# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_AlOC-196
_database_code_depnum_ccdc_archive 'CCDC 2324132'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of the Structure of Matter, Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H108 Al8 N12 O36, Cl'
_chemical_formula_sum            'C96 H108 Al8 Cl N12 O36'
_chemical_formula_weight         2257.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.8331(3)
_cell_length_b                   20.9576(4)
_cell_length_c                   24.3547(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.610(2)
_cell_angle_gamma                90
_cell_volume                     6438.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      73.2990
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.292
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00  46.80   0.90    1.00    --  -41.54   0.00-180.00  192
  2  ω    -62.00 -12.50   0.90    1.00    --  -41.54 125.00-180.00   55
  3  ω    109.00 176.50   0.90    1.00    --  104.65  77.00 -90.00   75
  4  ω     53.00  95.30   0.90    1.00    --  104.65-125.00 120.00   47
  5  ω     68.00 111.20   0.90    1.00    --  104.65-125.00 -30.00   48
  6  ω    103.00 168.70   0.90    1.00    --  104.65  77.00-150.00   73
  7  ω    137.00 162.20   0.90    1.00    --  104.65  77.00 -60.00   28
  8  ω    110.00 174.80   0.90    1.00    --  104.65  77.00  60.00   72
  9  ω     23.00 105.80   0.90    1.00    --  104.65 -94.00-150.00   92
 10  ω     29.00 104.60   0.90    1.00    --  104.65 -94.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10003
_reflns_number_total             12600
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00085(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         12600
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+3.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C01X
 1.54 with sigma of 0.01
 C01W-C01V
 1.54 with sigma of 0.005
 O00D-C01M \\sim O00D-C01N
 with sigma of 0.02
 O00F-C1 \\sim O00F-C5
 with sigma of 0.02
 C01M-C0AA \\sim C01N-C0AB
 with sigma of 0.02
 C0AA-C1AA \\sim C0AB-C1AB
 with sigma of 0.02
 C1-C2 \\sim C5-C2A
 with sigma of 0.02
 O00D-C0AA \\sim O00D-C0AB
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C01M-C1AA \\sim C01N-C1AB
 with sigma of 0.04
 C01N-O00D \\sim O00D-C01M
 with sigma of 0.001
 O00F-C2 \\sim O00F-C2A
 with sigma of 0.04
 O00D-C01N \\sim O00D-C01M
 with sigma of 0.001
 C1-C3 \\sim C5-C3A
 with sigma of 0.04
 O007-C01W \\sim O007-C01X
 with sigma of 0.02
 C01V-C01W \\sim C4-C01X
 with sigma of 0.02
 C01V-C12 \\sim C4-C12A
 with sigma of 0.02
 O007-C01V \\sim O007-C4
 with sigma of 0.04
 C01W-C12 \\sim C01X-C12A
 with sigma of 0.04
3. Rigid bond restraints
 C01R, C01Y
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C01M \\sim C0AA \\sim C1AA \\sim C01N \\sim C0AB \\sim C1AB: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C5 \\sim C2A \\sim C3A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C01V \\sim C01W \\sim C12 \\sim C4 \\sim C01X \\sim C12A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C5: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C01N)=Sof(H01M)=Sof(H01N)=Sof(C0AB)=Sof(H0AC)=Sof(H0AD)=Sof(C1AB)=
 Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=1-FVAR(1)
 Sof(C01M)=Sof(H01E)=Sof(H01F)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C01X)=Sof(H01O)=Sof(H01P)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(2)
 Sof(C01V)=Sof(H01G)=Sof(H01H)=Sof(C01W)=Sof(H01J)=Sof(H01K)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=1-FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(3)
 Fixed Sof: Cl1(0.5)
 Fixed Z: C12(0.28733)
6.a Secondary CH2 refined with riding coordinates:
 C01B(H01A,H01B), C01E(H01C,H01D), C01M(H01E,H01F), C01V(H01G,H01H), C01W(H01J,
 H01K), C0AA(H0AA,H0AB), C1(H1A,H1B), C2(H2A,H2B), C01N(H01M,H01N), C0AB(H0AC,
 H0AD), C4(H4A,H4B), C01X(H01O,H01P), C5(H5A,H5B), C2A(H2AA,H2AB)
6.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F)
6.c Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C7(H7),
 C015(H015), C017(H017), C018(H018), C01I(H01I), C01L(H01L), C01R(H01R),
 C01Y(H01Y), C16(H16), C17(H17), C18(H18), C19(H19), C10A(H10A), C11A(H11A),
 C14A(H14A), C6(H6), C8(H8), C9(H9), C10(H10)
6.d Fitted hexagon refined as free rotating group:
 C15(C16,N3,C17,C18,C19)
6.e Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C1AA(H1AA,H1AB,H1AC), C3(H3A,H3B,H3C), C1AB(H1AD,H1AE,
 H1AF), C3A(H3AA,H3AB,H3AC)
;
_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 0.37955(6) 0.39226(3) 0.36569(3) 0.03379(19) Uani 1 1 d . . . . .
Al02 Al 0.46442(6) 0.65953(3) 0.40307(3) 0.03374(19) Uani 1 1 d . . . . .
Al03 Al 0.38581(6) 0.52462(4) 0.33544(3) 0.03536(19) Uani 1 1 d . . . . .
Al04 Al 0.44061(6) 0.30956(3) 0.48409(3) 0.03371(19) Uani 1 1 d . . . . .
O06 O 0.42783(14) 0.38292(9) 0.44135(7) 0.0335(4) Uani 1 1 d . . . . .
O007 O 0.47573(14) 0.45404(8) 0.35047(7) 0.0358(4) Uani 1 1 d D . . . .
O008 O 0.32366(15) 0.67467(9) 0.36369(7) 0.0407(4) Uani 1 1 d . . . . .
O009 O 0.59562(14) 0.65606(8) 0.45116(7) 0.0353(4) Uani 1 1 d . . . . .
O00A O 0.52341(15) 0.65892(8) 0.33687(7) 0.0383(4) Uani 1 1 d . . . . .
O00B O 0.46810(15) 0.32395(9) 0.35006(7) 0.0374(4) Uani 1 1 d . . . . .
O0C O 0.44121(15) 0.57256(9) 0.39755(7) 0.0351(4) Uani 1 1 d . . . . .
O00D O 0.57320(14) 0.32747(8) 0.52708(7) 0.0349(4) Uani 1 1 d D . . . .
O00E O 0.32136(15) 0.38541(9) 0.28622(7) 0.0398(4) Uani 1 1 d . . . . .
O00F O 0.30334(14) 0.46782(8) 0.36940(7) 0.0362(4) Uani 1 1 d D . . . .
O00G O 0.47515(16) 0.56690(9) 0.29256(7) 0.0408(4) Uani 1 1 d . . . . .
O00H O 0.26138(15) 0.33747(9) 0.37037(7) 0.0382(4) Uani 1 1 d . . . . .
O00I O 0.52129(16) 0.24849(9) 0.60497(7) 0.0420(4) Uani 1 1 d . . . . .
O00J O 0.44331(16) 0.22513(9) 0.51692(7) 0.0418(4) Uani 1 1 d . . . . .
O00K O 0.32355(16) 0.48900(9) 0.26292(7) 0.0430(4) Uani 1 1 d . . . . .
O00L O 0.29811(16) 0.28654(9) 0.45290(7) 0.0430(4) Uani 1 1 d . . . . .
O00M O 0.49700(16) 0.26461(8) 0.42820(7) 0.0401(4) Uani 1 1 d . . . . .
O00N O 0.27240(16) 0.58454(9) 0.31667(7) 0.0430(4) Uani 1 1 d . . . . .
C00O C 0.5245(2) 0.61926(12) 0.29856(10) 0.0341(5) Uani 1 1 d . . . . .
C00P C 0.5093(2) 0.27779(12) 0.37931(10) 0.0344(5) Uani 1 1 d . . . . .
C00Q C 0.5884(2) 0.63632(13) 0.25509(10) 0.0369(5) Uani 1 1 d . . . . .
C00R C 0.5777(2) 0.23357(13) 0.35349(10) 0.0374(5) Uani 1 1 d . . . . .
C00S C 0.2380(2) 0.30179(13) 0.40785(11) 0.0386(6) Uani 1 1 d . . . . .
N00T N 0.6681(2) 0.13324(14) 0.35502(11) 0.0598(7) Uani 1 1 d . . . . .
C00U C 0.4811(2) 0.21040(13) 0.56703(11) 0.0407(6) Uani 1 1 d . . . . .
C00V C 0.2564(2) 0.63972(14) 0.33410(10) 0.0401(6) Uani 1 1 d . . . . .
C00X C 0.6324(2) 0.69662(14) 0.25395(11) 0.0410(6) Uani 1 1 d . . . . .
H00X H 0.625076 0.727309 0.281685 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.6089(2) 0.24846(15) 0.30327(11) 0.0447(6) Uani 1 1 d . . . . .
H00Y H 0.589204 0.287949 0.285158 0.054 Uiso 1 1 calc R U . . .
N00Z N 0.6536(3) 0.60704(15) 0.17255(13) 0.0741(10) Uani 1 1 d . . . . .
C010 C 0.6688(2) 0.20505(16) 0.28029(12) 0.0482(7) Uani 1 1 d . . . . .
H010 H 0.691494 0.214442 0.246176 0.058 Uiso 1 1 calc R U . . .
C011 C 0.6096(3) 0.17591(14) 0.37860(12) 0.0483(7) Uani 1 1 d . . . . .
H011 H 0.590062 0.165749 0.413351 0.058 Uiso 1 1 calc R U . . .
C012 C 0.6874(2) 0.71137(15) 0.21151(12) 0.0441(6) Uani 1 1 d . . . . .
H012 H 0.718727 0.752207 0.209662 0.053 Uiso 1 1 calc R U . . .
C0 C 0.1297(2) 0.27391(17) 0.39761(12) 0.0525(8) Uani 1 1 d . . . . .
C7 C 0.1037(4) 0.2271(3) 0.43387(17) 0.0901(16) Uani 1 1 d . . . . .
H7 H 0.156032 0.214939 0.464961 0.108 Uiso 1 1 calc R U . . .
C015 C 0.6951(2) 0.14919(16) 0.30642(12) 0.0518(7) Uani 1 1 d . . . . .
H015 H 0.735129 0.119459 0.289369 0.062 Uiso 1 1 calc R U . . .
C016 C 0.1481(3) 0.66648(18) 0.31670(13) 0.0562(8) Uani 1 1 d . . . . .
C017 C 0.6002(3) 0.59392(15) 0.21370(13) 0.0572(8) Uani 1 1 d . . . . .
H017 H 0.568717 0.552940 0.214211 0.069 Uiso 1 1 calc R U . . .
C018 C 0.6954(3) 0.66582(16) 0.17265(14) 0.0562(8) Uani 1 1 d . . . . .
H018 H 0.732923 0.676278 0.143700 0.067 Uiso 1 1 calc R U . . .
C01B C 0.6931(3) 0.63038(18) 0.44263(14) 0.0589(8) Uani 1 1 d . . . . .
H01A H 0.679329 0.595591 0.414745 0.071 Uiso 1 1 calc R U . . .
H01B H 0.731333 0.611951 0.478102 0.071 Uiso 1 1 calc R U . . .
C01E C 0.7633(3) 0.6818(2) 0.42198(17) 0.0753(11) Uani 1 1 d . . . . .
H01C H 0.726884 0.698910 0.385595 0.090 Uiso 1 1 calc R U . . .
H01D H 0.775216 0.717427 0.449066 0.090 Uiso 1 1 calc R U . . .
C01I C 0.1252(4) 0.7280(3) 0.3296(2) 0.0925(16) Uani 1 1 d . . . . .
H01I H 0.180224 0.752553 0.351199 0.111 Uiso 1 1 calc R U . . .
C01L C 0.0678(3) 0.6325(2) 0.2851(2) 0.0850(13) Uani 1 1 d . . . . .
H01L H 0.080713 0.590271 0.273944 0.102 Uiso 1 1 calc R U . . .
C01M C 0.6647(12) 0.3510(11) 0.5082(13) 0.106(4) Uani 0.300(8) 1 d D U P A 1
H01E H 0.692201 0.386454 0.533692 0.128 Uiso 0.300(8) 1 calc R U P A 1
H01F H 0.638809 0.370543 0.471228 0.128 Uiso 0.300(8) 1 calc R U P A 1
N01P N -0.0326(4) 0.6591(4) 0.2692(3) 0.146(2) Uani 1 1 d . . . . .
C01R C 0.0307(4) 0.7556(3) 0.3139(3) 0.115(2) Uani 1 1 d . U . . .
H01R H 0.018742 0.798666 0.323167 0.139 Uiso 1 1 calc R U . . .
C01V C 0.5986(6) 0.4255(3) 0.2826(4) 0.095(2) Uani 0.735(8) 1 d D U P B 1
H01G H 0.563845 0.384060 0.271601 0.114 Uiso 0.735(8) 1 calc R U P B 1
H01H H 0.568873 0.458150 0.254658 0.114 Uiso 0.735(8) 1 calc R U P B 1
C01W C 0.5830(6) 0.4454(6) 0.3425(4) 0.106(3) Uani 0.735(8) 1 d D U P B 1
H01J H 0.616491 0.412474 0.369146 0.128 Uiso 0.735(8) 1 calc R U P B 1
H01K H 0.621798 0.485814 0.352428 0.128 Uiso 0.735(8) 1 calc R U P B 1
C01Y C -0.0447(5) 0.7207(4) 0.2853(4) 0.144(3) Uani 1 1 d . U . . .
H01Y H -0.112775 0.739539 0.274841 0.173 Uiso 1 1 calc R U . . .
C020 C 0.8687(5) 0.6530(4) 0.4157(3) 0.150(3) Uani 1 1 d . . . . .
H02A H 0.856585 0.611988 0.396185 0.225 Uiso 1 1 calc R U . . .
H02B H 0.912343 0.646317 0.452694 0.225 Uiso 1 1 calc R U . . .
H02C H 0.905357 0.682027 0.394048 0.225 Uiso 1 1 calc R U . . .
