# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_AlOC-126-1
_database_code_depnum_ccdc_archive 'CCDC 2234654'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H40 Al2 B4 F4 N16 O4, C2 H3 N'
_chemical_formula_sum            'C50 H43 Al2 B4 F4 N17 O4'
_chemical_formula_weight         1119.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C N O B F'
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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1335(3)
_cell_length_b                   12.5287(3)
_cell_length_c                   21.5352(4)
_cell_angle_alpha                97.791(2)
_cell_angle_beta                 99.012(2)
_cell_angle_gamma                118.010(3)
_cell_volume                     2771.26(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.0000
_cell_measurement_theta_min      1.9540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89150
_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            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26284
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.931
_diffrn_reflns_theta_min         3.579
_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 0.988
_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     27.00  96.16   0.38    0.35    --   63.86-125.00  60.00  182
  2  ω     67.00  97.78   0.38    0.35    --   63.86 -99.00  60.00   81
  3  ω     43.00  71.50   0.38    0.35    --   63.86 -57.00  90.00   75
  4  ω     -4.00  26.02   0.38    0.35    --   63.86 -57.00  90.00   79
  5  ω     30.00  70.28   0.38    0.13    --   -0.78  77.00   0.00  106
  6  ω    -29.00  26.10   0.38    0.13    --   -0.78  77.00   0.00  145
  7  ω    -92.00 -12.20   0.38    0.35    --  -65.42  77.00-180.00  210
  8  ω    -58.00   8.88   0.38    0.35    --  -65.42  38.00-150.00  176
  9  ω    -98.00 -19.72   0.38    0.35    --  -65.42 125.00-180.00  206
 10  ω   -105.00 -58.64   0.38    0.35    --  -65.42 125.00-150.00  122
 11  ω    -67.00 -20.64   0.38    0.35    --  -65.42 125.00-120.00  122
 12  ω    -85.00 -25.72   0.38    0.35    --  -65.42 125.00 -60.00  156
 13  ω    -72.00   6.28   0.38    0.13    --   -0.78 -57.00-120.00  206
 14  ω   -123.00 -93.36   0.38    0.35    --  -65.42 -99.00-180.00   78
 15  ω   -137.00 -80.00   0.38    0.35    --  -65.42-125.00-180.00  150
 16  ω     -4.00  23.36   0.38    0.13    --   -0.78 -99.00-120.00   72
 17  ω   -138.00 -46.80   0.38    0.35    --  -65.42 -57.00  30.00  240
 18  ω   -138.00 -88.98   0.38    0.35    --  -65.42 -99.00 -30.00  129
 19  ω   -137.00 -47.70   0.38    0.35    --  -65.42 -57.00  60.00  235
 20  ω   -135.00 -84.84   0.38    0.35    --  -65.42-125.00 120.00  132
;
_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      -0.1077648000
_diffrn_orient_matrix_UB_12      -0.0351288000
_diffrn_orient_matrix_UB_13      0.0205701000
_diffrn_orient_matrix_UB_21      0.0556865000
_diffrn_orient_matrix_UB_22      0.1115949000
_diffrn_orient_matrix_UB_23      0.0414482000
_diffrn_orient_matrix_UB_31      -0.0444214000
_diffrn_orient_matrix_UB_32      0.0431921000
_diffrn_orient_matrix_UB_33      -0.0454459000
_diffrn_oxdiff_digest_frames     
;
012b972e708c1a0079f218e3170932312502902d6f1
;
_diffrn_oxdiff_digest_hkl        
;
016bc5d6e4d4e9c6d13a4653f8ba4b072b4891
;
_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                8251
_reflns_number_total             9974
_reflns_odcompleteness_completeness 88.03
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         9974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.062
_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)+(0.0704P)²+0.5628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: F022(0.5) F026(0.5) F029(0.5) F02B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01O(H01O), C01P(H01P),
 C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V), C01Y(H01Y), C023(H023),
 C027(H027), C028(H028)
3.b Idealised Me refined as rotating group:
 C02A(H02A,H02B,H02C)
3.c Idealised tetrahedral OH refined as rotating group:
 O005(H005), O006(H006)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.53641(5) -0.05544(4) 0.68408(2) 0.03616(13) Uani 1 1 d . . . . .
Al02 Al 0.64145(5) 0.16078(4) 0.78254(2) 0.03654(13) Uani 1 1 d . . . . .
O003 O 0.57579(11) -0.01076(10) 0.77418(5) 0.0358(3) Uani 1 1 d . . . . .
O004 O 0.60782(11) 0.11737(10) 0.69313(5) 0.0362(3) Uani 1 1 d . . . . .
O005 O 0.69795(11) -0.03346(10) 0.67637(6) 0.0395(3) Uani 1 1 d . . . . .
H005 H 0.763714 0.034448 0.683594 0.059 Uiso 1 1 calc GR . . . .
O006 O 0.80747(11) 0.17943(10) 0.80270(6) 0.0392(3) Uani 1 1 d . . . . .
H006 H 0.822182 0.121649 0.799064 0.059 Uiso 1 1 calc GR . . . .
N007 N 0.35593(14) -0.11100(14) 0.69836(7) 0.0430(3) Uani 1 1 d . . . . .
N008 N 0.45820(14) -0.06283(14) 0.59494(7) 0.0427(3) Uani 1 1 d . . . . .
N009 N 0.49628(14) -0.23027(13) 0.67066(7) 0.0431(3) Uani 1 1 d . . . . .
N00A N 0.74682(15) 0.34341(13) 0.80157(7) 0.0440(3) Uani 1 1 d . . . . .
N00B N 0.82454(15) -0.10307(14) 0.74378(7) 0.0434(3) Uani 1 1 d . . . . .
N1 N 0.51254(15) 0.03634(14) 0.86912(7) 0.0446(4) Uani 1 1 d . . . . .
N00D N 0.60113(15) 0.15380(14) 0.86817(7) 0.0441(4) Uani 1 1 d . . . . .
N00E N 0.45163(14) 0.04163(14) 0.59122(7) 0.0431(3) Uani 1 1 d . . . . .
N00F N 0.97476(14) 0.29092(14) 0.74661(7) 0.0454(4) Uani 1 1 d . . . . .
N00G N 0.47853(15) 0.17541(14) 0.75643(7) 0.0451(4) Uani 1 1 d . . . . .
N00H N 0.87673(15) 0.39060(13) 0.81354(8) 0.0473(4) Uani 1 1 d . . . . .
N00I N 0.91180(15) 0.18921(14) 0.69564(7) 0.0472(4) Uani 1 1 d . . . . .
N00J N 0.86347(15) -0.00333(14) 0.79317(7) 0.0471(4) Uani 1 1 d . . . . .
N00K N 0.59910(15) -0.24718(13) 0.67162(8) 0.0460(4) Uani 1 1 d . . . . .
N00L N 0.34934(14) -0.11006(14) 0.76122(7) 0.0443(3) Uani 1 1 d . . . . .
N00M N 0.44699(15) 0.17466(14) 0.69272(7) 0.0451(4) Uani 1 1 d . . . . .
F00N F 0.6699(2) -0.3353(2) 0.85551(12) 0.1274(8) Uani 1 1 d . . . . .
C00O C 0.47638(18) -0.18851(17) 0.83392(8) 0.0437(4) Uani 1 1 d . . . . .
C00P C 0.62008(19) 0.28240(17) 0.62865(8) 0.0455(4) Uani 1 1 d . . . . .
C00Q C 1.03714(18) 0.33085(17) 0.87321(9) 0.0475(4) Uani 1 1 d . . . . .
F00R F 1.32013(19) 0.3044(2) 0.92429(10) 0.1294(7) Uani 1 1 d . . . . .
C00S C 0.38349(19) -0.14770(19) 0.53946(9) 0.0525(5) Uani 1 1 d . . . . .
H00S H 0.370406 -0.228012 0.529320 0.063 Uiso 1 1 calc R . . . .
C00T C 0.7969(2) -0.14907(18) 0.61973(9) 0.0484(4) Uani 1 1 d . . . . .
C00U C 0.6148(2) 0.2289(2) 0.92248(9) 0.0571(5) Uani 1 1 d . . . . .
H00U H 0.669799 0.314767 0.934217 0.068 Uiso 1 1 calc R . . . .
C00V C 0.9781(2) 0.2192(2) 0.65089(10) 0.0575(5) Uani 1 1 d . . . . .
H00V H 0.956434 0.166369 0.610762 0.069 Uiso 1 1 calc R . . . .
C00W C 0.9450(2) -0.0092(2) 0.83989(10) 0.0573(5) Uani 1 1 d . . . . .
H00W H 0.987539 0.048606 0.879604 0.069 Uiso 1 1 calc R . . . .
C00X C 0.7527(2) 0.34576(19) 0.64679(10) 0.0563(5) Uani 1 1 d . . . . .
H00X H 0.794977 0.314358 0.671629 0.068 Uiso 1 1 calc R . . . .
C00Y C 0.7278(2) 0.44070(18) 0.80702(10) 0.0555(5) Uani 1 1 d . . . . .
H00Y H 0.647546 0.435140 0.801199 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.23663(19) -0.1511(2) 0.66403(10) 0.0596(5) Uani 1 1 d . . . . .
H00Z H 0.212928 -0.160817 0.619533 0.072 Uiso 1 1 calc R . . . .
C010 C 0.3291(2) -0.0992(2) 0.49975(10) 0.0598(5) Uani 1 1 d . . . . .
H010 H 0.273534 -0.138717 0.458597 0.072 Uiso 1 1 calc R . . . .
C011 C 0.3723(2) -0.27122(18) 0.85509(10) 0.0552(5) Uani 1 1 d . . . . .
H011 H 0.302511 -0.258657 0.854578 0.066 Uiso 1 1 calc R . . . .
C012 C 1.1381(2) 0.3078(2) 0.87171(11) 0.0583(5) Uani 1 1 d . . . . .
H012 H 1.148057 0.278323 0.832170 0.070 Uiso 1 1 calc R . . . .
C013 C 0.3965(2) -0.34099(18) 0.66878(11) 0.0594(5) Uani 1 1 d . . . . .
H013 H 0.313382 -0.356442 0.667880 0.071 Uiso 1 1 calc R . . . .
C014 C 0.4734(2) 0.0402(2) 0.92348(10) 0.0613(6) Uani 1 1 d . . . . .
H014 H 0.413480 -0.028303 0.935496 0.074 Uiso 1 1 calc R . . . .
C015 C 0.5775(2) -0.2114(2) 0.83526(10) 0.0566(5) Uani 1 1 d . . . . .
H015 H 0.649546 -0.158568 0.822224 0.068 Uiso 1 1 calc R . . . .
C016 C 0.3699(2) -0.3706(2) 0.87666(11) 0.0659(6) Uani 1 1 d . . . . .
H016 H 0.300013 -0.422749 0.891339 0.079 Uiso 1 1 calc R . . . .
C017 C 0.8810(2) -0.1683(2) 0.76114(11) 0.0590(5) Uani 1 1 d . . . . .
H017 H 0.868885 -0.240774 0.735495 0.071 Uiso 1 1 calc R . . . .
C018 C 0.3956(2) 0.1945(2) 0.78351(11) 0.0609(5) Uani 1 1 d . . . . .
H018 H 0.395283 0.199443 0.826949 0.073 Uiso 1 1 calc R . . . .
C019 C 0.2281(2) -0.1487(2) 0.76461(11) 0.0641(6) Uani 1 1 d . . . . .
H019 H 0.199045 -0.155793 0.802135 0.077 Uiso 1 1 calc R . . . .
C01A C 0.9588(2) -0.1114(2) 0.82222(11) 0.0634(6) Uani 1 1 d . . . . .
H01A H 1.009486 -0.135902 0.846438 0.076 Uiso 1 1 calc R . . . .
C01B C 0.5618(2) -0.36656(18) 0.67037(12) 0.0647(6) Uani 1 1 d . . . . .
H01B H 0.614874 -0.401215 0.670790 0.078 Uiso 1 1 calc R . . . .
C01C C 0.9351(2) 0.51476(19) 0.82622(12) 0.0649(6) Uani 1 1 d . . . . .
H01C H 1.023693 0.568671 0.836068 0.078 Uiso 1 1 calc R . . . .
C01D C 0.3742(2) 0.0203(2) 0.53384(9) 0.0556(5) Uani 1 1 d . . . . .
H01D H 0.354197 0.077308 0.519373 0.067 Uiso 1 1 calc R . . . .
C01E C 0.5627(2) 0.3336(2) 0.59037(10) 0.0580(5) Uani 1 1 d . . . . .
H01E H 0.473237 0.294478 0.577627 0.070 Uiso 1 1 calc R . . . .
C01F C 1.0824(2) 0.3379(2) 0.67133(11) 0.0682(6) Uani 1 1 d . . . . .
H01F H 1.142616 0.380023 0.648821 0.082 Uiso 1 1 calc R . . . .
C01G C 1.0776(2) 0.3802(2) 0.73220(11) 0.0647(6) Uani 1 1 d . . . . .
H01G H 1.136199 0.458179 0.759351 0.078 Uiso 1 1 calc R . . . .
C01H C 0.9300(2) -0.0789(2) 0.62730(13) 0.0685(6) Uani 1 1 d . . . . .
H01H H 0.982334 -0.023518 0.666783 0.082 Uiso 1 1 calc R . . . .
C01I C 0.7239(3) -0.2300(2) 0.55957(10) 0.0641(6) Uani 1 1 d . . . . .
H01I H 0.634742 -0.278186 0.551804 0.077 Uiso 1 1 calc R . . . .
C01J C 0.8436(2) 0.5499(2) 0.82242(12) 0.0682(6) Uani 1 1 d . . . . .
H01J H 0.857084 0.630509 0.828878 0.082 Uiso 1 1 calc R . . . .
C01K C 0.3462(2) 0.1930(2) 0.68161(11) 0.0653(6) Uani 1 1 d . . . . .
H01K H 0.306560 0.196551 0.641913 0.078 Uiso 1 1 calc R . . . .
B01L B 0.4817(2) -0.07052(19) 0.80930(10) 0.0398(4) Uani 1 1 d . . . . .
B01M B 0.9259(2) 0.29552(18) 0.80937(10) 0.0419(4) Uani 1 1 d . . . . .
C01N C 1.2227(2) 0.3279(3) 0.92766(14) 0.0758(7) Uani 1 1 d . . . . .
C01O C 0.5356(3) 0.1612(2) 0.95881(10) 0.0698(6) Uani 1 1 d . . . . .
H01O H 0.526526 0.191049 0.998516 0.084 Uiso 1 1 calc R . . . .
C01P C 0.4696(3) -0.3930(2) 0.87659(13) 0.0739(7) Uani 1 1 d . . . . .
H01P H 0.468331 -0.460841 0.890192 0.089 Uiso 1 1 calc R . . . .
C01Q C 0.6353(3) 0.4401(2) 0.57112(11) 0.0664(6) Uani 1 1 d . . . . .
C01R C 0.1537(2) -0.1761(3) 0.70362(12) 0.0747(7) Uani 1 1 d . . . . .
H01R H 0.065481 -0.205490 0.691568 0.090 Uiso 1 1 calc R . . . .
C01S C 0.4341(2) -0.4291(2) 0.66837(14) 0.0736(7) Uani 1 1 d . . . . .
H01S H 0.383130 -0.513035 0.667029 0.088 Uiso 1 1 calc R . . . .
C01T C 0.7663(3) 0.5036(2) 0.59087(13) 0.0772(7) Uani 1 1 d . . . . .
H01T H 0.814997 0.577303 0.579076 0.093 Uiso 1 1 calc R . . . .
B01U B 0.5372(2) 0.15727(19) 0.65164(9) 0.0409(4) Uani 1 1 d . . . . .
C01V C 0.3110(3) 0.2058(3) 0.73834(12) 0.0774(7) Uani 1 1 d . . . . .
H01V H 0.244108 0.219173 0.744857 0.093 Uiso 1 1 calc R . . . .
C01W C 0.5710(3) -0.3128(2) 0.85598(13) 0.0727(7) Uani 1 1 d . . . . .
C01X C 0.8244(3) 0.4550(2) 0.62894(14) 0.0764(7) Uani 1 1 d . . . . .
C01Y C 1.0295(3) 0.3761(3) 0.93412(11) 0.0770(7) Uani 1 1 d . . . . .
H01Y H 0.963893 0.393669 0.937249 0.092 Uiso 1 1 calc R . . . .
N01Z N 1.1547(3) 0.8014(3) 0.92526(14) 0.1097(9) Uani 1 1 d . . . . .
B020 B 0.7322(2) -0.13044(18) 0.67695(10) 0.0406(4) Uani 1 1 d . . . . .
C021 C 0.7850(4) -0.2387(3) 0.51086(13) 0.0961(11) Uani 1 1 d . . . . .
F022 F 0.7297(3) -0.3046(3) 0.45479(11) 0.0848(9) Uani 0.5 1 d . . P A 1
C023 C 0.9144(5) -0.1710(4) 0.51909(18) 0.1066(13) Uani 1 1 d . . . . .
H023 H 0.953334 -0.179378 0.486244 0.128 Uiso 1 1 calc R . . . .
C024 C 1.1711(3) 0.8593(3) 0.97241(16) 0.0930(9) Uani 1 1 d . . . . .
C025 C 0.9848(4) -0.0902(4) 0.5778(2) 0.1006(11) Uani 1 1 d . . . . .
F026 F 0.9494(3) 0.5156(3) 0.64846(19) 0.0999(11) Uani 0.5 1 d . . P B 1
C027 C 1.1165(3) 0.3956(3) 0.98995(13) 0.1004(10) Uani 1 1 d . . . . .
H027 H 1.108781 0.426148 1.029893 0.121 Uiso 1 1 calc R . . . .
C028 C 1.2139(3) 0.3705(3) 0.98718(14) 0.0944(9) Uani 1 1 d . . . . .
H028 H 1.272131 0.382036 1.024656 0.113 Uiso 1 1 calc R . . . .
F029 F 0.5811(4) 0.4819(3) 0.53169(18) 0.1128(12) Uani 0.5 1 d . . P C 2
C02A C 1.1974(5) 0.9398(5) 1.0338(2) 0.173(2) Uani 1 1 d . . . . .
H02A H 1.202009 1.015800 1.026946 0.260 Uiso 1 1 calc GR . . . .
H02B H 1.278095 0.958236 1.060684 0.260 Uiso 1 1 calc GR . . . .
H02C H 1.129630 0.899129 1.054622 0.260 Uiso 1 1 calc GR . . . .
F02B F 1.0859(4) -0.0381(5) 0.5705(2) 0.1360(15) Uani 0.5 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O003 1.8630(12) . ?
Al01 O004 1.8834(12) . ?
Al01 O005 1.8848(12) . ?
Al01 N007 2.0524(15) . ?
Al01 N008 1.9729(15) . ?
Al01 N009 1.9750(15) . ?
Al02 O003 1.8783(12) . ?
Al02 O004 1.8523(12) . ?
Al02 O006 1.8861(13) . ?
Al02 N00A 1.9677(16) . ?
Al02 N00D 1.9834(15) . ?
Al02 N00G 2.0682(16) . ?
O003 B01L 1.434(2) . ?
O004 B01U 1.438(2) . ?
O005 B020 1.458(2) . ?
O006 B01M 1.455(2) . ?
N007 N00L 1.367(2) . ?
N007 C00Z 1.332(2) . ?
N008 N00E 1.360(2) . ?
N008 C00S 1.338(2) . ?
N009 N00K 1.358(2) . ?
N009 C013 1.335(2) . ?
N00A N00H 1.363(2) . ?
N00A C00Y 1.337(2) . ?
N00B N00J 1.358(2) . ?
N00B C017 1.343(2) . ?
N00B B020 1.563(3) . ?
N1 N00D 1.360(2) . ?
N1 C014 1.334(2) . ?
N1 B01L 1.582(2) . ?
N00D C00U 1.333(2) . ?
N00E C01D 1.339(2) . ?
N00E B01U 1.588(2) . ?
N00F N00I 1.362(2) . ?
N00F C01G 1.345(3) . ?
N00F B01M 1.563(3) . ?
N00G N00M 1.363(2) . ?
N00G C018 1.334(2) . ?
N00H C01C 1.336(2) . ?
N00H B01M 1.562(3) . ?
N00I C00V 1.332(2) . ?
N00J C00W 1.332(2) . ?
N00K C01B 1.339(2) . ?
N00K B020 1.561(3) . ?
N00L C019 1.333(3) . ?
N00L B01L 1.578(3) . ?
N00M C01K 1.340(3) . ?
N00M B01U 1.582(2) . ?
F00N C01W 1.357(3) . ?
C00O C011 1.398(3) . ?
C00O C015 1.383(3) . ?
C00O B01L 1.614(3) . ?
C00P C00X 1.375(3) . ?
C00P C01E 1.399(3) . ?
C00P B01U 1.613(3) . ?
C00Q C012 1.388(3) . ?
C00Q B01M 1.613(3) . ?
C00Q C01Y 1.391(3) . ?
F00R C01N 1.356(3) . ?
C00S C010 1.370(3) . ?
C00T C01H 1.397(3) . ?
C00T C01I 1.390(3) . ?
C00T B020 1.609(3) . ?
C00U C01O 1.380(3) . ?
C00V C01F 1.374(3) . ?
C00W C01A 1.379(3) . ?
C00X C01X 1.381(3) . ?
C00Y C01J 1.372(3) . ?
C00Z C01R 1.373(3) . ?
C010 C01D 1.374(3) . ?
C011 C016 1.377(3) . ?
C012 C01N 1.362(3) . ?
C013 C01S 1.377(3) . ?
C014 C01O 1.371(3) . ?
C015 C01W 1.375(3) . ?
C016 C01P 1.365(4) . ?
C017 C01A 1.361(3) . ?
C018 C01V 1.371(3) . ?
C019 C01R 1.369(3) . ?
C01B C01S 1.359(3) . ?
C01C C01J 1.368(3) . ?
C01E C01Q 1.375(3) . ?
C01F C01G 1.366(3) . ?
C01H C025 1.365(4) . ?
C01I C021 1.396(4) . ?
C01K C01V 1.369(3) . ?
C01N C028 1.360(4) . ?
C01P C01W 1.360(3) . ?
C01Q C01T 1.360(4) . ?
C01Q F029 1.302(4) . ?
C01T C01X 1.378(3) . ?
C01X F026 1.298(4) . ?
C01Y C027 1.378(4) . ?
N01Z C024 1.095(4) . ?
C021 F022 1.243(4) . ?
C021 C023 1.356(5) . ?
C023 C025 1.363(5) . ?
C024 C02A 1.439(5) . ?
C025 F02B 1.137(4) . ?
C027 C028 1.366(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Al01 O004 82.99(5) . . ?
O003 Al01 O005 97.39(5) . . ?
O003 Al01 N007 79.53(6) . . ?
O003 Al01 N008 156.00(6) . . ?
O003 Al01 N009 99.89(6) . . ?
O004 Al01 O005 87.40(5) . . ?
O004 Al01 N007 103.18(6) . . ?
O004 Al01 N008 82.87(6) . . ?
O004 Al01 N009 167.92(6) . . ?
O005 Al01 N007 168.42(6) . . ?
O005 Al01 N008 101.24(6) . . ?
O005 Al01 N009 80.61(6) . . ?
N008 Al01 N007 84.95(6) . . ?
N008 Al01 N009 97.98(6) . . ?
N009 Al01 N007 88.89(6) . . ?
O003 Al02 O006 87.11(5) . . ?
O003 Al02 N00A 166.97(6) . . ?
O003 Al02 N00D 82.74(6) . . ?
O003 Al02 N00G 103.85(6) . . ?
O004 Al02 O003 83.41(5) . . ?
O004 Al02 O006 98.18(5) . . ?
O004 Al02 N00A 101.89(6) . . ?
O004 Al02 N00D 156.21(7) . . ?
O004 Al02 N00G 79.57(6) . . ?
O006 Al02 N00A 80.40(6) . . ?
O006 Al02 N00D 100.33(6) . . ?
O006 Al02 N00G 168.38(6) . . ?
N00A Al02 N00D 95.83(6) . . ?
N00A Al02 N00G 88.88(6) . . ?
N00D Al02 N00G 85.10(6) . . ?
Al01 O003 Al02 96.67(5) . . ?
B01L O003 Al01 121.63(11) . . ?
B01L O003 Al02 116.80(11) . . ?
Al02 O004 Al01 96.87(5) . . ?
B01U O004 Al01 117.02(11) . . ?
B01U O004 Al02 122.32(11) . . ?
B020 O005 Al01 123.62(11) . . ?
B01M O006 Al02 123.90(11) . . ?
N00L N007 Al01 114.52(11) . . ?
C00Z N007 Al01 139.18(14) . . ?
C00Z N007 N00L 106.29(15) . . ?
N00E N008 Al01 111.69(10) . . ?
C00S N008 Al01 139.15(14) . . ?
C00S N008 N00E 106.99(15) . . ?
N00K N009 Al01 115.19(11) . . ?
C013 N009 Al01 137.77(14) . . ?
C013 N009 N00K 106.34(15) . . ?
N00H N00A Al02 115.62(11) . . ?
C00Y N00A Al02 137.71(15) . . ?
C00Y N00A N00H 106.67(16) . . ?
N00J N00B B020 123.40(14) . . ?
C017 N00B N00J 109.46(16) . . ?
C017 N00B B020 127.10(16) . . ?
N00D N1 B01L 115.97(13) . . ?
C014 N1 N00D 109.04(16) . . ?
C014 N1 B01L 134.98(17) . . ?
N1 N00D Al02 111.53(10) . . ?
C00U N00D Al02 140.41(14) . . ?
C00U N00D N1 106.76(15) . . ?
N008 N00E B01U 115.77(13) . . ?
C01D N00E N008 108.61(15) . . ?
C01D N00E B01U 135.56(16) . . ?
N00I N00F B01M 122.25(14) . . ?
C01G N00F N00I 109.09(16) . . ?
C01G N00F B01M 128.64(17) . . ?
N00M N00G Al02 113.53(11) . . ?
C018 N00G Al02 139.82(14) . . ?
C018 N00G N00M 106.45(16) . . ?
N00A N00H B01M 117.31(14) . . ?
C01C N00H N00A 108.77(16) . . ?
C01C N00H B01M 133.92(17) . . ?
C00V N00I N00F 105.76(16) . . ?
C00W N00J N00B 105.47(15) . . ?
N009 N00K B020 117.61(14) . . ?
C01B N00K N009 109.05(16) . . ?
C01B N00K B020 133.27(17) . . ?
N007 N00L B01L 113.74(14) . . ?
C019 N00L N007 109.29(16) . . ?
C019 N00L B01L 136.91(16) . . ?
N00G N00M B01U 114.77(14) . . ?
C01K N00M N00G 109.03(16) . . ?
C01K N00M B01U 136.17(16) . . ?
C011 C00O B01L 122.82(17) . . ?
C015 C00O C011 116.81(18) . . ?
C015 C00O B01L 120.37(17) . . ?
C00X C00P C01E 116.32(18) . . ?
C00X C00P B01U 121.04(16) . . ?
C01E C00P B01U 122.64(18) . . ?
C012 C00Q B01M 122.65(18) . . ?
C012 C00Q C01Y 116.3(2) . . ?
C01Y C00Q B01M 120.78(19) . . ?
N008 C00S C010 110.22(18) . . ?
C01H C00T B020 121.04(19) . . ?
C01I C00T C01H 116.7(2) . . ?
C01I C00T B020 122.20(19) . . ?
N00D C00U C01O 110.29(19) . . ?
N00I C00V C01F 111.66(19) . . ?
N00J C00W C01A 111.76(19) . . ?
C00P C00X C01X 121.4(2) . . ?
N00A C00Y C01J 110.3(2) . . ?
N007 C00Z C01R 110.38(19) . . ?
C00S C010 C01D 105.11(17) . . ?
C016 C011 C00O 122.1(2) . . ?
C01N C012 C00Q 120.6(2) . . ?
N009 C013 C01S 110.46(19) . . ?
N1 C014 C01O 109.11(19) . . ?
C01W C015 C00O 119.6(2) . . ?
C01P C016 C011 120.2(2) . . ?
N00B C017 C01A 109.23(19) . . ?
N00G C018 C01V 110.54(19) . . ?
N00L C019 C01R 108.59(19) . . ?
C017 C01A C00W 104.08(19) . . ?
N00K C01B C01S 109.17(19) . . ?
N00H C01C C01J 109.1(2) . . ?
N00E C01D C010 109.06(18) . . ?
C01Q C01E C00P 121.7(2) . . ?
C01G C01F C00V 104.33(19) . . ?
N00F C01G C01F 109.16(19) . . ?
C025 C01H C00T 121.3(3) . . ?
C00T C01I C021 119.7(3) . . ?
C01C C01J C00Y 105.12(19) . . ?
N00M C01K C01V 108.72(19) . . ?
O003 B01L N1 104.65(14) . . ?
O003 B01L N00L 103.85(14) . . ?
O003 B01L C00O 117.68(15) . . ?
N1 B01L C00O 110.07(14) . . ?
N00L B01L N1 109.69(14) . . ?
N00L B01L C00O 110.49(15) . . ?
O006 B01M N00F 109.70(14) . . ?
O006 B01M N00H 101.25(15) . . ?
O006 B01M C00Q 113.63(15) . . ?
N00F B01M C00Q 111.43(16) . . ?
N00H B01M N00F 109.31(15) . . ?
N00H B01M C00Q 111.02(15) . . ?
F00R C01N C012 118.9(3) . . ?
F00R C01N C028 118.1(2) . . ?
C028 C01N C012 123.0(3) . . ?
C014 C01O C00U 104.79(18) . . ?
C01W C01P C016 117.8(2) . . ?
C01T C01Q C01E 121.3(2) . . ?
F029 C01Q C01E 121.1(3) . . ?
F029 C01Q C01T 117.5(3) . . ?
C019 C01R C00Z 105.45(19) . . ?
C01B C01S C013 104.97(19) . . ?
C01Q C01T C01X 117.8(2) . . ?
O004 B01U N00E 104.75(14) . . ?
O004 B01U N00M 103.56(14) . . ?
O004 B01U C00P 117.11(16) . . ?
N00E B01U C00P 111.02(14) . . ?
N00M B01U N00E 109.45(15) . . ?
N00M B01U C00P 110.47(14) . . ?
C01K C01V C018 105.26(19) . . ?
F00N C01W C015 118.7(2) . . ?
F00N C01W C01P 117.9(2) . . ?
C01P C01W C015 123.4(2) . . ?
C01T C01X C00X 121.4(2) . . ?
F026 C01X C00X 120.5(2) . . ?
F026 C01X C01T 118.1(2) . . ?
C027 C01Y C00Q 121.9(3) . . ?
O005 B020 N00B 110.00(14) . . ?
O005 B020 N00K 101.73(14) . . ?
O005 B020 C00T 114.28(15) . . ?
N00B B020 C00T 109.39(15) . . ?
N00K B020 N00B 108.43(14) . . ?
N00K B020 C00T 112.69(15) . . ?
F022 C021 C01I 125.5(4) . . ?
F022 C021 C023 111.5(3) . . ?
C023 C021 C01I 123.0(3) . . ?
C021 C023 C025 116.7(3) . . ?
N01Z C024 C02A 177.5(5) . . ?
C023 C025 C01H 122.6(3) . . ?
F02B C025 C01H 134.2(5) . . ?
F02B C025 C023 103.0(4) . . ?
C028 C027 C01Y 120.6(3) . . ?
C01N C028 C027 117.6(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 35.7 1.8 ?
2 0.000 0.500 0.500 113.7 15.9 ?
3 0.233 0.055 0.880 9.3 0.1 ?
4 0.767 0.945 0.120 9.3 0.1 ?

