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

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

data_AlOC-146
_database_code_depnum_ccdc_archive 'CCDC 2289659'
loop_
_audit_author_name
_audit_author_address
'santai Wang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-20 deposited with the CCDC.	2023-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C312 H288 Al16 O72'
_chemical_formula_sum            'C312 H288 Al16 O72'
_chemical_formula_weight         5621.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O N Al '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.3623(8)
_cell_length_b                   34.9963(9)
_cell_length_c                   34.0895(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.857(2)
_cell_angle_gamma                90
_cell_volume                     39797.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24207
_cell_measurement_temperature    299.82(10)
_cell_measurement_theta_max      60.0390
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            81140
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.201
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.82(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  81.00   0.50    5.22    --   76.66-106.00  95.00  144
  2  ω   -138.00 -93.00   0.50    5.22    --  -77.91-106.00  95.00   90
  3  ω   -145.00-120.00   0.50    5.22    --  -77.91-105.00   0.00   50
  4  ω    -70.00  -4.00   0.50    5.22    --  -77.91  28.00  -2.00  132
  5  ω     -4.00  27.00   0.50    1.31    --   -0.62 -99.00 -60.00   62
  6  ω      8.00  38.00   0.50    1.31    --   -0.62 -99.00 -30.00   60
  7  ω     -7.00  31.00   0.50    1.31    --   -0.62 -99.00-150.00   76
  8  ω      6.00  68.00   0.50    5.22    --   76.66 -38.00  60.00  124
  9  ω    -93.00 -68.00   0.50    5.22    --  -77.91  57.00-150.00   50
 10  ω    -29.00  -4.00   0.50    5.22    --  -77.91  57.00-150.00   50
 11  ω    -63.00 -16.00   0.50    5.22    --  -77.91  57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017941000
_diffrn_orient_matrix_UB_12      0.0229068000
_diffrn_orient_matrix_UB_13      0.0315208000
_diffrn_orient_matrix_UB_21      -0.0145374000
_diffrn_orient_matrix_UB_22      0.0289619000
_diffrn_orient_matrix_UB_23      -0.0215546000
_diffrn_orient_matrix_UB_31      -0.0373441000
_diffrn_orient_matrix_UB_32      -0.0101237000
_diffrn_orient_matrix_UB_33      0.0092803000
_diffrn_oxdiff_digest_frames     
;
0116f2bb04958ed05678327b2f7fa08dfc009327967
;
_diffrn_oxdiff_digest_hkl        
;
010a3ec1a660cafd96760796f331fa69fc8151
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19022
_reflns_number_total             40012
_reflns_odcompleteness_completeness 91.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1760
_refine_ls_number_reflns         40012
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C02E, C02F, C02V, C03E, C03L, C03T, C04I, C051, C052
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01E, C023, C02Q, H02Q, C036, H036, C03Q, H03Q, C03S, H03T, H047, C04R, H04Y,
 C04T, H04, C057, H057, H059, C047
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C03O) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C05D) \\sim Ueq, Uanis(C04M)
\\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C05G) \\sim Ueq, Uanis(C05B) \\sim Ueq, Uanis(C05F)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C045) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04Q) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04W) \\sim Ueq,
Uanis(C055) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C03I, H03I, C04M, C02R, H02Z, C01N, H01N, C03H, C038, C05A, H05A, C05D, H05D,
 C7, H7, C03O, H03O, H04G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Riding coordinates:
 C17(H17A,H17B,H17C)
5.b Secondary CH2 refined with riding coordinates:
 C022(H02A,H02B), C029(H02C,H02D), C02H(H02I,H02J), C02T(H02O,H02P), C02W(H02R,
 H02S), C02Z(H02T,H02W), C037(H03A,H03B), C03E(H03E,H03F), C03J(H03H,H03J),
 C03U(H03X,H03Y), C045(H04D,H04E), C04B(H04G,H04H), C04H(H04Q,H04R), C04K(H04U,
 H04V), C1(H1A,H1B), C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 O09(H09), O0H(H0H), O0Q(H0Q), O0U(H0U), C01G(H01G), C01S(H01S), C01U(H01U),
 C01V(H01V), C024(H024), C025(H025), C027(H027), C028(H028), C02A(H02E),
 C02C(H02F), C02D(H02G), C02G(H02H), C02I(H02K), C02J(H02L), C02K(H02M),
 C02L(H02N), C02Q(H02Q), C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y),
 C030(H030), C031(H031), C036(H036), C03B(H03C), C03D(H03D), C03F(H03G),
 C03I(H03I), C02R(H02Z), C01N(H01N), C05A(H05A), C05D(H05D), C7(H7), C03O(H03O),
  C03L(H03L), C03M(H03M), C03N(H03N), C03P(H03P), C03Q(H03Q), C03S(H03T),
 C03V(H03Z), C03W(H03), C03X(H0AA), C03Y(H1AA), C03Z(H2AA), C041(H041),
 C042(H042), C043(H043), C044(H044), C046(H046), C047(H047), C048(H048),
 C04A(H04F), C04E(H04L), C04F(H04M), C04I(H04S), C04J(H04T), C04O(H04W),
 C04Q(H04X), C04R(H04Y), C04T(H04), C04U(H3AA), C04V(H4AA), C04W(H5AA),
 C04Y(H6AA), C051(H051), C052(H052), C054(H054), C055(H055), C056(H056),
 C057(H057), C058(H058), C059(H059), C05B(H05B), C05E(H05E), C053(H053),
 C050(H050), C04P(H7AA), C035(H035), C033(H033), C04L(H8AA), C05F(H05F),
 C05G(H05G), C20(H20)
5.d Naphthalene refined as free rotating group:
 C03I(C04M,C02R,C01N,C03H,C038,C05A,C05D,C7,C03O), C05E(C053,C050,C04P,C04D,
 C04Z,C035,C020,C033,C04L)
5.e Idealised Me refined as rotating group:
 C03R(H03K,H03R,H03S), C03T(H03U,H03V,H03W), C040(H04A,H04B,H04C), C04C(H04I,
 H04J,H04K), C04G(H04N,H04O,H04P), C04S(H04Z,H,HA), C0AA(H0AB,H0AC,H0AD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.65550(3) 0.66466(3) 0.60080(3) 0.0787(3) Uani 1 1 d . . . . .
Al02 Al 0.29839(3) 0.69901(3) 0.83710(3) 0.0774(3) Uani 1 1 d . . . . .
Al03 Al 0.57811(3) 0.69756(3) 0.54815(3) 0.0788(3) Uani 1 1 d . . . . .
Al04 Al 0.29387(3) 0.69990(3) 0.67196(3) 0.0802(3) Uani 1 1 d . . . . .
Al05 Al 0.34625(3) 0.66446(3) 0.59770(3) 0.0799(3) Uani 1 1 d . . . . .
Al06 Al 0.40956(3) 0.69633(3) 0.55201(3) 0.0777(3) Uani 1 1 d . . . . .
Al07 Al 0.28244(3) 0.73388(3) 0.74744(3) 0.0831(3) Uani 1 1 d . . . . .
Al08 Al 0.50073(3) 0.73067(4) 0.53549(3) 0.0850(3) Uani 1 1 d . . . . .
O09 O 0.61809(6) 0.70142(7) 0.58581(6) 0.0780(6) Uani 1 1 d . . . . .
H09 H 0.619767 0.724658 0.598955 0.094 Uiso 1 1 calc R . . . .
O0A O 0.53793(7) 0.72174(7) 0.57605(7) 0.0812(6) Uani 1 1 d . . . . .
O0B O 0.25723(7) 0.69915(8) 0.71312(7) 0.0858(7) Uani 1 1 d . . . . .
O0C O 0.30231(6) 0.69963(7) 0.89222(6) 0.0782(6) Uani 1 1 d . . . . .
O0D O 0.32329(7) 0.72390(7) 0.71182(6) 0.0827(6) Uani 1 1 d . . . . .
O0E O 0.61555(7) 0.62698(7) 0.60279(7) 0.0888(7) Uani 1 1 d . . . . .
O0F O 0.32223(7) 0.74908(7) 0.83528(7) 0.0844(6) Uani 1 1 d . . . . .
O0G O 0.24636(7) 0.72071(8) 0.83698(7) 0.0879(7) Uani 1 1 d . . . . .
O0H O 0.33241(6) 0.70231(7) 0.63338(6) 0.0784(6) Uani 1 1 d . . . . .
H0H H 0.346500 0.725162 0.631665 0.094 Uiso 1 1 calc R . . . .
O0I O 0.40099(6) 0.67462(7) 0.60119(6) 0.0797(6) Uani 1 1 d . . . . .
O0J O 0.53504(7) 0.69564(8) 0.51205(7) 0.0877(7) Uani 1 1 d . . . . .
O0K O 0.30761(7) 0.62350(7) 0.88873(7) 0.0894(7) Uani 1 1 d . . . . .
O0L O 0.35353(6) 0.69810(7) 0.55513(6) 0.0814(6) Uani 1 1 d . . . . .
O0M O 0.27230(7) 0.64952(8) 0.83908(7) 0.0898(7) Uani 1 1 d . . . . .
O0N O 0.66663(7) 0.65473(8) 0.54696(7) 0.0884(7) Uani 1 1 d . . . . .
O0O O 0.40879(7) 0.71533(8) 0.49989(7) 0.0904(7) Uani 1 1 d . . . . .
O0P O 0.34777(6) 0.67531(7) 0.84564(6) 0.0789(6) Uani 1 1 d . . . . .
O0Q O 0.29838(7) 0.69646(7) 0.78291(7) 0.0831(6) Uani 1 1 d . . . . .
H0Q H 0.307447 0.673677 0.772149 0.100 Uiso 1 1 calc R . . . .
O0R O 0.31213(8) 0.77140(8) 0.77473(7) 0.0927(7) Uani 1 1 d . . . . .
O0S O 0.25630(7) 0.67830(9) 0.63630(7) 0.0935(7) Uani 1 1 d . . . . .
O0T O 0.34770(7) 0.62735(7) 0.63780(7) 0.0898(7) Uani 1 1 d . . . . .
O0U O 0.46468(6) 0.69384(7) 0.55273(6) 0.0789(6) Uani 1 1 d . . . . .
H0U H 0.475878 0.671549 0.562917 0.095 Uiso 1 1 calc R . . . .
O0V O 0.46931(9) 0.73868(9) 0.48937(8) 0.1035(8) Uani 1 1 d . . . . .
O0W O 0.35632(7) 0.62217(8) 0.56355(7) 0.0911(7) Uani 1 1 d . . . . .
O0X O 0.59410(8) 0.74664(9) 0.52658(8) 0.0952(7) Uani 1 1 d . . . . .
O0Y O 0.27360(7) 0.74980(8) 0.65543(7) 0.0898(7) Uani 1 1 d . . . . .
O0Z O 0.61383(7) 0.67528(8) 0.51191(7) 0.0915(7) Uani 1 1 d . . . . .
O10 O 0.56298(7) 0.64857(8) 0.56831(8) 0.0863(6) Uani 1 1 d . . . . .
O11 O 0.31221(8) 0.64998(8) 0.68765(7) 0.0884(7) Uani 1 1 d . . . . .
O12 O 0.41194(7) 0.74673(8) 0.57332(7) 0.0874(7) Uani 1 1 d . . . . .
O013 O 0.40758(7) 0.64535(8) 0.52915(7) 0.0872(7) Uani 1 1 d . . . . .
O014 O 0.53288(9) 0.77164(8) 0.51609(8) 0.1024(8) Uani 1 1 d . . . . .
O015 O 0.26361(9) 0.77546(8) 0.71473(7) 0.0995(8) Uani 1 1 d . . . . .
O016 O 0.23602(8) 0.74376(9) 0.77708(8) 0.0999(8) Uani 1 1 d . . . . .
O017 O 0.29155(7) 0.65534(8) 0.58601(7) 0.0956(8) Uani 1 1 d . . . . .
O018 O 0.47361(8) 0.76889(8) 0.56314(8) 0.0947(7) Uani 1 1 d . . . . .
C019 C 0.43453(12) 0.73022(12) 0.47861(10) 0.0867(10) Uani 1 1 d . . . . .
C01A C 0.32563(11) 0.77399(12) 0.80950(11) 0.0832(10) Uani 1 1 d . . . . .
C01B C 0.64903(12) 0.66338(12) 0.51508(11) 0.0853(10) Uani 1 1 d . . . . .
C01C C 0.58044(11) 0.62388(11) 0.58923(11) 0.0818(9) Uani 1 1 d . . . . .
C01D C 0.28042(11) 0.62245(12) 0.86283(12) 0.0874(10) Uani 1 1 d . . . . .
C01E C 0.21887(13) 0.84614(15) 0.60341(14) 0.1078(13) Uani 1 1 d . U . . .
C01F C 0.34722(12) 0.80955(12) 0.81974(11) 0.0895(10) Uani 1 1 d . . . . .
C01G C 0.36103(13) 0.81566(13) 0.85697(12) 0.0996(12) Uani 1 1 d . . . . .
H01G H 0.355997 0.797337 0.876029 0.120 Uiso 1 1 calc R . . . .
C01H C 0.67197(12) 0.65888(13) 0.47865(12) 0.0955(11) Uani 1 1 d . . . . .
C01I C 0.34199(12) 0.58938(12) 0.69419(12) 0.0905(10) Uani 1 1 d . . . . .
C01J C 0.22476(11) 0.73587(12) 0.81121(12) 0.0892(10) Uani 1 1 d . . . . .
C01K C 0.26136(12) 0.77551(12) 0.67801(12) 0.0899(10) Uani 1 1 d . . . . .
C01L C 0.38298(12) 0.61915(12) 0.53807(11) 0.0865(10) Uani 1 1 d . . . . .
C01M C 0.33337(11) 0.62488(12) 0.67187(11) 0.0839(9) Uani 1 1 d . . . . .
C01O C 0.57075(15) 0.77229(13) 0.51438(11) 0.0954(11) Uani 1 1 d . . . . .
C01P C 0.24205(13) 0.81026(14) 0.66024(13) 0.1018(12) Uani 1 1 d . . . . .
C01Q C 0.25904(10) 0.66531(12) 0.60224(11) 0.0842(9) Uani 1 1 d . . . . .
C01R C 0.55816(12) 0.58842(13) 0.59944(12) 0.0938(11) Uani 1 1 d . . . . .
C01S C 0.23766(11) 0.81369(13) 0.62057(12) 0.0951(11) Uani 1 1 d . . . . .
H01S H 0.247164 0.794379 0.604438 0.114 Uiso 1 1 calc R . . . .
C01T C 0.25488(13) 0.58759(14) 0.86130(13) 0.0989(11) Uani 1 1 d . . . . .
C01U C 0.32653(14) 0.58341(14) 0.72987(13) 0.1055(12) Uani 1 1 d . . . . .
H01U H 0.309262 0.601432 0.740409 0.127 Uiso 1 1 calc R . . . .
C01V C 0.70780(14) 0.64088(14) 0.47946(13) 0.1052(13) Uani 1 1 d . . . . .
H01V H 0.717901 0.630739 0.502811 0.126 Uiso 1 1 calc R . . . .
C01W C 0.43902(12) 0.77151(12) 0.57729(11) 0.0852(10) Uani 1 1 d . . . . .
C01X C 0.18371(12) 0.74702(15) 0.82114(13) 0.1063(14) Uani 1 1 d . . . . .
C01Y C 0.22181(12) 0.66154(13) 0.57801(12) 0.0969(11) Uani 1 1 d . . . . .
C01Z C 0.42968(13) 0.80619(12) 0.60112(12) 0.0902(10) Uani 1 1 d . . . . .
C021 C 0.38256(18) 0.84853(17) 0.86766(16) 0.1239(16) Uani 1 1 d . . . . .
C022 C 0.42662(12) 0.67105(17) 0.63339(12) 0.1105(15) Uani 1 1 d . . . . .
H02A H 0.410897 0.671793 0.657084 0.133 Uiso 1 1 calc R . . . .
H02B H 0.444659 0.692786 0.634027 0.133 Uiso 1 1 calc R . . . .