Cl1 Cl 0.57320(11) 0.49243(6) 0.49151(5) 0.0394(3) Uani 0.5 1 d . . P C -1
C0AA C 0.7575(12) 0.3123(13) 0.5020(8) 0.113(3) Uani 0.300(8) 1 d D U P A 1
H0AA H 0.737611 0.280047 0.472181 0.136 Uiso 0.300(8) 1 calc R U P A 1
H0AB H 0.785877 0.289803 0.537371 0.136 Uiso 0.300(8) 1 calc R U P A 1
C1AA C 0.8419(16) 0.3587(16) 0.4866(11) 0.163(8) Uani 0.300(8) 1 d D U P A 1
H1AA H 0.868346 0.342069 0.454105 0.244 Uiso 0.300(8) 1 calc R U P A 1
H1AB H 0.900946 0.362500 0.518289 0.244 Uiso 0.300(8) 1 calc R U P A 1
H1AC H 0.809836 0.400696 0.477657 0.244 Uiso 0.300(8) 1 calc R U P A 1
C12 C 0.7206(7) 0.4202(6) 0.287330 0.162(4) Uani 0.735(8) 1 d D U P B 1
H12A H 0.737080 0.407820 0.251089 0.243 Uiso 0.735(8) 1 calc R U P B 1
H12B H 0.753357 0.461608 0.298542 0.243 Uiso 0.735(8) 1 calc R U P B 1
H12C H 0.748362 0.388008 0.315373 0.243 Uiso 0.735(8) 1 calc R U P B 1
C15 C 0.4781(2) 0.14181(8) 0.58141(9) 0.0572(8) Uani 1 1 d G . . D 1
C16 C 0.5110(3) 0.12249(10) 0.63648(8) 0.0886(15) Uani 1 1 d G . . D 1
H16 H 0.532825 0.153338 0.664844 0.106 Uiso 1 1 calc R U . D 1
N3 N 0.5118(4) 0.05805(11) 0.65004(9) 0.137(2) Uani 1 1 d G . . D 1
C17 C 0.4798(4) 0.01292(8) 0.60854(13) 0.150(3) Uani 1 1 d G . . D 1
H17 H 0.480406 -0.031129 0.617812 0.180 Uiso 1 1 calc R U . D 1
C18 C 0.4470(4) 0.03223(10) 0.55347(11) 0.122(2) Uani 1 1 d G . . D 1
H18 H 0.425089 0.001384 0.525108 0.147 Uiso 1 1 calc R U . D 1
C19 C 0.4461(3) 0.09667(11) 0.53991(8) 0.0889(15) Uani 1 1 d G . . D 1
H19 H 0.423639 0.109874 0.502271 0.107 Uiso 1 1 calc R U . D 1
C11 C 0.2535(3) 0.41446(16) 0.19362(12) 0.0612(9) Uani 1 1 d . . . E 1
C10A C 0.2248(3) 0.35368(17) 0.17813(14) 0.0663(10) Uani 1 1 d . . . E 1
H10A H 0.237979 0.320661 0.205242 0.080 Uiso 1 1 calc R U . E 1
N2A N 0.1775(5) 0.3387(2) 0.12469(16) 0.1142(17) Uani 1 1 d . . . E 1
C11A C 0.2410(6) 0.4599(2) 0.15273(17) 0.135(3) Uani 1 1 d . U . E 1
H11A H 0.264231 0.502232 0.161945 0.161 Uiso 1 1 calc R U . E 1
C14A C 0.1627(8) 0.3858(3) 0.08758(19) 0.164(4) Uani 1 1 d . . . E 1
H14A H 0.126420 0.376389 0.050835 0.196 Uiso 1 1 calc R U . E 1
C1 C 0.2048(7) 0.4780(6) 0.3858(5) 0.0714(16) Uani 0.513(9) 1 d D U P F 1
H1A H 0.203866 0.522062 0.400395 0.086 Uiso 0.513(9) 1 calc R U P F 1
H1B H 0.199670 0.448598 0.417032 0.086 Uiso 0.513(9) 1 calc R U P F 1
C2 C 0.1134(7) 0.4695(6) 0.3437(6) 0.098(3) Uani 0.513(9) 1 d D U P F 1
H2A H 0.115607 0.425961 0.328211 0.117 Uiso 0.513(9) 1 calc R U P F 1
H2B H 0.117178 0.500008 0.313147 0.117 Uiso 0.513(9) 1 calc R U P F 1
C3 C 0.0105(10) 0.4780(8) 0.3615(9) 0.161(5) Uani 0.513(9) 1 d D U P F 1
H3A H -0.046754 0.475137 0.328805 0.241 Uiso 0.513(9) 1 calc R U P F 1
H3B H 0.008489 0.519881 0.379072 0.241 Uiso 0.513(9) 1 calc R U P F 1
H3C H 0.001289 0.444518 0.388278 0.241 Uiso 0.513(9) 1 calc R U P F 1
C01N C 0.6759(5) 0.3258(4) 0.5126(4) 0.080(2) Uani 0.700(8) 1 d D U P A 2
H01M H 0.722824 0.356408 0.536405 0.097 Uiso 0.700(8) 1 calc R U P A 2
H01N H 0.670626 0.339235 0.473256 0.097 Uiso 0.700(8) 1 calc R U P A 2
C0AB C 0.7241(6) 0.2600(5) 0.5201(3) 0.109(3) Uani 0.700(8) 1 d D U P A 2
H0AC H 0.681204 0.229345 0.494429 0.131 Uiso 0.700(8) 1 calc R U P A 2
H0AD H 0.727420 0.245046 0.558962 0.131 Uiso 0.700(8) 1 calc R U P A 2
C1AB C 0.8375(7) 0.2658(7) 0.5066(5) 0.171(5) Uani 0.700(8) 1 d D U P A 2
H1AD H 0.832637 0.274003 0.466581 0.256 Uiso 0.700(8) 1 calc R U P A 2
H1AE H 0.876300 0.225912 0.516575 0.256 Uiso 0.700(8) 1 calc R U P A 2
H1AF H 0.875098 0.301067 0.528074 0.256 Uiso 0.700(8) 1 calc R U P A 2
C4 C 0.6536(16) 0.4398(12) 0.3224(11) 0.116(3) Uani 0.265(8) 1 d D U P B 2
H4A H 0.651950 0.475133 0.295272 0.139 Uiso 0.265(8) 1 calc R U P B 2
H4B H 0.627427 0.400299 0.302120 0.139 Uiso 0.265(8) 1 calc R U P B 2
C01X C 0.5880(12) 0.4563(18) 0.3681(10) 0.108(4) Uani 0.265(8) 1 d D U P B 2
H01O H 0.607972 0.426147 0.399610 0.129 Uiso 0.265(8) 1 calc R U P B 2
H01P H 0.607849 0.499646 0.382356 0.129 Uiso 0.265(8) 1 calc R U P B 2
C12A C 0.7697(17) 0.4301(16) 0.3584(14) 0.166(7) Uani 0.265(8) 1 d D U P B 2
H12D H 0.818999 0.419328 0.333488 0.249 Uiso 0.265(8) 1 calc R U P B 2
H12E H 0.792823 0.469647 0.378477 0.249 Uiso 0.265(8) 1 calc R U P B 2
H12F H 0.768512 0.395459 0.385265 0.249 Uiso 0.265(8) 1 calc R U P B 2
C5 C 0.2306(8) 0.4812(6) 0.4056(5) 0.0714(16) Uani 0.487(9) 1 d D U P F 2
H5A H 0.243685 0.525466 0.419325 0.086 Uiso 0.487(9) 1 calc R U P F 2
H5B H 0.248012 0.452677 0.438382 0.086 Uiso 0.487(9) 1 calc R U P F 2
C2A C 0.1193(8) 0.4751(6) 0.3840(7) 0.103(3) Uani 0.487(9) 1 d D U P F 2
H2AA H 0.104821 0.430295 0.371975 0.124 Uiso 0.487(9) 1 calc R U P F 2
H2AB H 0.101625 0.502232 0.350268 0.124 Uiso 0.487(9) 1 calc R U P F 2
C3A C 0.0473(13) 0.4923(10) 0.4228(9) 0.170(6) Uani 0.487(9) 1 d D U P F 2
H3AA H -0.008546 0.520671 0.403741 0.255 Uiso 0.487(9) 1 calc R U P F 2
H3AB H 0.087770 0.514141 0.455485 0.255 Uiso 0.487(9) 1 calc R U P F 2
H3AC H 0.015266 0.453520 0.434800 0.255 Uiso 0.487(9) 1 calc R U P F 2
H06 H 0.446(3) 0.4099(16) 0.4583(13) 0.038(9) Uiso 1 1 d . . . . .
H0C H 0.451(3) 0.5542(19) 0.4239(16) 0.063(12) Uiso 1 1 d . . . . .
C6 C 0.0547(3) 0.2895(2) 0.35186(16) 0.0689(10) Uani 1 1 d . . . . .
H6 H 0.071482 0.318866 0.325051 0.083 Uiso 1 1 calc R U . . .
N10 N 0.0089(4) 0.1987(3) 0.4269(2) 0.140(2) Uani 1 1 d . . . . .
C8 C -0.0442(4) 0.2630(3) 0.3447(2) 0.1064(19) Uani 1 1 d . . . . .
H8 H -0.097390 0.274612 0.313807 0.128 Uiso 1 1 calc R U . . .
C9 C -0.0649(5) 0.2194(4) 0.3830(3) 0.142(3) Uani 1 1 d . . . . .
H9 H -0.134618 0.202562 0.378804 0.171 Uiso 1 1 calc R U . . .
C10 C 0.1959(7) 0.4457(3) 0.09902(18) 0.159(3) Uani 1 1 d . U . . .
H10 H 0.188362 0.477324 0.070596 0.191 Uiso 1 1 calc R U . E 1
C13 C 0.3030(2) 0.43121(13) 0.25212(10) 0.0423(6) Uani 1 1 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
Al01 O06 1.8432(18) . y
Al01 O007 1.8723(19) . y
Al01 O00B 1.909(2) . y
Al01 O00E 1.9472(18) . y
Al01 O00F 1.8722(19) . y
Al01 O00H 1.922(2) . y
Al02 Al04 2.8678(10) 3_666 y
Al02 O008 1.909(2) . y
Al02 O009 1.8671(19) . y
Al02 O00A 1.9031(18) . y
Al02 O0C 1.848(2) . y
Al02 O00D 1.8720(18) 3_666 y
Al02 O00I 1.950(2) 3_666 y
Al03 O007 1.8703(19) . y
Al03 O0C 1.8459(18) . y
Al03 O00F 1.8824(19) . y
Al03 O00G 1.906(2) . y
Al03 O00K 1.9483(19) . y
Al03 O00N 1.913(2) . y
Al04 O06 1.8469(19) . y
Al04 O009 1.8688(18) 3_666 y
Al04 O00D 1.8645(19) . y
Al04 O00J 1.9395(19) . y
Al04 O00L 1.908(2) . y
Al04 O00M 1.9045(19) . y
O06 H06 0.71(3) . ?
O007 C01W 1.436(7) . ?
O007 C01X 1.426(16) . ?
O008 C00V 1.254(3) . ?
O009 C01B 1.412(4) . ?
O00A C00O 1.251(3) . ?
O00B C00P 1.259(3) . ?
O0C H0C 0.74(4) . ?
O00D C01M 1.426(5) . ?
O00D C01N 1.426(5) . ?
O00E C13 1.263(3) . ?
O00F C1 1.411(8) . ?
O00F C5 1.425(9) . ?
O00G C00O 1.262(3) . ?
O00H C00S 1.258(3) . ?
O00I C00U 1.258(3) . ?
O00J C00U 1.266(3) . ?
O00K C13 1.257(3) . ?
O00L C00S 1.261(3) . ?
O00M C00P 1.260(3) . ?
O00N C00V 1.262(3) . ?
C00O C00Q 1.498(4) . ?
C00P C00R 1.493(4) . ?
C00Q C00X 1.386(4) . ?
C00Q C017 1.373(4) . ?
C00R C00Y 1.391(4) . ?
C00R C011 1.382(4) . ?
C00S C0 1.485(4) . ?
N00T C011 1.361(4) . ?
N00T C015 1.336(4) . ?
C00U C15 1.482(3) . ?
C00V C016 1.486(4) . ?
C00X H00X 0.9500 . ?
C00X C012 1.390(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.375(4) . ?
N00Z C017 1.343(4) . ?
N00Z C018 1.343(4) . ?
C010 H010 0.9500 . ?
C010 C015 1.346(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C018 1.361(4) . ?
C0 C7 1.401(5) . ?
C0 C6 1.372(5) . ?
C7 H7 0.9500 . ?
C7 N10 1.336(5) . ?
C015 H015 0.9500 . ?
C016 C01I 1.372(6) . ?
C016 C01L 1.366(5) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01E 1.546(6) . ?
C01E H01C 0.9900 . ?
C01E H01D 0.9900 . ?
C01E C020 1.515(7) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.334(6) . ?
C01L H01L 0.9500 . ?
C01L N01P 1.392(6) . ?
C01M H01E 0.9900 . ?
C01M H01F 0.9900 . ?
C01M C0AA 1.472(17) . ?
N01P C01Y 1.366(9) . ?
C01R H01R 0.9500 . ?
C01R C01Y 1.308(9) . ?
C01V H01G 0.9900 . ?
C01V H01H 0.9900 . ?
C01V C01W 1.566(5) . ?
C01V C12 1.552(11) . ?
C01W H01J 0.9900 . ?
C01W H01K 0.9900 . ?
C01Y H01Y 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.55(2) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 C16 1.3900 . ?
C15 C19 1.3900 . ?
C16 H16 0.9500 . ?
C16 N3 1.3900 . ?
N3 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C11 C10A 1.360(5) . ?
C11 C11A 1.366(5) . ?
C11 C13 1.491(4) . ?
C10A H10A 0.9500 . ?
C10A N2A 1.368(5) . ?
N2A C14A 1.328(7) . ?
C11A H11A 0.9500 . ?
C11A C10 1.362(6) . ?
C14A H14A 0.9500 . ?
C14A C10 1.340(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.420(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.473(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C01N H01M 0.9900 . ?
C01N H01N 0.9900 . ?
C01N C0AB 1.509(11) . ?
C0AB H0AC 0.9900 . ?
C0AB H0AD 0.9900 . ?
C0AB C1AB 1.556(13) . ?
C1AB H1AD 0.9800 . ?
C1AB H1AE 0.9800 . ?
C1AB H1AF 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C01X 1.554(9) . ?
C4 C12A 1.60(2) . ?
C01X H01O 0.9900 . ?
C01X H01P 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C2A 1.434(12) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.483(15) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C6 H6 0.9500 . ?
C6 C8 1.367(6) . ?
