data_Al12Pb2
_audit_creation_date               2024-08-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C66 H154 Al12 O32 Pb2'
_chemical_formula_sum              'C66 H154 Al12 O32 Pb2'
_chemical_formula_weight           2198.02
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C O Pb'
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'
 'Pb' 'Pb' -4.2646 7.1982
 '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                     33.9551(3)
_cell_length_b                     12.10050(10)
_cell_length_c                     24.8428(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.2340(10)
_cell_angle_gamma                  90
_cell_volume                       10191.00(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      63317
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        60.1120
_cell_measurement_theta_min        2.3270
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.455
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    1.00000
_exptl_absorpt_correction_type     sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      1.433
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               4504
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_crystal_size_rad            0.400
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1144
_diffrn_reflns_av_unetI/netI       0.0375
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         39
_diffrn_reflns_limit_h_min         -39
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              89276
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          52.048
_diffrn_reflns_theta_max           52.048
_diffrn_reflns_theta_min           2.266
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -111.00 -20.00   0.50    0.13    --  -78.33 125.00 -90.00  182
  2  ω   -111.00 -20.00   0.50    0.13    --  -78.33 125.00  30.00  182
  3  ω   -108.00  -7.00   0.50    0.13    --  -78.33 108.00 161.00  202
  4  ω    -96.00  -4.00   0.50    0.13    --  -78.33  57.00 150.00  184
  5  ω    -25.00  74.00   0.50    0.05    --   -0.78  57.00  30.00  198
  6  ω     46.00 152.00   0.50    0.13    --   76.77  77.00  30.00  212
  7  ω     53.00 152.00   0.50    0.13    --   76.77  57.00-150.00  198
  8  ω     46.00  76.00   0.50    0.13    --   76.77  77.00-120.00   60
  9  ω     52.00 156.00   0.50    0.13    --   76.77  38.00 -30.00  208
 10  ω     79.00 150.00   0.50    0.13    --   76.77 125.00 -90.00  142
 11  ω     88.00 152.00   0.50    0.13    --   76.77 108.00 161.00  128
 12  ω      2.00 108.00   0.50    0.13    --   76.77 -77.00 120.00  212
 13  ω     -2.00  71.00   0.50    0.13    --   76.77 -38.00  30.00  146
 14  ω     -2.00  71.00   0.50    0.13    --   76.77 -38.00 -60.00  146
 15  ω     -2.00  71.00   0.50    0.13    --   76.77 -38.00-120.00  146
 16  ω      2.00  96.00   0.50    0.13    --   76.77 -57.00-120.00  188
 17  ω      1.00 106.00   0.50    0.13    --   76.77 -99.00 -60.00  210
 18  ω     20.00 112.00   0.50    0.13    --   76.77-125.00 -90.00  184
 19  ω      7.00 107.00   0.50    0.13    --   76.77-108.00  64.00  200
 20  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00  60.00   96
 21  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00 -30.00   96
 22  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00 -60.00   96
 23  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00 -90.00   96
 24  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00-120.00   96
 25  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00-180.00   96
 26  ω     -8.00  40.00   0.50    0.05    --   -0.78 -99.00-150.00   96
 27  ω    -74.00  23.00   0.50    0.05    --   -0.78 -57.00  90.00  194
 28  ω   -157.00 -53.00   0.50    0.13    --  -78.33 -38.00  90.00  208
 29  ω   -154.00 -88.00   0.50    0.13    --  -78.33 -99.00  30.00  132
 30  ω   -153.00 -87.00   0.50    0.13    --  -78.33-108.00  64.00  132
 31  ω   -151.00 -79.00   0.50    0.13    --  -78.33-125.00-120.00  144
;
_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        -0.0151156000
_diffrn_orient_matrix_UB_12        0.0630191000
_diffrn_orient_matrix_UB_13        0.0380373000
_diffrn_orient_matrix_UB_21        0.0352860000
_diffrn_orient_matrix_UB_22        0.0475587000
_diffrn_orient_matrix_UB_23        0.0099210000
_diffrn_orient_matrix_UB_31        -0.0093548000
_diffrn_orient_matrix_UB_32        0.0775239000
_diffrn_orient_matrix_UB_33        -0.0370141000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Ga K\a'
_diffrn_radiation_wavelength       1.3405
_diffrn_source                     'micro-focus metaljet'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8280
_reflns_number_total               8698
_reflns_odcompleteness_completeness  99.99
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.98
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           9.840
_refine_diff_density_min           -4.209
_refine_diff_density_rms           0.250
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       527
_refine_ls_number_reflns           8698
_refine_ls_number_restraints       287
_refine_ls_R_factor_all            0.1031
_refine_ls_R_factor_gt             0.1005
_refine_ls_restrained_S_all        1.040
_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)+(0.0999P)²+506.7157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2457
_refine_ls_wR_factor_ref           0.2477
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C9
 2.5 with sigma of 0.01
 C20-C19 = C21-C20 = C26-C25 = C27-C26 = C23-C22 = C24-C23 = C18-C17 = C17-C16
 = C15-C14 = C14-C13 = C12-C11 = C11-C10 = C9-C8 = C8-C7 = C6-C5 = C5-C4 = C3-
 C2 = C2-C1 = C33-C32 = C32-C31 = C30-C29 = C29-C28
 1.5 with sigma of 0.001
3. Rigid bond restraints
 C23, C32, C17, C2, C20, C22, C24, C18, C14, C13, C21, C19, C16, C33, C31, C15,
  C30, C26, C28, C8, C3, C11, C5, C29, C25, C12, C1, C27, C4, C10, C7, C6, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C23 \\sim C32 \\sim C17 \\sim C2 \\sim C20 \\sim C22 \\sim C24 \\sim C18 \\sim
C14 \\sim C13 \\sim C21 \\sim C19 \\sim C16 \\sim C33 \\sim C31 \\sim C15 \\sim
C30 \\sim C26 \\sim C28 \\sim C8 \\sim C3 \\sim C11 \\sim C5 \\sim C29 \\sim
C25 \\sim C12 \\sim C1 \\sim C27 \\sim C4 \\sim C10 \\sim C7 \\sim C6 \\sim C9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C23, C32, C17, C2, C20, C22, C24, C18, C14, C13, C21, C19, C16, C33, C31, C15,
  C30, C26, C28, C8, C3, C11, C5, C29, C25, C12, C1, C27, C4, C10, C7, C6, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6.a Ternary CH refined with riding coordinates:
 C23(H23), C32(H32), C17(H17), C2(H2A), C20(H20), C14(H14), C26(H26), C8(H8),
 C5(H5), C29(H29)
6.b Aromatic/amide H refined with riding coordinates:
 O2(H2)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C33(H33A,
 H33B,H33C), C31(H31A,H31B,H31C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C),
 C28(H28A,H28B,H28C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C),
  C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C),
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.67850(2) -0.04629(4) 0.51019(2) 0.0486(2) Uani 1 1 d . . . . .