C023 C 0.2045(2) 0.87379(17) 0.62794(17) 0.1388(19) Uani 1 1 d . U . . .
C024 C 0.26259(15) 0.55819(14) 0.88403(15) 0.1095(13) Uani 1 1 d . . . . .
H024 H 0.284201 0.559749 0.901512 0.131 Uiso 1 1 calc R . . . .
C025 C 0.52361(14) 0.57976(15) 0.58216(17) 0.1213(15) Uani 1 1 d . . . . .
H025 H 0.512483 0.596358 0.563689 0.146 Uiso 1 1 calc R . . . .
C026 C 0.58846(15) 0.80639(15) 0.49555(14) 0.1100(14) Uani 1 1 d . . . . .
C027 C 0.39334(13) 0.81191(12) 0.61528(12) 0.0939(11) Uani 1 1 d . . . . .
H027 H 0.373062 0.794593 0.609099 0.113 Uiso 1 1 calc R . . . .
C028 C 0.22168(13) 0.64372(15) 0.54274(13) 0.1057(13) Uani 1 1 d . . . . .
H028 H 0.245603 0.633549 0.533766 0.127 Uiso 1 1 calc R . . . .
C029 C 0.27091(15) 0.70785(16) 0.91790(13) 0.1103(14) Uani 1 1 d . . . . .
H02C H 0.276186 0.694642 0.942456 0.132 Uiso 1 1 calc R . . . .
H02D H 0.246336 0.697380 0.906783 0.132 Uiso 1 1 calc R . . . .
C02A C 0.22176(16) 0.58635(16) 0.83496(16) 0.1302(17) Uani 1 1 d . . . . .
H02E H 0.216169 0.606951 0.818541 0.156 Uiso 1 1 calc R . . . .
C02B C 0.73028(15) 0.63751(16) 0.44374(18) 0.1207(16) Uani 1 1 d . . . . .
C02C C 0.35263(18) 0.83731(16) 0.79212(14) 0.1249(17) Uani 1 1 d . . . . .
H02F H 0.343100 0.833708 0.766617 0.150 Uiso 1 1 calc R . . . .
C02D C 0.62809(15) 0.80840(15) 0.48884(12) 0.1078(13) Uani 1 1 d . . . . .
H02G H 0.644636 0.788284 0.496553 0.129 Uiso 1 1 calc R . . . .
C02E C 0.33623(16) 0.54980(15) 0.75186(15) 0.1191(15) Uani 1 1 d . U . . .
C02F C 0.36150(18) 0.52276(17) 0.73597(18) 0.1337(17) Uani 1 1 d . U . . .
C02G C 0.46101(16) 0.83272(15) 0.60902(17) 0.1209(15) Uani 1 1 d . . . . .
H02H H 0.486428 0.829446 0.598696 0.145 Uiso 1 1 calc R . . . .
C02H C 0.32707(14) 0.70494(17) 0.52292(15) 0.1197(15) Uani 1 1 d . . . . .
H02I H 0.301307 0.693561 0.528680 0.144 Uiso 1 1 calc R . . . .
H02J H 0.337487 0.692047 0.500046 0.144 Uiso 1 1 calc R . . . .
C02I C 0.65748(15) 0.67470(17) 0.44326(13) 0.1211(16) Uani 1 1 d . . . . .
H02K H 0.632910 0.687257 0.443040 0.145 Uiso 1 1 calc R . . . .
C02J C 0.36818(18) 0.56166(15) 0.67784(17) 0.1341(18) Uani 1 1 d . . . . .
H02L H 0.379013 0.565300 0.653141 0.161 Uiso 1 1 calc R . . . .
C02K C 0.18577(13) 0.67801(17) 0.59180(15) 0.1240(16) Uani 1 1 d . . . . .
H02M H 0.185513 0.689942 0.616174 0.149 Uiso 1 1 calc R . . . .
C02L C 0.16670(13) 0.73478(17) 0.85445(17) 0.1231(16) Uani 1 1 d . . . . .
H02N H 0.180587 0.718804 0.871709 0.148 Uiso 1 1 calc R . . . .
C02M C 0.2057(2) 0.5227(2) 0.8575(2) 0.151(2) Uani 1 1 d . . . . .
C02N C 0.2392(2) 0.52353(17) 0.88324(19) 0.1338(17) Uani 1 1 d . . . . .
C02O C 0.18725(17) 0.63992(16) 0.51923(14) 0.1162(15) Uani 1 1 d . . . . .
C02P C 0.15163(19) 0.65668(18) 0.53271(19) 0.1350(19) Uani 1 1 d . . . . .
C02Q C 0.21351(16) 0.84996(17) 0.56283(15) 0.1266(16) Uani 1 1 d . U . . .
H02Q H 0.224141 0.831558 0.546278 0.152 Uiso 1 1 calc R U . . .
C02S C 0.7152(2) 0.65359(19) 0.40959(16) 0.1319(19) Uani 1 1 d . . . . .
C02T C 0.38140(14) 0.67301(17) 0.82229(12) 0.1177(16) Uani 1 1 d . . . . .
H02O H 0.405141 0.671565 0.839003 0.141 Uiso 1 1 calc R . . . .
H02P H 0.383303 0.696095 0.806685 0.141 Uiso 1 1 calc R . . . .
C02U C 0.7370(3) 0.6499(3) 0.3734(2) 0.209(4) Uani 1 1 d . . . . .
H02U H 0.726572 0.660170 0.350221 0.251 Uiso 1 1 calc R . . . .
C02V C 0.3771(2) 0.52939(18) 0.6993(2) 0.160(2) Uani 1 1 d . U . . .
H02V H 0.394349 0.511354 0.688731 0.192 Uiso 1 1 calc R . . . .
C02W C 0.45091(18) 0.6352(2) 0.63345(19) 0.155(2) Uani 1 1 d . . . . .
H02R H 0.469375 0.636134 0.611754 0.186 Uiso 1 1 calc R . . . .
H02S H 0.433134 0.613658 0.629148 0.186 Uiso 1 1 calc R . . . .
C02X C 0.3722(3) 0.8706(2) 0.8021(2) 0.185(3) Uani 1 1 d . . . . .
H02X H 0.374970 0.889515 0.783193 0.222 Uiso 1 1 calc R . . . .
C02Y C 0.3974(2) 0.8558(2) 0.9053(2) 0.169(3) Uani 1 1 d . . . . .
H02Y H 0.394119 0.837570 0.924812 0.203 Uiso 1 1 calc R . . . .
C02Z C 0.53301(16) 0.7265(2) 0.61550(15) 0.134(2) Uani 1 1 d . . . . .
H02T H 0.544616 0.704736 0.629169 0.161 Uiso 1 1 calc R . . . .
H02W H 0.504571 0.726939 0.620996 0.161 Uiso 1 1 calc R . . . .
C030 C 0.7712(3) 0.6323(3) 0.3734(3) 0.190(4) Uani 1 1 d . . . . .
H030 H 0.785204 0.630153 0.350087 0.228 Uiso 1 1 calc R . . . .
C031 C 0.57230(18) 0.56452(16) 0.62874(18) 0.1335(18) Uani 1 1 d . . . . .
H031 H 0.595279 0.571335 0.642856 0.160 Uiso 1 1 calc R . . . .
C032 C 0.38445(16) 0.84370(14) 0.63962(13) 0.1064(13) Uani 1 1 d . . . . .
C034 C 0.4144(2) 0.86976(16) 0.64851(16) 0.1202(15) Uani 1 1 d . . . . .
C036 C 0.2277(2) 0.83940(18) 0.68465(16) 0.157(3) Uani 1 1 d . U . . .
H036 H 0.230839 0.837529 0.711732 0.189 Uiso 1 1 calc R U . . .
C037 C 0.36393(16) 0.7247(2) 0.71862(15) 0.1275(18) Uani 1 1 d . . . . .
H03A H 0.376107 0.702241 0.707067 0.153 Uiso 1 1 calc R . . . .
H03B H 0.369331 0.724093 0.746651 0.153 Uiso 1 1 calc R . . . .
C039 C 0.12605(17) 0.7472(2) 0.86278(19) 0.143(2) Uani 1 1 d . . . . .
C03A C 0.64516(18) 0.84106(18) 0.47000(15) 0.1192(15) Uani 1 1 d . . . . .
C03B C 0.67810(19) 0.67221(19) 0.40962(16) 0.1375(19) Uani 1 1 d . . . . .
H03C H 0.667723 0.682818 0.386608 0.165 Uiso 1 1 calc R . . . .
C03C C 0.3879(2) 0.8769(2) 0.8393(2) 0.164(2) Uani 1 1 d . . . . .
C03D C 0.4522(2) 0.86368(17) 0.6327(2) 0.151(2) Uani 1 1 d . . . . .
H03D H 0.472383 0.881222 0.638377 0.181 Uiso 1 1 calc R . . . .
C03E C 0.38049(18) 0.6399(2) 0.79611(18) 0.155(2) Uani 1 1 d . U . . .
H03E H 0.358607 0.642814 0.777297 0.186 Uiso 1 1 calc R . . . .
H03F H 0.375450 0.617036 0.811372 0.186 Uiso 1 1 calc R . . . .
C03F C 0.15202(15) 0.6764(2) 0.56984(19) 0.148(2) Uani 1 1 d . . . . .
H03G H 0.128801 0.688163 0.578630 0.178 Uiso 1 1 calc R . . . .
C03G C 0.50364(19) 0.5459(2) 0.5914(3) 0.163(3) Uani 1 1 d . . . . .
C03I C 0.44599(9) 0.75999(11) 0.41162(9) 0.1599(19) Uani 1 1 d . U . . .
H03I H 0.470084 0.770264 0.420761 0.192 Uiso 1 1 calc R U . . .
C04M C 0.42273(10) 0.73785(11) 0.43633(7) 0.1183(13) Uani 1 1 d G U . . .
C02R C 0.38672(10) 0.72250(10) 0.42267(9) 0.1458(17) Uani 1 1 d G U . . .
H02Z H 0.371155 0.707684 0.439208 0.175 Uiso 1 1 calc R U . . .
C01N C 0.37398(10) 0.72928(12) 0.38429(10) 0.188(3) Uani 1 1 d G U . . .
H01N H 0.349886 0.719005 0.375152 0.226 Uiso 1 1 calc R U . . .
C03H C 0.39724(11) 0.75142(10) 0.35958(7) 0.192(2) Uani 1 1 d G U . . .
C038 C 0.43325(10) 0.76677(10) 0.37324(8) 0.173(2) Uani 1 1 d G U . . .
C05A C 0.45651(14) 0.78891(14) 0.34853(12) 0.239(3) Uani 1 1 d G U . . .
H05A H 0.480606 0.799184 0.357668 0.287 Uiso 1 1 calc R U . . .
C05D C 0.44377(19) 0.79569(16) 0.31015(12) 0.270(4) Uani 1 1 d G U . . .
H05D H 0.459339 0.810505 0.293611 0.324 Uiso 1 1 calc R U . . .
C7 C 0.4078(2) 0.78034(17) 0.29648(9) 0.273(4) Uani 1 1 d G U . . .
H7 H 0.399240 0.784876 0.270806 0.328 Uiso 1 1 calc R U . . .
C03O C 0.38450(16) 0.75820(16) 0.32120(9) 0.231(3) Uani 1 1 d G U . . .
H03O H 0.360409 0.747926 0.312055 0.277 Uiso 1 1 calc R U . . .
C03J C 0.2642(3) 0.7480(3) 0.9265(2) 0.195(3) Uani 1 1 d . . . . .
H03H H 0.263102 0.761416 0.901628 0.235 Uiso 1 1 calc R . . . .
H03J H 0.237880 0.750064 0.937925 0.235 Uiso 1 1 calc R . . . .
C03K C 0.10609(17) 0.7713(2) 0.8349(2) 0.146(2) Uani 1 1 d . . . . .
C03L C 0.3720(3) 0.4893(2) 0.7582(3) 0.194(3) Uani 1 1 d . U . . .
H03L H 0.388867 0.470766 0.748123 0.233 Uiso 1 1 calc R . . . .
C03M C 0.0654(3) 0.7825(3) 0.8454(3) 0.187(3) Uani 1 1 d . . . . .
H03M H 0.050769 0.799176 0.829510 0.224 Uiso 1 1 calc R . . . .
C03N C 0.16127(17) 0.7703(2) 0.79531(18) 0.161(3) Uani 1 1 d . . . . .
H03N H 0.172288 0.776963 0.771370 0.194 Uiso 1 1 calc R . . . .
C03P C 0.1981(2) 0.5546(2) 0.8339(2) 0.170(3) Uani 1 1 d . . . . .
H03P H 0.176091 0.554073 0.816890 0.204 Uiso 1 1 calc R . . . .
C03Q C 0.2090(3) 0.8705(2) 0.66844(19) 0.194(4) Uani 1 1 d . U . . .
H03Q H 0.199205 0.889652 0.684630 0.233 Uiso 1 1 calc R U . . .
C03R C 0.3003(3) 0.7651(3) 0.5441(3) 0.208(4) Uani 1 1 d . . . . .
H03K H 0.301265 0.792231 0.540290 0.313 Uiso 1 1 calc GR . . . .
H03R H 0.313116 0.758712 0.568681 0.313 Uiso 1 1 calc GR . . . .
H03S H 0.272844 0.756837 0.544467 0.313 Uiso 1 1 calc GR . . . .
C03S C 0.1936(2) 0.8793(2) 0.5474(2) 0.157(2) Uani 1 1 d . U . . .
H03T H 0.188710 0.880364 0.520527 0.188 Uiso 1 1 calc R U . . .
C03T C 0.4212(2) 0.6348(3) 0.7732(2) 0.226(4) Uani 1 1 d . U . . .
H03U H 0.424211 0.655451 0.754942 0.340 Uiso 1 1 calc GR . . . .
H03V H 0.420765 0.610981 0.759282 0.340 Uiso 1 1 calc GR . . . .
H03W H 0.443308 0.634952 0.791590 0.340 Uiso 1 1 calc GR . . . .
C03U C 0.2165(2) 0.6883(3) 0.7136(2) 0.181(3) Uani 1 1 d . . . . .
H03X H 0.205570 0.688064 0.687096 0.217 Uiso 1 1 calc R . . . .
H03Y H 0.201340 0.706626 0.728827 0.217 Uiso 1 1 calc R . . . .
C03V C 0.1161(2) 0.6554(2) 0.5098(3) 0.167(3) Uani 1 1 d . . . . .
H03Z H 0.092524 0.666532 0.518411 0.200 Uiso 1 1 calc R . . . .
C03W C 0.4165(4) 0.8888(4) 0.9141(3) 0.240(5) Uani 1 1 d . . . . .
H03 H 0.427066 0.892711 0.939145 0.288 Uiso 1 1 calc R . . . .
C03X C 0.0515(3) 0.7701(3) 0.8744(3) 0.196(4) Uani 1 1 d . . . . .
H0AA H 0.025115 0.777472 0.878896 0.235 Uiso 1 1 calc R . . . .
C03Y C 0.76636(19) 0.6184(2) 0.4430(2) 0.161(2) Uani 1 1 d . . . . .
H1AA H 0.777100 0.606909 0.465379 0.193 Uiso 1 1 calc R . . . .
C03Z C 0.7866(2) 0.6171(3) 0.4064(4) 0.196(4) Uani 1 1 d . . . . .
H2AA H 0.811479 0.605267 0.405392 0.235 Uiso 1 1 calc R . . . .
C040 C 0.5417(2) 0.7678(3) 0.6758(2) 0.201(4) Uani 1 1 d . . . . .
H04A H 0.532271 0.793368 0.679794 0.302 Uiso 1 1 calc GR . . . .
H04B H 0.565420 0.763528 0.691422 0.302 Uiso 1 1 calc GR . . . .
H04C H 0.521275 0.749969 0.683364 0.302 Uiso 1 1 calc GR . . . .
C041 C 0.3469(2) 0.84943(18) 0.65617(18) 0.142(2) Uani 1 1 d . . . . .