_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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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-126-2
_database_code_depnum_ccdc_archive 'CCDC 2234655'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 Al2 B4 F4 N16 O4'
_chemical_formula_sum            'C48 H42 Al2 B4 F4 N16 O4'
_chemical_formula_weight         1080.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C O N B F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8343(4)
_cell_length_b                   14.6616(3)
_cell_length_c                   21.2160(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.643(2)
_cell_angle_gamma                90
_cell_volume                     5230.92(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5780
_cell_measurement_theta_min      2.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47754
_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            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37476
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.859
_diffrn_reflns_theta_min         2.284
_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 0.981
_diffrn_measured_fraction_theta_max 0.947
_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  70.00   0.50    0.11    --   73.53 -86.00 -80.00   52
  2  ω     -2.00  34.00   0.50    0.11    --   73.53 -19.00 120.00   72
  3  ω     48.00  89.00   0.50    0.11    --   73.53 -19.00 120.00   82
  4  ω     84.00 126.00   0.50    0.11    --   73.53  86.00  38.00   84
  5  ω    -58.00 -16.00   0.50    0.05    --   -0.62 -77.00-120.00   84
  6  ω    -72.00  16.00   0.50    0.05    --   -0.62 -57.00 -60.00  176
  7  ω    -19.00   6.00   0.50    0.05    --   -0.62  86.00  38.00   50
  8  ω   -101.00 -29.00   0.50    0.11    --  -74.78  86.00  38.00  144
  9  ω    -69.00  -2.00   0.50    0.11    --  -74.78  38.00  60.00  134
 10  ω    -68.00  -1.00   0.50    0.11    --  -74.78  38.00  30.00  134
 11  ω   -142.00 -93.00   0.50    0.11    --  -74.78 -19.00 -60.00   98
 12  ω   -147.00 -82.00   0.50    0.11    --  -74.78 -86.00 -80.00  130
 13  ω   -147.00-122.00   0.50    0.11    --  -74.78 -99.00-180.00   50
 14  ω   -139.00 -79.00   0.50    0.11    --  -74.78-125.00-180.00  120
 15  ω   -115.00 -90.00   0.50    0.11    --  -74.78 -99.00-150.00   50
 16  ω   -148.00-112.00   0.50    0.11    --  -74.78 -99.00 -30.00   72
 17  ω   -144.00-107.00   0.50    0.11    --  -74.78 -99.00  30.00   74
 18  ω   -148.00-118.00   0.50    0.11    --  -74.78 -99.00  60.00   60
 19  ω    -30.00  -5.00   0.50    0.05    --   -0.62 -86.00 -80.00   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      0.0180807000
_diffrn_orient_matrix_UB_12      0.0776215000
_diffrn_orient_matrix_UB_13      -0.0293496000
_diffrn_orient_matrix_UB_21      0.0770578000
_diffrn_orient_matrix_UB_22      -0.0229544000
_diffrn_orient_matrix_UB_23      0.0036433000
_diffrn_orient_matrix_UB_31      -0.0085311000
_diffrn_orient_matrix_UB_32      -0.0422928000
_diffrn_orient_matrix_UB_33      -0.0558672000
_diffrn_oxdiff_digest_frames     
;
015f2f0ae4fe8e7d8446948da2056685fe01716aa3b
;
_diffrn_oxdiff_digest_hkl        
;
01677111740e2f4f6b8c0270a3e80b27ad4e5d
;
_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                7862
_reflns_number_total             11474
_reflns_odcompleteness_completeness 96.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11474
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.068
_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)+(0.0602P)²+8.7215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O003-H003
 0.85 with sigma of 0.01
 O004-H004
 0.85 with sigma of 0.01
 B01H-H003
 1.924622 with sigma of 0.02
 Al02-H003
 2.502541 with sigma of 0.02
 B020-H004
 1.90975 with sigma of 0.02
 Al01-H004
 2.467138 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C021(H021),
 C022(H022), C024(H024), C025(H025), C026(H026)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.67864(6) 0.56426(6) 0.67453(4) 0.0360(2) Uani 1 1 d D . . . .
Al02 Al 0.83182(6) 0.49416(7) 0.69237(4) 0.0377(2) Uani 1 1 d D . . . .
O003 O 0.84585(14) 0.54102(15) 0.77411(9) 0.0393(5) Uani 1 1 d D . . . .
H003 H 0.824(2) 0.5895(14) 0.7883(9) 0.059 Uiso 1 1 d DR . . . .
O004 O 0.66926(14) 0.59100(15) 0.75906(9) 0.0373(5) Uani 1 1 d D . . . .
H004 H 0.691(2) 0.5602(16) 0.7897(7) 0.056 Uiso 1 1 d DR . . . .
O005 O 0.78221(13) 0.60454(14) 0.66862(9) 0.0368(5) Uani 1 1 d . . . . .
O006 O 0.72901(13) 0.45489(14) 0.70031(9) 0.0363(5) Uani 1 1 d . . . . .
F007 F 1.05615(17) 0.6821(2) 1.01334(13) 0.0847(8) Uani 1 1 d . . . . .
N008 N 0.92230(18) 0.5507(2) 0.64959(13) 0.0480(7) Uani 1 1 d . . . . .
N009 N 0.68937(18) 0.5600(2) 0.57722(12) 0.0452(7) Uani 1 1 d . . . . .
N00A N 0.61568(18) 0.67816(19) 0.66571(12) 0.0435(7) Uani 1 1 d . . . . .
N00B N 0.61027(18) 0.39412(19) 0.65130(13) 0.0447(7) Uani 1 1 d . . . . .
N00C N 0.60131(18) 0.72117(19) 0.72097(13) 0.0448(7) Uani 1 1 d . . . . .
N00D N 0.58662(17) 0.48229(19) 0.65772(13) 0.0423(6) Uani 1 1 d . . . . .
N00E N 0.91101(18) 0.4024(2) 0.79554(13) 0.0464(7) Uani 1 1 d . . . . .
N00F N 0.72046(18) 0.4881(2) 0.85149(13) 0.0445(7) Uani 1 1 d . . . . .
N00G N 0.81671(18) 0.4124(2) 0.61254(12) 0.0446(7) Uani 1 1 d . . . . .
N00H N 0.89621(18) 0.3940(2) 0.73183(13) 0.0464(7) Uani 1 1 d . . . . .
N00I N 0.89787(18) 0.6192(2) 0.60946(13) 0.0471(7) Uani 1 1 d . . . . .
N00J N 0.75749(19) 0.5995(2) 0.55795(12) 0.0453(7) Uani 1 1 d . . . . .
N00K N 0.71714(18) 0.7390(2) 0.80095(13) 0.0458(7) Uani 1 1 d . . . . .
N00L N 0.79113(17) 0.4426(2) 0.85698(13) 0.0439(7) Uani 1 1 d . . . . .
N00M N 0.75117(19) 0.3587(2) 0.61350(12) 0.0459(7) Uani 1 1 d . . . . .
F00N F 0.7626(2) 1.03641(19) 0.60560(16) 0.1047(11) Uani 1 1 d . . . . .
N00O N 0.78951(19) 0.7002(2) 0.81342(14) 0.0498(7) Uani 1 1 d . . . . .
F00P F 0.4436(2) 0.5913(3) 0.98540(15) 0.1190(13) Uani 1 1 d . . . . .
C00Q C 0.5847(2) 0.6655(2) 0.83931(15) 0.0425(8) Uani 1 1 d . . . . .
C00R C 0.9229(2) 0.5332(2) 0.88132(15) 0.0437(8) Uani 1 1 d . . . . .
C00S C 0.7969(2) 0.7571(2) 0.60773(16) 0.0458(8) Uani 1 1 d . . . . .
C00T C 0.7005(2) 0.2823(2) 0.71688(16) 0.0454(8) Uani 1 1 d . . . . .
C00U C 1.0123(3) 0.6325(3) 0.96941(18) 0.0561(10) Uani 1 1 d . . . . .
C00V C 0.5794(2) 0.7272(3) 0.62032(18) 0.0563(10) Uani 1 1 d . . . . .
H00V H 0.579408 0.713223 0.577571 0.068 Uiso 1 1 calc R . . . .
C00W C 0.6066(3) 0.6831(3) 0.90189(17) 0.0542(9) Uani 1 1 d . . . . .
H00W H 0.654462 0.712916 0.911146 0.065 Uiso 1 1 calc R . . . .
C00X C 0.8368(3) 0.7678(3) 0.83366(19) 0.0594(10) Uani 1 1 d . . . . .
H00X H 0.890207 0.760450 0.845948 0.071 Uiso 1 1 calc R . . . .
C00Y C 0.6732(2) 0.4500(3) 0.89280(17) 0.0550(9) Uani 1 1 d . . . . .
H00Y H 0.621140 0.467905 0.899015 0.066 Uiso 1 1 calc R . . . .
C00Z C 0.5102(2) 0.4864(3) 0.63885(19) 0.0553(9) Uani 1 1 d . . . . .
H00Z H 0.479347 0.539067 0.638231 0.066 Uiso 1 1 calc R . . . .
C010 C 0.7214(3) 0.8289(3) 0.81308(19) 0.0600(10) Uani 1 1 d . . . . .
H010 H 0.679482 0.869996 0.807929 0.072 Uiso 1 1 calc R . . . .
C011 C 0.6531(3) 0.5244(3) 0.52589(16) 0.0545(10) Uani 1 1 d . . . . .
H011 H 0.605054 0.493014 0.525400 0.065 Uiso 1 1 calc R . . . .
C012 C 1.0444(3) 0.6125(3) 0.9136(2) 0.0677(12) Uani 1 1 d . . . . .
H012 H 1.095316 0.632148 0.904959 0.081 Uiso 1 1 calc R . . . .
C013 C 0.5119(2) 0.6211(3) 0.82832(19) 0.0568(10) Uani 1 1 d . . . . .
H013 H 0.495090 0.607747 0.786986 0.068 Uiso 1 1 calc R . . . .
C014 C 0.9563(3) 0.3327(3) 0.81563(19) 0.0636(11) Uani 1 1 d . . . . .
H014 H 0.974368 0.322853 0.857153 0.076 Uiso 1 1 calc R . . . .
C015 C 0.9331(3) 0.3184(3) 0.7144(2) 0.0621(11) Uani 1 1 d . . . . .
H015 H 0.932572 0.295899 0.673440 0.074 Uiso 1 1 calc R . . . .
C016 C 0.7624(3) 0.5887(3) 0.49533(16) 0.0591(10) Uani 1 1 d . . . . .
H016 H 0.803056 0.610001 0.471036 0.071 Uiso 1 1 calc R . . . .
C017 C 0.5573(3) 0.7953(3) 0.7091(2) 0.0647(11) Uani 1 1 d . . . . .
H017 H 0.539870 0.836035 0.739158 0.078 Uiso 1 1 calc R . . . .
C018 C 1.0000(2) 0.5372(3) 0.6411(2) 0.0638(11) Uani 1 1 d . . . . .
H018 H 1.031753 0.494393 0.662596 0.077 Uiso 1 1 calc R . . . .
F019 F 0.6929(3) 0.0588(2) 0.83469(18) 0.161(2) Uani 1 1 d . . . . .
C01A C 0.7970(3) 0.8502(3) 0.83421(19) 0.0631(11) Uani 1 1 d . . . . .
H01A H 0.817105 0.907075 0.846179 0.076 Uiso 1 1 calc R . . . .
C01B C 0.8530(3) 0.3919(3) 0.55956(17) 0.0588(10) Uani 1 1 d . . . . .
H01B H 0.899748 0.418735 0.546860 0.071 Uiso 1 1 calc R . . . .
C01C C 0.9992(3) 0.5619(3) 0.86972(19) 0.0614(11) Uani 1 1 d . . . . .
H01C H 1.020787 0.546951 0.831497 0.074 Uiso 1 1 calc R . . . .
C01D C 0.5484(3) 0.3449(3) 0.62933(19) 0.0597(10) Uani 1 1 d . . . . .
H01D H 0.549155 0.282523 0.621343 0.072 Uiso 1 1 calc R . . . .
C01E C 0.9600(3) 0.6470(3) 0.57730(19) 0.0636(11) Uani 1 1 d . . . . .
H01E H 0.959110 0.693272 0.547281 0.076 Uiso 1 1 calc R . . . .
C01F C 0.8944(3) 0.5571(3) 0.93927(17) 0.0598(10) Uani 1 1 d . . . . .
H01F H 0.843196 0.539333 0.948618 0.072 Uiso 1 1 calc R . . . .
C01G C 0.5604(3) 0.6581(3) 0.95090(19) 0.0693(13) Uani 1 1 d . . . . .
H01G H 0.576981 0.670492 0.992453 0.083 Uiso 1 1 calc R . . . .
B01H B 0.8673(2) 0.4824(3) 0.82835(17) 0.0416(8) Uani 1 1 d D . . . .
C01I C 0.7740(3) 0.9438(3) 0.6059(2) 0.0694(12) Uani 1 1 d . . . . .
B01J B 0.6997(2) 0.3711(3) 0.67297(17) 0.0397(8) Uani 1 1 d . . . . .
C01K C 0.7601(3) 0.8021(3) 0.55662(18) 0.0599(10) Uani 1 1 d . . . . .
H01K H 0.742529 0.767932 0.521771 0.072 Uiso 1 1 calc R . . . .
C01L C 0.6965(3) 0.5406(3) 0.47353(17) 0.0648(12) Uani 1 1 d . . . . .
H01L H 0.683942 0.522748 0.432203 0.078 Uiso 1 1 calc R . . . .
C01M C 0.4834(3) 0.4010(3) 0.6203(2) 0.0681(12) Uani 1 1 d . . . . .
H01M H 0.432558 0.385012 0.605153 0.082 Uiso 1 1 calc R . . . .
C01N C 0.9389(3) 0.6061(3) 0.98357(18) 0.0647(11) Uani 1 1 d . . . . .
H01N H 0.918652 0.620496 1.022366 0.078 Uiso 1 1 calc R . . . .
C01O C 0.7861(3) 0.3787(3) 0.9018(2) 0.0662(12) Uani 1 1 d . . . . .
H01O H 0.826939 0.339462 0.914926 0.079 Uiso 1 1 calc R . . . .
C01P C 0.9720(3) 0.2782(3) 0.7656(2) 0.0724(13) Uani 1 1 d . . . . .
H01P H 1.002392 0.225190 0.766034 0.087 Uiso 1 1 calc R . . . .
C01Q C 0.4641(3) 0.5962(3) 0.8767(2) 0.0702(12) Uani 1 1 d . . . . .
H01Q H 0.415489 0.567519 0.868247 0.084 Uiso 1 1 calc R . . . .
C01R C 0.7122(3) 0.3800(3) 0.9251(2) 0.0694(12) Uani 1 1 d . . . . .
H01R H 0.692407 0.342296 0.955921 0.083 Uiso 1 1 calc R . . . .
C01S C 0.7486(3) 0.8950(3) 0.5554(2) 0.0679(12) Uani 1 1 d . . . . .
H01S H 0.723897 0.923217 0.520510 0.081 Uiso 1 1 calc R . . . .
C01T C 0.5419(3) 0.8016(3) 0.6450(2) 0.0716(13) Uani 1 1 d . . . . .
H01T H 0.512667 0.846213 0.623161 0.086 Uiso 1 1 calc R . . . .
C01U C 0.7479(3) 0.3053(3) 0.56213(18) 0.0664(12) Uani 1 1 d . . . . .
H01U H 0.708961 0.261934 0.552392 0.080 Uiso 1 1 calc R . . . .
C01V C 0.4901(3) 0.6150(4) 0.9374(2) 0.0752(14) Uani 1 1 d . . . . .
C01W C 0.6586(3) 0.2817(3) 0.77093(19) 0.0679(12) Uani 1 1 d . . . . .
H01W H 0.630351 0.333862 0.780909 0.082 Uiso 1 1 calc R . . . .
C01X C 0.8110(3) 0.3251(3) 0.5265(2) 0.0738(13) Uani 1 1 d . . . . .
H01X H 0.823074 0.299197 0.488165 0.089 Uiso 1 1 calc R . . . .
C01Y C 0.8213(3) 0.8111(3) 0.6580(2) 0.0676(12) Uani 1 1 d . . . . .
H01Y H 0.845709 0.783743 0.693419 0.081 Uiso 1 1 calc R . . . .
B01Z B 0.8078(2) 0.6483(3) 0.61237(16) 0.0424(9) Uani 1 1 d . . . . .
B020 B 0.6422(2) 0.6782(3) 0.78180(17) 0.0407(8) Uani 1 1 d D . . . .
C021 C 0.6563(4) 0.2078(3) 0.8114(2) 0.0897(18) Uani 1 1 d . . . . .
H021 H 0.627911 0.210160 0.847909 0.108 Uiso 1 1 calc R . . . .
C022 C 1.0255(3) 0.5959(4) 0.5960(2) 0.0761(13) Uani 1 1 d . . . . .
H022 H 1.076508 0.600286 0.581066 0.091 Uiso 1 1 calc R . . . .
C023 C 0.6962(4) 0.1332(3) 0.7960(2) 0.0968(19) Uani 1 1 d . . . . .
C024 C 0.8107(4) 0.9045(3) 0.6578(2) 0.0869(17) Uani 1 1 d . . . . .
H024 H 0.828254 0.939716 0.692092 0.104 Uiso 1 1 calc R . . . .
C025 C 0.7412(4) 0.2041(3) 0.7050(3) 0.101(2) Uani 1 1 d . . . . .
H025 H 0.771191 0.201083 0.669328 0.121 Uiso 1 1 calc R . . . .
C026 C 0.7390(5) 0.1292(4) 0.7445(3) 0.147(4) Uani 1 1 d . . . . .
H026 H 0.767073 0.076500 0.735321 0.176 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O004 1.850(2) . ?
Al01 O005 1.851(2) . ?
Al01 O006 1.883(2) . ?
Al01 N009 2.082(3) . ?
Al01 N00A 1.982(3) . ?
Al01 N00D 1.980(3) . ?
Al02 O003 1.870(2) . ?
Al02 O005 1.879(2) . ?
Al02 O006 1.839(2) . ?
Al02 N008 1.989(3) . ?
Al02 N00G 2.081(3) . ?
Al02 N00H 1.987(3) . ?
O003 B01H 1.468(4) . ?
O004 B020 1.447(4) . ?
O005 B01Z 1.438(4) . ?
O006 B01J 1.436(4) . ?
F007 C00U 1.371(4) . ?
N008 N00I 1.368(4) . ?
N008 C018 1.343(5) . ?
N009 N00J 1.365(4) . ?
N009 C011 1.330(4) . ?
N00A N00C 1.363(4) . ?
N00A C00V 1.328(4) . ?
N00B N00D 1.361(4) . ?
N00B C01D 1.333(5) . ?
N00B B01J 1.590(5) . ?
N00C C017 1.334(5) . ?
N00C B020 1.567(4) . ?
N00D C00Z 1.331(4) . ?
N00E N00H 1.369(4) . ?
N00E C014 1.333(5) . ?
N00E B01H 1.565(5) . ?
N00F N00L 1.365(4) . ?
N00F C00Y 1.334(5) . ?
N00G N00M 1.356(4) . ?
N00G C01B 1.338(4) . ?
N00H C015 1.331(5) . ?
N00I C01E 1.339(5) . ?
N00I B01Z 1.579(5) . ?
N00J C016 1.344(4) . ?
N00J B01Z 1.572(5) . ?
N00K N00O 1.359(4) . ?
N00K C010 1.344(5) . ?
N00K B020 1.582(5) . ?
N00L B01H 1.558(5) . ?
N00L C01O 1.339(4) . ?
N00M B01J 1.574(5) . ?
N00M C01U 1.341(4) . ?
F00N C01I 1.372(5) . ?
N00O C00X 1.330(5) . ?
F00P C01V 1.358(5) . ?
C00Q C00W 1.386(5) . ?
C00Q C013 1.397(5) . ?
C00Q B020 1.603(5) . ?
C00R C01C 1.385(5) . ?
C00R C01F 1.385(5) . ?
C00R B01H 1.610(5) . ?
C00S C01K 1.390(5) . ?
C00S C01Y 1.376(5) . ?
C00S B01Z 1.608(5) . ?
C00T B01J 1.601(5) . ?
C00T C01W 1.373(5) . ?
C00T C025 1.366(6) . ?
C00U C012 1.356(6) . ?
C00U C01N 1.342(6) . ?
C00V C01T 1.375(6) . ?
C00W C01G 1.376(6) . ?
C00X C01A 1.383(6) . ?
C00Y C01R 1.383(6) . ?
C00Z C01M 1.382(6) . ?
C010 C01A 1.367(6) . ?
C011 C01L 1.378(6) . ?
C012 C01C 1.390(6) . ?
C013 C01Q 1.383(6) . ?
C014 C01P 1.364(6) . ?
C015 C01P 1.374(6) . ?
C016 C01L 1.376(6) . ?
C017 C01T 1.376(5) . ?
C018 C022 1.372(6) . ?
F019 C023 1.367(5) . ?
C01B C01X 1.380(6) . ?
C01D C01M 1.376(6) . ?
C01E C022 1.376(6) . ?
C01F C01N 1.378(5) . ?
C01G C01V 1.362(7) . ?
C01I C01S 1.342(6) . ?
C01I C024 1.364(7) . ?
C01K C01S 1.376(6) . ?
C01O C01R 1.359(6) . ?
C01Q C01V 1.368(7) . ?
C01U C01X 1.362(6) . ?
C01W C021 1.384(6) . ?
C01Y C024 1.380(6) . ?
C021 C023 1.332(7) . ?
C023 C026 1.339(8) . ?
C025 C026 1.383(7) . ?

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
O004 Al01 O005 96.95(10) . . ?
O004 Al01 O006 87.50(9) . . ?
O004 Al01 N009 169.50(12) . . ?
O004 Al01 N00A 81.01(11) . . ?
O004 Al01 N00D 101.67(12) . . ?
O005 Al01 O006 83.02(10) . . ?
O005 Al01 N009 79.47(11) . . ?
O005 Al01 N00A 103.06(12) . . ?
O005 Al01 N00D 155.95(12) . . ?
O006 Al01 N009 101.75(11) . . ?
O006 Al01 N00A 167.54(11) . . ?
O006 Al01 N00D 82.73(11) . . ?
N00A Al01 N009 90.13(12) . . ?
N00D Al01 N009 84.60(12) . . ?
N00D Al01 N00A 94.81(13) . . ?
O003 Al02 O005 88.16(10) . . ?
O003 Al02 N008 101.74(12) . . ?
O003 Al02 N00G 166.35(12) . . ?
O003 Al02 N00H 80.66(11) . . ?
O005 Al02 N008 81.90(12) . . ?
O005 Al02 N00G 104.00(11) . . ?
O005 Al02 N00H 167.53(12) . . ?
O006 Al02 O003 96.27(10) . . ?
O006 Al02 O005 83.44(10) . . ?
O006 Al02 N008 156.31(12) . . ?
O006 Al02 N00G 79.27(11) . . ?
O006 Al02 N00H 103.15(12) . . ?
N008 Al02 N00G 86.34(12) . . ?
N00H Al02 N008 94.92(13) . . ?
N00H Al02 N00G 87.75(12) . . ?
B01H O003 Al02 121.9(2) . . ?
B020 O004 Al01 123.55(19) . . ?
Al01 O005 Al02 96.63(10) . . ?
B01Z O005 Al01 121.2(2) . . ?
B01Z O005 Al02 117.4(2) . . ?
Al02 O006 Al01 96.88(11) . . ?
B01J O006 Al01 118.0(2) . . ?
B01J O006 Al02 122.6(2) . . ?
N00I N008 Al02 112.0(2) . . ?
C018 N008 Al02 140.4(3) . . ?
C018 N008 N00I 106.9(3) . . ?
N00J N009 Al01 113.38(19) . . ?
C011 N009 Al01 140.0(3) . . ?
C011 N009 N00J 106.4(3) . . ?
N00C N00A Al01 115.1(2) . . ?
C00V N00A Al01 138.7(3) . . ?
C00V N00A N00C 106.2(3) . . ?
N00D N00B B01J 116.7(3) . . ?
C01D N00B N00D 108.8(3) . . ?
C01D N00B B01J 134.4(3) . . ?
N00A N00C B020 115.7(3) . . ?
C017 N00C N00A 109.5(3) . . ?
C017 N00C B020 134.6(3) . . ?
N00B N00D Al01 111.4(2) . . ?
C00Z N00D Al01 139.8(3) . . ?
C00Z N00D N00B 107.2(3) . . ?
N00H N00E B01H 116.0(3) . . ?
C014 N00E N00H 108.8(3) . . ?
C014 N00E B01H 134.9(3) . . ?
C00Y N00F N00L 106.4(3) . . ?
N00M N00G Al02 113.01(19) . . ?
C01B N00G Al02 140.3(3) . . ?
C01B N00G N00M 106.7(3) . . ?
N00E N00H Al02 114.9(2) . . ?
C015 N00H Al02 138.7(3) . . ?
C015 N00H N00E 106.4(3) . . ?
N008 N00I B01Z 115.8(3) . . ?
C01E N00I N008 108.7(3) . . ?
C01E N00I B01Z 135.4(3) . . ?
N009 N00J B01Z 113.9(2) . . ?
C016 N00J N009 109.7(3) . . ?
C016 N00J B01Z 136.4(3) . . ?
N00O N00K B020 120.7(3) . . ?
C010 N00K N00O 109.5(3) . . ?
C010 N00K B020 129.5(3) . . ?
N00F N00L B01H 120.9(3) . . ?
C01O N00L N00F 108.6(3) . . ?
C01O N00L B01H 128.2(3) . . ?
N00G N00M B01J 115.1(3) . . ?
C01U N00M N00G 109.2(3) . . ?
C01U N00M B01J 135.7(3) . . ?
C00X N00O N00K 105.6(3) . . ?
C00W C00Q C013 116.0(3) . . ?
C00W C00Q B020 124.4(3) . . ?
C013 C00Q B020 118.9(3) . . ?
C01C C00R C01F 116.3(3) . . ?
C01C C00R B01H 122.0(3) . . ?
C01F C00R B01H 121.5(3) . . ?
C01K C00S B01Z 124.3(3) . . ?
C01Y C00S C01K 116.0(4) . . ?
C01Y C00S B01Z 119.6(3) . . ?
C01W C00T B01J 120.0(3) . . ?
C025 C00T B01J 124.5(4) . . ?
C025 C00T C01W 115.5(4) . . ?
C012 C00U F007 119.0(4) . . ?
C01N C00U F007 118.3(4) . . ?
C01N C00U C012 122.8(4) . . ?
N00A C00V C01T 110.9(3) . . ?
C01G C00W C00Q 122.7(4) . . ?
N00O C00X C01A 111.8(4) . . ?
N00F C00Y C01R 110.6(4) . . ?
N00D C00Z C01M 110.1(4) . . ?
N00K C010 C01A 109.1(4) . . ?
N009 C011 C01L 110.6(4) . . ?
C00U C012 C01C 118.2(4) . . ?
C01Q C013 C00Q 122.4(4) . . ?
N00E C014 C01P 109.2(4) . . ?
N00H C015 C01P 110.5(4) . . ?
N00J C016 C01L 107.9(4) . . ?
N00C C017 C01T 108.5(4) . . ?
N008 C018 C022 109.9(4) . . ?
C010 C01A C00X 104.0(4) . . ?
N00G C01B C01X 110.0(4) . . ?
C00R C01C C012 121.8(4) . . ?
N00B C01D C01M 109.2(4) . . ?
N00I C01E C022 108.8(4) . . ?
C01N C01F C00R 122.5(4) . . ?
C01V C01G C00W 118.7(4) . . ?
O003 B01H N00E 101.2(3) . . ?
O003 B01H N00L 110.3(3) . . ?
O003 B01H C00R 113.0(3) . . ?
N00E B01H C00R 112.8(3) . . ?
N00L B01H N00E 107.7(3) . . ?
N00L B01H C00R 111.3(3) . . ?
C01S C01I F00N 119.0(4) . . ?
C01S C01I C024 122.3(4) . . ?
C024 C01I F00N 118.7(5) . . ?
O006 B01J N00B 103.8(3) . . ?
O006 B01J N00M 103.3(3) . . ?
O006 B01J C00T 117.9(3) . . ?
N00B B01J C00T 108.8(3) . . ?
N00M B01J N00B 110.0(3) . . ?
N00M B01J C00T 112.5(3) . . ?
C01S C01K C00S 122.8(4) . . ?
C016 C01L C011 105.5(3) . . ?
C01D C01M C00Z 104.8(4) . . ?
C00U C01N C01F 118.4(4) . . ?
N00L C01O C01R 109.7(4) . . ?
C014 C01P C015 105.1(4) . . ?
C01V C01Q C013 118.2(5) . . ?
C01O C01R C00Y 104.6(4) . . ?
C01I C01S C01K 118.3(4) . . ?
C00V C01T C017 104.8(3) . . ?
N00M C01U C01X 108.8(4) . . ?
F00P C01V C01G 119.1(5) . . ?
F00P C01V C01Q 119.0(5) . . ?
C01G C01V C01Q 122.0(4) . . ?
C00T C01W C021 123.6(4) . . ?
C01U C01X C01B 105.4(3) . . ?
C00S C01Y C024 122.3(4) . . ?
O005 B01Z N00I 103.7(3) . . ?
O005 B01Z N00J 103.6(3) . . ?
O005 B01Z C00S 117.1(3) . . ?
N00I B01Z C00S 111.8(3) . . ?
N00J B01Z N00I 109.5(3) . . ?
N00J B01Z C00S 110.5(3) . . ?
O004 B020 N00C 102.3(3) . . ?
O004 B020 N00K 108.9(3) . . ?
O004 B020 C00Q 111.2(3) . . ?
N00C B020 N00K 107.5(3) . . ?
N00C B020 C00Q 114.5(3) . . ?
N00K B020 C00Q 111.9(3) . . ?
C023 C021 C01W 117.5(5) . . ?
C018 C022 C01E 105.7(4) . . ?
C021 C023 F019 118.3(5) . . ?
C021 C023 C026 122.2(5) . . ?
C026 C023 F019 119.5(5) . . ?
C01I C024 C01Y 118.4(4) . . ?
C00T C025 C026 121.9(5) . . ?
C023 C026 C025 119.3(5) . . ?