 Al2 Al 0.77148(8) 0.3308(3) 0.52546(11) 0.0277(6) Uani 1 1 d . . . . .
 Al1 Al 0.84034(9) 0.3731(3) 0.59148(12) 0.0317(7) Uani 1 1 d . . . . .
 Al3 Al 0.69789(9) 0.2120(3) 0.58704(12) 0.0388(8) Uani 1 1 d . . . . .
 Al5 Al 0.62615(9) 0.1803(3) 0.50554(12) 0.0367(8) Uani 1 1 d . . . . .
 Al6 Al 0.59347(9) 0.2352(3) 0.37190(12) 0.0342(7) Uani 1 1 d . . . . .
 Al4 Al 0.60807(10) 0.3261(4) 0.58618(13) 0.0454(9) Uani 1 1 d . . . . .
 O2 O 0.79161(19) 0.3148(6) 0.5955(2) 0.0280(15) Uani 1 1 d . . . . .
 H2 H 0.779559 0.284087 0.625694 0.034 Uiso 1 1 calc R U . . .
 O7 O 0.6756(2) 0.1255(6) 0.4836(3) 0.0299(15) Uani 1 1 d . . . . .
 O16 O 0.6355(2) 0.1663(6) 0.3428(3) 0.0320(16) Uani 1 1 d . . . . .
 O5 O 0.72855(19) 0.2495(7) 0.5354(2) 0.0319(16) Uani 1 1 d . . . . .
 O8 O 0.6493(2) 0.2481(8) 0.5652(3) 0.042(2) Uani 1 1 d . . . . .
 O13 O 0.6180(2) 0.2040(7) 0.4344(3) 0.0372(18) Uani 1 1 d . . . . .
 O12 O 0.6149(2) 0.0413(8) 0.5222(3) 0.047(2) Uani 1 1 d . . . . .
 O3 O 0.7182(2) 0.2820(8) 0.6432(3) 0.046(2) Uani 1 1 d . . . . .
 O6 O 0.6989(2) 0.0659(8) 0.5942(3) 0.050(2) Uani 1 1 d . . . . .
 O11 O 0.5825(2) 0.2605(9) 0.5287(3) 0.050(2) Uani 1 1 d . . . . .
 O4 O 0.7563(2) 0.4695(7) 0.5145(3) 0.0418(19) Uani 1 1 d . . . . .
 O1 O 0.8409(3) 0.5182(7) 0.5893(3) 0.047(2) Uani 1 1 d . . . . .
 O15 O 0.5507(2) 0.1616(9) 0.3654(4) 0.055(2) Uani 1 1 d . . . . .
 O14 O 0.5924(3) 0.3674(8) 0.3508(4) 0.065(3) Uani 1 1 d . . . . .
 O9 O 0.5906(3) 0.2899(15) 0.6452(4) 0.099(5) Uani 1 1 d . . . . .
 O10 O 0.6156(3) 0.4622(10) 0.5771(5) 0.078(3) Uani 1 1 d . . . . .
 C23 C 0.6481(3) 0.1618(9) 0.2890(4) 0.044(3) Uani 1 1 d D U . . .
 H23 H 0.666595 0.098075 0.286206 0.053 Uiso 1 1 calc R U . . .
 C32 C 0.7178(3) 0.5115(9) 0.5243(5) 0.062(3) Uani 1 1 d D U . . .
 H32 H 0.707765 0.472971 0.556434 0.074 Uiso 1 1 calc R U . . .
 C17 C 0.5434(3) 0.2769(12) 0.5020(5) 0.067(4) Uani 1 1 d D U . . .
 H17 H 0.538701 0.219411 0.473467 0.080 Uiso 1 1 calc R U . . .
 C2 C 0.8573(3) 0.5950(10) 0.6267(7) 0.065(3) Uani 1 1 d D U . . .
 H2A H 0.859836 0.558551 0.662824 0.078 Uiso 1 1 calc R U . . .
 C20 C 0.5184(3) 0.1569(8) 0.3298(6) 0.058(3) Uani 1 1 d D U . . .
 H20 H 0.526888 0.177735 0.293241 0.070 Uiso 1 1 calc R U . . .
 C22 C 0.6129(3) 0.1426(14) 0.2510(5) 0.060(4) Uani 1 1 d D U . . .
 H22A H 0.593756 0.202391 0.254826 0.090 Uiso 1 1 calc R U . . .
 H22B H 0.600643 0.071818 0.259417 0.090 Uiso 1 1 calc R U . . .
 H22C H 0.621219 0.141137 0.213873 0.090 Uiso 1 1 calc R U . . .
 C24 C 0.6697(4) 0.2661(10) 0.2766(5) 0.055(3) Uani 1 1 d D U . . .
 H24A H 0.677186 0.264204 0.239057 0.083 Uiso 1 1 calc R U . . .
 H24B H 0.693470 0.272207 0.300651 0.083 Uiso 1 1 calc R U . . .
 H24C H 0.652557 0.329841 0.281857 0.083 Uiso 1 1 calc R U . . .
 C18 C 0.5413(5) 0.3894(12) 0.4766(6) 0.078(4) Uani 1 1 d D U . . .
 H18A H 0.516643 0.396178 0.454319 0.116 Uiso 1 1 calc R U . . .
 H18B H 0.563747 0.399499 0.454040 0.116 Uiso 1 1 calc R U . . .
 H18C H 0.542018 0.445940 0.504888 0.116 Uiso 1 1 calc R U . . .
 C14 C 0.5829(3) 0.0062(12) 0.5537(4) 0.063(4) Uani 1 1 d D U . . .
 H14 H 0.569583 0.073800 0.567105 0.075 Uiso 1 1 calc R U . . .
 C13 C 0.5993(4) -0.0572(14) 0.6018(5) 0.065(4) Uani 1 1 d D U . . .
 H13A H 0.578014 -0.074821 0.625395 0.098 Uiso 1 1 calc R U . . .
