data_SAlOC-1@G1
_audit_creation_date               2024-07-30
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C216 H364 Al32 N12 O110 Pb6 S12, 3(C4 H8 O2)'
_chemical_formula_sum              'C228 H388 Al32 N12 O116 Pb6 S12'
_chemical_formula_weight           7644.70
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
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'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 '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             85
_space_group_name_H-M_alt          'P 4/n'
_space_group_name_Hall             '-P 4a'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'

_cell_length_a                     29.9874(5)
_cell_length_b                     29.9874(5)
_cell_length_c                     19.1527(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17223.0(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      11135
_cell_measurement_temperature      99.97(10)
_cell_measurement_theta_max        56.1000
_cell_measurement_theta_min        2.0100
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.306
_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              brown
_exptl_crystal_density_diffrn      1.474
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7736
_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    0.0745
_diffrn_reflns_av_unetI/netI       0.0685
_diffrn_reflns_Laue_measured_fraction_full  0.983
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         34
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         35
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              48533
_diffrn_reflns_point_group_measured_fraction_full  0.983
_diffrn_reflns_point_group_measured_fraction_max  0.983
_diffrn_reflns_theta_full          52.046
_diffrn_reflns_theta_max           52.046
_diffrn_reflns_theta_min           1.811
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.97(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.983
_diffrn_measured_fraction_theta_max  0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -7.00  33.00   0.50    0.16    --   -1.25 -99.00 -60.00   80
  2  ω     -4.00  36.00   0.50    0.16    --   -1.25 -99.00 150.00   80
  3  ω   -112.00 -86.00   0.50    1.00    --  -77.92-116.00  24.00   52
  4  ω   -131.00-105.00   0.50    1.00    --  -77.92 -99.00 -90.00   52
  5  ω   -133.00-107.00   0.50    1.00    --  -77.92 -99.00-120.00   52
  6  ω    -69.00  -3.00   0.50    1.00    --  -77.92  38.00  60.00  132
  7  ω   -117.00 -25.00   0.50    1.00    --  -77.92 134.00-167.00  184
  8  ω     19.00  45.00   0.50    0.16    --   -1.25  57.00-180.00   52
  9  ω     80.00 146.00   0.50    1.00    --   75.42 125.00 -30.00  132
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0160889000
_diffrn_orient_matrix_UB_12        0.0023145000
_diffrn_orient_matrix_UB_13        0.0651638000
_diffrn_orient_matrix_UB_21        0.0411301000
_diffrn_orient_matrix_UB_22        0.0063763000
_diffrn_orient_matrix_UB_23        -0.0253814000
_diffrn_orient_matrix_UB_31        -0.0068020000
_diffrn_orient_matrix_UB_32        0.0441066000
_diffrn_orient_matrix_UB_33        0.0002869000
_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                  7541
_reflns_number_total               14441
_reflns_odcompleteness_completeness  98.25
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (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           1.716
_refine_diff_density_min           -0.611
_refine_diff_density_rms           0.149
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       916
_refine_ls_number_reflns           14441
_refine_ls_number_restraints       500
_refine_ls_R_factor_all            0.2059
_refine_ls_R_factor_gt             0.1275
_refine_ls_restrained_S_all        1.038
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0981P)²+335.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2844
_refine_ls_wR_factor_ref           0.3416
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C35
 1.5 with sigma of 0.02
 C20-C19
 1.5 with sigma of 0.02
 N1-C18
 1.49 with sigma of 0.02
 C17-C16
 1.5 with sigma of 0.02
 C18-C19
 1.5 with sigma of 0.02
 C33-C31
 1.5 with sigma of 0.02
 C18-S1
 2.66 with sigma of 0.02
 N1-C17
 1.49 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 S1-C17
 2.66 with sigma of 0.02
 C33-C34
 1.5 with sigma of 0.02
 C30-C29
 1.5 with sigma of 0.02
 C28-C29
 1.5 with sigma of 0.02
 N3-C57
 1.49 with sigma of 0.02
 C57-C56
 1.5 with sigma of 0.02
 C55-C57
 2.5 with sigma of 0.02
 C55-C56
 1.5 with sigma of 0.02
 O2-C3 = O2-C2 = O1-C1 = O1-C4
 1.35 with sigma of 0.01
 C2-C1 = C4-C3
 1.5 with sigma of 0.01
 O9-O10
 2.48 with sigma of 0.02
 S1-O9
 1.44 with sigma of 0.02
 S1-O10
 1.44 with sigma of 0.02
 N3-C58
 1.5 with sigma of 0.02
 C59-C58
 1.5 with sigma of 0.02
 C59-C60
 1.5 with sigma of 0.02
 N1-O10
 2.45 with sigma of 0.02
 C58-C60
 2.5 with sigma of 0.02
 O9-N1
 2.45 with sigma of 0.02
 C18-C20
 2.4 with sigma of 0.02
3. Rigid bond restraints
 C55, C56, C57, C58, C59, C60, C16, C17, C18, C19, C20, C15, C35, C33, C34,
 C31, C30, C29, C28, C7, C6, C5, C13, C12, C11, C44, C40, C41, C38, C37, C2, C3,
  C4, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3, S1, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O23, O24, O1, O2, O9, O10, O25, O26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C16 \\sim C17 \\sim
C18 \\sim C19 \\sim C20 \\sim C15 \\sim C35 \\sim C33 \\sim C34 \\sim C31 \\sim
C30 \\sim C29 \\sim C28 \\sim C7 \\sim C6 \\sim C5 \\sim C13 \\sim C12 \\sim
C11 \\sim C44 \\sim C40 \\sim C41 \\sim C38 \\sim C37 \\sim C2 \\sim C3 \\sim
C4 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S3 \\sim S1 \\sim S2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N3 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O23 \\sim O24 \\sim O1 \\sim O2 \\sim O9 \\sim O10 \\sim O25 \\sim O26: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(S1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O26)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O1, O2, O9, O10, S1, N1, C15, C16, C17, C18, C19, C20, C28, C29, C30, N2, C31,
  C33, C34, C35, O25, O26, C55, C56, C57, N3, C58, C59, C60, C7, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: C1(0.75) H1A(0.75) H1B(0.75) C2(0.75) H2A(0.75) H2B(0.75) O2(0.75)
 C3(0.75) H3A(0.75) H3B(0.75) O1(0.75) C4(0.75) H4A(0.75) H4B(0.75) H33C(0.5)
 H33D(0.5) H33A(0.5) H33B(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5)
7.a Riding coordinates:
 O19(H19), O5(H5), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C35(H35A,H35B,H35C),
 C17(H17A,H17B), C18(H18A,H18B), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
7.b Ternary CH refined with riding coordinates:
 C39(H39), C46(H46), C43(H43), C36(H36), C6(H6)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C31(H31A,H31B), C3(H3A,H3B), C4(H4A,H4B), C33(H33C,
 H33D), C33(H33A,H33B), C30(H30A,H30B), C29(H29A,H29B), C57(H57A,H57B),
 C56(H56A,H56B), C16(H16A,H16B), C19(H19A,H19B), C59(H59A,H59B), C58(H58A,H58B)
7.d Aromatic/amide H refined with riding coordinates:
 C53(H53), C51(H51), C50(H50), C54(H54), C14(H14), C13(H13), C11(H11),
 C10(H10), C26(H26), C27(H27), C23(H23), C24(H24)
7.e Fitted hexagon refined as free rotating group:
 C53(C52,C51,C50,C49,C54), C9(C14,C13,C12,C11,C10), C25(C26,C27,C22,C23,C24)
7.f Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C45(H45A,H45B,
 H45C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C44(H44A,
 H44B,H44C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C55(H55A,H55B,H55C),
 C60(H60A,H60B,H60C)
;
_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
 Pb32 Pb 0.30890(3) 0.47630(3) 0.37632(5) 0.0948(4) Uani 1 1 d . . . . .
 Pb3 Pb 0.250000 0.250000 0.01077(10) 0.1041(6) Uani 1 4 d S T P . .
 Pb1 Pb 0.250000 0.250000 0.76071(11) 0.1263(8) Uani 1 4 d S T P . .
 Al5 Al 0.34326(18) 0.37183(19) 0.3857(3) 0.0853(16) Uani 1 1 d . . . . .
 Al6 Al 0.35509(19) 0.31245(19) 0.2462(3) 0.0861(16) Uani 1 1 d . . . . .
 Al4 Al 0.40212(18) 0.27386(18) 0.3856(3) 0.0832(16) Uani 1 1 d . . . . .
 Al7 Al 0.39083(18) 0.21421(19) 0.2748(3) 0.0854(16) Uani 1 1 d . . . . .
 Al8 Al 0.3148(2) 0.23360(19) 0.1528(3) 0.0861(16) Uani 1 1 d . . . . .
 Al2 Al 0.3672(2) 0.2201(2) 0.5252(4) 0.0921(18) Uani 1 1 d . . . . .
 Al1 Al 0.3242(2) 0.1246(2) 0.4977(4) 0.0976(19) Uani 1 1 d . . . . .
 Al3 Al 0.3066(2) 0.2838(2) 0.6187(4) 0.105(2) Uani 1 1 d . . . . .
 S2 S 0.4103(3) -0.1369(2) 0.5964(6) 0.149(3) Uani 1 1 d . . . . .
 S3 S 0.5727(3) 0.4356(4) 0.0411(7) 0.176(4) Uani 1 1 d . . . . .
 O16 O 0.3305(4) 0.3537(3) 0.2968(6) 0.078(3) Uani 1 1 d . . . . .
 O21 O 0.3973(4) 0.3363(4) 0.1941(7) 0.086(3) Uani 1 1 d . . . . .
 O27 O 0.250000 0.250000 0.1280(13) 0.086(7) Uani 1 4 d S T P . .
 O11 O 0.3796(4) 0.2665(4) 0.4741(7) 0.088(4) Uani 1 1 d . . . . .
 O0I O 0.3516(4) 0.0733(4) 0.5273(9) 0.102(4) Uani 1 1 d . . . . .
 O3 O 0.250000 0.250000 0.6442(15) 0.101(8) Uani 1 4 d S T P . .
 O15 O 0.2895(4) 0.4041(4) 0.3711(7) 0.083(3) Uani 1 1 d . . . . .
 O13 O 0.3892(3) 0.3329(4) 0.4013(7) 0.082(3) Uani 1 1 d . . . . .
 O20 O 0.3140(4) 0.2884(4) 0.1904(7) 0.085(3) Uani 1 1 d . . . . .
 O19 O 0.3709(4) 0.2187(4) 0.1836(7) 0.089(4) Uani 1 1 d . . . . .
 H19 H 0.384615 0.195709 0.167833 0.107 Uiso 1 1 d R U . . .
 O0O O 0.3560(4) 0.1734(4) 0.4749(7) 0.088(4) Uani 1 1 d . . . . .
 O14 O 0.3710(4) 0.4246(4) 0.3844(7) 0.086(4) Uani 1 1 d . . . . .
 O6 O 0.3214(4) 0.2319(4) 0.5789(7) 0.096(4) Uani 1 1 d . . . . .
 O17 O 0.3798(3) 0.2714(4) 0.2958(6) 0.078(3) Uani 1 1 d . . . . .
 O18 O 0.4478(4) 0.1992(4) 0.2570(8) 0.091(4) Uani 1 1 d . . . . .
 O5 O 0.3555(5) 0.3121(4) 0.5887(7) 0.103(4) Uani 1 1 d . . . . .
 H5 H 0.379871 0.324762 0.607177 0.123 Uiso 1 1 d R U . . .