N10 C9 1.362(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O06 Al01 O007 99.14(8) . . y
O06 Al01 O00B 90.96(8) . . y
O06 Al01 O00E 169.29(9) . . y
O06 Al01 O00F 97.12(8) . . y
O06 Al01 O00H 90.05(8) . . y
O007 Al01 O00B 92.34(8) . . y
O007 Al01 O00E 90.03(8) . . y
O007 Al01 O00H 168.77(8) . . y
O00B Al01 O00E 83.11(8) . . y
O00B Al01 O00H 93.95(8) . . y
O00F Al01 O007 78.11(8) . . y
O00F Al01 O00B 168.33(9) . . y
O00F Al01 O00E 90.13(8) . . y
O00F Al01 O00H 94.45(9) . . y
O00H Al01 O00E 81.51(8) . . y
O008 Al02 Al04 129.77(6) . 3_666 y
O008 Al02 O00I 83.28(9) . 3_666 y
O009 Al02 Al04 39.88(6) . 3_666 y
O009 Al02 O008 169.14(9) . . y
O009 Al02 O00A 94.45(8) . . y
O009 Al02 O00D 77.83(8) . 3_666 y
O009 Al02 O00I 90.62(8) . 3_666 y
O00A Al02 Al04 130.40(7) . 3_666 y
O00A Al02 O008 93.60(8) . . y
O00A Al02 O00I 82.07(8) . 3_666 y
O0C Al02 Al04 109.08(6) . 3_666 y
O0C Al02 O008 90.15(9) . . y
O0C Al02 O009 97.00(8) . . y
O0C Al02 O00A 90.90(8) . . y
O0C Al02 O00D 98.32(8) . 3_666 y
O0C Al02 O00I 170.03(8) . 3_666 y
O00D Al02 Al04 39.77(6) 3_666 3_666 y
O00D Al02 O008 93.09(8) 3_666 . y
O00D Al02 O00A 168.59(9) 3_666 . y
O00D Al02 O00I 89.55(8) 3_666 3_666 y
O00I Al02 Al04 80.89(6) 3_666 3_666 y
O007 Al03 O00F 77.91(8) . . y
O007 Al03 O00G 93.62(9) . . y
O007 Al03 O00K 90.55(8) . . y
O007 Al03 O00N 168.77(9) . . y
O0C Al03 O007 98.01(8) . . y
O0C Al03 O00F 98.45(8) . . y
O0C Al03 O00G 90.93(9) . . y
O0C Al03 O00K 169.52(9) . . y
O0C Al03 O00N 89.99(9) . . y
O00F Al03 O00G 168.11(9) . . y
O00F Al03 O00K 89.21(8) . . y
O00F Al03 O00N 93.19(9) . . y
O00G Al03 O00K 82.47(8) . . y
O00G Al03 O00N 94.12(9) . . y
O00N Al03 O00K 82.41(8) . . y
O06 Al04 Al02 109.27(7) . 3_666 y
O06 Al04 O009 98.32(8) . 3_666 y
O06 Al04 O00D 97.24(8) . . y
O06 Al04 O00J 170.00(9) . . y
O06 Al04 O00L 90.40(9) . . y
O06 Al04 O00M 90.86(8) . . y
O009 Al04 Al02 39.83(6) 3_666 3_666 y
O009 Al04 O00J 89.55(8) 3_666 . y
O009 Al04 O00L 93.69(9) 3_666 . y
O009 Al04 O00M 168.58(9) 3_666 . y
O00D Al04 Al02 39.96(5) . 3_666 y
O00D Al04 O009 77.98(8) . 3_666 y
O00D Al04 O00J 90.40(8) . . y
O00D Al04 O00L 169.39(8) . . y
O00D Al04 O00M 94.20(9) . . y
O00J Al04 Al02 80.73(6) . 3_666 y
O00L Al04 Al02 130.21(7) . 3_666 y
O00L Al04 O00J 82.91(9) . . y
O00M Al04 Al02 130.26(7) . 3_666 y
O00M Al04 O00J 82.13(8) . . y
O00M Al04 O00L 93.03(9) . . y
Al01 O06 Al04 129.09(11) . . ?
Al01 O06 H06 121(3) . . ?
Al04 O06 H06 110(3) . . ?
Al03 O007 Al01 100.38(9) . . ?
C01W O007 Al01 128.5(5) . . ?
C01W O007 Al03 130.2(5) . . ?
C01X O007 Al01 129.0(15) . . ?
C01X O007 Al03 125.9(15) . . ?
C00V O008 Al02 132.78(18) . . ?
Al02 O009 Al04 100.29(9) . 3_666 ?
C01B O009 Al02 130.07(18) . . ?
C01B O009 Al04 129.49(18) . 3_666 ?
C00O O00A Al02 134.15(17) . . ?
C00P O00B Al01 131.85(16) . . ?
Al02 O0C H0C 117(3) . . ?
Al03 O0C Al02 128.98(10) . . ?
Al03 O0C H0C 114(3) . . ?
Al04 O00D Al02 100.27(9) . 3_666 ?
C01M O00D Al02 127.4(13) . 3_666 ?
C01M O00D Al04 127.6(13) . . ?
C01N O00D Al04 130.3(4) . . ?
C13 O00E Al01 126.05(17) . . ?
Al01 O00F Al03 99.94(9) . . ?
C1 O00F Al01 130.2(5) . . ?
C1 O00F Al03 129.4(5) . . ?
C5 O00F Al01 127.2(5) . . ?
C5 O00F Al03 129.3(5) . . ?
C00O O00G Al03 132.88(17) . . ?
C00S O00H Al01 133.96(17) . . ?
C00U O00I Al02 125.96(17) . 3_666 ?
C00U O00J Al04 126.48(17) . . ?
C13 O00K Al03 126.44(17) . . ?
C00S O00L Al04 132.08(18) . . ?
C00P O00M Al04 134.20(17) . . ?
C00V O00N Al03 133.25(18) . . ?
O00A C00O O00G 126.2(2) . . ?
O00A C00O C00Q 116.8(2) . . ?
O00G C00O C00Q 117.0(2) . . ?
O00B C00P O00M 126.2(2) . . ?
O00B C00P C00R 117.2(2) . . ?
O00M C00P C00R 116.6(2) . . ?
C00X C00Q C00O 120.7(2) . . ?
C017 C00Q C00O 120.9(3) . . ?
C017 C00Q C00X 118.4(3) . . ?
C00Y C00R C00P 121.2(2) . . ?
C011 C00R C00P 120.4(2) . . ?
C011 C00R C00Y 118.4(3) . . ?
O00H C00S O00L 126.3(2) . . ?
O00H C00S C0 116.9(2) . . ?
O00L C00S C0 116.7(3) . . ?
C015 N00T C011 117.6(3) . . ?
O00I C00U O00J 125.9(2) . . ?
O00I C00U C15 117.8(2) . . ?
O00J C00U C15 116.3(2) . . ?
O008 C00V O00N 126.3(3) . . ?
O008 C00V C016 116.9(3) . . ?
O00N C00V C016 116.8(3) . . ?
C00Q C00X H00X 120.6 . . ?
C00Q C00X C012 118.8(3) . . ?
C012 C00X H00X 120.6 . . ?
C00R C00Y H00Y 120.6 . . ?
C010 C00Y C00R 118.9(3) . . ?
C010 C00Y H00Y 120.6 . . ?
C017 N00Z C018 116.4(3) . . ?
C00Y C010 H010 120.2 . . ?
C015 C010 C00Y 119.6(3) . . ?
C015 C010 H010 120.2 . . ?
C00R C011 H011 119.0 . . ?
N00T C011 C00R 121.9(3) . . ?
N00T C011 H011 119.0 . . ?
C00X C012 H012 120.8 . . ?
C018 C012 C00X 118.3(3) . . ?
C018 C012 H012 120.8 . . ?
C7 C0 C00S 119.6(3) . . ?
C6 C0 C00S 122.5(3) . . ?
C6 C0 C7 117.8(3) . . ?
C0 C7 H7 118.3 . . ?
N10 C7 C0 123.3(5) . . ?
N10 C7 H7 118.3 . . ?
N00T C015 C010 123.6(3) . . ?
N00T C015 H015 118.2 . . ?
C010 C015 H015 118.2 . . ?
C01I C016 C00V 121.2(3) . . ?
C01L C016 C00V 122.2(3) . . ?
C01L C016 C01I 116.6(4) . . ?
C00Q C017 H017 118.1 . . ?
N00Z C017 C00Q 123.8(3) . . ?
N00Z C017 H017 118.1 . . ?
N00Z C018 C012 124.3(3) . . ?
N00Z C018 H018 117.9 . . ?
C012 C018 H018 117.9 . . ?
O009 C01B H01A 109.3 . . ?
O009 C01B H01B 109.3 . . ?
O009 C01B C01E 111.6(3) . . ?
H01A C01B H01B 108.0 . . ?
C01E C01B H01A 109.3 . . ?
C01E C01B H01B 109.3 . . ?
C01B C01E H01C 109.7 . . ?
C01B C01E H01D 109.7 . . ?
H01C C01E H01D 108.2 . . ?
C020 C01E C01B 109.9(4) . . ?
C020 C01E H01C 109.7 . . ?
C020 C01E H01D 109.7 . . ?
C016 C01I H01I 117.9 . . ?
C01R C01I C016 124.3(5) . . ?
C01R C01I H01I 117.9 . . ?
C016 C01L H01L 119.6 . . ?
C016 C01L N01P 120.8(5) . . ?
N01P C01L H01L 119.6 . . ?
O00D C01M H01E 106.1 . . ?
O00D C01M H01F 106.1 . . ?
O00D C01M C0AA 124.9(17) . . ?
H01E C01M H01F 106.3 . . ?
C0AA C01M H01E 106.1 . . ?
C0AA C01M H01F 106.1 . . ?
C01Y N01P C01L 116.5(5) . . ?
C01I C01R H01R 121.5 . . ?
C01Y C01R C01I 117.1(6) . . ?
C01Y C01R H01R 121.5 . . ?
H01G C01V H01H 108.9 . . ?
C01W C01V H01G 110.9 . . ?
C01W C01V H01H 110.9 . . ?
C12 C01V H01G 110.9 . . ?
C12 C01V H01H 110.9 . . ?
C12 C01V C01W 104.5(6) . . ?
O007 C01W C01V 116.8(6) . . ?
O007 C01W H01J 108.1 . . ?
O007 C01W H01K 108.1 . . ?
C01V C01W H01J 108.1 . . ?
C01V C01W H01K 108.1 . . ?
H01J C01W H01K 107.3 . . ?
N01P C01Y H01Y 117.6 . . ?
C01R C01Y N01P 124.7(5) . . ?
C01R C01Y H01Y 117.6 . . ?
C01E C020 H02A 109.5 . . ?
C01E C020 H02B 109.5 . . ?
C01E C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01M C0AA H0AA 110.3 . . ?
C01M C0AA H0AB 110.3 . . ?
C01M C0AA C1AA 107.0(18) . . ?
H0AA C0AA H0AB 108.6 . . ?
C1AA C0AA H0AA 110.3 . . ?
C1AA C0AA H0AB 110.3 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C01V C12 H12A 109.5 . . ?
C01V C12 H12B 109.5 . . ?
C01V C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 C00U 119.61(17) . . ?
C16 C15 C19 120.0 . . ?
C19 C15 C00U 120.36(17) . . ?
C15 C16 H16 120.0 . . ?
N3 C16 C15 120.0 . . ?
N3 C16 H16 120.0 . . ?
C16 N3 C17 120.0 . . ?
N3 C17 H17 120.0 . . ?
C18 C17 N3 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C15 C19 H19 120.0 . . ?
C18 C19 C15 120.0 . . ?
C18 C19 H19 120.0 . . ?
C10A C11 C11A 117.5(3) . . ?
C10A C11 C13 122.1(3) . . ?
C11A C11 C13 120.3(3) . . ?
C11 C10A H10A 119.0 . . ?
C11 C10A N2A 122.0(3) . . ?
N2A C10A H10A 119.0 . . ?
C14A N2A C10A 117.4(4) . . ?
C11 C11A H11A 119.3 . . ?
C10 C11A C11 121.4(4) . . ?
C10 C11A H11A 119.3 . . ?
N2A C14A H14A 118.1 . . ?
N2A C14A C10 123.7(4) . . ?
C10 C14A H14A 118.1 . . ?
O00F C1 H1A 108.2 . . ?
O00F C1 H1B 108.2 . . ?
O00F C1 C2 116.2(8) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.1(12) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O00D C01N H01M 109.3 . . ?
O00D C01N H01N 109.3 . . ?
O00D C01N C0AB 111.7(6) . . ?
H01M C01N H01N 107.9 . . ?
C0AB C01N H01M 109.3 . . ?
C0AB C01N H01N 109.3 . . ?
C01N C0AB H0AC 110.5 . . ?
C01N C0AB H0AD 110.5 . . ?
C01N C0AB C1AB 106.4(9) . . ?
H0AC C0AB H0AD 108.6 . . ?
C1AB C0AB H0AC 110.5 . . ?
C1AB C0AB H0AD 110.5 . . ?
C0AB C1AB H1AD 109.5 . . ?
C0AB C1AB H1AE 109.5 . . ?
C0AB C1AB H1AF 109.5 . . ?
H1AD C1AB H1AE 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 109.5 . . ?
H4A C4 H4B 109.2 . . ?
C01X C4 H4A 111.4 . . ?
C01X C4 H4B 111.4 . . ?
C01X C4 C12A 102.1(17) . . ?
C12A C4 H4A 111.4 . . ?
C12A C4 H4B 111.4 . . ?
O007 C01X C4 115.3(15) . . ?
O007 C01X H01O 108.4 . . ?
O007 C01X H01P 108.4 . . ?
C4 C01X H01O 108.4 . . ?
C4 C01X H01P 108.4 . . ?
H01O C01X H01P 107.5 . . ?
C4 C12A H12D 109.5 . . ?
C4 C12A H12E 109.5 . . ?
C4 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O00F C5 H5A 107.7 . . ?
O00F C5 H5B 107.7 . . ?
O00F C5 C2A 118.5(9) . . ?
H5A C5 H5B 107.1 . . ?
C2A C5 H5A 107.7 . . ?
C2A C5 H5B 107.7 . . ?
C5 C2A H2AA 108.3 . . ?
C5 C2A H2AB 108.3 . . ?
C5 C2A C3A 116.0(13) . . ?
H2AA C2A H2AB 107.4 . . ?
C3A C2A H2AA 108.3 . . ?
C3A C2A H2AB 108.3 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C0 C6 H6 119.9 . . ?
C8 C6 C0 120.2(4) . . ?
C8 C6 H6 119.9 . . ?
C7 N10 C9 116.3(5) . . ?
C6 C8 H8 120.7 . . ?
C9 C8 C6 118.5(5) . . ?
C9 C8 H8 120.7 . . ?
N10 C9 C8 123.7(4) . . ?
N10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11A C10 H10 121.1 . . ?
C14A C10 C11A 117.8(5) . . ?
C14A C10 H10 121.1 . . ?
O00E C13 C11 116.4(2) . . ?
O00K C13 O00E 126.0(2) . . ?
O00K C13 C11 117.6(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 O007 C01W C01V 83.6(9) . . . . ?
Al01 O007 C01X C4 105(2) . . . . ?
Al01 O00B C00P O00M 2.8(4) . . . . ?
Al01 O00B C00P C00R -178.41(17) . . . . ?
Al01 O00E C13 O00K 3.4(4) . . . . ?
Al01 O00E C13 C11 -177.2(2) . . . . ?
Al01 O00F C1 C2 -85.3(10) . . . . ?
Al01 O00F C5 C2A -99.2(10) . . . . ?
Al01 O00H C00S O00L -9.8(4) . . . . ?
Al01 O00H C00S C0 171.4(2) . . . . ?
Al02 Al04 O06 Al01 176.43(10) 3_666 . . . ?
Al02 Al04 O00D C01M -156.8(12) 3_666 . . . ?
Al02 Al04 O00D C01N 174.6(5) 3_666 . . . ?
Al02 O008 C00V O00N -10.2(4) . . . . ?
Al02 O008 C00V C016 171.5(2) . . . . ?
Al02 O009 C01B C01E 93.6(3) . . . . ?
Al02 O00A C00O O00G 5.8(4) . . . . ?
Al02 O00A C00O C00Q -175.56(17) . . . . ?
Al02 O00D C01M C0AA 106(2) 3_666 . . . ?
Al02 O00D C01N C0AB 86.7(7) 3_666 . . . ?
Al02 O00I C00U O00J 0.3(4) 3_666 . . . ?
Al02 O00I C00U C15 179.6(2) 3_666 . . . ?