 H13B H 0.619318 -0.012391 0.621648 0.098 Uiso 1 1 calc R U . . .
 H13C H 0.611368 -0.125833 0.589748 0.098 Uiso 1 1 calc R U . . .
 C21 C 0.4869(4) 0.2361(12) 0.3451(6) 0.065(4) Uani 1 1 d D U . . .
 H21A H 0.464859 0.233551 0.317954 0.097 Uiso 1 1 calc R U . . .
 H21B H 0.497774 0.311110 0.347047 0.097 Uiso 1 1 calc R U . . .
 H21C H 0.477603 0.215276 0.380322 0.097 Uiso 1 1 calc R U . . .
 C19 C 0.5024(4) 0.0414(10) 0.3270(7) 0.068(4) Uani 1 1 d D U . . .
 H19A H 0.494887 0.018485 0.362831 0.102 Uiso 1 1 calc R U . . .
 H19B H 0.522626 -0.008822 0.314572 0.102 Uiso 1 1 calc R U . . .
 H19C H 0.479170 0.038995 0.301704 0.102 Uiso 1 1 calc R U . . .
 C16 C 0.5126(4) 0.2666(18) 0.5427(5) 0.079(4) Uani 1 1 d D U . . .
 H16A H 0.518596 0.318261 0.572480 0.118 Uiso 1 1 calc R U . . .
 H16B H 0.512552 0.190896 0.556747 0.118 Uiso 1 1 calc R U . . .
 H16C H 0.486662 0.283920 0.525623 0.118 Uiso 1 1 calc R U . . .
 C33 C 0.7216(5) 0.6326(9) 0.5365(8) 0.087(5) Uani 1 1 d D U . . .
 H33A H 0.724647 0.673497 0.502970 0.130 Uiso 1 1 calc R U . . .
 H33B H 0.744751 0.645037 0.561132 0.130 Uiso 1 1 calc R U . . .
 H33C H 0.697880 0.658355 0.553453 0.130 Uiso 1 1 calc R U . . .
 C31 C 0.6898(4) 0.4907(16) 0.4765(6) 0.080(4) Uani 1 1 d D U . . .
 H31A H 0.664011 0.523066 0.483071 0.119 Uiso 1 1 calc R U . . .
 H31B H 0.686829 0.410865 0.470927 0.119 Uiso 1 1 calc R U . . .
 H31C H 0.700143 0.524449 0.444407 0.119 Uiso 1 1 calc R U . . .
 C15 C 0.5531(4) -0.0580(14) 0.5195(6) 0.077(5) Uani 1 1 d D U . . .
 H15A H 0.564950 -0.127561 0.508272 0.115 Uiso 1 1 calc R U . . .
 H15B H 0.544905 -0.014468 0.487567 0.115 Uiso 1 1 calc R U . . .
 H15C H 0.530139 -0.073835 0.540350 0.115 Uiso 1 1 calc R U . . .
 C30 C 0.6201(6) 0.6049(19) 0.6385(7) 0.103(6) Uani 1 1 d D U . . .
 H30A H 0.624194 0.550315 0.667389 0.154 Uiso 1 1 calc R U . . .
 H30B H 0.605492 0.668179 0.651713 0.154 Uiso 1 1 calc R U . . .
 H30C H 0.645786 0.629948 0.626899 0.154 Uiso 1 1 calc R U . . .
 C26 C 0.5689(8) 0.4524(12) 0.3369(6) 0.107(6) Uani 1 1 d D U . . .
 H26 H 0.544885 0.444065 0.357930 0.129 Uiso 1 1 calc R U . . .
 C28 C 0.5922(7) 0.6375(17) 0.5474(7) 0.107(6) Uani 1 1 d D U . . .
 H28A H 0.616402 0.681320 0.546077 0.160 Uiso 1 1 calc R U . . .
 H28B H 0.570060 0.686332 0.554525 0.160 Uiso 1 1 calc R U . . .
 H28C H 0.586928 0.599848 0.512867 0.160 Uiso 1 1 calc R U . . .
 C8 C 0.7214(5) 0.0158(13) 0.6370(9) 0.136(8) Uani 1 1 d D U . . .
 H8 H 0.709349 0.044305 0.670117 0.163 Uiso 1 1 calc R U . . .
 C3 C 0.8312(5) 0.6944(13) 0.6309(9) 0.097(6) Uani 1 1 d D U . . .
 H3A H 0.843131 0.745787 0.657576 0.145 Uiso 1 1 calc R U . . .
 H3B H 0.805268 0.671156 0.642058 0.145 Uiso 1 1 calc R U . . .
 H3C H 0.828237 0.731108 0.595719 0.145 Uiso 1 1 calc R U . . .
 C11 C 0.5736(5) 0.244(2) 0.6788(8) 0.131(7) Uani 1 1 d D U . . .
 C5 C 0.7027(6) 0.3614(17) 0.6788(6) 0.140(9) Uani 1 1 d D U . . .
 H5 H 0.675377 0.383085 0.665826 0.168 Uiso 1 1 calc R U . . .
 C29 C 0.5971(6) 0.5533(14) 0.5916(6) 0.095(5) Uani 1 1 d D U . . .
 H29 H 0.570462 0.532484 0.603398 0.113 Uiso 1 1 calc R U . . .
 C25 C 0.5550(8) 0.4482(18) 0.2785(6) 0.111(7) Uani 1 1 d D U . . .
 H25A H 0.577036 0.465540 0.256080 0.166 Uiso 1 1 calc R U . . .
 H25B H 0.533853 0.502264 0.271651 0.166 Uiso 1 1 calc R U . . .
 H25C H 0.545088 0.373941 0.269692 0.166 Uiso 1 1 calc R U . . .
 C12 C 0.5350(5) 0.290(2) 0.6949(10) 0.135(8) Uani 1 1 d D U . . .
 H12A H 0.538602 0.324378 0.730561 0.202 Uiso 1 1 calc R U . . .
 H12B H 0.515555 0.230431 0.696125 0.202 Uiso 1 1 calc R U . . .
 H12C H 0.525667 0.345689 0.668487 0.202 Uiso 1 1 calc R U . . .
 C1 C 0.8976(4) 0.6307(17) 0.6119(9) 0.093(5) Uani 1 1 d D U . . .
 H1A H 0.896566 0.653486 0.573980 0.139 Uiso 1 1 calc R U . . .
 H1B H 0.916072 0.569028 0.617303 0.139 Uiso 1 1 calc R U . . .