 O22 O 0.3617(5) 0.3870(5) 0.1292(8) 0.106(4) Uani 1 1 d . . . . .
 O28 O 0.3228(5) 0.2323(4) 0.0614(7) 0.099(4) Uani 1 1 d . . . . .
 O12 O 0.4614(4) 0.2725(4) 0.3851(7) 0.099(4) Uani 1 1 d . . . . .
 O8 O 0.4668(5) 0.1984(5) 0.5143(11) 0.114(5) Uani 1 1 d . . . . .
 O7 O 0.4105(6) 0.2132(5) 0.5858(9) 0.118(5) Uani 1 1 d . . . . .
 O4 O 0.3147(5) 0.2879(6) 0.7098(8) 0.121(5) Uani 1 1 d . . . . .
 C48 C 0.3954(9) 0.3690(7) 0.1497(11) 0.093(6) Uani 1 1 d . . . . .
 O26 O 0.4377(7) -0.1466(6) 0.5347(11) 0.154(7) Uani 1 1 d . U . . .
 O013 O 0.3463(7) 0.0747(7) 0.6437(11) 0.162(8) Uani 1 1 d . . . . .
 C39 C 0.4923(6) 0.3079(7) 0.3969(15) 0.108(8) Uani 1 1 d . . . . .
 H39 H 0.478111 0.329390 0.429997 0.130 Uiso 1 1 calc R U . . .
 O25 O 0.4263(7) -0.1472(7) 0.6635(12) 0.173(8) Uani 1 1 d . U . . .
 C46 C 0.3637(8) 0.2313(8) 0.0236(14) 0.112(7) Uani 1 1 d . . . . .
 H46 H 0.382660 0.207509 0.044844 0.134 Uiso 1 1 calc R U . . .
 C43 C 0.4737(8) 0.1980(9) 0.1944(14) 0.115(8) Uani 1 1 d . . . . .
 H43 H 0.452775 0.199310 0.153726 0.138 Uiso 1 1 calc R U . . .
 C8 C 0.4528(11) 0.2110(7) 0.5704(14) 0.106(8) Uani 1 1 d . . . . .
 C21 C 0.3570(9) 0.0542(9) 0.5884(16) 0.117(9) Uani 1 1 d . . . . .
 O24 O 0.5665(8) 0.4820(8) 0.0245(16) 0.223(12) Uani 1 1 d . . . . .
 C36 C 0.4165(8) 0.4335(7) 0.3850(14) 0.110(8) Uani 1 1 d . . . . .
 H36 H 0.431835 0.405675 0.400984 0.132 Uiso 1 1 calc R U . . .
 C47 C 0.3889(8) 0.2746(8) 0.0302(15) 0.137(10) Uani 1 1 d . . . . .
 H47A H 0.372698 0.298220 0.005556 0.206 Uiso 1 1 calc R U . . .
 H47B H 0.418646 0.271206 0.009719 0.206 Uiso 1 1 calc R U . . .
 H47C H 0.391712 0.282505 0.079650 0.206 Uiso 1 1 calc R U . . .
 C53 C 0.5189(4) 0.3791(7) 0.1153(10) 0.136(10) Uani 1 1 d G . . . .
 H53 H 0.545732 0.363807 0.126433 0.163 Uiso 1 1 calc R U . . .
 C52 C 0.5204(5) 0.4172(7) 0.0740(10) 0.144(11) Uani 1 1 d G . . . .
 C51 C 0.4812(7) 0.4397(5) 0.0576(10) 0.158(13) Uani 1 1 d G . . . .
 H51 H 0.482120 0.465692 0.029408 0.190 Uiso 1 1 calc R U . . .
 C50 C 0.4405(5) 0.4240(6) 0.0826(10) 0.140(10) Uani 1 1 d G . . . .
 H50 H 0.413757 0.439351 0.071472 0.168 Uiso 1 1 calc R U . . .
 C49 C 0.4391(4) 0.3859(6) 0.1239(9) 0.105(7) Uani 1 1 d G . . . .
 C54 C 0.4783(5) 0.3635(5) 0.1403(9) 0.134(9) Uani 1 1 d G . . . .
 H54 H 0.477369 0.337465 0.168498 0.161 Uiso 1 1 calc R U . . .
 C9 C 0.4832(7) 0.2253(6) 0.6242(10) 0.122(8) Uani 1 1 d G . . . .
 C14 C 0.4657(6) 0.2432(6) 0.6853(12) 0.152(11) Uani 1 1 d G . . . .
 H14 H 0.434347 0.245520 0.691134 0.182 Uiso 1 1 calc R U . . .
 C13 C 0.4942(9) 0.2577(6) 0.7379(10) 0.204(12) Uani 1 1 d G U . . .
 H13 H 0.482260 0.269962 0.779648 0.245 Uiso 1 1 calc R U . . .
 C12 C 0.5401(8) 0.2544(7) 0.7293(11) 0.202(12) Uani 1 1 d G U . . .
 C11 C 0.5575(6) 0.2365(7) 0.6682(12) 0.201(12) Uani 1 1 d G U . . .
 H11 H 0.588910 0.234166 0.662360 0.242 Uiso 1 1 calc R U . . .
 C10 C 0.5291(7) 0.2220(7) 0.6156(9) 0.158(12) Uani 1 1 d G . . . .
 H10 H 0.540998 0.209724 0.573844 0.189 Uiso 1 1 calc R U . . .
 C25 C 0.3978(5) -0.0802(4) 0.5934(12) 0.136(10) Uani 1 1 d G . . . .
 C26 C 0.4029(5) -0.0551(6) 0.5329(10) 0.131(9) Uani 1 1 d G . . . .
 H26 H 0.415080 -0.068440 0.492080 0.157 Uiso 1 1 calc R U . . .
 C27 C 0.3902(5) -0.0106(6) 0.5320(9) 0.117(8) Uani 1 1 d G . . . .
 H27 H 0.393647 0.006586 0.490702 0.140 Uiso 1 1 calc R U . . .
 C22 C 0.3724(5) 0.0089(4) 0.5917(11) 0.116(8) Uani 1 1 d G . . . .
 C23 C 0.3673(5) -0.0162(6) 0.6522(9) 0.140(10) Uani 1 1 d G . . . .
 H23 H 0.355125 -0.002903 0.692994 0.167 Uiso 1 1 calc R U . . .
 C24 C 0.3800(6) -0.0608(6) 0.6530(9) 0.135(10) Uani 1 1 d G . . . .
 H24 H 0.376558 -0.077929 0.694373 0.163 Uiso 1 1 calc R U . . .
 N2 N 0.3619(12) -0.1628(11) 0.587(2) 0.206(11) Uani 1 1 d . U . . .
 C41 C 0.5033(12) 0.3327(11) 0.3318(19) 0.204(17) Uani 1 1 d . . . . .
 H41A H 0.507791 0.311532 0.293428 0.306 Uiso 1 1 calc R U . . .
 H41B H 0.530700 0.349991 0.338918 0.306 Uiso 1 1 calc R U . . .
 H41C H 0.478786 0.352958 0.320121 0.306 Uiso 1 1 calc R U . . .
 C1 C 0.4432(12) 0.5470(11) 0.640(2) 0.147(11) Uani 0.75 1 d D U P . .
 H1A H 0.472404 0.561265 0.631408 0.176 Uiso 0.75 1 calc R U P . .
 H1B H 0.419686 0.563266 0.614415 0.176 Uiso 0.75 1 calc R U P . .
 C2 C 0.4439(12) 0.4986(11) 0.621(2) 0.153(11) Uani 0.75 1 d D U P . .
 H2A H 0.451091 0.494853 0.571000 0.184 Uiso 0.75 1 calc R U P . .
 H2B H 0.466374 0.482449 0.649163 0.184 Uiso 0.75 1 calc R U P . .
 C31 C 0.3365(17) -0.1644(15) 0.650(3) 0.257(13) Uani 1 1 d D U . . .
 H31A H 0.311694 -0.142595 0.648292 0.308 Uiso 1 1 calc R U . . .
 H31B H 0.355729 -0.156854 0.690526 0.308 Uiso 1 1 calc R U . . .
 C40 C 0.5328(9) 0.2890(9) 0.432(2) 0.192(16) Uani 1 1 d . . . . .
 H40A H 0.523712 0.271807 0.473177 0.289 Uiso 1 1 calc R U . . .
 H40B H 0.552518 0.313386 0.446542 0.289 Uiso 1 1 calc R U . . .
 H40C H 0.548733 0.269459 0.399464 0.289 Uiso 1 1 calc R U . . .
 O2 O 0.4023(13) 0.4831(17) 0.635(2) 0.29(2) Uani 0.75 1 d D U P . .
 N3 N 0.5795(10) 0.4122(11) -0.0319(18) 0.188(10) Uani 1 1 d D U . . .
 C45 C 0.3570(10) 0.2196(10) -0.0486(18) 0.167(12) Uani 1 1 d . . . . .
 H45A H 0.338909 0.192419 -0.051445 0.250 Uiso 1 1 calc R U . . .
 H45B H 0.385950 0.214343 -0.070908 0.250 Uiso 1 1 calc R U . . .
 H45C H 0.341577 0.243971 -0.072639 0.250 Uiso 1 1 calc R U . . .
 C3 C 0.3875(14) 0.4871(15) 0.701(3) 0.212(17) Uani 0.75 1 d D U P . .
 H3A H 0.406785 0.470468 0.734093 0.254 Uiso 0.75 1 calc R U P . .
 H3B H 0.356488 0.476147 0.705653 0.254 Uiso 0.75 1 calc R U P . .
 C38 C 0.4323(10) 0.4427(19) 0.315(2) 0.29(3) Uani 1 1 d . . . . .
 H38A H 0.406704 0.445350 0.282948 0.430 Uiso 1 1 calc R U . . .
 H38B H 0.451614 0.418376 0.298878 0.430 Uiso 1 1 calc R U . . .
 H38C H 0.449120 0.470755 0.314398 0.430 Uiso 1 1 calc R U . . .
 C6 C 0.343(2) 0.316(2) 0.746(3) 0.285(16) Uani 1 1 d . U . . .
 H6 H 0.372799 0.314456 0.722390 0.342 Uiso 1 1 calc R U . . .
 C42 C 0.5002(10) 0.1588(13) 0.1877(19) 0.204(17) Uani 1 1 d . . . . .
 H42A H 0.528569 0.163123 0.212285 0.307 Uiso 1 1 calc R U . . .
 H42B H 0.506050 0.152992 0.138210 0.307 Uiso 1 1 calc R U . . .
 H42C H 0.484314 0.133419 0.208098 0.307 Uiso 1 1 calc R U . . .
 O1 O 0.4340(13) 0.5449(16) 0.709(2) 0.28(2) Uani 0.75 1 d D U P . .
 C37 C 0.4258(10) 0.4662(13) 0.434(3) 0.24(2) Uani 1 1 d . . . . .
 H37A H 0.457984 0.467332 0.442209 0.361 Uiso 1 1 calc R U . . .
 H37B H 0.410258 0.459417 0.477482 0.361 Uiso 1 1 calc R U . . .
 H37C H 0.415639 0.495180 0.416039 0.361 Uiso 1 1 calc R U . . .
 C44 C 0.5024(14) 0.2393(13) 0.193(2) 0.24(2) Uani 1 1 d . . . . .
 H44A H 0.483435 0.265826 0.195409 0.357 Uiso 1 1 calc R U . . .
 H44B H 0.519727 0.239878 0.149556 0.357 Uiso 1 1 calc R U . . .
 H44C H 0.522790 0.238919 0.232961 0.357 Uiso 1 1 calc R U . . .
