data_SAlOC-1@G5
_audit_creation_date               2024-05-26
_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 H360 Al32 N12 O110 Pb6 S12, 2(C6 H6)'
_chemical_formula_sum              'C228 H372 Al32 N12 O110 Pb6 S12'
_chemical_formula_weight           7532.57
_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                     30.0020(4)
_cell_length_b                     30.0020(4)
_cell_length_c                     19.4409(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17499.1(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      17527
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        59.5410
_cell_measurement_theta_min        2.3570
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.208
_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      1.430
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7608
_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    0.0494
_diffrn_reflns_av_unetI/netI       0.0440
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         33
_diffrn_reflns_limit_k_min         -32
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              49850
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          52.046
_diffrn_reflns_theta_max           52.046
_diffrn_reflns_theta_min           2.354
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    107.00 147.00   0.50    0.60    --   75.38 125.00 150.00   80
  2  ω     94.00 146.00   0.50    0.60    --   75.38  93.00 146.00  104
  3  ω    -85.00  -4.00   0.50    0.60    --  -77.88  53.00 -77.00  162
  4  ω    -69.00 -36.00   0.50    0.60    --  -77.88  38.00   0.00   66
  5  ω    -34.00  -8.00   0.50    0.60    --  -77.88  38.00   0.00   52
  6  ω    -38.00  19.00   0.50    0.10    --   -1.25 -80.00 -75.00  114
  7  ω     -6.00  29.00   0.50    0.10    --   -1.25 -99.00 150.00   70
  8  ω   -128.00-101.00   0.50    0.60    --  -77.88 -99.00-120.00   54
  9  ω   -148.00-104.00   0.50    0.60    --  -77.88-125.00-180.00   88
;
_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        -0.0005788000
_diffrn_orient_matrix_UB_12        0.0371090000
_diffrn_orient_matrix_UB_13        -0.0382555000
_diffrn_orient_matrix_UB_21        0.0411543000
_diffrn_orient_matrix_UB_22        -0.0091483000
_diffrn_orient_matrix_UB_23        -0.0226619000
_diffrn_orient_matrix_UB_31        -0.0172789000
_diffrn_orient_matrix_UB_32        -0.0230360000
_diffrn_orient_matrix_UB_33        -0.0526348000
_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                  10320
_reflns_number_total               14877
_reflns_odcompleteness_completeness  99.88
_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           3.244
_refine_diff_density_min           -0.671
_refine_diff_density_rms           0.162
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.027
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       928
_refine_ls_number_reflns           14877
_refine_ls_number_restraints       581
_refine_ls_R_factor_all            0.1013
_refine_ls_R_factor_gt             0.0785
_refine_ls_restrained_S_all        1.047
_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)+(0.1678P)²+8.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2162
_refine_ls_wR_factor_ref           0.2421
_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
 N3-C56
 1.49 with sigma of 0.02
 C55-C54
 1.5 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 C55-C53
 2.5 with sigma of 0.02
 N1-C4
 1.49 with sigma of 0.02
 C39-C37
 1.5 with sigma of 0.02
 N3-C53
 1.49 with sigma of 0.02
 C37-C36
 1.5 with sigma of 0.02
 N2-C36
 1.49 with sigma of 0.02
 C35-C34
 1.5 with sigma of 0.02
 N2-C33
 1.49 with sigma of 0.02
 C57-C56
 1.5 with sigma of 0.02
 N1-C7
 1.49 with sigma of 0.02
 C38-C37
 1.5 with sigma of 0.02
 C34-C33
 1.5 with sigma of 0.02
 C8-C7
 1.5 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 C57-C58
 1.5 with sigma of 0.02
 C9-C8
 1.5 with sigma of 0.02
 C10-C8
 1.5 with sigma of 0.02
 C54-C53
 1.5 with sigma of 0.02
 C24-C23
 2.5 with sigma of 0.02
 C25-C23
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C18, C19, C2, C46, C40, C26, C22, C3, C31, C32, C27, C28, C29, C30, C1, C53,
 C52, C47, C48, C49, C50, C51, C16, C17, C12, C13, C14, C15, C43, C33, C21, C41,
  C44, C42, C36, C4, C7, C45, C20, C56, C34, C37, C23, C8, C5, C25, C6, C24,
 C35, C57, C39, C38, C58, C9, C10, C54, C87, C61, C59, C60, C11, C62, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, O9, O15, O12, O16, O10, O8, O19, O20, O14, O18, O25, O28, O29, O22, O17,
 O11, O24, O23, O27, O30, O26, O3, O4, O2, O21, O1, O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1, N2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S2, S1, S3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C2 \\sim C46 \\sim C40 \\sim C26 \\sim C22 \\sim C3 \\sim
C31 \\sim C32 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C1 \\sim C53 \\sim
C52 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C16 \\sim C17 \\sim
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C43 \\sim C33 \\sim C21 \\sim C41 \\sim
C44 \\sim C42 \\sim C36 \\sim C4 \\sim C7 \\sim C45 \\sim C20 \\sim C56 \\sim
C34 \\sim C37 \\sim C23 \\sim C8 \\sim C5 \\sim C25 \\sim C6 \\sim C24 \\sim
C35 \\sim C57 \\sim C39 \\sim C38 \\sim C58 \\sim C9 \\sim C10 \\sim C54 \\sim
C87 \\sim C61 \\sim C59 \\sim C60 \\sim C11 \\sim C62 \\sim C55: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim O9 \\sim O15 \\sim O12 \\sim O16 \\sim O10 \\sim O8 \\sim O19 \\sim
O20 \\sim O14 \\sim O18 \\sim O25 \\sim O28 \\sim O29 \\sim O22 \\sim O17 \\sim
O11 \\sim O24 \\sim O23 \\sim O27 \\sim O30 \\sim O26 \\sim O3 \\sim O4 \\sim
O2 \\sim O21 \\sim O1 \\sim O5 \\sim O6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N1 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S2 \\sim S1 \\sim S3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(S3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H22A(0.5) H22(0.5) H37C(0.5) H37D(0.5) H37A(0.5) H37B(0.5)
 H8A(0.5) H8B(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C87(0.5) H87(0.5) C61(0.5) H61(0.5) C59(0.5) H59(0.5)
 C60(0.5) H60(0.5) C11(0.5) H11(0.5) C62(0.5) H62(0.5)
6.a Riding coordinates:
 O10(H10), C4(H4A,H4B), C55(H55A,H55B,H55C)
6.b Ternary CH refined with riding coordinates:
 C19(H19), C2(H2), C40(H40), C22(H22A), C22(H22), C43(H43)
6.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C33(H33A,H33B), C36(H36A,H36B), C7(H7A,H7B), C56(H56A,H56B),
 C34(H34A,H34B), C37(H37C,H37D), C37(H37A,H37B), C8(H8A,H8B), C5(H5A,H5B),
 C57(H57A,H57B), C54(H54A,H54B)
6.d Aromatic/amide H refined with riding coordinates:
 O23(H23), C31(H31), C32(H32), C28(H28), C29(H29), C52(H52), C48(H48),
 C49(H49), C51(H51), C16(H16), C12(H12), C13(H13), C15(H15), C87(H87), C61(H61),
  C59(H59), C60(H60), C11(H11), C62(H62)
6.e Fitted hexagon refined as free rotating group:
 C31(C32,C27,C28,C29,C30), C52(C47,C48,C49,C50,C51), C16(C17,C12,C13,C14,C15),
 C87(C61,C59,C60,C11,C62)
6.f Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C),
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C6(H6A,H6B,H6C), C24(H24A,
 H24B,H24C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C),
 C58(H58A,H58B,H58C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.250000 0.250000 0.01818(3) 0.0727(2) Uani 1 4 d S T P . .
 Pb2 Pb 0.30817(2) 0.47675(2) 0.37729(2) 0.07220(17) Uani 1 1 d . . . . .
 Pb3 Pb 0.250000 0.250000 0.75701(4) 0.0888(3) Uani 1 4 d S T P . .
 Al1 Al 0.26645(8) 0.31488(8) 0.15768(12) 0.0624(5) Uani 1 1 d . . . . .
 Al2 Al 0.18713(8) 0.35497(8) 0.24974(12) 0.0627(5) Uani 1 1 d . . . . .
 Al3 Al 0.28543(8) 0.39135(8) 0.27845(12) 0.0628(5) Uani 1 1 d . . . . .
 Al4 Al 0.12789(8) 0.34311(8) 0.38790(12) 0.0659(6) Uani 1 1 d . . . . .
 Al8 Al 0.09774(8) 0.22593(8) 0.38750(12) 0.0651(6) Uani 1 1 d . . . . .
 Al6 Al 0.13286(9) 0.27979(9) 0.52469(13) 0.0726(6) Uani 1 1 d . . . . .
 Al5 Al 0.17543(8) 0.37569(8) 0.49758(13) 0.0714(6) Uani 1 1 d . . . . .
 S2 S 0.09096(10) 0.63744(11) 0.6001(2) 0.1089(10) Uani 1 1 d . . . . .
 Al7 Al 0.19317(10) 0.21627(10) 0.61715(13) 0.0780(7) Uani 1 1 d . . . . .
 S1 S 0.06553(11) 0.57058(10) 0.03922(19) 0.1087(9) Uani 1 1 d . . . . .
 O7 O 0.250000 0.250000 0.1332(5) 0.065(3) Uani 1 4 d S T P . .
 O9 O 0.21172(16) 0.31453(16) 0.1949(3) 0.0614(12) Uani 1 1 d . . . . .
 O15 O 0.28913(18) 0.40420(17) 0.3740(3) 0.0651(13) Uani 1 1 d . . . . .
 O12 O 0.16320(19) 0.39845(19) 0.1990(3) 0.0764(15) Uani 1 1 d . . . . .
 O16 O 0.14630(17) 0.33023(16) 0.3003(3) 0.0636(12) Uani 1 1 d . . . . .
 O10 O 0.28106(17) 0.37117(17) 0.1877(3) 0.0645(12) Uani 1 1 d . . . . .