_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 13.213
_oxdiff_exptl_absorpt_empirical_full_min 0.405
####################################################################### 
# 
# 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-126
_database_code_depnum_ccdc_archive 'CCDC 2234657'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H46 Al2 B4 N16 O4, C2 H3 N'
_chemical_formula_sum            'C51 H50 Al2 B4 N17 O4'
_chemical_formula_weight         1062.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C H O B'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9881(2)
_cell_length_b                   12.4767(2)
_cell_length_c                   21.5093(3)
_cell_angle_alpha                100.2750(10)
_cell_angle_beta                 97.0680(10)
_cell_angle_gamma                117.664(2)
_cell_volume                     2724.37(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.4040
_cell_measurement_theta_min      3.6080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85751
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39197
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.803
_diffrn_reflns_theta_min         3.609
_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 0.997
_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     50.00  93.00   0.50    0.05    --   73.53  77.00-120.00   86
  2  ω    122.00 147.00   0.50    0.05    --   73.53  77.00-120.00   50
  3  ω     52.00 143.00   0.50    0.05    --   73.53  71.00 -64.00  182
  4  ω     78.00 104.00   0.50    0.05    --   73.53  38.00   0.00   52
  5  ω    121.00 147.00   0.50    0.05    --   73.53  38.00   0.00   52
  6  ω     80.00 139.00   0.50    0.05    --   73.53 125.00-180.00  118
  7  ω     45.00  71.00   0.50    0.05    --   73.53 -71.00 165.00   52
  8  ω      0.00  71.00   0.50    0.05    --   73.53 -38.00 150.00  142
  9  ω      7.00  33.00   0.50    0.05    --   73.53 -57.00  60.00   52
 10  ω     44.00  87.00   0.50    0.05    --   73.53 -57.00  60.00   86
 11  ω     59.00 108.00   0.50    0.05    --   73.53-125.00 -30.00   98
 12  ω     62.00 107.00   0.50    0.05    --   73.53-125.00-150.00   90
 13  ω     21.00  98.00   0.50    0.05    --   73.53-125.00  60.00  154
 14  ω     24.00 111.00   0.50    0.05    --   73.53-125.00 150.00  174
 15  ω     12.00  68.00   0.50    0.05    --   -0.62  38.00 -90.00  112
 16  ω     16.00  67.00   0.50    0.05    --   -0.62  71.00 -64.00  102
 17  ω    -49.00  -2.00   0.50    0.05    --  -74.78  77.00 -90.00   94
 18  ω    -92.00 -64.00   0.50    0.05    --  -74.78  77.00 -90.00   56
 19  ω    -52.00 -20.00   0.50    0.05    --  -74.78  77.00 120.00   64
 20  ω    -92.00 -61.00   0.50    0.05    --  -74.78  77.00 120.00   62
 21  ω    -41.00 -15.00   0.50    0.05    --  -74.78  71.00 -64.00   52
 22  ω   -103.00 -25.00   0.50    0.05    --  -74.78 125.00 -60.00  156
 23  ω   -124.00 -90.00   0.50    0.05    --  -74.78 -99.00-120.00   68
 24  ω   -145.00 -92.00   0.50    0.05    --  -74.78 -99.00 -60.00  106
 25  ω   -128.00 -79.00   0.50    0.05    --  -74.78-125.00 120.00   98
 26  ω   -145.00 -54.00   0.50    0.05    --  -74.78 -71.00 165.00  182
 27  ω    -63.00  20.00   0.50    0.05    --   -0.62 -71.00 165.00  166
;
_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      0.1154955000
_diffrn_orient_matrix_UB_12      0.0978245000
_diffrn_orient_matrix_UB_13      0.0332149000
_diffrn_orient_matrix_UB_21      -0.0579009000
_diffrn_orient_matrix_UB_22      0.0399585000
_diffrn_orient_matrix_UB_23      0.0402051000
_diffrn_orient_matrix_UB_31      0.0125221000
_diffrn_orient_matrix_UB_32      -0.0682387000
_diffrn_orient_matrix_UB_33      0.0389973000
_diffrn_oxdiff_digest_frames     
;
01add82d9e3ea910e237894dab152bb2ae02706d7a8
;
_diffrn_oxdiff_digest_hkl        
;
01bb0caf6327594bfec368d6dd0a008563ac5d
;
_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                9911
_reflns_number_total             12270
_reflns_odcompleteness_completeness 99.81
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.106
_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)+(0.0663P)²+0.5582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O0AA-H0AA
 0.85 with sigma of 0.01
 O004-H004
 0.85 with sigma of 0.01
 B01Q-H0AA
 1.919654 with sigma of 0.02
 Al02-H0AA
 2.502032 with sigma of 0.02
 B01I-H004
 1.920619 with sigma of 0.02
 Al1-H004
 2.497466 with sigma of 0.02
3.a Riding coordinates:
 C025(H02A,H02B,H02C)
3.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01Z(H01Z), C023(H023), C024(H024), C01X(H01X), C00W(H00W),
 C01L(H01L), C01M(H01M), C01K(H01K), C012(H012), C00Q(H00Q), C011(H011),
 C01C(H01C), C021(H021), C020(H020), C01D(H01D), C00S(H00S), C00T(H00T),
 C01P(H01P), C01T(H01T), C01Y(H01Y), C01F(H01F), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C014(H014),
 C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01E(H01E), C01G(H01G), C01H(H01H), C01O(H01O), C01R(H01R), C01S(H01S),
 C01V(H01V), C01W(H01W)
3.c Fitted hexagon refined as free rotating group:
 C00O(C017,C01Z,C023,C024,C01X), C00P(C00W,C01L,C01M,C01K,C012), C00R(C011,
 C01C,C021,C020,C01D), C00T(C01P,C01T,C01Y,C01F,C00N)
;
_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
Al02 Al 0.35398(4) 0.37570(4) 0.71834(2) 0.03537(11) Uani 1 1 d D . . . .
O003 O 0.29957(10) 0.21372(9) 0.72742(5) 0.0349(2) Uani 1 1 d . . . . .
O004 O 0.52042(10) 0.28826(10) 0.82523(5) 0.0366(2) Uani 1 1 d D . . . .
H004 H 0.5813(12) 0.3532(12) 0.8183(10) 0.055 Uiso 1 1 d DR . . . .
O005 O 0.41013(10) 0.42149(9) 0.80775(5) 0.0342(2) Uani 1 1 d . . . . .
O0AA O 0.50211(10) 0.37566(10) 0.69674(5) 0.0376(2) Uani 1 1 d D . . . .
H0AA H 0.5239(15) 0.3206(13) 0.7016(10) 0.056 Uiso 1 1 d DR . . . .
N007 N 0.35854(13) 0.33924(13) 0.90734(6) 0.0393(3) Uani 1 1 d . . . . .
N008 N 0.71531(14) 0.49165(13) 0.80292(7) 0.0443(3) Uani 1 1 d . . . . .
N009 N 0.32325(13) 0.09585(13) 0.83047(7) 0.0407(3) Uani 1 1 d . . . . .
N00A N 0.08416(13) 0.12147(14) 0.74144(7) 0.0430(3) Uani 1 1 d . . . . .
N00B N 0.15252(13) 0.18632(13) 0.80389(6) 0.0404(3) Uani 1 1 d . . . . .
N00C N 0.24599(14) 0.47744(14) 0.80968(7) 0.0437(3) Uani 1 1 d . . . . .
N00D N 0.43811(14) 0.53976(13) 0.69873(7) 0.0430(3) Uani 1 1 d . . . . .
N00E N 0.21391(14) 0.41479(14) 0.74587(7) 0.0438(3) Uani 1 1 d . . . . .
N00F N 0.35658(14) 0.44846(13) 0.91105(6) 0.0411(3) Uani 1 1 d . . . . .
N00G N 0.72505(14) 0.54439(13) 0.75230(7) 0.0445(3) Uani 1 1 d . . . . .
N00H N 0.55667(15) 0.57596(13) 0.68536(7) 0.0455(3) Uani 1 1 d . . . . .
N00I N 0.42633(13) 0.07791(13) 0.82861(7) 0.0423(3) Uani 1 1 d . . . . .
N00J N 0.58601(13) 0.15472(13) 0.75808(7) 0.0413(3) Uani 1 1 d . . . . .
N00K N 0.57629(14) 0.20608(13) 0.70848(7) 0.0449(3) Uani 1 1 d . . . . .
N00L N 0.22706(14) 0.28362(13) 0.63304(7) 0.0438(3) Uani 1 1 d . . . . .
N00M N 0.13955(14) 0.16522(14) 0.63280(7) 0.0451(3) Uani 1 1 d . . . . .
C00O C 0.66412(13) 0.45909(13) 0.62437(5) 0.0487(4) Uani 1 1 d . . . . .
C017 C 0.76818(13) 0.43745(15) 0.62741(6) 0.0636(5) Uani 1 1 d G . . . .
H017 H 0.816005 0.446921 0.667483 0.076 Uiso 1 1 calc R . . . .
C01Z C 0.80075(15) 0.40167(17) 0.57055(9) 0.0883(8) Uani 1 1 d G . . . .
H01Z H 0.870371 0.387200 0.572583 0.106 Uiso 1 1 calc R . . . .
C023 C 0.7293(2) 0.38752(18) 0.51065(7) 0.1038(11) Uani 1 1 d G . . . .
H023 H 0.751061 0.363585 0.472609 0.125 Uiso 1 1 calc R . . . .
C024 C 0.62521(19) 0.4092(2) 0.50761(5) 0.1070(11) Uani 1 1 d G . . . .
H024 H 0.577384 0.399690 0.467535 0.128 Uiso 1 1 calc R . . . .
C01X C 0.59264(14) 0.44494(18) 0.56447(7) 0.0808(7) Uani 1 1 d G . . . .
H01X H 0.523016 0.459412 0.562435 0.097 Uiso 1 1 calc R . . . .
C00P C 0.48700(10) 0.65318(8) 0.87160(6) 0.0424(4) Uani 1 1 d . . . . .
C00W C 0.60309(12) 0.69357(10) 0.85218(6) 0.0535(4) Uani 1 1 d G . . . .
H00W H 0.618968 0.635641 0.827029 0.064 Uiso 1 1 calc R . . . .
C01L C 0.69544(11) 0.82054(11) 0.87035(8) 0.0709(6) Uani 1 1 d G . . . .
H01L H 0.773113 0.847560 0.857358 0.085 Uiso 1 1 calc R . . . .
C01M C 0.67171(13) 0.90712(8) 0.90794(8) 0.0699(6) Uani 1 1 d G . . . .
H01M H 0.733498 0.992074 0.920096 0.084 Uiso 1 1 calc R . . . .
C01K C 0.55562(14) 0.86674(10) 0.92736(7) 0.0650(6) Uani 1 1 d G . . . .
H01K H 0.539738 0.924669 0.952505 0.078 Uiso 1 1 calc R . . . .
C012 C 0.46326(11) 0.73977(11) 0.90918(6) 0.0572(5) Uani 1 1 d G . . . .
H012 H 0.385592 0.712750 0.922176 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.34092(18) 0.31106(19) 0.96367(8) 0.0492(4) Uani 1 1 d . . . . .
H00Q H 0.338335 0.240907 0.974154 0.059 Uiso 1 1 calc R . . . .
C00R C 0.14725(11) -0.02490(8) 0.66643(6) 0.0439(4) Uani 1 1 d . . . . .
C011 C 0.02323(9) -0.12894(11) 0.64631(7) 0.0580(5) Uani 1 1 d G . . . .
H011 H -0.048518 -0.118723 0.647951 0.070 Uiso 1 1 calc R . . . .
C01C C 0.00643(11) -0.24825(9) 0.62374(8) 0.0713(6) Uani 1 1 d G . . . .
H01C H -0.076547 -0.317865 0.610281 0.086 Uiso 1 1 calc R . . . .
C021 C 0.11367(15) -0.26352(9) 0.62130(9) 0.0823(7) Uani 1 1 d G . . . .
H021 H 0.102430 -0.343352 0.606196 0.099 Uiso 1 1 calc R . . . .
C020 C 0.23769(13) -0.15948(13) 0.64142(9) 0.0836(8) Uani 1 1 d G . . . .
H020 H 0.309437 -0.169697 0.639780 0.100 Uiso 1 1 calc R . . . .
C01D C 0.25449(9) -0.04017(10) 0.66399(7) 0.0605(5) Uani 1 1 d G . . . .
H01D H 0.337469 0.029446 0.677450 0.073 Uiso 1 1 calc R . . . .
C00S C 0.82562(18) 0.56677(18) 0.84757(9) 0.0533(4) Uani 1 1 d . . . . .
H00S H 0.845358 0.552880 0.887504 0.064 Uiso 1 1 calc R . . . .
C00T C 0.65324(10) 0.19788(12) 0.94278(6) 0.0525(4) Uani 1 1 d . . . . .
H00T H 0.568632 0.155058 0.947409 0.063 Uiso 1 1 calc R . . . .
C01P C 0.75653(15) 0.23298(15) 0.99412(5) 0.0694(6) Uani 1 1 d G . . . .
H01P H 0.741023 0.213650 1.033112 0.083 Uiso 1 1 calc R . . . .
C01T C 0.88299(12) 0.29699(15) 0.98720(6) 0.0792(7) Uani 1 1 d G . . . .
H01T H 0.952097 0.320475 1.021555 0.095 Uiso 1 1 calc R . . . .
C01Y C 0.90617(8) 0.32589(14) 0.92893(7) 0.0776(7) Uani 1 1 d G . . . .
H01Y H 0.990783 0.368709 0.924296 0.093 Uiso 1 1 calc R . . . .
C01F C 0.80289(11) 0.29078(13) 0.87758(6) 0.0589(5) Uani 1 1 d G . . . .
H01F H 0.818395 0.310117 0.838592 0.071 Uiso 1 1 calc R . . . .
C00N C 0.67642(9) 0.22678(11) 0.88450(5) 0.0425(4) Uani 1 1 d G . . . .
C00U C 0.6116(2) 0.15365(18) 0.66106(10) 0.0539(4) Uani 1 1 d . . . . .
H00U H 0.615231 0.172550 0.621181 0.065 Uiso 1 1 calc R . . . .
C00V C 0.3379(2) 0.48603(19) 0.96915(8) 0.0522(4) Uani 1 1 d . . . . .
H00V H 0.332968 0.558182 0.983655 0.063 Uiso 1 1 calc R . . . .
C00X C 0.22409(19) -0.01370(18) 0.83150(11) 0.0562(5) Uani 1 1 d . . . . .
H00X H 0.141216 -0.027932 0.832895 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.06615(18) 0.1762(2) 0.83934(10) 0.0552(5) Uani 1 1 d . . . . .
H00Y H 0.086502 0.211778 0.883889 0.066 Uiso 1 1 calc R . . . .
C00Z C 0.1855(2) 0.3045(2) 0.57831(9) 0.0574(5) Uani 1 1 d . . . . .
H00Z H 0.227822 0.378671 0.566153 0.069 Uiso 1 1 calc R . . . .
C010 C 0.3271(2) 0.4008(2) 1.00396(9) 0.0572(5) Uani 1 1 d . . . . .
H010 H 0.313472 0.403227 1.045701 0.069 Uiso 1 1 calc R . . . .
C013 C 0.6009(2) 0.68763(19) 0.67271(11) 0.0624(5) Uani 1 1 d . . . . .
H013 H 0.679651 0.732216 0.662054 0.075 Uiso 1 1 calc R . . . .
C014 C 0.6253(2) 0.07111(19) 0.74059(10) 0.0570(5) Uani 1 1 d . . . . .
H014 H 0.638670 0.023760 0.766364 0.068 Uiso 1 1 calc R . . . .
C015 C 0.6423(2) 0.0673(2) 0.67877(10) 0.0615(5) Uani 1 1 d . . . . .
H015 H 0.668548 0.017845 0.654118 0.074 Uiso 1 1 calc R . . . .
C016 C 0.9074(2) 0.6683(2) 0.82703(11) 0.0643(5) Uani 1 1 d . . . . .
H016 H 0.989356 0.733979 0.849477 0.077 Uiso 1 1 calc R . . . .
C018 C 0.4114(2) 0.63153(18) 0.69437(9) 0.0546(5) Uani 1 1 d . . . . .
H018 H 0.336370 0.631467 0.701391 0.065 Uiso 1 1 calc R . . . .
C019 C -0.04201(18) 0.0726(2) 0.73918(11) 0.0634(5) Uani 1 1 d . . . . .
H019 H -0.108779 0.023962 0.702076 0.076 Uiso 1 1 calc R . . . .
C01A C 0.1530(2) 0.5028(2) 0.82228(11) 0.0644(6) Uani 1 1 d . . . . .
H01A H 0.152730 0.545049 0.862483 0.077 Uiso 1 1 calc R . . . .
C01B C 0.1002(2) 0.4022(2) 0.71996(10) 0.0616(5) Uani 1 1 d . . . . .
H01B H 0.055456 0.362311 0.676714 0.074 Uiso 1 1 calc R . . . .
C01E C 0.3903(2) -0.04102(18) 0.82845(11) 0.0599(5) Uani 1 1 d . . . . .
H01E H 0.443721 -0.076275 0.827342 0.072 Uiso 1 1 calc R . . . .
C01G C 0.8408(2) 0.65059(19) 0.76657(11) 0.0618(5) Uani 1 1 d . . . . .
H01G H 0.870417 0.703141 0.739526 0.074 Uiso 1 1 calc R . . . .
C01H C 0.0457(2) 0.1140(2) 0.57848(9) 0.0624(5) Uani 1 1 d . . . . .
H01H H -0.025237 0.033100 0.566769 0.075 Uiso 1 1 calc R . . . .
B01I B 0.55601(17) 0.19098(17) 0.82485(9) 0.0376(4) Uani 1 1 d D . . . .
B01J B 0.38062(18) 0.50311(18) 0.84972(9) 0.0383(4) Uani 1 1 d . . . . .
B01N B 0.17120(17) 0.11664(18) 0.69257(9) 0.0389(4) Uani 1 1 d . . . . .
C01O C 0.5116(2) 0.72595(19) 0.67794(11) 0.0654(6) Uani 1 1 d . . . . .
H01O H 0.517412 0.800075 0.671721 0.078 Uiso 1 1 calc R . . . .
B01Q B 0.61365(19) 0.48593(18) 0.68935(9) 0.0415(4) Uani 1 1 d D . . . .
C01R C 0.0710(2) 0.2002(2) 0.54260(10) 0.0693(6) Uani 1 1 d . . . . .
H01R H 0.021481 0.190065 0.502903 0.083 Uiso 1 1 calc R . . . .
C01S C 0.2623(2) -0.1025(2) 0.83020(13) 0.0678(6) Uani 1 1 d . . . . .
H01S H 0.212181 -0.185845 0.830444 0.081 Uiso 1 1 calc R . . . .
N01U N 0.2699(2) 0.1294(3) 0.42431(13) 0.0985(8) Uani 1 1 d . . . . .
C01V C 0.0580(2) 0.4565(3) 0.76628(12) 0.0763(7) Uani 1 1 d . . . . .
H01V H -0.017899 0.460754 0.760749 0.092 Uiso 1 1 calc R . . . .
C01W C -0.0572(2) 0.1056(3) 0.80052(11) 0.0738(7) Uani 1 1 d . . . . .
H01W H -0.134583 0.084663 0.813149 0.089 Uiso 1 1 calc R . . . .
C022 C 0.3044(3) 0.1207(3) 0.47208(14) 0.0833(7) Uani 1 1 d . . . . .
C025 C 0.3453(5) 0.1067(5) 0.53491(18) 0.1485(17) Uani 1 1 d . . . . .
H02A H 0.383568 0.054049 0.529487 0.223 Uiso 1 1 d R . . . .
H02B H 0.272248 0.069289 0.553617 0.223 Uiso 1 1 d R . . . .
H02C H 0.408208 0.187869 0.563177 0.223 Uiso 1 1 d R . . . .
Al1 Al 0.34944(4) 0.25822(4) 0.81776(2) 0.03360(11) Uani 1 1 d D . . . .


_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
Al02 O003 1.8698(11) . ?
Al02 O005 1.8468(11) . ?
Al02 O0AA 1.8903(12) . ?
Al02 N00D 1.9699(14) . ?
Al02 N00E 2.0762(14) . ?
Al02 N00L 1.9847(15) . ?
O003 B01N 1.435(2) . ?
O003 Al1 1.8607(11) . ?
O004 B01I 1.461(2) . ?
O004 Al1 1.8846(11) . ?
O005 B01J 1.436(2) . ?
O005 Al1 1.8825(11) . ?
O0AA B01Q 1.459(2) . ?
N007 N00F 1.3620(19) . ?
N007 C00Q 1.335(2) . ?
N007 Al1 1.9743(14) . ?
N008 N00G 1.359(2) . ?
N008 C00S 1.328(2) . ?
N009 N00I 1.3581(18) . ?
N009 C00X 1.338(2) . ?
N009 Al1 1.9762(14) . ?
N00A N00B 1.3624(19) . ?
N00A C019 1.333(2) . ?
N00A B01N 1.582(2) . ?
N00B C00Y 1.333(2) . ?
N00B Al1 2.0570(14) . ?
N00C N00E 1.3604(19) . ?
N00C C01A 1.337(2) . ?
N00C B01J 1.590(2) . ?
N00D N00H 1.363(2) . ?
N00D C018 1.339(2) . ?
N00E C01B 1.333(2) . ?
N00F C00V 1.338(2) . ?
N00F B01J 1.588(2) . ?
N00G C01G 1.349(2) . ?
N00G B01Q 1.564(2) . ?
N00H C013 1.335(2) . ?
N00H B01Q 1.571(2) . ?
N00I C01E 1.338(2) . ?
N00I B01I 1.565(2) . ?
N00J N00K 1.3583(19) . ?
N00J C014 1.346(2) . ?
N00J B01I 1.563(2) . ?
N00K C00U 1.332(2) . ?
N00L N00M 1.356(2) . ?
N00L C00Z 1.337(2) . ?
N00M C01H 1.335(2) . ?
N00M B01N 1.593(2) . ?
C00O C017 1.3900 . ?
C00O C01X 1.3900 . ?
C00O B01Q 1.631(2) . ?
C017 C01Z 1.3900 . ?
C01Z C023 1.3900 . ?
C023 C024 1.3900 . ?
C024 C01X 1.3900 . ?
C00P C00W 1.3900 . ?
C00P C012 1.3900 . ?
C00P B01J 1.635(2) . ?
C00W C01L 1.3900 . ?
C01L C01M 1.3900 . ?
C01M C01K 1.3900 . ?
C01K C012 1.3900 . ?
C00Q C010 1.376(3) . ?
C00R C011 1.3900 . ?
C00R C01D 1.3900 . ?
C00R B01N 1.629(2) . ?
C011 C01C 1.3900 . ?
C01C C021 1.3900 . ?
C021 C020 1.3900 . ?
C020 C01D 1.3900 . ?
C00S C016 1.384(3) . ?
C00T C01P 1.3900 . ?
C00T C00N 1.3900 . ?
C01P C01T 1.3900 . ?
C01T C01Y 1.3900 . ?
C01Y C01F 1.3900 . ?
C01F C00N 1.3900 . ?
C00N B01I 1.634(2) . ?
C00U C015 1.387(3) . ?
C00V C010 1.374(3) . ?
C00X C01S 1.379(3) . ?
C00Y C01W 1.373(3) . ?
C00Z C01R 1.376(3) . ?
C013 C01O 1.368(3) . ?
C014 C015 1.366(3) . ?
C016 C01G 1.362(3) . ?
C018 C01O 1.376(3) . ?
C019 C01W 1.371(3) . ?
C01A C01V 1.373(3) . ?
C01B C01V 1.382(3) . ?
C01E C01S 1.370(3) . ?
C01H C01R 1.376(3) . ?
N01U C022 1.102(3) . ?
C022 C025 1.448(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Al02 O0AA 87.23(5) . . ?
O003 Al02 N00D 167.23(6) . . ?
O003 Al02 N00E 103.68(6) . . ?
O003 Al02 N00L 83.06(5) . . ?
O005 Al02 O003 83.37(5) . . ?
O005 Al02 O0AA 98.30(5) . . ?
O005 Al02 N00D 101.62(6) . . ?
O005 Al02 N00E 79.47(5) . . ?
O005 Al02 N00L 156.19(6) . . ?
O0AA Al02 N00D 80.45(5) . . ?
O0AA Al02 N00E 168.43(6) . . ?
O0AA Al02 N00L 100.50(6) . . ?
N00D Al02 N00E 88.85(6) . . ?
N00D Al02 N00L 95.82(6) . . ?
N00L Al02 N00E 84.85(6) . . ?
B01N O003 Al02 117.61(10) . . ?
B01N O003 Al1 121.60(9) . . ?
Al1 O003 Al02 96.92(5) . . ?
B01I O004 Al1 123.72(10) . . ?
Al02 O005 Al1 96.96(5) . . ?
B01J O005 Al02 122.45(9) . . ?
B01J O005 Al1 117.17(10) . . ?
B01Q O0AA Al02 123.91(10) . . ?
N00F N007 Al1 111.66(9) . . ?
C00Q N007 N00F 107.00(14) . . ?
C00Q N007 Al1 139.67(13) . . ?
C00S N008 N00G 105.97(15) . . ?
N00I N009 Al1 115.08(10) . . ?
C00X N009 N00I 106.67(14) . . ?
C00X N009 Al1 137.40(12) . . ?
N00B N00A B01N 113.95(12) . . ?
C019 N00A N00B 108.96(15) . . ?
C019 N00A B01N 136.96(16) . . ?
N00A N00B Al1 114.33(10) . . ?
C00Y N00B N00A 106.81(14) . . ?
C00Y N00B Al1 138.68(13) . . ?
N00E N00C B01J 114.54(12) . . ?
C01A N00C N00E 109.22(15) . . ?
C01A N00C B01J 136.23(15) . . ?
N00H N00D Al02 115.73(10) . . ?
C018 N00D Al02 137.46(14) . . ?
C018 N00D N00H 106.81(15) . . ?
N00C N00E Al02 113.45(10) . . ?
C01B N00E Al02 139.93(13) . . ?
C01B N00E N00C 106.55(14) . . ?
N007 N00F B01J 115.96(12) . . ?
C00V N00F N007 108.76(14) . . ?
C00V N00F B01J 135.24(15) . . ?
N008 N00G B01Q 122.54(13) . . ?
C01G N00G N008 109.33(15) . . ?
C01G N00G B01Q 128.12(15) . . ?
N00D N00H B01Q 117.28(13) . . ?
C013 N00H N00D 108.92(15) . . ?
C013 N00H B01Q 133.78(16) . . ?
N009 N00I B01I 117.69(12) . . ?
C01E N00I N009 109.05(14) . . ?
C01E N00I B01I 133.22(14) . . ?
N00K N00J B01I 123.56(13) . . ?
C014 N00J N00K 109.75(14) . . ?
C014 N00J B01I 126.69(15) . . ?
C00U N00K N00J 105.77(14) . . ?
N00M N00L Al02 111.30(10) . . ?
C00Z N00L Al02 140.51(14) . . ?
C00Z N00L N00M 107.11(15) . . ?
N00L N00M B01N 116.39(13) . . ?
C01H N00M N00L 108.95(15) . . ?
C01H N00M B01N 134.60(16) . . ?
C017 C00O C01X 120.0 . . ?
C017 C00O B01Q 121.06(11) . . ?
C01X C00O B01Q 118.60(11) . . ?
C01Z C017 C00O 120.0 . . ?
C017 C01Z C023 120.0 . . ?
C01Z C023 C024 120.0 . . ?
C01X C024 C023 120.0 . . ?
C024 C01X C00O 120.0 . . ?
C00W C00P C012 120.0 . . ?
C00W C00P B01J 118.82(9) . . ?
C012 C00P B01J 121.18(9) . . ?
C00P C00W C01L 120.0 . . ?
C01M C01L C00W 120.0 . . ?
C01K C01M C01L 120.0 . . ?
C01M C01K C012 120.0 . . ?
C01K C012 C00P 120.0 . . ?
N007 C00Q C010 110.18(16) . . ?
C011 C00R C01D 120.0 . . ?
C011 C00R B01N 121.59(9) . . ?
C01D C00R B01N 118.41(10) . . ?
C01C C011 C00R 120.0 . . ?
C011 C01C C021 120.0 . . ?
C020 C021 C01C 120.0 . . ?
C01D C020 C021 120.0 . . ?
C020 C01D C00R 120.0 . . ?
N008 C00S C016 111.29(18) . . ?
C01P C00T C00N 120.0 . . ?
C01T C01P C00T 120.0 . . ?
C01P C01T C01Y 120.0 . . ?
C01F C01Y C01T 120.0 . . ?
C00N C01F C01Y 120.0 . . ?
C00T C00N B01I 120.39(9) . . ?
C01F C00N C00T 120.0 . . ?
C01F C00N B01I 119.56(9) . . ?
N00K C00U C015 111.29(17) . . ?
N00F C00V C010 109.00(17) . . ?
N009 C00X C01S 110.31(17) . . ?
N00B C00Y C01W 110.10(18) . . ?
N00L C00Z C01R 110.02(18) . . ?
C00V C010 C00Q 105.06(16) . . ?
N00H C013 C01O 109.02(19) . . ?
N00J C014 C015 108.77(17) . . ?
C014 C015 C00U 104.42(17) . . ?
C01G C016 C00S 104.53(18) . . ?
N00D C018 C01O 109.84(19) . . ?
N00A C019 C01W 108.82(18) . . ?
N00C C01A C01V 108.99(18) . . ?
N00E C01B C01V 110.59(18) . . ?
N00I C01E C01S 109.10(17) . . ?
N00G C01G C016 108.88(18) . . ?
N00M C01H C01R 108.99(19) . . ?
O004 B01I N00I 101.64(12) . . ?
O004 B01I N00J 109.73(13) . . ?
O004 B01I C00N 114.79(13) . . ?
N00I B01I C00N 111.93(12) . . ?
N00J B01I N00I 108.13(13) . . ?
N00J B01I C00N 110.17(12) . . ?
O005 B01J N00C 103.35(13) . . ?
O005 B01J N00F 104.79(12) . . ?
O005 B01J C00P 117.29(13) . . ?
N00C B01J C00P 110.89(12) . . ?
N00F B01J N00C 108.58(13) . . ?
N00F B01J C00P 111.30(13) . . ?
O003 B01N N00A 103.74(13) . . ?
O003 B01N N00M 104.13(13) . . ?
O003 B01N C00R 117.77(13) . . ?
N00A B01N N00M 109.25(13) . . ?
N00A B01N C00R 111.47(13) . . ?
N00M B01N C00R 109.95(13) . . ?
C013 C01O C018 105.40(17) . . ?
O0AA B01Q N00G 109.46(13) . . ?
O0AA B01Q N00H 101.03(13) . . ?
O0AA B01Q C00O 113.97(14) . . ?
N00G B01Q N00H 109.16(14) . . ?
N00G B01Q C00O 111.48(14) . . ?
N00H B01Q C00O 111.21(13) . . ?
C00Z C01R C01H 104.94(17) . . ?
C01E C01S C00X 104.86(17) . . ?
C01A C01V C01B 104.64(18) . . ?
C019 C01W C00Y 105.31(17) . . ?
N01U C022 C025 178.1(4) . . ?
O003 Al1 O004 97.63(5) . . ?
O003 Al1 O005 82.65(5) . . ?
O003 Al1 N007 155.88(5) . . ?
O003 Al1 N009 99.27(6) . . ?
O003 Al1 N00B 79.39(5) . . ?
O004 Al1 N007 101.07(6) . . ?
O004 Al1 N009 80.72(5) . . ?
O004 Al1 N00B 167.92(6) . . ?
O005 Al1 O004 87.56(5) . . ?
O005 Al1 N007 83.07(5) . . ?
O005 Al1 N009 168.27(6) . . ?
O005 Al1 N00B 103.55(5) . . ?
N007 Al1 N009 98.66(6) . . ?
N007 Al1 N00B 85.20(6) . . ?
N009 Al1 N00B 88.17(6) . . ?

_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 0.000 114.2 18.5 ?
2 0.000 0.500 0.500 21.4 0.0 ?
3 0.500 0.000 0.500 85.0 1.1 ?