 C4 C 0.3900(13) 0.5363(14) 0.714(3) 0.215(17) Uani 0.75 1 d D U P . .
 H4A H 0.372844 0.553159 0.678996 0.258 Uiso 0.75 1 calc R U P . .
 H4B H 0.378637 0.543863 0.761450 0.258 Uiso 0.75 1 calc R U P . .
 O23 O 0.6058(7) 0.4204(8) 0.0836(15) 0.186(9) Uani 1 1 d . . . . .
 C33 C 0.3181(18) -0.2116(16) 0.658(3) 0.260(13) Uani 1 1 d D U . . .
 H33C H 0.298621 -0.219082 0.618032 0.312 Uiso 0.5 1 calc R U P A 2
 H33D H 0.342841 -0.233441 0.659847 0.312 Uiso 0.5 1 calc R U P A 2
 H33A H 0.291225 -0.211721 0.687977 0.312 Uiso 0.5 1 calc R U P B 1
 H33B H 0.310364 -0.224305 0.611920 0.312 Uiso 0.5 1 calc R U P B 1
 C30 C 0.3431(19) -0.1611(17) 0.520(3) 0.293(15) Uani 1 1 d D U . . .
 H30A H 0.356187 -0.135383 0.494860 0.351 Uiso 1 1 calc R U . . .
 H30B H 0.310780 -0.155367 0.525009 0.351 Uiso 1 1 calc R U . . .
 C7 C 0.3506(18) 0.2990(18) 0.818(3) 0.289(17) Uani 1 1 d . U . . .
 H7A H 0.322219 0.298858 0.843397 0.434 Uiso 1 1 d R U . . .
 H7B H 0.371939 0.318228 0.842317 0.434 Uiso 1 1 d R U . . .
 H7C H 0.362419 0.268548 0.815657 0.434 Uiso 1 1 d R U . . .
 C5 C 0.3304(18) 0.3658(18) 0.746(3) 0.290(16) Uani 1 1 d . U . . .
 H5A H 0.311871 0.373765 0.705349 0.435 Uiso 1 1 d R U . . .
 H5B H 0.357971 0.383365 0.744669 0.435 Uiso 1 1 d R U . . .
 H5C H 0.314061 0.372175 0.788799 0.435 Uiso 1 1 d R U . . .
 C29 C 0.3492(19) -0.2019(18) 0.476(3) 0.297(15) Uani 1 1 d D U . . .
 H29A H 0.333472 -0.227258 0.498247 0.357 Uiso 1 1 calc R U . . .
 H29B H 0.381300 -0.209459 0.473873 0.357 Uiso 1 1 calc R U . . .
 C28 C 0.3318(19) -0.1961(19) 0.403(3) 0.307(16) Uani 1 1 d D U . . .
 H28A H 0.302244 -0.182220 0.404687 0.461 Uiso 1 1 calc R U . . .
 H28B H 0.329689 -0.225229 0.380180 0.461 Uiso 1 1 calc R U . . .
 H28C H 0.352221 -0.176907 0.376591 0.461 Uiso 1 1 calc R U . . .
 C35 C 0.292(3) -0.212(3) 0.725(4) 0.263(16) Uani 0.5 1 d D U P C 2
 H35A H 0.259517 -0.211824 0.718146 0.394 Uiso 0.5 1 d R U P C 2
 H35B H 0.300977 -0.186234 0.752286 0.394 Uiso 0.5 1 d R U P C 2
 H35C H 0.299977 -0.239584 0.750986 0.394 Uiso 0.5 1 d R U P C 2
 C34 C 0.355(2) -0.238(3) 0.692(5) 0.260(16) Uani 0.5 1 d D U P C 1
 H34A H 0.349329 -0.269584 0.686982 0.390 Uiso 0.5 1 calc R U P C 1
 H34B H 0.357334 -0.229716 0.741095 0.390 Uiso 0.5 1 calc R U P C 1
 H34C H 0.383569 -0.230418 0.668341 0.390 Uiso 0.5 1 calc R U P C 1
 S1 S 0.5756(6) 0.2747(6) 0.7989(9) 0.265(7) Uani 1 1 d D U . . .
 C57 C 0.5956(15) 0.3654(13) -0.031(3) 0.286(14) Uani 1 1 d D U . . .
 H57A H 0.572742 0.344576 -0.049058 0.343 Uiso 1 1 calc R U . . .
 H57B H 0.604476 0.356078 0.016684 0.343 Uiso 1 1 calc R U . . .
 C56 C 0.6354(17) 0.3684(15) -0.079(3) 0.291(14) Uani 1 1 d D U . . .
 H56A H 0.624870 0.371830 -0.127947 0.350 Uiso 1 1 calc R U . . .
 H56B H 0.653319 0.394946 -0.067101 0.350 Uiso 1 1 calc R U . . .
 C55 C 0.6639(15) 0.3274(17) -0.074(3) 0.308(16) Uani 1 1 d D U . . .
 H55A H 0.646841 0.301333 -0.089148 0.462 Uiso 1 1 calc R U . . .
 H55B H 0.673386 0.323278 -0.025322 0.462 Uiso 1 1 calc R U . . .
 H55C H 0.690290 0.330899 -0.103673 0.462 Uiso 1 1 calc R U . . .
 N1 N 0.5830(10) 0.2294(8) 0.8543(15) 0.216(11) Uani 1 1 d D U . . .
 O9 O 0.6151(8) 0.2745(9) 0.7621(11) 0.227(11) Uani 1 1 d D U . . .
 O10 O 0.5498(9) 0.3037(9) 0.8345(16) 0.271(15) Uani 1 1 d D U . . .
 C17 C 0.6130(16) 0.1962(11) 0.822(2) 0.295(15) Uani 1 1 d D U . . .
 H17A H 0.616807 0.204588 0.772142 0.353 Uiso 1 1 d R U . . .
 H17B H 0.591657 0.171798 0.822792 0.353 Uiso 1 1 d R U . . .
 C18 C 0.5415(14) 0.2199(16) 0.893(2) 0.311(16) Uani 1 1 d D U . . .
 H18A H 0.519388 0.243072 0.880508 0.374 Uiso 1 1 d R U . . .
 H18B H 0.537608 0.191322 0.866938 0.374 Uiso 1 1 d R U . . .
 C16 C 0.6583(17) 0.1896(17) 0.854(3) 0.300(15) Uani 1 1 d D U . . .
 H16A H 0.656535 0.189491 0.905364 0.360 Uiso 1 1 calc R U . . .
 H16B H 0.679122 0.213448 0.838866 0.360 Uiso 1 1 calc R U . . .
 C15 C 0.6732(18) 0.1448(17) 0.827(3) 0.306(16) Uani 1 1 d D U . . .
 H15A H 0.650434 0.132018 0.795892 0.460 Uiso 1 1 d R U . . .
 H15B H 0.678014 0.124968 0.866562 0.460 Uiso 1 1 d R U . . .
 H15C H 0.701214 0.148158 0.800652 0.460 Uiso 1 1 d R U . . .
 C19 C 0.5391(15) 0.2159(19) 0.971(2) 0.315(16) Uani 1 1 d D U . . .
 H19A H 0.538950 0.245618 0.993034 0.378 Uiso 1 1 calc R U . . .
 H19B H 0.564690 0.198499 0.988972 0.378 Uiso 1 1 calc R U . . .
 C20 C 0.4951(17) 0.1914(18) 0.983(2) 0.320(17) Uani 1 1 d D U . . .
 H20A H 0.480810 0.209091 1.018914 0.479 Uiso 1 1 d R U . . .
 H20B H 0.495800 0.159661 0.990273 0.479 Uiso 1 1 d R U . . .
 H20C H 0.476340 0.197911 0.943084 0.479 Uiso 1 1 d R U . . .
 C59 C 0.5642(13) 0.4462(19) -0.143(3) 0.314(16) Uani 1 1 d D U . . .
 H59A H 0.587924 0.431646 -0.170793 0.377 Uiso 1 1 calc R U . . .
 H59B H 0.577631 0.472142 -0.118740 0.377 Uiso 1 1 calc R U . . .
 C58 C 0.5470(17) 0.4143(19) -0.090(2) 0.312(16) Uani 1 1 d D U . . .
 H58A H 0.517561 0.424257 -0.072914 0.374 Uiso 1 1 calc R U . . .
 H58B H 0.543412 0.384369 -0.111568 0.374 Uiso 1 1 calc R U . . .
 C60 C 0.5275(18) 0.4625(17) -0.192(2) 0.321(17) Uani 1 1 d D U . . .
 H60A H 0.512212 0.436760 -0.212344 0.481 Uiso 1 1 calc R U . . .
 H60B H 0.540616 0.480678 -0.228948 0.481 Uiso 1 1 calc R U . . .
 H60C H 0.506038 0.480432 -0.165303 0.481 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
 Pb32 Al4 3.337(5) 3 ?
 Pb32 Al7 3.291(6) 3 ?
 Pb32 O15 2.244(11) . ?
 Pb32 O14 2.428(12) . ?
 Pb32 O18 2.452(14) 3 ?
 Pb32 O12 2.487(12) 3 ?
 Pb32 O8 2.67(2) 3 ?
 Pb3 O27 2.24(2) . ?
 Pb3 O28 2.447(14) . ?
 Pb3 O28 2.447(14) 4 ?
 Pb3 O28 2.447(14) 3 ?
 Pb3 O28 2.447(14) 2 ?
 Pb1 O3 2.23(3) . ?
 Pb1 O4 2.450(16) . ?
 Pb1 O4 2.450(16) 4 ?
 Pb1 O4 2.450(16) 2 ?
 Pb1 O4 2.450(16) 3 ?
 Al5 Al7 2.795(8) 3 ?
 Al5 Al1 2.751(9) 3 ?
 Al5 O16 1.828(13) . ?
 Al5 O15 1.900(12) . ?
 Al5 O13 1.831(12) . ?
 Al5 O0O 1.841(15) 3 ?
 Al5 O14 1.787(12) . ?
 Al6 O16 1.734(13) . ?
 Al6 O21 1.764(14) . ?
 Al6 O20 1.786(14) . ?
 Al6 O17 1.722(13) . ?
 Al4 Al1 2.745(9) 3 ?
 Al4 O11 1.838(15) . ?
 Al4 O15 1.922(12) 4 ?
 Al4 O13 1.836(12) . ?
 Al4 O17 1.847(13) . ?
 Al4 O12 1.777(14) . ?
 Al7 O16 1.795(13) 4 ?
 Al7 O15 1.891(14) 4 ?
 Al7 O19 1.851(15) . ?
 Al7 O17 1.793(13) . ?
 Al7 O18 1.798(13) . ?
 Al8 Al8 2.836(8) 3 ?
 Al8 Al8 2.836(8) 4 ?
 Al8 O27 2.061(8) . ?
 Al8 O20 1.784(13) 4 ?
 Al8 O20 1.793(13) . ?
 Al8 O19 1.837(13) . ?
 Al8 O28 1.767(15) . ?
 Al2 O11 1.741(14) . ?
 Al2 O0O 1.732(14) . ?
 Al2 O6 1.752(15) . ?
 Al2 O7 1.754(18) . ?
 Al1 O11 1.794(13) 4 ?
 Al1 O0I 1.835(15) . ?
 Al1 O13 1.911(15) 4 ?
 Al1 O0O 1.801(13) . ?
 Al1 O5 1.877(16) 4 ?
 Al3 Al3 2.796(10) 3 ?
 Al3 Al3 2.796(10) 4 ?
 Al3 O3 2.037(10) . ?
 Al3 O6 1.786(15) 3 ?