 H1C H 0.906410 0.692989 0.634731 0.139 Uiso 1 1 calc R U . . .
 C27 C 0.5862(9) 0.5631(14) 0.3518(11) 0.131(8) Uani 1 1 d D U . . .
 H27A H 0.599592 0.558771 0.387780 0.197 Uiso 1 1 calc R U . . .
 H27B H 0.565096 0.618234 0.352030 0.197 Uiso 1 1 calc R U . . .
 H27C H 0.605240 0.584457 0.325495 0.197 Uiso 1 1 calc R U . . .
 C4 C 0.7287(7) 0.4615(18) 0.6840(10) 0.148(9) Uani 1 1 d D U . . .
 H4A H 0.713693 0.523433 0.697929 0.222 Uiso 1 1 calc R U . . .
 H4B H 0.737981 0.480932 0.648590 0.222 Uiso 1 1 calc R U . . .
 H4C H 0.751381 0.445553 0.708939 0.222 Uiso 1 1 calc R U . . .
 C10 C 0.5904(8) 0.174(2) 0.7243(9) 0.150(9) Uani 1 1 d D U . . .
 H10A H 0.614967 0.139216 0.713814 0.225 Uiso 1 1 calc R U . . .
 H10B H 0.571432 0.116139 0.732685 0.225 Uiso 1 1 calc R U . . .
 H10C H 0.595938 0.220081 0.756211 0.225 Uiso 1 1 calc R U . . .
 C7 C 0.7643(5) 0.043(2) 0.6458(13) 0.158(9) Uani 1 1 d D U . . .
 H7A H 0.772440 0.090582 0.616316 0.237 Uiso 1 1 calc R U . . .
 H7B H 0.779878 -0.024893 0.646607 0.237 Uiso 1 1 calc R U . . .
 H7C H 0.768740 0.082506 0.680131 0.237 Uiso 1 1 calc R U . . .
 C6 C 0.7023(9) 0.308(2) 0.7332(7) 0.178(10) Uani 1 1 d D U . . .
 H6A H 0.729381 0.293037 0.746831 0.268 Uiso 1 1 calc R U . . .
 H6B H 0.687547 0.238296 0.730201 0.268 Uiso 1 1 calc R U . . .
 H6C H 0.689529 0.357480 0.758145 0.268 Uiso 1 1 calc R U . . .
 C9 C 0.7142(8) -0.1065(14) 0.6387(12) 0.161(9) Uani 1 1 d D U . . .
 H9A H 0.689609 -0.123999 0.618003 0.242 Uiso 1 1 calc R U . . .
 H9B H 0.712214 -0.129989 0.676223 0.242 Uiso 1 1 calc R U . . .
 H9C H 0.736187 -0.145286 0.623081 0.242 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 Al2 3.262(3) 7_656 ?
 Pb1 Al1 3.317(3) 7_656 ?
 Pb1 O7 2.182(7) . ?
 Pb1 O12 2.438(9) . ?
 Pb1 O6 2.553(9) . ?
 Pb1 O4 2.508(8) 7_656 ?
 Pb1 O1 2.544(8) 7_656 ?
 Al2 O2 1.844(7) . ?
 Al2 O7 1.898(7) 7_656 ?
 Al2 O5 1.798(7) 7_656 ?
 Al2 O5 1.787(7) . ?
 Al2 O4 1.772(9) . ?
 Al1 Al5 2.798(4) 7_656 ?
 Al1 Al6 2.714(4) 7_656 ?
 Al1 O2 1.807(7) . ?
 Al1 O7 1.913(7) 7_656 ?
 Al1 O16 1.847(7) 7_656 ?
 Al1 O13 1.839(8) 7_656 ?
 Al1 O1 1.758(9) . ?
 Al3 O5 1.756(7) . ?
 Al3 O8 1.763(8) . ?
 Al3 O3 1.742(8) . ?
 Al3 O6 1.776(10) . ?
 Al5 O7 1.913(8) . ?
 Al5 O8 1.832(8) . ?
 Al5 O13 1.795(7) . ?
 Al5 O12 1.779(9) . ?
 Al5 O11 1.888(9) . ?
 Al6 O16 1.837(8) . ?
 Al6 O13 1.763(7) . ?
 Al6 O15 1.705(9) . ?
 Al6 O14 1.683(10) . ?
 Al4 O8 1.790(9) . ?
 Al4 O11 1.813(9) . ?
 Al4 O9 1.672(10) . ?
 Al4 O10 1.684(13) . ?
 O2 H2 0.9500 . ?
 O16 C23 1.426(12) . ?
 O12 C14 1.440(14) . ?
 O3 C5 1.43(2) . ?
 O6 C8 1.411(16) . ?
 O11 C17 1.463(14) . ?
 O4 C32 1.439(14) . ?
 O1 C2 1.406(16) . ?
 O15 C20 1.371(15) . ?
 O14 C26 1.33(2) . ?
 O9 C11 1.18(2) . ?
 O10 C29 1.33(2) . ?
 C23 H23 1.0000 . ?
 C23 C22 1.5000(10) . ?
 C23 C24 1.5000(10) . ?
 C32 H32 1.0000 . ?
 C32 C33 1.5000(10) . ?
 C32 C31 1.4999(10) . ?
 C17 H17 1.0000 . ?
 C17 C18 1.5000(10) . ?
 C17 C16 1.5001(10) . ?
 C2 H2A 1.0000 . ?
 C2 C3 1.4999(10) . ?
 C2 C1 1.5000(11) . ?
 C20 H20 1.0000 . ?
 C20 C21 1.5000(10) . ?
 C20 C19 1.5000(10) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C14 H14 1.0000 . ?
 C14 C13 1.5000(10) . ?
 C14 C15 1.5000(10) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C30 C29 1.5000(10) . ?
 C26 H26 1.0000 . ?
 C26 C25 1.5000(10) . ?
 C26 C27 1.4999(10) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C28 C29 1.5000(10) . ?
 C8 H8 1.0000 . ?
 C8 C7 1.4999(11) . ?
 C8 C9 1.4999(10) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C11 C12 1.5000(10) . ?
 C11 C10 1.4999(10) . ?
 C5 H5 1.0000 . ?
 C5 C4 1.5000(11) . ?
 C5 C6 1.5000(10) . ?
 C29 H29 1.0000 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 Al2 Pb1 Al1 50.87(7) 7_656 7_656 ?