Al03 O007 C01W C01V -83.1(9) . . . . ?
Al03 O007 C01X C4 -104(2) . . . . ?
Al03 O00F C1 C2 85.0(11) . . . . ?
Al03 O00F C5 C2A 106.7(10) . . . . ?
Al03 O00G C00O O00A -1.7(4) . . . . ?
Al03 O00G C00O C00Q 179.69(17) . . . . ?
Al03 O00K C13 O00E -1.7(5) . . . . ?
Al03 O00K C13 C11 179.0(2) . . . . ?
Al03 O00N C00V O008 13.1(4) . . . . ?
Al03 O00N C00V C016 -168.5(2) . . . . ?
Al04 Al02 O009 C01B 175.8(3) 3_666 . . . ?
Al04 Al02 O0C Al03 -178.22(11) 3_666 . . . ?
Al04 O009 C01B C01E -91.8(3) 3_666 . . . ?
Al04 O00D C01M C0AA -104(2) . . . . ?
Al04 O00D C01N C0AB -86.5(7) . . . . ?
Al04 O00J C00U O00I 2.0(4) . . . . ?
Al04 O00J C00U C15 -177.29(19) . . . . ?
Al04 O00L C00S O00H 1.3(4) . . . . ?
Al04 O00L C00S C0 -179.9(2) . . . . ?
Al04 O00M C00P O00B -13.5(4) . . . . ?
Al04 O00M C00P C00R 167.73(18) . . . . ?
O06 Al01 O007 Al03 -110.04(9) . . . . ?
O06 Al01 O007 C01W 80.2(5) . . . . ?
O06 Al01 O007 C01X 46.1(13) . . . . ?
O06 Al01 O00F Al03 112.40(9) . . . . ?
O06 Al01 O00F C1 -75.2(6) . . . . ?
O06 Al01 O00F C5 -47.5(6) . . . . ?
O06 Al04 O00D Al02 111.49(9) . . . 3_666 ?
O06 Al04 O00D C01M -45.3(12) . . . . ?
O06 Al04 O00D C01N -73.9(5) . . . . ?
O007 Al01 O06 Al04 -140.78(13) . . . . ?
O007 Al01 O00F Al03 14.50(8) . . . . ?
O007 Al01 O00F C1 -173.1(6) . . . . ?
O007 Al01 O00F C5 -145.4(6) . . . . ?
O007 Al03 O0C Al02 140.37(13) . . . . ?
O007 Al03 O00F Al01 -14.53(8) . . . . ?
O007 Al03 O00F C1 173.0(6) . . . . ?
O007 Al03 O00F C5 144.7(6) . . . . ?
O008 Al02 O009 Al04 19.3(5) . . . 3_666 ?
O008 Al02 O009 C01B -164.9(4) . . . . ?
O008 Al02 O0C Al03 49.11(14) . . . . ?
O008 C00V C016 C01I 3.9(5) . . . . ?
O008 C00V C016 C01L -179.0(4) . . . . ?
O009 Al02 O0C Al03 -139.09(13) . . . . ?
O009 Al04 O06 Al01 -144.01(13) 3_666 . . . ?
O009 Al04 O00D Al02 14.48(8) 3_666 . . 3_666 ?
O009 Al04 O00D C01M -142.3(12) 3_666 . . . ?
O009 Al04 O00D C01N -170.9(5) 3_666 . . . ?
O009 C01B C01E C020 177.7(4) . . . . ?
O00A Al02 O009 Al04 157.03(8) . . . 3_666 ?
O00A Al02 O009 C01B -27.2(3) . . . . ?
O00A Al02 O0C Al03 -44.49(14) . . . . ?
O00A C00O C00Q C00X -8.1(4) . . . . ?
O00A C00O C00Q C017 175.5(3) . . . . ?
O00B Al01 O06 Al04 -48.25(14) . . . . ?
O00B Al01 O007 Al03 158.61(8) . . . . ?
O00B Al01 O007 C01W -11.1(5) . . . . ?
O00B Al01 O007 C01X -45.3(13) . . . . ?
O00B Al01 O00F Al03 -21.1(5) . . . . ?
O00B Al01 O00F C1 151.3(7) . . . . ?
O00B Al01 O00F C5 179.0(7) . . . . ?
O00B C00P C00R C00Y 10.5(4) . . . . ?
O00B C00P C00R C011 -168.0(3) . . . . ?
O0C Al02 O009 Al04 -111.51(9) . . . 3_666 ?
O0C Al02 O009 C01B 64.3(3) . . . . ?
O0C Al03 O007 Al01 111.54(9) . . . . ?
O0C Al03 O007 C01W -79.0(5) . . . . ?
O0C Al03 O007 C01X -45.6(12) . . . . ?
O0C Al03 O00F Al01 -110.98(9) . . . . ?
O0C Al03 O00F C1 76.5(6) . . . . ?
O0C Al03 O00F C5 48.3(6) . . . . ?
O00D Al02 O009 Al04 -14.47(8) 3_666 . . 3_666 ?
O00D Al02 O009 C01B 161.3(3) 3_666 . . . ?
O00D Al02 O0C Al03 142.26(13) 3_666 . . . ?
O00D Al04 O06 Al01 137.15(13) . . . . ?
O00D C01M C0AA C1AA -174(2) . . . . ?
O00D C01N C0AB C1AB -176.6(7) . . . . ?
O00E Al01 O06 Al04 7.9(6) . . . . ?
O00E Al01 O007 Al03 75.51(9) . . . . ?
O00E Al01 O007 C01W -94.2(5) . . . . ?
O00E Al01 O007 C01X -128.4(13) . . . . ?
O00E Al01 O00F Al03 -75.50(9) . . . . ?
O00E Al01 O00F C1 96.9(6) . . . . ?
O00E Al01 O00F C5 124.6(6) . . . . ?
O00F Al01 O06 Al04 140.19(13) . . . . ?
O00F Al01 O007 Al03 -14.62(8) . . . . ?
O00F Al01 O007 C01W 175.7(5) . . . . ?
O00F Al01 O007 C01X 141.5(13) . . . . ?
O00F Al03 O007 Al01 14.55(8) . . . . ?
O00F Al03 O007 C01W -176.0(5) . . . . ?
O00F Al03 O007 C01X -142.6(12) . . . . ?
O00F Al03 O0C Al02 -140.75(13) . . . . ?
O00F C1 C2 C3 178.0(11) . . . . ?
O00F C5 C2A C3A -177.5(12) . . . . ?
O00G Al03 O007 Al01 -157.01(8) . . . . ?
O00G Al03 O007 C01W 12.5(5) . . . . ?
O00G Al03 O007 C01X 45.9(12) . . . . ?
O00G Al03 O0C Al02 46.58(14) . . . . ?
O00G Al03 O00F Al01 30.7(5) . . . . ?
O00G Al03 O00F C1 -141.7(7) . . . . ?
O00G Al03 O00F C5 -170.0(7) . . . . ?
O00G C00O C00Q C00X 170.6(2) . . . . ?
O00G C00O C00Q C017 -5.8(4) . . . . ?
O00H Al01 O06 Al04 45.70(14) . . . . ?
O00H Al01 O007 Al03 34.6(5) . . . . ?
O00H Al01 O007 C01W -135.2(6) . . . . ?
O00H Al01 O007 C01X -169.3(13) . . . . ?
O00H Al01 O00F Al03 -157.00(8) . . . . ?
O00H Al01 O00F C1 15.4(6) . . . . ?
O00H Al01 O00F C5 43.1(6) . . . . ?
O00H C00S C0 C7 171.3(3) . . . . ?
O00H C00S C0 C6 -5.0(5) . . . . ?
O00I Al02 O009 Al04 74.94(9) 3_666 . . 3_666 ?
O00I Al02 O009 C01B -109.3(3) 3_666 . . . ?
O00I C00U C15 C16 5.3(4) . . . . ?
O00I C00U C15 C19 -172.5(3) . . . . ?
O00J Al04 O06 Al01 -2.4(6) . . . . ?
O00J Al04 O00D Al02 -74.98(9) . . . 3_666 ?
O00J Al04 O00D C01M 128.3(12) . . . . ?
O00J Al04 O00D C01N 99.6(5) . . . . ?
O00J C00U C15 C16 -175.3(2) . . . . ?
O00J C00U C15 C19 6.9(4) . . . . ?
O00K Al03 O007 Al01 -74.52(9) . . . . ?
O00K Al03 O007 C01W 94.9(5) . . . . ?
O00K Al03 O007 C01X 128.3(12) . . . . ?
O00K Al03 O0C Al02 -4.2(6) . . . . ?
O00K Al03 O00F Al01 76.21(9) . . . . ?
O00K Al03 O00F C1 -96.3(6) . . . . ?
O00K Al03 O00F C5 -124.5(6) . . . . ?
O00L Al04 O06 Al01 -50.23(14) . . . . ?
O00L Al04 O00D Al02 -24.3(5) . . . 3_666 ?
O00L Al04 O00D C01M 179(51) . . . . ?
O00L Al04 O00D C01N 150.3(6) . . . . ?
O00L C00S C0 C7 -7.6(5) . . . . ?
O00L C00S C0 C6 176.1(3) . . . . ?
O00M Al04 O06 Al01 42.80(14) . . . . ?
O00M Al04 O00D Al02 -157.11(8) . . . 3_666 ?
O00M Al04 O00D C01M 46.1(12) . . . . ?
O00M Al04 O00D C01N 17.5(5) . . . . ?
O00M C00P C00R C00Y -170.7(2) . . . . ?
O00M C00P C00R C011 10.8(4) . . . . ?
O00N Al03 O007 Al01 -23.5(5) . . . . ?
O00N Al03 O007 C01W 145.9(6) . . . . ?
O00N Al03 O007 C01X 179(41) . . . . ?
O00N Al03 O0C Al02 -47.54(14) . . . . ?
O00N Al03 O00F Al01 158.56(8) . . . . ?
O00N Al03 O00F C1 -13.9(6) . . . . ?
O00N Al03 O00F C5 -42.2(6) . . . . ?
O00N C00V C016 C01I -174.6(4) . . . . ?
O00N C00V C016 C01L 2.5(5) . . . . ?
C00O C00Q C00X C012 -177.3(2) . . . . ?
C00O C00Q C017 N00Z 177.8(3) . . . . ?
C00P C00R C00Y C010 -177.7(2) . . . . ?
C00P C00R C011 N00T 177.1(3) . . . . ?
C00Q C00X C012 C018 0.3(4) . . . . ?
C00R C00Y C010 C015 0.6(4) . . . . ?
C00S C0 C7 N10 -178.5(5) . . . . ?
C00S C0 C6 C8 -179.3(4) . . . . ?
C00U C15 C16 N3 -177.8(3) . . . . ?
C00U C15 C19 C18 177.8(3) . . . . ?
C00V C016 C01I C01R 177.9(5) . . . . ?
C00V C016 C01L N01P -179.6(5) . . . . ?
C00X C00Q C017 N00Z 1.2(5) . . . . ?
C00X C012 C018 N00Z -0.2(5) . . . . ?
C00Y C00R C011 N00T -1.5(4) . . . . ?
C00Y C010 C015 N00T -1.5(5) . . . . ?
C011 C00R C00Y C010 0.8(4) . . . . ?
C011 N00T C015 C010 0.9(5) . . . . ?
C0 C7 N10 C9 -2.4(9) . . . . ?
C0 C6 C8 C9 -2.1(8) . . . . ?
C7 C0 C6 C8 4.4(7) . . . . ?
C7 N10 C9 C8 5.0(11) . . . . ?
C015 N00T C011 C00R 0.6(5) . . . . ?
C016 C01I C01R C01Y 1.4(11) . . . . ?
C016 C01L N01P C01Y 2.0(10) . . . . ?
C017 C00Q C00X C012 -0.8(4) . . . . ?
C017 N00Z C018 C012 0.6(6) . . . . ?
C018 N00Z C017 C00Q -1.1(6) . . . . ?
C01I C016 C01L N01P -2.4(7) . . . . ?
C01I C01R C01Y N01P -1.8(13) . . . . ?
C01L C016 C01I C01R 0.7(8) . . . . ?
C01L N01P C01Y C01R 0.2(13) . . . . ?
C12 C01V C01W O007 179.8(8) . . . . ?
C15 C16 N3 C17 0.0 . . . . ?
C16 C15 C19 C18 0.0 . . . . ?
C16 N3 C17 C18 0.0 . . . . ?
N3 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C15 0.0 . . . . ?
C19 C15 C16 N3 0.0 . . . . ?
C11 C10A N2A C14A 1.6(9) . . . . ?
C11 C11A C10 C14A 0.9(14) . . . . ?
C10A C11 C11A C10 3.7(11) . . . . ?
C10A C11 C13 O00E 3.0(6) . . . . ?
C10A C11 C13 O00K -177.6(4) . . . . ?
C10A N2A C14A C10 3.4(14) . . . . ?
N2A C14A C10 C11A -4.7(16) . . . . ?
C11A C11 C10A N2A -5.0(8) . . . . ?
C11A C11 C13 O00E -173.2(5) . . . . ?
C11A C11 C13 O00K 6.2(7) . . . . ?
C12A C4 C01X O007 -167(3) . . . . ?
C6 C0 C7 N10 -2.1(8) . . . . ?
C6 C8 C9 N10 -2.8(11) . . . . ?
C13 C11 C10A N2A 178.7(4) . . . . ?
C13 C11 C11A C10 180.0(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 282 electrons were 
found in a volume of 1200Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[C3H7OH], [H2O] per Formula Unit 
which account for 294 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 600.3 141.2 '4 C3H7OH,1 H2O'
2 0.000 0.500 0.000 600.3 141.2 '4 C3H7OH,1 H2O'

_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
;
####################################################################### 
# 
# 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-197
_database_code_depnum_ccdc_archive 'CCDC 2324133'
loop_
_audit_author_name
_audit_author_address
'Ran-Qi Chen'
;Fujian Institute of the Structure of Matter, Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2024-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H108 Al8 Cl2 Cu2 N12 O36, 0.5(Cl2), 0.5(H4 O2), 0.25(O)'
_chemical_formula_sum            'C96 H110 Al8 Cl3 Cu2 N12 O37.25'
_chemical_formula_weight         2477.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.5529(7)
_cell_length_b                   22.1715(11)
_cell_length_c                   24.0417(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.549(5)
_cell_angle_gamma                90
_cell_volume                     6598.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7410
_cell_measurement_theta_min      2.6600
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19748
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         3.570
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5298
_reflns_number_total             9036
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         9036
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1127
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.3472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C027-C029
 1.6 with sigma of 0.01
3. Rigid bond restraints
 C15, C4, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C026) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C022) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(Cl02) \\sim Ueq,
Uanis(Cu05) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(N01L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(Cu05) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N01Q) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(N01F) \\sim Ueq,
Uanis(C023) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cu00, Cl1, O00O, C00Z, C018, C01G, H01G, H01F, C01O, H01Q, N01Q, C01V, C023,
 O2, C3, H3, C12, H12, O00I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: Cl06(0.5) Cu00(0.5) H01G(0.4) H01F(0.6) C01V(0.4) H01W(0.4)
 C023(0.4) H023(0.4) Cl02(0.5) C025(0.5) H02F(0.5) H02G(0.5) C026(0.5)
 H02H(0.5) H02I(0.5) Cl1(0.5) O2(0.25) H2A(0.25) H2B(0.25) C3(0.6) H3(0.6)
 C12(0.6) H12(0.6) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) C4(0.5) H4A(0.5) H4B(0.5) O1(0.125) H1A(0.125) H1B(0.125) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) O0AA(0.125) H0AC(0.125) H0AD(0.125) O1AA(0.125)
7.a Riding coordinates:
 O08(H08), O00B(H00B), O2(H2A,H2B), O1(H1A,H1B), O0AA(H0AC,H0AD)
7.b Secondary CH2 refined with riding coordinates:
 C01H(H01H,H01I), C01I(H01J,H01K), C01M(H01N,H01O), C01X(H01Y,H), C020(H02A,
 H02B), C025(H02F,H02G), C026(H02H,H02I), C027(H02J,H02K), C0AA(H0AA,H0AB),
 C4(H4A,H4B)
7.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C014(H014), C015(H015), C016(H016), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01G(H01F), C01J(H01L),
 C01K(H01M), C01N(H01P), C01O(H01Q), C01P(H01R), C01R(H01S), C01S(H01T),
 C01T(H01U), C01U(H01V), C01V(H01W), C01W(H01X), C01Z(H01Z), C021(H021),
 C023(H023), C3(H3), C12(H12)
7.d Idealised Me refined as rotating group:
 C022(H02C,H02D,H02E), C028(H02L,H02M,H02N), C029(H02O,H02P,H02Q), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.56428(18) 0.64720(9) 0.60016(8) 0.0506(6) Uani 1 1 d . . . . .