 H10 H 0.301924 0.384733 0.159620 0.077 Uiso 1 1 d R U . . .
 O8 O 0.26811(18) 0.32290(17) 0.0674(3) 0.0693(13) Uani 1 1 d . . . . .
 O19 O 0.16723(17) 0.38881(17) 0.4040(3) 0.0681(13) Uani 1 1 d . . . . .
 O20 O 0.1485(2) 0.4271(2) 0.5290(3) 0.0790(15) Uani 1 1 d . . . . .
 O14 O 0.30031(18) 0.44767(17) 0.2605(3) 0.0692(13) Uani 1 1 d . . . . .
 O18 O 0.22839(17) 0.37988(16) 0.2993(2) 0.0633(12) Uani 1 1 d . . . . .
 O25 O 0.12016(18) 0.23345(18) 0.4756(3) 0.0715(14) Uani 1 1 d . . . . .
 O28 O 0.17900(19) 0.26854(19) 0.5773(3) 0.0738(14) Uani 1 1 d . . . . .
 O29 O 0.250000 0.250000 0.6413(5) 0.074(3) Uani 1 4 d S T P . .
 S3 S -0.0763(3) 0.2342(3) 0.7961(4) 0.215(3) Uani 1 1 d . U . . .
 O22 O 0.14328(19) 0.32685(18) 0.4754(3) 0.0706(13) Uani 1 1 d . . . . .
 O17 O 0.07468(19) 0.37017(19) 0.3856(3) 0.0698(14) Uani 1 1 d . . . . .
 O11 O 0.1120(2) 0.3617(2) 0.1356(3) 0.0817(16) Uani 1 1 d . . . . .
 O24 O 0.03826(19) 0.22713(19) 0.3858(3) 0.0745(15) Uani 1 1 d . . . . .
 O23 O 0.1865(2) 0.3563(2) 0.5867(3) 0.0818(16) Uani 1 1 d . . . . .
 H23 H 0.174863 0.374866 0.621902 0.098 Uiso 1 1 calc R U . . .
 O27 O 0.0880(2) 0.2869(2) 0.5838(3) 0.0868(17) Uani 1 1 d . . . . .
 O30 O 0.1857(2) 0.2121(2) 0.7069(3) 0.0887(17) Uani 1 1 d . . . . .
 O26 O 0.0325(2) 0.3006(3) 0.5117(4) 0.100(2) Uani 1 1 d . . . . .
 O3 O 0.0658(3) 0.6476(3) 0.5413(4) 0.114(2) Uani 1 1 d . . . . .
 O4 O 0.0737(3) 0.6472(3) 0.6669(5) 0.128(3) Uani 1 1 d . . . . .
 O2 O 0.0817(3) 0.6049(3) 0.0771(6) 0.142(3) Uani 1 1 d . . . . .
 O21 O 0.1570(4) 0.4272(3) 0.6425(4) 0.129(3) Uani 1 1 d . . . . .
 C18 C 0.1301(3) 0.3962(3) 0.1554(5) 0.077(2) Uani 1 1 d . U . . .
 C19 C 0.3005(4) 0.4726(3) 0.1993(6) 0.090(3) Uani 1 1 d . U . . .
 H19 H 0.297270 0.451648 0.159568 0.108 Uiso 1 1 calc R U . . .
 O1 O 0.0195(3) 0.5667(3) 0.0257(5) 0.129(3) Uani 1 1 d . . . . .
 C2 C 0.2706(4) 0.3654(3) 0.0314(5) 0.092(3) Uani 1 1 d . U . . .
 H2 H 0.294666 0.383756 0.052955 0.110 Uiso 1 1 calc R U . . .
 N1 N 0.0887(4) 0.5730(3) -0.0321(7) 0.130(4) Uani 1 1 d D . . . .
 C46 C 0.0464(4) 0.2900(3) 0.5677(5) 0.085(2) Uani 1 1 d . U . . .
 C40 C 0.0080(3) 0.1917(3) 0.3992(6) 0.090(2) Uani 1 1 d . U . . .
 H40 H 0.023559 0.168305 0.426876 0.108 Uiso 1 1 calc R U . . .
 C26 C 0.1453(3) 0.4449(3) 0.5879(5) 0.084(2) Uani 1 1 d . U . . .
 C22 C 0.0664(4) 0.4173(3) 0.3876(6) 0.096(3) Uani 1 1 d . U . . .
 H22A H 0.096882 0.428803 0.398553 0.115 Uiso 0.5 1 calc R U P A 2
 H22 H 0.091317 0.433244 0.411306 0.115 Uiso 0.5 1 calc R U P B 1
 N2 N 0.1368(4) 0.6646(4) 0.5944(8) 0.144(4) Uani 1 1 d D . . . .
 C3 C 0.2275(4) 0.3901(4) 0.0374(6) 0.106(3) Uani 1 1 d . U . . .
 H3A H 0.228078 0.416143 0.006955 0.159 Uiso 1 1 calc R U . . .
 H3B H 0.223404 0.400000 0.085080 0.159 Uiso 1 1 calc R U . . .
 H3C H 0.202876 0.370489 0.024265 0.159 Uiso 1 1 calc R U . . .
 C31 C 0.1238(2) 0.5610(2) 0.6533(3) 0.099(2) Uani 1 1 d G U . . .
 H31 H 0.128839 0.577797 0.693997 0.118 Uiso 1 1 calc R U . . .
 C32 C 0.1372(2) 0.5167(2) 0.6500(3) 0.100(2) Uani 1 1 d G U . . .
 H32 H 0.151416 0.503228 0.688456 0.120 Uiso 1 1 calc R U . . .
 C27 C 0.1299(2) 0.49210(16) 0.5905(3) 0.086(2) Uani 1 1 d G U . . .
 C28 C 0.1091(2) 0.5118(2) 0.5343(3) 0.091(2) Uani 1 1 d G U . . .
 H28 H 0.104123 0.494988 0.493586 0.109 Uiso 1 1 calc R U . . .
 C29 C 0.0957(2) 0.5561(2) 0.5376(3) 0.092(2) Uani 1 1 d G U . . .
 H29 H 0.081546 0.569557 0.499125 0.111 Uiso 1 1 calc R U . . .
 C30 C 0.1031(2) 0.58069(16) 0.5971(3) 0.091(2) Uani 1 1 d G U . . .
 C1 C 0.2837(4) 0.3551(4) -0.0404(5) 0.111(3) Uani 1 1 d . U . . .
 H1A H 0.259007 0.339989 -0.063805 0.166 Uiso 1 1 calc R U . . .
 H1B H 0.309921 0.335619 -0.040205 0.166 Uiso 1 1 calc R U . . .
 H1C H 0.290792 0.382822 -0.064664 0.166 Uiso 1 1 calc R U . . .
 C53 C -0.1143(11) 0.3133(12) 0.8163(19) 0.312(12) Uani 1 1 d D U . . .
 H53A H -0.117147 0.307598 0.766358 0.374 Uiso 1 1 calc R U . . .
 H53B H -0.097781 0.341708 0.821177 0.374 Uiso 1 1 calc R U . . .
 C52 C 0.0325(2) 0.2603(3) 0.6858(4) 0.116(3) Uani 1 1 d G U . . .
 H52 H 0.063817 0.258272 0.692675 0.140 Uiso 1 1 calc R U . . .
 C47 C 0.0158(2) 0.2758(3) 0.6236(3) 0.099(2) Uani 1 1 d G U . . .
 C48 C -0.0299(2) 0.2788(3) 0.6135(3) 0.120(3) Uani 1 1 d G U . . .
 H48 H -0.041353 0.289394 0.570964 0.144 Uiso 1 1 calc R U . . .
 C49 C -0.0590(2) 0.2661(3) 0.6656(4) 0.136(3) Uani 1 1 d G U . . .
 H49 H -0.090300 0.268082 0.658713 0.163 Uiso 1 1 calc R U . . .
 C50 C -0.0423(3) 0.2505(3) 0.7278(4) 0.138(3) Uani 1 1 d G U . . .
 C51 C 0.0035(3) 0.2476(3) 0.7379(3) 0.135(3) Uani 1 1 d G U . . .
 H51 H 0.014869 0.236959 0.780426 0.163 Uiso 1 1 calc R U . . .
 C16 C 0.1212(2) 0.51923(17) 0.1175(4) 0.110(3) Uani 1 1 d G U . . .
 H16 H 0.136551 0.546130 0.127600 0.132 Uiso 1 1 calc R U . . .
 C17 C 0.0832(2) 0.52010(18) 0.0765(4) 0.106(3) Uani 1 1 d G U . . .
 C12 C 0.0607(2) 0.4807(2) 0.0618(4) 0.109(3) Uani 1 1 d G U . . .
 H12 H 0.034781 0.481331 0.033810 0.131 Uiso 1 1 calc R U . . .
 C13 C 0.0761(2) 0.44052(18) 0.0881(4) 0.100(2) Uani 1 1 d G U . . .
 H13 H 0.060763 0.413618 0.078084 0.120 Uiso 1 1 calc R U . . .
 C14 C 0.1141(2) 0.43965(17) 0.1291(4) 0.085(2) Uani 1 1 d G U . . .
 C15 C 0.1366(2) 0.4790(2) 0.1438(4) 0.099(2) Uani 1 1 d G U . . .
 H15 H 0.162533 0.478416 0.171875 0.118 Uiso 1 1 calc R U . . .
 C43 C 0.1576(5) 0.1828(5) 0.7446(6) 0.120(3) Uani 1 1 d . U . . .
 H43 H 0.126937 0.183162 0.724423 0.144 Uiso 1 1 calc R U . . .
 C33 C 0.1579(7) 0.6625(7) 0.5244(10) 0.192(6) Uani 1 1 d D U . . .
 H33A H 0.147108 0.635530 0.500423 0.230 Uiso 1 1 calc R U . . .
 H33B H 0.190595 0.659674 0.529942 0.230 Uiso 1 1 calc R U . . .