H041 H 0.326160 0.832334 0.650962 0.171 Uiso 1 1 calc R . . . .
C042 C 0.5631(2) 0.83605(19) 0.4836(2) 0.165(3) Uani 1 1 d . . . . .
H042 H 0.535486 0.833580 0.485747 0.198 Uiso 1 1 calc R . . . .
C043 C 0.1811(3) 0.4900(3) 0.8574(3) 0.217(4) Uani 1 1 d . . . . .
H043 H 0.158543 0.489064 0.841016 0.260 Uiso 1 1 calc R . . . .
C044 C 0.1177(3) 0.6371(3) 0.4747(3) 0.179(3) Uani 1 1 d . . . . .
H044 H 0.094444 0.635631 0.459383 0.215 Uiso 1 1 calc R . . . .
C045 C 0.53401(19) 0.6825(2) 0.47298(19) 0.159(2) Uani 1 1 d . U . . .
H04D H 0.560631 0.683896 0.462011 0.190 Uiso 1 1 calc R . . . .
H04E H 0.516265 0.698489 0.457296 0.190 Uiso 1 1 calc R . . . .
C046 C 0.1078(2) 0.7360(3) 0.8948(2) 0.194(3) Uani 1 1 d . . . . .
H046 H 0.121529 0.720653 0.912797 0.232 Uiso 1 1 calc R . . . .
C047 C 0.1837(3) 0.9059(2) 0.6103(2) 0.217(4) Uani 1 1 d . U . . .
H047 H 0.172913 0.924919 0.626014 0.260 Uiso 1 1 calc R U . . .
C048 C 0.1252(2) 0.7829(3) 0.8038(3) 0.192(3) Uani 1 1 d . . . . .
H048 H 0.112964 0.800535 0.787139 0.230 Uiso 1 1 calc R . . . .
C049 C 0.6201(3) 0.8695(2) 0.4602(2) 0.165(3) Uani 1 1 d . . . . .
C04A C 0.5536(3) 0.5316(2) 0.6373(2) 0.175(3) Uani 1 1 d . . . . .
H04F H 0.564284 0.515625 0.656577 0.210 Uiso 1 1 calc R . . . .
C04B C 0.3206(2) 0.7464(3) 0.5129(2) 0.177(3) Uani 1 1 d . . . . .
H04G H 0.346222 0.758657 0.508608 0.213 Uiso 1 1 calc R U . . .
H04H H 0.304741 0.748396 0.488866 0.213 Uiso 1 1 calc R . . . .
C04C C 0.2899(4) 0.7670(4) 0.9500(4) 0.281(7) Uani 1 1 d . . . . .
H04I H 0.309564 0.779731 0.934368 0.422 Uiso 1 1 calc GR . . . .
H04J H 0.303053 0.749426 0.967534 0.422 Uiso 1 1 calc GR . . . .
H04K H 0.275482 0.785639 0.964945 0.422 Uiso 1 1 calc GR . . . .
C04E C 0.6762(3) 0.9022(3) 0.4341(3) 0.207(3) Uani 1 1 d . U . . .
H04L H 0.687648 0.923404 0.422122 0.248 Uiso 1 1 calc R . . . .
C04F C 0.2471(3) 0.4918(2) 0.9066(2) 0.180(3) Uani 1 1 d . . . . .
H04M H 0.268723 0.492925 0.924163 0.216 Uiso 1 1 calc R . . . .
C04G C 0.4275(2) 0.7643(3) 0.7129(2) 0.210(4) Uani 1 1 d . . . . .
H04N H 0.441943 0.768992 0.689248 0.315 Uiso 1 1 calc GR . . . .
H04O H 0.437934 0.741789 0.725515 0.315 Uiso 1 1 calc GR . . . .
H04P H 0.430333 0.785749 0.730185 0.315 Uiso 1 1 calc GR . . . .
C04H C 0.55157(19) 0.7618(2) 0.6309(2) 0.164(3) Uani 1 1 d . . . . .
H04Q H 0.541745 0.783508 0.615902 0.196 Uiso 1 1 calc R . . . .
H04R H 0.580392 0.760440 0.627825 0.196 Uiso 1 1 calc R . . . .
C04I C 0.3216(2) 0.5441(2) 0.7899(2) 0.168(3) Uani 1 1 d . U . . .
H04S H 0.304735 0.562106 0.801036 0.202 Uiso 1 1 calc R . . . .
C04J C 0.6836(2) 0.8442(2) 0.4620(2) 0.164(2) Uani 1 1 d . . . . .
H04T H 0.700598 0.824242 0.469285 0.197 Uiso 1 1 calc R . . . .
C04K C 0.3810(3) 0.7580(2) 0.7023(2) 0.181(3) Uani 1 1 d . . . . .
H04U H 0.366083 0.779992 0.711385 0.217 Uiso 1 1 calc R . . . .
H04V H 0.377856 0.756824 0.674017 0.217 Uiso 1 1 calc R . . . .
C04N C 0.5193(3) 0.5216(2) 0.6182(3) 0.183(3) Uani 1 1 d . . . . .
C04O C 0.1862(2) 0.62307(18) 0.48330(18) 0.148(2) Uani 1 1 d . . . . .
H04W H 0.209806 0.612663 0.473731 0.178 Uiso 1 1 calc R . . . .
C04Q C 0.6372(4) 0.9033(4) 0.4396(4) 0.242(4) Uani 1 1 d . U . . .
H04X H 0.621423 0.923761 0.431197 0.291 Uiso 1 1 calc R . . . .
C04R C 0.1802(3) 0.9079(2) 0.5709(2) 0.189(3) Uani 1 1 d . U . . .
H04Y H 0.168338 0.929313 0.559551 0.227 Uiso 1 1 calc R U . . .
C04S C 0.4742(2) 0.6289(3) 0.6706(3) 0.234(5) Uani 1 1 d . . . . .
H04Z H 0.493852 0.609306 0.666599 0.352 Uiso 1 1 calc GR . . . .
H H 0.456362 0.621213 0.690940 0.352 Uiso 1 1 calc GR . . . .
HA H 0.487458 0.652215 0.678132 0.352 Uiso 1 1 calc GR . . . .
C04T C 0.3407(3) 0.8799(2) 0.6798(2) 0.166(3) Uani 1 1 d . U . . .
H04 H 0.315175 0.883998 0.689573 0.200 Uiso 1 1 calc R U . . .
C04U C 0.0678(2) 0.7468(3) 0.9024(3) 0.214(4) Uani 1 1 d . . . . .
H3AA H 0.053998 0.738815 0.924375 0.257 Uiso 1 1 calc R . . . .
C04V C 0.1899(4) 0.4607(3) 0.8803(4) 0.230(5) Uani 1 1 d . . . . .
H4AA H 0.172518 0.439932 0.880396 0.277 Uiso 1 1 calc R . . . .
C04W C 0.6998(3) 0.8750(3) 0.4435(2) 0.178(3) Uani 1 1 d . U . . .
H5AA H 0.727051 0.876100 0.438047 0.213 Uiso 1 1 calc R . . . .
C04Y C 0.1525(3) 0.6207(3) 0.4607(2) 0.188(3) Uani 1 1 d . . . . .
H6AA H 0.152650 0.608395 0.436520 0.226 Uiso 1 1 calc R . . . .
C051 C 0.3556(3) 0.4858(2) 0.7959(3) 0.205(4) Uani 1 1 d . U . . .
H051 H 0.361634 0.464201 0.810826 0.246 Uiso 1 1 calc R . . . .
C052 C 0.3320(3) 0.5123(3) 0.8105(2) 0.198(3) Uani 1 1 d . U . . .
H052 H 0.322163 0.509106 0.835694 0.238 Uiso 1 1 calc R . . . .
C054 C 0.4090(4) 0.9112(3) 0.8497(3) 0.249(6) Uani 1 1 d . . . . .
H054 H 0.414322 0.929124 0.830297 0.299 Uiso 1 1 calc R . . . .
C055 C 0.5794(3) 0.8688(3) 0.4688(3) 0.192(3) Uani 1 1 d . U . . .
H055 H 0.563500 0.890314 0.464446 0.231 Uiso 1 1 calc R . . . .
C056 C 0.2252(4) 0.4596(3) 0.9051(3) 0.231(5) Uani 1 1 d . . . . .
H056 H 0.232395 0.437880 0.919319 0.277 Uiso 1 1 calc R . . . .
C057 C 0.3701(4) 0.9042(2) 0.6895(2) 0.175(3) Uani 1 1 d . U . . .
H057 H 0.365395 0.923589 0.707492 0.211 Uiso 1 1 calc R U . . .
C058 C 0.4205(4) 0.9177(4) 0.8846(5) 0.270(6) Uani 1 1 d . . . . .
H058 H 0.431552 0.941252 0.891160 0.324 Uiso 1 1 calc R . . . .
C059 C 0.4061(3) 0.9007(2) 0.6734(2) 0.165(3) Uani 1 1 d . . . . .
H059 H 0.425782 0.918871 0.678685 0.198 Uiso 1 1 calc R U . . .
C05B C 0.4981(4) 0.4832(3) 0.6292(4) 0.246(5) Uani 1 1 d . U . . .
H05B H 0.508316 0.466170 0.647672 0.295 Uiso 1 1 calc R . . . .
C05E C 0.33022(14) 0.49116(10) 0.51146(15) 0.239(5) Uani 1 1 d . . . . .
H05E H 0.311351 0.494833 0.530905 0.287 Uiso 1 1 calc R . . . .
C053 C 0.33056(17) 0.45726(10) 0.49022(19) 0.247(5) Uani 1 1 d G . . . .
H053 H 0.311919 0.438249 0.495460 0.297 Uiso 1 1 calc R . . . .
C050 C 0.35877(18) 0.45178(10) 0.46116(18) 0.232(5) Uani 1 1 d G . . . .
H050 H 0.358999 0.429096 0.446947 0.278 Uiso 1 1 calc R . . . .
C04P C 0.38664(15) 0.48020(11) 0.45333(15) 0.251(6) Uani 1 1 d G . . . .
H7AA H 0.405511 0.476527 0.433879 0.301 Uiso 1 1 calc R . . . .
C04D C 0.38630(10) 0.51410(9) 0.47456(10) 0.166(3) Uani 1 1 d G . . . .
C04Z C 0.35809(9) 0.51958(7) 0.50363(9) 0.1390(19) Uani 1 1 d G . . . .
C035 C 0.35775(9) 0.55348(8) 0.52487(9) 0.1266(16) Uani 1 1 d G . . . .
H035 H 0.338877 0.557152 0.544312 0.152 Uiso 1 1 calc R . . . .
C020 C 0.38562(9) 0.58190(8) 0.51704(9) 0.1037(12) Uani 1 1 d G . . . .
C033 C 0.41382(10) 0.57642(10) 0.48797(11) 0.1374(19) Uani 1 1 d G . . . .
H033 H 0.432469 0.595432 0.482733 0.165 Uiso 1 1 calc R . . . .
C04L C 0.41417(11) 0.54252(11) 0.46673(12) 0.190(3) Uani 1 1 d G . . . .
H8AA H 0.433038 0.538849 0.447287 0.228 Uiso 1 1 calc R . . . .
C05F C 0.4676(4) 0.5372(4) 0.5783(4) 0.259(5) Uani 1 1 d . U . . .
H05F H 0.452773 0.555505 0.564652 0.311 Uiso 1 1 calc R . . . .
C05G C 0.4672(5) 0.4780(4) 0.6114(5) 0.272(6) Uani 1 1 d . U . . .
H05G H 0.453921 0.455627 0.618075 0.327 Uiso 1 1 calc R . . . .
C1 C 0.2128(4) 0.6466(6) 0.7328(5) 0.360(11) Uani 1 1 d . . . . .
H1A H 0.230629 0.629494 0.718996 0.432 Uiso 1 1 calc R . . . .
H1B H 0.222233 0.648005 0.759774 0.432 Uiso 1 1 calc R . . . .
C3 C 0.5179(4) 0.6378(4) 0.4719(4) 0.272(5) Uani 1 1 d . U . . .
H3A H 0.537417 0.620501 0.483554 0.327 Uiso 1 1 calc R . . . .
H3B H 0.492596 0.635124 0.485190 0.327 Uiso 1 1 calc R . . . .
C20 C 0.4495(4) 0.4977(4) 0.5852(5) 0.283(6) Uani 1 1 d . U . . .
H20 H 0.427269 0.488778 0.571165 0.339 Uiso 1 1 calc R . . . .
C17 C 0.1749(9) 0.6303(9) 0.7325(10) 0.537(18) Uani 1 1 d . U . . .
H17A H 0.158095 0.633507 0.709637 0.806 Uiso 1 1 d R . . . .
H17B H 0.164785 0.645707 0.753497 0.806 Uiso 1 1 d R . . . .
H17C H 0.174825 0.603917 0.740287 0.806 Uiso 1 1 d R . . . .
C0AA C 0.5130(6) 0.6308(6) 0.4272(6) 0.391(10) Uani 1 1 d . U . . .
H0AB H 0.533795 0.644137 0.413601 0.586 Uiso 1 1 calc GR . . . .
H0AC H 0.487338 0.640078 0.418466 0.586 Uiso 1 1 calc GR . . . .
H0AD H 0.514961 0.603961 0.421929 0.586 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 Al02 2.8627(14) 2_656 ?
Al01 O09 1.858(3) . ?
Al01 O0C 1.878(2) 2_656 ?
Al01 O0E 1.877(3) . ?
Al01 O0K 1.924(3) 2_656 ?
Al01 O0N 1.910(3) . ?
Al01 O0P 1.868(2) 2_656 ?
Al02 O0C 1.882(2) . ?
Al02 O0F 1.926(3) . ?
Al02 O0G 1.895(2) . ?
Al02 O0M 1.940(3) . ?
Al02 O0P 1.863(2) . ?
Al02 O0Q 1.850(2) . ?
Al03 Al08 2.8567(15) . ?
Al03 O09 1.842(2) . ?
Al03 O0A 1.859(2) . ?
Al03 O0J 1.879(3) . ?
Al03 O0X 1.946(3) . ?
Al03 O0Z 1.897(3) . ?
Al03 O10 1.917(3) . ?
Al04 Al07 2.8654(14) . ?
Al04 O0B 1.875(3) . ?
Al04 O0D 1.864(2) . ?
Al04 O0H 1.855(2) . ?
Al04 O0S 1.891(3) . ?
Al04 O0Y 1.953(3) . ?
Al04 O11 1.924(3) . ?
Al05 Al06 2.8689(15) . ?
Al05 O0H 1.861(2) . ?
Al05 O0I 1.863(2) . ?
Al05 O0L 1.887(3) . ?
Al05 O0T 1.886(3) . ?
Al05 O0W 1.916(3) . ?
Al05 O017 1.889(3) . ?
Al06 O0I 1.867(2) . ?
Al06 O0L 1.875(2) . ?
Al06 O0O 1.897(3) . ?
Al06 O0U 1.841(2) . ?
Al06 O12 1.909(3) . ?
Al06 O013 1.948(3) . ?
Al07 O0B 1.877(3) . ?
Al07 O0D 1.872(3) . ?
Al07 O0Q 1.855(3) . ?
Al07 O0R 1.882(3) . ?
Al07 O015 1.932(3) . ?
Al07 O016 1.894(3) . ?
Al08 O0A 1.870(3) . ?
Al08 O0J 1.865(3) . ?
Al08 O0U 1.864(3) . ?
Al08 O0V 1.897(3) . ?
Al08 O014 1.914(3) . ?
Al08 O018 1.876(3) . ?
O0A C02Z 1.367(5) . ?
O0B C03U 1.411(8) . ?
O0C C029 1.405(5) . ?
O0D C037 1.372(6) . ?
O0E C01C 1.258(4) . ?
O0F C01A 1.244(4) . ?
O0G C01J 1.247(4) . ?
O0I C022 1.387(4) . ?
O0J C045 1.409(6) . ?
O0K C01D 1.257(5) . ?
O0L C02H 1.419(5) . ?
O0M C01D 1.273(5) . ?
O0N C01B 1.264(4) . ?