_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 2.388
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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-126-3
_database_code_depnum_ccdc_archive 'CCDC 2234658'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 Al2 B4 Cl4 N16 O4'
_chemical_formula_sum            'C48 H41 Al2 B4 Cl4 N16 O4'
_chemical_formula_weight         1144.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C O N B Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7060(2)
_cell_length_b                   19.7341(3)
_cell_length_c                   24.0968(3)
_cell_angle_alpha                107.4400(10)
_cell_angle_beta                 90.4670(10)
_cell_angle_gamma                90.8220(10)
_cell_volume                     5309.65(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33494
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.4760
_cell_measurement_theta_min      2.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60872
_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            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66642
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.733
_diffrn_reflns_theta_min         2.041
_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 0.986
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  93.00   0.50    0.08    --   73.53  38.00-150.00   64
  2  ω    101.00 146.00   0.50    0.08    --   73.53  38.00-150.00   90
  3  ω     68.00 135.00   0.50    0.08    --   73.53  44.00-101.00  134
  4  ω    -14.00  12.00   0.50    0.05    --   -0.62 -38.00   0.00   52
  5  ω    -74.00 -32.00   0.50    0.05    --   -0.62 -38.00   0.00   84
  6  ω    -73.00  10.00   0.50    0.05    --   -0.62 -44.00 107.00  166
  7  ω    -93.00 -20.00   0.50    0.08    --  -74.78 125.00   0.00  146
  8  ω   -146.00 -74.00   0.50    0.08    --  -74.78 -44.00 107.00  144
  9  ω   -119.00 -88.00   0.50    0.08    --  -74.78 -99.00  90.00   62
 10  ω   -145.00 -79.00   0.50    0.08    --  -74.78-125.00  30.00  132
 11  ω   -143.00 -88.00   0.50    0.08    --  -74.78 -99.00-150.00  110
 12  ω   -135.00-109.00   0.50    0.08    --  -74.78 -99.00-180.00   52
 13  ω   -142.00-116.00   0.50    0.08    --  -74.78 -38.00 -90.00   52
 14  ω   -110.00 -79.00   0.50    0.08    --  -74.78 -38.00 -90.00   62
 15  ω    -63.00 -33.00   0.50    0.08    --  -74.78  77.00 -60.00   60
 16  ω    -76.00  -2.00   0.50    0.08    --  -74.78  44.00-101.00  148
 17  ω    -90.00 -64.00   0.50    0.08    --  -74.78  77.00 -60.00   52
 18  ω     41.00  71.00   0.50    0.05    --   -0.62  44.00-101.00   60
 19  ω    -98.00 -24.00   0.50    0.08    --  -74.78  77.00  30.00  148
 20  ω    -88.00 -16.00   0.50    0.08    --  -74.78  57.00  30.00  144
 21  ω    -89.00 -11.00   0.50    0.08    --  -74.78  57.00 -30.00  156
 22  ω    -11.00  20.00   0.50    0.05    --   -0.62  44.00-101.00   62
 23  ω     20.00 104.00   0.50    0.08    --   73.53-125.00-120.00  168
 24  ω     82.00 111.00   0.50    0.08    --   73.53-125.00 -90.00   58
 25  ω     30.00 111.00   0.50    0.08    --   73.53-125.00 120.00  162
 26  ω      6.00 106.00   0.50    0.08    --   73.53 -99.00 120.00  200
 27  ω      1.00  37.00   0.50    0.08    --   73.53 -44.00 107.00   72
;
_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      -0.0856536000
_diffrn_orient_matrix_UB_12      0.0355887000
_diffrn_orient_matrix_UB_13      0.0317092000
_diffrn_orient_matrix_UB_21      -0.0480824000
_diffrn_orient_matrix_UB_22      -0.0614698000
_diffrn_orient_matrix_UB_23      0.0013365000
_diffrn_orient_matrix_UB_31      0.0586879000
_diffrn_orient_matrix_UB_32      0.0040197000
_diffrn_orient_matrix_UB_33      0.0488563000
_diffrn_oxdiff_digest_frames     
;
01f054c245b2a9ac3099220f3121e6883702840e466
;
_diffrn_oxdiff_digest_hkl        
;
018dbc995f7850c496c7a6f3315028150efc7a
;
_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                16467
_reflns_number_total             23305
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         23305
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0952P)²+17.1822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O00D-H00D
 0.85 with sigma of 0.01
 O00H-H00H
 0.85 with sigma of 0.01
 O00I-H00I
 0.85 with sigma of 0.01
 O00K-H00K
 0.85 with sigma of 0.01
 C046-Cl1A
 1.7 with sigma of 0.01
 B03U-H00D
 1.934878 with sigma of 0.02
 Al03-H00D
 2.505824 with sigma of 0.02
 B03K-H00H
 1.92534 with sigma of 0.02
 Al01-H00H
 2.498257 with sigma of 0.02
 B03V-H00I
 1.919376 with sigma of 0.02
 Al04-H00I
 2.528894 with sigma of 0.02
 B03Q-H00K
 1.917045 with sigma of 0.02
 Al02-H00K
 2.481113 with sigma of 0.02
3. Others
 Fixed Sof: Cl0B(0.75) Cl00(0.7) Cl1(0.3) Cl1A(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01R(H01R),
 C01T(H01T), C01U(H01U), C01V(H01V), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02L(H02L),
 C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C036(H036),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C),
 C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03J(H03J), C03L(H03L),
 C03M(H03M), C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T), C03W(H03W),
 C03X(H03X), C03Y(H03Y), C040(H040), C041(H041), C043(H043), C044(H044),
 C045(H045), C047(H047), C048(H048), C049(H049), C04B(H04B), C04D(H04D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.26807(11) 0.59909(7) 0.79924(5) 0.0345(3) Uani 1 1 d D . . . .
Al02 Al 0.22961(11) 0.10286(7) 0.80247(5) 0.0343(3) Uani 1 1 d D . . . .
Al03 Al 0.27365(11) 0.16558(7) 0.71496(5) 0.0347(3) Uani 1 1 d D . . . .
Al04 Al 0.21917(11) 0.66816(7) 0.71614(5) 0.0358(3) Uani 1 1 d D . . . .
Cl05 Cl 0.64701(15) 0.42020(8) 0.92862(7) 0.0686(4) Uani 1 1 d . . . . .
Cl06 Cl -0.13379(16) -0.07822(8) 0.93488(7) 0.0742(4) Uani 1 1 d . . . . .
Cl07 Cl -0.04303(17) 0.37331(12) 0.94526(9) 0.0998(7) Uani 1 1 d . . . . .
Cl08 Cl 0.55468(17) 0.86693(12) 0.94799(9) 0.0966(6) Uani 1 1 d . . . . .
Cl09 Cl -0.32739(19) 0.28615(17) 0.64450(15) 0.1370(11) Uani 1 1 d . . . . .
Cl0A Cl 0.83424(18) 0.77529(18) 0.63748(16) 0.1499(13) Uani 1 1 d . . . . .
Cl0B Cl 0.4197(3) 0.32689(14) 0.55133(12) 0.1027(9) Uani 0.75 1 d . . P A 1
Cl00 Cl 0.3640(3) -0.0901(2) 0.46620(10) 0.1138(12) Uani 0.7 1 d . . P B 2
O00D O 0.1188(3) 0.18101(17) 0.70056(12) 0.0385(7) Uani 1 1 d D . . . .
H00D H 0.0660(14) 0.191(3) 0.7259(7) 0.058 Uiso 1 1 d DR . . . .
O00E O 0.2542(2) 0.69201(15) 0.79550(12) 0.0345(6) Uani 1 1 d . . . . .
O00F O 0.2501(2) 0.07600(15) 0.72206(12) 0.0346(6) Uani 1 1 d . . . . .
O00G O 0.2437(2) 0.19385(15) 0.79485(11) 0.0340(6) Uani 1 1 d . . . . .
O00H O 0.4244(2) 0.58746(17) 0.78272(13) 0.0385(7) Uani 1 1 d D . . . .
H00H H 0.4534(17) 0.577(3) 0.7489(5) 0.058 Uiso 1 1 d DR . . . .
O00I O 0.3732(3) 0.68695(17) 0.70173(12) 0.0395(7) Uani 1 1 d D . . . .
H00I H 0.4282(15) 0.699(3) 0.7263(7) 0.059 Uiso 1 1 d DR . . . .
O00J O 0.2418(2) 0.57652(15) 0.71896(12) 0.0354(6) Uani 1 1 d . . . . .
O00K O 0.0724(3) 0.08908(16) 0.78738(12) 0.0378(6) Uani 1 1 d D . . . .
H00K H 0.0410(16) 0.075(3) 0.7538(6) 0.057 Uiso 1 1 d DR . . . .
N00L N 0.0602(4) 0.1444(2) 0.88793(17) 0.0451(9) Uani 1 1 d . . . . .
N00M N 0.1098(3) 0.6234(2) 0.83499(17) 0.0419(8) Uani 1 1 d . . . . .
N00N N 0.0516(3) 0.6301(2) 0.71086(17) 0.0440(9) Uani 1 1 d . . . . .
N00O N 0.1515(3) 0.7634(2) 0.73823(17) 0.0429(9) Uani 1 1 d . . . . .
N00P N 0.1736(3) 0.1310(2) 0.88356(16) 0.0432(9) Uani 1 1 d . . . . .
N00Q N 0.3713(3) 0.2879(2) 0.79061(17) 0.0432(9) Uani 1 1 d . . . . .
N00R N 0.2188(3) 0.4990(2) 0.78637(16) 0.0410(8) Uani 1 1 d . . . . .
N00S N 0.4452(3) 0.0574(2) 0.69662(17) 0.0436(9) Uani 1 1 d . . . . .
N00T N 0.0452(3) 0.5577(2) 0.69397(17) 0.0448(9) Uani 1 1 d . . . . .
N00U N 0.0856(3) 0.6935(2) 0.85005(16) 0.0426(9) Uani 1 1 d . . . . .
N00V N -0.0800(3) 0.1770(2) 0.81872(19) 0.0463(9) Uani 1 1 d . . . . .
N00W N 0.2086(4) 0.6548(2) 0.63180(17) 0.0475(10) Uani 1 1 d . . . . .
N00X N 0.3305(3) -0.0246(2) 0.74218(16) 0.0426(9) Uani 1 1 d . . . . .
N00Y N 0.1610(3) 0.4725(2) 0.73517(16) 0.0429(9) Uani 1 1 d . . . . .
N00Z N 0.4442(3) 0.6385(2) 0.88381(17) 0.0444(9) Uani 1 1 d . . . . .
N010 N 0.3434(3) 0.2610(2) 0.73298(16) 0.0415(8) Uani 1 1 d . . . . .
N011 N 0.4168(3) 0.2006(2) 0.84889(16) 0.0414(8) Uani 1 1 d . . . . .
N012 N 0.4407(3) 0.1292(2) 0.71053(17) 0.0432(9) Uani 1 1 d . . . . .
N013 N -0.0408(3) 0.2126(2) 0.78206(17) 0.0448(9) Uani 1 1 d . . . . .
N014 N 0.2766(3) 0.0038(2) 0.79329(16) 0.0403(8) Uani 1 1 d . . . . .
N015 N 0.3293(3) 0.6240(2) 0.87951(16) 0.0433(9) Uani 1 1 d . . . . .
N016 N 0.1273(3) 0.7862(2) 0.79578(17) 0.0433(9) Uani 1 1 d . . . . .
N017 N 0.3902(3) 0.1302(2) 0.83677(16) 0.0410(8) Uani 1 1 d . . . . .
N018 N 0.5820(3) 0.6753(2) 0.81561(19) 0.0472(9) Uani 1 1 d . . . . .
N019 N -0.0168(4) 0.0549(2) 0.68069(18) 0.0506(10) Uani 1 1 d . . . . .
N01A N 0.2773(3) 0.1455(2) 0.62939(16) 0.0462(9) Uani 1 1 d . . . . .
N01B N 0.5397(3) 0.7146(2) 0.78226(17) 0.0453(9) Uani 1 1 d . . . . .
N01C N -0.0075(4) 0.0860(2) 0.63749(18) 0.0514(10) Uani 1 1 d . . . . .
N01D N 0.5019(4) 0.5600(2) 0.67505(19) 0.0545(11) Uani 1 1 d . . . . .
N01E N 0.4849(4) 0.5928(2) 0.63314(18) 0.0561(11) Uani 1 1 d . . . . .
N01F N 0.3104(4) 0.6509(3) 0.60460(17) 0.0590(12) Uani 1 1 d . . . . .
N01G N 0.1727(4) 0.1348(3) 0.60293(17) 0.0555(11) Uani 1 1 d . . . . .
C01H C -0.1038(4) 0.0548(2) 0.8385(2) 0.0431(10) Uani 1 1 d . . . . .
C01I C 0.2672(4) 0.3024(3) 0.8883(2) 0.0448(11) Uani 1 1 d . . . . .
C01J C 0.2391(4) 0.7966(3) 0.8917(2) 0.0449(11) Uani 1 1 d . . . . .
C01K C 0.5886(4) 0.5147(3) 0.8721(2) 0.0455(11) Uani 1 1 d . . . . .
H01K H 0.526617 0.524478 0.897008 0.055 Uiso 1 1 calc R . . . .
C01L C 0.3571(4) 0.8063(3) 0.8965(2) 0.0450(11) Uani 1 1 d . . . . .
H01L H 0.403322 0.778426 0.867643 0.054 Uiso 1 1 calc R . . . .
C01M C 0.1497(4) 0.3115(3) 0.8936(2) 0.0456(11) Uani 1 1 d . . . . .
H01M H 0.100662 0.282333 0.865663 0.055 Uiso 1 1 calc R . . . .
C01N C 0.6028(4) 0.5516(2) 0.8316(2) 0.0440(10) Uani 1 1 d . . . . .
C01O C 0.0242(4) 0.5917(3) 0.8546(2) 0.0529(12) Uani 1 1 d . . . . .
H01O H 0.019048 0.543240 0.850138 0.064 Uiso 1 1 calc R . . . .
C01P C -0.0833(4) 0.0171(3) 0.8783(2) 0.0474(11) Uani 1 1 d . . . . .
H01P H -0.017864 0.026891 0.901709 0.057 Uiso 1 1 calc R . . . .
C01Q C -0.0090(4) 0.2123(3) 0.62398(19) 0.0432(10) Uani 1 1 d . . . . .
C01R C -0.1188(5) 0.2616(3) 0.7823(2) 0.0525(12) Uani 1 1 d . . . . .
H01R H -0.113951 0.293360 0.760587 0.063 Uiso 1 1 calc R . . . .
C01S C 0.5029(4) 0.7223(3) 0.6275(2) 0.0452(11) Uani 1 1 d . . . . .
C01T C 0.2885(5) 0.6467(3) 0.9337(2) 0.0542(13) Uani 1 1 d . . . . .
H01T H 0.212545 0.642839 0.943590 0.065 Uiso 1 1 calc R . . . .
C01U C 0.6191(5) 0.7637(3) 0.7837(2) 0.0541(12) Uani 1 1 d . . . . .
H01U H 0.612666 0.797745 0.764264 0.065 Uiso 1 1 calc R . . . .
C01V C 0.6201(5) 0.7230(3) 0.6364(2) 0.0547(13) Uani 1 1 d . . . . .
H01V H 0.652575 0.688008 0.649818 0.066 Uiso 1 1 calc R . . . .
C01W C 0.4064(5) 0.8569(3) 0.9435(2) 0.0581(14) Uani 1 1 d . . . . .
C01X C 0.6663(5) 0.4635(2) 0.8759(2) 0.0500(12) Uani 1 1 d . . . . .
C01Y C 0.1922(5) 0.4707(3) 0.6270(2) 0.0523(13) Uani 1 1 d . . . . .
C01Z C 0.0361(5) 0.1781(3) 0.9438(2) 0.0598(14) Uani 1 1 d . . . . .
H01Z H -0.035675 0.193153 0.958249 0.072 Uiso 1 1 calc R . . . .
C020 C 0.2052(5) 0.4509(3) 0.8154(2) 0.0522(12) Uani 1 1 d . . . . .
H020 H 0.235850 0.455477 0.852133 0.063 Uiso 1 1 calc R . . . .
C021 C 0.5537(5) 0.0380(3) 0.6866(3) 0.0612(15) Uani 1 1 d . . . . .
H021 H 0.579104 -0.008540 0.676296 0.073 Uiso 1 1 calc R . . . .
C022 C -0.1240(4) 0.2206(3) 0.6370(2) 0.0519(12) Uani 1 1 d . . . . .
H022 H -0.161030 0.189336 0.653310 0.062 Uiso 1 1 calc R . . . .
C023 C 0.3912(5) 0.3047(3) 0.7061(3) 0.0553(13) Uani 1 1 d . . . . .
H023 H 0.385751 0.299245 0.666423 0.066 Uiso 1 1 calc R . . . .
C024 C 0.2197(5) 0.1568(3) 0.9371(2) 0.0550(13) Uani 1 1 d . . . . .
H024 H 0.296605 0.154956 0.946427 0.066 Uiso 1 1 calc R . . . .
C025 C 0.1146(5) 0.4095(3) 0.7328(2) 0.0533(12) Uani 1 1 d . . . . .
H025 H 0.072058 0.380410 0.701727 0.064 Uiso 1 1 calc R . . . .
C026 C -0.0142(5) 0.7040(3) 0.8780(3) 0.0590(14) Uani 1 1 d . . . . .
H026 H -0.049767 0.747556 0.892196 0.071 Uiso 1 1 calc R . . . .
C027 C 0.2917(5) -0.0410(3) 0.8244(2) 0.0525(12) Uani 1 1 d . . . . .
H027 H 0.263694 -0.034606 0.861554 0.063 Uiso 1 1 calc R . . . .
C028 C 0.2878(5) -0.0337(3) 0.6334(2) 0.0530(13) Uani 1 1 d . . . . .
C029 C 0.5175(4) 0.2135(3) 0.8768(2) 0.0577(14) Uani 1 1 d . . . . .
H029 H 0.554884 0.257403 0.889173 0.069 Uiso 1 1 calc R . . . .
C02A C 0.4719(5) 0.6707(3) 0.9392(2) 0.0584(14) Uani 1 1 d . . . . .
H02A H 0.544711 0.686694 0.953361 0.070 Uiso 1 1 calc R . . . .
C02B C 0.6849(5) 0.7017(3) 0.8360(3) 0.0695(18) Uani 1 1 d . . . . .
H02B H 0.731399 0.683944 0.859671 0.083 Uiso 1 1 calc R . . . .
C02C C 0.1020(5) 0.8087(3) 0.7139(3) 0.0560(13) Uani 1 1 d . . . . .
H02C H 0.104930 0.805165 0.674575 0.067 Uiso 1 1 calc R . . . .
C02D C 0.3547(5) -0.0983(3) 0.7936(3) 0.0609(14) Uani 1 1 d . . . . .
H02D H 0.376997 -0.136881 0.805415 0.073 Uiso 1 1 calc R . . . .
C02E C 0.4354(5) 0.3464(3) 0.7989(3) 0.0603(14) Uani 1 1 d . . . . .
H02E H 0.465621 0.374129 0.834409 0.072 Uiso 1 1 calc R . . . .
C02F C -0.0544(4) 0.6526(3) 0.7095(3) 0.0568(13) Uani 1 1 d . . . . .
H02F H -0.074832 0.700053 0.719054 0.068 Uiso 1 1 calc R . . . .
C02G C -0.0639(5) 0.5372(3) 0.6821(3) 0.0613(15) Uani 1 1 d . . . . .
H02G H -0.090429 0.490335 0.669180 0.074 Uiso 1 1 calc R . . . .
C02H C -0.2017(5) 0.0363(3) 0.8042(3) 0.0587(14) Uani 1 1 d . . . . .
H02H H -0.217326 0.059735 0.776887 0.070 Uiso 1 1 calc R . . . .
C02I C -0.0861(5) -0.0008(3) 0.6606(3) 0.0611(14) Uani 1 1 d . . . . .
H02I H -0.106912 -0.031775 0.681435 0.073 Uiso 1 1 calc R . . . .
C02J C 0.5641(6) 0.5038(3) 0.6506(3) 0.0688(16) Uani 1 1 d . . . . .
H02J H 0.587594 0.471177 0.669091 0.083 Uiso 1 1 calc R . . . .
C02K C 0.1050(5) 0.3637(3) 0.9401(2) 0.0587(13) Uani 1 1 d . . . . .
C02L C 0.3749(6) 0.6763(3) 0.9723(2) 0.0659(16) Uani 1 1 d . . . . .
H02L H 0.369329 0.696014 1.012392 0.079 Uiso 1 1 calc R . . . .
C02M C -0.1602(5) -0.0344(3) 0.8829(2) 0.0531(13) Uani 1 1 d . . . . .
C02N C 0.1356(6) 0.1865(3) 0.9760(2) 0.0638(15) Uani 1 1 d . . . . .
H02N H 0.144289 0.207794 1.015911 0.077 Uiso 1 1 calc R . . . .
C02O C 0.3773(5) -0.0859(3) 0.7418(2) 0.0547(13) Uani 1 1 d . . . . .
H02O H 0.418472 -0.115369 0.711459 0.066 Uiso 1 1 calc R . . . .
C02P C -0.1846(5) 0.2754(3) 0.6257(3) 0.0632(15) Uani 1 1 d . . . . .
C02Q C 0.4762(4) 0.1012(3) 0.8580(2) 0.0546(13) Uani 1 1 d . . . . .
H02Q H 0.480744 0.053292 0.855268 0.065 Uiso 1 1 calc R . . . .
C02R C 0.1330(7) 0.4745(4) 0.5775(2) 0.0729(18) Uani 1 1 d . . . . .
H02R H 0.071878 0.505056 0.580869 0.087 Uiso 1 1 calc R . . . .
C02S C 0.3555(6) 0.1338(4) 0.5878(2) 0.0681(17) Uani 1 1 d . . . . .
H02S H 0.434142 0.137900 0.594154 0.082 Uiso 1 1 calc R . . . .
C02T C 0.5568(5) 0.1519(4) 0.8842(3) 0.0657(16) Uani 1 1 d . . . . .
H02T H 0.623800 0.145772 0.902970 0.079 Uiso 1 1 calc R . . . .
C02U C -0.0552(5) 0.6407(4) 0.8822(3) 0.0677(16) Uani 1 1 d . . . . .
H02U H -0.122135 0.632524 0.899881 0.081 Uiso 1 1 calc R . . . .
C02V C 0.5474(4) 0.1532(3) 0.7087(2) 0.0554(13) Uani 1 1 d . . . . .
H02V H 0.568681 0.200709 0.716125 0.067 Uiso 1 1 calc R . . . .
C02W C 0.7119(5) 0.7585(3) 0.8173(3) 0.0664(16) Uani 1 1 d . . . . .
H02W H 0.777624 0.786906 0.825348 0.080 Uiso 1 1 calc R . . . .
C02X C -0.2573(5) -0.0514(3) 0.8498(3) 0.0613(15) Uani 1 1 d . . . . .
H02X H -0.308522 -0.085715 0.854420 0.074 Uiso 1 1 calc R . . . .
C02Y C 0.6215(5) 0.0970(4) 0.6940(3) 0.0701(17) Uani 1 1 d . . . . .
H02Y H 0.700323 0.098868 0.689954 0.084 Uiso 1 1 calc R . . . .
C02Z C -0.1341(6) 0.3223(3) 0.6014(3) 0.0664(16) Uani 1 1 d . . . . .
H02Z H -0.175378 0.358966 0.594609 0.080 Uiso 1 1 calc R . . . .
C030 C -0.1805(5) 0.2048(3) 0.8407(3) 0.075(2) Uani 1 1 d . . . . .
H030 H -0.224427 0.189310 0.866650 0.090 Uiso 1 1 calc R . . . .
C031 C -0.1301(5) 0.5957(4) 0.6918(3) 0.0687(17) Uani 1 1 d . . . . .
H031 H -0.209021 0.597006 0.687438 0.082 Uiso 1 1 calc R . . . .
C032 C 0.0402(5) 0.2603(3) 0.5990(3) 0.0633(15) Uani 1 1 d . . . . .
H032 H 0.117302 0.256200 0.589848 0.076 Uiso 1 1 calc R . . . .
C033 C 0.7580(5) 0.4461(3) 0.8395(3) 0.0629(15) Uani 1 1 d . . . . .
H033 H 0.809195 0.411765 0.842674 0.075 Uiso 1 1 calc R . . . .
C034 C 0.3345(6) 0.3465(3) 0.9328(3) 0.0710(18) Uani 1 1 d . . . . .
H034 H 0.413153 0.340361 0.931775 0.085 Uiso 1 1 calc R . . . .
C035 C 0.6895(5) 0.7749(3) 0.6256(3) 0.0633(15) Uani 1 1 d . . . . .
C036 C 0.0642(5) 0.8448(3) 0.8067(3) 0.0585(13) Uani 1 1 d . . . . .
H036 H 0.036758 0.870463 0.842893 0.070 Uiso 1 1 calc R . . . .
C037 C 0.6959(5) 0.5322(3) 0.7946(3) 0.0600(14) Uani 1 1 d . . . . .
H037 H 0.707136 0.554844 0.766299 0.072 Uiso 1 1 calc R . . . .
C038 C 0.1751(6) 0.8394(3) 0.9371(3) 0.0689(16) Uani 1 1 d . . . . .
H038 H 0.096079 0.833226 0.936219 0.083 Uiso 1 1 calc R . . . .
C039 C 0.4600(5) 0.7747(3) 0.6063(3) 0.0643(15) Uani 1 1 d . . . . .
H039 H 0.381707 0.775940 0.599958 0.077 Uiso 1 1 calc R . . . .
C03A C 0.4496(5) 0.3588(3) 0.7465(3) 0.0644(15) Uani 1 1 d . . . . .
H03A H 0.490290 0.396227 0.739558 0.077 Uiso 1 1 calc R . . . .
C03B C 0.6448(6) 0.8261(3) 0.6043(3) 0.0712(17) Uani 1 1 d . . . . .
H03B H 0.692015 0.860591 0.596837 0.085 Uiso 1 1 calc R . . . .
C03C C -0.2772(5) -0.0163(3) 0.8095(3) 0.0672(16) Uani 1 1 d . . . . .
H03C H -0.341680 -0.027757 0.785521 0.081 Uiso 1 1 calc R . . . .
C03D C 0.0464(6) 0.8610(3) 0.7551(3) 0.0667(16) Uani 1 1 d . . . . .
H03D H 0.006038 0.898806 0.749572 0.080 Uiso 1 1 calc R . . . .
C03E C -0.0209(6) 0.3139(4) 0.5873(3) 0.0722(18) Uani 1 1 d . . . . .
H03E H 0.014955 0.344344 0.569703 0.087 Uiso 1 1 calc R . . . .
C03F C -0.2080(5) 0.2586(3) 0.8192(3) 0.0692(17) Uani 1 1 d . . . . .
H03F H -0.272013 0.287164 0.827418 0.083 Uiso 1 1 calc R . . . .
C03G C 0.1398(5) 0.3944(3) 0.7834(3) 0.0587(14) Uani 1 1 d . . . . .
H03G H 0.117324 0.354541 0.793821 0.070 Uiso 1 1 calc R . . . .
B03H B 0.1815(4) 0.7420(3) 0.8342(2) 0.0402(11) Uani 1 1 d . . . . .
B03I B 0.1634(5) 0.5194(3) 0.6922(2) 0.0401(11) Uani 1 1 d . . . . .
C03J C 0.1266(6) 0.6469(4) 0.5916(2) 0.0692(17) Uani 1 1 d . . . . .
H03J H 0.048584 0.647093 0.598672 0.083 Uiso 1 1 calc R . . . .
B03K B 0.5147(5) 0.6121(3) 0.8266(2) 0.0430(11) Uani 1 1 d D . . . .
C03L C 0.3413(7) 0.9002(4) 0.9867(3) 0.0769(19) Uani 1 1 d . . . . .
H03L H 0.375122 0.935309 1.017416 0.092 Uiso 1 1 calc R . . . .
C03M C 0.7719(5) 0.4809(3) 0.7982(3) 0.0701(17) Uani 1 1 d . . . . .
H03M H 0.832746 0.469724 0.772722 0.084 Uiso 1 1 calc R . . . .
B03N B 0.3194(4) 0.2461(3) 0.8316(2) 0.0390(11) Uani 1 1 d . . . . .
B03O B 0.3257(5) 0.0189(3) 0.6967(2) 0.0415(11) Uani 1 1 d . . . . .
C03P C 0.5301(6) 0.8255(4) 0.5943(3) 0.0779(19) Uani 1 1 d . . . . .
H03P H 0.498700 0.859444 0.579286 0.093 Uiso 1 1 calc R . . . .
B03Q B -0.0144(5) 0.1151(3) 0.8312(2) 0.0424(11) Uani 1 1 d D . . . .
C03R C 0.3435(6) -0.0382(4) 0.5824(2) 0.0726(18) Uani 1 1 d . . . . .
H03R H 0.409289 -0.011056 0.582794 0.087 Uiso 1 1 calc R . . . .
C03S C 0.2825(6) 0.4248(3) 0.6185(3) 0.0678(17) Uani 1 1 d . . . . .
H03S H 0.324353 0.420938 0.650396 0.081 Uiso 1 1 calc R . . . .
C03T C 0.1909(6) -0.0755(3) 0.6286(3) 0.0710(17) Uani 1 1 d . . . . .
H03T H 0.152263 -0.073174 0.662640 0.085 Uiso 1 1 calc R . . . .
B03U B 0.0654(5) 0.1539(3) 0.6423(2) 0.0452(12) Uani 1 1 d D . . . .
B03V B 0.4210(5) 0.6641(3) 0.6433(2) 0.0469(13) Uani 1 1 d D . . . .
C03W C -0.0735(6) 0.0489(3) 0.5920(3) 0.0740(19) Uani 1 1 d . . . . .
H03W H -0.083042 0.059902 0.557356 0.089 Uiso 1 1 calc R . . . .
C03X C -0.1236(7) -0.0070(3) 0.6046(3) 0.078(2) Uani 1 1 d . . . . .
H03X H -0.172146 -0.041688 0.580971 0.094 Uiso 1 1 calc R . . . .
C03Y C 0.1736(7) 0.4073(4) 0.9825(3) 0.078(2) Uani 1 1 d . . . . .
H03Y H 0.142398 0.441845 1.013609 0.094 Uiso 1 1 calc R . . . .
C040 C 0.2898(7) 0.3988(4) 0.9781(3) 0.084(2) Uani 1 1 d . . . . .
H040 H 0.338235 0.428549 1.005914 0.101 Uiso 1 1 calc R . . . .
C041 C 0.5392(8) 0.5562(4) 0.5847(3) 0.088(2) Uani 1 1 d . . . . .
H041 H 0.541371 0.568320 0.550288 0.106 Uiso 1 1 calc R . . . .
C042 C 0.2997(8) -0.0848(5) 0.5288(3) 0.091(3) Uani 1 1 d . . . . .
C043 C 0.2472(10) 0.3890(5) 0.5145(3) 0.114(4) Uani 1 1 d . . . . .
H043 H 0.262743 0.361337 0.476766 0.136 Uiso 1 1 calc R . . . .
C044 C 0.1871(6) 0.1160(5) 0.5452(2) 0.089(3) Uani 1 1 d . . . . .
H044 H 0.129070 0.105480 0.517212 0.107 Uiso 1 1 calc R . . . .
C045 C 0.2249(7) 0.8902(4) 0.9830(3) 0.087(2) Uani 1 1 d . . . . .
H045 H 0.179305 0.918256 1.012099 0.104 Uiso 1 1 calc R . . . .
C046 C 0.1651(10) 0.4338(5) 0.5255(3) 0.109(3) Uani 1 1 d D . . . .
C047 C 0.1744(7) 0.6384(5) 0.5381(3) 0.099(3) Uani 1 1 d . . . . .
H047 H 0.136320 0.631524 0.502786 0.118 Uiso 1 1 calc R . . . .
C048 C 0.5898(7) 0.4998(4) 0.5935(3) 0.094(3) Uani 1 1 d . . . . .
H048 H 0.632537 0.465631 0.567254 0.112 Uiso 1 1 calc R . . . .
C049 C 0.2049(9) -0.1259(5) 0.5271(4) 0.102(3) Uani 1 1 d . . . . .
H049 H 0.179787 -0.157354 0.491939 0.123 Uiso 1 1 calc R . . . .
C04A C 0.1461(9) -0.1209(4) 0.5770(3) 0.103(3) Uani 1 1 d . . . . .
C04B C 0.3024(7) 0.1150(5) 0.5345(3) 0.099(3) Uani 1 1 d . . . . .
H04B H 0.337138 0.103832 0.498342 0.118 Uiso 1 1 calc R . . . .
C04C C 0.3117(7) 0.3841(4) 0.5625(4) 0.092(3) Uani 1 1 d . . . . .
C04D C 0.2892(7) 0.6422(5) 0.5478(3) 0.098(3) Uani 1 1 d . . . . .
H04D H 0.344390 0.639301 0.519698 0.118 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0640(7) -0.1708(3) 0.5565(3) 0.101(2) Uani 0.3 1 d . . P C 1
Cl1A Cl 0.1394(9) 0.4199(9) 0.4592(4) 0.146(5) Uani 0.25 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O00E 1.872(3) . ?
Al01 O00H 1.879(3) . ?
Al01 O00J 1.872(3) . ?
Al01 N00M 2.052(4) . ?
Al01 N00R 1.981(4) . ?
Al01 N015 1.974(4) . ?
Al02 O00F 1.868(3) . ?
Al02 O00G 1.864(3) . ?
Al02 O00K 1.874(3) . ?
Al02 N00P 1.984(4) . ?
Al02 N014 1.987(4) . ?
Al02 N017 2.046(4) . ?
Al03 O00D 1.889(3) . ?
Al03 O00F 1.843(3) . ?
Al03 O00G 1.874(3) . ?
Al03 N010 1.965(4) . ?
Al03 N012 2.085(4) . ?
Al03 N01A 1.981(4) . ?
Al04 O00E 1.868(3) . ?
Al04 O00I 1.892(3) . ?
Al04 O00J 1.853(3) . ?
Al04 N00N 2.079(4) . ?
Al04 N00O 1.972(4) . ?
Al04 N00W 1.972(4) . ?
Cl05 C01X 1.745(5) . ?
Cl06 C02M 1.749(6) . ?
Cl07 C02K 1.748(6) . ?
Cl08 C01W 1.743(6) . ?