 Al3 O6 1.788(15) . ?
 Al3 O5 1.788(16) . ?
 Al3 O4 1.767(17) . ?
 S2 O26 1.47(2) . ?
 S2 O25 1.41(2) . ?
 S2 C25 1.741(13) . ?
 S2 N2 1.66(4) . ?
 S3 O24 1.44(2) . ?
 S3 C52 1.780(13) . ?
 S3 N3 1.58(3) . ?
 S3 O23 1.36(2) . ?
 O21 C48 1.30(2) . ?
 O0I C21 1.31(3) . ?
 O19 H19 0.8569 . ?
 O14 C36 1.39(2) . ?
 O18 C43 1.43(3) . ?
 O5 H5 0.8968 . ?
 O22 C48 1.21(2) . ?
 O28 C46 1.43(2) . ?
 O12 C39 1.43(2) . ?
 O8 C8 1.21(3) . ?
 O7 C8 1.30(3) . ?
 O4 C6 1.40(6) . ?
 C48 C49 1.49(2) . ?
 O013 C21 1.27(3) . ?
 C39 H39 1.0000 . ?
 C39 C41 1.49(4) . ?
 C39 C40 1.50(3) . ?
 C46 H46 1.0000 . ?
 C46 C47 1.51(3) . ?
 C46 C45 1.44(3) . ?
 C43 H43 1.0000 . ?
 C43 C42 1.43(3) . ?
 C43 C44 1.51(4) . ?
 C8 C9 1.44(2) . ?
 C21 C22 1.43(3) . ?
 C36 H36 1.0000 . ?
 C36 C38 1.46(4) . ?
 C36 C37 1.38(4) . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C53 H53 0.9500 . ?
 C53 C52 1.3900 . ?
 C53 C54 1.3900 . ?
 C52 C51 1.3900 . ?
 C51 H51 0.9500 . ?
 C51 C50 1.3900 . ?
 C50 H50 0.9500 . ?
 C50 C49 1.3900 . ?
 C49 C54 1.3900 . ?
 C54 H54 0.9500 . ?
 C9 C14 1.3900 . ?
 C9 C10 1.3900 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 C11 1.3900 . ?
 C12 S1 1.81(2) . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 C10 H10 0.9500 . ?
 C25 C26 1.3900 . ?
 C25 C24 1.3900 . ?
 C26 H26 0.9500 . ?
 C26 C27 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C22 1.3900 . ?
 C22 C23 1.3900 . ?
 C23 H23 0.9500 . ?
 C23 C24 1.3900 . ?
 C24 H24 0.9500 . ?
 N2 C31 1.44(5) . ?
 N2 C30 1.39(5) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.495(10) . ?
 C1 O1 1.350(10) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 O2 1.356(10) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C33 1.526(19) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 O2 C3 1.350(10) . ?
 N3 C57 1.485(19) . ?
 N3 C58 1.485(19) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.498(10) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C6 H6 1.0000 . ?
 C6 C7 1.48(6) . ?
 C6 C5 1.53(6) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 O1 C4 1.349(10) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C33 H33C 0.9900 . ?
 C33 H33D 0.9900 . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C35 1.51(2) . ?
 C33 C34 1.50(2) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C29 1.50(2) . ?
 C7 H7A 0.9799 . ?
 C7 H7B 0.9801 . ?
 C7 H7C 0.9802 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9801 . ?
 C5 H5C 0.9800 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C28 1.50(2) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C35 H35A 0.9801 . ?
 C35 H35B 0.9802 . ?
 C35 H35C 0.9798 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 S1 N1 1.74(3) . ?
 S1 O9 1.379(15) . ?
 S1 O10 1.348(16) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C56 1.51(2) . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 C55 1.501(19) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 N1 C17 1.481(19) . ?
 N1 C18 1.475(19) . ?
 C17 H17A 0.9899 . ?
 C17 H17B 0.9710 . ?
 C17 C16 1.51(2) . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9968 . ?
 C18 C19 1.50(2) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C15 1.51(2) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9802 . ?
 C15 H15C 0.9799 . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.53(2) . ?
 C20 H20A 0.9636 . ?
 C20 H20B 0.9597 . ?
 C20 H20C 0.9768 . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C58 1.48(2) . ?
 C59 C60 1.52(2) . ?
 C58 H58A 0.9900 . ?
 C58 H58B 0.9900 . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 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
 Al7 Pb32 Al4 49.90(15) 3 3 ?
 O15 Pb32 Al4 33.6(3) . 3 ?
 O15 Pb32 Al7 33.7(3) . 3 ?
 O15 Pb32 O14 65.5(4) . . ?
 O15 Pb32 O18 66.2(4) . 3 ?
 O15 Pb32 O12 64.9(4) . 3 ?
 O15 Pb32 O8 85.4(5) . 3 ?
 O14 Pb32 Al4 98.1(3) . 3 ?
 O14 Pb32 Al7 72.6(3) . 3 ?
 O14 Pb32 O18 85.0(4) . 3 ?
 O14 Pb32 O12 129.3(4) . 3 ?
 O14 Pb32 O8 86.0(5) . 3 ?
 O18 Pb32 Al4 75.1(3) 3 3 ?
 O18 Pb32 Al7 32.5(3) 3 3 ?
 O18 Pb32 O12 84.4(4) 3 3 ?
 O18 Pb32 O8 151.4(4) 3 3 ?
 O12 Pb32 Al4 31.4(3) 3 3 ?
 O12 Pb32 Al7 72.1(3) 3 3 ?
 O12 Pb32 O8 80.4(5) 3 3 ?
 O8 Pb32 Al4 79.3(3) 3 3 ?
 O8 Pb32 Al7 119.0(3) 3 3 ?
 O27 Pb3 O28 66.6(3) . 3 ?
 O27 Pb3 O28 66.6(3) . 2 ?
 O27 Pb3 O28 66.6(3) . . ?
 O27 Pb3 O28 66.6(3) . 4 ?
 O28 Pb3 O28 81.0(2) . 4 ?
 O28 Pb3 O28 81.0(2) 4 2 ?
 O28 Pb3 O28 133.3(6) . 2 ?
 O28 Pb3 O28 133.3(6) 3 4 ?
 O28 Pb3 O28 81.0(2) . 3 ?
 O28 Pb3 O28 81.0(2) 3 2 ?
 O3 Pb1 O4 66.6(4) . . ?
 O3 Pb1 O4 66.6(4) . 3 ?
 O3 Pb1 O4 66.6(4) . 2 ?
 O3 Pb1 O4 66.6(4) . 4 ?
 O4 Pb1 O4 133.1(7) 4 3 ?
 O4 Pb1 O4 80.9(3) . 3 ?
 O4 Pb1 O4 80.9(3) 2 3 ?
 O4 Pb1 O4 133.1(7) . 2 ?
 O4 Pb1 O4 80.9(3) 2 4 ?
 O4 Pb1 O4 80.9(3) . 4 ?
 Al1 Al5 Al7 156.2(3) 3 3 ?
 O16 Al5 Al7 39.1(4) . 3 ?
 O16 Al5 Al1 130.1(5) . 3 ?
 O16 Al5 O15 80.7(6) . . ?
 O16 Al5 O13 96.8(6) . . ?
 O16 Al5 O0O 136.9(6) . 3 ?
 O15 Al5 Al7 42.4(4) . 3 ?
 O15 Al5 Al1 132.5(5) . 3 ?
 O13 Al5 Al7 135.9(5) . 3 ?
 O13 Al5 Al1 43.8(5) . 3 ?
 O13 Al5 O15 170.8(6) . . ?
 O13 Al5 O0O 83.6(6) . 3 ?
 O0O Al5 Al7 126.2(5) 3 3 ?
 O0O Al5 Al1 40.4(4) 3 3 ?
 O0O Al5 O15 92.1(6) 3 . ?
 O14 Al5 Al7 95.5(5) . 3 ?
 O14 Al5 Al1 107.9(5) . 3 ?
 O14 Al5 O16 110.3(6) . . ?
 O14 Al5 O15 86.6(5) . . ?
 O14 Al5 O13 102.6(6) . . ?
 O14 Al5 O0O 111.6(6) . 3 ?
 O16 Al6 O21 109.4(6) . . ?
 O16 Al6 O20 109.3(6) . . ?
 O21 Al6 O20 108.7(6) . . ?
 O17 Al6 O16 112.6(7) . . ?
 O17 Al6 O21 107.0(6) . . ?
 O17 Al6 O20 109.8(6) . . ?
 Al1 Al4 Pb32 130.2(2) 3 4 ?
 O11 Al4 Pb32 101.8(4) . 4 ?
 O11 Al4 Al1 40.3(4) . 3 ?
 O11 Al4 O15 91.4(6) . 4 ?
 O11 Al4 O17 136.2(6) . . ?
 O15 Al4 Pb32 40.2(3) 4 4 ?
 O15 Al4 Al1 131.7(5) 4 3 ?
 O13 Al4 Pb32 150.0(4) . 4 ?
 O13 Al4 Al1 44.0(5) . 3 ?
 O13 Al4 O11 83.5(6) . . ?
 O13 Al4 O15 169.5(6) . 4 ?
 O13 Al4 O17 96.6(6) . . ?
 O17 Al4 Pb32 99.3(4) . 4 ?
 O17 Al4 Al1 130.1(5) . 3 ?
 O17 Al4 O15 80.7(6) . 4 ?
 O12 Al4 Pb32 46.9(4) . 4 ?
 O12 Al4 Al1 108.0(5) . 3 ?
 O12 Al4 O11 111.6(7) . . ?
 O12 Al4 O15 86.9(6) . 4 ?
 O12 Al4 O13 103.5(6) . . ?
 O12 Al4 O17 110.9(7) . . ?
 Al5 Al7 Pb32 65.14(18) 4 4 ?
 O16 Al7 Pb32 100.8(4) 4 4 ?
 O16 Al7 Al5 40.0(4) 4 4 ?
 O16 Al7 O15 81.8(6) 4 4 ?
 O16 Al7 O19 94.3(6) 4 . ?
 O16 Al7 O18 116.5(6) 4 . ?
 O15 Al7 Pb32 41.2(4) 4 4 ?
 O15 Al7 Al5 42.6(4) 4 4 ?
 O19 Al7 Pb32 145.5(4) . 4 ?
 O19 Al7 Al5 134.1(5) . 4 ?
 O19 Al7 O15 173.2(6) . 4 ?
 O17 Al7 Pb32 102.2(4) . 4 ?
 O17 Al7 Al5 112.4(5) . 4 ?
 O17 Al7 O16 123.2(6) . 4 ?
 O17 Al7 O15 82.9(6) . 4 ?
 O17 Al7 O19 94.8(6) . . ?
 O17 Al7 O18 117.2(6) . . ?
 O18 Al7 Pb32 47.1(5) . 4 ?
 O18 Al7 Al5 100.5(5) . 4 ?
 O18 Al7 O15 88.3(6) . 4 ?
 O18 Al7 O19 98.4(6) . . ?
 Al8 Al8 Al8 90.002(1) 3 4 ?
 O27 Al8 Al8 46.53(15) . 4 ?
 O27 Al8 Al8 46.53(15) . 3 ?
 O20 Al8 Al8 37.7(5) 4 4 ?
 O20 Al8 Al8 117.2(4) . 4 ?
 O20 Al8 Al8 37.4(5) . 3 ?
 O20 Al8 Al8 117.3(4) 4 3 ?
 O20 Al8 O27 82.0(5) . . ?
 O20 Al8 O27 82.2(5) 4 . ?