 C21 C 0.3437(5) 0.4982(5) 0.1909(7) 0.129(4) Uani 1 1 d . U . . .
 H21A H 0.341427 0.518130 0.151181 0.194 Uiso 1 1 calc R U . . .
 H21B H 0.368311 0.477188 0.183784 0.194 Uiso 1 1 calc R U . . .
 H21C H 0.349385 0.515797 0.232498 0.194 Uiso 1 1 calc R U . . .
 C41 C -0.0067(5) 0.1717(5) 0.3311(8) 0.147(5) Uani 1 1 d . U . . .
 H41A H -0.034849 0.155674 0.337590 0.221 Uiso 1 1 calc R U . . .
 H41B H 0.016144 0.150983 0.314549 0.221 Uiso 1 1 calc R U . . .
 H41C H -0.010924 0.195567 0.297307 0.221 Uiso 1 1 calc R U . . .
 C44 C 0.1560(5) 0.1994(6) 0.8172(7) 0.146(5) Uani 1 1 d . U . . .
 H44A H 0.186281 0.206370 0.832867 0.218 Uiso 1 1 calc R U . . .
 H44B H 0.143097 0.176415 0.846938 0.218 Uiso 1 1 calc R U . . .
 H44C H 0.137612 0.226390 0.819434 0.218 Uiso 1 1 calc R U . . .
 C42 C -0.0322(4) 0.2086(5) 0.4392(9) 0.139(4) Uani 1 1 d . U . . .
 H42A H -0.049491 0.228910 0.410193 0.209 Uiso 1 1 calc R U . . .
 H42B H -0.022042 0.224392 0.480430 0.209 Uiso 1 1 calc R U . . .
 H42C H -0.050858 0.183255 0.452710 0.209 Uiso 1 1 calc R U . . .
 C36 C 0.1662(7) 0.6649(6) 0.6570(10) 0.181(5) Uani 1 1 d D U . . .
 H36A H 0.191513 0.644204 0.650413 0.217 Uiso 1 1 calc R U . . .
 H36B H 0.148981 0.654894 0.697716 0.217 Uiso 1 1 calc R U . . .
 C4 C 0.0771(7) 0.5450(6) -0.0878(8) 0.166(5) Uani 1 1 d D U . . .
 H4A H 0.048093 0.536611 -0.079864 0.199 Uiso 1 1 d R U . . .
 H4B H 0.095833 0.520901 -0.079934 0.199 Uiso 1 1 d R U . . .
 C7 C 0.1343(7) 0.5839(8) -0.0387(13) 0.216(7) Uani 1 1 d D U . . .
 H7A H 0.146888 0.564005 -0.074288 0.259 Uiso 1 1 calc R U . . .
 H7B H 0.148822 0.575894 0.005325 0.259 Uiso 1 1 calc R U . . .
 C45 C 0.1762(6) 0.1357(5) 0.7426(8) 0.146(5) Uani 1 1 d . U . . .
 H45A H 0.177039 0.125135 0.694901 0.220 Uiso 1 1 calc R U . . .
 H45B H 0.157151 0.115942 0.769953 0.220 Uiso 1 1 calc R U . . .
 H45C H 0.206459 0.135565 0.761653 0.220 Uiso 1 1 calc R U . . .
 C20 C 0.2606(5) 0.5040(5) 0.1999(8) 0.149(5) Uani 1 1 d . U . . .
 H20A H 0.261255 0.522084 0.241877 0.223 Uiso 1 1 calc R U . . .
 H20B H 0.233013 0.486628 0.198487 0.223 Uiso 1 1 calc R U . . .
 H20C H 0.261985 0.523655 0.159602 0.223 Uiso 1 1 calc R U . . .
 N3 N -0.0855(6) 0.2780(6) 0.8444(8) 0.215(10) Uani 1 1 d D . . . .
 C56 C -0.0541(9) 0.2859(11) 0.9009(14) 0.261(9) Uani 1 1 d D U . . .
 H56A H -0.046579 0.255710 0.917970 0.314 Uiso 1 1 calc R U . . .
 H56B H -0.072455 0.299702 0.937530 0.314 Uiso 1 1 calc R U . . .
 C34 C 0.1482(8) 0.7026(7) 0.4805(11) 0.201(6) Uani 1 1 d D U . . .
 H34A H 0.115715 0.704467 0.471934 0.242 Uiso 1 1 calc R U . . .
 H34B H 0.157353 0.729940 0.505316 0.242 Uiso 1 1 calc R U . . .
 C37 C 0.1834(7) 0.7123(6) 0.6685(12) 0.185(5) Uani 1 1 d D U . . .
 H37C H 0.201145 0.721965 0.628202 0.222 Uiso 0.5 1 calc R U P C 2
 H37D H 0.157987 0.733055 0.673814 0.222 Uiso 0.5 1 calc R U P C 2
 H37A H 0.205328 0.712814 0.706584 0.222 Uiso 0.5 1 calc R U P D 1
 H37B H 0.198126 0.723568 0.626343 0.222 Uiso 0.5 1 calc R U P D 1
 C23 C 0.0608(7) 0.4334(5) 0.3191(7) 0.171(5) Uani 1 1 d D U . . .
 H23A H 0.056133 0.465691 0.320110 0.257 Uiso 1 1 calc R U . . .
 H23B H 0.034923 0.418888 0.298022 0.257 Uiso 1 1 calc R U . . .
 H23C H 0.087562 0.426606 0.292084 0.257 Uiso 1 1 calc R U . . .
 C8 C 0.1483(9) 0.6293(8) -0.0556(13) 0.222(7) Uani 1 1 d D U . . .
 H8A H 0.180005 0.630217 -0.069709 0.266 Uiso 0.5 1 calc R U P E 2
 H8B H 0.143772 0.649803 -0.016300 0.266 Uiso 0.5 1 calc R U P E 2
 C5 C 0.0618(7) 0.5636(6) -0.1511(9) 0.177(5) Uani 1 1 d D U . . .
 H5A H 0.087435 0.577388 -0.174970 0.212 Uiso 1 1 calc R U . . .
 H5B H 0.040241 0.587704 -0.140494 0.212 Uiso 1 1 calc R U . . .
 O5 O -0.1160(5) 0.2272(6) 0.7645(7) 0.231(7) Uani 1 1 d . U . . .
 O6 O -0.0553(7) 0.2015(6) 0.8325(9) 0.232(8) Uani 1 1 d . U . . .
 C25 C 0.0442(9) 0.4269(10) 0.4478(10) 0.121(6) Uani 0.5 1 d D U P F 2
 H25A H 0.045342 0.459109 0.456272 0.181 Uiso 0.5 1 calc R U P F 2
 H25B H 0.058284 0.411102 0.486080 0.181 Uiso 0.5 1 calc R U P F 2
 H25C H 0.013000 0.417480 0.443705 0.181 Uiso 0.5 1 calc R U P F 2
 C6 C 0.0392(7) 0.5303(7) -0.2007(10) 0.199(6) Uani 1 1 d D U . . .
 H6A H 0.013910 0.544697 -0.223361 0.298 Uiso 1 1 calc R U . . .
 H6B H 0.028711 0.504328 -0.174646 0.298 Uiso 1 1 calc R U . . .
 H6C H 0.060836 0.520564 -0.235396 0.298 Uiso 1 1 calc R U . . .
 C24 C 0.0202(9) 0.4256(9) 0.4263(14) 0.124(6) Uani 0.5 1 d D U P F 1
 H24A H 0.018289 0.406089 0.466612 0.185 Uiso 0.5 1 calc R U P F 1
 H24B H -0.004547 0.419076 0.394969 0.185 Uiso 0.5 1 calc R U P F 1
 H24C H 0.018474 0.456797 0.441070 0.185 Uiso 0.5 1 calc R U P F 1
 C35 C 0.1720(9) 0.7002(9) 0.4141(12) 0.221(7) Uani 1 1 d D U . . .
 H35A H 0.154075 0.714575 0.378289 0.332 Uiso 1 1 calc R U . . .
 H35B H 0.177039 0.668917 0.401860 0.332 Uiso 1 1 calc R U . . .
 H35C H 0.200754 0.715523 0.418098 0.332 Uiso 1 1 calc R U . . .
 C57 C -0.0104(10) 0.3112(11) 0.9031(14) 0.263(8) Uani 1 1 d D U . . .
 H57A H -0.014943 0.341273 0.883284 0.315 Uiso 1 1 calc R U . . .
 H57B H 0.011761 0.295486 0.874164 0.315 Uiso 1 1 calc R U . . .
 C39 C 0.2121(13) 0.7135(14) 0.7323(17) 0.191(9) Uani 0.5 1 d D U P G 2
 H39A H 0.239058 0.730872 0.723188 0.287 Uiso 0.5 1 calc R U P G 2
 H39B H 0.220342 0.683010 0.745242 0.287 Uiso 0.5 1 calc R U P G 2
 H39C H 0.195340 0.727307 0.770030 0.287 Uiso 0.5 1 calc R U P G 2
 C38 C 0.1444(11) 0.7403(12) 0.686(2) 0.194(9) Uani 0.5 1 d D U P G 1
 H38A H 0.118124 0.721279 0.692080 0.290 Uiso 0.5 1 calc R U P G 1
 H38B H 0.138790 0.761463 0.648337 0.290 Uiso 0.5 1 calc R U P G 1
 H38C H 0.150279 0.756742 0.728392 0.290 Uiso 0.5 1 calc R U P G 1
 C58 C 0.0080(9) 0.3158(9) 0.9758(14) 0.250(9) Uani 1 1 d D U . . .
 H58A H 0.039507 0.307312 0.976204 0.375 Uiso 1 1 calc R U . . .
 H58B H -0.008754 0.296356 1.006918 0.375 Uiso 1 1 calc R U . . .
 H58C H 0.005000 0.346847 0.990969 0.375 Uiso 1 1 calc R U . . .