Cl09 C02P 1.734(6) . ?
Cl0A C035 1.716(6) . ?
Cl0B C04C 1.676(9) . ?
Cl00 C042 1.668(8) . ?
O00D B03U 1.473(6) . ?
O00E B03H 1.432(6) . ?
O00F B03O 1.433(6) . ?
O00G B03N 1.430(6) . ?
O00H B03K 1.460(6) . ?
O00I B03V 1.463(6) . ?
O00J B03I 1.433(6) . ?
O00K B03Q 1.455(6) . ?
N00L N00P 1.356(6) . ?
N00L C01Z 1.346(6) . ?
N00L B03Q 1.568(7) . ?
N00M N00U 1.355(5) . ?
N00M C01O 1.336(6) . ?
N00N N00T 1.363(6) . ?
N00N C02F 1.328(6) . ?
N00O N016 1.357(5) . ?
N00O C02C 1.343(6) . ?
N00P C024 1.343(6) . ?
N00Q N010 1.365(5) . ?
N00Q C02E 1.330(6) . ?
N00Q B03N 1.584(6) . ?
N00R N00Y 1.358(5) . ?
N00R C020 1.347(6) . ?
N00S N012 1.357(5) . ?
N00S C021 1.335(6) . ?
N00S B03O 1.583(7) . ?
N00T C02G 1.337(6) . ?
N00T B03I 1.581(7) . ?
N00U C026 1.340(6) . ?
N00U B03H 1.588(6) . ?
N00V N013 1.360(5) . ?
N00V C030 1.349(7) . ?
N00V B03Q 1.554(7) . ?
N00W N01F 1.357(6) . ?
N00W C03J 1.332(7) . ?
N00X N014 1.356(5) . ?
N00X C02O 1.333(6) . ?
N00X B03O 1.583(6) . ?
N00Y C025 1.336(6) . ?
N00Y B03I 1.581(6) . ?
N00Z N015 1.367(6) . ?
N00Z C02A 1.331(6) . ?
N00Z B03K 1.566(7) . ?
N010 C023 1.343(6) . ?
N011 N017 1.360(5) . ?
N011 C029 1.334(6) . ?
N011 B03N 1.589(7) . ?
N012 C02V 1.336(6) . ?
N013 C01R 1.338(6) . ?
N014 C027 1.332(6) . ?
N015 C01T 1.342(6) . ?
N016 C036 1.341(6) . ?
N016 B03H 1.585(6) . ?
N017 C02Q 1.337(6) . ?
N018 N01B 1.367(6) . ?
N018 C02B 1.336(7) . ?
N018 B03K 1.555(7) . ?
N019 N01C 1.362(6) . ?
N019 C02I 1.324(7) . ?
N01A N01G 1.360(6) . ?
N01A C02S 1.333(7) . ?
N01B C01U 1.327(6) . ?
N01C B03U 1.551(7) . ?
N01C C03W 1.351(7) . ?
N01D N01E 1.369(6) . ?
N01D C02J 1.321(7) . ?
N01E B03V 1.557(8) . ?
N01E C041 1.345(7) . ?
N01F B03V 1.561(8) . ?
N01F C04D 1.347(7) . ?
N01G B03U 1.562(7) . ?
N01G C044 1.340(6) . ?
C01H C01P 1.401(7) . ?
C01H C02H 1.385(7) . ?
C01H B03Q 1.625(7) . ?
C01I C01M 1.392(7) . ?
C01I C034 1.392(7) . ?
C01I B03N 1.613(7) . ?
C01J C01L 1.391(7) . ?
C01J C038 1.396(7) . ?
C01J B03H 1.615(7) . ?
C01K C01N 1.390(7) . ?
C01K C01X 1.392(7) . ?
C01L C01W 1.382(7) . ?
C01M C02K 1.386(7) . ?
C01N C037 1.398(7) . ?
C01N B03K 1.620(7) . ?
C01O C02U 1.377(8) . ?
C01P C02M 1.378(7) . ?
C01Q C022 1.385(7) . ?
C01Q C032 1.385(7) . ?
C01Q B03U 1.617(7) . ?
C01R C03F 1.390(8) . ?
C01S C01V 1.385(7) . ?
C01S C039 1.383(8) . ?
C01S B03V 1.618(7) . ?
C01T C02L 1.368(8) . ?
C01U C02W 1.373(8) . ?
C01V C035 1.384(7) . ?
C01W C03L 1.375(9) . ?
C01X C033 1.372(8) . ?
C01Y C02R 1.397(8) . ?
C01Y B03I 1.619(7) . ?
C01Y C03S 1.379(9) . ?
C01Z C02N 1.374(9) . ?
C020 C03G 1.369(8) . ?
C021 C02Y 1.366(9) . ?
C022 C02P 1.394(8) . ?
C023 C03A 1.380(8) . ?
C024 C02N 1.377(8) . ?
C025 C03G 1.371(8) . ?
C026 C02U 1.364(8) . ?
C027 C02D 1.379(8) . ?
C028 B03O 1.620(7) . ?
C028 C03R 1.376(8) . ?
C028 C03T 1.376(9) . ?
C029 C02T 1.365(8) . ?
C02A C02L 1.380(9) . ?
C02B C02W 1.361(8) . ?
C02C C03D 1.375(8) . ?
C02D C02O 1.367(8) . ?
C02E C03A 1.368(8) . ?
C02F C031 1.381(8) . ?
C02G C031 1.362(9) . ?
C02H C03C 1.387(8) . ?
C02I C03X 1.386(8) . ?
C02J C048 1.389(10) . ?
C02K C03Y 1.368(9) . ?
C02M C02X 1.361(8) . ?
C02P C02Z 1.364(9) . ?
C02Q C02T 1.369(8) . ?
C02R C046 1.331(10) . ?
C02S C04B 1.368(9) . ?
C02V C02Y 1.380(8) . ?
C02X C03C 1.373(9) . ?
C02Z C03E 1.371(9) . ?
C030 C03F 1.354(9) . ?
C032 C03E 1.381(9) . ?
C033 C03M 1.378(9) . ?
C034 C040 1.370(9) . ?
C035 C03B 1.371(9) . ?
C036 C03D 1.389(8) . ?
C037 C03M 1.379(8) . ?
C038 C045 1.370(9) . ?
C039 C03P 1.384(9) . ?
C03B C03P 1.361(9) . ?
C03J C047 1.374(9) . ?
C03L C045 1.372(10) . ?
C03R C042 1.428(10) . ?
C03S C04C 1.397(9) . ?
C03T C04A 1.389(9) . ?
C03W C03X 1.356(9) . ?
C03Y C040 1.374(10) . ?
C041 C048 1.339(11) . ?
C042 C049 1.357(13) . ?
C043 C046 1.290(15) . ?
C043 C04C 1.405(14) . ?
C044 C04B 1.376(10) . ?
C046 Cl1A 1.562(8) . ?
C047 C04D 1.359(11) . ?
C049 C04A 1.370(13) . ?
C04A Cl1 1.345(11) . ?

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
O00E Al01 O00H 98.45(14) . . ?
O00E Al01 O00J 82.41(13) . . ?
O00E Al01 N00M 79.63(15) . . ?
O00E Al01 N00R 155.42(16) . . ?
O00E Al01 N015 97.04(15) . . ?
O00H Al01 N00M 167.63(16) . . ?
O00H Al01 N00R 100.57(16) . . ?
O00H Al01 N015 80.93(15) . . ?
O00J Al01 O00H 87.36(14) . . ?
O00J Al01 N00M 104.39(15) . . ?
O00J Al01 N00R 83.06(15) . . ?
O00J Al01 N015 168.08(16) . . ?
N00R Al01 N00M 84.93(17) . . ?
N015 Al01 N00M 87.16(17) . . ?
N015 Al01 N00R 101.20(17) . . ?
O00F Al02 O00K 87.52(13) . . ?
O00F Al02 N00P 168.03(16) . . ?
O00F Al02 N014 83.10(14) . . ?
O00F Al02 N017 104.43(15) . . ?
O00G Al02 O00F 82.49(13) . . ?
O00G Al02 O00K 98.22(14) . . ?
O00G Al02 N00P 97.46(15) . . ?
O00G Al02 N014 155.71(16) . . ?
O00G Al02 N017 79.94(15) . . ?
O00K Al02 N00P 80.63(15) . . ?
O00K Al02 N014 100.58(16) . . ?
O00K Al02 N017 167.46(16) . . ?
N00P Al02 N014 100.65(17) . . ?
N00P Al02 N017 87.29(16) . . ?
N014 Al02 N017 84.87(16) . . ?
O00D Al03 N010 103.16(16) . . ?
O00D Al03 N012 165.57(16) . . ?
O00D Al03 N01A 80.41(15) . . ?
O00F Al03 O00D 95.60(14) . . ?
O00F Al03 O00G 82.87(13) . . ?
O00F Al03 N010 156.38(16) . . ?
O00F Al03 N012 79.00(15) . . ?
O00F Al03 N01A 101.69(16) . . ?
O00G Al03 O00D 88.99(13) . . ?
O00G Al03 N010 83.25(15) . . ?
O00G Al03 N012 103.45(15) . . ?
O00G Al03 N01A 168.78(16) . . ?
N010 Al03 N012 85.79(17) . . ?
N010 Al03 N01A 95.53(18) . . ?
N01A Al03 N012 87.55(16) . . ?
O00E Al04 O00I 89.27(13) . . ?
O00E Al04 N00N 103.46(15) . . ?
O00E Al04 N00O 83.30(15) . . ?
O00E Al04 N00W 168.73(16) . . ?
O00I Al04 N00N 165.55(16) . . ?
O00I Al04 N00O 102.94(16) . . ?
O00I Al04 N00W 80.43(15) . . ?
O00J Al04 O00E 83.05(13) . . ?
O00J Al04 O00I 96.01(15) . . ?
O00J Al04 N00N 79.07(15) . . ?
O00J Al04 N00O 156.43(16) . . ?
O00J Al04 N00W 102.47(17) . . ?
N00O Al04 N00N 85.55(17) . . ?
N00O Al04 N00W 94.47(18) . . ?
N00W Al04 N00N 87.33(16) . . ?
B03U O00D Al03 122.5(3) . . ?
Al04 O00E Al01 96.91(14) . . ?
B03H O00E Al01 121.5(3) . . ?
B03H O00E Al04 116.9(3) . . ?
Al03 O00F Al02 97.69(14) . . ?
B03O O00F Al02 118.3(3) . . ?
B03O O00F Al03 121.8(3) . . ?
Al02 O00G Al03 96.74(14) . . ?
B03N O00G Al02 121.4(3) . . ?
B03N O00G Al03 116.9(3) . . ?
B03K O00H Al01 123.4(3) . . ?
B03V O00I Al04 122.1(3) . . ?
Al04 O00J Al01 97.43(14) . . ?
B03I O00J Al01 118.1(3) . . ?
B03I O00J Al04 122.0(3) . . ?
B03Q O00K Al02 123.6(3) . . ?
N00P N00L B03Q 117.0(4) . . ?
C01Z N00L N00P 109.0(4) . . ?
C01Z N00L B03Q 133.9(5) . . ?
N00U N00M Al01 114.1(3) . . ?
C01O N00M Al01 138.7(4) . . ?
C01O N00M N00U 106.6(4) . . ?
N00T N00N Al04 112.4(3) . . ?
C02F N00N Al04 139.9(4) . . ?
C02F N00N N00T 106.6(4) . . ?
N016 N00O Al04 111.5(3) . . ?
C02C N00O Al04 140.4(4) . . ?
C02C N00O N016 106.7(4) . . ?
N00L N00P Al02 113.8(3) . . ?
C024 N00P Al02 136.6(4) . . ?
C024 N00P N00L 107.4(4) . . ?
N010 N00Q B03N 115.6(3) . . ?
C02E N00Q N010 109.4(4) . . ?
C02E N00Q B03N 135.0(4) . . ?
N00Y N00R Al01 111.7(3) . . ?
C020 N00R Al01 140.7(4) . . ?
C020 N00R N00Y 106.2(4) . . ?
N012 N00S B03O 114.7(4) . . ?
C021 N00S N012 108.7(4) . . ?
C021 N00S B03O 136.6(5) . . ?
N00N N00T B03I 115.1(4) . . ?
C02G N00T N00N 108.9(4) . . ?
C02G N00T B03I 136.0(5) . . ?
N00M N00U B03H 114.7(3) . . ?
C026 N00U N00M 109.0(4) . . ?
C026 N00U B03H 136.2(4) . . ?
N013 N00V B03Q 123.0(4) . . ?
C030 N00V N013 108.8(4) . . ?
C030 N00V B03Q 128.2(4) . . ?
N01F N00W Al04 115.0(3) . . ?
C03J N00W Al04 137.5(4) . . ?
C03J N00W N01F 107.5(4) . . ?
N014 N00X B03O 116.7(4) . . ?
C02O N00X N014 109.6(4) . . ?
C02O N00X B03O 133.7(4) . . ?
N00R N00Y B03I 116.5(4) . . ?
C025 N00Y N00R 109.3(4) . . ?
C025 N00Y B03I 134.2(4) . . ?
N015 N00Z B03K 117.1(4) . . ?
C02A N00Z N015 109.1(4) . . ?
C02A N00Z B03K 133.8(5) . . ?
N00Q N010 Al03 111.7(3) . . ?
C023 N010 Al03 140.2(4) . . ?
C023 N010 N00Q 106.8(4) . . ?
N017 N011 B03N 114.2(3) . . ?
C029 N011 N017 108.8(4) . . ?
C029 N011 B03N 136.7(4) . . ?
N00S N012 Al03 112.5(3) . . ?
C02V N012 Al03 139.5(4) . . ?
C02V N012 N00S 107.1(4) . . ?
C01R N013 N00V 106.2(4) . . ?
N00X N014 Al02 111.4(3) . . ?
C027 N014 Al02 140.8(4) . . ?
C027 N014 N00X 106.4(4) . . ?
N00Z N015 Al01 113.8(3) . . ?
C01T N015 Al01 137.4(4) . . ?
C01T N015 N00Z 106.7(4) . . ?
N00O N016 B03H 115.7(4) . . ?
C036 N016 N00O 109.2(4) . . ?
C036 N016 B03H 135.1(4) . . ?
N011 N017 Al02 114.2(3) . . ?
C02Q N017 Al02 138.8(4) . . ?
C02Q N017 N011 106.5(4) . . ?
N01B N018 B03K 123.0(4) . . ?
C02B N018 N01B 108.3(4) . . ?
C02B N018 B03K 128.7(4) . . ?
C02I N019 N01C 106.5(4) . . ?
N01G N01A Al03 114.4(3) . . ?
C02S N01A Al03 137.8(4) . . ?
C02S N01A N01G 107.6(4) . . ?
C01U N01B N018 105.8(4) . . ?
N019 N01C B03U 124.2(4) . . ?
C03W N01C N019 108.5(5) . . ?
C03W N01C B03U 127.4(5) . . ?
C02J N01D N01E 105.9(5) . . ?
N01D N01E B03V 124.2(4) . . ?
C041 N01E N01D 108.6(5) . . ?
C041 N01E B03V 127.0(5) . . ?
N00W N01F B03V 117.6(4) . . ?
C04D N01F N00W 107.9(5) . . ?
C04D N01F B03V 134.2(5) . . ?
N01A N01G B03U 117.8(4) . . ?
C044 N01G N01A 108.5(5) . . ?
C044 N01G B03U 133.2(5) . . ?
C01P C01H B03Q 121.4(4) . . ?
C02H C01H C01P 116.8(5) . . ?
C02H C01H B03Q 121.8(5) . . ?
C01M C01I B03N 120.5(4) . . ?
C034 C01I C01M 116.2(5) . . ?
C034 C01I B03N 123.2(5) . . ?
C01L C01J C038 116.5(5) . . ?
C01L C01J B03H 120.5(4) . . ?
C038 C01J B03H 122.9(5) . . ?
C01N C01K C01X 120.7(5) . . ?
C01W C01L C01J 120.8(5) . . ?
C02K C01M C01I 120.6(5) . . ?
C01K C01N C037 116.2(5) . . ?
C01K C01N B03K 121.9(4) . . ?
C037 C01N B03K 121.9(5) . . ?
N00M C01O C02U 110.4(5) . . ?
C02M C01P C01H 120.0(5) . . ?
C022 C01Q B03U 121.1(4) . . ?
C032 C01Q C022 116.6(5) . . ?
C032 C01Q B03U 122.1(5) . . ?
N013 C01R C03F 110.9(5) . . ?
C01V C01S B03V 121.1(5) . . ?
C039 C01S C01V 116.7(5) . . ?
C039 C01S B03V 122.1(5) . . ?
N015 C01T C02L 110.1(5) . . ?
N01B C01U C02W 112.0(5) . . ?
C035 C01V C01S 121.0(5) . . ?
C01L C01W Cl08 119.3(4) . . ?
C03L C01W Cl08 119.1(5) . . ?
C03L C01W C01L 121.6(6) . . ?
C01K C01X Cl05 119.1(4) . . ?
C033 C01X Cl05 118.9(4) . . ?
C033 C01X C01K 122.0(5) . . ?
C02R C01Y B03I 123.4(6) . . ?
C03S C01Y C02R 117.1(5) . . ?
C03S C01Y B03I 119.4(5) . . ?
N00L C01Z C02N 108.4(5) . . ?
N00R C020 C03G 110.5(5) . . ?
N00S C021 C02Y 109.4(5) . . ?
C01Q C022 C02P 120.5(5) . . ?
N010 C023 C03A 109.2(5) . . ?
N00P C024 C02N 109.5(5) . . ?
N00Y C025 C03G 109.0(5) . . ?
N00U C026 C02U 109.1(5) . . ?
N014 C027 C02D 110.4(5) . . ?
C03R C028 B03O 124.6(6) . . ?
C03R C028 C03T 116.2(6) . . ?
C03T C028 B03O 119.2(5) . . ?
N011 C029 C02T 109.2(5) . . ?
N00Z C02A C02L 108.7(5) . . ?
N018 C02B C02W 110.3(5) . . ?
N00O C02C C03D 110.7(5) . . ?
C02O C02D C027 105.0(5) . . ?
N00Q C02E C03A 108.6(5) . . ?
N00N C02F C031 110.5(5) . . ?
N00T C02G C031 109.2(5) . . ?
C01H C02H C03C 121.9(6) . . ?
N019 C02I C03X 111.1(6) . . ?
N01D C02J C048 111.1(6) . . ?
C01M C02K Cl07 119.2(4) . . ?
C03Y C02K Cl07 118.9(5) . . ?
C03Y C02K C01M 121.8(6) . . ?
C01T C02L C02A 105.5(5) . . ?
C01P C02M Cl06 118.5(5) . . ?
C02X C02M Cl06 118.6(4) . . ?
C02X C02M C01P 122.8(5) . . ?
C01Z C02N C024 105.8(5) . . ?
N00X C02O C02D 108.7(5) . . ?
C022 C02P Cl09 119.5(5) . . ?
C02Z C02P Cl09 118.7(5) . . ?
C02Z C02P C022 121.8(6) . . ?
N017 C02Q C02T 110.4(5) . . ?
C046 C02R C01Y 119.1(8) . . ?
N01A C02S C04B 109.6(6) . . ?
C029 C02T C02Q 105.1(5) . . ?
C026 C02U C01O 104.9(5) . . ?
N012 C02V C02Y 109.9(5) . . ?
C02B C02W C01U 103.6(5) . . ?
C02M C02X C03C 117.9(5) . . ?
C021 C02Y C02V 104.9(5) . . ?
C02P C02Z C03E 118.3(6) . . ?
N00V C030 C03F 109.9(5) . . ?
C02G C031 C02F 104.9(5) . . ?
C03E C032 C01Q 122.5(6) . . ?
C01X C033 C03M 118.0(5) . . ?
C040 C034 C01I 122.7(6) . . ?
C01V C035 Cl0A 120.4(5) . . ?
C03B C035 Cl0A 118.6(5) . . ?
C03B C035 C01V 121.1(6) . . ?
N016 C036 C03D 108.9(5) . . ?
C03M C037 C01N 122.8(6) . . ?
C045 C038 C01J 122.1(6) . . ?
C01S C039 C03P 122.0(6) . . ?
C02E C03A C023 106.0(5) . . ?
C03P C03B C035 118.7(5) . . ?
C02X C03C C02H 120.5(6) . . ?
C02C C03D C036 104.5(5) . . ?
C02Z C03E C032 120.2(6) . . ?
C030 C03F C01R 104.3(5) . . ?
C020 C03G C025 105.0(5) . . ?
O00E B03H N00U 103.7(4) . . ?
O00E B03H N016 105.0(4) . . ?
O00E B03H C01J 117.8(4) . . ?
N00U B03H C01J 111.6(4) . . ?
N016 B03H N00U 109.6(4) . . ?
N016 B03H C01J 108.7(4) . . ?
O00J B03I N00T 103.6(4) . . ?
O00J B03I N00Y 104.5(4) . . ?
O00J B03I C01Y 117.0(4) . . ?
N00T B03I C01Y 111.3(4) . . ?
N00Y B03I N00T 109.8(4) . . ?
N00Y B03I C01Y 110.2(4) . . ?
N00W C03J C047 109.9(6) . . ?
O00H B03K N00Z 101.7(4) . . ?
O00H B03K N018 109.9(4) . . ?
O00H B03K C01N 115.0(4) . . ?
N00Z B03K C01N 110.0(4) . . ?
N018 B03K N00Z 110.2(4) . . ?
N018 B03K C01N 109.8(4) . . ?
C045 C03L C01W 118.0(6) . . ?
C033 C03M C037 120.3(6) . . ?
O00G B03N N00Q 105.0(3) . . ?
O00G B03N N011 103.9(4) . . ?
O00G B03N C01I 118.1(4) . . ?
N00Q B03N N011 109.2(4) . . ?
N00Q B03N C01I 108.9(4) . . ?
N011 B03N C01I 111.3(4) . . ?
O00F B03O N00S 103.8(4) . . ?
O00F B03O N00X 104.4(4) . . ?
O00F B03O C028 116.0(4) . . ?
N00S B03O C028 113.4(4) . . ?
N00X B03O N00S 109.1(4) . . ?
N00X B03O C028 109.6(4) . . ?
C03B C03P C039 120.4(6) . . ?
O00K B03Q N00L 101.8(4) . . ?
O00K B03Q N00V 110.1(4) . . ?
O00K B03Q C01H 114.7(4) . . ?
N00L B03Q C01H 110.0(4) . . ?
N00V B03Q N00L 109.7(4) . . ?
N00V B03Q C01H 110.2(4) . . ?
C028 C03R C042 119.6(8) . . ?
C01Y C03S C04C 120.5(7) . . ?
C028 C03T C04A 125.4(8) . . ?
O00D B03U N01C 110.6(4) . . ?
O00D B03U N01G 101.4(4) . . ?
O00D B03U C01Q 113.6(4) . . ?
N01C B03U N01G 110.2(4) . . ?
N01C B03U C01Q 110.9(4) . . ?
N01G B03U C01Q 109.9(4) . . ?
O00I B03V N01E 110.4(4) . . ?
O00I B03V N01F 101.5(4) . . ?
O00I B03V C01S 115.0(4) . . ?
N01E B03V N01F 109.4(4) . . ?
N01E B03V C01S 110.2(4) . . ?
N01F B03V C01S 110.1(4) . . ?
N01C C03W C03X 109.5(6) . . ?
C03W C03X C02I 104.4(5) . . ?
C02K C03Y C040 118.3(6) . . ?
C034 C040 C03Y 120.2(6) . . ?
C048 C041 N01E 109.9(6) . . ?
C03R C042 Cl00 120.6(8) . . ?
C049 C042 Cl00 117.9(7) . . ?
C049 C042 C03R 121.5(7) . . ?
C046 C043 C04C 116.4(7) . . ?
N01G C044 C04B 108.4(6) . . ?
C038 C045 C03L 120.9(6) . . ?
C02R C046 Cl1A 141.2(11) . . ?
C043 C046 C02R 127.1(9) . . ?
C043 C046 Cl1A 91.6(8) . . ?
C04D C047 C03J 105.4(6) . . ?
C041 C048 C02J 104.6(6) . . ?
C042 C049 C04A 120.1(7) . . ?
C049 C04A C03T 117.3(9) . . ?
Cl1 C04A C03T 141.8(10) . . ?
Cl1 C04A C049 100.6(7) . . ?
C02S C04B C044 105.9(5) . . ?
C03S C04C Cl0B 121.3(8) . . ?
C03S C04C C043 119.7(8) . . ?
C043 C04C Cl0B 119.0(7) . . ?
N01F C04D C047 109.3(6) . . ?

_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 2.273
_oxdiff_exptl_absorpt_empirical_full_min 0.558
####################################################################### 
# 
# 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-128
_database_code_depnum_ccdc_archive 'CCDC 2234656'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H47 Al3 B3 F3 N14 O4'
_chemical_formula_sum            'C46 H49 Al3 B3 F3 N14 O6'
_chemical_formula_weight         1064.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C O N B F'
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'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.8931(3)
_cell_length_b                   20.5399(3)
_cell_length_c                   27.5824(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.246(2)
_cell_angle_gamma                90
_cell_volume                     10701.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3190
_cell_measurement_theta_min      2.7520
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66067
_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 light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.627
_diffrn_reflns_theta_min         2.763
_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 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  78.00   0.50    0.36    --   73.84  77.00  90.00   52
  2  ω    110.00 136.00   0.50    0.36    --   73.84  77.00  90.00   52
  3  ω     78.00 103.00   0.50    0.36    --   73.84  55.00  -5.00   50
  4  ω     31.00  58.00   0.50    0.36    --   73.84 -55.00-149.00   54
  5  ω     17.00  44.00   0.50    0.08    --   -0.62  77.00   0.00   54
  6  ω    -89.00  -4.00   0.50    0.36    --  -75.09  55.00  -5.00  170
  7  ω     -9.00  42.00   0.50    0.08    --   -0.62  55.00  -5.00  102
  8  ω    -52.00  -4.00   0.50    0.36    --  -75.09  38.00-180.00   96
  9  ω   -147.00 -79.00   0.50    0.36    --  -75.09 -55.00-149.00  136
 10  ω   -146.00 -88.00   0.50    0.36    --  -75.09 -99.00 -90.00  116
 11  ω   -119.00 -94.00   0.50    0.36    --  -75.09-125.00 -60.00   50
 12  ω   -147.00 -79.00   0.50    0.36    --  -75.09-125.00 -30.00  136
 13  ω   -147.00 -83.00   0.50    0.36    --  -75.09-125.00  30.00  128
 14  ω   -147.00 -95.00   0.50    0.36    --  -75.09 -99.00 120.00  104
 15  ω   -142.00 -89.00   0.50    0.36    --  -75.09 -99.00 -30.00  106
 16  ω    -71.00  11.00   0.50    0.08    --   -0.62 -55.00-149.00  164
;
_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      0.0161067000
_diffrn_orient_matrix_UB_12      0.0120772000
_diffrn_orient_matrix_UB_13      -0.0461845000
_diffrn_orient_matrix_UB_21      0.0554123000
_diffrn_orient_matrix_UB_22      -0.0404458000
_diffrn_orient_matrix_UB_23      0.0041716000
_diffrn_orient_matrix_UB_31      -0.0411416000
_diffrn_orient_matrix_UB_32      -0.0497225000
_diffrn_orient_matrix_UB_33      -0.0144523000
_diffrn_oxdiff_digest_frames     
;
014fb3f89c93bce68cfc73c8a27721038401570c97f
;
_diffrn_oxdiff_digest_hkl        
;
0153b842e96a4041b91dc23d189620a4136aeb
;
_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                9441
_reflns_number_total             11920
_reflns_odcompleteness_completeness 99.04
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.054
_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)+(0.0574P)²+47.6702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H01Y(0.5) H01R(0.5) H01S(0.5) H01Q(0.5) F020(0.5) F021(0.5)
 F022(0.5) F023(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C019(H019), C01L(H01L), C01F(H01F), C010(H010), C00O(H00O), C00P(H00P),
 C01N(H01N), C01Y(H01Y), C01V(H01V), C01R(H01R), C01H(H01H), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C01J(H01J),
 C01S(H01S), C01Z(H01Z), C01Q(H01Q), C01G(H01G), C012(H012), C013(H013),
 C014(H014), C015(H015), C018(H018), C01B(H01B)
3.b Fitted hexagon refined as free rotating group:
 C00N(C019,C01K,C01L,C01F,C010), C00Q(C01N,C01Y,C01V,C01R,C01H), C011(C01J,
 C01S,C01Z,C01Q,C01G)
3.c Idealised Me refined as rotating group:
 C01M(H01A,H01C,H01D), C01O(H01E,H01I,H01K), C01P(H01M,H01O,H01P), C01T(H01T,
 H01U,H01W), C01U(H01X,H01,H), C01W(H0AA,HA,HB), C01X(H1AA,HC,HD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.42832(4) 0.74964(4) 0.74288(3) 0.03052(19) Uani 1 1 d . . . . .
Al02 Al 0.51688(4) 0.72053(4) 0.64690(3) 0.0309(2) Uani 1 1 d . . . . .
Al03 Al 0.37294(5) 0.74099(4) 0.62833(3) 0.0337(2) Uani 1 1 d . . . . .
O004 O 0.43290(10) 0.67126(10) 0.64670(7) 0.0332(4) Uani 1 1 d . . . . .
O005 O 0.35220(10) 0.75373(10) 0.69449(7) 0.0325(4) Uani 1 1 d . . . . .
O006 O 0.50485(10) 0.74987(10) 0.70722(7) 0.0325(4) Uani 1 1 d . . . . .
O007 O 0.45332(11) 0.78810(11) 0.62611(8) 0.0371(5) Uani 1 1 d . . . . .
N008 N 0.39204(13) 0.83451(13) 0.76034(9) 0.0365(6) Uani 1 1 d . . . . .
N009 N 0.40554(13) 0.66600(13) 0.82440(9) 0.0359(6) Uani 1 1 d . . . . .
N00A N 0.38286(13) 0.68027(13) 0.77793(9) 0.0368(6) Uani 1 1 d . . . . .
N00B N 0.58712(13) 0.78190(13) 0.61908(10) 0.0364(6) Uani 1 1 d . . . . .
N00C N 0.30075(13) 0.80887(13) 0.61650(9) 0.0365(6) Uani 1 1 d . . . . .
N00D N 0.26964(13) 0.82979(14) 0.65720(10) 0.0394(6) Uani 1 1 d . . . . .
N00E N 0.34681(14) 0.61259(13) 0.59965(10) 0.0391(6) Uani 1 1 d . . . . .
N00F N 0.55817(14) 0.83102(13) 0.59236(10) 0.0377(6) Uani 1 1 d . . . . .
N00G N 0.31199(13) 0.66999(13) 0.60264(10) 0.0378(6) Uani 1 1 d . . . . .
N00H N 0.52517(13) 0.66949(13) 0.58256(10) 0.0368(6) Uani 1 1 d . . . . .
N00I N 0.32866(13) 0.85142(13) 0.73955(10) 0.0386(6) Uani 1 1 d . . . . .
N00J N 0.47842(14) 0.61937(13) 0.57739(10) 0.0380(6) Uani 1 1 d . . . . .
N00K N 0.44705(15) 0.80057(13) 0.54101(10) 0.0411(6) Uani 1 1 d . . . . .
N00L N 0.39635(15) 0.75416(15) 0.54772(12) 0.0489(7) Uani 1 1 d . . . . .
F00M F 0.4337(2) 1.06201(15) 0.53436(13) 0.1145(13) Uani 1 1 d . . . . .
C00N C 0.44811(12) 0.90781(8) 0.59721(8) 0.0391(7) Uani 1 1 d . . . . .
C019 C 0.45034(14) 0.95363(11) 0.56019(7) 0.0518(9) Uani 1 1 d G . . . .
H019 H 0.462372 0.940940 0.529073 0.062 Uiso 1 1 calc R . . . .
C01K C 0.43460(17) 1.01844(10) 0.56969(9) 0.0681(12) Uani 1 1 d G . . . .
C01L C 0.41662(18) 1.03741(9) 0.61620(11) 0.0780(14) Uani 1 1 d G . . . .