 O20 Al8 O20 124.3(8) 4 . ?
 O20 Al8 O19 96.2(6) . . ?
 O20 Al8 O19 94.7(6) 4 . ?
 O19 Al8 Al8 132.7(5) . 3 ?
 O19 Al8 Al8 131.4(5) . 4 ?
 O19 Al8 O27 174.6(8) . . ?
 O28 Al8 Al8 96.0(5) . 4 ?
 O28 Al8 Al8 95.1(5) . 3 ?
 O28 Al8 O27 84.5(8) . . ?
 O28 Al8 O20 116.2(7) . 4 ?
 O28 Al8 O20 114.9(7) . . ?
 O28 Al8 O19 100.9(7) . . ?
 O11 Al2 O6 109.6(7) . . ?
 O11 Al2 O7 107.9(7) . . ?
 O0O Al2 O11 112.0(7) . . ?
 O0O Al2 O6 109.8(7) . . ?
 O0O Al2 O7 114.6(7) . . ?
 O6 Al2 O7 102.4(8) . . ?
 Al4 Al1 Al5 77.2(3) 4 4 ?
 O11 Al1 Al5 109.2(5) 4 4 ?
 O11 Al1 Al4 41.5(5) 4 4 ?
 O11 Al1 O0I 116.8(6) 4 . ?
 O11 Al1 O13 82.6(6) 4 4 ?
 O11 Al1 O0O 120.5(6) 4 . ?
 O11 Al1 O5 94.1(7) 4 4 ?
 O0I Al1 Al5 107.6(6) . 4 ?
 O0I Al1 Al4 104.1(6) . 4 ?
 O0I Al1 O13 93.2(7) . 4 ?
 O0I Al1 O5 93.8(7) . 4 ?
 O13 Al1 Al5 41.6(4) 4 4 ?
 O13 Al1 Al4 41.9(4) 4 4 ?
 O0O Al1 Al5 41.5(5) . 4 ?
 O0O Al1 Al4 109.8(5) . 4 ?
 O0O Al1 O0I 121.3(6) . . ?
 O0O Al1 O13 82.5(6) . 4 ?
 O0O Al1 O5 94.0(7) . 4 ?
 O5 Al1 Al5 135.4(5) 4 4 ?
 O5 Al1 Al4 135.5(5) 4 4 ?
 O5 Al1 O13 173.0(6) 4 4 ?
 Al3 Al3 Al3 90.000(1) 4 3 ?
 O3 Al3 Al3 46.65(18) . 3 ?
 O3 Al3 Al3 46.65(18) . 4 ?
 O6 Al3 Al3 38.5(5) 3 3 ?
 O6 Al3 Al3 38.5(5) . 4 ?
 O6 Al3 Al3 116.9(5) . 3 ?
 O6 Al3 Al3 117.0(5) 3 4 ?
 O6 Al3 O3 82.9(6) . . ?
 O6 Al3 O3 82.9(6) 3 . ?
 O6 Al3 O6 121.8(9) 3 . ?
 O6 Al3 O5 95.3(7) 3 . ?
 O5 Al3 Al3 132.6(6) . 3 ?
 O5 Al3 Al3 131.4(6) . 4 ?
 O5 Al3 O3 175.1(10) . . ?
 O5 Al3 O6 94.3(7) . . ?
 O4 Al3 Al3 96.6(6) . 3 ?
 O4 Al3 Al3 95.8(6) . 4 ?
 O4 Al3 O3 84.9(10) . . ?
 O4 Al3 O6 116.7(8) . . ?
 O4 Al3 O6 117.8(8) . 3 ?
 O4 Al3 O5 99.9(8) . . ?
 O26 S2 C25 106.7(11) . . ?
 O26 S2 N2 107.9(18) . . ?
 O25 S2 O26 120.1(12) . . ?
 O25 S2 C25 108.6(13) . . ?
 O25 S2 N2 107.4(17) . . ?
 N2 S2 C25 105.3(13) . . ?
 O24 S3 C52 105.2(13) . . ?
 O24 S3 N3 104.5(19) . . ?
 N3 S3 C52 106.8(13) . . ?
 O23 S3 O24 123.4(17) . . ?
 O23 S3 C52 109.2(14) . . ?
 O23 S3 N3 106.8(18) . . ?
 Al6 O16 Al5 130.1(7) . . ?
 Al6 O16 Al7 128.9(8) . 3 ?
 Al7 O16 Al5 100.9(6) 3 . ?
 C48 O21 Al6 130.2(14) . . ?
 Al8 O27 Pb3 103.3(7) 4 . ?
 Al8 O27 Pb3 103.3(7) . . ?
 Al8 O27 Pb3 103.3(7) 3 . ?
 Al8 O27 Pb3 103.3(7) 2 . ?
 Al8 O27 Al8 87.0(3) 4 2 ?
 Al8 O27 Al8 153.3(14) . 2 ?
 Al8 O27 Al8 153.3(14) 3 4 ?
 Al8 O27 Al8 86.9(3) . 3 ?
 Al8 O27 Al8 87.0(3) . 4 ?
 Al8 O27 Al8 87.0(3) 3 2 ?
 Al2 O11 Al4 133.9(7) . . ?
 Al2 O11 Al1 127.9(9) . 3 ?
 Al1 O11 Al4 98.2(7) 3 . ?
 C21 O0I Al1 134.2(17) . . ?
 Al3 O3 Pb1 103.9(8) . . ?
 Al3 O3 Pb1 103.9(8) 2 . ?
 Al3 O3 Pb1 103.9(8) 4 . ?
 Al3 O3 Pb1 103.9(8) 3 . ?
 Al3 O3 Al3 152.2(16) . 2 ?
 Al3 O3 Al3 152.2(16) 4 3 ?
 Al3 O3 Al3 86.7(4) 2 4 ?
 Al3 O3 Al3 86.7(4) . 3 ?
 Al3 O3 Al3 86.7(4) 2 3 ?
 Al3 O3 Al3 86.7(4) . 4 ?
 Al5 O15 Pb32 105.4(5) . . ?
 Al5 O15 Al4 143.3(7) . 3 ?
 Al4 O15 Pb32 106.2(5) 3 . ?
 Al7 O15 Pb32 105.1(6) 3 . ?
 Al7 O15 Al5 95.0(6) 3 . ?
 Al7 O15 Al4 94.3(6) 3 3 ?
 Al5 O13 Al4 138.3(7) . . ?
 Al5 O13 Al1 94.6(6) . 3 ?
 Al4 O13 Al1 94.2(6) . 3 ?
 Al6 O20 Al8 127.0(7) . . ?
 Al8 O20 Al6 127.9(7) 3 . ?
 Al8 O20 Al8 104.9(8) 3 . ?
 Al7 O19 H19 96.8 . . ?
 Al8 O19 Al7 128.1(7) . . ?
 Al8 O19 H19 121.5 . . ?
 Al2 O0O Al5 133.3(7) . 4 ?
 Al2 O0O Al1 128.6(8) . . ?
 Al1 O0O Al5 98.1(7) . 4 ?
 Al5 O14 Pb32 102.1(5) . . ?
 C36 O14 Pb32 129.1(12) . . ?
 C36 O14 Al5 128.7(13) . . ?
 Al2 O6 Al3 128.3(8) . . ?
 Al2 O6 Al3 127.9(8) . 4 ?
 Al3 O6 Al3 103.0(9) 4 . ?
 Al6 O17 Al4 129.9(7) . . ?
 Al6 O17 Al7 129.7(8) . . ?
 Al7 O17 Al4 100.4(6) . . ?
 Al7 O18 Pb32 100.4(7) . 4 ?
 C43 O18 Pb32 126.2(12) . 4 ?
 C43 O18 Al7 132.9(14) . . ?
 Al1 O5 H5 91.5 3 . ?
 Al3 O5 Al1 130.6(8) . 3 ?
 Al3 O5 H5 137.9 . . ?
 Al8 O28 Pb3 105.5(6) . . ?
 C46 O28 Pb3 124.8(13) . . ?
 C46 O28 Al8 128.4(15) . . ?
 Al4 O12 Pb32 101.7(6) . 4 ?
 C39 O12 Pb32 128.5(10) . 4 ?
 C39 O12 Al4 129.2(11) . . ?
 C8 O8 Pb32 160.0(16) . 4 ?
 C8 O7 Al2 125.1(17) . . ?
 Al3 O4 Pb1 104.6(8) . . ?
 C6 O4 Pb1 125(3) . . ?
 C6 O4 Al3 128(3) . . ?
 O21 C48 C49 116(2) . . ?
 O22 C48 O21 126(2) . . ?
 O22 C48 C49 118.4(18) . . ?
 O12 C39 H39 107.6 . . ?
 O12 C39 C41 113(2) . . ?
 O12 C39 C40 108.5(18) . . ?
 C41 C39 H39 107.6 . . ?
 C41 C39 C40 113(2) . . ?
 C40 C39 H39 107.6 . . ?
 O28 C46 H46 107.2 . . ?
 O28 C46 C47 112(2) . . ?
 O28 C46 C45 112(2) . . ?
 C47 C46 H46 107.2 . . ?
 C45 C46 H46 107.2 . . ?
 C45 C46 C47 111(2) . . ?
 O18 C43 H43 108.2 . . ?
 O18 C43 C44 108(2) . . ?
 C42 C43 O18 113(2) . . ?
 C42 C43 H43 108.2 . . ?
 C42 C43 C44 111(3) . . ?
 C44 C43 H43 108.2 . . ?
 O8 C8 O7 123(2) . . ?
 O8 C8 C9 121(3) . . ?
 O7 C8 C9 116(3) . . ?
 O0I C21 C22 120(3) . . ?
 O013 C21 O0I 120(2) . . ?
 O013 C21 C22 120(2) . . ?
 O14 C36 H36 107.1 . . ?
 O14 C36 C38 110(2) . . ?
 C38 C36 H36 107.1 . . ?
 C37 C36 O14 110(2) . . ?
 C37 C36 H36 107.1 . . ?
 C37 C36 C38 115(3) . . ?
 C46 C47 H47A 109.5 . . ?
 C46 C47 H47B 109.5 . . ?
 C46 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C52 C53 H53 120.0 . . ?
 C52 C53 C54 120.0 . . ?
 C54 C53 H53 120.0 . . ?
 C53 C52 S3 118.8(13) . . ?
 C51 C52 S3 121.1(13) . . ?
 C51 C52 C53 120.0 . . ?
 C52 C51 H51 120.0 . . ?
 C52 C51 C50 120.0 . . ?
 C50 C51 H51 120.0 . . ?
 C51 C50 H50 120.0 . . ?
 C51 C50 C49 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C50 C49 C48 119.7(14) . . ?
 C50 C49 C54 120.0 . . ?
 C54 C49 C48 120.3(14) . . ?
 C53 C54 H54 120.0 . . ?
 C49 C54 C53 120.0 . . ?
 C49 C54 H54 120.0 . . ?
 C14 C9 C8 119(2) . . ?
 C14 C9 C10 120.0 . . ?
 C10 C9 C8 121(2) . . ?
 C9 C14 H14 120.0 . . ?
 C13 C14 C9 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C13 C12 S1 118.1(16) . . ?
 C11 C12 C13 120.0 . . ?
 C11 C12 S1 121.9(17) . . ?
 C12 C11 H11 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C26 C25 S2 122.2(14) . . ?
 C26 C25 C24 120.0 . . ?
 C24 C25 S2 117.7(14) . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 C25 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C26 C27 C22 120.0 . . ?
 C22 C27 H27 120.0 . . ?
 C27 C22 C21 119.0(19) . . ?