 C9 C 0.130(2) 0.6649(16) -0.102(3) 0.224(10) Uani 0.5 1 d D U P H 1
 H9A H 0.146261 0.692807 -0.094466 0.335 Uiso 0.5 1 calc R U P H 1
 H9B H 0.098322 0.669470 -0.092046 0.335 Uiso 0.5 1 calc R U P H 1
 H9C H 0.133483 0.655670 -0.150168 0.335 Uiso 0.5 1 calc R U P H 1
 C10 C 0.1179(19) 0.641(2) -0.115(2) 0.220(10) Uani 0.5 1 d D U P H 2
 H10A H 0.124916 0.621843 -0.154350 0.330 Uiso 0.5 1 calc R U P H 2
 H10B H 0.122184 0.672214 -0.127597 0.330 Uiso 0.5 1 calc R U P H 2
 H10C H 0.086824 0.636149 -0.101123 0.330 Uiso 0.5 1 calc R U P H 2
 C54 C -0.1617(12) 0.3219(11) 0.843(2) 0.316(11) Uani 1 1 d D U . . .
 H54A H -0.181769 0.297352 0.829417 0.379 Uiso 1 1 calc R U . . .
 H54B H -0.161405 0.323478 0.894344 0.379 Uiso 1 1 calc R U . . .
 C87 C 0.1499(6) 0.4536(6) -0.1728(7) 0.130(5) Uani 0.5 1 d G U P . .
 H87 H 0.167350 0.467285 -0.207646 0.156 Uiso 0.5 1 calc R U P . .
 C61 C 0.1105(7) 0.4319(6) -0.1900(6) 0.131(5) Uani 0.5 1 d G U P . .
 H61 H 0.101013 0.430797 -0.236567 0.157 Uiso 0.5 1 calc R U P . .
 C59 C 0.0849(6) 0.4119(6) -0.1390(9) 0.131(5) Uani 0.5 1 d G U P . .
 H59 H 0.057973 0.397109 -0.150701 0.157 Uiso 0.5 1 calc R U P . .
 C60 C 0.0987(6) 0.4136(6) -0.0708(8) 0.129(5) Uani 0.5 1 d G U P . .
 H60 H 0.081270 0.399909 -0.035913 0.155 Uiso 0.5 1 calc R U P . .
 C11 C 0.1381(6) 0.4353(6) -0.0536(6) 0.126(5) Uani 0.5 1 d G U P . .
 H11 H 0.147606 0.436397 -0.006990 0.151 Uiso 0.5 1 calc R U P . .
 C62 C 0.1637(5) 0.4553(6) -0.1046(9) 0.127(5) Uani 0.5 1 d G U P . .
 H62 H 0.190647 0.470085 -0.092855 0.152 Uiso 0.5 1 calc R U P . .
 C55 C -0.1776(10) 0.3656(11) 0.8136(19) 0.321(12) Uani 1 1 d D U . . .
 H55A H -0.198093 0.359684 0.775317 0.482 Uiso 1 1 d R U . . .
 H55B H -0.152233 0.383034 0.796937 0.482 Uiso 1 1 d R U . . .
 H55C H -0.193263 0.382274 0.849517 0.482 Uiso 1 1 d 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 O7 2.236(9) 4 ?
 Pb1 O7 2.236(9) 3 ?
 Pb1 O7 2.236(9) . ?
 Pb1 O7 2.236(9) 2 ?
 Pb1 O8 2.448(5) . ?
 Pb1 O8 2.448(5) 2 ?
 Pb1 O8 2.448(5) 3 ?
 Pb1 O8 2.448(5) 4 ?
 Pb2 O15 2.251(5) . ?
 Pb2 O14 2.444(5) . ?
 Pb2 O17 2.422(6) 4 ?
 Pb2 O24 2.478(6) 4 ?
 Pb2 O26 2.637(8) 4 ?
 Pb3 O29 2.249(10) . ?
 Pb3 O30 2.442(7) 2 ?
 Pb3 O30 2.442(7) 4 ?
 Pb3 O30 2.442(7) . ?
 Pb3 O30 2.442(7) 3 ?
 Al1 O7 2.064(3) . ?
 Al1 O7 2.064(3) 3 ?
 Al1 O7 2.064(3) 2 ?
 Al1 O7 2.064(3) 4 ?
 Al1 O9 1.794(5) . ?
 Al1 O9 1.800(5) 4 ?
 Al1 O10 1.840(6) . ?
 Al1 O8 1.772(6) . ?
 Al2 O9 1.776(5) . ?
 Al2 O12 1.786(6) . ?
 Al2 O16 1.737(6) . ?
 Al2 O18 1.737(5) . ?
 Al3 O15 1.900(6) . ?
 Al3 O16 1.806(5) 4 ?
 Al3 O10 1.869(6) . ?
 Al3 O14 1.782(6) . ?
 Al3 O18 1.792(6) . ?
 Al4 O15 1.904(6) 3 ?
 Al4 O16 1.832(6) . ?
 Al4 O19 1.836(6) . ?
 Al4 O22 1.828(6) . ?
 Al4 O17 1.792(6) . ?
 Al8 Al5 2.741(4) 3 ?
 Al8 O15 1.915(6) 3 ?
 Al8 O19 1.835(6) 3 ?
 Al8 O18 1.843(5) 3 ?
 Al8 O25 1.854(6) . ?
 Al8 O24 1.785(6) . ?
 Al6 O25 1.728(6) . ?
 Al6 O28 1.754(6) . ?
 Al6 O22 1.735(6) . ?
 Al6 O27 1.783(7) . ?
 Al5 O19 1.878(7) . ?
 Al5 O20 1.845(6) . ?
 Al5 O25 1.797(6) 4 ?
 Al5 O22 1.807(6) . ?
 Al5 O23 1.858(7) . ?
 S2 O3 1.402(8) . ?
 S2 O4 1.429(9) . ?
 S2 N2 1.603(12) . ?
 S2 C30 1.742(5) . ?
 Al7 O28 1.780(6) 3 ?
 Al7 O28 1.800(6) . ?
 Al7 O29 2.038(4) . ?
 Al7 O23 1.830(7) 3 ?
 Al7 O30 1.763(6) . ?
 S1 O2 1.355(9) . ?
 S1 O1 1.409(8) . ?
 S1 N1 1.554(14) . ?
 S1 C17 1.761(5) . ?
 O7 O7 0.000(18) 3 ?
 O7 O7 0.000(18) 4 ?
 O7 O7 0.000(18) 2 ?
 O12 C18 1.307(10) . ?
 O10 H10 0.9250 . ?
 O8 C2 1.456(10) . ?
 O20 C26 1.267(11) . ?
 O14 C19 1.405(11) . ?
 S3 C50 1.744(7) . ?
 S3 N3 1.638(16) . ?
 S3 O5 1.356(16) . ?
 S3 O6 1.36(2) . ?
 O17 C22 1.435(11) . ?
 O11 C18 1.231(11) . ?
 O24 C40 1.420(11) . ?
 O23 H23 0.9500 . ?
 O27 C46 1.290(12) . ?
 O30 C43 1.421(13) . ?
 O26 C46 1.209(12) . ?
 O21 C26 1.238(12) . ?
 C18 C14 1.480(10) . ?
 C19 H19 1.0000 . ?
 C19 C21 1.516(15) . ?
 C19 C20 1.524(16) . ?
 C2 H2 1.0000 . ?
 C2 C3 1.495(15) . ?
 C2 C1 1.483(14) . ?
 N1 C4 1.414(15) . ?
 N1 C7 1.410(16) . ?
 C46 C47 1.483(10) . ?
 C40 H40 1.0000 . ?
 C40 C41 1.519(17) . ?
 C40 C42 1.522(15) . ?
 C26 C27 1.489(11) . ?
 C22 H22A 1.0000 . ?
 C22 H22 1.0000 . ?
 C22 C23 1.427(16) . ?
 C22 C25 1.38(2) . ?
 C22 C24 1.60(2) . ?
 N2 C33 1.501(16) . ?
 N2 C36 1.502(15) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C31 H31 0.9500 . ?
 C31 C32 1.3900 . ?
 C31 C30 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C27 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9500 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 C29 C30 1.3900 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 N3 1.474(17) . ?
 C53 C54 1.536(19) . ?
 C52 H52 0.9500 . ?
 C52 C47 1.3900 . ?
 C52 C51 1.3900 . ?
 C47 C48 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C49 1.3900 . ?
 C49 H49 0.9500 . ?
 C49 C50 1.3900 . ?
 C50 C51 1.3900 . ?
 C51 H51 0.9500 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.3900 . ?
 C16 C15 1.3900 . ?
 C17 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.3900 . ?
 C14 C15 1.3900 . ?
 C15 H15 0.9500 . ?
 C43 H43 1.0000 . ?
 C43 C44 1.498(18) . ?
 C43 C45 1.522(19) . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C34 1.503(16) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C37 1.531(16) . ?
 C4 H4A 0.9185 . ?
 C4 H4B 0.9288 . ?
 C4 C5 1.427(15) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.464(17) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 N3 C56 1.466(17) . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 C57 1.517(18) . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 C35 1.478(17) . ?
 C37 H37C 0.9900 . ?
 C37 H37D 0.9900 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C39 1.510(19) . ?
 C37 C38 1.481(19) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.503(19) . ?
 C8 C10 1.510(19) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.546(16) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 C58 1.524(18) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.512(19) . ?
 C87 H87 0.9500 . ?
 C87 C61 1.3900 . ?
 C87 C62 1.3900 . ?
 C61 H61 0.9500 . ?
 C61 C59 1.3900 . ?
 C59 H59 0.9500 . ?
 C59 C60 1.3900 . ?
 C60 H60 0.9500 . ?
 C60 C11 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9799 . ?
 C55 H55C 0.9799 . ?

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
 O7 Pb1 O7 0.0 4 . ?
 O7 Pb1 O7 0.0 . 2 ?
 O7 Pb1 O7 0.0 4 2 ?
 O7 Pb1 O7 0.0 4 3 ?
 O7 Pb1 O7 0.0 . 3 ?
 O7 Pb1 O7 0.0 3 2 ?
 O7 Pb1 O8 67.00(12) 3 4 ?