O0O C019 1.247(4) . ?
O0P C02T 1.387(5) . ?
O0R C01A 1.265(4) . ?
O0S C01Q 1.252(4) . ?
O0T C01M 1.265(4) . ?
O0V C019 1.247(5) . ?
O0W C01L 1.257(4) . ?
O0X C01O 1.255(5) . ?
O0Y C01K 1.256(5) . ?
O0Z C01B 1.249(4) . ?
O10 C01C 1.258(4) . ?
O11 C01M 1.253(4) . ?
O12 C01W 1.258(5) . ?
O013 C01L 1.270(5) . ?
O014 C01O 1.266(5) . ?
O015 C01K 1.253(4) . ?
O016 C01J 1.258(4) . ?
O017 C01Q 1.274(4) . ?
O018 C01W 1.261(5) . ?
C019 C04M 1.512(4) . ?
C01A C01F 1.477(6) . ?
C01B C01H 1.477(5) . ?
C01C C01R 1.490(5) . ?
C01D C01T 1.489(6) . ?
C01E C01S 1.419(6) . ?
C01E C023 1.370(7) . ?
C01E C02Q 1.399(6) . ?
C01F C01G 1.360(6) . ?
C01F C02C 1.367(6) . ?
C01G C021 1.401(7) . ?
C01H C01V 1.351(6) . ?
C01H C02I 1.407(6) . ?
C01I C01M 1.483(6) . ?
C01I C01U 1.345(6) . ?
C01I C02J 1.425(6) . ?
C01J C01X 1.468(5) . ?
C01K C01P 1.500(6) . ?
C01L C020 1.491(4) . ?
C01O C026 1.482(6) . ?
C01P C01S 1.363(6) . ?
C01P C036 1.405(7) . ?
C01Q C01Y 1.487(5) . ?
C01R C025 1.322(6) . ?
C01R C031 1.381(7) . ?
C01T C024 1.311(6) . ?
C01T C02A 1.414(6) . ?
C01U C02E 1.429(6) . ?
C01V C02B 1.445(6) . ?
C01W C01Z 1.496(6) . ?
C01X C02L 1.347(7) . ?
C01X C03N 1.406(7) . ?
C01Y C028 1.354(6) . ?
C01Y C02K 1.420(6) . ?
C01Z C027 1.327(6) . ?
C01Z C02G 1.421(6) . ?
C021 C02Y 1.392(8) . ?
C021 C03C 1.400(8) . ?
C022 C02W 1.492(8) . ?
C023 C03Q 1.391(8) . ?
C023 C047 1.445(8) . ?
C024 C02N 1.443(7) . ?
C025 C03G 1.396(8) . ?
C026 C02D 1.347(6) . ?
C026 C042 1.395(8) . ?
C027 C032 1.422(6) . ?
C028 C02O 1.397(6) . ?
C029 C03J 1.452(9) . ?
C02A C03P 1.364(7) . ?
C02B C02S 1.381(8) . ?
C02B C03Y 1.377(8) . ?
C02C C02X 1.376(8) . ?
C02D C03A 1.433(7) . ?
C02E C02F 1.383(7) . ?
C02E C04I 1.408(7) . ?
C02F C02V 1.381(8) . ?
C02F C03L 1.434(8) . ?
C02G C03D 1.386(8) . ?
C02H C04B 1.505(9) . ?
C02I C03B 1.349(7) . ?
C02J C02V 1.376(7) . ?
C02K C03F 1.344(7) . ?
C02L C039 1.456(7) . ?
C02M C02N 1.408(9) . ?
C02M C03P 1.395(9) . ?
C02M C043 1.410(9) . ?
C02N C04F 1.390(9) . ?
C02O C02P 1.409(8) . ?
C02O C04O 1.360(7) . ?
C02P C03F 1.442(9) . ?
C02P C03V 1.410(8) . ?
C02Q C03S 1.328(7) . ?
C02S C02U 1.449(8) . ?
C02S C03B 1.398(8) . ?
C02T C03E 1.463(8) . ?
C02U C030 1.295(13) . ?
C02W C04S 1.493(10) . ?
C02X C03C 1.381(9) . ?
C02Y C03W 1.349(11) . ?
C02Z C04H 1.475(8) . ?
C030 C03Z 1.339(13) . ?
C031 C04A 1.344(8) . ?
C032 C034 1.383(7) . ?
C032 C041 1.396(8) . ?
C034 C03D 1.394(9) . ?
C034 C059 1.406(8) . ?
C036 C03Q 1.367(7) . ?
C037 C04K 1.414(9) . ?
C039 C03K 1.428(9) . ?
C039 C046 1.317(9) . ?
C03A C049 1.340(9) . ?
C03A C04J 1.321(8) . ?
C03C C054 1.432(10) . ?
C03E C03T 1.587(9) . ?
C03G C04N 1.350(10) . ?
C03G C05F 1.311(12) . ?
C03I C04M 1.3900 . ?
C03I C038 1.3900 . ?
C04M C02R 1.3900 . ?
C02R C01N 1.3900 . ?
C01N C03H 1.3900 . ?
C03H C038 1.3900 . ?
C03H C03O 1.3900 . ?
C038 C05A 1.3900 . ?
C05A C05D 1.3900 . ?
C05D C7 1.3900 . ?
C7 C03O 1.3900 . ?
C03J C04C 1.342(13) . ?
C03K C03M 1.462(10) . ?
C03K C048 1.311(10) . ?
C03L C051 1.409(10) . ?
C03M C03X 1.182(10) . ?
C03N C048 1.317(8) . ?
C03R C04B 1.430(10) . ?
C03S C04R 1.360(9) . ?
C03U C1 1.607(18) . ?
C03V C044 1.358(12) . ?
C03W C058 1.433(15) . ?
C03X C04U 1.362(12) . ?
C03Y C03Z 1.429(11) . ?
C040 C04H 1.585(10) . ?
C041 C04T 1.353(9) . ?
C042 C055 1.370(10) . ?
C043 C04V 1.318(13) . ?
C044 C04Y 1.386(12) . ?
C045 C3 1.653(14) . ?
C046 C04U 1.415(10) . ?
C047 C04R 1.349(10) . ?
C049 C04Q 1.494(12) . ?
C049 C055 1.394(10) . ?
C04A C04N 1.354(11) . ?
C04E C04Q 1.319(12) . ?
C04E C04W 1.275(11) . ?
C04F C056 1.344(10) . ?
C04G C04K 1.601(11) . ?
C04I C052 1.357(9) . ?
C04J C04W 1.365(9) . ?
C04N C05B 1.566(12) . ?
C04O C04Y 1.358(9) . ?
C04T C057 1.336(11) . ?
C04V C056 1.443(14) . ?
C051 C052 1.321(10) . ?
C054 C058 1.266(14) . ?
C057 C059 1.333(11) . ?
C05B C05G 1.201(14) . ?
C05E C053 1.3900 . ?
C05E C04Z 1.3900 . ?
C053 C050 1.3900 . ?
C050 C04P 1.3900 . ?
C04P C04D 1.3900 . ?
C04D C04Z 1.3900 . ?
C04D C04L 1.3900 . ?
C04Z C035 1.3900 . ?
C035 C020 1.3900 . ?
C020 C033 1.3900 . ?
C033 C04L 1.3900 . ?
C05F C20 1.530(15) . ?
C05G C20 1.267(16) . ?
C1 C17 1.39(3) . ?
C3 C0AA 1.55(2) . ?

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
O09 Al01 Al02 105.30(8) . 2_656 ?
O09 Al01 O0C 94.75(11) . 2_656 ?
O09 Al01 O0E 91.26(11) . . ?
O09 Al01 O0K 173.67(12) . 2_656 ?
O09 Al01 O0N 90.06(11) . . ?
O09 Al01 O0P 94.70(11) . 2_656 ?
O0C Al01 Al02 40.46(7) 2_656 2_656 ?
O0C Al01 O0K 89.33(11) 2_656 2_656 ?
O0C Al01 O0N 94.83(11) 2_656 . ?
O0E Al01 Al02 129.96(9) . 2_656 ?
O0E Al01 O0C 169.98(12) . 2_656 ?
O0E Al01 O0K 85.40(12) . 2_656 ?
O0E Al01 O0N 93.17(12) . . ?
O0K Al01 Al02 80.93(8) 2_656 2_656 ?
O0N Al01 Al02 132.61(9) . 2_656 ?
O0N Al01 O0K 84.78(12) . 2_656 ?
O0P Al01 Al02 39.84(7) 2_656 2_656 ?
O0P Al01 O0C 78.51(10) 2_656 2_656 ?
O0P Al01 O0E 93.03(11) 2_656 . ?
O0P Al01 O0K 90.84(11) 2_656 2_656 ?
O0P Al01 O0N 172.10(11) 2_656 . ?
O0C Al02 Al01 40.35(7) . 2_656 ?
O0C Al02 O0F 89.95(11) . . ?
O0C Al02 O0G 92.72(10) . . ?
O0C Al02 O0M 90.00(11) . . ?
O0F Al02 Al01 100.85(8) . 2_656 ?
O0F Al02 O0M 177.73(12) . . ?
O0G Al02 Al01 130.69(9) . 2_656 ?
O0G Al02 O0F 90.81(12) . . ?
O0G Al02 O0M 86.92(12) . . ?
O0M Al02 Al01 80.55(8) . 2_656 ?
O0P Al02 Al01 39.97(7) . 2_656 ?
O0P Al02 O0C 78.53(10) . . ?
O0P Al02 O0F 92.60(11) . . ?
O0P Al02 O0G 170.59(12) . . ?
O0P Al02 O0M 89.61(12) . . ?
O0Q Al02 Al01 135.27(9) . 2_656 ?
O0Q Al02 O0C 175.51(11) . . ?
O0Q Al02 O0F 90.33(12) . . ?
O0Q Al02 O0G 91.76(11) . . ?
O0Q Al02 O0M 89.89(12) . . ?
O0Q Al02 O0P 96.98(11) . . ?
O09 Al03 Al08 135.95(9) . . ?
O09 Al03 O0A 97.49(11) . . ?
O09 Al03 O0J 176.00(12) . . ?
O09 Al03 O0X 89.94(12) . . ?
O09 Al03 O0Z 91.64(11) . . ?
O09 Al03 O10 90.43(12) . . ?
O0A Al03 Al08 40.15(8) . . ?
O0A Al03 O0J 78.52(11) . . ?
O0A Al03 O0X 89.74(12) . . ?
O0A Al03 O0Z 170.11(12) . . ?
O0A Al03 O10 91.60(11) . . ?
O0J Al03 Al08 40.10(8) . . ?
O0J Al03 O0X 89.73(12) . . ?
O0J Al03 O0Z 92.32(11) . . ?
O0J Al03 O10 90.00(12) . . ?
O0X Al03 Al08 80.62(9) . . ?
O0Z Al03 Al08 130.05(9) . . ?
O0Z Al03 O0X 86.46(13) . . ?
O0Z Al03 O10 92.14(12) . . ?
O10 Al03 Al08 100.06(9) . . ?
O10 Al03 O0X 178.56(13) . . ?
O0B Al04 Al07 40.24(8) . . ?
O0B Al04 O0S 92.41(11) . . ?
O0B Al04 O0Y 90.09(12) . . ?
O0B Al04 O11 89.28(12) . . ?
O0D Al04 Al07 40.02(8) . . ?
O0D Al04 O0B 78.63(11) . . ?
O0D Al04 O0S 170.24(12) . . ?
O0D Al04 O0Y 89.06(11) . . ?
O0D Al04 O11 92.56(11) . . ?
O0H Al04 Al07 136.12(9) . . ?
O0H Al04 O0B 176.29(12) . . ?
O0H Al04 O0D 97.66(11) . . ?
O0H Al04 O0S 91.28(11) . . ?
O0H Al04 O0Y 89.74(12) . . ?
O0H Al04 O11 91.00(11) . . ?
O0S Al04 Al07 130.34(9) . . ?
O0S Al04 O0Y 87.05(12) . . ?
O0S Al04 O11 91.20(13) . . ?
O0Y Al04 Al07 80.66(8) . . ?
O11 Al04 Al07 99.98(8) . . ?
O11 Al04 O0Y 178.11(12) . . ?
O0H Al05 Al06 105.66(9) . . ?
O0H Al05 O0I 94.30(11) . . ?
O0H Al05 O0L 95.43(12) . . ?
O0H Al05 O0T 91.16(11) . . ?
O0H Al05 O0W 173.93(12) . . ?
O0H Al05 O017 90.55(11) . . ?
O0I Al05 Al06 39.76(7) . . ?
O0I Al05 O0L 78.03(10) . . ?
O0I Al05 O0T 94.05(11) . . ?
O0I Al05 O0W 90.33(11) . . ?
O0I Al05 O017 171.42(12) . . ?
O0L Al05 Al06 40.15(7) . . ?
O0L Al05 O0W 89.36(12) . . ?
O0L Al05 O017 94.48(12) . . ?
O0T Al05 Al06 130.56(9) . . ?
O0T Al05 O0L 170.03(12) . . ?
O0T Al05 O0W 84.59(12) . . ?
O0T Al05 O017 92.92(13) . . ?
O0W Al05 Al06 80.40(9) . . ?
O017 Al05 Al06 131.90(10) . . ?
O017 Al05 O0W 85.35(12) . . ?
O0I Al06 Al05 39.66(7) . . ?
O0I Al06 O0L 78.24(10) . . ?
O0I Al06 O0O 169.69(11) . . ?
O0I Al06 O12 92.31(12) . . ?
O0I Al06 O013 88.95(12) . . ?
O0L Al06 Al05 40.47(8) . . ?
O0L Al06 O0O 92.41(11) . . ?
O0L Al06 O12 89.07(11) . . ?
O0L Al06 O013 91.43(11) . . ?
O0O Al06 Al05 130.17(9) . . ?
O0O Al06 O12 91.86(13) . . ?
O0O Al06 O013 86.93(12) . . ?
O0U Al06 Al05 135.87(9) . . ?
O0U Al06 O0I 97.76(10) . . ?
O0U Al06 O0L 175.89(11) . . ?
O0U Al06 O0O 91.65(11) . . ?
O0U Al06 O12 90.16(11) . . ?
O0U Al06 O013 89.43(11) . . ?
O12 Al06 Al05 100.34(9) . . ?
O12 Al06 O013 178.71(13) . . ?
O013 Al06 Al05 80.80(8) . . ?
O0B Al07 Al04 40.18(8) . . ?
O0B Al07 O0R 170.82(13) . . ?
O0B Al07 O015 89.38(12) . . ?
O0B Al07 O016 95.08(12) . . ?
O0D Al07 Al04 39.83(7) . . ?
O0D Al07 O0B 78.38(11) . . ?
O0D Al07 O0R 93.88(12) . . ?
O0D Al07 O015 89.99(12) . . ?
O0D Al07 O016 171.70(11) . . ?
O0Q Al07 Al04 104.57(9) . . ?
O0Q Al07 O0B 94.04(12) . . ?
O0Q Al07 O0D 94.96(11) . . ?
O0Q Al07 O0R 91.53(11) . . ?
O0Q Al07 O015 174.46(12) . . ?
O0Q Al07 O016 90.57(12) . . ?
O0R Al07 Al04 131.08(10) . . ?
O0R Al07 O015 85.65(12) . . ?
O0R Al07 O016 92.15(13) . . ?
O015 Al07 Al04 80.84(9) . . ?
O016 Al07 Al04 132.53(10) . . ?
O016 Al07 O015 84.78(13) . . ?
O0A Al08 Al03 39.86(7) . . ?
O0A Al08 O0V 171.69(13) . . ?
O0A Al08 O014 90.67(12) . . ?
O0A Al08 O018 93.87(12) . . ?
O0J Al08 Al03 40.46(8) . . ?
O0J Al08 O0A 78.59(11) . . ?
O0J Al08 O0V 94.42(13) . . ?
O0J Al08 O014 89.64(13) . . ?
O0J Al08 O018 170.84(13) . . ?
O0U Al08 Al03 104.94(9) . . ?