 C23 C22 C21 120.9(19) . . ?
 C23 C22 C27 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C25 C24 H24 120.0 . . ?
 C23 C24 C25 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C31 N2 S2 113(3) . . ?
 C30 N2 S2 116(4) . . ?
 C30 N2 C31 124(4) . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 H1A C1 H1B 109.3 . . ?
 C2 C1 H1A 111.5 . . ?
 C2 C1 H1B 111.5 . . ?
 O1 C1 H1A 111.5 . . ?
 O1 C1 H1B 111.5 . . ?
 O1 C1 C2 101(3) . . ?
 C1 C2 H2A 110.6 . . ?
 C1 C2 H2B 110.6 . . ?
 H2A C2 H2B 108.7 . . ?
 O2 C2 C1 106(4) . . ?
 O2 C2 H2A 110.6 . . ?
 O2 C2 H2B 110.6 . . ?
 N2 C31 H31A 110.2 . . ?
 N2 C31 H31B 110.2 . . ?
 N2 C31 C33 108(4) . . ?
 H31A C31 H31B 108.5 . . ?
 C33 C31 H31A 110.2 . . ?
 C33 C31 H31B 110.2 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C3 O2 C2 117(4) . . ?
 C57 N3 S3 117(3) . . ?
 C58 N3 S3 124(3) . . ?
 C58 N3 C57 105(4) . . ?
 C46 C45 H45A 109.5 . . ?
 C46 C45 H45B 109.5 . . ?
 C46 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 O2 C3 H3A 111.1 . . ?
 O2 C3 H3B 111.1 . . ?
 O2 C3 C4 103(5) . . ?
 H3A C3 H3B 109.1 . . ?
 C4 C3 H3A 111.1 . . ?
 C4 C3 H3B 111.1 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 O4 C6 H6 106.0 . . ?
 O4 C6 C7 110(5) . . ?
 O4 C6 C5 116(5) . . ?
 C7 C6 H6 106.0 . . ?
 C7 C6 C5 113(5) . . ?
 C5 C6 H6 106.0 . . ?
 C43 C42 H42A 109.5 . . ?
 C43 C42 H42B 109.5 . . ?
 C43 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C4 O1 C1 106(4) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C3 C4 H4A 111.2 . . ?
 C3 C4 H4B 111.2 . . ?
 O1 C4 C3 103(4) . . ?
 O1 C4 H4A 111.2 . . ?
 O1 C4 H4B 111.2 . . ?
 H4A C4 H4B 109.1 . . ?
 C31 C33 H33C 110.4 . . ?
 C31 C33 H33D 110.4 . . ?
 C31 C33 H33A 110.8 . . ?
 C31 C33 H33B 110.8 . . ?
 H33C C33 H33D 108.6 . . ?
 H33A C33 H33B 108.9 . . ?
 C35 C33 C31 107(5) . . ?
 C35 C33 H33C 110.4 . . ?
 C35 C33 H33D 110.4 . . ?
 C34 C33 C31 105(5) . . ?
 C34 C33 H33A 110.8 . . ?
 C34 C33 H33B 110.8 . . ?
 N2 C30 H30A 108.3 . . ?
 N2 C30 H30B 108.3 . . ?
 N2 C30 C29 116(5) . . ?
 H30A C30 H30B 107.4 . . ?
 C29 C30 H30A 108.3 . . ?
 C29 C30 H30B 108.3 . . ?
 C6 C7 H7A 109.4 . . ?
 C6 C7 H7B 109.1 . . ?
 C6 C7 H7C 109.9 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C6 C5 H5A 112.7 . . ?
 C6 C5 H5B 107.9 . . ?
 C6 C5 H5C 107.8 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C30 C29 H29A 109.0 . . ?
 C30 C29 H29B 109.0 . . ?
 C30 C29 C28 113(5) . . ?
 H29A C29 H29B 107.8 . . ?
 C28 C29 H29A 109.0 . . ?
 C28 C29 H29B 109.0 . . ?
 C29 C28 H28A 109.5 . . ?
 C29 C28 H28B 109.5 . . ?
 C29 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C33 C35 H35A 113.3 . . ?
 C33 C35 H35B 106.8 . . ?
 C33 C35 H35C 108.3 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 N1 S1 C12 105.1(15) . . ?
 O9 S1 C12 97.3(17) . . ?
 O9 S1 N1 101.5(13) . . ?
 O10 S1 C12 105(2) . . ?
 O10 S1 N1 105.5(15) . . ?
 O10 S1 O9 139(2) . . ?
 N3 C57 H57A 111.5 . . ?
 N3 C57 H57B 111.5 . . ?
 N3 C57 C56 101(4) . . ?
 H57A C57 H57B 109.4 . . ?
 C56 C57 H57A 111.5 . . ?
 C56 C57 H57B 111.5 . . ?
 C57 C56 H56A 109.4 . . ?
 C57 C56 H56B 109.4 . . ?
 H56A C56 H56B 108.0 . . ?
 C55 C56 C57 111(2) . . ?
 C55 C56 H56A 109.4 . . ?
 C55 C56 H56B 109.4 . . ?
 C56 C55 H55A 109.5 . . ?
 C56 C55 H55B 109.5 . . ?
 C56 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C17 N1 S1 110.2(18) . . ?
 C17 N1 C18 126(4) . . ?
 C18 N1 S1 110.5(19) . . ?
 N1 C17 H17A 107.7 . . ?
 N1 C17 H17B 95.6 . . ?
 N1 C17 C16 118(4) . . ?
 H17A C17 H17B 106.8 . . ?
 C16 C17 H17A 108.6 . . ?
 C16 C17 H17B 119.3 . . ?
 N1 C18 H18A 107.9 . . ?
 N1 C18 H18B 90.8 . . ?
 N1 C18 C19 124(4) . . ?
 H18A C18 H18B 113.9 . . ?
 C19 C18 H18A 105.4 . . ?
 C19 C18 H18B 115.1 . . ?
 C17 C16 H16A 110.9 . . ?
 C17 C16 H16B 110.9 . . ?
 C17 C16 C15 104(4) . . ?
 H16A C16 H16B 109.0 . . ?
 C15 C16 H16A 110.9 . . ?
 C15 C16 H16B 110.9 . . ?
 C16 C15 H15A 110.4 . . ?
 C16 C15 H15B 108.3 . . ?
 C16 C15 H15C 109.7 . . ?
 H15A C15 H15B 109.4 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C18 C19 H19A 111.0 . . ?
 C18 C19 H19B 111.0 . . ?
 C18 C19 C20 103.8(18) . . ?
 H19A C19 H19B 109.0 . . ?
 C20 C19 H19A 111.0 . . ?
 C20 C19 H19B 111.0 . . ?
 C19 C20 H20A 103.4 . . ?
 C19 C20 H20B 118.6 . . ?
 C19 C20 H20C 105.9 . . ?
 H20A C20 H20B 117.4 . . ?
 H20A C20 H20C 100.9 . . ?
 H20B C20 H20C 108.6 . . ?
 H59A C59 H59B 107.9 . . ?
 C58 C59 H59A 109.3 . . ?
 C58 C59 H59B 109.3 . . ?
 C58 C59 C60 112(2) . . ?
 C60 C59 H59A 109.3 . . ?
 C60 C59 H59B 109.3 . . ?
 N3 C58 C59 108(4) . . ?
 N3 C58 H58A 110.1 . . ?
 N3 C58 H58B 110.1 . . ?
 C59 C58 H58A 110.1 . . ?
 C59 C58 H58B 110.1 . . ?
 H58A C58 H58B 108.4 . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 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
 Pb32 Al4 O11 Al2 -37.1(10) 4 . . . ?
 Pb32 Al4 O11 Al1 140.6(4) 4 . . 3 ?
 Pb32 Al4 O13 Al5 164.6(6) 4 . . . ?
 Pb32 Al4 O13 Al1 -93.6(10) 4 . . 3 ?
 Pb32 Al4 O17 Al6 -154.8(7) 4 . . . ?
 Pb32 Al4 O17 Al7 25.6(5) 4 . . . ?
 Pb32 Al4 O12 C39 -172(2) 4 . . . ?
 Pb32 Al7 O19 Al8 179.2(4) 4 . . . ?
 Pb32 Al7 O17 Al6 154.1(7) 4 . . . ?
 Pb32 Al7 O17 Al4 -26.2(5) 4 . . . ?
 Pb32 Al7 O18 C43 -171(2) 4 . . . ?
 Pb32 O14 C36 C38 -78(3) . . . . ?
 Pb32 O14 C36 C37 50(3) . . . . ?
 Pb32 O18 C43 C42 55(3) 4 . . . ?
 Pb32 O18 C43 C44 -68(3) 4 . . . ?
 Pb32 O12 C39 C41 102(2) 4 . . . ?
 Pb32 O12 C39 C40 -23(3) 4 . . . ?
 Pb32 O8 C8 O7 50(6) 4 . . . ?
 Pb32 O8 C8 C9 -130(4) 4 . . . ?
 Pb3 O28 C46 C47 96(2) . . . . ?
 Pb3 O28 C46 C45 -29(3) . . . . ?
 Pb1 O4 C6 C7 38(6) . . . . ?
 Pb1 O4 C6 C5 -91(5) . . . . ?
 Al5 Al7 O19 Al8 67.0(11) 4 . . . ?
 Al5 Al7 O17 Al6 -138.0(7) 4 . . . ?
 Al5 Al7 O17 Al4 41.7(6) 4 . . . ?
 Al5 Al7 O18 Pb32 -40.9(5) 4 . . 4 ?
 Al5 Al7 O18 C43 147.8(17) 4 . . . ?
 Al5 Al1 O0I C21 147.0(19) 4 . . . ?
 Al5 Al1 O0O Al2 -179.4(13) 4 . . . ?
 Al5 O14 C36 C38 99(3) . . . . ?
 Al5 O14 C36 C37 -133(3) . . . . ?
 Al6 O21 C48 O22 -9(3) . . . . ?
 Al6 O21 C48 C49 169.4(12) . . . . ?
 Al4 Al1 O0I C21 -132(2) 4 . . . ?
 Al4 Al1 O0O Al5 -40.2(6) 4 . . 4 ?
 Al4 Al1 O0O Al2 140.4(8) 4 . . . ?
 Al4 O12 C39 C41 -88(3) . . . . ?
 Al4 O12 C39 C40 147(2) . . . . ?
 Al7 Al5 O16 Al6 179.2(12) 3 . . . ?
 Al7 Al5 O15 Pb32 -107.2(7) 3 . . . ?
 Al7 Al5 O15 Al4 104.1(13) 3 . . 3 ?
 Al7 Al5 O13 Al4 -43.8(15) 3 . . . ?
 Al7 Al5 O13 Al1 -145.4(5) 3 . . 3 ?
 Al7 Al5 O14 Pb32 46.4(5) 3 . . . ?
 Al7 Al5 O14 C36 -131.3(17) 3 . . . ?
 Al7 O18 C43 C42 -136(2) . . . . ?
 Al7 O18 C43 C44 101(3) . . . . ?
 Al8 Al8 O20 Al6 137.7(7) 4 . . . ?
 Al8 Al8 O20 Al6 -174.4(13) 3 . . . ?
 Al8 Al8 O20 Al8 -47.9(7) 4 . . 3 ?
 Al8 Al8 O19 Al7 70.8(10) 3 . . . ?
 Al8 Al8 O19 Al7 -73.6(10) 4 . . . ?
 Al8 Al8 O28 Pb3 -46.0(5) 3 . . . ?
 Al8 Al8 O28 Pb3 44.6(5) 4 . . . ?