Al02 Al 0.39273(19) 0.60788(10) 0.36589(8) 0.0520(6) Uani 1 1 d . . . . .
Al03 Al 0.47235(19) 0.68168(9) 0.48652(8) 0.0505(6) Uani 1 1 d . . . . .
Al04 Al 0.6270(2) 0.51727(10) 0.66623(8) 0.0546(6) Uani 1 1 d . . . . .
Cu05 Cu 0.500000 1.000000 0.500000 0.1773(18) Uani 1 2 d S U P . .
Cl06 Cl 0.4350(3) 0.49807(15) 0.50806(14) 0.0565(9) Uani 0.5 1 d . . P . .
O07 O 0.4303(4) 0.6514(2) 0.55204(19) 0.0493(11) Uani 1 1 d . . . . .
O08 O 0.4468(4) 0.6144(2) 0.44197(18) 0.0506(12) Uani 1 1 d . . . . .
H08 H 0.462214 0.580698 0.459119 0.061 Uiso 1 1 d R U . . .
O09 O 0.3314(4) 0.7113(2) 0.4581(2) 0.0583(13) Uani 1 1 d . . . . .
O00A O 0.5021(4) 0.6505(2) 0.66705(18) 0.0532(12) Uani 1 1 d . . . . .
O00B O 0.5755(4) 0.5646(2) 0.60467(18) 0.0507(12) Uani 1 1 d . . . . .
H00B H 0.553317 0.545361 0.573830 0.061 Uiso 1 1 d R U . . .
O00C O 0.5353(5) 0.7211(2) 0.42971(19) 0.0596(13) Uani 1 1 d . . . . .
O00D O 0.3026(4) 0.5416(2) 0.37038(19) 0.0524(12) Uani 1 1 d . . . . .
O00E O 0.6050(4) 0.6581(2) 0.52897(19) 0.0506(11) Uani 1 1 d . . . . .
O00F O 0.5621(4) 0.7348(2) 0.6098(2) 0.0586(13) Uani 1 1 d . . . . .
O00G O 0.7081(4) 0.6551(2) 0.64029(19) 0.0588(13) Uani 1 1 d . . . . .
O00H O 0.4897(5) 0.7608(2) 0.5218(2) 0.0606(14) Uani 1 1 d . . . . .
O00I O 0.3343(5) 0.6177(2) 0.2868(2) 0.0630(13) Uani 1 1 d . . . . .
O00J O 0.4922(5) 0.6680(2) 0.3498(2) 0.0597(13) Uani 1 1 d . . . . .
O00K O 0.2836(4) 0.6662(2) 0.3737(2) 0.0567(13) Uani 1 1 d . . . . .
O00L O 0.5223(4) 0.4563(2) 0.65249(19) 0.0547(12) Uani 1 1 d . . . . .
O00M O 0.5512(5) 0.5641(2) 0.7127(2) 0.0670(15) Uani 1 1 d . . . . .
O00N O 0.7528(5) 0.5666(3) 0.6832(2) 0.0677(15) Uani 1 1 d . . . . .
O00O O 0.3148(5) 0.5194(2) 0.26113(19) 0.0654(14) Uani 1 1 d . . . . .
Cu00 Cu 0.2292(6) 0.5076(3) 0.0245(2) 0.180(2) Uani 0.5 1 d . . P . .
C00Q C 0.5295(7) 0.7729(3) 0.5719(3) 0.0577(19) Uani 1 1 d . . . . .
C00R C 0.5402(6) 0.7093(3) 0.3785(3) 0.0556(18) Uani 1 1 d . . . . .
C00S C 0.5049(6) 0.6144(3) 0.7073(3) 0.0530(18) Uani 1 1 d . . . . .
C00T C 0.2685(7) 0.7005(3) 0.4135(3) 0.0568(19) Uani 1 1 d . . . . .
C00U C 0.7736(7) 0.6192(4) 0.6687(3) 0.061(2) Uani 1 1 d . . . . .
C00V C 0.4480(7) 0.6330(3) 0.7550(3) 0.0564(19) Uani 1 1 d . . . . .
C00W C 0.3950(7) 0.6881(4) 0.7552(3) 0.062(2) Uani 1 1 d . . . . .
H00W H 0.392024 0.714191 0.724631 0.075 Uiso 1 1 calc R U . . .
C00X C 0.6105(6) 0.7502(4) 0.3500(3) 0.063(2) Uani 1 1 d . . . . .
C00Y C 0.1642(8) 0.7338(4) 0.4054(4) 0.071(2) Uani 1 1 d . . . . .
C00Z C 0.3114(7) 0.5763(4) 0.2513(3) 0.0603(17) Uani 1 1 d . . . . .
N011 N 0.3464(7) 0.7043(4) 0.8010(4) 0.095(3) Uani 1 1 d . . . . .
C012 C 0.5367(8) 0.8375(4) 0.5872(4) 0.072(2) Uani 1 1 d . . . . .
C013 C 0.8866(8) 0.6418(5) 0.6866(4) 0.081(3) Uani 1 1 d . . . . .
C014 C 0.6508(8) 0.8039(5) 0.3763(4) 0.085(3) Uani 1 1 d . . . . .
H014 H 0.637000 0.812577 0.412231 0.102 Uiso 1 1 calc R U . . .
C015 C 0.6309(8) 0.7382(5) 0.2966(4) 0.083(3) Uani 1 1 d . . . . .
H015 H 0.604296 0.703194 0.277838 0.100 Uiso 1 1 calc R U . . .
C016 C 0.7074(9) 0.8421(5) 0.3514(4) 0.094(4) Uani 1 1 d . . . . .
H016 H 0.732816 0.877908 0.368893 0.113 Uiso 1 1 calc R U . . .
N017 N 0.5196(12) 0.9402(4) 0.5591(4) 0.140(5) Uani 1 1 d . . . . .
C018 C 0.2760(9) 0.5946(4) 0.1914(3) 0.080(3) Uani 1 1 d . . . . .
N019 N 0.6920(8) 0.7790(6) 0.2708(4) 0.113(4) Uani 1 1 d . . . . .
C01A C 0.3538(11) 0.6645(5) 0.8440(5) 0.107(4) Uani 1 1 d . . . . .
H01A H 0.321271 0.674589 0.874822 0.129 Uiso 1 1 calc R U . . .
C01B C 0.0867(8) 0.7248(6) 0.3582(5) 0.097(3) Uani 1 1 d . . . . .
H01B H 0.097604 0.697365 0.330424 0.117 Uiso 1 1 calc R U . . .
C01C C 0.9122(9) 0.7021(6) 0.6740(5) 0.102(4) Uani 1 1 d . . . . .
H01C H 0.857548 0.724503 0.652599 0.122 Uiso 1 1 calc R U . . .
C01D C 0.4038(12) 0.6127(4) 0.8452(4) 0.112(5) Uani 1 1 d . . . . .
H01D H 0.407881 0.586934 0.875958 0.134 Uiso 1 1 calc R U . . .
C01E C 0.5145(12) 0.8799(4) 0.5491(4) 0.110(4) Uani 1 1 d . . . . .
H01E H 0.493266 0.867615 0.511903 0.132 Uiso 1 1 calc R U . . .
N01F N -0.0126(10) 0.7597(7) 0.3536(6) 0.150(4) Uani 1 1 d . U . . .
C01G C 0.2505(11) 0.6546(5) 0.1784(5) 0.104(3) Uani 1 1 d . . . . .
H01G H 0.276782 0.684873 0.203830 0.125 Uiso 0.4 1 calc R U P A 1
H01F H 0.240399 0.682577 0.205915 0.125 Uiso 0.6 1 calc R U P B 2
C01H C 0.7015(9) 0.6506(7) 0.5111(5) 0.108(4) Uani 1 1 d . . . . .
H01H H 0.686676 0.635741 0.472645 0.129 Uiso 1 1 calc R U . . .
H01I H 0.740601 0.619124 0.533925 0.129 Uiso 1 1 calc R U . . .
C01I C 0.3305(8) 0.6276(5) 0.5590(4) 0.087(3) Uani 1 1 d . U . . .
H01J H 0.341767 0.594301 0.585480 0.104 Uiso 1 1 calc R U . . .
H01K H 0.293847 0.612082 0.523177 0.104 Uiso 1 1 calc R U . . .
C01J C 0.7272(9) 0.8276(7) 0.2999(6) 0.112(5) Uani 1 1 d . . . . .
H01L H 0.769648 0.854253 0.283220 0.134 Uiso 1 1 calc R U . . .
C01K C 0.4487(12) 0.5983(4) 0.8006(4) 0.112(5) Uani 1 1 d . . . . .
H01M H 0.483242 0.561128 0.801132 0.134 Uiso 1 1 calc R U . . .
N01L N 1.0083(10) 0.7305(6) 0.6899(6) 0.137(4) Uani 1 1 d . U . . .
C01M C 0.2623(10) 0.6731(7) 0.5798(5) 0.115(4) Uani 1 1 d . U . . .
H01N H 0.254688 0.708165 0.555328 0.138 Uiso 1 1 calc R U . . .
H01O H 0.293930 0.685853 0.617574 0.138 Uiso 1 1 calc R U . . .
C01N C 0.0555(12) 0.8088(8) 0.4420(6) 0.155(7) Uani 1 1 d . . . . .
H01P H 0.044661 0.835389 0.470463 0.186 Uiso 1 1 calc R U . . .
C01O C 0.2685(13) 0.5536(6) 0.1479(4) 0.124(5) Uani 1 1 d . . . . .
H01Q H 0.287144 0.513772 0.157157 0.149 Uiso 1 1 calc R U . . .
C01P C 0.1463(11) 0.7773(6) 0.4455(5) 0.117(4) Uani 1 1 d . . . . .
H01R H 0.200944 0.784306 0.476030 0.141 Uiso 1 1 calc R U . . .
N01Q N 0.2369(11) 0.5665(5) 0.0941(4) 0.124(3) Uani 1 1 d . U . . .
C01R C 0.5716(13) 0.8547(5) 0.6429(4) 0.119(5) Uani 1 1 d . . . . .
H01S H 0.586195 0.825893 0.671253 0.143 Uiso 1 1 calc R U . . .
C01S C 0.9652(9) 0.6069(7) 0.7144(6) 0.119(4) Uani 1 1 d . . . . .
H01T H 0.953250 0.566648 0.722486 0.142 Uiso 1 1 calc R U . . .
C01T C 1.0706(10) 0.6353(9) 0.7313(7) 0.143(6) Uani 1 1 d . . . . .
H01U H 1.128158 0.614570 0.752182 0.171 Uiso 1 1 calc R U . . .
C01U C -0.0179(13) 0.8013(8) 0.3975(7) 0.141(5) Uani 1 1 d . U . . .
H01V H -0.079230 0.825375 0.394378 0.170 Uiso 1 1 calc R U . . .
C01V C 0.184(2) 0.6699(13) 0.1263(11) 0.078(4) Uani 0.4 1 d . U P C 1
H01W H 0.153663 0.707945 0.119725 0.094 Uiso 0.4 1 calc R U P C 1
C01W C 0.5517(17) 0.9557(5) 0.6118(6) 0.161(8) Uani 1 1 d . . . . .
H01X H 0.552547 0.996624 0.620579 0.193 Uiso 1 1 calc R U . . .
C01X C 0.2170(11) 0.5349(6) 0.4014(6) 0.126(4) Uani 1 1 d . U . . .
H01Y H 0.219356 0.494170 0.416240 0.151 Uiso 1 1 calc R U . . .
H H 0.229673 0.562208 0.433328 0.151 Uiso 1 1 calc R U . . .
C01Z C 0.5842(18) 0.9157(6) 0.6553(6) 0.165(8) Uani 1 1 d . . . . .
H01Z H 0.613255 0.929051 0.691356 0.198 Uiso 1 1 calc R U . . .
C020 C 0.7688(14) 0.6990(9) 0.5120(8) 0.156(6) Uani 1 1 d . U . . .
H02A H 0.784163 0.715173 0.549968 0.187 Uiso 1 1 calc R U . . .
H02B H 0.733353 0.730250 0.487394 0.187 Uiso 1 1 calc R U . . .
C021 C 1.0805(15) 0.6926(9) 0.7155(8) 0.149(6) Uani 1 1 d . U . . .
H021 H 1.150150 0.708126 0.724049 0.179 Uiso 1 1 calc R U . . .
C022 C 0.1437(12) 0.6413(10) 0.5803(8) 0.169(7) Uani 1 1 d . U . . .
H02C H 0.094752 0.652880 0.546947 0.254 Uiso 1 1 calc R U . . .
H02D H 0.115497 0.654197 0.613058 0.254 Uiso 1 1 calc R U . . .
H02E H 0.151757 0.598213 0.581017 0.254 Uiso 1 1 calc R U . . .
C023 C 0.167(3) 0.6216(15) 0.0832(14) 0.103(5) Uani 0.4 1 d . U P C 1
H023 H 0.115175 0.625212 0.050940 0.124 Uiso 0.4 1 calc R U P C 1
Cl02 Cl 0.3915(14) 1.0454(8) 0.5508(6) 0.249(6) Uani 0.5 1 d . U P . .
C025 C 0.4108(16) 0.4611(10) 0.6429(10) 0.081(5) Uani 0.5 1 d . U P D 1
H02F H 0.380048 0.432073 0.614561 0.097 Uiso 0.5 1 calc R U P D 1
H02G H 0.389645 0.501204 0.629113 0.097 Uiso 0.5 1 calc R U P D 1
C026 C 0.366(2) 0.4485(16) 0.7013(13) 0.124(9) Uani 0.5 1 d . U P D 1
H02H H 0.371601 0.406005 0.710870 0.149 Uiso 0.5 1 calc R U P D 1
H02I H 0.407236 0.471456 0.731981 0.149 Uiso 0.5 1 calc R U P D 1
C027 C 0.1151(14) 0.5454(9) 0.3725(8) 0.168(7) Uani 1 1 d D U . . .