 O7 Pb1 Al2 34.03(18) . 7_656 ?
 O7 Pb1 Al1 33.25(18) . 7_656 ?
 O7 Pb1 O12 66.3(3) . . ?
 O7 Pb1 O6 75.3(3) . . ?
 O7 Pb1 O4 66.3(3) . 7_656 ?
 O7 Pb1 O1 64.8(3) . 7_656 ?
 O12 Pb1 Al2 99.4(2) . 7_656 ?
 O12 Pb1 Al1 71.58(19) . 7_656 ?
 O12 Pb1 O6 82.6(3) . . ?
 O12 Pb1 O4 131.9(3) . 7_656 ?
 O12 Pb1 O1 83.0(3) . 7_656 ?
 O6 Pb1 Al2 71.03(19) . 7_656 ?
 O6 Pb1 Al1 108.5(2) . 7_656 ?
 O4 Pb1 Al2 32.56(19) 7_656 7_656 ?
 O4 Pb1 Al1 73.43(18) 7_656 7_656 ?
 O4 Pb1 O6 78.4(3) 7_656 . ?
 O4 Pb1 O1 84.1(3) 7_656 7_656 ?
 O1 Pb1 Al2 74.93(19) 7_656 7_656 ?
 O1 Pb1 Al1 31.5(2) 7_656 7_656 ?
 O1 Pb1 O6 140.0(3) 7_656 . ?
 O2 Al2 Pb1 99.7(2) . 7_656 ?
 O2 Al2 O7 80.7(3) . 7_656 ?
 O7 Al2 Pb1 40.0(2) 7_656 7_656 ?
 O5 Al2 Pb1 100.3(3) 7_656 7_656 ?
 O5 Al2 Pb1 156.8(3) . 7_656 ?
 O5 Al2 O2 94.2(3) . . ?
 O5 Al2 O2 136.1(4) 7_656 . ?
 O5 Al2 O7 162.6(4) . 7_656 ?
 O5 Al2 O7 90.4(3) 7_656 7_656 ?
 O5 Al2 O5 81.8(3) . 7_656 ?
 O4 Al2 Pb1 49.6(3) . 7_656 ?
 O4 Al2 O2 109.5(4) . . ?
 O4 Al2 O7 89.2(4) . 7_656 ?
 O4 Al2 O5 108.1(4) . . ?
 O4 Al2 O5 113.3(4) . 7_656 ?
 Al5 Al1 Pb1 63.91(10) 7_656 7_656 ?
 Al6 Al1 Pb1 132.91(13) 7_656 7_656 ?
 Al6 Al1 Al5 78.93(13) 7_656 7_656 ?
 O2 Al1 Pb1 98.7(2) . 7_656 ?
 O2 Al1 Al5 112.1(3) . 7_656 ?
 O2 Al1 Al6 122.5(3) . 7_656 ?
 O2 Al1 O7 81.2(3) . 7_656 ?
 O2 Al1 O16 102.3(3) . 7_656 ?
 O2 Al1 O13 123.1(4) . 7_656 ?
 O7 Al1 Pb1 38.7(2) 7_656 7_656 ?
 O7 Al1 Al5 43.0(2) 7_656 7_656 ?
 O7 Al1 Al6 121.0(3) 7_656 7_656 ?
 O16 Al1 Pb1 153.2(3) 7_656 7_656 ?
 O16 Al1 Al5 121.3(3) 7_656 7_656 ?
 O16 Al1 Al6 42.4(2) 7_656 7_656 ?
 O16 Al1 O7 162.0(4) 7_656 7_656 ?
 O13 Al1 Pb1 99.9(3) 7_656 7_656 ?
 O13 Al1 Al5 39.1(2) 7_656 7_656 ?
 O13 Al1 Al6 40.1(2) 7_656 7_656 ?
 O13 Al1 O7 81.0(3) 7_656 7_656 ?
 O13 Al1 O16 82.4(3) 7_656 7_656 ?
 O1 Al1 Pb1 49.2(3) . 7_656 ?
 O1 Al1 Al5 101.4(3) . 7_656 ?
 O1 Al1 Al6 118.9(3) . 7_656 ?
 O1 Al1 O2 113.8(4) . . ?
 O1 Al1 O7 87.9(4) . 7_656 ?
 O1 Al1 O16 106.3(4) . 7_656 ?
 O1 Al1 O13 119.1(4) . 7_656 ?
 O5 Al3 O8 107.1(4) . . ?
 O5 Al3 O6 108.7(4) . . ?
 O8 Al3 O6 106.9(4) . . ?
 O3 Al3 O5 103.6(4) . . ?
 O3 Al3 O8 116.6(4) . . ?
 O3 Al3 O6 113.5(4) . . ?
 O8 Al5 O7 92.4(3) . . ?
 O8 Al5 O11 80.3(4) . . ?
 O13 Al5 O7 82.1(3) . . ?
 O13 Al5 O8 139.4(4) . . ?
 O13 Al5 O11 97.9(4) . . ?
 O12 Al5 O7 86.7(4) . . ?
 O12 Al5 O8 108.9(4) . . ?
 O12 Al5 O13 110.9(4) . . ?
 O12 Al5 O11 103.5(4) . . ?
 O11 Al5 O7 169.0(4) . . ?
 O13 Al6 O16 84.8(3) . . ?
 O15 Al6 O16 113.8(5) . . ?
 O15 Al6 O13 109.2(4) . . ?
 O14 Al6 O16 108.2(5) . . ?
 O14 Al6 O13 118.6(5) . . ?
 O14 Al6 O15 117.7(5) . . ?
 O8 Al4 O11 83.6(4) . . ?
 O9 Al4 O8 116.1(6) . . ?
 O9 Al4 O11 113.5(6) . . ?
 O9 Al4 O10 116.0(8) . . ?
 O10 Al4 O8 110.5(5) . . ?
 O10 Al4 O11 113.1(5) . . ?
 Al2 O2 H2 129.3 . . ?
 Al1 O2 Al2 101.5(3) . . ?
 Al1 O2 H2 129.3 . . ?
 Al2 O7 Pb1 105.9(3) 7_656 . ?
 Al2 O7 Al1 95.7(3) 7_656 7_656 ?
 Al2 O7 Al5 142.1(4) 7_656 . ?
 Al1 O7 Pb1 108.0(3) 7_656 . ?
 Al1 O7 Al5 94.0(3) 7_656 . ?