H01L H 0.406086 1.080767 0.622554 0.094 Uiso 1 1 calc R . . . .
C01F C 0.41438(16) 0.99158(12) 0.65322(8) 0.0683(12) Uani 1 1 d G . . . .
H01F H 0.402355 1.004279 0.684336 0.082 Uiso 1 1 calc R . . . .
C010 C 0.43013(14) 0.92678(11) 0.64372(7) 0.0494(8) Uani 1 1 d G . . . .
H010 H 0.428632 0.896120 0.668487 0.059 Uiso 1 1 calc R . . . .
C00O C 0.30413(19) 0.56842(18) 0.57799(14) 0.0490(8) Uani 1 1 d . . . . .
H00O H 0.315935 0.525265 0.571927 0.059 Uiso 1 1 calc R . . . .
C00P C 0.24771(17) 0.66107(18) 0.58201(13) 0.0453(8) Uani 1 1 d . . . . .
H00P H 0.213166 0.693125 0.578769 0.054 Uiso 1 1 calc R . . . .
C00Q C 0.43838(13) 0.54248(10) 0.64924(9) 0.0420(7) Uani 1 1 d . . . . .
C01N C 0.38869(14) 0.52348(14) 0.68287(12) 0.0804(15) Uani 1 1 d G . . . .
H01N H 0.350661 0.550544 0.689538 0.096 Uiso 1 1 calc R . . . .
C01Y C 0.39584(18) 0.46402(16) 0.70654(13) 0.102(2) Uani 1 1 d G . . . .
H01Y H 0.362601 0.451309 0.729047 0.122 Uiso 0.5 1 calc R . P A 1
C01V C 0.4527(2) 0.42356(12) 0.69658(13) 0.0859(16) Uani 1 1 d G . . . .
H01V H 0.457470 0.383785 0.712417 0.103 Uiso 1 1 calc R . . . .
C01R C 0.50237(16) 0.44256(13) 0.66294(13) 0.0799(15) Uani 1 1 d G . . . .
H01R H 0.540399 0.415495 0.656277 0.096 Uiso 0.5 1 calc R . P B 2
C01H C 0.49522(13) 0.50202(13) 0.63927(10) 0.0605(10) Uani 1 1 d G . . . .
H01H H 0.528460 0.514730 0.616767 0.073 Uiso 1 1 calc R . . . .
C00R C 0.27152(18) 0.84288(17) 0.57945(13) 0.0446(8) Uani 1 1 d . . . . .
H00R H 0.283421 0.838024 0.547113 0.054 Uiso 1 1 calc R . . . .
C00S C 0.36154(18) 0.62126(17) 0.84181(13) 0.0453(8) Uani 1 1 d . . . . .
H00S H 0.365331 0.603251 0.872687 0.054 Uiso 1 1 calc R . . . .
C00T C 0.24009(19) 0.59722(18) 0.56619(14) 0.0493(8) Uani 1 1 d . . . . .
C00U C 0.5436(2) 0.61997(19) 0.51125(14) 0.0516(9) Uani 1 1 d . . . . .
C00V C 0.2213(2) 0.88609(18) 0.59610(14) 0.0501(9) Uani 1 1 d . . . . .
C00W C 0.41195(19) 0.88360(16) 0.78958(13) 0.0446(8) Uani 1 1 d . . . . .
H00W H 0.453651 0.884609 0.808114 0.054 Uiso 1 1 calc R . . . .
C00X C 0.65688(17) 0.79153(17) 0.62033(13) 0.0445(8) Uani 1 1 d . . . . .
H00X H 0.689465 0.764259 0.635862 0.053 Uiso 1 1 calc R . . . .
C00Y C 0.4892(2) 0.58958(18) 0.53479(13) 0.0484(8) Uani 1 1 d . . . . .
H00Y H 0.463764 0.553935 0.523015 0.058 Uiso 1 1 calc R . . . .
C00Z C 0.56418(18) 0.66953(17) 0.54285(12) 0.0438(7) Uani 1 1 d . . . . .
H00Z H 0.600476 0.698906 0.537050 0.053 Uiso 1 1 calc R . . . .
C011 C 0.22480(11) 0.76590(13) 0.73181(9) 0.0454(8) Uani 1 1 d . . . . .
C01J C 0.18284(14) 0.72295(15) 0.70490(9) 0.0640(11) Uani 1 1 d G . . . .
H01J H 0.194400 0.712950 0.673158 0.077 Uiso 1 1 calc R . . . .
C01S C 0.12359(15) 0.69494(17) 0.72544(13) 0.0889(17) Uani 1 1 d G . . . .
H01S H 0.095519 0.666208 0.707434 0.107 Uiso 0.5 1 calc R . P C 2
C01Z C 0.10631(15) 0.7099(2) 0.77289(13) 0.101(2) Uani 1 1 d G . . . .
H01Z H 0.066673 0.691152 0.786625 0.121 Uiso 1 1 calc R . . . .
C01Q C 0.14827(17) 0.7528(2) 0.79980(9) 0.0913(18) Uani 1 1 d G . . . .
H01Q H 0.136707 0.762838 0.831541 0.110 Uiso 0.5 1 calc R . P D 1
C01G C 0.20751(15) 0.78084(15) 0.77926(9) 0.0639(11) Uani 1 1 d G . . . .
H01G H 0.235588 0.809581 0.797266 0.077 Uiso 1 1 calc R . . . .
C012 C 0.32527(18) 0.64377(17) 0.76839(14) 0.0466(8) Uani 1 1 d . . . . .
H012 H 0.299528 0.644355 0.739270 0.056 Uiso 1 1 calc R . . . .
C013 C 0.22138(19) 0.87533(19) 0.64543(14) 0.0512(9) Uani 1 1 d . . . . .
H013 H 0.192364 0.896438 0.667241 0.061 Uiso 1 1 calc R . . . .
C014 C 0.61002(19) 0.87081(19) 0.57811(14) 0.0501(9) Uani 1 1 d . . . . .
H014 H 0.603617 0.908186 0.559495 0.060 Uiso 1 1 calc R . . . .
C015 C 0.3102(2) 0.90970(18) 0.75646(14) 0.0513(9) Uani 1 1 d . . . . .
H015 H 0.268672 0.931636 0.747987 0.062 Uiso 1 1 calc R . . . .
C016 C 0.3615(2) 0.93270(17) 0.78830(14) 0.0519(9) Uani 1 1 d . . . . .
C017 C 0.3095(2) 0.60528(18) 0.80770(15) 0.0516(9) Uani 1 1 d . . . . .
C018 C 0.4642(2) 0.8034(2) 0.49467(14) 0.0539(9) Uani 1 1 d . . . . .
H018 H 0.497871 0.830813 0.481512 0.065 Uiso 1 1 calc R . . . .
C01A C 0.67437(19) 0.8476(2) 0.59537(16) 0.0547(9) Uani 1 1 d . . . . .
C01B C 0.3827(2) 0.7294(2) 0.50409(15) 0.0565(10) Uani 1 1 d . . . . .
H01B H 0.349745 0.696586 0.497987 0.068 Uiso 1 1 calc R . . . .
B01C B 0.47384(19) 0.83252(18) 0.58954(13) 0.0365(7) Uani 1 1 d . . . . .
C01D C 0.4228(2) 0.7580(2) 0.46896(15) 0.0606(11) Uani 1 1 d . . . . .
B01E B 0.29455(18) 0.79733(18) 0.70619(13) 0.0358(7) Uani 1 1 d . . . . .
B01I B 0.42555(18) 0.61154(17) 0.62047(14) 0.0359(7) Uani 1 1 d . . . . .
C01M C 0.1764(3) 0.9331(3) 0.56715(17) 0.0793(15) Uani 1 1 d . . . . .
H01A H 0.185040 0.927492 0.533243 0.119 Uiso 1 1 calc GR . . . .
H01C H 0.188080 0.976877 0.576573 0.119 Uiso 1 1 calc GR . . . .
H01D H 0.127284 0.925030 0.573158 0.119 Uiso 1 1 calc GR . . . .
C01O C 0.1759(2) 0.5666(2) 0.54217(19) 0.0737(13) Uani 1 1 d . . . . .
H01E H 0.190553 0.532214 0.521040 0.111 Uiso 1 1 calc GR . . . .
H01I H 0.150444 0.598893 0.523664 0.111 Uiso 1 1 calc GR . . . .
H01K H 0.145703 0.549059 0.566520 0.111 Uiso 1 1 calc GR . . . .
C01P C 0.3632(3) 0.9960(2) 0.8155(2) 0.0875(17) Uani 1 1 d . . . . .
H01M H 0.317486 1.004117 0.828854 0.131 Uiso 1 1 calc GR . . . .
H01O H 0.375034 1.030666 0.793845 0.131 Uiso 1 1 calc GR . . . .
H01P H 0.398031 0.993617 0.841316 0.131 Uiso 1 1 calc GR . . . .
C01T C 0.2485(3) 0.5588(3) 0.8130(2) 0.0898(18) Uani 1 1 d . . . . .
H01T H 0.265391 0.514863 0.810860 0.135 Uiso 1 1 calc GR . . . .
H01U H 0.213951 0.566581 0.787596 0.135 Uiso 1 1 calc GR . . . .
H01W H 0.227177 0.565400 0.843896 0.135 Uiso 1 1 calc GR . . . .
C01U C 0.5729(3) 0.6043(3) 0.46265(17) 0.0833(16) Uani 1 1 d . . . . .
H01X H 0.537591 0.581947 0.443371 0.125 Uiso 1 1 calc GR . . . .
H01 H 0.613788 0.576977 0.466729 0.125 Uiso 1 1 calc GR . . . .
H H 0.585971 0.643866 0.446658 0.125 Uiso 1 1 calc GR . . . .
C01W C 0.7465(2) 0.8780(3) 0.5904(2) 0.0893(18) Uani 1 1 d . . . . .
H0AA H 0.755492 0.907028 0.617096 0.134 Uiso 1 1 calc GR . . . .
HA H 0.747984 0.901843 0.560513 0.134 Uiso 1 1 calc GR . . . .
HB H 0.781823 0.844427 0.590432 0.134 Uiso 1 1 calc GR . . . .
C01X C 0.4280(3) 0.7426(3) 0.41583(18) 0.0924(18) Uani 1 1 d . . . . .
H1AA H 0.436646 0.781996 0.398172 0.139 Uiso 1 1 calc GR . . . .
HC H 0.384381 0.723450 0.404360 0.139 Uiso 1 1 calc GR . . . .
HD H 0.466151 0.712641 0.411047 0.139 Uiso 1 1 calc GR . . . .
F020 F 0.3585(4) 0.4480(4) 0.7433(3) 0.133(3) Uani 0.5 1 d . . P E 2
F021 F 0.0819(4) 0.6568(4) 0.7009(3) 0.130(3) Uani 0.5 1 d . . P F 1
F022 F 0.1321(5) 0.7622(5) 0.8441(3) 0.150(4) Uani 0.5 1 d . . P G 2
F023 F 0.5567(5) 0.4080(4) 0.6603(4) 0.159(4) Uani 0.5 1 d . . P H 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O005 1.942(2) . ?
Al01 O006 1.766(2) . ?
Al01 O006 1.847(2) 2_656 ?
Al01 N008 1.938(3) . ?
Al01 N00A 1.934(3) . ?
Al02 O004 1.882(2) . ?
Al02 O006 1.789(2) . ?
Al02 O007 1.915(2) . ?
Al02 N009 1.995(3) 2_656 ?
Al02 N00B 1.996(3) . ?
Al02 N00H 2.070(3) . ?
Al03 O004 1.888(2) . ?
Al03 O005 1.893(2) . ?
Al03 O007 1.803(2) . ?
Al03 N00C 1.973(3) . ?
Al03 N00G 1.980(3) . ?
Al03 N00L 2.292(3) . ?
O004 B01I 1.430(4) . ?
O005 B01E 1.452(4) . ?
O007 B01C 1.420(4) . ?
N008 N00I 1.361(3) . ?
N008 C00W 1.340(4) . ?
N009 N00A 1.374(4) . ?
N009 C00S 1.335(4) . ?
N00A C012 1.343(4) . ?
N00B N00F 1.357(4) . ?
N00B C00X 1.332(4) . ?
N00C N00D 1.349(4) . ?
N00C C00R 1.346(4) . ?
N00D C013 1.341(4) . ?
N00D B01E 1.570(4) . ?
N00E N00G 1.354(4) . ?
N00E C00O 1.345(4) . ?
N00E B01I 1.583(4) . ?
N00F C014 1.341(4) . ?
N00F B01C 1.594(4) . ?
N00G C00P 1.343(4) . ?
N00H N00J 1.362(4) . ?
N00H C00Z 1.333(4) . ?
N00I C015 1.334(4) . ?
N00I B01E 1.572(4) . ?
N00J C00Y 1.344(4) . ?
N00J B01I 1.577(5) . ?
N00K N00L 1.367(4) . ?
N00K C018 1.326(5) . ?
N00K B01C 1.565(4) . ?
N00L C01B 1.327(5) . ?
F00M C01K 1.323(3) . ?
C00N C019 1.3900 . ?
C00N C010 1.3900 . ?
C00N B01C 1.636(4) . ?
C019 C01K 1.3900 . ?
C01K C01L 1.3900 . ?
C01L C01F 1.3900 . ?
C01F C010 1.3900 . ?
C00O C00T 1.379(5) . ?
C00P C00T 1.389(5) . ?
C00Q C01N 1.3900 . ?
C00Q C01H 1.3900 . ?
C00Q B01I 1.641(4) . ?
C01N C01Y 1.3900 . ?
C01Y C01V 1.3900 . ?
C01Y F020 1.291(6) . ?
C01V C01R 1.3900 . ?
C01R C01H 1.3900 . ?
C01R F023 1.251(7) . ?
C00R C00V 1.385(5) . ?
C00S C017 1.386(5) . ?
C00T C01O 1.508(5) . ?
C00U C00Y 1.377(5) . ?
C00U C00Z 1.390(5) . ?
C00U C01U 1.497(5) . ?
C00V C013 1.378(5) . ?
C00V C01M 1.504(5) . ?
C00W C016 1.387(5) . ?
C00X C01A 1.386(5) . ?
C011 C01J 1.3900 . ?
C011 C01G 1.3900 . ?
C011 B01E 1.641(4) . ?
C01J C01S 1.3900 . ?
C01S C01Z 1.3900 . ?
C01S F021 1.292(7) . ?
C01Z C01Q 1.3900 . ?
C01Q C01G 1.3900 . ?
C01Q F022 1.281(7) . ?
C012 C017 1.380(5) . ?
C014 C01A 1.381(5) . ?
C015 C016 1.378(5) . ?
C016 C01P 1.501(5) . ?
C017 C01T 1.506(5) . ?
C018 C01D 1.400(6) . ?
C01A C01W 1.507(5) . ?
C01B C01D 1.374(6) . ?
C01D C01X 1.504(6) . ?

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
O006 Al01 O005 174.61(10) 2_656 . ?
O006 Al01 O005 102.72(10) . . ?
O006 Al01 O006 81.97(10) . 2_656 ?
O006 Al01 N008 115.74(11) . . ?
O006 Al01 N008 92.99(10) 2_656 . ?
O006 Al01 N00A 86.17(10) 2_656 . ?
O006 Al01 N00A 131.17(11) . . ?
N008 Al01 O005 82.61(10) . . ?
N00A Al01 O005 92.59(10) . . ?
N00A Al01 N008 112.04(12) . . ?
O004 Al02 O007 82.28(9) . . ?
O004 Al02 N009 108.14(11) . 2_656 ?
O004 Al02 N00B 154.99(11) . . ?
O004 Al02 N00H 78.74(10) . . ?
O006 Al02 O004 93.42(10) . . ?
O006 Al02 O007 86.72(10) . . ?
O006 Al02 N009 85.82(10) . 2_656 ?
O006 Al02 N00B 104.11(11) . . ?
O006 Al02 N00H 168.98(11) . . ?
O007 Al02 N009 167.51(11) . 2_656 ?
O007 Al02 N00B 81.08(10) . . ?
O007 Al02 N00H 99.73(11) . . ?
N009 Al02 N00B 91.04(11) 2_656 . ?
N009 Al02 N00H 89.27(11) 2_656 . ?
N00B Al02 N00H 85.81(11) . . ?
O004 Al03 O005 88.94(9) . . ?
O004 Al03 N00C 171.48(11) . . ?
O004 Al03 N00G 83.01(10) . . ?
O004 Al03 N00L 102.86(11) . . ?
O005 Al03 N00C 84.54(10) . . ?
O005 Al03 N00G 108.41(11) . . ?
O005 Al03 N00L 165.26(11) . . ?
O007 Al03 O004 85.14(10) . . ?
O007 Al03 O005 98.66(10) . . ?
O007 Al03 N00C 101.24(11) . . ?
O007 Al03 N00G 150.12(12) . . ?
O007 Al03 N00L 73.94(10) . . ?
N00C Al03 N00G 93.83(11) . . ?
N00C Al03 N00L 84.46(11) . . ?
N00G Al03 N00L 82.12(11) . . ?
Al02 O004 Al03 95.38(10) . . ?
B01I O004 Al02 122.37(19) . . ?
B01I O004 Al03 117.63(19) . . ?
Al03 O005 Al01 119.39(11) . . ?
B01E O005 Al01 114.94(18) . . ?
B01E O005 Al03 118.13(18) . . ?
Al01 O006 Al01 98.03(10) . 2_656 ?
Al01 O006 Al02 129.72(12) . . ?
Al02 O006 Al01 126.41(11) . 2_656 ?
Al03 O007 Al02 97.13(11) . . ?
B01C O007 Al02 119.9(2) . . ?
B01C O007 Al03 127.7(2) . . ?
N00I N008 Al01 115.9(2) . . ?
C00W N008 Al01 136.9(2) . . ?
C00W N008 N00I 107.1(3) . . ?
N00A N009 Al02 117.52(19) . 2_656 ?
C00S N009 Al02 134.5(2) . 2_656 ?
C00S N009 N00A 107.3(3) . . ?
N009 N00A Al01 119.38(19) . . ?
C012 N00A Al01 132.9(2) . . ?
C012 N00A N009 107.4(3) . . ?
N00F N00B Al02 114.51(19) . . ?
C00X N00B Al02 138.5(2) . . ?
C00X N00B N00F 106.9(3) . . ?
N00D N00C Al03 113.56(19) . . ?
C00R N00C Al03 139.7(2) . . ?
C00R N00C N00D 106.7(3) . . ?
N00C N00D B01E 117.0(2) . . ?
C013 N00D N00C 109.1(3) . . ?
C013 N00D B01E 133.9(3) . . ?
N00G N00E B01I 116.3(2) . . ?
C00O N00E N00G 109.1(3) . . ?
C00O N00E B01I 134.5(3) . . ?
N00B N00F B01C 115.6(2) . . ?
C014 N00F N00B 108.9(3) . . ?
C014 N00F B01C 135.2(3) . . ?
N00E N00G Al03 112.57(19) . . ?
C00P N00G Al03 140.0(2) . . ?
C00P N00G N00E 107.0(3) . . ?
N00J N00H Al02 114.30(19) . . ?
C00Z N00H Al02 139.2(2) . . ?
C00Z N00H N00J 106.5(3) . . ?
N008 N00I B01E 114.3(2) . . ?
C015 N00I N008 108.4(3) . . ?
C015 N00I B01E 137.1(3) . . ?
N00H N00J B01I 114.7(2) . . ?
C00Y N00J N00H 109.0(3) . . ?
C00Y N00J B01I 136.3(3) . . ?
N00L N00K B01C 113.0(3) . . ?
C018 N00K N00L 110.3(3) . . ?
C018 N00K B01C 136.5(3) . . ?
N00K N00L Al03 111.4(2) . . ?
C01B N00L Al03 142.8(3) . . ?
C01B N00L N00K 105.5(3) . . ?
C019 C00N C010 120.0 . . ?
C019 C00N B01C 122.09(18) . . ?
C010 C00N B01C 117.62(18) . . ?
C01K C019 C00N 120.0 . . ?
F00M C01K C019 120.6(2) . . ?
F00M C01K C01L 119.4(2) . . ?
C01L C01K C019 120.0 . . ?
C01K C01L C01F 120.0 . . ?
C01L C01F C010 120.0 . . ?
C01F C010 C00N 120.0 . . ?
N00E C00O C00T 109.3(3) . . ?
N00G C00P C00T 110.4(3) . . ?
C01N C00Q C01H 120.0 . . ?
C01N C00Q B01I 118.1(2) . . ?
C01H C00Q B01I 121.9(2) . . ?
C00Q C01N C01Y 120.0 . . ?
C01V C01Y C01N 120.0 . . ?
F020 C01Y C01N 123.0(4) . . ?
F020 C01Y C01V 116.1(4) . . ?
C01R C01V C01Y 120.0 . . ?
C01H C01R C01V 120.0 . . ?
F023 C01R C01V 116.5(5) . . ?
F023 C01R C01H 122.9(5) . . ?
C01R C01H C00Q 120.0 . . ?
N00C C00R C00V 110.7(3) . . ?
N009 C00S C017 110.9(3) . . ?
C00O C00T C00P 104.3(3) . . ?
C00O C00T C01O 128.2(4) . . ?
C00P C00T C01O 127.6(4) . . ?
C00Y C00U C00Z 103.8(3) . . ?
C00Y C00U C01U 128.2(4) . . ?
C00Z C00U C01U 128.0(4) . . ?
C00R C00V C01M 128.2(4) . . ?
C013 C00V C00R 103.8(3) . . ?
C013 C00V C01M 128.0(4) . . ?
N008 C00W C016 110.4(3) . . ?
N00B C00X C01A 110.9(3) . . ?
N00J C00Y C00U 109.5(3) . . ?
N00H C00Z C00U 111.2(3) . . ?
C01J C011 C01G 120.0 . . ?
C01J C011 B01E 118.3(2) . . ?
C01G C011 B01E 121.7(2) . . ?
C01S C01J C011 120.0 . . ?
C01J C01S C01Z 120.0 . . ?
F021 C01S C01J 121.7(4) . . ?
F021 C01S C01Z 118.3(4) . . ?
C01Q C01Z C01S 120.0 . . ?
C01Z C01Q C01G 120.0 . . ?
F022 C01Q C01Z 117.4(5) . . ?
F022 C01Q C01G 122.5(5) . . ?
C01Q C01G C011 120.0 . . ?
N00A C012 C017 110.7(3) . . ?
N00D C013 C00V 109.7(3) . . ?
N00F C014 C01A 109.4(3) . . ?
N00I C015 C016 110.2(3) . . ?
C00W C016 C01P 127.6(4) . . ?
C015 C016 C00W 103.9(3) . . ?
C015 C016 C01P 128.5(4) . . ?
C00S C017 C01T 128.2(4) . . ?
C012 C017 C00S 103.6(3) . . ?
C012 C017 C01T 128.2(4) . . ?
N00K C018 C01D 108.3(4) . . ?
C00X C01A C01W 127.9(4) . . ?
C014 C01A C00X 103.9(3) . . ?
C014 C01A C01W 128.1(4) . . ?
N00L C01B C01D 112.1(4) . . ?
O007 B01C N00F 103.9(2) . . ?
O007 B01C N00K 104.5(3) . . ?
O007 B01C C00N 115.4(3) . . ?
N00F B01C C00N 108.2(2) . . ?
N00K B01C N00F 109.8(3) . . ?
N00K B01C C00N 114.5(2) . . ?
C018 C01D C01X 125.8(5) . . ?
C01B C01D C018 103.8(4) . . ?
C01B C01D C01X 130.2(4) . . ?
O005 B01E N00D 106.4(3) . . ?
O005 B01E N00I 105.4(2) . . ?
O005 B01E C011 117.8(3) . . ?
N00D B01E N00I 108.4(3) . . ?
N00D B01E C011 108.0(2) . . ?
N00I B01E C011 110.4(2) . . ?
O004 B01I N00E 104.6(2) . . ?
O004 B01I N00J 103.8(2) . . ?
O004 B01I C00Q 119.0(3) . . ?
N00E B01I C00Q 108.3(2) . . ?
N00J B01I N00E 109.3(3) . . ?
N00J B01I C00Q 111.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O005 B01E N00D 142.95(19) . . . . ?
Al01 O005 B01E N00I 28.0(3) . . . . ?
Al01 O005 B01E C011 -95.7(3) . . . . ?
Al01 N008 N00I C015 177.9(2) . . . . ?
Al01 N008 N00I B01E 2.2(3) . . . . ?
Al01 N008 C00W C016 -177.8(3) . . . . ?
Al01 N00A C012 C017 -173.0(3) . . . . ?
Al02 O004 B01I N00E -142.04(19) . . . . ?
Al02 O004 B01I N00J -27.5(3) . . . . ?
Al02 O004 B01I C00Q 96.8(3) . . . . ?
Al02 O007 B01C N00F -23.9(3) . . . . ?
Al02 O007 B01C N00K 91.1(3) . . . . ?
Al02 O007 B01C C00N -142.2(2) . . . . ?
Al02 N009 N00A Al01 1.7(3) 2_656 . . . ?
Al02 N009 N00A C012 -172.2(2) 2_656 . . . ?
Al02 N009 C00S C017 170.5(3) 2_656 . . . ?
Al02 N00B N00F C014 176.5(2) . . . . ?
Al02 N00B N00F B01C 2.1(3) . . . . ?
Al02 N00B C00X C01A -175.2(3) . . . . ?
Al02 N00H N00J C00Y -179.4(2) . . . . ?
Al02 N00H N00J B01I 2.0(3) . . . . ?
Al02 N00H C00Z C00U 179.1(3) . . . . ?
Al03 O004 B01I N00E -24.8(3) . . . . ?
Al03 O004 B01I N00J 89.7(2) . . . . ?
Al03 O004 B01I C00Q -145.9(2) . . . . ?
Al03 O005 B01E N00D -6.6(3) . . . . ?
Al03 O005 B01E N00I -121.6(2) . . . . ?
Al03 O005 B01E C011 114.7(2) . . . . ?
Al03 O007 B01C N00F -152.8(2) . . . . ?
Al03 O007 B01C N00K -37.7(4) . . . . ?
Al03 O007 B01C C00N 89.0(3) . . . . ?
Al03 N00C N00D C013 -179.6(2) . . . . ?
Al03 N00C N00D B01E -0.5(3) . . . . ?
Al03 N00C C00R C00V -179.3(3) . . . . ?
Al03 N00G C00P C00T 172.0(3) . . . . ?
Al03 N00L C01B C01D -172.6(3) . . . . ?
O004 Al02 O006 Al01 -15.90(17) . . . . ?
O004 Al02 O006 Al01 131.08(14) . . . 2_656 ?
O004 Al03 O005 Al01 42.82(13) . . . . ?
O004 Al03 O005 B01E -169.0(2) . . . . ?
O004 Al03 O007 Al02 -2.02(10) . . . . ?
O004 Al03 O007 B01C 135.1(3) . . . . ?
O005 Al01 O006 Al01 177.59(8) . . . 2_656 ?
O005 Al01 O006 Al02 -28.69(18) . . . . ?
O005 Al03 O004 Al02 -96.74(10) . . . . ?
O005 Al03 O004 B01I 132.2(2) . . . . ?
O005 Al03 O007 Al02 86.17(10) . . . . ?
O005 Al03 O007 B01C -136.7(3) . . . . ?
O006 Al01 O006 Al01 0.30(14) 2_656 . . 2_656 ?
O006 Al01 O006 Al02 154.01(10) 2_656 . . . ?
O006 Al02 O004 Al03 84.29(10) . . . . ?
O006 Al02 O004 B01I -148.0(2) . . . . ?
O007 Al02 O004 Al03 -1.94(10) . . . . ?
O007 Al02 O004 B01I 125.8(2) . . . . ?
O007 Al02 O006 Al01 -146.87(15) . . . 2_656 ?
O007 Al02 O006 Al01 66.15(16) . . . . ?
O007 Al03 O004 Al02 2.04(10) . . . . ?
O007 Al03 O004 B01I -129.0(2) . . . . ?
O007 Al03 O005 Al01 -42.11(14) . . . . ?
O007 Al03 O005 B01E 106.1(2) . . . . ?
N008 Al01 O006 Al01 89.75(12) . . . 2_656 ?
N008 Al01 O006 Al02 -116.54(16) . . . . ?
N008 N00I C015 C016 0.7(4) . . . . ?
N008 N00I B01E O005 -19.0(4) . . . . ?
N008 N00I B01E N00D -132.6(3) . . . . ?
N008 N00I B01E C011 109.3(3) . . . . ?
N008 C00W C016 C015 0.1(4) . . . . ?
N008 C00W C016 C01P -180.0(4) . . . . ?
N009 Al02 O004 Al03 171.00(10) 2_656 . . . ?
N009 Al02 O004 B01I -61.3(2) 2_656 . . . ?
N009 Al02 O006 Al01 -123.87(17) 2_656 . . . ?
N009 Al02 O006 Al01 23.11(15) 2_656 . . 2_656 ?
N009 N00A C012 C017 -0.3(4) . . . . ?
N009 C00S C017 C012 -0.1(4) . . . . ?
N009 C00S C017 C01T -177.9(5) . . . . ?
N00A Al01 O006 Al01 -77.40(16) . . . 2_656 ?
N00A Al01 O006 Al02 76.3(2) . . . . ?
N00A N009 C00S C017 -0.1(4) . . . . ?
N00A C012 C017 C00S 0.2(4) . . . . ?
N00A C012 C017 C01T 178.1(5) . . . . ?
N00B Al02 O004 Al03 -50.6(3) . . . . ?
N00B Al02 O004 B01I 77.1(3) . . . . ?
N00B Al02 O006 Al01 -66.91(16) . . . 2_656 ?
N00B Al02 O006 Al01 146.11(15) . . . . ?
N00B N00F C014 C01A 0.3(4) . . . . ?
N00B N00F B01C O007 12.7(4) . . . . ?
N00B N00F B01C N00K -98.5(3) . . . . ?
N00B N00F B01C C00N 135.9(2) . . . . ?
N00B C00X C01A C014 -1.0(5) . . . . ?
N00B C00X C01A C01W 176.2(5) . . . . ?
N00C Al03 O005 Al01 -142.68(14) . . . . ?
N00C Al03 O005 B01E 5.5(2) . . . . ?
N00C Al03 O007 Al02 172.28(11) . . . . ?
N00C Al03 O007 B01C -50.6(3) . . . . ?
N00C N00D C013 C00V -1.3(4) . . . . ?
N00C N00D B01E O005 4.4(4) . . . . ?
N00C N00D B01E N00I 117.4(3) . . . . ?
N00C N00D B01E C011 -123.0(3) . . . . ?
N00C C00R C00V C013 -0.8(4) . . . . ?
N00C C00R C00V C01M 180.0(4) . . . . ?
N00D N00C C00R C00V 0.1(4) . . . . ?
N00E N00G C00P C00T 1.0(4) . . . . ?
N00E C00O C00T C00P 0.3(4) . . . . ?
N00E C00O C00T C01O -179.1(4) . . . . ?
N00F N00B C00X C01A 1.2(4) . . . . ?
N00F C014 C01A C00X 0.4(5) . . . . ?
N00F C014 C01A C01W -176.9(5) . . . . ?
N00G Al03 O004 Al02 154.56(12) . . . . ?
N00G Al03 O004 B01I 23.5(2) . . . . ?
N00G Al03 O005 Al01 125.09(13) . . . . ?
N00G Al03 O005 B01E -86.7(2) . . . . ?
N00G Al03 O007 Al02 -68.9(2) . . . . ?
N00G Al03 O007 B01C 68.3(4) . . . . ?
N00G N00E C00O C00T 0.3(4) . . . . ?
N00G N00E B01I O004 12.0(4) . . . . ?
N00G N00E B01I N00J -98.6(3) . . . . ?
N00G N00E B01I C00Q 139.9(3) . . . . ?
N00G C00P C00T C00O -0.8(4) . . . . ?
N00G C00P C00T C01O 178.5(4) . . . . ?
N00H Al02 O004 Al03 -103.53(11) . . . . ?
N00H Al02 O004 B01I 24.2(2) . . . . ?
N00H Al02 O006 Al01 -60.2(6) . . . . ?