O0U Al08 O0A 94.33(11) . . ?
O0U Al08 O0J 94.79(12) . . ?
O0U Al08 O0V 90.70(12) . . ?
O0U Al08 O014 173.89(13) . . ?
O0U Al08 O018 90.93(12) . . ?
O0V Al08 Al03 132.21(11) . . ?
O0V Al08 O014 84.75(13) . . ?
O014 Al08 Al03 81.16(10) . . ?
O018 Al08 Al03 130.90(10) . . ?
O018 Al08 O0V 92.66(14) . . ?
O018 Al08 O014 85.21(14) . . ?
Al03 O09 Al01 128.11(14) . . ?
Al03 O0A Al08 99.99(12) . . ?
C02Z O0A Al03 131.0(3) . . ?
C02Z O0A Al08 128.2(3) . . ?
Al04 O0B Al07 99.58(12) . . ?
C03U O0B Al04 130.7(3) . . ?
C03U O0B Al07 126.0(3) . . ?
Al01 O0C Al02 99.20(11) 2_656 . ?
C029 O0C Al01 128.2(2) . 2_656 ?
C029 O0C Al02 125.7(2) . . ?
Al04 O0D Al07 100.16(12) . . ?
C037 O0D Al04 129.8(3) . . ?
C037 O0D Al07 127.9(2) . . ?
C01C O0E Al01 134.9(3) . . ?
C01A O0F Al02 134.6(3) . . ?
C01J O0G Al02 133.8(2) . . ?
Al04 O0H Al05 127.76(14) . . ?
Al05 O0I Al06 100.58(11) . . ?
C022 O0I Al05 128.7(2) . . ?
C022 O0I Al06 130.3(2) . . ?
Al08 O0J Al03 99.45(12) . . ?
C045 O0J Al03 129.7(3) . . ?
C045 O0J Al08 127.8(3) . . ?
C01D O0K Al01 127.2(3) . 2_656 ?
Al06 O0L Al05 99.38(11) . . ?
C02H O0L Al05 127.9(3) . . ?
C02H O0L Al06 124.8(3) . . ?
C01D O0M Al02 126.5(2) . . ?
C01B O0N Al01 133.5(3) . . ?
C019 O0O Al06 133.8(2) . . ?
Al02 O0P Al01 100.19(11) . 2_656 ?
C02T O0P Al01 127.5(2) . 2_656 ?
C02T O0P Al02 131.1(2) . . ?
Al02 O0Q Al07 127.78(14) . . ?
C01A O0R Al07 133.7(3) . . ?
C01Q O0S Al04 133.2(2) . . ?
C01M O0T Al05 134.9(3) . . ?
Al06 O0U Al08 127.75(14) . . ?
C019 O0V Al08 135.1(3) . . ?
C01L O0W Al05 128.1(3) . . ?
C01O O0X Al03 125.7(3) . . ?
C01K O0Y Al04 125.3(2) . . ?
C01B O0Z Al03 132.8(2) . . ?
C01C O10 Al03 134.1(2) . . ?
C01M O11 Al04 134.1(3) . . ?
C01W O12 Al06 134.7(3) . . ?
C01L O013 Al06 125.7(2) . . ?
C01O O014 Al08 126.4(3) . . ?
C01K O015 Al07 126.3(3) . . ?
C01J O016 Al07 135.3(2) . . ?
C01Q O017 Al05 133.5(2) . . ?
C01W O018 Al08 134.0(3) . . ?
O0O C019 O0V 125.0(3) . . ?
O0O C019 C04M 117.2(3) . . ?
O0V C019 C04M 117.8(3) . . ?
O0F C01A O0R 125.2(4) . . ?
O0F C01A C01F 118.2(3) . . ?
O0R C01A C01F 116.6(4) . . ?
O0N C01B C01H 117.2(4) . . ?
O0Z C01B O0N 125.3(3) . . ?
O0Z C01B C01H 117.5(4) . . ?
O0E C01C O10 124.8(3) . . ?
O0E C01C C01R 116.8(4) . . ?
O10 C01C C01R 118.4(3) . . ?
O0K C01D O0M 124.7(4) . . ?
O0K C01D C01T 117.1(4) . . ?
O0M C01D C01T 118.1(4) . . ?
C023 C01E C01S 118.0(4) . . ?
C023 C01E C02Q 119.7(5) . . ?
C02Q C01E C01S 122.2(5) . . ?
C01G C01F C01A 120.7(4) . . ?
C01G C01F C02C 119.0(4) . . ?
C02C C01F C01A 120.3(4) . . ?
C01F C01G C021 122.5(4) . . ?
C01V C01H C01B 120.1(4) . . ?
C01V C01H C02I 119.6(4) . . ?
C02I C01H C01B 120.2(4) . . ?
C01U C01I C01M 121.4(4) . . ?
C01U C01I C02J 119.6(4) . . ?
C02J C01I C01M 119.0(4) . . ?
O0G C01J O016 124.6(3) . . ?
O0G C01J C01X 118.8(4) . . ?
O016 C01J C01X 116.6(4) . . ?
O0Y C01K C01P 118.4(4) . . ?
O015 C01K O0Y 126.6(4) . . ?
O015 C01K C01P 115.1(4) . . ?
O0W C01L O013 124.8(4) . . ?
O0W C01L C020 116.9(4) . . ?
O013 C01L C020 118.2(3) . . ?
O0T C01M C01I 117.1(3) . . ?
O11 C01M O0T 124.7(4) . . ?
O11 C01M C01I 118.2(3) . . ?
O0X C01O O014 125.9(4) . . ?
O0X C01O C026 118.0(4) . . ?
O014 C01O C026 116.0(4) . . ?
C01S C01P C01K 120.7(4) . . ?
C01S C01P C036 119.4(4) . . ?
C036 C01P C01K 119.9(4) . . ?
O0S C01Q O017 125.2(3) . . ?
O0S C01Q C01Y 118.4(3) . . ?
O017 C01Q C01Y 116.4(3) . . ?
C025 C01R C01C 121.4(4) . . ?
C025 C01R C031 118.0(4) . . ?
C031 C01R C01C 120.5(4) . . ?
C01P C01S C01E 121.3(4) . . ?
C024 C01T C01D 121.0(4) . . ?
C024 C01T C02A 119.7(5) . . ?
C02A C01T C01D 119.3(4) . . ?
C01I C01U C02E 121.0(4) . . ?
C01H C01V C02B 119.4(5) . . ?
O12 C01W O018 124.6(4) . . ?
O12 C01W C01Z 117.6(4) . . ?
O018 C01W C01Z 117.8(4) . . ?
C02L C01X C01J 121.1(4) . . ?
C02L C01X C03N 119.0(4) . . ?
C03N C01X C01J 119.9(5) . . ?
C028 C01Y C01Q 121.7(4) . . ?
C028 C01Y C02K 119.3(4) . . ?
C02K C01Y C01Q 119.0(4) . . ?
C027 C01Z C01W 121.3(4) . . ?
C027 C01Z C02G 120.4(4) . . ?
C02G C01Z C01W 118.3(4) . . ?
C02Y C021 C01G 124.4(6) . . ?
C02Y C021 C03C 117.3(6) . . ?
C03C C021 C01G 118.2(5) . . ?
O0I C022 C02W 113.9(5) . . ?
C01E C023 C03Q 120.9(5) . . ?
C01E C023 C047 117.8(6) . . ?
C03Q C023 C047 121.3(6) . . ?
C01T C024 C02N 123.2(5) . . ?
C01R C025 C03G 120.7(6) . . ?
C02D C026 C01O 120.9(5) . . ?
C02D C026 C042 120.2(5) . . ?
C042 C026 C01O 118.8(5) . . ?
C01Z C027 C032 122.0(4) . . ?
C01Y C028 C02O 123.0(5) . . ?
O0C C029 C03J 116.2(5) . . ?
C03P C02A C01T 119.2(5) . . ?
C02S C02B C01V 119.3(5) . . ?
C03Y C02B C01V 121.3(6) . . ?
C03Y C02B C02S 119.4(6) . . ?
C01F C02C C02X 119.9(5) . . ?
C026 C02D C03A 121.0(5) . . ?
C02F C02E C01U 119.5(5) . . ?
C02F C02E C04I 119.0(5) . . ?
C04I C02E C01U 121.5(5) . . ?
C02E C02F C03L 119.7(6) . . ?
C02V C02F C02E 118.7(5) . . ?
C02V C02F C03L 121.5(6) . . ?
C03D C02G C01Z 117.3(5) . . ?
O0L C02H C04B 115.1(5) . . ?
C03B C02I C01H 122.1(5) . . ?
C02V C02J C01I 118.7(5) . . ?
C03F C02K C01Y 120.4(5) . . ?
C01X C02L C039 118.4(5) . . ?
C02N C02M C043 118.4(7) . . ?
C03P C02M C02N 118.6(5) . . ?
C03P C02M C043 123.0(7) . . ?
C02M C02N C024 116.9(6) . . ?
C04F C02N C024 124.2(6) . . ?
C04F C02N C02M 119.0(6) . . ?
C028 C02O C02P 117.6(5) . . ?
C04O C02O C028 124.6(6) . . ?
C04O C02O C02P 117.7(5) . . ?
C02O C02P C03F 119.3(4) . . ?
C02O C02P C03V 120.8(7) . . ?
C03V C02P C03F 119.9(7) . . ?
C03S C02Q C01E 121.4(6) . . ?
C02B C02S C02U 120.0(8) . . ?
C02B C02S C03B 120.1(5) . . ?
C03B C02S C02U 119.9(7) . . ?
O0P C02T C03E 112.7(5) . . ?
C030 C02U C02S 119.8(10) . . ?
C02J C02V C02F 122.5(5) . . ?
C022 C02W C04S 113.7(7) . . ?
C02C C02X C03C 122.3(6) . . ?
C03W C02Y C021 121.4(8) . . ?
O0A C02Z C04H 113.3(6) . . ?
C02U C030 C03Z 121.0(8) . . ?
C04A C031 C01R 121.5(6) . . ?
C034 C032 C027 119.2(5) . . ?
C034 C032 C041 117.8(5) . . ?
C041 C032 C027 123.0(5) . . ?
C032 C034 C03D 117.9(5) . . ?
C032 C034 C059 119.5(6) . . ?
C03D C034 C059 122.5(7) . . ?
C03Q C036 C01P 119.8(5) . . ?
O0D C037 C04K 110.6(6) . . ?
C03K C039 C02L 118.2(6) . . ?
C046 C039 C02L 121.1(7) . . ?
C046 C039 C03K 120.7(6) . . ?
C049 C03A C02D 117.0(5) . . ?
C04J C03A C02D 123.5(6) . . ?
C04J C03A C049 119.5(6) . . ?
C02I C03B C02S 119.6(6) . . ?
C021 C03C C054 119.4(7) . . ?
C02X C03C C021 118.0(6) . . ?
C02X C03C C054 122.6(7) . . ?
C02G C03D C034 123.1(5) . . ?
C02T C03E C03T 112.2(6) . . ?
C02K C03F C02P 120.3(5) . . ?
C04N C03G C025 120.4(6) . . ?
C05F C03G C025 124.0(9) . . ?
C05F C03G C04N 115.3(9) . . ?
C04M C03I C038 120.0 . . ?
C03I C04M C019 122.4(3) . . ?
C02R C04M C019 117.6(3) . . ?
C02R C04M C03I 120.0 . . ?
C01N C02R C04M 120.0 . . ?
C02R C01N C03H 120.0 . . ?
C01N C03H C03O 120.0 . . ?
C038 C03H C01N 120.0 . . ?
C038 C03H C03O 120.0 . . ?
C03H C038 C03I 120.0 . . ?
C03H C038 C05A 120.0 . . ?
C05A C038 C03I 120.0 . . ?
C038 C05A C05D 120.0 . . ?
C7 C05D C05A 120.0 . . ?
C05D C7 C03O 120.0 . . ?
C7 C03O C03H 120.0 . . ?
C04C C03J C029 120.2(9) . . ?
C039 C03K C03M 114.9(7) . . ?
C048 C03K C039 119.5(6) . . ?
C048 C03K C03M 125.5(7) . . ?
C051 C03L C02F 117.4(7) . . ?
C03X C03M C03K 119.0(9) . . ?
C048 C03N C01X 122.4(7) . . ?
C02A C03P C02M 122.4(6) . . ?
C036 C03Q C023 120.6(5) . . ?
C02Q C03S C04R 120.2(6) . . ?
O0B C03U C1 109.2(8) . . ?
C044 C03V C02P 117.4(8) . . ?
C02Y C03W C058 119.8(9) . . ?
C03M C03X C04U 130.2(10) . . ?
C02B C03Y C03Z 117.1(8) . . ?
C030 C03Z C03Y 122.8(9) . . ?
C04T C041 C032 120.0(7) . . ?
C055 C042 C026 119.3(7) . . ?
C04V C043 C02M 120.3(9) . . ?
C03V C044 C04Y 122.8(6) . . ?
O0J C045 C3 109.5(7) . . ?
C039 C046 C04U 121.3(8) . . ?
C04R C047 C023 119.2(7) . . ?
C03K C048 C03N 122.1(8) . . ?
C03A C049 C04Q 117.7(8) . . ?
C03A C049 C055 122.8(6) . . ?
C055 C049 C04Q 119.5(9) . . ?
C031 C04A C04N 120.6(7) . . ?
C03R C04B C02H 109.8(7) . . ?
C04W C04E C04Q 126.4(11) . . ?
C056 C04F C02N 123.3(9) . . ?
C02Z C04H C040 111.2(7) . . ?
C052 C04I C02E 120.3(6) . . ?
C03A C04J C04W 123.6(8) . . ?
C037 C04K C04G 114.8(7) . . ?
C03G C04N C04A 118.6(6) . . ?
C03G C04N C05B 122.0(8) . . ?
C04A C04N C05B 119.3(9) . . ?
C04Y C04O C02O 123.2(8) . . ?
C04E C04Q C049 115.4(11) . . ?
C047 C04R C03S 121.6(6) . . ?
C057 C04T C041 122.0(8) . . ?
C03X C04U C046 113.8(8) . . ?
C043 C04V C056 122.8(9) . . ?
C04E C04W C04J 117.4(9) . . ?
C04O C04Y C044 118.1(8) . . ?
C052 C051 C03L 121.5(7) . . ?
C051 C052 C04I 122.0(7) . . ?
C058 C054 C03C 121.5(10) . . ?
C042 C055 C049 119.0(8) . . ?
C04F C056 C04V 116.0(9) . . ?
C059 C057 C04T 120.2(8) . . ?
C054 C058 C03W 120.2(9) . . ?
C057 C059 C034 120.3(8) . . ?
C05G C05B C04N 113.5(13) . . ?
C053 C05E C04Z 120.0 . . ?
C05E C053 C050 120.0 . . ?
C04P C050 C053 120.0 . . ?
C04D C04P C050 120.0 . . ?
C04P C04D C04Z 120.0 . . ?
C04P C04D C04L 120.0 . . ?
C04Z C04D C04L 120.0 . . ?
C04D C04Z C05E 120.0 . . ?
C04D C04Z C035 120.0 . . ?
C035 C04Z C05E 120.0 . . ?
C020 C035 C04Z 120.0 . . ?
C035 C020 C01L 119.3(2) . . ?
C035 C020 C033 120.0 . . ?
C033 C020 C01L 120.6(2) . . ?
C04L C033 C020 120.0 . . ?
C033 C04L C04D 120.0 . . ?
C03G C05F C20 121.4(11) . . ?
C05B C05G C20 131.3(17) . . ?
C17 C1 C03U 116.6(19) . . ?
C0AA C3 C045 101.6(12) . . ?
C05G C20 C05F 114.7(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.179 -0.262 -0.310 15521.6 2440.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.875
_oxdiff_exptl_absorpt_empirical_full_min 0.457
# start Validation Reply Form
_vrf_PLAT029_AlOC-146            
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.929 Why?  
RESPONSE: We made several attempts to obtain better quality data for this structure however, due to disorder, poor crystal quality etc. the fraction_theta value is low. This structure was included for comparison with the other similar compounds. We are confidant the structural characterization is valid.