 Al8 Al8 O28 C46 -148.5(16) 4 . . . ?
 Al8 Al8 O28 C46 121.0(16) 3 . . . ?
 Al8 O28 C46 C47 -69(3) . . . . ?
 Al8 O28 C46 C45 165.9(18) . . . . ?
 Al2 O7 C8 O8 -26(3) . . . . ?
 Al2 O7 C8 C9 152.9(15) . . . . ?
 Al1 Al5 O16 Al6 -31.6(11) 3 . . . ?
 Al1 Al5 O16 Al7 149.3(4) 3 . . 3 ?
 Al1 Al5 O15 Pb32 106.0(6) 3 . . . ?
 Al1 Al5 O15 Al4 -42.6(15) 3 . . 3 ?
 Al1 Al5 O15 Al7 -146.7(4) 3 . . 3 ?
 Al1 Al5 O13 Al4 101.6(13) 3 . . . ?
 Al1 Al5 O14 Pb32 -129.0(4) 3 . . . ?
 Al1 Al5 O14 C36 53.3(18) 3 . . . ?
 Al1 Al4 O11 Al2 -177.8(13) 3 . . . ?
 Al1 Al4 O13 Al5 -101.8(12) 3 . . . ?
 Al1 Al4 O17 Al6 31.4(11) 3 . . . ?
 Al1 Al4 O17 Al7 -148.3(4) 3 . . . ?
 Al1 Al4 O12 Pb32 128.7(4) 3 . . 4 ?
 Al1 Al4 O12 C39 -43(2) 3 . . . ?
 Al1 O0I C21 O013 -9(4) . . . . ?
 Al1 O0I C21 C22 166.9(14) . . . . ?
 Al3 Al3 O6 Al2 139.1(8) 3 . . . ?
 Al3 Al3 O6 Al2 -170.6(15) 4 . . . ?
 Al3 Al3 O6 Al3 -50.3(8) 3 . . 4 ?
 Al3 Al3 O5 Al1 73.1(12) 4 . . 3 ?
 Al3 Al3 O5 Al1 -71.3(12) 3 . . 3 ?
 Al3 Al3 O4 Pb1 44.7(7) 3 . . . ?
 Al3 Al3 O4 Pb1 -45.9(6) 4 . . . ?
 Al3 Al3 O4 C6 151(4) 4 . . . ?
 Al3 Al3 O4 C6 -119(4) 3 . . . ?
 Al3 O4 C6 C7 -161(3) . . . . ?
 Al3 O4 C6 C5 70(6) . . . . ?
 S2 C25 C26 C27 176.5(12) . . . . ?
 S2 C25 C24 C23 -176.6(12) . . . . ?
 S2 N2 C31 C33 -135(4) . . . . ?
 S2 N2 C30 C29 101(5) . . . . ?
 S3 C52 C51 C50 178.5(15) . . . . ?
 S3 N3 C57 C56 -127(4) . . . . ?
 S3 N3 C58 C59 104(5) . . . . ?
 O16 Al5 O15 Pb32 -116.6(6) . . . . ?
 O16 Al5 O15 Al4 94.8(12) . . . 3 ?
 O16 Al5 O15 Al7 -9.4(5) . . . 3 ?
 O16 Al5 O13 Al4 -42.8(13) . . . . ?
 O16 Al5 O13 Al1 -144.4(5) . . . 3 ?
 O16 Al5 O14 Pb32 83.6(6) . . . . ?
 O16 Al5 O14 C36 -94.1(18) . . . . ?
 O16 Al6 O21 C48 -55.8(18) . . . . ?
 O16 Al6 O20 Al8 31.7(11) . . . 3 ?
 O16 Al6 O20 Al8 -155.1(8) . . . . ?
 O16 Al6 O17 Al4 -25.2(10) . . . . ?
 O16 Al6 O17 Al7 154.3(8) . . . . ?
 O16 Al7 O19 Al8 63.0(9) 4 . . . ?
 O16 Al7 O17 Al6 -94.1(10) 4 . . . ?
 O16 Al7 O17 Al4 85.6(8) 4 . . . ?
 O16 Al7 O18 Pb32 -79.7(7) 4 . . 4 ?
 O16 Al7 O18 C43 108.9(18) 4 . . . ?
 O21 Al6 O16 Al5 -93.4(9) . . . . ?
 O21 Al6 O16 Al7 85.6(9) . . . 3 ?
 O21 Al6 O20 Al8 -87.6(10) . . . 3 ?
 O21 Al6 O20 Al8 85.5(10) . . . . ?
 O21 Al6 O17 Al4 95.0(9) . . . . ?
 O21 Al6 O17 Al7 -85.4(9) . . . . ?
 O21 C48 C49 C50 -172.7(14) . . . . ?
 O21 C48 C49 C54 8(2) . . . . ?
 O27 Al8 O20 Al6 169.1(10) . . . . ?
 O27 Al8 O20 Al8 -16.5(8) . . . 3 ?
 O27 Al8 O28 Pb3 -0.6(4) . . . . ?
 O27 Al8 O28 C46 166.4(16) . . . . ?
 O11 Al4 O13 Al5 -93.0(12) . . . . ?
 O11 Al4 O13 Al1 8.8(5) . . . 3 ?
 O11 Al4 O17 Al6 87.2(11) . . . . ?
 O11 Al4 O17 Al7 -92.5(9) . . . . ?
 O11 Al4 O12 Pb32 85.9(7) . . . 4 ?
 O11 Al4 O12 C39 -86.0(19) . . . . ?
 O11 Al2 O0O Al5 24.1(12) . . . 4 ?
 O11 Al2 O0O Al1 -156.7(8) . . . . ?
 O11 Al2 O6 Al3 157.4(9) . . . 4 ?
 O11 Al2 O6 Al3 -34.2(12) . . . . ?
 O11 Al2 O7 C8 -52.6(19) . . . . ?
 O11 Al1 O0I C21 -90(2) 4 . . . ?
 O11 Al1 O0O Al5 -84.9(8) 4 . . 4 ?
 O11 Al1 O0O Al2 95.8(11) 4 . . . ?
 O0I Al1 O0O Al5 81.1(9) . . . 4 ?
 O0I Al1 O0O Al2 -98.2(11) . . . . ?
 O0I C21 C22 C27 14(3) . . . . ?
 O0I C21 C22 C23 -162.7(17) . . . . ?
 O3 Al3 O6 Al2 172.0(12) . . . . ?
 O3 Al3 O6 Al3 -17.3(9) . . . 4 ?
 O3 Al3 O4 Pb1 -0.5(6) . . . . ?
 O3 Al3 O4 C6 -164(4) . . . . ?
 O15 Al5 O16 Al6 -170.8(9) . . . . ?
 O15 Al5 O16 Al7 10.0(5) . . . 3 ?
 O15 Al5 O14 Pb32 4.9(6) . . . . ?
 O15 Al5 O14 C36 -172.8(18) . . . . ?
 O15 Al4 O11 Al2 2.1(10) 4 . . . ?
 O15 Al4 O11 Al1 179.8(6) 4 . . 3 ?
 O15 Al4 O13 Al5 -31(4) 4 . . . ?
 O15 Al4 O13 Al1 71(4) 4 . . 3 ?
 O15 Al4 O17 Al6 169.5(9) 4 . . . ?
 O15 Al4 O17 Al7 -10.2(5) 4 . . . ?
 O15 Al4 O12 Pb32 -4.4(6) 4 . . 4 ?
 O15 Al4 O12 C39 -176.3(19) 4 . . . ?
 O15 Al7 O17 Al6 -169.4(9) 4 . . . ?
 O15 Al7 O17 Al4 10.3(5) 4 . . . ?
 O15 Al7 O18 Pb32 0.2(5) 4 . . 4 ?
 O15 Al7 O18 C43 -171.2(18) 4 . . . ?
 O13 Al5 O16 Al6 0.2(9) . . . . ?
 O13 Al5 O16 Al7 -179.0(6) . . . 3 ?
 O13 Al5 O14 Pb32 -174.1(6) . . . . ?
 O13 Al5 O14 C36 8.1(19) . . . . ?
 O13 Al4 O11 Al2 172.8(10) . . . . ?
 O13 Al4 O11 Al1 -9.4(6) . . . 3 ?
 O13 Al4 O17 Al6 -0.3(9) . . . . ?
 O13 Al4 O17 Al7 -180.0(6) . . . . ?
 O13 Al4 O12 Pb32 174.3(6) . . . 4 ?
 O13 Al4 O12 C39 2(2) . . . . ?
 O13 Al1 O0I C21 -173(2) 4 . . . ?
 O13 Al1 O0O Al5 -8.0(6) 4 . . 4 ?
 O13 Al1 O0O Al2 172.6(9) 4 . . . ?
 O20 Al6 O16 Al5 147.7(8) . . . . ?
 O20 Al6 O16 Al7 -33.3(10) . . . 3 ?
 O20 Al6 O21 C48 63.5(17) . . . . ?
 O20 Al6 O17 Al4 -147.2(8) . . . . ?
 O20 Al6 O17 Al7 32.4(10) . . . . ?
 O20 Al8 O20 Al6 94.3(10) 4 . . . ?
 O20 Al8 O20 Al8 -91.3(10) 4 . . 3 ?
 O20 Al8 O19 Al7 -63.9(9) 4 . . . ?
 O20 Al8 O19 Al7 61.4(9) . . . . ?
 O20 Al8 O28 Pb3 -79.1(7) . . . . ?
 O20 Al8 O28 Pb3 77.9(7) 4 . . . ?
 O20 Al8 O28 C46 -115.1(17) 4 . . . ?
 O20 Al8 O28 C46 87.9(17) . . . . ?
 O19 Al7 O17 Al6 4.2(9) . . . . ?
 O19 Al7 O17 Al4 -176.1(5) . . . . ?
 O19 Al7 O18 Pb32 -178.9(5) . . . 4 ?
 O19 Al7 O18 C43 9.8(19) . . . . ?
 O19 Al8 O20 Al6 -5.7(10) . . . . ?
 O19 Al8 O20 Al8 168.7(6) . . . 3 ?
 O19 Al8 O28 Pb3 178.8(5) . . . . ?
 O19 Al8 O28 C46 -14.3(17) . . . . ?
 O0O Al5 O16 Al6 -87.7(11) 3 . . . ?
 O0O Al5 O16 Al7 93.1(9) 3 . . 3 ?
 O0O Al5 O15 Pb32 106.1(6) 3 . . . ?
 O0O Al5 O15 Al4 -42.5(13) 3 . . 3 ?
 O0O Al5 O15 Al7 -146.6(6) 3 . . 3 ?
 O0O Al5 O13 Al4 93.8(12) 3 . . . ?
 O0O Al5 O13 Al1 -7.8(6) 3 . . 3 ?
 O0O Al5 O14 Pb32 -86.1(6) 3 . . . ?
 O0O Al5 O14 C36 96.2(18) 3 . . . ?
 O0O Al2 O11 Al4 -25.2(12) . . . . ?
 O0O Al2 O11 Al1 157.6(8) . . . 3 ?
 O0O Al2 O6 Al3 -157.6(9) . . . . ?
 O0O Al2 O6 Al3 33.9(12) . . . 4 ?
 O0O Al2 O7 C8 73(2) . . . . ?
 O0O Al1 O0I C21 104(2) . . . . ?
 O14 Al5 O16 Al6 106.3(9) . . . . ?
 O14 Al5 O16 Al7 -72.8(7) . . . 3 ?
 O14 Al5 O15 Pb32 -5.4(7) . . . . ?