H02J H 0.102016 0.521307 0.338298 0.202 Uiso 1 1 calc R U . . .
H02K H 0.106294 0.587594 0.362210 0.202 Uiso 1 1 calc R U . . .
C028 C 0.8802(16) 0.6805(12) 0.4918(10) 0.221(10) Uani 1 1 d . U . . .
H02L H 0.904019 0.712997 0.470495 0.331 Uiso 1 1 calc R U . . .
H02M H 0.868962 0.645065 0.468584 0.331 Uiso 1 1 calc R U . . .
H02N H 0.934038 0.672367 0.524173 0.331 Uiso 1 1 calc R U . . .
C029 C 0.0324(17) 0.5266(12) 0.4142(10) 0.230(10) Uani 1 1 d D U . . .
H02O H -0.008129 0.491755 0.399439 0.345 Uiso 1 1 calc R U . . .
H02P H -0.016183 0.559418 0.417208 0.345 Uiso 1 1 calc R U . . .
H02Q H 0.072349 0.517427 0.450843 0.345 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3057(9) 0.5685(3) -0.0410(3) 0.156(3) Uani 0.5 1 d . . P . .
O2 O 0.000000 0.500000 0.000000 0.103(6) Uani 0.5 2 d S U P . .
H2A H 0.046350 0.472000 0.000340 0.155 Uiso 0.25 1 d R U P . .
H2B H -0.059380 0.481670 0.000270 0.155 Uiso 0.25 1 d R U P . .
C3 C 0.2408(19) 0.6707(11) 0.1201(9) 0.106(4) Uani 0.6 1 d . U P C 2
H3 H 0.240940 0.710908 0.109131 0.128 Uiso 0.6 1 calc R U P C 2
C12 C 0.231(2) 0.6252(11) 0.0808(10) 0.116(4) Uani 0.6 1 d . U P C 2
H12 H 0.220245 0.635719 0.042840 0.139 Uiso 0.6 1 calc R U P C 2
C11 C 0.252(3) 0.468(2) 0.6906(17) 0.189(14) Uani 0.5 1 d . U P D 1
H11A H 0.218512 0.457832 0.722433 0.283 Uiso 0.5 1 calc R U P D 1
H11B H 0.214913 0.448329 0.657533 0.283 Uiso 0.5 1 calc R U P D 1
H11C H 0.248861 0.511022 0.685043 0.283 Uiso 0.5 1 calc R U P D 1
C0AA C 0.428(2) 0.4540(13) 0.6880(15) 0.118(7) Uani 0.5 1 d . U P D 2
H0AA H 0.406901 0.412167 0.691011 0.141 Uiso 0.5 1 calc R U P D 2
H0AB H 0.455720 0.468122 0.725768 0.141 Uiso 0.5 1 calc R U P D 2
C4 C 0.334(3) 0.4878(17) 0.6668(15) 0.142(9) Uani 0.5 1 d . U P D 2
H4A H 0.349643 0.530592 0.664923 0.171 Uiso 0.5 1 calc R U P D 2
H4B H 0.277125 0.481678 0.688954 0.171 Uiso 0.5 1 calc R U P D 2
O1 O 0.750(6) 0.935(3) 0.444(3) 0.12(2) Uani 0.125 1 d . U P . .
H1A H 0.690014 0.951443 0.430006 0.186 Uiso 0.125 1 d R U P . .
H1B H 0.796324 0.962533 0.444246 0.186 Uiso 0.125 1 d R U P . .
C15 C 0.307(3) 0.460(2) 0.6084(17) 0.195(13) Uani 0.5 1 d . U P D 2
H15A H 0.353570 0.475920 0.584430 0.293 Uiso 0.5 1 calc R U P D 2
H15B H 0.232929 0.468898 0.592726 0.293 Uiso 0.5 1 calc R U P D 2
H15C H 0.315773 0.416856 0.611260 0.293 Uiso 0.5 1 calc R U P D 2
O0AA O 0.827(7) 0.891(4) 0.500(4) 0.15(3) Uani 0.125 1 d . U P . .
H0AC H 0.815019 0.876186 0.531179 0.232 Uiso 0.125 1 d R U P . .
H0AD H 0.789159 0.870636 0.474879 0.232 Uiso 0.125 1 d R U P . .
O1AA O 0.006(6) 0.592(3) 0.221(3) 0.12(2) Uani 0.125 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al03 2.887(3) . ?
Al01 O07 1.879(5) . ?
Al01 O00A 1.902(5) . ?
Al01 O00B 1.839(5) . ?
Al01 O00E 1.881(5) . ?
Al01 O00F 1.958(5) . ?
Al01 O00G 1.909(6) . ?
Al02 Al04 2.880(3) 3_666 ?
Al02 O08 1.848(5) . ?
Al02 O00D 1.868(5) . ?
Al02 O00I 1.934(5) . ?
Al02 O00J 1.909(6) . ?
Al02 O00K 1.916(5) . ?
Al02 O00L 1.875(5) 3_666 ?
Al03 O07 1.867(5) . ?
Al03 O08 1.833(5) . ?
Al03 O09 1.905(6) . ?
Al03 O00C 1.900(5) . ?
Al03 O00E 1.877(5) . ?
Al03 O00H 1.945(5) . ?
Al04 O00B 1.841(5) . ?
Al04 O00D 1.875(5) 3_666 ?
Al04 O00L 1.876(6) . ?
Al04 O00M 1.894(5) . ?
Al04 O00N 1.907(6) . ?
Al04 O00O 1.955(5) 3_666 ?
Cu05 N017 1.928(10) . ?
Cu05 N017 1.928(10) 3_676 ?
Cu05 Cl02 2.217(18) . ?
Cu05 Cl02 2.217(18) 3_676 ?
Cl06 Cl06 1.740(8) 3_666 ?
O07 C01I 1.395(11) . ?
O08 H08 0.8605 . ?
O09 C00T 1.245(9) . ?
O00A C00S 1.253(9) . ?
O00B H00B 0.8603 . ?
O00C C00R 1.270(9) . ?
O00D C01X 1.414(14) . ?
O00E C01H 1.361(11) . ?
O00F C00Q 1.260(10) . ?
O00G C00U 1.261(10) . ?
O00H C00Q 1.253(9) . ?
O00I C00Z 1.253(9) . ?
O00J C00R 1.241(9) . ?
O00K C00T 1.260(9) . ?
O00L C025 1.38(2) . ?
O00L C0AA 1.57(3) . ?
O00M C00S 1.254(9) . ?
O00N C00U 1.258(10) . ?
O00O C00Z 1.284(9) . ?
Cu00 N01Q 2.111(11) . ?
Cu00 Cl02 2.346(18) 4_575 ?
Cu00 Cl1 2.393(10) . ?
Cu00 H1A 1.85(8) 2_645 ?
Cu00 H1B 1.32(7) 2_645 ?
C00Q C012 1.478(11) . ?
C00R C00X 1.507(11) . ?
C00S C00V 1.506(10) . ?
C00T C00Y 1.488(11) . ?
C00U C013 1.499(13) . ?
C00V C00W 1.392(11) . ?
C00V C01K 1.338(12) . ?
C00W H00W 0.9300 . ?
C00W N011 1.391(11) . ?
C00X C014 1.401(13) . ?
C00X C015 1.377(12) . ?
C00Y C01B 1.381(14) . ?
C00Y C01P 1.407(15) . ?
C00Z C018 1.491(11) . ?
N011 C01A 1.353(15) . ?
C012 C01E 1.310(13) . ?
C012 C01R 1.391(13) . ?
C013 C01C 1.419(16) . ?
C013 C01S 1.343(16) . ?
C014 H014 0.9300 . ?
C014 C016 1.311(12) . ?
C015 H015 0.9300 . ?
C015 N019 1.397(13) . ?
C016 H016 0.9300 . ?
C016 C01J 1.342(18) . ?
N017 C01E 1.359(12) . ?
N017 C01W 1.311(15) . ?
C018 C01G 1.393(14) . ?
C018 C01O 1.377(14) . ?
N019 C01J 1.321(17) . ?
C01A H01A 0.9300 . ?
C01A C01D 1.307(16) . ?
C01B H01B 0.9300 . ?
C01B N01F 1.455(15) . ?
C01C H01C 0.9300 . ?
C01C N01L 1.358(15) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.330(13) . ?
C01E H01E 0.9300 . ?
N01F C01U 1.412(19) . ?
C01G H01G 0.9300 . ?
C01G H01F 0.9300 . ?
C01G C01V 1.42(3) . ?
C01G C3 1.43(2) . ?
C01H H01H 0.9700 . ?
C01H H01I 0.9700 . ?
C01H C020 1.363(19) . ?
C01I H01J 0.9700 . ?
C01I H01K 0.9700 . ?
C01I C01M 1.464(16) . ?
C01J H01L 0.9300 . ?
C01K H01M 0.9300 . ?
N01L C021 1.31(2) . ?
C01M H01N 0.9700 . ?
C01M H01O 0.9700 . ?
C01M C022 1.650(18) . ?
C01N H01P 0.9300 . ?
C01N C01P 1.328(15) . ?
C01N C01U 1.302(18) . ?
C01O H01Q 0.9300 . ?
C01O N01Q 1.321(13) . ?
C01P H01R 0.9300 . ?
N01Q C023 1.50(4) . ?
N01Q C12 1.34(3) . ?
C01R H01S 0.9300 . ?
C01R C01Z 1.389(16) . ?
C01S H01T 0.9300 . ?
C01S C01T 1.461(18) . ?
C01T H01U 0.9300 . ?
C01T C021 1.34(2) . ?
C01U H01V 0.9300 . ?
C01V H01W 0.9300 . ?
C01V C023 1.48(4) . ?
C01W H01X 0.9300 . ?
C01W C01Z 1.380(19) . ?
C01X H01Y 0.9700 . ?
C01X H 0.9700 . ?
C01X C027 1.371(19) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C028 1.61(2) . ?
C021 H021 0.9300 . ?
C022 H02C 0.9600 . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C023 H023 0.9300 . ?
Cl02 H1A 1.19(7) 3_676 ?
C025 H02F 0.9700 . ?
C025 H02G 0.9700 . ?
C025 C026 1.62(4) . ?
C026 H02H 0.9700 . ?
C026 H02I 0.9700 . ?
C026 C11 1.48(4) . ?
C027 H02J 0.9700 . ?
C027 H02K 0.9700 . ?
C027 C029 1.614(10) . ?
C028 H02L 0.9600 . ?
C028 H02M 0.9600 . ?
C028 H02N 0.9600 . ?
C029 H02O 0.9600 . ?
C029 H02P 0.9600 . ?
C029 H02Q 0.9600 . ?
O2 H2A 0.8499 . ?
O2 H2A 0.8499 3_565 ?
O2 H2B 0.8500 . ?
O2 H2B 0.8500 3_565 ?
C3 H3 0.9300 . ?
C3 C12 1.37(3) . ?
C12 H12 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C4 1.42(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C15 1.52(4) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8501 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O0AA H0AC 0.8499 . ?
O0AA H0AD 0.8503 . ?

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
O07 Al01 Al03 39.44(15) . . ?
O07 Al01 O00A 93.9(2) . . ?
O07 Al01 O00E 77.5(2) . . ?
O07 Al01 O00F 89.7(2) . . ?
O07 Al01 O00G 169.0(2) . . ?
O00A Al01 Al03 129.36(19) . . ?
O00A Al01 O00F 81.1(2) . . ?
O00A Al01 O00G 93.2(2) . . ?
O00B Al01 Al03 109.53(17) . . ?
O00B Al01 O07 97.9(2) . . ?
O00B Al01 O00A 91.5(2) . . ?
O00B Al01 O00E 98.7(2) . . ?
O00B Al01 O00F 169.8(2) . . ?
O00B Al01 O00G 90.3(2) . . ?
O00E Al01 Al03 39.75(16) . . ?
O00E Al01 O00A 167.4(2) . . ?
O00E Al01 O00F 89.5(2) . . ?
O00E Al01 O00G 94.1(2) . . ?
O00F Al01 Al03 80.68(16) . . ?
O00G Al01 Al03 130.55(18) . . ?
O00G Al01 O00F 83.1(2) . . ?
O08 Al02 Al04 110.02(17) . 3_666 ?
O08 Al02 O00D 97.5(2) . . ?
O08 Al02 O00I 169.0(2) . . ?
O08 Al02 O00J 90.0(2) . . ?
O08 Al02 O00K 90.0(2) . . ?
O08 Al02 O00L 99.4(2) . 3_666 ?
O00D Al02 Al04 39.79(16) . 3_666 ?
O00D Al02 O00I 90.6(2) . . ?
O00D Al02 O00J 169.5(2) . . ?
O00D Al02 O00K 94.3(2) . . ?
O00D Al02 O00L 77.9(2) . 3_666 ?
O00I Al02 Al04 80.97(17) . 3_666 ?
O00J Al02 Al04 130.41(19) . 3_666 ?
O00J Al02 O00I 82.9(2) . . ?
O00J Al02 O00K 92.9(2) . . ?
O00K Al02 Al04 130.2(2) . 3_666 ?
O00K Al02 O00I 82.0(2) . . ?
O00L Al02 Al04 39.87(17) 3_666 3_666 ?
O00L Al02 O00I 89.5(2) 3_666 . ?
O00L Al02 O00J 93.7(2) 3_666 . ?
O00L Al02 O00K 168.4(3) 3_666 . ?
O07 Al03 Al01 39.74(16) . . ?
O07 Al03 O09 92.9(2) . . ?
O07 Al03 O00C 168.8(2) . . ?
O07 Al03 O00E 77.9(2) . . ?
O07 Al03 O00H 89.0(2) . . ?
O08 Al03 Al01 109.96(17) . . ?
O08 Al03 O07 98.9(2) . . ?
O08 Al03 O09 90.5(2) . . ?
O08 Al03 O00C 90.4(2) . . ?
O08 Al03 O00E 98.3(2) . . ?
O08 Al03 O00H 170.0(2) . . ?
O09 Al03 Al01 129.22(18) . . ?
O09 Al03 O00H 82.8(2) . . ?
O00C Al03 Al01 130.8(2) . . ?
O00C Al03 O09 93.2(2) . . ?
O00C Al03 O00H 82.5(2) . . ?
O00E Al03 Al01 39.86(15) . . ?
O00E Al03 O09 168.1(2) . . ?
O00E Al03 O00C 94.7(2) . . ?
O00E Al03 O00H 89.4(2) . . ?
O00H Al03 Al01 80.07(16) . . ?
O00B Al04 Al02 109.27(18) . 3_666 ?
O00B Al04 O00D 98.6(2) . 3_666 ?
O00B Al04 O00L 97.3(2) . . ?
O00B Al04 O00M 91.0(2) . . ?
O00B Al04 O00N 90.8(2) . . ?