 Al5 O7 Pb1 105.6(3) . . ?
 Al6 O16 Al1 94.9(3) . 7_656 ?
 C23 O16 Al1 132.6(6) . 7_656 ?
 C23 O16 Al6 131.8(6) . . ?
 Al2 O5 Al2 98.2(3) . 7_656 ?
 Al3 O5 Al2 139.9(4) . . ?
 Al3 O5 Al2 120.2(4) . 7_656 ?
 Al3 O8 Al5 119.3(5) . . ?
 Al3 O8 Al4 140.8(5) . . ?
 Al4 O8 Al5 99.5(4) . . ?
 Al5 O13 Al1 100.7(4) . 7_656 ?
 Al6 O13 Al1 97.8(4) . 7_656 ?
 Al6 O13 Al5 160.1(5) . . ?
 Al5 O12 Pb1 100.4(3) . . ?
 C14 O12 Pb1 129.7(7) . . ?
 C14 O12 Al5 125.7(9) . . ?
 C5 O3 Al3 132.9(9) . . ?
 Al3 O6 Pb1 116.4(4) . . ?
 C8 O6 Pb1 119.9(10) . . ?
 C8 O6 Al3 120.7(9) . . ?
 Al4 O11 Al5 96.6(4) . . ?
 C17 O11 Al5 129.8(7) . . ?
 C17 O11 Al4 132.8(8) . . ?
 Al2 O4 Pb1 97.8(4) . 7_656 ?
 C32 O4 Pb1 137.3(7) . 7_656 ?
 C32 O4 Al2 124.6(7) . . ?
 Al1 O1 Pb1 99.3(4) . 7_656 ?
 C2 O1 Pb1 128.7(8) . 7_656 ?
 C2 O1 Al1 130.1(8) . . ?
 C20 O15 Al6 136.7(9) . . ?
 C26 O14 Al6 144.6(13) . . ?
 C11 O9 Al4 162.8(18) . . ?
 C29 O10 Al4 134.2(13) . . ?
 O16 C23 H23 108.5 . . ?
 O16 C23 C22 109.0(9) . . ?
 O16 C23 C24 109.7(8) . . ?
 C22 C23 H23 108.5 . . ?
 C24 C23 H23 108.5 . . ?
 C24 C23 C22 112.5(10) . . ?
 O4 C32 H32 108.9 . . ?
 O4 C32 C33 108.1(10) . . ?
 O4 C32 C31 110.4(10) . . ?
 C33 C32 H32 108.9 . . ?
 C31 C32 H32 108.9 . . ?
 C31 C32 C33 111.6(14) . . ?
 O11 C17 H17 109.3 . . ?
 O11 C17 C18 109.6(11) . . ?
 O11 C17 C16 109.4(10) . . ?
 C18 C17 H17 109.3 . . ?
 C18 C17 C16 109.9(14) . . ?
 C16 C17 H17 109.3 . . ?
 O1 C2 H2A 108.2 . . ?
 O1 C2 C3 111.3(12) . . ?
 O1 C2 C1 111.1(12) . . ?
 C3 C2 H2A 108.2 . . ?
 C3 C2 C1 109.6(14) . . ?
 C1 C2 H2A 108.2 . . ?
 O15 C20 H20 108.4 . . ?
 O15 C20 C21 111.4(11) . . ?
 O15 C20 C19 110.0(11) . . ?
 C21 C20 H20 108.4 . . ?
 C19 C20 H20 108.4 . . ?
 C19 C20 C21 110.2(11) . . ?
 C23 C22 H22A 109.5 . . ?
 C23 C22 H22B 109.5 . . ?
 C23 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 O12 C14 H14 108.0 . . ?
 O12 C14 C13 109.0(9) . . ?
 O12 C14 C15 110.4(11) . . ?
 C13 C14 H14 108.0 . . ?
 C13 C14 C15 113.2(12) . . ?
 C15 C14 H14 108.0 . . ?
 C14 C13 H13A 109.5 . . ?
 C14 C13 H13B 109.5 . . ?
 C14 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C19 H19A 109.5 . . ?
 C20 C19 H19B 109.5 . . ?
 C20 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C16 H16A 109.5 . . ?
 C17 C16 H16B 109.5 . . ?
 C17 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C31 H31A 109.5 . . ?
 C32 C31 H31B 109.5 . . ?
 C32 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 O14 C26 H26 106.3 . . ?
 O14 C26 C25 112.0(16) . . ?
 O14 C26 C27 113.8(18) . . ?
 C25 C26 H26 106.3 . . ?
 C27 C26 H26 106.3 . . ?
 C27 C26 C25 111.6(18) . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C29 C28 H28A 109.5 . . ?
 C29 C28 H28B 109.5 . . ?
 C29 C28 H28C 109.5 . . ?
 O6 C8 H8 104.1 . . ?
 O6 C8 C7 119.5(16) . . ?
 O6 C8 C9 111.4(14) . . ?
 C7 C8 H8 104.1 . . ?
 C9 C8 H8 104.1 . . ?
 C9 C8 C7 111.9(7) . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 O9 C11 C12 118.6(18) . . ?
 O9 C11 C10 128.2(18) . . ?
 C12 C11 C10 108(2) . . ?
 O3 C5 H5 110.3 . . ?
 O3 C5 C4 111.2(15) . . ?
 O3 C5 C6 106.9(16) . . ?
 C4 C5 H5 110.3 . . ?
 C6 C5 H5 110.3 . . ?
 C6 C5 C4 107.8(18) . . ?
 O10 C29 C30 108.9(15) . . ?
 O10 C29 C28 113.5(15) . . ?
 O10 C29 H29 108.6 . . ?
 C30 C29 C28 108.5(15) . . ?
 C30 C29 H29 108.6 . . ?
 C28 C29 H29 108.6 . . ?
 C26 C25 H25A 109.5 . . ?
 C26 C25 H25B 109.5 . . ?
 C26 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C5 C4 H4A 109.5 . . ?
 C5 C4 H4B 109.5 . . ?
 C5 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C11 C10 H10A 109.5 . . ?
 C11 C10 H10B 109.5 . . ?
 C11 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C7 H7A 109.5 . . ?
 C8 C7 H7B 109.5 . . ?
 C8 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 Al2 O2 Al1 -27.9(3) 7_656 . . . ?
 Pb1 Al2 O5 Al2 97.1(7) 7_656 . . 7_656 ?
 Pb1 Al2 O5 Al3 -99.3(8) 7_656 . . . ?