 O14 Al5 O15 Al4 -154.0(13) . . . 3 ?
 O14 Al5 O15 Al7 101.9(6) . . . 3 ?
 O14 Al5 O13 Al4 -155.5(11) . . . . ?
 O14 Al5 O13 Al1 102.9(6) . . . 3 ?
 O6 Al2 O11 Al4 -147.4(9) . . . . ?
 O6 Al2 O11 Al1 35.5(11) . . . 3 ?
 O6 Al2 O0O Al5 146.2(9) . . . 4 ?
 O6 Al2 O0O Al1 -34.7(11) . . . . ?
 O6 Al2 O7 C8 -168.2(18) . . . . ?
 O6 Al3 O6 Al2 94.9(11) 3 . . . ?
 O6 Al3 O6 Al3 -94.4(10) 3 . . 4 ?
 O6 Al3 O5 Al1 -60.5(11) 3 . . 3 ?
 O6 Al3 O5 Al1 62.0(11) . . . 3 ?
 O6 Al3 O4 Pb1 78.8(9) 3 . . . ?
 O6 Al3 O4 Pb1 -79.9(9) . . . . ?
 O6 Al3 O4 C6 -85(4) 3 . . . ?
 O6 Al3 O4 C6 117(4) . . . . ?
 O17 Al6 O16 Al5 25.4(10) . . . . ?
 O17 Al6 O16 Al7 -155.6(7) . . . 3 ?
 O17 Al6 O21 C48 -178.0(16) . . . . ?
 O17 Al6 O20 Al8 155.7(8) . . . 3 ?
 O17 Al6 O20 Al8 -31.2(11) . . . . ?
 O17 Al4 O11 Al2 80.1(12) . . . . ?
 O17 Al4 O11 Al1 -102.2(8) . . . 3 ?
 O17 Al4 O13 Al5 42.9(13) . . . . ?
 O17 Al4 O13 Al1 144.6(5) . . . 3 ?
 O17 Al4 O12 Pb32 -83.2(7) . . . 4 ?
 O17 Al4 O12 C39 104.9(19) . . . . ?
 O17 Al7 O19 Al8 -60.9(9) . . . . ?
 O17 Al7 O18 Pb32 81.3(7) . . . 4 ?
 O17 Al7 O18 C43 -90.1(19) . . . . ?
 O18 Al7 O19 Al8 -179.4(8) . . . . ?
 O18 Al7 O17 Al6 106.3(9) . . . . ?
 O18 Al7 O17 Al4 -74.1(8) . . . . ?
 O5 Al1 O0I C21 7(2) 4 . . . ?
 O5 Al1 O0O Al5 178.1(6) 4 . . 4 ?
 O5 Al1 O0O Al2 -1.3(10) 4 . . . ?
 O5 Al3 O6 Al2 -4.0(11) . . . . ?
 O5 Al3 O6 Al3 166.6(7) . . . 4 ?
 O5 Al3 O4 Pb1 -179.8(7) . . . . ?
 O5 Al3 O4 C6 17(4) . . . . ?
 O22 C48 C49 C50 6(3) . . . . ?
 O22 C48 C49 C54 -173.3(17) . . . . ?
 O28 Al8 O20 Al6 -110.7(10) . . . . ?
 O28 Al8 O20 Al8 63.6(9) . . . 3 ?
 O28 Al8 O19 Al7 178.3(8) . . . . ?
 O12 Al4 O11 Al2 -85.1(11) . . . . ?
 O12 Al4 O11 Al1 92.6(7) . . . 3 ?
 O12 Al4 O13 Al5 156.2(11) . . . . ?
 O12 Al4 O13 Al1 -102.0(7) . . . 3 ?
 O12 Al4 O17 Al6 -107.5(9) . . . . ?
 O12 Al4 O17 Al7 72.8(7) . . . . ?
 O8 C8 C9 C14 174.5(18) . . . . ?
 O8 C8 C9 C10 -5(3) . . . . ?
 O7 Al2 O11 Al4 101.8(11) . . . . ?
 O7 Al2 O11 Al1 -75.4(11) . . . 3 ?
 O7 Al2 O0O Al5 -99.2(12) . . . 4 ?
 O7 Al2 O0O Al1 79.9(11) . . . . ?
 O7 Al2 O6 Al3 80.2(11) . . . . ?
 O7 Al2 O6 Al3 -88.2(11) . . . 4 ?
 O7 C8 C9 C14 -5(3) . . . . ?
 O7 C8 C9 C10 175.9(15) . . . . ?
 O4 Al3 O6 Al2 -107.3(11) . . . . ?
 O4 Al3 O6 Al3 63.3(10) . . . 4 ?
 O4 Al3 O5 Al1 -179.9(10) . . . 3 ?
 C48 C49 C54 C53 179.1(17) . . . . ?
 O26 S2 C25 C26 16.4(14) . . . . ?
 O26 S2 C25 C24 -167.0(12) . . . . ?
 O26 S2 N2 C31 166(3) . . . . ?
 O26 S2 N2 C30 -42(4) . . . . ?
 O013 C21 C22 C27 -170(2) . . . . ?
 O013 C21 C22 C23 13(3) . . . . ?
 O25 S2 C25 C26 147.2(12) . . . . ?
 O25 S2 C25 C24 -36.3(14) . . . . ?
 O25 S2 N2 C31 36(3) . . . . ?
 O25 S2 N2 C30 -172(3) . . . . ?
 C8 C9 C14 C13 -179.3(18) . . . . ?
 C8 C9 C10 C11 179.3(18) . . . . ?
 C21 C22 C23 C24 176.3(17) . . . . ?
 O24 S3 C52 C53 -159.0(17) . . . . ?
 O24 S3 C52 C51 22(2) . . . . ?
 O24 S3 N3 C57 168(3) . . . . ?
 O24 S3 N3 C58 -57(4) . . . . ?
 C53 C52 C51 C50 0.0 . . . . ?
 C52 S3 N3 C57 -81(3) . . . . ?
 C52 S3 N3 C58 54(4) . . . . ?
 C52 C53 C54 C49 0.0 . . . . ?
 C52 C51 C50 C49 0.0 . . . . ?
 C51 C50 C49 C48 -179.1(17) . . . . ?
 C51 C50 C49 C54 0.0 . . . . ?
 C50 C49 C54 C53 0.0 . . . . ?
 C54 C53 C52 S3 -178.5(14) . . . . ?
 C54 C53 C52 C51 0.0 . . . . ?
 C9 C14 C13 C12 0.0 . . . . ?
 C14 C9 C10 C11 0.0 . . . . ?
 C14 C13 C12 C11 0.0 . . . . ?
 C14 C13 C12 S1 179.0(15) . . . . ?
 C13 C12 C11 C10 0.0 . . . . ?
 C13 C12 S1 N1 89.2(14) . . . . ?
 C13 C12 S1 O9 -166.7(15) . . . . ?
 C13 C12 S1 O10 -21.7(19) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 S1 N1 C17 73(3) . . . . ?
 C12 S1 N1 C18 -72(3) . . . . ?
 C11 C12 S1 N1 -91.9(14) . . . . ?
 C11 C12 S1 O9 12.2(18) . . . . ?
 C11 C12 S1 O10 157.2(16) . . . . ?
 C10 C9 C14 C13 0.0 . . . . ?
 C25 S2 N2 C31 -80(3) . . . . ?
 C25 S2 N2 C30 72(4) . . . . ?
 C25 C26 C27 C22 0.0 . . . . ?
 C26 C25 C24 C23 0.0 . . . . ?
 C26 C27 C22 C21 -176.3(17) . . . . ?
 C26 C27 C22 C23 0.0 . . . . ?
 C27 C22 C23 C24 0.0 . . . . ?
 C22 C23 C24 C25 0.0 . . . . ?
 C24 C25 C26 C27 0.0 . . . . ?
 N2 S2 C25 C26 -98.1(18) . . . . ?
 N2 S2 C25 C24 78.5(18) . . . . ?
 N2 C31 C33 C35 180(5) . . . . ?
 N2 C31 C33 C34 84(6) . . . . ?
 N2 C30 C29 C28 -175(5) . . . . ?
 C1 C2 O2 C3 -59(6) . . . . ?
 C1 O1 C4 C3 79(5) . . . . ?
 C2 C1 O1 C4 -77(4) . . . . ?
 C2 O2 C3 C4 58(6) . . . . ?
 C31 N2 C30 C29 -111(6) . . . . ?
 O2 C3 C4 O1 -63(5) . . . . ?
 N3 S3 C52 C53 90.3(18) . . . . ?
 N3 S3 C52 C51 -88.2(18) . . . . ?
 N3 C57 C56 C55 167(4) . . . . ?
 O1 C1 C2 O2 62(4) . . . . ?
 O23 S3 C52 C53 -24.8(19) . . . . ?
 O23 S3 C52 C51 156.7(15) . . . . ?
 O23 S3 N3 C57 36(3) . . . . ?
 O23 S3 N3 C58 171(3) . . . . ?
 C30 N2 C31 C33 76(6) . . . . ?
 S1 C12 C11 C10 -178.9(15) . . . . ?
 S1 N1 C17 C16 111(4) . . . . ?
 S1 N1 C18 C19 -127(5) . . . . ?
 C57 N3 C58 C59 -118(5) . . . . ?
 N1 C17 C16 C15 161(4) . . . . ?
 N1 C18 C19 C20 -162(4) . . . . ?
 O9 S1 N1 C17 -28(4) . . . . ?
 O9 S1 N1 C18 -173(3) . . . . ?
 O10 S1 N1 C17 -177(3) . . . . ?
 O10 S1 N1 C18 39(4) . . . . ?
 C17 N1 C18 C19 96(7) . . . . ?
 C18 N1 C17 C16 -111(6) . . . . ?
 C58 N3 C57 C56 90(4) . . . . ?
 C60 C59 C58 N3 -161(5) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.079 0.116 0.891 156.8 27.6 ?
 2 0.116 0.421 0.891 156.8 26.3 ?
 3 -0.116 0.579 0.109 156.8 25.8 ?
 4 -0.079 0.884 0.109 156.8 24.5 ?
 5 0.250 0.750 1.000 245.4 39.0 ?
 6 0.104 0.852 0.685 12.3 1.3 ?
 7 0.148 0.604 0.315 12.3 1.3 ?
 8 0.250 0.250 0.385 85.2 19.8 ?
 9 0.250 0.750 0.500 19.9 1.7 ?
 10 0.384 0.079 0.891 156.8 25.5 ?
 11 0.421 0.384 0.891 156.8 24.2 ?
 12 0.352 0.896 0.315 12.3 1.3 ?
 13 0.396 0.648 0.685 12.3 1.4 ?
 14 0.579 0.616 0.109 156.8 28.0 ?
 15 0.616 0.921 0.109 156.8 26.6 ?
 16 0.750 0.250 0.000 245.4 39.0 ?
 17 0.604 0.352 0.315 12.3 1.3 ?
 18 0.648 0.104 0.685 12.3 1.3 ?
 19 0.750 0.750 0.615 85.2 19.8 ?
 20 0.750 0.250 0.500 19.9 1.7 ?
 21 0.852 0.396 0.685 12.3 1.3 ?
 22 0.896 0.148 0.315 12.3 1.4 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.680
_oxdiff_exptl_absorpt_empirical_full_min  0.296
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G1
;
PROBLEM:  Check Calcd Positive Resid. Density on      Pb32       2.99 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_PLAT241_SAlOC-1@G1
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C6 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT242_SAlOC-1@G1
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         O4 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT342_SAlOC-1@G1
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............      0.045 Ang.
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
# end Validation Reply Form