;
_vrf_PLAT220_AlOC-146            
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT241_AlOC-146            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C04Q Check 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT369_AlOC-146            
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C04N     - C05B     .       1.57 Ang. 
RESPONSE: These alerts are generated because there is a large amount of disorder
in the structure (as above).
;
_vrf_PLAT420_AlOC-146            
;
PROBLEM: D-H Bond Without Acceptor  O09      --H09      .     Please Check 
RESPONSE: There is no strong Q peak near the atom as a receptor.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlOC-147
_database_code_depnum_ccdc_archive 'CCDC 2289660'
loop_
_audit_author_name
_audit_author_address
'santai Wang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-20 deposited with the CCDC.	2023-11-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C340 H248 Al16 O68'
_chemical_formula_sum            'C340 H248 Al16 O68'
_chemical_formula_weight         5853.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   24.8708(2)
_cell_length_b                   24.8708(2)
_cell_length_c                   22.9377(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14188.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.0460
_cell_measurement_theta_min      2.1810
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6080
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116377
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.581
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  68.00   0.50    0.30    --   -1.72  44.00  47.00  108
  2  ω     -1.00  50.00   0.50    3.00    --   72.03 -44.00-103.00  102
  3  ω     -1.00  66.00   0.50    3.00    --   72.03 -57.00-120.00  134
  4  ω     20.00 111.00   0.50    3.00    --   72.03-125.00 -90.00  182
  5  ω     22.00 103.00   0.50    3.00    --   72.03-125.00  30.00  162
  6  ω     60.00 129.00   0.50    3.00    --   72.03  44.00  47.00  138
  7  ω    -23.00   3.00   0.50    0.30    --   -1.72 -38.00  90.00   52
  8  ω    -50.00 -25.00   0.50    3.00    --  -75.46  44.00  47.00   50
  9  ω    -45.00 -20.00   0.50    3.00    --  -75.46 125.00 150.00   50
 10  ω   -104.00 -54.00   0.50    3.00    --  -75.46 125.00 150.00  100
 11  ω    -88.00 -63.00   0.50    3.00    --  -75.46 125.00 -90.00   50
 12  ω    -56.00 -22.00   0.50    3.00    --  -75.46 125.00 -90.00   68
 13  ω    -66.00 -35.00   0.50    3.00    --  -75.46  57.00-180.00   62
 14  ω    -38.00  -5.00   0.50    3.00    --  -75.46  38.00-180.00   66
 15  ω    -26.00   0.00   0.50    3.00    --  -75.46  19.00-180.00   52
 16  ω    -27.00  -2.00   0.50    3.00    --  -75.46  57.00-150.00   50
 17  ω    -26.00  -1.00   0.50    3.00    --  -75.46  19.00-150.00   50
 18  ω    -40.00  -3.00   0.50    3.00    --  -75.46  38.00-150.00   74
 19  ω    -33.00   6.00   0.50    0.30    --   -1.72 -44.00-103.00   78
 20  ω   -128.00-103.00   0.50    3.00    --  -75.46 -44.00-103.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361729000
_diffrn_orient_matrix_UB_12      -0.0265336000
_diffrn_orient_matrix_UB_13      0.0322802000
_diffrn_orient_matrix_UB_21      0.0268999000
_diffrn_orient_matrix_UB_22      0.0133987000
_diffrn_orient_matrix_UB_23      0.0484851000
_diffrn_orient_matrix_UB_31      -0.0294276000
_diffrn_orient_matrix_UB_32      0.0448600000
_diffrn_orient_matrix_UB_33      0.0046447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8539
_reflns_number_total             15959
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         15959
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.3386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C02L) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C01A) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01A) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02X) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C02T) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C01A(0.75) C01V(0.75) H01V(0.75) C02J(0.75) H02J(0.75) C02L(0.75)
 H02L(0.75) C02M(0.75) H02M(0.75) C02O(0.75) H02O(0.75) C1(0.75) H1(0.75)
 C2(0.75) H2(0.75) C3(0.75) C4(0.75) H4(0.75) C5(0.75) C6(0.75) C7(0.75)
 H7(0.75) C8(0.75) H8(0.75) C9(0.75) H9(0.75) C10(0.75) H10(0.75) C5AA(0.25)
 H5AA(0.25) C4AA(0.25) C0AA(0.25) H0AA(0.25) C1AA(0.25) H1AA(0.25) C2AA(0.25)
 C3AA(0.25) C6AA(0.25) H6AA(0.25) C9AA(0.25) H9AA(0.25) C7AA(0.25) H7AA(0.25)
 C8AA(0.25) H8AA(0.25) C25(0.25) H25(0.25) C2BA(0.25) H2BA(0.25) C14(0.25)
 H14(0.25) C1BA(0.25) H1BA(0.25) C0BA(0.25) H0BA(0.25) C40(0.25)
4.a Riding coordinates:
 O009(H009), O00H(H00H)
4.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C011(H011), C015(H015), C016(H016), C018(H018), C019(H019),
 C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R),
 C01S(H01S), C01T(H01T), C027(H027), C025(H025), C02T(H02T), C02Q(H02Q),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020),
 C022(H022), C023(H023), C024(H024), C026(H026), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02R(H02R), C02S(H02S), C02V(H02V), C02X(H02X), C1(H1), C2(H2),
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C5AA(H5AA), C0AA(H0AA), C1AA(H1AA),
 C6AA(H6AA), C9AA(H9AA), C7AA(H7AA), C8AA(H8AA), C25(H25), C2BA(H2BA), C14(H14),
  C1BA(H1BA), C0BA(H0BA)
4.c Fitted hexagon refined as free rotating group:
 C01T(C027,C025,C02T,C02Q,C00Z), C25(C2BA,C14,C1BA,C0BA,C40)
4.d Naphthalene refined as free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10), C5AA(C4AA,C0AA,C1AA,C2AA,C3AA,C6AA,C9AA,C7AA,
 C8AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.44703(4) 1.06202(4) 0.27890(6) 0.0721(3) Uani 1 1 d . . . . .
Al02 Al 0.36541(4) 1.02505(4) 0.36187(6) 0.0735(3) Uani 1 1 d . . . . .
Al03 Al 0.46828(4) 1.13739(4) 0.18411(6) 0.0750(3) Uani 1 1 d . . . . .
Al04 Al 0.46939(5) 1.24990(4) 0.11054(6) 0.0809(4) Uani 1 1 d . . . . .
O05 O 0.42534(10) 1.07136(9) 0.35676(12) 0.0731(6) Uani 1 1 d . . . . .
O006 O 0.37467(10) 1.03529(9) 0.27975(13) 0.0757(7) Uani 1 1 d . . . . .
O007 O 0.30786(9) 1.07546(9) 0.36460(12) 0.0733(7) Uani 1 1 d . . . . .
O008 O 0.51839(10) 1.08263(11) 0.29797(13) 0.0820(7) Uani 1 1 d . . . . .
O009 O 0.43010(10) 1.13061(9) 0.25272(12) 0.0748(6) Uani 1 1 d . . . . .
H009 H 0.409294 1.153876 0.268857 0.090 Uiso 1 1 d R . . . .
O00A O 0.46537(11) 1.05979(10) 0.19741(13) 0.0831(7) Uani 1 1 d . . . . .
O00B O 0.40934(11) 0.96275(9) 0.35699(14) 0.0821(8) Uani 1 1 d . . . . .
O00C O 0.40733(11) 1.13240(11) 0.13433(14) 0.0835(8) Uani 1 1 d . . . . .
O00D O 0.30337(10) 0.98075(10) 0.36316(15) 0.0859(8) Uani 1 1 d . . . . .
O00E O 0.46885(10) 0.98914(10) 0.28959(14) 0.0817(7) Uani 1 1 d . . . . .
O00F O 0.53503(10) 1.14220(11) 0.22762(14) 0.0857(8) Uani 1 1 d . . . . .
O00G O 0.36973(11) 1.02711(11) 0.44479(15) 0.0851(8) Uani 1 1 d . . . . .
O00H O 0.46873(10) 1.21149(10) 0.17915(13) 0.0780(7) Uani 1 1 d . . . . .
H00H H 0.468398 1.229398 0.211213 0.094 Uiso 1 1 d R . . . .
O00I O 0.51208(12) 1.12625(11) 0.11797(14) 0.0886(8) Uani 1 1 d . . . . .
O00J O 0.28183(11) 1.03148(13) 0.46496(15) 0.0960(9) Uani 1 1 d . . . . .
O00K O 0.41415(12) 1.20703(11) 0.08142(14) 0.0913(8) Uani 1 1 d . . . . .
O00L O 0.52489(13) 1.20716(12) 0.07931(17) 0.1056(10) Uani 1 1 d . . . . .
C00M C 0.54836(15) 1.11590(16) 0.2719(2) 0.0799(10) Uani 1 1 d . . . . .
C00N C 0.44534(16) 0.95312(15) 0.3187(2) 0.0794(11) Uani 1 1 d . . . . .
C00O C 0.45673(15) 1.08894(16) 0.40338(19) 0.0781(10) Uani 1 1 d . . . . .
C00P C 0.39567(16) 1.16140(17) 0.0909(2) 0.0799(10) Uani 1 1 d . . . . .
C00Q C 0.33021(17) 1.03581(17) 0.4793(2) 0.0875(12) Uani 1 1 d . . . . .
C00R C 0.53726(16) 1.15978(16) 0.0862(2) 0.0804(10) Uani 1 1 d . . . . .
C00S C 0.35808(16) 1.13983(17) 0.0465(2) 0.0840(11) Uani 1 1 d . . . . .
C00T C 0.31120(16) 1.13051(15) 0.3646(2) 0.0824(11) Uani 1 1 d . . . . .
C00U C 0.45779(18) 0.89657(16) 0.3066(2) 0.0889(12) Uani 1 1 d . . . . .
C00W C 0.34123(19) 1.0534(2) 0.5392(2) 0.0967(13) Uani 1 1 d . . . . .
C00X C 0.34083(19) 1.17150(19) 0.0029(2) 0.0934(12) Uani 1 1 d . . . . .
H00X H 0.352560 1.206973 0.001135 0.112 Uiso 1 1 calc R . . . .
C00Y C 0.4889(2) 1.02045(17) 0.1657(2) 0.0923(12) Uani 1 1 d . . . . .
C010 C 0.58539(18) 1.13898(17) 0.0541(2) 0.0882(11) Uani 1 1 d . . . . .
C011 C 0.49266(19) 1.0546(2) 0.4292(2) 0.0987(14) Uani 1 1 d . . . . .
H011 H 0.495524 1.019310 0.416252 0.118 Uiso 1 1 calc R . . . .
C012 C 0.3054(2) 1.1522(2) -0.0403(2) 0.0986(13) Uani 1 1 d . . . . .
C013 C 0.2890(2) 1.0988(2) -0.0381(3) 0.1069(15) Uani 1 1 d . . . . .
C014 C 0.6671(2) 1.1564(2) 0.0023(3) 0.1062(15) Uani 1 1 d . . . . .
C015 C 0.4398(2) 0.85642(16) 0.3404(3) 0.0968(13) Uani 1 1 d . . . . .
H015 H 0.420217 0.864798 0.373685 0.116 Uiso 1 1 calc R . . . .
C016 C 0.31379(19) 1.15803(17) 0.3132(2) 0.0952(13) Uani 1 1 d . . . . .
H016 H 0.311891 1.139380 0.278097 0.114 Uiso 1 1 calc R . . . .
C017 C 0.4496(2) 0.8020(2) 0.3272(3) 0.1186(19) Uani 1 1 d . . . . .
C018 C 0.4525(2) 1.14111(18) 0.4204(3) 0.1060(15) Uani 1 1 d . . . . .
H018 H 0.428524 1.164255 0.402033 0.127 Uiso 1 1 calc R . . . .
C019 C 0.3940(2) 1.0550(2) 0.5619(3) 0.1099(16) Uani 1 1 d . . . . .
H019 H 0.422973 1.046206 0.538128 0.132 Uiso 1 1 calc R . . . .
C01A C 0.2999(3) 0.9269(3) 0.3823(4) 0.0862(17) Uani 0.75 1 d . U P A 1
C01B C 0.3002(2) 1.0707(2) 0.5742(3) 0.1076(16) Uani 1 1 d . . . . .
H01B H 0.265429 1.070669 0.559232 0.129 Uiso 1 1 calc R . . . .
C01C C 0.3605(2) 1.0872(3) 0.6542(3) 0.1225(19) Uani 1 1 d . . . . .
C01D C 0.4796(2) 0.7897(2) 0.2771(4) 0.126(2) Uani 1 1 d . . . . .
C01E C 0.6216(2) 1.1732(2) 0.0318(3) 0.1167(18) Uani 1 1 d . . . . .
H01E H 0.615811 1.209897 0.036374 0.140 Uiso 1 1 calc R . . . .
C01F C 0.3193(2) 1.2138(2) 0.3127(3) 0.1185(19) Uani 1 1 d . . . . .
H01F H 0.322004 1.231658 0.277236 0.142 Uiso 1 1 calc R . . . .
C01G C 0.3411(2) 1.08534(19) 0.0497(3) 0.1046(15) Uani 1 1 d . . . . .
H01G H 0.352141 1.063114 0.080018 0.125 Uiso 1 1 calc R . . . .
C01H C 0.5248(2) 1.0727(3) 0.4747(3) 0.1207(19) Uani 1 1 d . . . . .
H01H H 0.548782 1.049490 0.493020 0.145 Uiso 1 1 calc R . . . .
C01J C 0.3207(3) 1.2418(2) 0.3619(4) 0.133(2) Uani 1 1 d . . . . .
H01J H 0.323527 1.279095 0.361066 0.159 Uiso 1 1 calc R . . . .
C01K C 0.4877(2) 0.8840(2) 0.2556(3) 0.1083(16) Uani 1 1 d . . . . .
H01K H 0.500119 0.911147 0.231148 0.130 Uiso 1 1 calc R . . . .
C01L C 0.3079(2) 1.0880(3) 0.6297(3) 0.1182(18) Uani 1 1 d . . . . .
C01M C 0.4029(2) 1.0694(3) 0.6190(3) 0.1246(19) Uani 1 1 d . . . . .
H01M H 0.437460 1.067385 0.634317 0.150 Uiso 1 1 calc R . . . .
C01N C 0.5206(3) 1.1252(3) 0.4921(3) 0.138(2) Uani 1 1 d . . . . .
H01N H 0.542212 1.138015 0.522127 0.166 Uiso 1 1 calc R . . . .
C01O C 0.3129(3) 1.1589(2) 0.4159(3) 0.128(2) Uani 1 1 d . . . . .
H01O H 0.310927 1.141290 0.451582 0.154 Uiso 1 1 calc R . . . .
C01P C 0.5427(2) 1.0056(2) 0.1748(3) 0.1098(16) Uani 1 1 d . . . . .
H01P H 0.562775 1.023134 0.203243 0.132 Uiso 1 1 calc R . . . .
C01R C 0.3082(2) 1.0668(2) 0.0067(3) 0.1206(19) Uani 1 1 d . . . . .
H01R H 0.298130 1.030850 0.007543 0.145 Uiso 1 1 calc R . . . .
C01S C 0.2522(3) 1.0790(3) -0.0819(3) 0.138(2) Uani 1 1 d . . . . .
H01S H 0.241037 1.043344 -0.081625 0.165 Uiso 1 1 calc R . . . .
C01T C 0.30972(17) 1.05385(13) 0.20673(19) 0.136(2) Uani 1 1 d . . . . .
H01T H 0.316281 1.090484 0.210713 0.163 Uiso 1 1 calc R . . . .
C027 C 0.26953(16) 1.0360(2) 0.1694(2) 0.160(3) Uani 1 1 d G . . . .
H027 H 0.249195 1.060646 0.148325 0.193 Uiso 1 1 calc R . . . .
C025 C 0.2597(2) 0.9812(2) 0.1634(2) 0.169(3) Uani 1 1 d G U . . .