 Pb1 Al2 O4 C32 -174.7(10) 7_656 . . . ?
 Pb1 Al1 O2 Al2 27.4(3) 7_656 . . . ?
 Pb1 Al1 O1 C2 -164.9(12) 7_656 . . . ?
 Pb1 O12 C14 C13 30.6(16) . . . . ?
 Pb1 O12 C14 C15 -94.4(12) . . . . ?
 Pb1 O6 C8 C7 106.1(18) . . . . ?
 Pb1 O6 C8 C9 -27(2) . . . . ?
 Pb1 O4 C32 C33 -19.4(17) 7_656 . . . ?
 Pb1 O4 C32 C31 102.9(12) 7_656 . . . ?
 Pb1 O1 C2 C3 57.8(16) 7_656 . . . ?
 Pb1 O1 C2 C1 -64.7(16) 7_656 . . . ?
 Al2 O4 C32 C33 152.9(11) . . . . ?
 Al2 O4 C32 C31 -84.8(13) . . . . ?
 Al1 O16 C23 C22 148.6(9) 7_656 . . . ?
 Al1 O16 C23 C24 -87.8(11) 7_656 . . . ?
 Al1 O1 C2 C3 -141.5(13) . . . . ?
 Al1 O1 C2 C1 96.0(16) . . . . ?
 Al3 O3 C5 C4 -128.0(16) . . . . ?
 Al3 O3 C5 C6 114.5(17) . . . . ?
 Al3 O6 C8 C7 -53(2) . . . . ?
 Al3 O6 C8 C9 173.5(15) . . . . ?
 Al5 Al1 O2 Al2 -37.9(4) 7_656 . . . ?
 Al5 Al1 O1 Pb1 39.9(3) 7_656 . . 7_656 ?
 Al5 Al1 O1 C2 -124.9(10) 7_656 . . . ?
 Al5 O12 C14 C13 -121.7(11) . . . . ?
 Al5 O12 C14 C15 113.3(12) . . . . ?
 Al5 O11 C17 C18 -101.5(13) . . . . ?
 Al5 O11 C17 C16 138.0(12) . . . . ?
 Al6 Al1 O2 Al2 -128.6(3) 7_656 . . . ?
 Al6 Al1 O1 Pb1 123.5(2) 7_656 . . 7_656 ?
 Al6 Al1 O1 C2 -41.4(11) 7_656 . . . ?
 Al6 O16 C23 C22 -43.8(13) . . . . ?
 Al6 O16 C23 C24 79.8(10) . . . . ?
 Al6 O15 C20 C21 -89.3(15) . . . . ?
 Al6 O15 C20 C19 148.2(12) . . . . ?
 Al6 O14 C26 C25 -86(3) . . . . ?
 Al6 O14 C26 C27 146.2(18) . . . . ?
 Al4 O11 C17 C18 65.8(13) . . . . ?
 Al4 O11 C17 C16 -54.7(16) . . . . ?
 Al4 O9 C11 C12 -98(5) . . . . ?
 Al4 O9 C11 C10 110(5) . . . . ?
 Al4 O10 C29 C30 103.1(17) . . . . ?
 Al4 O10 C29 C28 -136.0(15) . . . . ?
 O2 Al2 O5 Al2 -136.0(4) . . . 7_656 ?
 O2 Al2 O5 Al3 27.6(8) . . . . ?
 O2 Al2 O4 Pb1 86.2(4) . . . 7_656 ?
 O2 Al2 O4 C32 -88.5(9) . . . . ?
 O2 Al1 O1 Pb1 -80.6(4) . . . 7_656 ?
 O2 Al1 O1 C2 114.5(10) . . . . ?
 O7 Al2 O2 Al1 7.4(4) 7_656 . . . ?
 O7 Al2 O5 Al2 -64.0(11) 7_656 . . 7_656 ?
 O7 Al2 O5 Al3 99.6(13) 7_656 . . . ?
 O7 Al2 O4 Pb1 6.4(3) 7_656 . . 7_656 ?
 O7 Al2 O4 C32 -168.3(9) 7_656 . . . ?
 O7 Al1 O2 Al2 -7.4(4) 7_656 . . . ?
 O7 Al1 O1 Pb1 -1.2(3) 7_656 . . 7_656 ?
 O7 Al1 O1 C2 -166.0(10) 7_656 . . . ?
 O7 Al5 O8 Al3 -15.2(5) . . . . ?
 O7 Al5 O8 Al4 170.5(4) . . . . ?
 O7 Al5 O13 Al1 11.5(4) . . . 7_656 ?
 O7 Al5 O13 Al6 168.9(17) . . . . ?
 O7 Al5 O12 Pb1 8.1(3) . . . . ?
 O7 Al5 O12 C14 166.7(8) . . . . ?
 O7 Al5 O11 Al4 -48(2) . . . . ?
 O7 Al5 O11 C17 122.3(18) . . . . ?
 O16 Al1 O2 Al2 -169.4(4) 7_656 . . . ?
 O16 Al1 O1 Pb1 167.6(3) 7_656 . . 7_656 ?
 O16 Al1 O1 C2 2.8(11) 7_656 . . . ?
 O16 Al6 O13 Al1 -3.1(4) . . . 7_656 ?
 O16 Al6 O13 Al5 -160.7(17) . . . . ?
 O16 Al6 O15 C20 -94.0(12) . . . . ?
 O16 Al6 O14 C26 146.6(17) . . . . ?
 O5 Al2 O2 Al1 170.7(4) . . . . ?
 O5 Al2 O2 Al1 88.2(5) 7_656 . . . ?
 O5 Al2 O5 Al2 -0.002(1) 7_656 . . 7_656 ?
 O5 Al2 O5 Al3 163.6(10) 7_656 . . . ?
 O5 Al2 O4 Pb1 -83.7(4) 7_656 . . 7_656 ?
 O5 Al2 O4 Pb1 -172.4(3) . . . 7_656 ?
 O5 Al2 O4 C32 101.6(9) 7_656 . . . ?
 O5 Al2 O4 C32 12.9(9) . . . . ?
 O5 Al3 O8 Al5 63.3(6) . . . . ?
 O5 Al3 O8 Al4 -125.8(8) . . . . ?
 O5 Al3 O3 C5 121.6(13) . . . . ?
 O5 Al3 O6 Pb1 -57.4(5) . . . . ?
 O5 Al3 O6 C8 102.8(12) . . . . ?