N00H Al02 O006 Al01 86.8(6) . . . 2_656 ?
N00H N00J C00Y C00U 0.0(4) . . . . ?
N00H N00J B01I O004 13.8(3) . . . . ?
N00H N00J B01I N00E 125.0(3) . . . . ?
N00H N00J B01I C00Q -115.4(3) . . . . ?
N00I N008 C00W C016 0.3(4) . . . . ?
N00I C015 C016 C00W -0.5(5) . . . . ?
N00I C015 C016 C01P 179.5(5) . . . . ?
N00J N00H C00Z C00U 0.2(4) . . . . ?
N00K N00L C01B C01D 0.1(4) . . . . ?
N00K C018 C01D C01B -0.8(4) . . . . ?
N00K C018 C01D C01X -176.5(4) . . . . ?
N00L Al03 O004 Al02 74.34(11) . . . . ?
N00L Al03 O004 B01I -56.7(2) . . . . ?
N00L Al03 O005 Al01 -100.7(4) . . . . ?
N00L Al03 O005 B01E 47.5(5) . . . . ?
N00L Al03 O007 Al02 -106.90(12) . . . . ?
N00L Al03 O007 B01C 30.2(3) . . . . ?
N00L N00K C018 C01D 1.0(4) . . . . ?
N00L N00K B01C O007 18.5(4) . . . . ?
N00L N00K B01C N00F 129.5(3) . . . . ?
N00L N00K B01C C00N -108.7(3) . . . . ?
N00L C01B C01D C018 0.4(5) . . . . ?
N00L C01B C01D C01X 175.8(5) . . . . ?
F00M C01K C01L C01F 177.3(3) . . . . ?
C00N C019 C01K F00M -177.2(4) . . . . ?
C00N C019 C01K C01L 0.0 . . . . ?
C019 C00N C010 C01F 0.0 . . . . ?
C019 C00N B01C O007 -165.8(2) . . . . ?
C019 C00N B01C N00F 78.3(3) . . . . ?
C019 C00N B01C N00K -44.4(3) . . . . ?
C019 C01K C01L C01F 0.0 . . . . ?
C01K C01L C01F C010 0.0 . . . . ?
C01L C01F C010 C00N 0.0 . . . . ?
C010 C00N C019 C01K 0.0 . . . . ?
C010 C00N B01C O007 20.4(3) . . . . ?
C010 C00N B01C N00F -95.5(2) . . . . ?
C010 C00N B01C N00K 141.8(2) . . . . ?
C00O N00E N00G Al03 -174.5(2) . . . . ?
C00O N00E N00G C00P -0.8(4) . . . . ?
C00O N00E B01I O004 -169.2(4) . . . . ?
C00O N00E B01I N00J 80.2(5) . . . . ?
C00O N00E B01I C00Q -41.3(5) . . . . ?
C00Q C01N C01Y C01V 0.0 . . . . ?
C00Q C01N C01Y F020 168.7(6) . . . . ?
C01N C00Q C01H C01R 0.0 . . . . ?
C01N C00Q B01I O004 69.8(3) . . . . ?
C01N C00Q B01I N00E -49.4(3) . . . . ?
C01N C00Q B01I N00J -169.6(2) . . . . ?
C01N C01Y C01V C01R 0.0 . . . . ?
C01Y C01V C01R C01H 0.0 . . . . ?
C01Y C01V C01R F023 171.1(7) . . . . ?
C01V C01R C01H C00Q 0.0 . . . . ?
C01H C00Q C01N C01Y 0.0 . . . . ?
C01H C00Q B01I O004 -113.0(3) . . . . ?
C01H C00Q B01I N00E 127.8(2) . . . . ?
C01H C00Q B01I N00J 7.6(3) . . . . ?
C00R N00C N00D C013 0.8(4) . . . . ?
C00R N00C N00D B01E 179.9(3) . . . . ?
C00R C00V C013 N00D 1.3(4) . . . . ?
C00S N009 N00A Al01 174.1(2) . . . . ?
C00S N009 N00A C012 0.2(4) . . . . ?
C00W N008 N00I C015 -0.7(4) . . . . ?
C00W N008 N00I B01E -176.4(3) . . . . ?
C00X N00B N00F C014 -1.0(4) . . . . ?
C00X N00B N00F B01C -175.3(3) . . . . ?
C00Y N00J B01I O004 -164.3(4) . . . . ?
C00Y N00J B01I N00E -53.1(5) . . . . ?
C00Y N00J B01I C00Q 66.5(5) . . . . ?
C00Y C00U C00Z N00H -0.2(4) . . . . ?
C00Z N00H N00J C00Y -0.1(4) . . . . ?
C00Z N00H N00J B01I -178.8(3) . . . . ?
C00Z C00U C00Y N00J 0.1(4) . . . . ?
C011 C01J C01S C01Z 0.0 . . . . ?
C011 C01J C01S F021 177.3(6) . . . . ?
C01J C011 C01G C01Q 0.0 . . . . ?
C01J C011 B01E O005 -66.6(3) . . . . ?
C01J C011 B01E N00D 53.9(3) . . . . ?
C01J C011 B01E N00I 172.2(2) . . . . ?
C01J C01S C01Z C01Q 0.0 . . . . ?
C01S C01Z C01Q C01G 0.0 . . . . ?
C01S C01Z C01Q F022 -176.3(7) . . . . ?
C01Z C01Q C01G C011 0.0 . . . . ?
C01G C011 C01J C01S 0.0 . . . . ?
C01G C011 B01E O005 112.9(3) . . . . ?
C01G C011 B01E N00D -126.6(2) . . . . ?
C01G C011 B01E N00I -8.2(3) . . . . ?
C013 N00D B01E O005 -176.7(4) . . . . ?
C013 N00D B01E N00I -63.8(5) . . . . ?
C013 N00D B01E C011 55.9(5) . . . . ?
C014 N00F B01C O007 -159.6(4) . . . . ?
C014 N00F B01C N00K 89.1(5) . . . . ?
C014 N00F B01C C00N -36.5(5) . . . . ?
C015 N00I B01E O005 166.9(4) . . . . ?
C015 N00I B01E N00D 53.3(5) . . . . ?
C015 N00I B01E C011 -64.8(5) . . . . ?
C018 N00K N00L Al03 174.6(2) . . . . ?
C018 N00K N00L C01B -0.7(4) . . . . ?
C018 N00K B01C O007 -155.5(4) . . . . ?
C018 N00K B01C N00F -44.6(5) . . . . ?
C018 N00K B01C C00N 77.2(5) . . . . ?
B01C N00F C014 C01A 173.0(4) . . . . ?
B01C N00K N00L Al03 -1.1(3) . . . . ?
B01C N00K N00L C01B -176.3(3) . . . . ?
B01C N00K C018 C01D 175.1(4) . . . . ?
B01C C00N C019 C01K -173.6(2) . . . . ?
B01C C00N C010 C01F 173.9(2) . . . . ?
B01E N00D C013 C00V 179.7(3) . . . . ?
B01E N00I C015 C016 175.1(4) . . . . ?
B01E C011 C01J C01S 179.5(3) . . . . ?
B01E C011 C01G C01Q -179.5(3) . . . . ?
B01I N00E N00G Al03 4.5(3) . . . . ?
B01I N00E N00G C00P 178.3(3) . . . . ?
B01I N00E C00O C00T -178.5(3) . . . . ?
B01I N00J C00Y C00U 178.2(3) . . . . ?
B01I C00Q C01N C01Y 177.2(3) . . . . ?
B01I C00Q C01H C01R -177.1(3) . . . . ?
C01M C00V C013 N00D -179.5(4) . . . . ?
C01U C00U C00Y N00J -178.9(4) . . . . ?
C01U C00U C00Z N00H 178.8(4) . . . . ?
F020 C01Y C01V C01R -169.5(6) . . . . ?
F021 C01S C01Z C01Q -177.4(6) . . . . ?
F022 C01Q C01G C011 176.1(7) . . . . ?
F023 C01R C01H C00Q -170.6(7) . . . . ?

_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 0.087 0.750 16.1 0.5 ?
2 0.010 0.216 0.183 8.6 0.0 ?
3 -0.010 0.216 0.317 8.6 0.0 ?
4 -0.250 0.250 0.000 217.0 40.2 ?
5 0.250 0.250 0.500 217.0 40.2 ?
6 0.000 0.459 0.250 25.4 0.0 ?
7 0.060 0.398 0.111 7.1 0.0 ?
8 -0.060 0.398 0.389 7.1 0.0 ?
9 0.000 0.541 0.750 25.4 0.0 ?
10 0.060 0.602 0.611 7.1 0.0 ?
11 -0.060 0.602 0.889 7.1 0.0 ?
12 -0.250 0.750 0.500 217.0 40.2 ?
13 0.250 0.750 1.000 217.0 40.2 ?
14 0.010 0.784 0.683 8.6 -0.0 ?
15 -0.010 0.784 0.817 8.6 0.0 ?
16 0.000 0.913 0.250 16.1 0.4 ?
17 0.440 0.102 0.889 7.1 0.0 ?
18 0.440 0.898 0.389 7.1 0.0 ?
19 0.500 0.041 0.750 25.4 0.0 ?
20 0.500 0.959 0.250 25.4 0.0 ?
21 0.500 0.413 0.250 16.1 0.4 ?
22 0.500 0.587 0.750 16.1 0.5 ?
23 0.490 0.284 0.817 8.6 0.0 ?
24 0.490 0.716 0.317 8.6 0.0 ?
25 0.510 0.284 0.683 8.6 -0.0 ?
26 0.510 0.716 0.183 8.6 0.0 ?
27 0.560 0.102 0.611 7.1 0.0 ?
28 0.560 0.898 0.111 7.1 0.0 ?

_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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.470
####################################################################### 
# 
# 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-127
_database_code_depnum_ccdc_archive 'CCDC 2234659'
loop_
_audit_author_name
_audit_author_address
'Jian-Bing Chen'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H67 Al4 B4 F25 N22 O5, C2 H3 N'
_chemical_formula_sum            'C78 H70 Al4 B4 F24 N23 O5'
_chemical_formula_weight         2016.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C N B O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.79590(10)
_cell_length_b                   15.0054(2)
_cell_length_c                   22.6105(3)
_cell_angle_alpha                81.1480(10)
_cell_angle_beta                 82.3220(10)
_cell_angle_gamma                68.3070(10)
_cell_volume                     4592.75(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58928
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.0650
_cell_measurement_theta_min      1.8520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56142
_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            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96869
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.084
_diffrn_reflns_theta_min         2.773
_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 0.995
_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     53.00 150.00   0.50    0.08    --   76.10  57.00  60.00  194
  2  ω     53.00 150.00   0.50    0.08    --   76.10  57.00 150.00  194
  3  ω     53.00 153.00   0.50    0.08    --   76.10  38.00 -30.00  200
  4  ω     53.00 150.00   0.50    0.08    --   76.10  57.00 -90.00  194
  5  ω     53.00 150.00   0.50    0.08    --   76.10  57.00-120.00  194
  6  ω    -40.00   8.00   0.50    0.05    --   -0.94  99.00 -63.00   96
  7  ω    -30.00  73.00   0.50    0.05    --   -0.94  77.00-150.00  206
  8  ω   -107.00  -4.00   0.50    0.08    --  -77.97  77.00  60.00  206
  9  ω    -96.00  -4.00   0.50    0.08    --  -77.97  57.00  60.00  184
 10  ω   -112.00 -20.00   0.50    0.08    --  -77.97 125.00  60.00  184
 11  ω   -105.00  -3.00   0.50    0.08    --  -77.97  99.00 -63.00  204
 12  ω    -30.00  73.00   0.50    0.05    --   -0.94  77.00 120.00  206
 13  ω    -71.00  -1.00   0.50    0.08    --  -77.97  38.00  60.00  140
 14  ω   -152.00 -88.00   0.50    0.08    --  -77.97 -99.00  60.00  128
 15  ω   -152.00 -88.00   0.50    0.08    --  -77.97 -99.00 120.00  128
 16  ω   -152.00 -88.00   0.50    0.08    --  -77.97 -99.00-169.00  128
 17  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00-169.00   94
 18  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00-180.00   94
 19  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00   0.00   94
 20  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00  30.00   94
 21  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00  60.00   94
 22  ω     -8.00  39.00   0.50    0.05    --   -0.94 -99.00 120.00   94
 23  ω    -74.00  21.00   0.50    0.05    --   -0.94 -57.00 120.00  190
 24  ω    -74.00  21.00   0.50    0.05    --   -0.94 -57.00  30.00  190
 25  ω     -1.00  71.00   0.50    0.08    --   76.10 -38.00   0.00  144
 26  ω     20.00 112.00   0.50    0.08    --   76.10-125.00   0.00  184
 27  ω     20.00 112.00   0.50    0.08    --   76.10-125.00-180.00  184
 28  ω     20.00 112.00   0.50    0.08    --   76.10-125.00-120.00  184
 29  ω      2.00 106.00   0.50    0.08    --   76.10 -99.00-169.00  208
 30  ω     79.00 150.00   0.50    0.08    --   76.10 125.00 -90.00  142
 31  ω     88.00 151.00   0.50    0.08    --   76.10  99.00 -63.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335989000
_diffrn_orient_matrix_UB_12      -0.0915552000
_diffrn_orient_matrix_UB_13      0.0254281000
_diffrn_orient_matrix_UB_21      0.0080692000
_diffrn_orient_matrix_UB_22      0.0304799000
_diffrn_orient_matrix_UB_23      0.0510145000
_diffrn_orient_matrix_UB_31      -0.0914416000
_diffrn_orient_matrix_UB_32      0.0058907000
_diffrn_orient_matrix_UB_33      0.0192191000
_diffrn_oxdiff_digest_frames     
;
017bcdaa6c39a8a047b342fc6bc9f240fd0490259b2
;
_diffrn_oxdiff_digest_hkl        
;
01a91753baab5c90be02701702ae07262eeb8d
;
_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                17459
_reflns_number_total             20293
_reflns_odcompleteness_completeness 99.95
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.097
_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     1220
_refine_ls_number_reflns         20293
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.165
_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)+(0.1113P)²+8.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N00I, N00J, N00L, N00O, N00Q, N00V, C01G, C01L, C01Q, C01R, C01T, N01U, C01W,
 C01Z, C028, C02F, C02G, C02N, C02Z, C033, B035, C036, C037, C03A, C03B, C03D,
 C03I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03F, H03F, C03H, F1, F2, C3, F4
 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(N0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2AA) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4AA) \\sim Ueq, Uanis(F5AA)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F5(0.5) F3AA(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C02I(H02I), C02L(H02L), C01E(H01E), C01A(H01A), C01B(H01B), C027(H027),
 C02E(H02E), C01N(H01N), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C033(H033), C036(H036), C02Z(H02Z), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W), C022(H022), C024(H024),
 C025(H025), C026(H026), C028(H028), C02R(H02R), C03F(H03F), C02C(H02C),
 C02B(H02B), C02H(H02H), C02O(H02O), C03I(H03Q)
5.b Fitted hexagon refined as free rotating group:
 C018(C02I,C02S,C02L,C01M,C01E), C01C(C027,C02D,C02E,C02K,C01N), C01L(C033,
 C03D,C036,C037,C02Z), C029(C02R,C03H,C03F,C031,C02C)
5.c Idealised Me refined as rotating group:
 C02N(H02A,H02D,H02F), C02P(H02G,H02J,H02K), C02Q(H02M,H02N,H02P), C02T(H02Q,
 H02S,H02T), C02U(H02U,H02V,H02W), C032(H03A,H03B,H03C), C034(H03D,H03E,H03G),
 C038(H03H,H03I,H03J), C03A(H03K,H03L,H03M), C03B(H03N,H03O,H03P), C03L(H03R,
 H03S,H03T), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.28314(5) 0.49308(5) 0.28201(3) 0.01771(16) Uani 1 1 d . . . . .
Al02 Al 0.42950(5) 0.26316(5) 0.29004(4) 0.01933(16) Uani 1 1 d . . . . .
Al03 Al 0.50798(5) 0.44968(5) 0.28203(4) 0.01917(16) Uani 1 1 d . . . . .
Al04 Al 0.39398(5) 0.43832(5) 0.17451(3) 0.01874(16) Uani 1 1 d . . . . .
F005 F 0.28473(13) 0.39147(14) 0.50704(8) 0.0328(4) Uani 1 1 d . . . . .
F006 F -0.03274(14) 0.09515(14) 0.32886(10) 0.0394(5) Uani 1 1 d . . . . .
O007 O 0.40200(13) 0.47823(12) 0.24435(8) 0.0189(4) Uani 1 1 d . . . . .
O008 O 0.30686(13) 0.35971(13) 0.30265(8) 0.0194(4) Uani 1 1 d . . . . .
O009 O 0.25512(13) 0.48882(13) 0.20151(8) 0.0198(4) Uani 1 1 d . . . . .
O00A O 0.43851(13) 0.30482(13) 0.20710(8) 0.0206(4) Uani 1 1 d . . . . .
F00B F 0.10043(14) 0.02906(14) 0.37240(10) 0.0385(4) Uani 1 1 d . . . . .
F00C F 0.31680(15) 0.27497(15) 0.57870(9) 0.0415(5) Uani 1 1 d . . . . .
F00D F 0.35534(15) 0.39817(15) 0.58281(9) 0.0396(4) Uani 1 1 d . . . . .
O00E O 0.50740(13) 0.32457(13) 0.31473(8) 0.0203(4) Uani 1 1 d . . . . .
F00F F -0.01638(17) 0.14805(16) 0.40788(10) 0.0470(5) Uani 1 1 d . . . . .
F00G F 0.80139(16) 0.19322(19) 0.21671(13) 0.0588(7) Uani 1 1 d . . . . .
N00H N 0.53326(16) 0.42604(16) 0.15351(10) 0.0210(4) Uani 1 1 d . . . . .
N00I N 0.35555(16) 0.56811(16) 0.12004(10) 0.0211(4) Uani 1 1 d . U . . .
N00J N 0.25762(16) 0.61311(16) 0.11892(10) 0.0221(4) Uani 1 1 d . U . . .
N00K N 0.42628(16) 0.50536(16) 0.35410(10) 0.0214(4) Uani 1 1 d . . . . .
N00L N 0.22172(16) 0.63723(16) 0.26105(10) 0.0210(4) Uani 1 1 d . U . . .
N00M N 0.63304(16) 0.40899(16) 0.31847(10) 0.0223(4) Uani 1 1 d . . . . .
N00N N 0.55804(17) 0.14694(16) 0.29969(11) 0.0233(5) Uani 1 1 d . . . . .
N00O N 0.51004(17) 0.59206(16) 0.25807(11) 0.0234(5) Uani 1 1 d . U . . .
N00P N 0.29382(16) 0.25858(17) 0.39329(10) 0.0215(4) Uani 1 1 d . . . . .
N00Q N 0.16332(16) 0.65746(16) 0.21575(10) 0.0214(4) Uani 1 1 d . U . . .
N00R N 0.38210(16) 0.38513(16) 0.10155(10) 0.0223(4) Uani 1 1 d . . . . .
N00S N 0.32995(16) 0.51607(16) 0.35584(10) 0.0212(4) Uani 1 1 d . . . . .
N00T N 0.38662(16) 0.20774(16) 0.37301(10) 0.0224(5) Uani 1 1 d . . . . .
N00U N 0.66567(16) 0.31385(16) 0.34065(11) 0.0231(5) Uani 1 1 d . . . . .
N00V N 0.15570(16) 0.50629(16) 0.33040(10) 0.0213(4) Uani 1 1 d . U . . .
N00W N 0.58431(16) 0.41997(16) 0.20126(10) 0.0208(4) Uani 1 1 d . . . . .
N00X N 0.15799(16) 0.42436(17) 0.36596(10) 0.0216(4) Uani 1 1 d . . . . .
N00Y N 0.38335(17) 0.16642(16) 0.25897(10) 0.0226(5) Uani 1 1 d . . . . .
N00Z N 0.62619(17) 0.16467(16) 0.32586(11) 0.0235(5) Uani 1 1 d . . . . .
F010 F 0.88825(18) 0.0465(2) 0.20547(16) 0.0770(9) Uani 1 1 d . . . . .
N011 N 0.41157(17) 0.28745(17) 0.10670(11) 0.0247(5) Uani 1 1 d . . . . .
N012 N 0.38800(18) 0.17347(17) 0.19838(11) 0.0248(5) Uani 1 1 d . . . . .
F013 F 0.7663(2) 0.0547(2) 0.53199(12) 0.0823(10) Uani 1 1 d . . . . .
F014 F 0.7184(2) 0.15818(18) 0.59526(14) 0.0725(9) Uani 1 1 d . . . . .
F015 F 0.87573(19) 0.1560(2) 0.13118(15) 0.0786(9) Uani 1 1 d . . . . .
F016 F 0.1411(3) 0.3414(3) 0.12955(11) 0.0838(11) Uani 1 1 d . . . . .
F017 F 0.6582(2) 0.0514(2) 0.60160(15) 0.0802(10) Uani 1 1 d . . . . .
C018 C 0.17205(13) 0.28172(13) 0.31157(7) 0.0225(5) Uani 1 1 d . . . . .
C02I C 0.15841(14) 0.30654(13) 0.25074(7) 0.0275(6) Uani 1 1 d G . . . .
H02I H 0.187257 0.348896 0.227355 0.033 Uiso 1 1 calc R . . . .
C02S C 0.10255(16) 0.26941(15) 0.22413(6) 0.0335(7) Uani 1 1 d G . . . .
C02L C 0.06034(15) 0.20744(15) 0.25835(8) 0.0328(6) Uani 1 1 d G . . . .
H02L H 0.022161 0.182060 0.240163 0.039 Uiso 1 1 calc R . . . .
C01M C 0.07398(13) 0.18261(13) 0.31918(8) 0.0261(6) Uani 1 1 d G . . . .
C01E C 0.12983(13) 0.21975(13) 0.34579(6) 0.0236(5) Uani 1 1 d G . . . .
H01E H 0.139159 0.202780 0.387364 0.028 Uiso 1 1 calc R . . . .
C01A C 0.7026(2) 0.4427(2) 0.32438(13) 0.0258(6) Uani 1 1 d . . . . .
H01A H 0.699051 0.507189 0.311832 0.031 Uiso 1 1 calc R . . . .
C01B C 0.4388(2) 0.5359(2) 0.40400(12) 0.0236(5) Uani 1 1 d . . . . .
H01B H 0.499309 0.535795 0.413883 0.028 Uiso 1 1 calc R . . . .
C01C C 0.55934(12) 0.25151(13) 0.42510(5) 0.0222(5) Uani 1 1 d . . . . .
C027 C 0.46838(10) 0.30329(12) 0.45173(7) 0.0236(5) Uani 1 1 d G . . . .
H027 H 0.419228 0.347163 0.427557 0.028 Uiso 1 1 calc R . . . .
C02D C 0.44932(10) 0.29087(13) 0.51373(7) 0.0257(6) Uani 1 1 d G . . . .
C02E C 0.52123(13) 0.22667(14) 0.54909(5) 0.0298(6) Uani 1 1 d G . . . .
H02E H 0.508212 0.218188 0.591467 0.036 Uiso 1 1 calc R . . . .
C02K C 0.61220(11) 0.17489(13) 0.52246(7) 0.0285(6) Uani 1 1 d G . . . .
C01N C 0.63126(10) 0.18731(12) 0.46047(7) 0.0251(5) Uani 1 1 d G . . . .
H01N H 0.693426 0.151920 0.442266 0.030 Uiso 1 1 calc R . . . .
C01D C 0.3513(2) 0.5678(2) 0.43920(13) 0.0247(5) Uani 1 1 d . . . . .
C01F C 0.3569(2) 0.4173(2) 0.04505(13) 0.0258(6) Uani 1 1 d . . . . .
H01F H 0.333309 0.483308 0.029027 0.031 Uiso 1 1 calc R . . . .
C01G C 0.2855(2) 0.5529(2) 0.40703(12) 0.0232(5) Uani 1 1 d . U . . .
H01G H 0.218292 0.566786 0.419531 0.028 Uiso 1 1 calc R . . . .
C01H C 0.59610(19) 0.4127(2) 0.10427(13) 0.0242(5) Uani 1 1 d . . . . .
H01H H 0.579283 0.412626 0.065177 0.029 Uiso 1 1 calc R . . . .
C01I C 0.6896(2) 0.3990(2) 0.11843(13) 0.0268(6) Uani 1 1 d . . . . .
C01J C 0.2725(2) 0.2166(2) 0.44770(12) 0.0250(5) Uani 1 1 d . . . . .
H01J H 0.211918 0.238393 0.471186 0.030 Uiso 1 1 calc R . . . .
C01K C 0.7811(2) 0.3712(2) 0.35128(14) 0.0281(6) Uani 1 1 d . . . . .
C01L C 0.08976(11) 0.58101(16) 0.14831(8) 0.0237(5) Uani 1 1 d . U . . .
C033 C 0.07090(13) 0.5989(2) 0.08818(7) 0.0387(8) Uani 1 1 d G U . . .
H033 H 0.120965 0.602226 0.057836 0.046 Uiso 1 1 calc R . . . .
C03D C -0.02120(15) 0.6121(2) 0.07244(7) 0.0508(10) Uani 1 1 d G U . . .
C036 C -0.09445(12) 0.6073(2) 0.11684(9) 0.0411(8) Uani 1 1 d G U . . .
H036 H -0.157395 0.616239 0.106079 0.049 Uiso 1 1 calc R . . . .
C037 C -0.07559(13) 0.5893(2) 0.17697(8) 0.0442(9) Uani 1 1 d G U . . .
C02Z C 0.01651(14) 0.5762(2) 0.19271(6) 0.0398(8) Uani 1 1 d G U . . .
H02Z H 0.029399 0.563959 0.233804 0.048 Uiso 1 1 calc R . . . .
C01O C 0.3531(2) 0.1366(2) 0.46400(13) 0.0263(6) Uani 1 1 d . . . . .
C01P C 0.4049(2) 0.2595(2) 0.05434(14) 0.0293(6) Uani 1 1 d . . . . .
H01P H 0.421549 0.194590 0.046697 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.1040(2) 0.7506(2) 0.21270(13) 0.0255(5) Uani 1 1 d . U . . .
H01Q H 0.056516 0.781977 0.184588 0.031 Uiso 1 1 calc R . . . .
C01R C 0.1982(2) 0.7188(2) 0.28623(13) 0.0248(5) Uani 1 1 d . U . . .
H01R H 0.228188 0.725072 0.319208 0.030 Uiso 1 1 calc R . . . .
C01S C 0.0764(2) 0.4424(2) 0.40361(13) 0.0270(6) Uani 1 1 d . . . . .
H01S H 0.060641 0.396274 0.432642 0.032 Uiso 1 1 calc R . . . .
C01T C 0.2384(2) 0.6915(2) 0.07808(14) 0.0290(6) Uani 1 1 d . U . . .
H01T H 0.175138 0.735238 0.069325 0.035 Uiso 1 1 calc R . . . .
N01U N 0.4651(3) 0.6399(2) 0.20854(14) 0.0443(7) Uani 1 1 d . U . . .
C01V C 0.5950(2) 0.0536(2) 0.29055(14) 0.0269(6) Uani 1 1 d . . . . .
H01V H 0.562008 0.021547 0.273344 0.032 Uiso 1 1 calc R . . . .
C01W C 0.0719(2) 0.5763(2) 0.34655(13) 0.0253(5) Uani 1 1 d . U . . .
H01W H 0.051585 0.641517 0.328849 0.030 Uiso 1 1 calc R . . . .
C01X C 0.0316(2) 0.1144(2) 0.35642(15) 0.0299(6) Uani 1 1 d . . . . .
C01Y C 0.3701(2) 0.3401(2) 0.01324(13) 0.0282(6) Uani 1 1 d . . . . .
C01Z C 0.1235(2) 0.7935(2) 0.25731(14) 0.0263(6) Uani 1 1 d . U . . .
F020 F 0.1102(4) 0.2146(3) 0.13224(12) 0.1185(18) Uani 1 1 d . . . . .
C021 C 0.6891(2) 0.0099(2) 0.30990(14) 0.0300(6) Uani 1 1 d . . . . .
C022 C 0.4224(2) 0.1343(2) 0.41534(13) 0.0254(6) Uani 1 1 d . . . . .
H022 H 0.486289 0.087044 0.412641 0.031 Uiso 1 1 calc R . . . .
C023 C 0.3520(2) 0.3387(2) 0.54464(13) 0.0292(6) Uani 1 1 d . . . . .
C024 C 0.67745(19) 0.4042(2) 0.17985(13) 0.0241(5) Uani 1 1 d . . . . .
H024 H 0.728323 0.397597 0.203660 0.029 Uiso 1 1 calc R . . . .
C025 C 0.7050(2) 0.0831(2) 0.33213(14) 0.0296(6) Uani 1 1 d . . . . .
H025 H 0.762657 0.076878 0.349192 0.035 Uiso 1 1 calc R . . . .
C026 C 0.3445(2) 0.0990(2) 0.28004(14) 0.0273(6) Uani 1 1 d . . . . .
H026 H 0.333425 0.078931 0.321431 0.033 Uiso 1 1 calc R . . . .
C028 C 0.3969(2) 0.6187(2) 0.07857(13) 0.0253(5) Uani 1 1 d . U . . .
H028 H 0.465183 0.602692 0.069385 0.030 Uiso 1 1 calc R . . . .
C029 C 0.56619(11) 0.15821(12) 0.15405(10) 0.0280(6) Uani 1 1 d . . . . .
C02R C 0.58239(14) 0.07452(14) 0.12849(11) 0.0386(7) Uani 1 1 d G . . . .
H02R H 0.528888 0.062007 0.117391 0.046 Uiso 1 1 calc R . . . .
C03H C 0.67688(17) 0.00915(13) 0.11918(12) 0.0493(10) Uani 1 1 d G U . . .
C03F C 0.75516(12) 0.02746(14) 0.13542(12) 0.0502(10) Uani 1 1 d G U . . .
H03F H 0.819738 -0.017225 0.129058 0.060 Uiso 1 1 calc R U . . .
C031 C 0.73897(12) 0.11114(15) 0.16098(11) 0.0399(8) Uani 1 1 d G . . . .
C02C C 0.64448(14) 0.17652(12) 0.17030(9) 0.0304(6) Uani 1 1 d G . . . .
H02C H 0.633413 0.233711 0.187765 0.036 Uiso 1 1 calc R . . . .
C02B C 0.3518(2) 0.1116(2) 0.18233(14) 0.0320(6) Uani 1 1 d . . . . .
H02B H 0.347139 0.103071 0.142225 0.038 Uiso 1 1 calc R . . . .
C02F C 0.3254(2) 0.6984(2) 0.05079(14) 0.0297(6) Uani 1 1 d . U . . .
C02G C 0.0190(2) 0.5392(2) 0.39314(13) 0.0286(6) Uani 1 1 d . U . . .
C02H C 0.7542(2) 0.2908(2) 0.36067(14) 0.0278(6) Uani 1 1 d . . . . .
H02H H 0.792360 0.228852 0.378487 0.033 Uiso 1 1 calc R . . . .
C02J C 0.5124(3) 0.7435(2) 0.24419(16) 0.0361(7) Uani 1 1 d . . . . .
C02M C 0.3227(2) 0.0623(2) 0.23322(15) 0.0308(6) Uani 1 1 d . . . . .
C02N C 0.0744(2) 0.8949(2) 0.27176(17) 0.0356(7) Uani 1 1 d . U . . .
H02A H 0.073740 0.939380 0.235095 0.053 Uiso 1 1 calc GR . . . .
H02D H 0.109927 0.907171 0.301297 0.053 Uiso 1 1 calc GR . . . .
H02F H 0.007182 0.904708 0.288385 0.053 Uiso 1 1 calc GR . . . .
C02O C 0.5340(3) 0.6567(2) 0.27968(16) 0.0346(7) Uani 1 1 d . . . . .
H02O H 0.563371 0.644080 0.316416 0.042 Uiso 1 1 calc R . . . .
C02P C 0.3315(2) 0.6081(2) 0.49847(13) 0.0305(6) Uani 1 1 d . . . . .