O00B Al04 O00O 169.8(2) . 3_666 ?
O00D Al04 Al02 39.61(16) 3_666 3_666 ?
O00D Al04 O00L 77.7(2) 3_666 . ?
O00D Al04 O00M 168.7(3) 3_666 . ?
O00D Al04 O00N 93.6(3) 3_666 . ?
O00D Al04 O00O 89.7(2) 3_666 3_666 ?
O00L Al04 Al02 39.83(15) . 3_666 ?
O00L Al04 O00M 95.3(3) . . ?
O00L Al04 O00N 168.9(3) . . ?
O00L Al04 O00O 90.3(2) . 3_666 ?
O00M Al04 Al02 131.1(2) . 3_666 ?
O00M Al04 O00N 92.2(3) . . ?
O00M Al04 O00O 81.4(2) . 3_666 ?
O00N Al04 Al02 129.9(2) . 3_666 ?
O00N Al04 O00O 82.8(3) . 3_666 ?
O00O Al04 Al02 80.89(17) 3_666 3_666 ?
N017 Cu05 N017 180.0(9) 3_676 . ?
N017 Cu05 Cl02 94.5(6) . 3_676 ?
N017 Cu05 Cl02 85.5(6) 3_676 3_676 ?
N017 Cu05 Cl02 94.5(6) 3_676 . ?
N017 Cu05 Cl02 85.5(6) . . ?
Cl02 Cu05 Cl02 180.0(8) . 3_676 ?
Al03 O07 Al01 100.8(2) . . ?
C01I O07 Al01 129.6(5) . . ?
C01I O07 Al03 128.5(5) . . ?
Al02 O08 H08 115.0 . . ?
Al03 O08 Al02 130.0(3) . . ?
Al03 O08 H08 115.1 . . ?
C00T O09 Al03 131.4(5) . . ?
C00S O00A Al01 131.7(5) . . ?
Al01 O00B Al04 128.9(3) . . ?
Al01 O00B H00B 115.6 . . ?
Al04 O00B H00B 115.6 . . ?
C00R O00C Al03 134.1(5) . . ?
Al02 O00D Al04 100.6(2) . 3_666 ?
C01X O00D Al02 129.3(6) . . ?
C01X O00D Al04 129.2(6) . 3_666 ?
Al03 O00E Al01 100.4(2) . . ?
C01H O00E Al01 131.4(6) . . ?
C01H O00E Al03 128.2(5) . . ?
C00Q O00F Al01 126.0(5) . . ?
C00U O00G Al01 133.8(5) . . ?
C00Q O00H Al03 127.6(5) . . ?
C00Z O00I Al02 126.4(5) . . ?
C00R O00J Al02 132.5(5) . . ?
C00T O00K Al02 133.0(5) . . ?
Al02 O00L Al04 100.3(2) 3_666 . ?
C025 O00L Al02 128.2(10) . 3_666 ?
C025 O00L Al04 129.3(10) . . ?
C0AA O00L Al04 119.9(12) . . ?
C00S O00M Al04 134.1(5) . . ?
C00U O00N Al04 132.5(6) . . ?
C00Z O00O Al04 124.7(5) . 3_666 ?
N01Q Cu00 Cl02 100.0(5) . 4_575 ?
N01Q Cu00 Cl1 101.7(4) . . ?
N01Q Cu00 H1A 90(2) . 2_645 ?
N01Q Cu00 H1B 90(3) . 2_645 ?
Cl02 Cu00 Cl1 92.0(6) 4_575 . ?
Cl02 Cu00 H1A 30(2) 4_575 2_645 ?
Cl02 Cu00 H1B 75(3) 4_575 2_645 ?
Cl1 Cu00 H1A 122(2) . 2_645 ?
Cl1 Cu00 H1B 164(3) . 2_645 ?
H1A Cu00 H1B 46.7 2_645 2_645 ?
O00F C00Q C012 118.0(7) . . ?
O00H C00Q O00F 125.5(7) . . ?
O00H C00Q C012 116.5(7) . . ?
O00C C00R C00X 116.3(7) . . ?
O00J C00R O00C 126.4(7) . . ?
O00J C00R C00X 117.3(7) . . ?
O00A C00S O00M 127.0(7) . . ?
O00A C00S C00V 117.2(6) . . ?
O00M C00S C00V 115.8(6) . . ?
O09 C00T O00K 128.0(7) . . ?
O09 C00T C00Y 115.8(7) . . ?
O00K C00T C00Y 116.1(8) . . ?
O00G C00U C013 116.4(8) . . ?
O00N C00U O00G 126.1(8) . . ?
O00N C00U C013 117.5(8) . . ?
C00W C00V C00S 122.0(7) . . ?
C01K C00V C00S 121.7(8) . . ?
C01K C00V C00W 116.2(8) . . ?
C00V C00W H00W 120.0 . . ?
N011 C00W C00V 120.1(8) . . ?
N011 C00W H00W 120.0 . . ?
C014 C00X C00R 120.0(8) . . ?
C015 C00X C00R 121.4(9) . . ?
C015 C00X C014 118.4(8) . . ?
C01B C00Y C00T 121.3(8) . . ?
C01B C00Y C01P 119.5(9) . . ?
C01P C00Y C00T 119.1(9) . . ?
O00I C00Z O00O 126.7(7) . . ?
O00I C00Z C018 117.2(7) . . ?
O00O C00Z C018 116.1(7) . . ?
C01A N011 C00W 117.0(9) . . ?
C01E C012 C00Q 121.5(8) . . ?
C01E C012 C01R 118.3(9) . . ?
C01R C012 C00Q 120.2(8) . . ?
C01C C013 C00U 119.4(10) . . ?
C01S C013 C00U 122.1(11) . . ?
C01S C013 C01C 118.4(11) . . ?
C00X C014 H014 119.1 . . ?
C016 C014 C00X 121.7(10) . . ?
C016 C014 H014 119.1 . . ?
C00X C015 H015 120.4 . . ?
C00X C015 N019 119.3(11) . . ?
N019 C015 H015 120.4 . . ?
C014 C016 H016 121.2 . . ?
C014 C016 C01J 117.6(11) . . ?
C01J C016 H016 121.2 . . ?
C01E N017 Cu05 123.3(8) . . ?
C01W N017 Cu05 120.9(8) . . ?
C01W N017 C01E 115.3(10) . . ?
C01G C018 C00Z 119.7(8) . . ?
C01O C018 C00Z 121.8(9) . . ?
C01O C018 C01G 118.5(9) . . ?
C01J N019 C015 117.0(11) . . ?
N011 C01A H01A 117.9 . . ?
C01D C01A N011 124.2(9) . . ?
C01D C01A H01A 117.9 . . ?
C00Y C01B H01B 121.2 . . ?
C00Y C01B N01F 117.6(11) . . ?
N01F C01B H01B 121.2 . . ?
C013 C01C H01C 116.6 . . ?
N01L C01C C013 126.8(12) . . ?
N01L C01C H01C 116.6 . . ?
C01A C01D H01D 121.3 . . ?
C01A C01D C01K 117.5(10) . . ?
C01K C01D H01D 121.3 . . ?
C012 C01E N017 125.7(10) . . ?
C012 C01E H01E 117.2 . . ?
N017 C01E H01E 117.2 . . ?
C01U N01F C01B 115.8(12) . . ?
C018 C01G H01G 119.9 . . ?
C018 C01G H01F 122.1 . . ?
C018 C01G C01V 120.2(15) . . ?
C018 C01G C3 115.9(13) . . ?
C01V C01G H01G 119.9 . . ?
C3 C01G H01F 122.1 . . ?
O00E C01H H01H 107.6 . . ?
O00E C01H H01I 107.6 . . ?
O00E C01H C020 118.8(14) . . ?
H01H C01H H01I 107.1 . . ?
C020 C01H H01H 107.6 . . ?
C020 C01H H01I 107.6 . . ?
O07 C01I H01J 109.3 . . ?
O07 C01I H01K 109.3 . . ?
O07 C01I C01M 111.6(10) . . ?
H01J C01I H01K 108.0 . . ?
C01M C01I H01J 109.3 . . ?
C01M C01I H01K 109.3 . . ?
C016 C01J H01L 117.0 . . ?
N019 C01J C016 126.0(10) . . ?
N019 C01J H01L 117.0 . . ?
C00V C01K H01M 117.4 . . ?
C01D C01K C00V 125.1(10) . . ?
C01D C01K H01M 117.4 . . ?
C021 N01L C01C 110.3(14) . . ?
C01I C01M H01N 110.4 . . ?
C01I C01M H01O 110.4 . . ?
C01I C01M C022 106.6(12) . . ?
H01N C01M H01O 108.6 . . ?
C022 C01M H01N 110.4 . . ?
C022 C01M H01O 110.4 . . ?
C01P C01N H01P 121.0 . . ?
C01U C01N H01P 121.0 . . ?
C01U C01N C01P 117.9(13) . . ?
C018 C01O H01Q 117.5 . . ?
N01Q C01O C018 124.9(11) . . ?
N01Q C01O H01Q 117.5 . . ?
C00Y C01P H01R 118.4 . . ?
C01N C01P C00Y 123.3(12) . . ?
C01N C01P H01R 118.4 . . ?
C01O N01Q Cu00 127.6(9) . . ?
C01O N01Q C023 114.7(16) . . ?
C01O N01Q C12 116.1(14) . . ?
C023 N01Q Cu00 114.6(14) . . ?
C12 N01Q Cu00 114.7(12) . . ?
C012 C01R H01S 120.6 . . ?
C01Z C01R C012 118.7(11) . . ?
C01Z C01R H01S 120.6 . . ?
C013 C01S H01T 121.8 . . ?
C013 C01S C01T 116.5(14) . . ?
C01T C01S H01T 121.8 . . ?
C01S C01T H01U 121.5 . . ?
C021 C01T C01S 117.0(15) . . ?
C021 C01T H01U 121.5 . . ?
N01F C01U H01V 117.1 . . ?
C01N C01U N01F 125.7(14) . . ?
C01N C01U H01V 117.1 . . ?
C01G C01V H01W 121.9 . . ?
C01G C01V C023 116(3) . . ?
C023 C01V H01W 121.9 . . ?
N017 C01W H01X 117.7 . . ?
N017 C01W C01Z 124.7(11) . . ?
C01Z C01W H01X 117.7 . . ?
O00D C01X H01Y 108.2 . . ?
O00D C01X H 108.2 . . ?
H01Y C01X H 107.4 . . ?
C027 C01X O00D 116.2(13) . . ?
C027 C01X H01Y 108.2 . . ?
C027 C01X H 108.2 . . ?
C01R C01Z H01Z 121.5 . . ?
C01W C01Z C01R 117.0(12) . . ?
C01W C01Z H01Z 121.5 . . ?
C01H C020 H02A 109.4 . . ?
C01H C020 H02B 109.4 . . ?
C01H C020 C028 111.3(17) . . ?
H02A C020 H02B 108.0 . . ?
C028 C020 H02A 109.4 . . ?
C028 C020 H02B 109.4 . . ?
N01L C021 C01T 130.7(17) . . ?
N01L C021 H021 114.6 . . ?
C01T C021 H021 114.6 . . ?
C01M C022 H02C 109.5 . . ?
C01M C022 H02D 109.5 . . ?
C01M C022 H02E 109.5 . . ?
H02C C022 H02D 109.5 . . ?
H02C C022 H02E 109.5 . . ?
H02D C022 H02E 109.5 . . ?
N01Q C023 H023 121.5 . . ?
C01V C023 N01Q 117(3) . . ?
C01V C023 H023 121.5 . . ?
Cu05 Cl02 Cu00 102.1(7) . 4_576 ?
Cu05 Cl02 H1A 152(4) . 3_676 ?
Cu00 Cl02 H1A 51(4) 4_576 3_676 ?
O00L C025 H02F 109.9 . . ?
O00L C025 H02G 109.9 . . ?
O00L C025 C026 109(2) . . ?
H02F C025 H02G 108.3 . . ?
C026 C025 H02F 109.9 . . ?
C026 C025 H02G 109.9 . . ?
C025 C026 H02H 110.7 . . ?
C025 C026 H02I 110.7 . . ?
H02H C026 H02I 108.8 . . ?
C11 C026 C025 105(3) . . ?
C11 C026 H02H 110.7 . . ?
C11 C026 H02I 110.7 . . ?
C01X C027 H02J 110.4 . . ?
C01X C027 H02K 110.4 . . ?
C01X C027 C029 106.5(16) . . ?
H02J C027 H02K 108.6 . . ?
C029 C027 H02J 110.4 . . ?
C029 C027 H02K 110.4 . . ?
C020 C028 H02L 109.5 . . ?
C020 C028 H02M 109.5 . . ?
C020 C028 H02N 109.5 . . ?
H02L C028 H02M 109.5 . . ?
H02L C028 H02N 109.5 . . ?
H02M C028 H02N 109.5 . . ?
C027 C029 H02O 109.5 . . ?
C027 C029 H02P 109.5 . . ?
C027 C029 H02Q 109.5 . . ?
H02O C029 H02P 109.5 . . ?
H02O C029 H02Q 109.5 . . ?
H02P C029 H02Q 109.5 . . ?
H2A O2 H2A 180.0 . 3_565 ?
H2A O2 H2B 75.5 . 3_565 ?
H2A O2 H2B 104.5 3_565 3_565 ?
H2A O2 H2B 104.5 . . ?
H2B O2 H2A 75.5 . 3_565 ?
H2B O2 H2B 180.0 . 3_565 ?
C01G C3 H3 120.8 . . ?
C12 C3 C01G 118(2) . . ?
C12 C3 H3 120.8 . . ?
N01Q C12 C3 124(2) . . ?
N01Q C12 H12 118.2 . . ?
C3 C12 H12 118.2 . . ?
C026 C11 H11A 109.5 . . ?
C026 C11 H11B 109.5 . . ?
C026 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O00L C0AA H0AA 108.2 . . ?
O00L C0AA H0AB 108.2 . . ?
H0AA C0AA H0AB 107.4 . . ?
C4 C0AA O00L 116(3) . . ?
C4 C0AA H0AA 108.2 . . ?
C4 C0AA H0AB 108.2 . . ?
C0AA C4 H4A 111.9 . . ?
C0AA C4 H4B 111.9 . . ?
C0AA C4 C15 99(3) . . ?
H4A C4 H4B 109.6 . . ?
C15 C4 H4A 111.9 . . ?
C15 C4 H4B 111.9 . . ?
Cu00 O1 Cl02 80(3) 2_655 3_676 ?
Cu00 O1 H1A 80.3 2_655 . ?
Cu00 O1 H1B 44.4 2_655 . ?
Cl02 O1 H1A 30.1 3_676 . ?
Cl02 O1 H1B 119.7 3_676 . ?
H1A O1 H1B 104.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H0AC O0AA H0AD 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 Al03 O07 C01I -168.9(8) . . . . ?
Al01 Al03 O08 Al02 -178.2(3) . . . . ?
Al01 Al03 O00E C01H 179.1(10) . . . . ?
Al01 O07 C01I C01M 98.3(10) . . . . ?
Al01 O00A C00S O00M -1.0(12) . . . . ?
Al01 O00A C00S C00V 178.1(5) . . . . ?
