15_665 . . . ?
Cl3 C00T C00Z N0H -177.7(13) . . . . ?

_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 0.000 780.6 187.2 ?
2 0.000 0.500 0.000 26.4 4.2 ?
3 0.183 0.683 0.500 170.7 11.9 ?
4 0.121 0.379 0.000 8.5 1.1 ?
5 0.317 0.183 0.500 170.7 12.0 ?
6 0.500 0.500 0.000 780.6 187.2 ?
7 0.379 0.879 0.000 8.5 0.8 ?
8 0.500 0.000 0.000 26.4 4.2 ?
9 0.683 0.817 0.500 170.7 12.2 ?
10 0.621 0.121 0.000 8.5 1.0 ?
11 0.817 0.317 0.500 170.7 12.4 ?
12 0.879 0.621 0.000 8.5 0.8 ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.675
# start Validation Reply Form
_vrf_PLAT220_AlOC-155-1          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio     
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure.
;