H02G H 0.392374 0.608472 0.510804 0.046 Uiso 1 1 calc GR . . . .
H02J H 0.305312 0.567839 0.528831 0.046 Uiso 1 1 calc GR . . . .
H02K H 0.283921 0.674145 0.494404 0.046 Uiso 1 1 calc GR . . . .
C02Q C 0.7815(2) 0.3819(3) 0.07750(15) 0.0357(7) Uani 1 1 d . . . . .
H02M H 0.787476 0.333334 0.051314 0.054 Uiso 1 1 calc GR . . . .
H02N H 0.837822 0.358837 0.101532 0.054 Uiso 1 1 calc GR . . . .
H02P H 0.779101 0.442380 0.052906 0.054 Uiso 1 1 calc GR . . . .
C02T C 0.3639(3) 0.0706(2) 0.52152(14) 0.0346(7) Uani 1 1 d . . . . .
H02Q H 0.404537 0.084993 0.546763 0.052 Uiso 1 1 calc GR . . . .
H02S H 0.394825 0.003441 0.512697 0.052 Uiso 1 1 calc GR . . . .
H02T H 0.299362 0.080025 0.542743 0.052 Uiso 1 1 calc GR . . . .
C02U C 0.8709(2) 0.3817(3) 0.36843(18) 0.0392(8) Uani 1 1 d . . . . .
H02U H 0.921637 0.368221 0.334921 0.059 Uiso 1 1 calc GR . . . .
H02V H 0.894676 0.335912 0.403751 0.059 Uiso 1 1 calc GR . . . .
H02W H 0.855211 0.447639 0.377797 0.059 Uiso 1 1 calc GR . . . .
F02W F -0.0019(3) 0.3458(4) 0.14948(17) 0.1308(19) Uani 1 1 d . . . . .
C02Y C 0.6899(3) 0.1104(2) 0.56201(15) 0.0366(7) Uani 1 1 d . . . . .
B030 B 0.2353(2) 0.3310(2) 0.34199(13) 0.0206(6) Uani 1 1 d . . . . .
C032 C 0.3517(3) 0.3414(3) -0.05072(15) 0.0383(7) Uani 1 1 d . . . . .
H03A H 0.293622 0.325023 -0.051404 0.057 Uiso 1 1 calc GR . . . .
H03B H 0.408256 0.294054 -0.070382 0.057 Uiso 1 1 calc GR . . . .
H03C H 0.341332 0.405918 -0.072091 0.057 Uiso 1 1 calc GR . . . .
C034 C 0.7574(3) -0.0925(2) 0.30603(18) 0.0405(8) Uani 1 1 d . . . . .
H03D H 0.726028 -0.136856 0.327360 0.061 Uiso 1 1 calc GR . . . .
H03E H 0.817419 -0.103109 0.324411 0.061 Uiso 1 1 calc GR . . . .
H03G H 0.773319 -0.104369 0.263788 0.061 Uiso 1 1 calc GR . . . .
B035 B 0.1922(2) 0.5768(2) 0.17119(14) 0.0212(6) Uani 1 1 d . U . . .
C038 C 0.2740(3) -0.0108(3) 0.23703(18) 0.0422(8) Uani 1 1 d . . . . .
H03H H 0.272927 -0.042397 0.278272 0.063 Uiso 1 1 calc GR . . . .
H03I H 0.310513 -0.059289 0.209739 0.063 Uiso 1 1 calc GR . . . .
H03J H 0.207042 0.021723 0.225553 0.063 Uiso 1 1 calc GR . . . .
B039 B 0.5856(2) 0.2658(2) 0.35099(14) 0.0220(6) Uani 1 1 d . . . . .
C03A C -0.0795(2) 0.5915(3) 0.42297(17) 0.0414(8) Uani 1 1 d . U . . .
H03K H -0.127526 0.616760 0.392915 0.062 Uiso 1 1 calc GR . . . .
H03L H -0.076733 0.645051 0.441662 0.062 Uiso 1 1 calc GR . . . .
H03M H -0.098711 0.546792 0.453814 0.062 Uiso 1 1 calc GR . . . .
C03B C 0.3388(3) 0.7744(3) 0.00255(18) 0.0451(9) Uani 1 1 d . U . . .
H03N H 0.275465 0.815018 -0.012257 0.068 Uiso 1 1 calc GR . . . .
H03O H 0.383168 0.743422 -0.030631 0.068 Uiso 1 1 calc GR . . . .
H03P H 0.366491 0.814460 0.019086 0.068 Uiso 1 1 calc GR . . . .
B03C B 0.4524(2) 0.2336(2) 0.16767(14) 0.0227(6) Uani 1 1 d . . . . .
C03E C 0.8247(3) 0.1274(3) 0.1786(2) 0.0515(11) Uani 1 1 d . . . . .
C03G C 0.0887(4) 0.2925(3) 0.15919(18) 0.0558(11) Uani 1 1 d . . . . .
C03I C 0.4643(3) 0.7306(3) 0.19846(19) 0.0508(10) Uani 1 1 d . U . . .
H03Q H 0.436361 0.777546 0.166309 0.061 Uiso 1 1 calc R . . . .
C03L C 0.5302(3) 0.8322(3) 0.2535(2) 0.0521(10) Uani 1 1 d . . . . .
H03R H 0.491789 0.858016 0.289896 0.078 Uiso 1 1 calc GR . . . .
H03S H 0.510837 0.880969 0.218820 0.078 Uiso 1 1 calc GR . . . .
H03T H 0.599749 0.815758 0.257883 0.078 Uiso 1 1 calc GR . . . .
F1 F 0.6282(4) -0.1155(3) 0.1044(3) 0.138(2) Uani 1 1 d . U . . .
F2 F 0.7759(4) -0.1448(3) 0.0956(4) 0.187(3) Uani 1 1 d . U . . .
C3 C 0.6932(4) -0.0793(3) 0.0893(3) 0.0760(16) Uani 1 1 d . U . . .
F4 F 0.6959(6) -0.0620(4) 0.0304(2) 0.173(3) Uani 1 1 d . U . . .
N0AA N 0.0095(6) 0.8920(6) 0.0685(5) 0.180(5) Uani 1 1 d . U . . .
C2 C 0.0823(8) 1.0622(9) 0.0479(5) 0.152(4) Uani 1 1 d . U . . .
H2A H 0.153543 1.042739 0.043302 0.229 Uiso 1 1 calc GR . . . .
H2B H 0.055418 1.108226 0.077816 0.229 Uiso 1 1 calc GR . . . .
H2C H 0.055824 1.092662 0.009318 0.229 Uiso 1 1 calc GR . . . .
C1AA C 0.0517(8) 0.9652(10) 0.0706(5) 0.150(4) Uani 1 1 d . U . . .
C6 C -0.1539(5) 0.5842(8) 0.2227(2) 0.127(4) Uani 1 1 d . . . . .
F0AA F -0.1411(2) 0.5774(3) 0.27500(13) 0.0948(12) Uani 1 1 d . . . . .
F1AA F -0.2331(2) 0.5914(4) 0.20667(16) 0.1158(17) Uani 1 1 d . . . . .
F5 F -0.1278(6) 0.4635(6) 0.2336(3) 0.103(3) Uani 0.5 1 d . . P A 1
F3AA F -0.2125(7) 0.7057(8) 0.2318(5) 0.120(3) Uiso 0.5 1 d . . P A 2
F2AA F 0.0201(3) 0.5953(4) -0.02759(14) 0.1040(10) Uani 1 1 d . U . . .
C0AA C -0.0450(4) 0.6381(8) 0.0089(3) 0.118(4) Uani 1 1 d . . . . .
F5AA F -0.1083(4) 0.5910(4) -0.0020(2) 0.1162(14) Uani 1 1 d . U . . .
F4AA F -0.1354(5) 0.7007(5) 0.0015(3) 0.165(2) Uani 1 1 d . U . . .
F3 F -0.0302(6) 0.7257(6) -0.0127(4) 0.184(3) 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
Al01 O007 1.7989(19) . ?
Al01 O008 1.8929(19) . ?
Al01 O009 1.935(2) . ?
Al01 N00L 2.019(2) . ?
Al01 N00S 2.012(2) . ?
Al01 N00V 2.008(2) . ?
Al02 O008 1.876(2) . ?
Al02 O00A 1.887(2) . ?
Al02 O00E 1.899(2) . ?
Al02 N00N 2.061(2) . ?
Al02 N00T 2.051(2) . ?
Al02 N00Y 2.059(2) . ?
Al03 O007 1.7653(19) . ?
Al03 O00E 1.9115(19) . ?
Al03 N00K 1.990(2) . ?
Al03 N00M 1.973(2) . ?
Al03 N00O 2.132(2) . ?
Al03 N00W 2.034(2) . ?
Al04 O007 1.805(2) . ?
Al04 O009 1.9556(19) . ?
Al04 O00A 1.9208(19) . ?
Al04 N00H 1.998(2) . ?
Al04 N00I 2.065(2) . ?
Al04 N00R 1.994(3) . ?
F005 C023 1.333(4) . ?
F006 C01X 1.340(3) . ?
O008 B030 1.437(3) . ?
O009 B035 1.436(3) . ?
O00A B03C 1.435(4) . ?
F00B C01X 1.341(4) . ?
F00C C023 1.347(3) . ?
F00D C023 1.350(4) . ?
O00E B039 1.437(3) . ?
F00F C01X 1.344(4) . ?
F00G C03E 1.329(6) . ?
N00H N00W 1.372(3) . ?
N00H C01H 1.341(4) . ?
N00I N00J 1.356(3) . ?
N00I C028 1.342(3) . ?
N00J C01T 1.343(4) . ?
N00J B035 1.586(4) . ?
N00K N00S 1.370(3) . ?
N00K C01B 1.340(4) . ?
N00L N00Q 1.355(3) . ?
N00L C01R 1.337(4) . ?
N00M N00U 1.363(3) . ?
N00M C01A 1.332(4) . ?
N00N N00Z 1.358(3) . ?
N00N C01V 1.341(4) . ?
N00O N01U 1.345(4) . ?
N00O C02O 1.323(4) . ?
N00P N00T 1.357(3) . ?
N00P C01J 1.347(3) . ?
N00P B030 1.569(4) . ?
N00Q C01Q 1.345(3) . ?
N00Q B035 1.594(4) . ?
N00R N011 1.357(3) . ?
N00R C01F 1.345(4) . ?
N00S C01G 1.342(4) . ?
N00T C022 1.338(3) . ?
N00U C02H 1.348(4) . ?
N00U B039 1.576(4) . ?
N00V N00X 1.353(3) . ?
N00V C01W 1.345(4) . ?
N00W C024 1.344(3) . ?
N00X C01S 1.345(4) . ?
N00X B030 1.565(4) . ?
N00Y N012 1.352(3) . ?
N00Y C026 1.337(4) . ?
N00Z C025 1.347(4) . ?
N00Z B039 1.577(4) . ?
F010 C03E 1.345(4) . ?
N011 C01P 1.342(4) . ?
N011 B03C 1.561(4) . ?
N012 C02B 1.343(4) . ?
N012 B03C 1.573(4) . ?
F013 C02Y 1.306(4) . ?
F014 C02Y 1.315(4) . ?
F015 C03E 1.336(5) . ?
F016 C03G 1.310(5) . ?
F017 C02Y 1.325(4) . ?
C018 C02I 1.3900 . ?
C018 C01E 1.3900 . ?
C018 B030 1.654(3) . ?
C02I C02S 1.3900 . ?
C02S C02L 1.3900 . ?
C02S C03G 1.480(4) . ?
C02L C01M 1.3900 . ?
C01M C01E 1.3900 . ?
C01M C01X 1.490(3) . ?
C01A C01K 1.391(4) . ?
C01B C01D 1.386(4) . ?
C01C C027 1.3900 . ?
C01C C01N 1.3900 . ?
C01C B039 1.668(3) . ?
C027 C02D 1.3900 . ?
C02D C02E 1.3900 . ?
C02D C023 1.483(3) . ?
C02E C02K 1.3900 . ?
C02K C01N 1.3900 . ?
C02K C02Y 1.498(3) . ?
C01D C01G 1.389(4) . ?
C01D C02P 1.503(4) . ?
C01F C01Y 1.395(4) . ?
C01H C01I 1.395(4) . ?
C01I C024 1.387(4) . ?
C01I C02Q 1.500(4) . ?
C01J C01O 1.386(4) . ?
C01K C02H 1.383(4) . ?
C01K C02U 1.501(4) . ?
C01L C033 1.3900 . ?
C01L C02Z 1.3900 . ?
C01L B035 1.643(3) . ?
C033 C03D 1.3900 . ?
C03D C036 1.3900 . ?
C03D C0AA 1.483(6) . ?
C036 C037 1.3900 . ?
C037 C02Z 1.3900 . ?
C037 C6 1.462(5) . ?
C01O C022 1.395(4) . ?
C01O C02T 1.497(4) . ?
C01P C01Y 1.384(4) . ?
C01Q C01Z 1.389(4) . ?
C01R C01Z 1.400(4) . ?
C01S C02G 1.387(4) . ?
C01T C02F 1.384(4) . ?
N01U C03I 1.342(5) . ?
C01V C021 1.399(4) . ?
C01W C02G 1.398(4) . ?
C01Y C032 1.503(4) . ?
C01Z C02N 1.490(4) . ?
F020 C03G 1.316(6) . ?
C021 C025 1.382(4) . ?
C021 C034 1.503(4) . ?
C026 C02M 1.390(4) . ?
C028 C02F 1.397(4) . ?
C029 C02R 1.3900 . ?
C029 C02C 1.3900 . ?
C029 B03C 1.664(3) . ?
C02R C03H 1.3900 . ?
C03H C03F 1.3900 . ?
C03H C3 1.507(5) . ?
C03F C031 1.3900 . ?
C031 C02C 1.3900 . ?
C031 C03E 1.491(5) . ?
C02B C02M 1.378(4) . ?
C02F C03B 1.503(4) . ?
C02G C03A 1.500(4) . ?
C02J C02O 1.373(5) . ?
C02J C03I 1.405(6) . ?
C02J C03L 1.499(5) . ?
C02M C038 1.505(4) . ?
F02W C03G 1.311(6) . ?
F1 C3 1.256(7) . ?
F2 C3 1.263(7) . ?
C3 F4 1.316(8) . ?
N0AA C1AA 1.460(16) . ?
C2 C1AA 1.668(18) . ?
C6 F0AA 1.206(6) . ?
C6 F1AA 1.235(5) . ?
C6 F5 1.691(13) . ?
C6 F3AA 1.737(14) . ?
F2AA C0AA 1.231(8) . ?
C0AA F5AA 1.428(9) . ?
C0AA F4AA 1.336(10) . ?
C0AA F3 1.416(12) . ?
F5AA F4AA 1.555(8) . ?
F4AA F3 1.712(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Al01 O008 95.87(8) . . ?
O007 Al01 O009 81.44(8) . . ?
O007 Al01 N00L 97.45(9) . . ?
O007 Al01 N00S 88.46(9) . . ?
O007 Al01 N00V 175.31(10) . . ?
O008 Al01 O009 91.93(8) . . ?
O008 Al01 N00L 165.14(9) . . ?
O008 Al01 N00S 97.61(9) . . ?
O008 Al01 N00V 82.69(9) . . ?
O009 Al01 N00L 83.58(9) . . ?
O009 Al01 N00S 166.77(9) . . ?
O009 Al01 N00V 103.03(9) . . ?
N00S Al01 N00L 89.33(10) . . ?
N00V Al01 N00L 84.53(9) . . ?
N00V Al01 N00S 87.32(10) . . ?
O008 Al02 O00A 92.42(8) . . ?
O008 Al02 O00E 98.47(9) . . ?
O008 Al02 N00N 165.09(10) . . ?
O008 Al02 N00T 81.00(9) . . ?
O008 Al02 N00Y 97.92(9) . . ?
O00A Al02 O00E 97.96(9) . . ?
O00A Al02 N00N 102.48(9) . . ?
O00A Al02 N00T 162.87(10) . . ?
O00A Al02 N00Y 81.12(9) . . ?
O00E Al02 N00N 80.17(9) . . ?
O00E Al02 N00T 98.64(9) . . ?
O00E Al02 N00Y 163.61(9) . . ?
N00T Al02 N00N 84.52(9) . . ?
N00T Al02 N00Y 84.13(10) . . ?
N00Y Al02 N00N 84.04(10) . . ?
O007 Al03 O00E 93.28(8) . . ?
O007 Al03 N00K 90.27(9) . . ?
O007 Al03 N00M 174.51(10) . . ?
O007 Al03 N00O 91.68(9) . . ?
O007 Al03 N00W 86.44(9) . . ?
O00E Al03 N00K 90.21(9) . . ?
O00E Al03 N00M 84.96(9) . . ?
O00E Al03 N00O 172.01(10) . . ?
O00E Al03 N00W 100.60(9) . . ?
N00K Al03 N00O 83.50(9) . . ?
N00K Al03 N00W 168.86(10) . . ?
N00M Al03 N00K 94.92(10) . . ?
N00M Al03 N00O 90.66(10) . . ?
N00M Al03 N00W 88.78(10) . . ?
N00W Al03 N00O 85.96(9) . . ?
O007 Al04 O009 80.73(8) . . ?
O007 Al04 O00A 92.78(9) . . ?
O007 Al04 N00H 87.28(9) . . ?
O007 Al04 N00I 100.30(9) . . ?
O007 Al04 N00R 175.11(10) . . ?
O009 Al04 N00H 162.24(10) . . ?
O009 Al04 N00I 81.67(8) . . ?
O009 Al04 N00R 97.70(9) . . ?
O00A Al04 O009 104.91(8) . . ?
O00A Al04 N00H 88.62(9) . . ?
O00A Al04 N00I 166.22(10) . . ?
O00A Al04 N00R 83.12(9) . . ?
N00H Al04 N00I 87.69(9) . . ?
N00R Al04 N00H 95.27(10) . . ?
N00R Al04 N00I 84.01(10) . . ?
Al01 O007 Al04 101.82(9) . . ?
Al03 O007 Al01 123.84(11) . . ?
Al03 O007 Al04 127.08(11) . . ?
Al02 O008 Al01 123.44(10) . . ?
B030 O008 Al01 118.63(17) . . ?
B030 O008 Al02 116.34(16) . . ?
Al01 O009 Al04 91.93(8) . . ?
B035 O009 Al01 117.20(17) . . ?
B035 O009 Al04 119.60(16) . . ?
Al02 O00A Al04 123.42(11) . . ?
B03C O00A Al02 115.88(16) . . ?
B03C O00A Al04 118.17(17) . . ?
Al02 O00E Al03 124.84(10) . . ?
B039 O00E Al02 117.26(16) . . ?
B039 O00E Al03 116.56(16) . . ?
N00W N00H Al04 115.17(17) . . ?
C01H N00H Al04 136.6(2) . . ?
C01H N00H N00W 107.9(2) . . ?
N00J N00I Al04 112.92(16) . . ?
C028 N00I Al04 139.70(19) . . ?
C028 N00I N00J 106.7(2) . . ?
N00I N00J B035 116.3(2) . . ?
C01T N00J N00I 109.5(2) . . ?
C01T N00J B035 133.1(2) . . ?
N00S N00K Al03 114.68(17) . . ?
C01B N00K Al03 137.55(19) . . ?
C01B N00K N00S 107.8(2) . . ?
N00Q N00L Al01 110.33(17) . . ?
C01R N00L Al01 139.6(2) . . ?
C01R N00L N00Q 106.9(2) . . ?
N00U N00M Al03 112.79(17) . . ?
C01A N00M Al03 140.1(2) . . ?
C01A N00M N00U 106.8(2) . . ?
N00Z N00N Al02 114.25(17) . . ?
C01V N00N Al02 138.6(2) . . ?
C01V N00N N00Z 107.0(2) . . ?
N01U N00O Al03 115.14(19) . . ?
C02O N00O Al03 140.1(2) . . ?
C02O N00O N01U 104.3(2) . . ?
N00T N00P B030 111.8(2) . . ?
C01J N00P N00T 109.2(2) . . ?
C01J N00P B030 136.8(2) . . ?
N00L N00Q B035 115.6(2) . . ?
C01Q N00Q N00L 109.7(2) . . ?
C01Q N00Q B035 133.4(2) . . ?
N011 N00R Al04 114.61(17) . . ?
C01F N00R Al04 138.7(2) . . ?
C01F N00R N011 106.6(2) . . ?
N00K N00S Al01 117.61(17) . . ?
C01G N00S Al01 134.37(19) . . ?
C01G N00S N00K 107.4(2) . . ?
N00P N00T Al02 113.69(16) . . ?
C022 N00T Al02 139.4(2) . . ?
C022 N00T N00P 106.9(2) . . ?
N00M N00U B039 114.8(2) . . ?
C02H N00U N00M 108.8(2) . . ?
C02H N00U B039 134.5(2) . . ?
N00X N00V Al01 112.77(17) . . ?
C01W N00V Al01 139.0(2) . . ?
C01W N00V N00X 107.1(2) . . ?
N00H N00W Al03 118.01(16) . . ?
C024 N00W Al03 134.35(19) . . ?
C024 N00W N00H 107.2(2) . . ?
N00V N00X B030 113.3(2) . . ?
C01S N00X N00V 109.6(2) . . ?
C01S N00X B030 134.3(2) . . ?
N012 N00Y Al02 113.53(17) . . ?
C026 N00Y Al02 139.8(2) . . ?
C026 N00Y N012 106.6(2) . . ?
N00N N00Z B039 112.8(2) . . ?
C025 N00Z N00N 109.1(2) . . ?
C025 N00Z B039 136.8(2) . . ?
N00R N011 B03C 115.6(2) . . ?
C01P N011 N00R 109.5(2) . . ?
C01P N011 B03C 134.7(2) . . ?
N00Y N012 B03C 111.8(2) . . ?
C02B N012 N00Y 109.4(2) . . ?
C02B N012 B03C 137.2(3) . . ?
C02I C018 C01E 120.0 . . ?
C02I C018 B030 118.39(14) . . ?
C01E C018 B030 121.57(14) . . ?
C02S C02I C018 120.0 . . ?
C02I C02S C02L 120.0 . . ?
C02I C02S C03G 121.27(19) . . ?
C02L C02S C03G 118.71(19) . . ?
C02S C02L C01M 120.0 . . ?
C02L C01M C01X 120.97(16) . . ?
C01E C01M C02L 120.0 . . ?
C01E C01M C01X 119.01(16) . . ?
C01M C01E C018 120.0 . . ?
N00M C01A C01K 111.3(3) . . ?
N00K C01B C01D 110.6(2) . . ?
C027 C01C C01N 120.0 . . ?
C027 C01C B039 121.40(14) . . ?
C01N C01C B039 118.59(14) . . ?
C01C C027 C02D 120.0 . . ?
C027 C02D C023 122.75(16) . . ?
C02E C02D C027 120.0 . . ?
C02E C02D C023 117.12(16) . . ?
C02D C02E C02K 120.0 . . ?
C02E C02K C02Y 118.73(18) . . ?
C01N C02K C02E 120.0 . . ?
C01N C02K C02Y 121.18(18) . . ?
C02K C01N C01C 120.0 . . ?
C01B C01D C01G 103.5(2) . . ?
C01B C01D C02P 128.7(3) . . ?
C01G C01D C02P 127.7(3) . . ?
N00R C01F C01Y 110.6(3) . . ?
N00S C01G C01D 110.7(2) . . ?
N00H C01H C01I 110.6(3) . . ?
C01H C01I C02Q 128.6(3) . . ?
C024 C01I C01H 103.2(2) . . ?
C024 C01I C02Q 128.1(3) . . ?
N00P C01J C01O 109.2(3) . . ?
C01A C01K C02U 127.5(3) . . ?
C02H C01K C01A 103.6(2) . . ?
C02H C01K C02U 128.8(3) . . ?
C033 C01L C02Z 120.0 . . ?
C033 C01L B035 123.08(15) . . ?
C02Z C01L B035 116.57(15) . . ?
C01L C033 C03D 120.0 . . ?
C033 C03D C0AA 120.9(3) . . ?
C036 C03D C033 120.0 . . ?
C036 C03D C0AA 119.0(3) . . ?
C03D C036 C037 120.0 . . ?
C036 C037 C6 118.8(2) . . ?
C02Z C037 C036 120.0 . . ?
C02Z C037 C6 121.2(2) . . ?
C037 C02Z C01L 120.0 . . ?
C01J C01O C022 103.9(2) . . ?
C01J C01O C02T 127.7(3) . . ?
C022 C01O C02T 128.3(3) . . ?
N011 C01P C01Y 109.3(3) . . ?
N00Q C01Q C01Z 109.0(2) . . ?
N00L C01R C01Z 110.7(3) . . ?
N00X C01S C02G 108.9(3) . . ?
N00J C01T C02F 109.2(2) . . ?
C03I N01U N00O 111.6(3) . . ?
N00N C01V C021 110.5(3) . . ?
N00V C01W C02G 110.2(3) . . ?
F006 C01X F00B 106.4(2) . . ?
F006 C01X F00F 105.7(2) . . ?
F006 C01X C01M 113.7(2) . . ?
F00B C01X F00F 106.1(3) . . ?
F00B C01X C01M 112.0(2) . . ?
F00F C01X C01M 112.4(2) . . ?
C01F C01Y C032 129.3(3) . . ?
C01P C01Y C01F 104.0(3) . . ?
C01P C01Y C032 126.7(3) . . ?
C01Q C01Z C01R 103.8(2) . . ?
C01Q C01Z C02N 127.9(3) . . ?
C01R C01Z C02N 128.3(3) . . ?
C01V C021 C034 127.8(3) . . ?
C025 C021 C01V 104.0(3) . . ?
C025 C021 C034 128.3(3) . . ?
N00T C022 C01O 110.8(3) . . ?
F005 C023 F00C 106.8(2) . . ?
F005 C023 F00D 106.9(2) . . ?
F005 C023 C02D 113.4(2) . . ?
F00C C023 F00D 105.3(2) . . ?
F00C C023 C02D 112.3(2) . . ?
F00D C023 C02D 111.7(2) . . ?
N00W C024 C01I 111.1(2) . . ?
N00Z C025 C021 109.4(3) . . ?
N00Y C026 C02M 110.9(3) . . ?
N00I C028 C02F 110.6(2) . . ?
C02R C029 C02C 120.0 . . ?
C02R C029 B03C 119.57(16) . . ?
C02C C029 B03C 120.38(16) . . ?
C029 C02R C03H 120.0 . . ?
C02R C03H C3 119.2(3) . . ?
C03F C03H C02R 120.0 . . ?
C03F C03H C3 120.8(3) . . ?
C03H C03F C031 120.0 . . ?
C03F C031 C03E 118.4(2) . . ?
C02C C031 C03F 120.0 . . ?
C02C C031 C03E 121.6(2) . . ?
C031 C02C C029 120.0 . . ?
N012 C02B C02M 109.3(3) . . ?
C01T C02F C028 103.9(2) . . ?
C01T C02F C03B 127.5(3) . . ?
C028 C02F C03B 128.5(3) . . ?
C01S C02G C01W 104.3(2) . . ?
C01S C02G C03A 128.0(3) . . ?
C01W C02G C03A 127.7(3) . . ?
N00U C02H C01K 109.5(3) . . ?
C02O C02J C03I 102.6(3) . . ?
C02O C02J C03L 128.9(4) . . ?
C03I C02J C03L 128.4(3) . . ?
C026 C02M C038 128.2(3) . . ?
C02B C02M C026 103.9(3) . . ?
C02B C02M C038 127.9(3) . . ?
N00O C02O C02J 113.9(3) . . ?
F013 C02Y F014 109.0(3) . . ?
F013 C02Y F017 105.7(3) . . ?
F013 C02Y C02K 112.8(3) . . ?
F014 C02Y F017 104.0(3) . . ?
F014 C02Y C02K 113.0(3) . . ?
F017 C02Y C02K 111.7(3) . . ?
O008 B030 N00P 105.0(2) . . ?
O008 B030 N00X 107.3(2) . . ?
O008 B030 C018 116.7(2) . . ?
N00P B030 C018 110.4(2) . . ?
N00X B030 N00P 112.3(2) . . ?
N00X B030 C018 105.3(2) . . ?
O009 B035 N00J 107.2(2) . . ?
O009 B035 N00Q 107.0(2) . . ?
O009 B035 C01L 120.0(2) . . ?
N00J B035 N00Q 102.2(2) . . ?
N00J B035 C01L 112.2(2) . . ?
N00Q B035 C01L 106.5(2) . . ?
O00E B039 N00U 107.5(2) . . ?
O00E B039 N00Z 105.0(2) . . ?
O00E B039 C01C 117.6(2) . . ?
N00U B039 C01C 106.2(2) . . ?
N00Z B039 N00U 110.5(2) . . ?
N00Z B039 C01C 110.0(2) . . ?
O00A B03C N011 108.0(2) . . ?
O00A B03C N012 105.4(2) . . ?
O00A B03C C029 116.8(2) . . ?
N011 B03C N012 108.9(2) . . ?
N011 B03C C029 108.8(2) . . ?
N012 B03C C029 108.8(2) . . ?
F00G C03E F010 106.0(4) . . ?
F00G C03E F015 106.7(4) . . ?
F00G C03E C031 113.8(3) . . ?
F010 C03E C031 112.1(3) . . ?
F015 C03E F010 105.7(3) . . ?
F015 C03E C031 112.0(4) . . ?
F016 C03G C02S 114.0(3) . . ?
F016 C03G F020 106.6(4) . . ?
F016 C03G F02W 105.2(4) . . ?
F020 C03G C02S 112.3(3) . . ?
F02W C03G C02S 111.7(4) . . ?
F02W C03G F020 106.5(4) . . ?
N01U C03I C02J 107.4(3) . . ?
F1 C3 C03H 113.9(4) . . ?
F1 C3 F2 109.0(5) . . ?
F1 C3 F4 105.2(7) . . ?
F2 C3 C03H 114.3(6) . . ?
F2 C3 F4 100.5(6) . . ?
F4 C3 C03H 112.7(4) . . ?
N0AA C1AA C2 158.2(11) . . ?
C037 C6 F5 100.2(7) . . ?
C037 C6 F3AA 100.3(6) . . ?
F0AA C6 C037 119.3(4) . . ?
F0AA C6 F1AA 121.5(5) . . ?
F0AA C6 F5 86.0(6) . . ?
F0AA C6 F3AA 83.2(7) . . ?
F1AA C6 C037 119.1(4) . . ?
F1AA C6 F5 87.0(6) . . ?
F1AA C6 F3AA 83.9(7) . . ?
F2AA C0AA C03D 114.8(6) . . ?
F2AA C0AA F5AA 92.8(6) . . ?
F2AA C0AA F4AA 130.9(6) . . ?
F2AA C0AA F3 90.7(6) . . ?
F5AA C0AA C03D 109.3(7) . . ?
F5AA C0AA F3 136.6(7) . . ?
F4AA C0AA C03D 114.2(5) . . ?
F4AA C0AA F5AA 68.4(4) . . ?
F4AA C0AA F3 76.9(8) . . ?
F3 C0AA C03D 108.3(6) . . ?
C0AA F5AA F4AA 53.0(5) . . ?
C0AA F4AA F5AA 58.7(5) . . ?
C0AA F4AA F3 53.6(5) . . ?
F5AA F4AA F3 107.8(5) . . ?
C0AA F3 F4AA 49.4(5) . . ?

_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 0.500 248.4 33.8 ?
2 0.500 1.000 0.000 129.4 13.2 ?

_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 2.107
_oxdiff_exptl_absorpt_empirical_full_min 0.651
# start Validation Reply Form
_vrf_DIFMN02_AlOC-127            
;
PROBLEM:   The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -1.532
            Test value =     -1.300
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT097_AlOC-127            
;
PROBLEM:  Large Reported Max.  (Positive) Residual Density       1.99 eA-3  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT098_AlOC-127            
;
PROBLEM:   Large Reported Min.  (Negative) Residual Density      -1.53 eA-3   
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT230_AlOC-127            
;
PROBLEM:  Hirshfeld Test Diff for    F3       --C0AA     .       10.2 s.u.  
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).There is no strong Q peak near the atom as a 
receptor.
;
# end Validation Reply Form