 O8 Al3 O5 Al2 -73.9(6) . . . 7_656 ?
 O8 Al3 O5 Al2 124.9(7) . . . . ?
 O8 Al3 O3 C5 4.2(14) . . . . ?
 O8 Al3 O6 Pb1 57.9(5) . . . . ?
 O8 Al3 O6 C8 -141.8(12) . . . . ?
 O8 Al5 O13 Al1 96.0(6) . . . 7_656 ?
 O8 Al5 O13 Al6 -106.6(16) . . . . ?
 O8 Al5 O12 Pb1 -83.4(4) . . . . ?
 O8 Al5 O12 C14 75.3(8) . . . . ?
 O8 Al5 O11 Al4 1.1(4) . . . . ?
 O8 Al5 O11 C17 171.7(11) . . . . ?
 O8 Al4 O11 Al5 -1.1(4) . . . . ?
 O8 Al4 O11 C17 -171.3(11) . . . . ?
 O8 Al4 O9 C11 -81(5) . . . . ?
 O8 Al4 O10 C29 -170.3(13) . . . . ?
 O13 Al1 O2 Al2 -80.6(5) 7_656 . . . ?
 O13 Al1 O1 Pb1 77.4(4) 7_656 . . 7_656 ?
 O13 Al1 O1 C2 -87.5(11) 7_656 . . . ?
 O13 Al5 O8 Al3 -96.0(7) . . . . ?
 O13 Al5 O8 Al4 89.8(6) . . . . ?
 O13 Al5 O12 Pb1 88.3(4) . . . . ?
 O13 Al5 O12 C14 -113.0(8) . . . . ?
 O13 Al5 O11 Al4 -137.9(4) . . . . ?
 O13 Al5 O11 C17 32.8(11) . . . . ?
 O13 Al6 O16 Al1 3.0(4) . . . 7_656 ?
 O13 Al6 O16 C23 -167.8(8) . . . . ?
 O13 Al6 O15 C20 173.2(11) . . . . ?
 O13 Al6 O14 C26 -119.4(17) . . . . ?
 O12 Al5 O8 Al3 72.0(6) . . . . ?
 O12 Al5 O8 Al4 -102.2(5) . . . . ?
 O12 Al5 O13 Al1 -71.9(5) . . . 7_656 ?
 O12 Al5 O13 Al6 85.5(17) . . . . ?
 O12 Al5 O11 Al4 108.3(5) . . . . ?
 O12 Al5 O11 C17 -81.0(10) . . . . ?
 O3 Al3 O5 Al2 1.1(9) . . . . ?
 O3 Al3 O5 Al2 162.3(5) . . . 7_656 ?
 O3 Al3 O8 Al5 178.7(5) . . . . ?
 O3 Al3 O8 Al4 -10.4(10) . . . . ?
 O3 Al3 O6 Pb1 -172.1(4) . . . . ?
 O3 Al3 O6 C8 -11.9(13) . . . . ?
 O6 Al3 O5 Al2 -119.9(7) . . . . ?
 O6 Al3 O5 Al2 41.2(6) . . . 7_656 ?
 O6 Al3 O8 Al5 -53.1(6) . . . . ?
 O6 Al3 O8 Al4 117.8(8) . . . . ?
 O6 Al3 O3 C5 -120.7(13) . . . . ?
 O11 Al5 O8 Al3 173.1(6) . . . . ?
 O11 Al5 O8 Al4 -1.1(4) . . . . ?
 O11 Al5 O13 Al1 -179.7(4) . . . 7_656 ?
 O11 Al5 O13 Al6 -22.2(17) . . . . ?
 O11 Al5 O12 Pb1 -167.6(3) . . . . ?
 O11 Al5 O12 C14 -9.0(9) . . . . ?
 O11 Al4 O8 Al3 -170.8(9) . . . . ?
 O11 Al4 O8 Al5 1.2(4) . . . . ?
 O11 Al4 O9 C11 14(5) . . . . ?
 O11 Al4 O10 C29 98.0(14) . . . . ?
 O4 Al2 O2 Al1 -78.4(4) . . . . ?
 O4 Al2 O5 Al2 111.9(4) . . . 7_656 ?
 O4 Al2 O5 Al3 -84.5(8) . . . . ?
 O1 Al1 O2 Al2 76.4(5) . . . . ?
 O15 Al6 O16 Al1 -105.7(5) . . . 7_656 ?
 O15 Al6 O16 C23 83.4(9) . . . . ?
 O15 Al6 O13 Al1 110.3(5) . . . 7_656 ?
 O15 Al6 O13 Al5 -47.3(18) . . . . ?
 O15 Al6 O14 C26 15.9(19) . . . . ?
 O14 Al6 O16 Al1 121.5(5) . . . 7_656 ?
 O14 Al6 O16 C23 -49.4(9) . . . . ?
 O14 Al6 O13 Al1 -111.0(5) . . . 7_656 ?
 O14 Al6 O13 Al5 91.4(17) . . . . ?
 O14 Al6 O15 C20 34.0(14) . . . . ?
 O9 Al4 O8 Al3 -57.8(11) . . . . ?
 O9 Al4 O8 Al5 114.2(6) . . . . ?
 O9 Al4 O11 Al5 -116.8(7) . . . . ?
 O9 Al4 O11 C17 73.0(12) . . . . ?
 O9 Al4 O10 C29 -35.6(16) . . . . ?
 O10 Al4 O8 Al3 76.9(9) . . . . ?
 O10 Al4 O8 Al5 -111.1(6) . . . . ?
 O10 Al4 O11 Al5 108.4(6) . . . . ?
 O10 Al4 O11 C17 -61.8(11) . . . . ?
 O10 Al4 O9 C11 147(5) . . . . ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  8.882
_oxdiff_exptl_absorpt_empirical_full_min  0.399
# start Validation Reply Form
_vrf_PLAT971_Al12Pb2
;
PROBLEM:  Check Calcd Resid. Dens.  0.87Ang From Pb1            11.57 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT972_Al12Pb2
;
PROBLEM:  Check Calcd Resid. Dens.  0.77Ang From Pb1            -4.89 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT097_Al12Pb2
;
PROBLEM:  Large Reported Max.  (Positive) Residual Density       9.84 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT342_Al12Pb2
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............      0.021 Ang.
RESPONSE: These alerts are generated because of a slight unresolved disorder 
and the quality of this crystal was not good enough. 
;
# end Validation Reply Form