H025 H 0.232835 0.969267 0.138400 0.203 Uiso 1 1 calc R . . . .
C02T C 0.2901(3) 0.94436(17) 0.1948(3) 0.213(4) Uani 1 1 d G U . . .
H02T H 0.283561 0.907726 0.190862 0.255 Uiso 1 1 calc R . . . .
C02Q C 0.3303(2) 0.96223(13) 0.2322(2) 0.190(3) Uani 1 1 d G U . . .
H02Q H 0.350647 0.937563 0.253251 0.228 Uiso 1 1 calc R . . . .
C00Z C 0.34012(14) 1.01698(13) 0.23817(17) 0.0862(11) Uani 1 1 d G U . . .
C01U C 0.2841(3) 1.1860(3) -0.0848(3) 0.130(2) Uani 1 1 d . . . . .
H01U H 0.294245 1.221921 -0.086585 0.156 Uiso 1 1 calc R . . . .
C01V C 0.3231(3) 0.9066(3) 0.4315(4) 0.0994(19) Uani 0.75 1 d . U P A 1
H01V H 0.341603 0.929342 0.456630 0.119 Uiso 0.75 1 calc R . P A 1
C01W C 0.2343(3) 1.1135(5) -0.1237(3) 0.157(3) Uani 1 1 d . . . . .
H01W H 0.211191 1.101102 -0.152522 0.189 Uiso 1 1 calc R . . . .
C01X C 0.4977(3) 0.8313(2) 0.2431(4) 0.135(2) Uani 1 1 d . . . . .
H01X H 0.517797 0.823242 0.210013 0.162 Uiso 1 1 calc R . . . .
C01Y C 0.5659(3) 0.9665(3) 0.1430(4) 0.132(2) Uani 1 1 d . . . . .
H01Y H 0.601186 0.956595 0.150916 0.159 Uiso 1 1 calc R . . . .
C020 C 0.4847(3) 1.1590(3) 0.4654(3) 0.144(3) Uani 1 1 d . . . . .
H020 H 0.482015 1.194540 0.477867 0.173 Uiso 1 1 calc R . . . .
C022 C 0.2500(4) 1.1662(4) -0.1237(3) 0.150(3) Uani 1 1 d . . . . .
H022 H 0.236185 1.189102 -0.152019 0.179 Uiso 1 1 calc R . . . .
C023 C 0.5919(4) 1.0855(2) 0.0477(4) 0.168(4) Uani 1 1 d . . . . .
H023 H 0.568357 1.061531 0.065457 0.202 Uiso 1 1 calc R . . . .
C024 C 0.5402(5) 0.9423(4) 0.1017(5) 0.188(4) Uani 1 1 d . . . . .
H024 H 0.557480 0.917551 0.077813 0.226 Uiso 1 1 calc R . . . .
C026 C 0.3178(3) 1.2154(3) 0.4133(4) 0.156(3) Uani 1 1 d . . . . .
H026 H 0.319146 1.234993 0.447832 0.187 Uiso 1 1 calc R . . . .
C028 C 0.6753(3) 1.1029(3) -0.0043(4) 0.167(3) Uani 1 1 d . . . . .
C029 C 0.3678(3) 1.1056(3) 0.7130(3) 0.140(2) Uani 1 1 d . . . . .
H029 H 0.401863 1.105701 0.729768 0.168 Uiso 1 1 calc R . . . .
C02A C 0.2652(3) 1.1085(3) 0.6652(4) 0.145(2) Uani 1 1 d . . . . .
H02A H 0.230430 1.108943 0.650275 0.174 Uiso 1 1 calc R . . . .
C02B C 0.4313(3) 0.7593(2) 0.3629(4) 0.149(3) Uani 1 1 d . . . . .
H02B H 0.411758 0.766758 0.396433 0.179 Uiso 1 1 calc R . . . .
C02C C 0.4889(3) 0.7353(3) 0.2630(5) 0.169(3) Uani 1 1 d . . . . .
H02C H 0.508208 0.726458 0.229654 0.202 Uiso 1 1 calc R . . . .
C02D C 0.2742(4) 1.1275(4) 0.7209(4) 0.159(3) Uani 1 1 d . . . . .
H02D H 0.246576 1.143101 0.742390 0.191 Uiso 1 1 calc R . . . .
C02E C 0.4695(5) 0.6956(3) 0.2982(6) 0.183(4) Uani 1 1 d . . . . .
H02E H 0.475002 0.659758 0.288068 0.220 Uiso 1 1 calc R . . . .
C02F C 0.7482(3) 1.1721(4) -0.0518(4) 0.148(3) Uani 1 1 d . . . . .
H02F H 0.771799 1.195856 -0.069844 0.177 Uiso 1 1 calc R . . . .
C02H C 0.4640(4) 0.9961(3) 0.1233(4) 0.165(3) Uani 1 1 d . U . . .
H02H H 0.429837 1.007923 0.112969 0.198 Uiso 1 1 calc R . . . .
C02I C 0.3251(5) 1.1228(4) 0.7435(4) 0.162(3) Uani 1 1 d . . . . .
H02I H 0.330267 1.132012 0.782380 0.194 Uiso 1 1 calc R . . . .
C02J C 0.2931(4) 0.8202(4) 0.4058(5) 0.123(2) Uani 0.75 1 d . U P A 1
H02J H 0.292088 0.783487 0.413202 0.147 Uiso 0.75 1 calc R . P A 1
C02K C 0.4420(4) 0.7079(3) 0.3486(6) 0.176(4) Uani 1 1 d . . . . .
H02K H 0.430662 0.680302 0.373039 0.211 Uiso 1 1 calc R . . . .
C02L C 0.2721(3) 0.8930(3) 0.3451(4) 0.112(2) Uani 0.75 1 d . U P A 1
H02L H 0.255967 0.906612 0.311604 0.134 Uiso 0.75 1 calc R . P A 1
C02M C 0.3193(4) 0.8525(4) 0.4441(5) 0.121(3) Uani 0.75 1 d . U P A 1
H02M H 0.334283 0.838547 0.478034 0.145 Uiso 0.75 1 calc R . P A 1
C02N C 0.7043(3) 1.1905(3) -0.0222(4) 0.156(3) Uani 1 1 d . . . . .
H02N H 0.699331 1.227368 -0.018532 0.187 Uiso 1 1 calc R . . . .
C02O C 0.2685(4) 0.8389(4) 0.3578(5) 0.130(3) Uani 0.75 1 d . U P A 1
H02O H 0.249371 0.815793 0.333553 0.156 Uiso 0.75 1 calc R . P A 1
C02R C 0.7559(4) 1.1216(4) -0.0542(5) 0.184(4) Uani 1 1 d . . . . .
H02R H 0.787178 1.108611 -0.071418 0.221 Uiso 1 1 calc R . . . .
C02S C 0.4854(5) 0.9544(5) 0.0938(5) 0.217(4) Uani 1 1 d . U . . .
H02S H 0.464383 0.934036 0.068611 0.260 Uiso 1 1 calc R . . . .
C02V C 0.6339(4) 1.0673(4) 0.0147(5) 0.172(3) Uani 1 1 d . U . . .
H02V H 0.635566 1.031114 0.004464 0.206 Uiso 1 1 calc R . . . .
C02X C 0.7212(5) 1.0876(5) -0.0330(5) 0.195(4) Uani 1 1 d . U . . .
H02X H 0.727888 1.050996 -0.037497 0.235 Uiso 1 1 calc R . . . .
C1 C 0.69383(18) 1.1575(2) 0.2728(2) 0.129(3) Uani 0.75 1 d . U P B 1
H1 H 0.717485 1.178260 0.250952 0.155 Uiso 0.75 1 calc R . P B 1
C2 C 0.63978(19) 1.1551(3) 0.2576(2) 0.109(3) Uani 0.75 1 d G U P B 1
H2 H 0.627277 1.174333 0.225557 0.131 Uiso 0.75 1 calc R . P B 1
C3 C 0.60442(15) 1.1240(3) 0.2902(3) 0.091(3) Uani 0.75 1 d G U P B 1
C4 C 0.62311(15) 1.0952(2) 0.3381(3) 0.101(2) Uani 0.75 1 d G U P B 1
H4 H 0.599456 1.074441 0.359903 0.121 Uiso 0.75 1 calc R . P B 1
C5 C 0.67716(16) 1.09760(18) 0.35328(19) 0.118(3) Uani 0.75 1 d G U P B 1
C6 C 0.71252(14) 1.12870(18) 0.3206(2) 0.123(3) Uani 0.75 1 d G U P B 1
C7 C 0.76657(14) 1.1311(3) 0.3359(3) 0.156(4) Uani 0.75 1 d G U P B 1
H7 H 0.790222 1.151865 0.314018 0.188 Uiso 0.75 1 calc R . P B 1
C8 C 0.78526(19) 1.1023(3) 0.3837(3) 0.207(6) Uani 0.75 1 d G U P B 1
H8 H 0.821417 1.103884 0.393888 0.249 Uiso 0.75 1 calc R . P B 1
C9 C 0.7499(3) 1.0712(3) 0.4163(3) 0.203(5) Uani 0.75 1 d G U P B 1
H9 H 0.762405 1.051974 0.448365 0.244 Uiso 0.75 1 calc R . P B 1
C10 C 0.6959(2) 1.0689(3) 0.4011(2) 0.159(4) Uani 0.75 1 d G U P B 1
H10 H 0.672196 1.048044 0.422972 0.191 Uiso 0.75 1 calc R . P B 1
C5AA C 0.6446(4) 1.1412(6) 0.2737(5) 0.085(5) Uani 0.25 1 d . U P B 2
H5AA H 0.637396 1.155968 0.237288 0.102 Uiso 0.25 1 calc R . P B 2
C4AA C 0.6035(3) 1.1172(6) 0.3055(6) 0.062(4) Uani 0.25 1 d G U P B 2
C0AA C 0.6142(4) 1.0951(6) 0.3600(6) 0.088(6) Uani 0.25 1 d G U P B 2
H0AA H 0.586744 1.079064 0.381234 0.106 Uiso 0.25 1 calc R . P B 2
C1AA C 0.6660(5) 1.0971(6) 0.3826(5) 0.091(5) Uani 0.25 1 d G U P B 2
H1AA H 0.673183 1.082390 0.419083 0.110 Uiso 0.25 1 calc R . P B 2
C2AA C 0.7071(3) 1.1212(4) 0.3509(4) 0.080(5) Uani 0.25 1 d G U P B 2
C3AA C 0.6964(3) 1.1432(4) 0.2964(4) 0.095(6) Uani 0.25 1 d G U P B 2
C6AA C 0.7374(4) 1.1672(6) 0.2646(5) 0.105(5) Uani 0.25 1 d G U P B 2
H6AA H 0.730252 1.181997 0.228181 0.126 Uiso 0.25 1 calc R . P B 2
C9AA C 0.7892(4) 1.1692(6) 0.2873(7) 0.160(12) Uani 0.25 1 d G . P B 2
H9AA H 0.816694 1.185323 0.266028 0.192 Uiso 0.25 1 calc R . P B 2
C7AA C 0.7999(3) 1.1472(7) 0.3418(7) 0.129(8) Uani 0.25 1 d G U P B 2
H7AA H 0.834590 1.148535 0.356925 0.155 Uiso 0.25 1 calc R . P B 2
C8AA C 0.7589(4) 1.1232(6) 0.3735(5) 0.150(11) Uani 0.25 1 d G U P B 2
H8AA H 0.766046 1.108419 0.409975 0.180 Uiso 0.25 1 calc R . P B 2
C25 C 0.3179(5) 0.8996(4) 0.4042(4) 0.080(5) Uani 0.25 1 d . U P A 2
H25 H 0.329609 0.919635 0.435977 0.096 Uiso 0.25 1 calc R . P A 2
C2BA C 0.3159(5) 0.8438(4) 0.4077(5) 0.094(7) Uani 0.25 1 d G . P A 2
H2BA H 0.326246 0.826574 0.441904 0.113 Uiso 0.25 1 calc R . P A 2
C14 C 0.2984(5) 0.8139(3) 0.3602(6) 0.085(4) Uani 0.25 1 d G U P A 2
H14 H 0.297012 0.776583 0.362613 0.102 Uiso 0.25 1 calc R . P A 2
C1BA C 0.2829(5) 0.8397(3) 0.3092(5) 0.096(5) Uani 0.25 1 d G U P A 2
H1BA H 0.271141 0.819652 0.277394 0.115 Uiso 0.25 1 calc R . P A 2
C0BA C 0.2849(4) 0.8954(4) 0.3056(4) 0.065(3) Uani 0.25 1 d G U P A 2
H0BA H 0.274503 0.912712 0.271465 0.078 Uiso 0.25 1 calc R . P A 2
C40 C 0.3024(4) 0.9254(3) 0.3531(4) 0.046(3) Uani 0.25 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O05 1.880(3) . ?
Al01 O006 1.919(3) . ?
Al01 O008 1.898(3) . ?
Al01 O009 1.857(2) . ?
Al01 O00A 1.925(3) . ?
Al01 O00E 1.908(3) . ?
Al02 Al04 2.9447(16) 7_476 ?
Al02 O05 1.887(2) . ?
Al02 O006 1.915(3) . ?
Al02 O007 1.904(3) . ?
Al02 O00B 1.899(3) . ?
Al02 O00D 1.896(3) . ?
Al02 O00G 1.906(4) . ?
Al03 O009 1.846(3) . ?
Al03 O00A 1.955(3) . ?
Al03 O00C 1.902(3) . ?
Al03 O00F 1.941(3) . ?
Al03 O00H 1.846(3) . ?
Al03 O00I 1.888(3) . ?
Al04 O007 1.910(3) 8_766 ?
Al04 O00D 1.915(3) 8_766 ?
Al04 O00H 1.841(3) . ?
Al04 O00J 1.905(4) 8_766 ?
Al04 O00K 1.863(3) . ?
Al04 O00L 1.884(3) . ?
O05 C00O 1.394(5) . ?
O006 C00Z 1.362(4) . ?
O007 C00T 1.372(4) . ?
O008 C00M 1.264(5) . ?
O00A C00Y 1.352(5) . ?
O00B C00N 1.277(5) . ?
O00C C00P 1.264(5) . ?
O00D C01A 1.411(7) . ?
O00D C40 1.396(7) . ?
O00E C00N 1.261(5) . ?
O00F C00M 1.253(5) . ?
O00G C00Q 1.280(6) . ?
O00I C00R 1.273(5) . ?
O00J C00Q 1.252(5) . ?
O00K C00P 1.244(5) . ?
O00L C00R 1.228(5) . ?
C00M C3 1.470(5) . ?
C00M C4AA 1.574(10) . ?
C00N C00U 1.466(6) . ?
C00O C011 1.370(6) . ?
C00O C018 1.359(6) . ?
C00P C00S 1.483(6) . ?
C00Q C00W 1.468(7) . ?
C00R C010 1.498(6) . ?
C00S C00X 1.344(6) . ?
C00S C01G 1.421(6) . ?
C00T C016 1.364(7) . ?
C00T C01O 1.374(8) . ?
C00U C015 1.340(7) . ?
C00U C01K 1.423(8) . ?
C00W C019 1.413(7) . ?
C00W C01B 1.368(8) . ?
C00X C012 1.410(7) . ?
C00Y C01P 1.405(7) . ?
C00Y C02H 1.303(8) . ?
C010 C01E 1.340(7) . ?
C010 C023 1.347(7) . ?
C011 C01H 1.389(7) . ?
C012 C013 1.391(8) . ?
C012 C01U 1.422(8) . ?
C013 C01R 1.386(8) . ?
C013 C01S 1.445(8) . ?
C014 C01E 1.382(7) . ?
C014 C028 1.355(8) . ?
C014 C02N 1.374(8) . ?
C015 C017 1.408(7) . ?
C016 C01F 1.393(7) . ?
C017 C01D 1.404(10) . ?
C017 C02B 1.417(9) . ?
C018 C020 1.382(8) . ?
C019 C01M 1.374(8) . ?
C01A C01V 1.365(10) . ?
C01A C02L 1.385(10) . ?