 O7 Pb1 O8 67.00(12) 2 3 ?
 O7 Pb1 O8 67.00(12) . 3 ?
 O7 Pb1 O8 67.00(12) . 2 ?
 O7 Pb1 O8 67.00(12) . 4 ?
 O7 Pb1 O8 67.00(12) 2 2 ?
 O7 Pb1 O8 67.00(12) 4 2 ?
 O7 Pb1 O8 67.00(12) 4 . ?
 O7 Pb1 O8 67.00(12) 3 2 ?
 O7 Pb1 O8 67.00(12) . . ?
 O7 Pb1 O8 67.00(12) 4 3 ?
 O7 Pb1 O8 67.00(12) 3 . ?
 O7 Pb1 O8 67.00(12) 3 3 ?
 O7 Pb1 O8 67.00(12) 2 . ?
 O7 Pb1 O8 67.00(12) 4 4 ?
 O7 Pb1 O8 67.00(12) 2 4 ?
 O8 Pb1 O8 81.22(9) . 4 ?
 O8 Pb1 O8 81.22(9) 2 3 ?
 O8 Pb1 O8 81.22(9) . 3 ?
 O8 Pb1 O8 134.0(2) . 2 ?
 O8 Pb1 O8 81.22(9) 4 2 ?
 O8 Pb1 O8 134.0(2) 4 3 ?
 O15 Pb2 O14 66.66(18) . . ?
 O15 Pb2 O17 65.2(2) . 4 ?
 O15 Pb2 O24 65.0(2) . 4 ?
 O15 Pb2 O26 84.6(2) . 4 ?
 O14 Pb2 O24 84.41(18) . 4 ?
 O14 Pb2 O26 151.0(2) . 4 ?
 O17 Pb2 O14 84.78(17) 4 . ?
 O17 Pb2 O24 129.29(19) 4 4 ?
 O17 Pb2 O26 86.1(2) 4 4 ?
 O24 Pb2 O26 80.3(2) 4 4 ?
 O29 Pb3 O30 66.49(14) . . ?
 O29 Pb3 O30 66.49(14) . 4 ?
 O29 Pb3 O30 66.49(14) . 2 ?
 O29 Pb3 O30 66.49(14) . 3 ?
 O30 Pb3 O30 133.0(3) 3 4 ?
 O30 Pb3 O30 80.84(10) . 4 ?
 O30 Pb3 O30 80.84(10) 2 4 ?
 O30 Pb3 O30 80.84(10) . 3 ?
 O30 Pb3 O30 80.84(10) 2 3 ?
 O30 Pb3 O30 133.0(3) . 2 ?
 O7 Al1 O7 0.0(5) . 2 ?
 O7 Al1 O7 0.0(5) 3 4 ?
 O7 Al1 O7 0.0(5) . 4 ?
 O7 Al1 O7 0.0(5) . 3 ?
 O7 Al1 O7 0.0(5) 2 3 ?
 O7 Al1 O7 0.0(5) 2 4 ?
 O9 Al1 O7 82.4(2) . . ?
 O9 Al1 O7 82.3(2) 4 3 ?
 O9 Al1 O7 82.3(2) 4 4 ?
 O9 Al1 O7 82.3(2) 4 . ?
 O9 Al1 O7 82.4(2) . 4 ?
 O9 Al1 O7 82.4(2) . 2 ?
 O9 Al1 O7 82.3(2) 4 2 ?
 O9 Al1 O7 82.4(2) . 3 ?
 O9 Al1 O9 124.7(3) . 4 ?
 O9 Al1 O10 95.5(2) . . ?
 O9 Al1 O10 95.1(2) 4 . ?
 O10 Al1 O7 174.8(3) . 4 ?
 O10 Al1 O7 174.8(3) . . ?
 O10 Al1 O7 174.8(3) . 2 ?
 O10 Al1 O7 174.8(3) . 3 ?
 O8 Al1 O7 84.6(3) . 4 ?
 O8 Al1 O7 84.6(3) . 3 ?
 O8 Al1 O7 84.6(3) . 2 ?
 O8 Al1 O7 84.6(3) . . ?
 O8 Al1 O9 115.2(3) . . ?
 O8 Al1 O9 115.8(3) . 4 ?
 O8 Al1 O10 100.6(3) . . ?
 O9 Al2 O12 109.5(3) . . ?
 O16 Al2 O9 109.9(3) . . ?
 O16 Al2 O12 109.9(3) . . ?
 O16 Al2 O18 111.9(3) . . ?
 O18 Al2 O9 109.3(3) . . ?
 O18 Al2 O12 106.1(3) . . ?
 O16 Al3 O15 81.6(2) 4 . ?
 O16 Al3 O10 94.1(2) 4 . ?
 O10 Al3 O15 172.8(3) . . ?
 O14 Al3 O15 89.1(3) . . ?
 O14 Al3 O16 116.9(3) . 4 ?
 O14 Al3 O10 98.0(3) . . ?
 O14 Al3 O18 117.7(3) . . ?
 O18 Al3 O15 82.7(2) . . ?
 O18 Al3 O16 122.5(3) . 4 ?
 O18 Al3 O10 94.8(2) . . ?
 Al3 Al4 Pb2 64.06(7) 3 3 ?
 O15 Al4 Pb2 40.83(17) 3 3 ?
 O15 Al4 Al3 42.48(17) 3 3 ?
 O16 Al4 Pb2 99.25(18) . 3 ?
 O16 Al4 Al3 39.28(17) . 3 ?
 O16 Al4 O15 80.8(2) . 3 ?
 O16 Al4 O19 97.0(3) . . ?
 O19 Al4 Pb2 148.8(2) . 3 ?
 O19 Al4 Al3 136.3(2) . 3 ?
 O19 Al4 O15 170.0(3) . 3 ?
 O22 Al4 Pb2 102.3(2) . 3 ?
 O22 Al4 Al3 126.4(2) . 3 ?
 O22 Al4 O15 91.9(3) . 3 ?
 O22 Al4 O16 137.1(3) . . ?
 O22 Al4 O19 83.0(3) . . ?
 O17 Al4 Pb2 45.42(19) . 3 ?
 O17 Al4 Al3 94.4(2) . 3 ?
 O17 Al4 O15 86.1(3) . 3 ?
 O17 Al4 O16 110.0(3) . . ?
 O17 Al4 O19 103.8(3) . . ?
 O17 Al4 O22 111.6(3) . . ?
 Al3 Al8 Pb2 63.91(7) 3 3 ?
 Al5 Al8 Pb2 130.57(10) 3 3 ?
 Al5 Al8 Al3 155.88(12) 3 3 ?
 O15 Al8 Pb2 40.45(16) 3 3 ?
 O15 Al8 Al3 42.78(17) 3 3 ?
 O15 Al8 Al5 131.6(2) 3 3 ?
 O19 Al8 Pb2 150.2(2) 3 3 ?
 O19 Al8 Al3 136.1(2) 3 3 ?
 O19 Al8 Al5 43.0(2) 3 3 ?
 O19 Al8 O15 168.8(3) 3 3 ?
 O19 Al8 O18 96.9(3) 3 3 ?
 O19 Al8 O25 82.9(3) 3 . ?
 O18 Al8 Pb2 99.15(18) 3 3 ?
 O18 Al8 Al3 39.18(17) 3 3 ?
 O18 Al8 Al5 130.0(2) 3 3 ?
 O18 Al8 O15 81.0(2) 3 3 ?
 O18 Al8 O25 136.3(3) 3 . ?
 O25 Al8 Pb2 102.00(19) . 3 ?
 O25 Al8 Al3 125.6(2) . 3 ?
 O25 Al8 Al5 40.56(18) . 3 ?
 O25 Al8 O15 91.0(3) . 3 ?
 O24 Al8 Pb2 46.69(19) . 3 ?
 O24 Al8 Al3 95.2(2) . 3 ?
 O24 Al8 Al5 108.4(2) . 3 ?
 O24 Al8 O15 87.0(3) . 3 ?
 O24 Al8 O19 104.0(3) . 3 ?
 O24 Al8 O18 110.3(3) . 3 ?
 O24 Al8 O25 112.1(3) . . ?
 O25 Al6 O28 109.9(3) . . ?
 O25 Al6 O22 112.9(3) . . ?
 O25 Al6 O27 106.6(3) . . ?
 O28 Al6 O27 104.1(3) . . ?
 O22 Al6 O28 109.7(3) . . ?
 O22 Al6 O27 113.3(3) . . ?
 O20 Al5 O19 95.1(3) . . ?
 O20 Al5 O23 91.8(3) . . ?
 O25 Al5 O19 83.2(3) 4 . ?
 O25 Al5 O20 116.4(3) 4 . ?
 O25 Al5 O22 121.1(3) 4 . ?
 O25 Al5 O23 94.0(3) 4 . ?
 O22 Al5 O19 82.4(3) . . ?
 O22 Al5 O20 121.5(3) . . ?
 O22 Al5 O23 93.6(3) . . ?
 O23 Al5 O19 173.1(3) . . ?
 O3 S2 O4 120.1(5) . . ?
 O3 S2 N2 107.2(7) . . ?
 O3 S2 C30 107.3(4) . . ?
 O4 S2 N2 105.6(7) . . ?
 O4 S2 C30 107.8(5) . . ?
 N2 S2 C30 108.4(5) . . ?
 O28 Al7 O28 120.8(4) 3 . ?
 O28 Al7 O29 82.2(3) . . ?
 O28 Al7 O29 82.7(3) 3 . ?
 O28 Al7 O23 94.3(3) 3 3 ?
 O28 Al7 O23 95.4(3) . 3 ?
 O23 Al7 O29 174.4(4) 3 . ?
 O30 Al7 O28 117.2(3) . . ?
 O30 Al7 O28 117.9(3) . 3 ?
 O30 Al7 O29 85.0(4) . . ?
 O30 Al7 O23 100.5(3) . 3 ?
 O2 S1 O1 121.0(6) . . ?
 O2 S1 N1 106.8(7) . . ?