Al01 O00E C01H C020 -92.5(14) . . . . ?
Al01 O00F C00Q O00H 2.3(12) . . . . ?
Al01 O00F C00Q C012 -178.6(6) . . . . ?
Al01 O00G C00U O00N -8.6(12) . . . . ?
Al01 O00G C00U C013 171.2(5) . . . . ?
Al02 Al04 O00B Al01 178.2(3) 3_666 . . . ?
Al02 Al04 O00L C025 -163.9(13) 3_666 . . . ?
Al02 Al04 O00L C0AA 145.3(14) 3_666 . . . ?
Al02 Al04 O00M C00S -130.7(7) 3_666 . . . ?
Al02 O00D C01X C027 96.7(14) . . . . ?
Al02 O00I C00Z O00O 5.3(13) . . . . ?
Al02 O00I C00Z C018 -174.9(6) . . . . ?
Al02 O00J C00R O00C 1.8(12) . . . . ?
Al02 O00J C00R C00X -177.5(5) . . . . ?
Al02 O00K C00T O09 10.2(12) . . . . ?
Al02 O00K C00T C00Y -171.9(6) . . . . ?
Al02 O00L C025 C026 102.7(18) 3_666 . . . ?
Al02 O00L C0AA C4 -137(2) 3_666 . . . ?
Al03 Al01 O07 C01I 168.7(8) . . . . ?
Al03 Al01 O00B Al04 -179.5(3) . . . . ?
Al03 Al01 O00E C01H -179.1(11) . . . . ?
Al03 O07 C01I C01M -95.9(9) . . . . ?
Al03 O09 C00T O00K -1.0(12) . . . . ?
Al03 O09 C00T C00Y -178.8(5) . . . . ?
Al03 O00C C00R O00J 7.4(13) . . . . ?
Al03 O00C C00R C00X -173.3(5) . . . . ?
Al03 O00E C01H C020 88.6(14) . . . . ?
Al03 O00H C00Q O00F -3.2(12) . . . . ?
Al03 O00H C00Q C012 177.8(6) . . . . ?
Al04 Al02 O08 Al03 -177.7(3) 3_666 . . . ?
Al04 Al02 O00D C01X 170.1(10) 3_666 . . . ?
Al04 O00D C01X C027 -96.0(15) 3_666 . . . ?
Al04 O00L C025 C026 -97.6(19) . . . . ?
Al04 O00L C0AA C4 88(3) . . . . ?
Al04 O00M C00S O00A -4.3(13) . . . . ?
Al04 O00M C00S C00V 176.5(6) . . . . ?
Al04 O00N C00U O00G 5.1(12) . . . . ?
Al04 O00N C00U C013 -174.7(5) . . . . ?
Al04 O00O C00Z O00I -7.3(13) 3_666 . . . ?
Al04 O00O C00Z C018 173.0(6) 3_666 . . . ?
Cu05 N017 C01E C012 173.4(11) . . . . ?
Cu05 N017 C01W C01Z -169.2(17) . . . . ?
O07 Al01 O00B Al04 -140.6(3) . . . . ?
O07 Al01 O00E Al03 13.9(2) . . . . ?
O07 Al01 O00E C01H -165.2(10) . . . . ?
O07 Al03 O08 Al02 142.2(4) . . . . ?
O07 Al03 O00E Al01 -14.0(2) . . . . ?
O07 Al03 O00E C01H 165.2(10) . . . . ?
O07 C01I C01M C022 174.6(10) . . . . ?
O08 Al02 O00D Al04 -112.4(2) . . . 3_666 ?
O08 Al02 O00D C01X 57.7(10) . . . . ?
O08 Al03 O07 Al01 110.7(2) . . . . ?
O08 Al03 O07 C01I -58.3(7) . . . . ?
O08 Al03 O00E Al01 -111.3(2) . . . . ?
O08 Al03 O00E C01H 67.8(10) . . . . ?
O09 Al03 O07 Al01 -158.4(2) . . . . ?
O09 Al03 O07 C01I 32.7(7) . . . . ?
O09 Al03 O08 Al02 49.2(4) . . . . ?
O09 Al03 O00E Al01 26.0(13) . . . . ?
O09 Al03 O00E C01H -154.8(13) . . . . ?
O09 C00T C00Y C01B -178.5(9) . . . . ?
O09 C00T C00Y C01P 4.3(13) . . . . ?
O00A Al01 O07 Al03 156.7(2) . . . . ?
O00A Al01 O07 C01I -34.6(7) . . . . ?
O00A Al01 O00B Al04 -46.5(4) . . . . ?
O00A Al01 O00E Al03 -33.9(12) . . . . ?
O00A Al01 O00E C01H 147.0(13) . . . . ?
O00A C00S C00V C00W -0.5(11) . . . . ?
O00A C00S C00V C01K -178.2(10) . . . . ?
O00B Al01 O07 Al03 -111.2(2) . . . . ?
O00B Al01 O07 C01I 57.5(7) . . . . ?
O00B Al01 O00E Al03 110.1(2) . . . . ?
O00B Al01 O00E C01H -68.9(10) . . . . ?
O00B Al04 O00L Al02 111.5(2) . . . 3_666 ?
O00B Al04 O00L C025 -52.4(13) . . . . ?
O00B Al04 O00L C0AA -103.2(14) . . . . ?
O00B Al04 O00M C00S -13.8(8) . . . . ?
O00C Al03 O07 Al01 -35.1(14) . . . . ?
O00C Al03 O07 C01I 156.0(13) . . . . ?
O00C Al03 O08 Al02 -44.0(4) . . . . ?
O00C Al03 O00E Al01 157.6(2) . . . . ?
O00C Al03 O00E C01H -23.3(10) . . . . ?
O00C C00R C00X C014 -11.1(11) . . . . ?
O00C C00R C00X C015 173.1(8) . . . . ?
O00D Al02 O08 Al03 -138.7(4) . . . . ?
O00D Al04 O00B Al01 -142.4(3) 3_666 . . . ?
O00D Al04 O00L Al02 14.3(2) 3_666 . . 3_666 ?
O00D Al04 O00L C025 -149.6(13) 3_666 . . . ?
O00D Al04 O00L C0AA 159.5(14) 3_666 . . . ?
O00D Al04 O00M C00S -162.3(12) 3_666 . . . ?
O00D C01X C027 C029 172.9(13) . . . . ?
O00E Al01 O07 Al03 -14.0(2) . . . . ?
O00E Al01 O07 C01I 154.7(7) . . . . ?
O00E Al01 O00B Al04 140.9(3) . . . . ?
O00E Al03 O07 Al01 14.0(2) . . . . ?
O00E Al03 O07 C01I -154.9(7) . . . . ?
O00E Al03 O08 Al02 -138.8(4) . . . . ?
O00E C01H C020 C028 177.7(13) . . . . ?
O00F Al01 O07 Al03 75.6(2) . . . . ?
O00F Al01 O07 C01I -115.7(7) . . . . ?
O00F Al01 O00B Al04 -2.5(17) . . . . ?
O00F Al01 O00E Al03 -75.9(3) . . . . ?
O00F Al01 O00E C01H 105.0(10) . . . . ?
O00F C00Q C012 C01E 173.2(11) . . . . ?
O00F C00Q C012 C01R -4.4(15) . . . . ?
O00G Al01 O07 Al03 26.8(14) . . . . ?
O00G Al01 O07 C01I -164.5(12) . . . . ?
O00G Al01 O00B Al04 46.7(4) . . . . ?
O00G Al01 O00E Al03 -158.9(2) . . . . ?
O00G Al01 O00E C01H 22.0(10) . . . . ?
O00G C00U C013 C01C 3.8(12) . . . . ?
O00G C00U C013 C01S -176.4(10) . . . . ?
O00H Al03 O07 Al01 -75.6(3) . . . . ?
O00H Al03 O07 C01I 115.5(7) . . . . ?
O00H Al03 O08 Al02 0.8(17) . . . . ?
O00H Al03 O00E Al01 75.2(2) . . . . ?
O00H Al03 O00E C01H -105.7(9) . . . . ?
O00H C00Q C012 C01E -7.7(15) . . . . ?
O00H C00Q C012 C01R 174.7(11) . . . . ?
O00I Al02 O08 Al03 -1.0(17) . . . . ?
O00I Al02 O00D Al04 75.0(2) . . . 3_666 ?
O00I Al02 O00D C01X -114.9(9) . . . . ?
O00I C00Z C018 C01G -11.8(15) . . . . ?
O00I C00Z C018 C01O 167.6(12) . . . . ?
O00J Al02 O08 Al03 48.7(4) . . . . ?
O00J Al02 O00D Al04 23.4(14) . . . 3_666 ?
O00J Al02 O00D C01X -166.6(14) . . . . ?
O00J C00R C00X C014 168.3(8) . . . . ?
O00J C00R C00X C015 -7.5(11) . . . . ?
O00K Al02 O08 Al03 -44.3(4) . . . . ?
O00K Al02 O00D Al04 157.0(2) . . . 3_666 ?
O00K Al02 O00D C01X -32.9(9) . . . . ?
O00K C00T C00Y C01B 3.4(13) . . . . ?
O00K C00T C00Y C01P -173.8(9) . . . . ?
O00L Al02 O08 Al03 142.4(4) 3_666 . . . ?
O00L Al02 O00D Al04 -14.3(2) 3_666 . . 3_666 ?
O00L Al02 O00D C01X 155.7(9) 3_666 . . . ?
O00L Al04 O00B Al01 139.1(3) . . . . ?
O00L Al04 O00M C00S -111.1(8) . . . . ?
O00L C025 C026 C11 167(3) . . . . ?
O00L C0AA C4 C15 57(3) . . . . ?
O00M Al04 O00B Al01 43.6(4) . . . . ?
O00M Al04 O00L Al02 -156.7(2) . . . 3_666 ?
O00M Al04 O00L C025 39.4(13) . . . . ?
O00M Al04 O00L C0AA -11.5(14) . . . . ?
O00M C00S C00V C00W 178.7(7) . . . . ?
O00M C00S C00V C01K 1.0(13) . . . . ?
O00N Al04 O00B Al01 -48.7(4) . . . . ?
O00N Al04 O00L Al02 -24.4(14) . . . 3_666 ?
O00N Al04 O00L C025 171.7(16) . . . . ?
O00N Al04 O00L C0AA 120.9(18) . . . . ?
O00N Al04 O00M C00S 77.1(8) . . . . ?
O00N C00U C013 C01C -176.4(8) . . . . ?
O00N C00U C013 C01S 3.4(13) . . . . ?
O00O Al04 O00B Al01 1.8(18) 3_666 . . . ?
O00O Al04 O00L Al02 -75.4(2) 3_666 . . 3_666 ?
O00O Al04 O00L C025 120.7(13) 3_666 . . . ?
O00O Al04 O00L C0AA 69.9(14) 3_666 . . . ?
O00O Al04 O00M C00S 159.4(8) 3_666 . . . ?
O00O C00Z C018 C01G 168.0(10) . . . . ?
O00O C00Z C018 C01O -12.6(16) . . . . ?
Cu00 N01Q C023 C01V -168.7(18) . . . . ?
Cu00 N01Q C12 C3 -176(2) . . . . ?
C00Q C012 C01E N017 -179.5(14) . . . . ?
C00Q C012 C01R C01Z 175.9(14) . . . . ?
C00R C00X C014 C016 -176.3(9) . . . . ?
C00R C00X C015 N019 176.8(8) . . . . ?
C00S C00V C00W N011 -178.0(7) . . . . ?
C00S C00V C01K C01D 177.4(12) . . . . ?
C00T C00Y C01B N01F -179.5(10) . . . . ?
C00T C00Y C01P C01N -179.4(14) . . . . ?
C00U C013 C01C N01L 175.8(11) . . . . ?
C00U C013 C01S C01T -177.5(11) . . . . ?
C00V C00W N011 C01A 0.2(14) . . . . ?
C00W C00V C01K C01D -0.5(19) . . . . ?
C00W N011 C01A C01D 0.4(19) . . . . ?
C00X C014 C016 C01J -1.1(17) . . . . ?
C00X C015 N019 C01J 0.1(15) . . . . ?
C00Y C01B N01F C01U 2(2) . . . . ?
C00Z C018 C01G C01V -159.2(15) . . . . ?
C00Z C018 C01G C3 166.6(14) . . . . ?
C00Z C018 C01O N01Q 179.4(13) . . . . ?
N011 C01A C01D C01K -1(2) . . . . ?
C012 C01R C01Z C01W 6(3) . . . . ?
C013 C01C N01L C021 5(2) . . . . ?
C013 C01S C01T C021 -3(2) . . . . ?
C014 C00X C015 N019 0.9(13) . . . . ?
C014 C016 C01J N019 2(2) . . . . ?
C015 C00X C014 C016 -0.5(15) . . . . ?
C015 N019 C01J C016 -1.8(19) . . . . ?
N017 C01W C01Z C01R -7(3) . . . . ?
C018 C01G C01V C023 -14(3) . . . . ?
C018 C01G C3 C12 15(3) . . . . ?
C018 C01O N01Q Cu00 177.2(12) . . . . ?
C018 C01O N01Q C023 -24(3) . . . . ?
C018 C01O N01Q C12 13(3) . . . . ?
C01A C01D C01K C00V 1(2) . . . . ?
C01B C00Y C01P C01N 3(2) . . . . ?
C01B N01F C01U C01N -3(3) . . . . ?
C01C C013 C01S C01T 2.3(18) . . . . ?
C01C N01L C021 C01T -6(3) . . . . ?
C01E C012 C01R C01Z -2(2) . . . . ?
C01E N017 C01W C01Z 3(3) . . . . ?
C01G C018 C01O N01Q -1(2) . . . . ?
C01G C01V C023 N01Q -12(3) . . . . ?
C01G C3 C12 N01Q -4(4) . . . . ?
C01K C00V C00W N011 -0.1(13) . . . . ?
C01O C018 C01G C01V 21(2) . . . . ?
C01O C018 C01G C3 -13(2) . . . . ?
C01O N01Q C023 C01V 30(3) . . . . ?
C01O N01Q C12 C3 -10(3) . . . . ?
C01P C00Y C01B N01F -2.3(17) . . . . ?
C01P C01N C01U N01F 4(3) . . . . ?
C01R C012 C01E N017 -2(2) . . . . ?
C01S C013 C01C N01L -4.0(19) . . . . ?
C01S C01T C021 N01L 5(3) . . . . ?
C01U C01N C01P C00Y -4(3) . . . . ?
C01W N017 C01E C012 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_AlOC-197            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.955 Why?
RESPONSE: The high-angle diffraction is very weak, resulting in inaccurate integration during 
the data restoration process and thus being discarded, which leads to insufficient testing angles and completeness.
;
_vrf_PLAT341_AlOC-197            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01662 Ang.
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure
;
_vrf_PLAT601_AlOC-197            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        189 Ang**3
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure, residual densities remain around the guest molecule.
;
_vrf_THETM01_AlOC-197            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5555
RESPONSE: The high-angle diffraction is very weak, resulting in inaccurate integration during 
the data restoration process and thus being discarded, which leads to insufficient testing angles and completeness
;
# end Validation Reply Form