C01B C01L 1.358(8) . ?
C01C C01L 1.424(8) . ?
C01C C01M 1.400(9) . ?
C01C C029 1.436(10) . ?
C01D C01X 1.372(10) . ?
C01D C02C 1.411(8) . ?
C01F C01J 1.328(10) . ?
C01G C01R 1.361(7) . ?
C01H C01N 1.371(10) . ?
C01J C026 1.350(11) . ?
C01K C01X 1.364(7) . ?
C01L C02A 1.430(10) . ?
C01N C020 1.370(9) . ?
C01O C026 1.413(9) . ?
C01P C01Y 1.345(9) . ?
C01S C01W 1.360(12) . ?
C01T C027 1.3900 . ?
C01T C00Z 1.3900 . ?
C027 C025 1.3900 . ?
C025 C02T 1.3900 . ?
C02T C02Q 1.3900 . ?
C02Q C00Z 1.3900 . ?
C01U C022 1.326(10) . ?
C01V C02M 1.379(11) . ?
C01W C022 1.368(12) . ?
C01Y C024 1.289(12) . ?
C023 C02V 1.369(10) . ?
C024 C02S 1.407(14) . ?
C028 C02V 1.426(11) . ?
C028 C02X 1.372(11) . ?
C029 C02I 1.342(11) . ?
C02A C02D 1.381(11) . ?
C02B C02K 1.346(10) . ?
C02C C02E 1.363(13) . ?
C02D C02I 1.374(12) . ?
C02E C02K 1.378(13) . ?
C02F C02N 1.365(9) . ?
C02F C02R 1.272(10) . ?
C02H C02S 1.347(12) . ?
C02J C02M 1.357(13) . ?
C02J C02O 1.343(12) . ?
C02L C02O 1.379(11) . ?
C02R C02X 1.303(12) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C5AA C4AA 1.3900 . ?
C5AA C3AA 1.3900 . ?
C4AA C0AA 1.3900 . ?
C0AA C1AA 1.3900 . ?
C1AA C2AA 1.3900 . ?
C2AA C3AA 1.3900 . ?
C2AA C8AA 1.3900 . ?
C3AA C6AA 1.3900 . ?
C6AA C9AA 1.3900 . ?
C9AA C7AA 1.3900 . ?
C7AA C8AA 1.3900 . ?
C25 C2BA 1.3900 . ?
C25 C40 1.3900 . ?
C2BA C14 1.3900 . ?
C14 C1BA 1.3900 . ?
C1BA C0BA 1.3900 . ?
C0BA C40 1.3900 . ?

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
O05 Al01 O006 76.35(12) . . ?
O05 Al01 O008 90.92(13) . . ?
O05 Al01 O00A 173.74(12) . . ?
O05 Al01 O00E 94.42(13) . . ?
O006 Al01 O00A 102.83(13) . . ?
O008 Al01 O006 165.50(14) . . ?
O008 Al01 O00A 90.57(14) . . ?
O008 Al01 O00E 87.76(12) . . ?
O009 Al01 O05 97.39(12) . . ?
O009 Al01 O006 96.25(11) . . ?
O009 Al01 O008 92.20(12) . . ?
O009 Al01 O00A 76.47(12) . . ?
O009 Al01 O00E 168.19(15) . . ?
O00E Al01 O006 86.35(11) . . ?
O00E Al01 O00A 91.72(13) . . ?
O05 Al02 Al04 139.04(10) . 7_476 ?
O05 Al02 O006 76.27(11) . . ?
O05 Al02 O007 101.18(11) . . ?
O05 Al02 O00B 92.29(12) . . ?
O05 Al02 O00D 176.56(13) . . ?
O05 Al02 O00G 90.06(12) . . ?
O006 Al02 Al04 108.81(8) . 7_476 ?
O007 Al02 Al04 39.52(8) . 7_476 ?
O007 Al02 O006 92.02(12) . . ?
O007 Al02 O00G 89.54(13) . . ?
O00B Al02 Al04 127.75(10) . 7_476 ?
O00B Al02 O006 88.93(13) . . ?
O00B Al02 O007 166.34(12) . . ?
O00B Al02 O00G 92.77(14) . . ?
O00D Al02 Al04 39.65(9) . 7_476 ?
O00D Al02 O006 100.98(13) . . ?
O00D Al02 O007 76.72(11) . . ?
O00D Al02 O00B 89.72(12) . . ?
O00D Al02 O00G 92.64(14) . . ?
O00G Al02 Al04 80.76(10) . 7_476 ?
O00G Al02 O006 166.28(12) . . ?
O009 Al03 O00A 75.98(12) . . ?
O009 Al03 O00C 95.50(13) . . ?
O009 Al03 O00F 90.41(13) . . ?
O009 Al03 O00H 98.44(13) . . ?
O009 Al03 O00I 165.58(13) . . ?
O00C Al03 O00A 89.98(12) . . ?
O00C Al03 O00F 174.03(15) . . ?
O00F Al03 O00A 90.70(12) . . ?
O00H Al03 O00A 174.27(15) . . ?
O00H Al03 O00C 91.89(13) . . ?
O00H Al03 O00F 88.00(12) . . ?
O00H Al03 O00I 95.37(13) . . ?
O00I Al03 O00A 90.11(13) . . ?
O00I Al03 O00C 88.15(14) . . ?
O00I Al03 O00F 85.92(14) . . ?
O007 Al04 Al02 39.38(8) 8_766 8_766 ?
O007 Al04 O00D 76.13(11) 8_766 8_766 ?
O00D Al04 Al02 39.18(8) 8_766 8_766 ?
O00H Al04 Al02 108.84(11) . 8_766 ?
O00H Al04 O007 97.54(13) . 8_766 ?
O00H Al04 O00D 95.56(14) . 8_766 ?
O00H Al04 O00J 173.26(15) . 8_766 ?
O00H Al04 O00K 90.17(13) . . ?
O00H Al04 O00L 92.22(14) . . ?
O00J Al04 Al02 77.84(10) 8_766 8_766 ?
O00J Al04 O007 87.15(12) 8_766 8_766 ?
O00J Al04 O00D 90.25(14) 8_766 8_766 ?
O00K Al04 Al02 132.07(10) . 8_766 ?
O00K Al04 O007 96.21(13) . 8_766 ?
O00K Al04 O00D 170.95(13) . 8_766 ?
O00K Al04 O00J 84.50(15) . 8_766 ?
O00K Al04 O00L 94.64(17) . . ?
O00L Al04 Al02 126.72(12) . 8_766 ?
O00L Al04 O007 165.35(14) . 8_766 ?
O00L Al04 O00D 92.13(15) . 8_766 ?
O00L Al04 O00J 84.13(15) . 8_766 ?
Al01 O05 Al02 102.13(12) . . ?
C00O O05 Al01 127.3(2) . . ?
C00O O05 Al02 125.9(2) . . ?
Al02 O006 Al01 99.72(12) . . ?
C00Z O006 Al01 134.5(3) . . ?
C00Z O006 Al02 124.6(2) . . ?
Al02 O007 Al04 101.10(12) . 7_476 ?
C00T O007 Al02 127.7(2) . . ?
C00T O007 Al04 129.0(2) . 7_476 ?
C00M O008 Al01 128.2(3) . . ?
Al03 O009 Al01 104.07(13) . . ?
Al01 O00A Al03 97.58(13) . . ?
C00Y O00A Al01 130.2(3) . . ?
C00Y O00A Al03 127.9(3) . . ?
C00N O00B Al02 126.7(3) . . ?
C00P O00C Al03 128.2(3) . . ?
Al02 O00D Al04 101.17(12) . 7_476 ?
C01A O00D Al02 127.3(3) . . ?
C01A O00D Al04 118.3(4) . 7_476 ?
C40 O00D Al02 125.8(5) . . ?
C40 O00D Al04 132.7(5) . 7_476 ?
C00N O00E Al01 127.7(3) . . ?
C00M O00F Al03 127.7(2) . . ?
C00Q O00G Al02 125.3(3) . . ?
Al04 O00H Al03 124.79(17) . . ?
C00R O00I Al03 130.4(3) . . ?
C00Q O00J Al04 129.8(3) . 7_476 ?
C00P O00K Al04 137.1(3) . . ?
C00R O00L Al04 132.6(3) . . ?
O008 C00M C3 120.9(4) . . ?
O008 C00M C4AA 107.2(6) . . ?
O00F C00M O008 124.7(3) . . ?
O00F C00M C3 114.3(4) . . ?
O00F C00M C4AA 128.1(6) . . ?
O00B C00N C00U 117.2(4) . . ?
O00E C00N O00B 123.8(4) . . ?
O00E C00N C00U 118.9(4) . . ?
C011 C00O O05 120.1(4) . . ?
C018 C00O O05 118.4(4) . . ?
C018 C00O C011 121.4(4) . . ?
O00C C00P C00S 118.7(4) . . ?
O00K C00P O00C 125.0(4) . . ?
O00K C00P C00S 116.3(4) . . ?
O00G C00Q C00W 119.0(4) . . ?
O00J C00Q O00G 124.2(5) . . ?
O00J C00Q C00W 116.8(5) . . ?
O00I C00R C010 116.7(3) . . ?
O00L C00R O00I 125.4(4) . . ?
O00L C00R C010 117.9(4) . . ?
C00X C00S C00P 120.0(4) . . ?
C00X C00S C01G 120.2(4) . . ?
C01G C00S C00P 119.8(4) . . ?
O007 C00T C01O 121.0(5) . . ?
C016 C00T O007 120.3(4) . . ?
C016 C00T C01O 118.7(5) . . ?
C015 C00U C00N 122.4(5) . . ?
C015 C00U C01K 119.1(4) . . ?
C01K C00U C00N 118.4(4) . . ?
C019 C00W C00Q 121.9(5) . . ?
C01B C00W C00Q 120.3(4) . . ?
C01B C00W C019 117.8(5) . . ?
C00S C00X C012 121.6(5) . . ?
O00A C00Y C01P 121.5(5) . . ?
C02H C00Y O00A 122.2(5) . . ?
C02H C00Y C01P 116.2(5) . . ?
C01E C010 C00R 120.3(4) . . ?
C01E C010 C023 120.3(5) . . ?
C023 C010 C00R 119.4(5) . . ?
C00O C011 C01H 119.9(5) . . ?
C00X C012 C01U 122.4(5) . . ?
C013 C012 C00X 118.9(5) . . ?
C013 C012 C01U 118.7(5) . . ?
C012 C013 C01S 119.1(6) . . ?
C01R C013 C012 118.2(5) . . ?
C01R C013 C01S 122.7(6) . . ?
C028 C014 C01E 118.3(5) . . ?
C028 C014 C02N 117.2(5) . . ?
C02N C014 C01E 124.5(5) . . ?
C00U C015 C017 122.3(6) . . ?
C00T C016 C01F 120.7(5) . . ?
C015 C017 C02B 122.8(7) . . ?
C01D C017 C015 118.5(6) . . ?
C01D C017 C02B 118.7(6) . . ?
C00O C018 C020 118.6(5) . . ?
C01M C019 C00W 120.6(5) . . ?
C01V C01A O00D 125.6(6) . . ?
C01V C01A C02L 119.7(6) . . ?
C02L C01A O00D 114.6(6) . . ?
C01L C01B C00W 123.1(5) . . ?
C01L C01C C029 118.8(7) . . ?
C01M C01C C01L 118.0(6) . . ?
C01M C01C C029 123.2(6) . . ?
C017 C01D C02C 118.8(7) . . ?
C01X C01D C017 118.4(5) . . ?
C01X C01D C02C 122.7(8) . . ?
C010 C01E C014 123.0(5) . . ?
C01J C01F C016 121.3(6) . . ?
C01R C01G C00S 117.6(5) . . ?
C01N C01H C011 118.9(5) . . ?
C01F C01J C026 119.0(5) . . ?
C01X C01K C00U 118.6(6) . . ?
C01B C01L C01C 119.6(6) . . ?
C01B C01L C02A 122.8(6) . . ?
C01C C01L C02A 117.6(7) . . ?
C019 C01M C01C 120.7(5) . . ?
C020 C01N C01H 120.4(5) . . ?
C00T C01O C026 118.6(7) . . ?
C01Y C01P C00Y 121.2(6) . . ?
C01G C01R C013 123.5(5) . . ?
C01W C01S C013 118.8(8) . . ?
C027 C01T C00Z 120.0 . . ?
C01T C027 C025 120.0 . . ?
C02T C025 C027 120.0 . . ?
C02Q C02T C025 120.0 . . ?
C02T C02Q C00Z 120.0 . . ?
O006 C00Z C01T 119.1(3) . . ?
O006 C00Z C02Q 120.5(2) . . ?
C02Q C00Z C01T 120.0 . . ?
C022 C01U C012 120.1(8) . . ?
C01A C01V C02M 120.4(8) . . ?
C01S C01W C022 120.8(7) . . ?
C01K C01X C01D 123.0(7) . . ?
C024 C01Y C01P 121.5(7) . . ?
C01N C020 C018 120.9(6) . . ?
C01U C022 C01W 122.5(8) . . ?
C010 C023 C02V 118.6(7) . . ?
C01Y C024 C02S 118.3(8) . . ?
C01J C026 C01O 121.7(7) . . ?
C014 C028 C02V 117.9(6) . . ?
C014 C028 C02X 117.0(8) . . ?
C02X C028 C02V 124.9(8) . . ?
C02I C029 C01C 119.4(8) . . ?
C02D C02A C01L 121.9(7) . . ?
C02K C02B C017 120.6(9) . . ?
C02E C02C C01D 120.2(9) . . ?
C02I C02D C02A 118.0(8) . . ?
C02C C02E C02K 120.7(7) . . ?
C02R C02F C02N 118.2(7) . . ?
C00Y C02H C02S 123.0(8) . . ?
C029 C02I C02D 124.1(9) . . ?
C02O C02J C02M 123.1(9) . . ?
C02B C02K C02E 120.9(9) . . ?
C02O C02L C01A 119.8(8) . . ?
C02J C02M C01V 118.3(9) . . ?
C02F C02N C014 122.5(7) . . ?
C02J C02O C02L 118.7(8) . . ?
C02F C02R C02X 121.7(8) . . ?
C02H C02S C024 118.9(10) . . ?
C023 C02V C028 120.9(7) . . ?
C02R C02X C028 123.3(10) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C00M 121.5(3) . . ?
C2 C3 C4 120.0 . . ?
C4 C3 C00M 118.2(3) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C10 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 C1 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C5 120.0 . . ?
C4AA C5AA C3AA 120.0 . . ?
C5AA C4AA C00M 113.1(7) . . ?
C5AA C4AA C0AA 120.0 . . ?
C0AA C4AA C00M 126.8(7) . . ?
C1AA C0AA C4AA 120.0 . . ?
C0AA C1AA C2AA 120.0 . . ?
C1AA C2AA C8AA 120.0 . . ?
C3AA C2AA C1AA 120.0 . . ?
C3AA C2AA C8AA 120.0 . . ?
C2AA C3AA C5AA 120.0 . . ?
C2AA C3AA C6AA 120.0 . . ?
C6AA C3AA C5AA 120.0 . . ?
C9AA C6AA C3AA 120.0 . . ?
C6AA C9AA C7AA 120.0 . . ?
C9AA C7AA C8AA 120.0 . . ?
C7AA C8AA C2AA 120.0 . . ?
C2BA C25 C40 120.0 . . ?
C14 C2BA C25 120.0 . . ?
C2BA C14 C1BA 120.0 . . ?
C0BA C1BA C14 120.0 . . ?
C1BA C0BA C40 120.0 . . ?
C25 C40 O00D 108.2(7) . . ?
C0BA C40 O00D 131.5(7) . . ?
C0BA C40 C25 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.976
_oxdiff_exptl_absorpt_empirical_full_min 0.651
# start Validation Reply Form
_vrf_PLAT420_AlOC-147            
;
PROBLEM: D-H Bond Without Acceptor  O009     --H009     .     Please Check  
RESPONSE: There is no strong Q peak near the atom as a receptor.
;
# end Validation Reply Form