 O2 S1 C17 108.8(5) . . ?
 O1 S1 N1 106.1(6) . . ?
 O1 S1 C17 107.5(4) . . ?
 N1 S1 C17 105.8(5) . . ?
 Al1 O7 Pb1 103.3(3) 3 . ?
 Al1 O7 Pb1 103.3(3) . . ?
 Al1 O7 Pb1 103.3(3) 2 . ?
 Al1 O7 Pb1 103.3(3) 4 . ?
 Al1 O7 Al1 86.96(11) . 4 ?
 Al1 O7 Al1 86.96(11) 2 4 ?
 Al1 O7 Al1 86.96(11) . 3 ?
 Al1 O7 Al1 86.96(11) 2 3 ?
 Al1 O7 Al1 153.4(5) 4 3 ?
 Al1 O7 Al1 153.4(5) 2 . ?
 O7 O7 Pb1 0(10) 3 . ?
 O7 O7 Pb1 0(10) 2 . ?
 O7 O7 Pb1 0(10) 4 . ?
 O7 O7 Al1 0(10) 3 3 ?
 O7 O7 Al1 0(10) 3 . ?
 O7 O7 Al1 0(10) 2 2 ?
 O7 O7 Al1 0(10) 2 3 ?
 O7 O7 Al1 0(10) 4 3 ?
 O7 O7 Al1 0(10) 4 2 ?
 O7 O7 Al1 0(10) 4 . ?
 O7 O7 Al1 0(10) 4 4 ?
 O7 O7 Al1 0(10) 2 . ?
 O7 O7 Al1 0(10) 3 4 ?
 O7 O7 Al1 0(10) 2 4 ?
 O7 O7 Al1 0(10) 3 2 ?
 O7 O7 O7 0(10) 3 2 ?
 O7 O7 O7 0(10) 4 3 ?
 O7 O7 O7 0(10) 4 2 ?
 Al1 O9 Al1 104.4(3) . 3 ?
 Al2 O9 Al1 127.2(3) . 3 ?
 Al2 O9 Al1 128.2(3) . . ?
 Al3 O15 Pb2 103.8(2) . . ?
 Al3 O15 Al4 94.9(3) . 4 ?
 Al3 O15 Al8 94.0(3) . 4 ?
 Al4 O15 Pb2 105.6(2) 4 . ?
 Al4 O15 Al8 143.9(3) 4 4 ?
 Al8 O15 Pb2 106.1(2) 4 . ?
 C18 O12 Al2 128.8(6) . . ?
 Al2 O16 Al3 128.8(3) . 3 ?
 Al2 O16 Al4 130.4(3) . . ?
 Al3 O16 Al4 100.8(3) 3 . ?
 Al1 O10 Al3 127.8(3) . . ?
 Al1 O10 H10 112.2 . . ?
 Al3 O10 H10 111.6 . . ?
 Al1 O8 Pb1 105.0(2) . . ?
 C2 O8 Pb1 127.3(5) . . ?
 C2 O8 Al1 126.6(5) . . ?
 Al4 O19 Al5 95.3(3) . . ?
 Al8 O19 Al4 138.7(3) 4 . ?
 Al8 O19 Al5 95.1(3) 4 . ?
 C26 O20 Al5 133.4(7) . . ?
 Al3 O14 Pb2 100.4(2) . . ?
 C19 O14 Pb2 126.6(5) . . ?
 C19 O14 Al3 132.2(6) . . ?
 Al2 O18 Al3 129.6(3) . . ?
 Al2 O18 Al8 130.1(3) . 4 ?
 Al3 O18 Al8 100.3(3) . 4 ?
 Al6 O25 Al8 133.4(3) . . ?
 Al6 O25 Al5 129.3(3) . 3 ?
 Al5 O25 Al8 97.3(3) 3 . ?
 Al6 O28 Al7 128.7(4) . 4 ?
 Al6 O28 Al7 127.2(4) . . ?
 Al7 O28 Al7 103.1(3) 4 . ?
 Al7 O29 Pb3 103.3(3) 4 . ?
 Al7 O29 Pb3 103.3(3) 2 . ?
 Al7 O29 Pb3 103.3(3) . . ?
 Al7 O29 Pb3 103.3(3) 3 . ?
 Al7 O29 Al7 86.95(13) 4 2 ?
 Al7 O29 Al7 86.95(13) 3 2 ?
 Al7 O29 Al7 86.95(13) . 4 ?
 Al7 O29 Al7 86.95(13) . 3 ?
 Al7 O29 Al7 153.3(6) . 2 ?
 Al7 O29 Al7 153.3(6) 3 4 ?
 N3 S3 C50 108.0(6) . . ?
 O5 S3 C50 102.3(9) . . ?
 O5 S3 N3 103.7(12) . . ?
 O5 S3 O6 122.0(13) . . ?
 O6 S3 C50 109.0(10) . . ?
 O6 S3 N3 110.9(12) . . ?
 Al6 O22 Al4 133.3(3) . . ?
 Al6 O22 Al5 128.6(3) . . ?
 Al5 O22 Al4 98.1(3) . . ?
 Al4 O17 Pb2 102.8(3) . 3 ?
 C22 O17 Pb2 130.4(6) . 3 ?
 C22 O17 Al4 126.8(6) . . ?
 Al8 O24 Pb2 101.7(3) . 3 ?
 C40 O24 Pb2 129.1(5) . 3 ?
 C40 O24 Al8 128.3(6) . . ?
 Al5 O23 H23 115.0 . . ?
 Al7 O23 Al5 130.1(3) 4 . ?
 Al7 O23 H23 115.0 4 . ?
 C46 O27 Al6 125.6(6) . . ?
 Al7 O30 Pb3 105.1(3) . . ?
 C43 O30 Pb3 123.4(7) . . ?
 C43 O30 Al7 129.0(7) . . ?
 C46 O26 Pb2 162.0(7) . 3 ?
 O12 C18 C14 115.2(8) . . ?
 O11 C18 O12 125.6(9) . . ?
 O11 C18 C14 119.2(8) . . ?
 O14 C19 H19 108.6 . . ?
 O14 C19 C21 111.3(9) . . ?
 O14 C19 C20 108.7(9) . . ?
 C21 C19 H19 108.6 . . ?
 C21 C19 C20 111.0(10) . . ?
 C20 C19 H19 108.6 . . ?
 O8 C2 H2 108.5 . . ?
 O8 C2 C3 110.7(8) . . ?
 O8 C2 C1 106.4(9) . . ?
 C3 C2 H2 108.5 . . ?
 C1 C2 H2 108.5 . . ?
 C1 C2 C3 114.0(10) . . ?
 C4 N1 S1 123.0(12) . . ?
 C7 N1 S1 121.7(14) . . ?
 C7 N1 C4 108.0(17) . . ?
 O27 C46 C47 113.5(9) . . ?
 O26 C46 O27 124.9(9) . . ?
 O26 C46 C47 121.5(10) . . ?
 O24 C40 H40 109.1 . . ?
 O24 C40 C41 108.8(9) . . ?
 O24 C40 C42 110.5(9) . . ?
 C41 C40 H40 109.1 . . ?
 C41 C40 C42 110.2(11) . . ?
 C42 C40 H40 109.1 . . ?
 O20 C26 C27 117.2(9) . . ?
 O21 C26 O20 124.8(9) . . ?
 O21 C26 C27 117.8(8) . . ?
 O17 C22 H22A 100.9 . . ?
 O17 C22 H22 110.8 . . ?
 O17 C22 C24 108.5(12) . . ?
 C23 C22 O17 109.2(10) . . ?
 C23 C22 H22A 100.9 . . ?
 C23 C22 H22 110.8 . . ?
 C23 C22 C24 106.5(13) . . ?
 C25 C22 O17 108.3(15) . . ?
 C25 C22 H22A 100.9 . . ?
 C25 C22 C23 131.6(15) . . ?
 C24 C22 H22 110.8 . . ?
 C33 N2 S2 113.8(12) . . ?
 C36 N2 S2 116.7(13) . . ?
 C36 N2 C33 119.2(15) . . ?
 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 . . ?
 C32 C31 H31 120.0 . . ?
 C32 C31 C30 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C27 C32 C31 120.0 . . ?
 C27 C32 H32 120.0 . . ?
 C32 C27 C26 118.9(6) . . ?
 C28 C27 C26 121.1(6) . . ?
 C28 C27 C32 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C31 C30 S2 118.9(4) . . ?
 C29 C30 S2 120.9(4) . . ?
 C29 C30 C31 120.0 . . ?
 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 . . ?
 H53A C53 H53B 106.6 . . ?
 N3 C53 H53A 106.7 . . ?
 N3 C53 H53B 106.7 . . ?
 N3 C53 C54 122(3) . . ?
 C54 C53 H53A 106.7 . . ?
 C54 C53 H53B 106.7 . . ?
 C47 C52 H52 120.0 . . ?
 C47 C52 C51 120.0 . . ?
 C51 C52 H52 120.0 . . ?
 C52 C47 C46 120.7(7) . . ?
 C48 C47 C46 119.2(7) . . ?
 C48 C47 C52 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C49 C48 H48 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C48 C49 C50 120.0 . . ?
 C50 C49 H49 120.0 . . ?
 C49 C50 S3 123.0(7) . . ?
 C51 C50 S3 116.9(7) . . ?
 C51 C50 C49 120.0 . . ?
 C52 C51 H51 120.0 . . ?
 C50 C51 C52 120.0 . . ?
 C50 C51 H51 120.0 . . ?
 C17 C16 H16 120.0 . . ?
 C17 C16 C15 120.0 . . ?
 C15 C16 H16 120.0 . . ?
 C16 C17 S1 119.9(4) . . ?
 C16 C17 C12 120.0 . . ?
 C12 C17 S1 120.0(4) . . ?
 C17 C12 H12 120.0 . . ?
 C13 C12 C17 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C13 C14 C18 118.7(5) . . ?
 C13 C14 C15 120.0 . . ?
 C15 C14 C18 121.3(5) . . ?
 C16 C15 H15 120.0 . . ?
 C14 C15 C16 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 O30 C43 H43 109.7 . . ?
 O30 C43 C44 107.4(11) . . ?
 O30 C43 C45 110.1(11) . . ?
 C44 C43 H43 109.7 . . ?
 C44 C43 C45 110.2(12) . . ?
 C45 C43 H43 109.7 . . ?
 N2 C33 H33A 108.9 . . ?
 N2 C33 H33B 108.9 . . ?
 N2 C33 C34 113.6(17) . . ?
 H33A C33 H33B 107.7 . . ?
 C34 C33 H33A 108.9 . . ?
 C34 C33 H33B 108.9 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 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 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 N2 C36 H36A 109.9 . . ?
 N2 C36 H36B 109.9 . . ?
 N2 C36 C37 108.7(15) . . ?
 H36A C36 H36B 108.3 . . ?
 C37 C36 H36A 109.9 . . ?
 C37 C36 H36B 109.9 . . ?
 N1 C4 H4A 105.6 . . ?
 N1 C4 H4B 100.8 . . ?
 N1 C4 C5 120.4(15) . . ?
 H4A C4 H4B 109.4 . . ?
 C5 C4 H4A 87.0 . . ?
 C5 C4 H4B 129.9 . . ?
 N1 C7 H7A 107.1 . . ?
 N1 C7 H7B 107.1 . . ?
 N1 C7 C8 121(2) . . ?
 H7A C7 H7B 106.8 . . ?
 C8 C7 H7A 107.1 . . ?
 C8 C7 H7B 107.1 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C53 N3 S3 118(2) . . ?
 C56 N3 S3 117(2) . . ?
 C56 N3 C53 123(2) . . ?
 N3 C56 H56A 104.5 . . ?
 N3 C56 H56B 104.5 . . ?
 N3 C56 C57 131(2) . . ?
 H56A C56 H56B 105.7 . . ?
 C57 C56 H56A 104.5 . . ?
 C57 C56 H56B 104.5 . . ?
 C33 C34 H34A 109.4 . . ?
 C33 C34 H34B 109.4 . . ?
 H34A C34 H34B 108.0 . . ?
 C35 C34 C33 111.3(19) . . ?
 C35 C34 H34A 109.4 . . ?
 C35 C34 H34B 109.4 . . ?
 C36 C37 H37C 109.8 . . ?
 C36 C37 H37D 109.8 . . ?
 C36 C37 H37A 110.3 . . ?
 C36 C37 H37B 110.3 . . ?
 H37C C37 H37D 108.2 . . ?
 H37A C37 H37B 108.6 . . ?
 C39 C37 C36 109(2) . . ?
 C39 C37 H37C 109.8 . . ?
 C39 C37 H37D 109.8 . . ?
 C38 C37 C36 107(2) . . ?
 C38 C37 H37A 110.3 . . ?
 C38 C37 H37B 110.3 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C7 C8 H8A 111.3 . . ?
 C7 C8 H8B 111.3 . . ?
 C7 C8 C9 134(3) . . ?
 C7 C8 C10 102(3) . . ?
 H8A C8 H8B 109.2 . . ?
 C10 C8 H8A 111.3 . . ?
 C10 C8 H8B 111.3 . . ?
 C4 C5 H5A 108.5 . . ?
 C4 C5 H5B 108.5 . . ?
 C4 C5 C6 115.1(16) . . ?
 H5A C5 H5B 107.5 . . ?
 C6 C5 H5A 108.5 . . ?
 C6 C5 H5B 108.5 . . ?
 C22 C25 H25A 109.5 . . ?
 C22 C25 H25B 109.5 . . ?
 C22 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 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 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C56 C57 H57A 109.1 . . ?
 C56 C57 H57B 109.1 . . ?
 C56 C57 C58 113(2) . . ?
 H57A C57 H57B 107.8 . . ?
 C58 C57 H57A 109.1 . . ?
 C58 C57 H57B 109.1 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 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 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C53 C54 H54A 110.2 . . ?
 C53 C54 H54B 110.2 . . ?
 H54A C54 H54B 108.5 . . ?
 C55 C54 C53 107.8(17) . . ?
 C55 C54 H54A 110.2 . . ?
 C55 C54 H54B 110.2 . . ?
 C61 C87 H87 120.0 . . ?
 C61 C87 C62 120.0 . . ?
 C62 C87 H87 120.0 . . ?
 C87 C61 H61 120.0 . . ?
 C59 C61 C87 120.0 . . ?
 C59 C61 H61 120.0 . . ?
 C61 C59 H59 120.0 . . ?
 C60 C59 C61 120.0 . . ?
 C60 C59 H59 120.0 . . ?
 C59 C60 H60 120.0 . . ?
 C59 C60 C11 120.0 . . ?
 C11 C60 H60 120.0 . . ?
 C60 C11 H11 120.0 . . ?
 C62 C11 C60 120.0 . . ?
 C62 C11 H11 120.0 . . ?
 C87 C62 H62 120.0 . . ?
 C11 C62 C87 120.0 . . ?
 C11 C62 H62 120.0 . . ?
 C54 C55 H55A 109.6 . . ?
 C54 C55 H55B 110.1 . . ?
 C54 C55 H55C 108.7 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 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 O8 C2 C3 95.3(9) . . . . ?
 Pb1 O8 C2 C1 -29.1(12) . . . . ?
 Pb2 Al4 O16 Al2 152.0(3) 3 . . . ?
 Pb2 Al4 O16 Al3 -25.9(2) 3 . . 3 ?
 Pb2 Al4 O19 Al8 -161.7(3) 3 . . 4 ?
 Pb2 Al4 O19 Al5 94.3(4) 3 . . . ?
 Pb2 Al4 O22 Al6 40.7(5) 3 . . . ?
 Pb2 Al4 O22 Al5 -140.5(2) 3 . . . ?
 Pb2 Al4 O17 C22 -179.3(8) 3 . . . ?
 Pb2 Al8 O25 Al6 -38.3(5) 3 . . . ?
 Pb2 Al8 O25 Al5 140.72(19) 3 . . 3 ?
 Pb2 Al8 O24 C40 -169.4(8) 3 . . . ?
 Pb2 O14 C19 C21 59.4(11) . . . . ?
 Pb2 O14 C19 C20 -63.2(12) . . . . ?
 Pb2 O17 C22 C23 -82.8(12) 3 . . . ?
 Pb2 O17 C22 C25 66.0(17) 3 . . . ?
 Pb2 O17 C22 C24 32.9(16) 3 . . . ?
 Pb2 O24 C40 C41 95.7(10) 3 . . . ?
 Pb2 O24 C40 C42 -25.4(13) 3 . . . ?
 Pb2 O26 C46 O27 39(3) 3 . . . ?
 Pb2 O26 C46 C47 -135.8(19) 3 . . . ?
 Pb3 O30 C43 C44 32.6(14) . . . . ?
 Pb3 O30 C43 C45 -87.4(12) . . . . ?
 Al1 O8 C2 C3 -71.0(11) . . . . ?
 Al1 O8 C2 C1 164.7(7) . . . . ?
 Al2 O12 C18 O11 -8.3(13) . . . . ?
 Al2 O12 C18 C14 171.5(5) . . . . ?
 Al3 Al4 O16 Al2 177.9(6) 3 . . . ?
 Al3 Al4 O19 Al8 -41.3(7) 3 . . 4 ?
 Al3 Al4 O19 Al5 -145.4(2) 3 . . . ?
 Al3 Al4 O22 Al6 -26.0(6) 3 . . . ?
 Al3 Al4 O22 Al5 152.78(18) 3 . . . ?
 Al3 Al4 O17 Pb2 46.16(19) 3 . . 3 ?
 Al3 Al4 O17 C22 -133.2(7) 3 . . . ?
 Al3 Al8 O25 Al6 28.1(6) 3 . . . ?
 Al3 Al8 O25 Al5 -152.90(18) 3 . . 3 ?
 Al3 Al8 O24 Pb2 -46.2(2) 3 . . 3 ?
 Al3 Al8 O24 C40 144.5(7) 3 . . . ?
 Al3 O14 C19 C21 -133.1(9) . . . . ?
 Al3 O14 C19 C20 104.4(11) . . . . ?
 Al4 O17 C22 C23 96.4(12) . . . . ?
 Al4 O17 C22 C25 -114.8(14) . . . . ?
 Al4 O17 C22 C24 -147.9(13) . . . . ?
 Al8 O24 C40 C41 -97.7(10) . . . . ?
 Al8 O24 C40 C42 141.1(9) . . . . ?
 Al6 O27 C46 O26 -21.1(15) . . . . ?
 Al6 O27 C46 C47 154.4(6) . . . . ?
 Al5 Al8 O25 Al6 -179.0(6) 3 . . . ?
 Al5 Al8 O24 Pb2 128.90(17) 3 . . 3 ?
 Al5 Al8 O24 C40 -40.5(8) 3 . . . ?
 Al5 O20 C26 O21 -8.6(16) . . . . ?
 Al5 O20 C26 C27 165.9(6) . . . . ?
 S2 N2 C33 C34 98.1(18) . . . . ?
 S2 N2 C36 C37 -136.0(14) . . . . ?
 Al7 O30 C43 C44 -167.7(9) . . . . ?
 Al7 O30 C43 C45 72.3(14) . . . . ?
 S1 N1 C4 C5 120.5(17) . . . . ?
 S1 N1 C7 C8 -98(2) . . . . ?
 S1 C17 C12 C13 176.4(6) . . . . ?
 O7 Al1 O9 Al1 -16.3(3) 3 . . 3 ?
 O7 Al1 O9 Al1 -16.3(3) 4 . . 3 ?
 O7 Al1 O9 Al1 -16.3(3) . . . 3 ?
 O7 Al1 O9 Al1 -16.3(3) 2 . . 3 ?
 O7 Al1 O9 Al2 169.0(4) 2 . . . ?
 O7 Al1 O9 Al2 169.0(4) . . . . ?
 O7 Al1 O9 Al2 169.0(4) 3 . . . ?
 O7 Al1 O9 Al2 169.0(4) 4 . . . ?
 O7 Al1 O8 Pb1 -0.32(18) 3 . . . ?
 O7 Al1 O8 Pb1 -0.32(18) . . . . ?
 O7 Al1 O8 Pb1 -0.32(18) 4 . . . ?
 O7 Al1 O8 Pb1 -0.32(18) 2 . . . ?
 O7 Al1 O8 C2 168.4(7) 4 . . . ?
 O7 Al1 O8 C2 168.4(7) 2 . . . ?
 O7 Al1 O8 C2 168.4(7) 3 . . . ?
 O7 Al1 O8 C2 168.4(7) . . . . ?
 O9 Al1 O9 Al1 -91.4(3) 4 . . 3 ?
 O9 Al1 O9 Al2 93.8(4) 4 . . . ?
 O9 Al1 O10 Al3 61.7(4) . . . . ?
 O9 Al1 O10 Al3 -63.9(4) 4 . . . ?
 O9 Al1 O8 Pb1 78.4(3) 4 . . . ?
 O9 Al1 O8 Pb1 -79.4(3) . . . . ?
 O9 Al1 O8 C2 89.4(7) . . . . ?
 O9 Al1 O8 C2 -112.8(7) 4 . . . ?
 O9 Al2 O12 C18 64.3(7) . . . . ?
 O9 Al2 O16 Al3 -34.6(5) . . . 3 ?
 O9 Al2 O16 Al4 148.0(4) . . . . ?
 O9 Al2 O18 Al3 32.6(5) . . . . ?
 O9 Al2 O18 Al8 -147.9(4) . . . 4 ?
 O15 Al3 O14 Pb2 -0.1(2) . . . . ?
 O15 Al3 O14 C19 -170.0(8) . . . . ?
 O15 Al3 O18 Al2 -169.5(4) . . . . ?
 O15 Al3 O18 Al8 10.9(3) . . . 4 ?
 O15 Al4 O16 Al2 -171.4(4) 3 . . . ?
 O15 Al4 O16 Al3 10.7(3) 3 . . 3 ?
 O15 Al4 O19 Al8 36.3(19) 3 . . 4 ?
 O15 Al4 O19 Al5 -67.7(16) 3 . . . ?
 O15 Al4 O22 Al6 0.9(5) 3 . . . ?
 O15 Al4 O22 Al5 179.6(3) 3 . . . ?
 O15 Al4 O17 Pb2 4.5(2) 3 . . 3 ?
 O15 Al4 O17 C22 -174.9(7) 3 . . . ?
 O15 Al8 O25 Al6 1.0(5) 3 . . . ?
 O15 Al8 O25 Al5 180.0(3) 3 . . 3 ?
 O15 Al8 O24 Pb2 -4.1(2) 3 . . 3 ?
 O15 Al8 O24 C40 -173.5(8) 3 . . . ?
 O12 Al2 O9 Al1 84.9(4) . . . . ?
 O12 Al2 O9 Al1 -88.7(4) . . . 3 ?
 O12 Al2 O16 Al3 86.0(4) . . . 3 ?
 O12 Al2 O16 Al4 -91.4(4) . . . . ?
 O12 Al2 O18 Al3 -85.5(4) . . . . ?
 O12 Al2 O18 Al8 94.1(4) . . . 4 ?
 O12 C18 C14 C13 -173.5(6) . . . . ?
 O12 C18 C14 C15 7.5(10) . . . . ?
 O16 Al2 O9 Al1 -154.2(3) . . . . ?
 O16 Al2 O9 Al1 32.2(4) . . . 3 ?
 O16 Al2 O12 C18 -56.6(8) . . . . ?
 O16 Al2 O18 Al3 154.6(4) . . . . ?
 O16 Al2 O18 Al8 -25.8(5) . . . 4 ?
 O16 Al3 O15 Pb2 117.5(3) 4 . . . ?
 O16 Al3 O15 Al4 10.1(2) 4 . . 4 ?
 O16 Al3 O15 Al8 -134.8(3) 4 . . 4 ?
 O16 Al3 O10 Al1 62.3(4) 4 . . . ?
 O16 Al3 O14 Pb2 -80.3(3) 4 . . . ?
 O16 Al3 O14 C19 109.9(8) 4 . . . ?
 O16 Al3 O18 Al2 -94.3(4) 4 . . . ?
 O16 Al3 O18 Al8 86.1(3) 4 . . 4 ?
 O16 Al4 O19 Al8 -40.6(6) . . . 4 ?
 O16 Al4 O19 Al5 -144.6(2) . . . . ?
 O16 Al4 O22 Al6 -77.7(6) . . . . ?
 O16 Al4 O22 Al5 101.1(4) . . . . ?
 O16 Al4 O17 Pb2 83.2(3) . . . 3 ?
 O16 Al4 O17 C22 -96.1(7) . . . . ?
 O10 Al1 O9 Al1 168.5(3) . . . 3 ?
 O10 Al1 O9 Al2 -6.3(4) . . . . ?
 O10 Al1 O8 Pb1 179.4(2) . . . . ?
 O10 Al1 O8 C2 -11.9(7) . . . . ?
 O10 Al3 O14 Pb2 -179.0(2) . . . . ?
 O10 Al3 O14 C19 11.1(8) . . . . ?
 O10 Al3 O18 Al2 3.7(4) . . . . ?
 O10 Al3 O18 Al8 -176.0(3) . . . 4 ?
 O8 Al1 O9 Al1 64.1(3) . . . 3 ?
 O8 Al1 O9 Al2 -110.6(4) . . . . ?
 O8 Al1 O10 Al3 178.6(4) . . . . ?
 O19 Al4 O16 Al2 -1.3(4) . . . . ?
 O19 Al4 O16 Al3 -179.2(3) . . . 3 ?
 O19 Al4 O22 Al6 -170.5(5) . . . . ?
 O19 Al4 O22 Al5 8.2(3) . . . . ?
 O19 Al4 O17 Pb2 -173.9(2) . . . 3 ?
 O19 Al4 O17 C22 6.8(8) . . . . ?
 O19 Al8 O25 Al6 171.6(5) 3 . . . ?
 O19 Al8 O25 Al5 -9.4(3) 3 . . 3 ?
 O19 Al8 O24 Pb2 173.6(2) 3 . . 3 ?
 O19 Al8 O24 C40 4.2(8) 3 . . . ?
 O19 Al5 O20 C26 -170.9(9) . . . . ?
 O19 Al5 O22 Al4 -8.1(3) . . . . ?
 O19 Al5 O22 Al6 170.8(4) . . . . ?
 O20 Al5 O19 Al4 -113.2(3) . . . . ?
 O20 Al5 O19 Al8 106.8(3) . . . 4 ?
 O20 Al5 O22 Al4 83.3(4) . . . . ?
 O20 Al5 O22 Al6 -97.9(5) . . . . ?
 O20 Al5 O23 Al7 -176.3(5) . . . 4 ?
 O20 C26 C27 C32 -162.6(7) . . . . ?
 O20 C26 C27 C28 16.3(11) . . . . ?
 O14 Al3 O15 Pb2 0.2(3) . . . . ?
 O14 Al3 O15 Al4 -107.3(3) . . . 4 ?
 O14 Al3 O15 Al8 107.8(3) . . . 4 ?
 O14 Al3 O10 Al1 -179.7(3) . . . . ?
 O14 Al3 O18 Al2 105.4(4) . . . . ?
 O14 Al3 O18 Al8 -74.3(3) . . . 4 ?
 O18 Al2 O9 Al1 155.3(3) . . . 3 ?
 O18 Al2 O9 Al1 -31.0(4) . . . . ?
 O18 Al2 O12 C18 -177.8(7) . . . . ?
 O18 Al2 O16 Al3 -156.3(3) . . . 3 ?
 O18 Al2 O16 Al4 26.3(5) . . . . ?
 O18 Al3 O15 Pb2 -118.0(3) . . . . ?
 O18 Al3 O15 Al4 134.6(3) . . . 4 ?
 O18 Al3 O15 Al8 -10.3(2) . . . 4 ?
 O18 Al3 O10 Al1 -60.8(4) . . . . ?
 O18 Al3 O14 Pb2 81.2(3) . . . . ?
 O18 Al3 O14 C19 -88.7(8) . . . . ?
 O18 Al8 O25 Al6 79.0(6) 3 . . . ?
 O18 Al8 O25 Al5 -102.0(4) 3 . . 3 ?
 O18 Al8 O24 Pb2 -83.4(3) 3 . . 3 ?
 O18 Al8 O24 C40 107.2(7) 3 . . . ?
 O25 Al8 O24 Pb2 85.7(3) . . . 3 ?
 O25 Al8 O24 C40 -83.7(8) . . . . ?
 O25 Al6 O28 Al7 158.8(4) . . . 4 ?
 O25 Al6 O28 Al7 -34.4(5) . . . . ?
 O25 Al6 O22 Al4 22.1(6) . . . . ?
 O25 Al6 O22 Al5 -156.3(4) . . . . ?
 O25 Al6 O27 C46 -54.3(8) . . . . ?
 O25 Al5 O19 Al4 130.7(3) 4 . . . ?
 O25 Al5 O19 Al8 -9.3(3) 4 . . 4 ?
 O25 Al5 O20 C26 -85.9(9) 4 . . . ?
 O25 Al5 O22 Al4 -85.4(4) 4 . . . ?
 O25 Al5 O22 Al6 93.4(5) 4 . . . ?
 O25 Al5 O23 Al7 -59.7(5) 4 . . 4 ?
 O28 Al6 O25 Al8 -146.2(4) . . . . ?
 O28 Al6 O25 Al5 35.1(5) . . . 3 ?
 O28 Al6 O22 Al4 145.1(4) . . . . ?
 O28 Al6 O22 Al5 -33.3(5) . . . . ?
 O28 Al6 O27 C46 -170.5(8) . . . . ?
 O28 Al7 O28 Al6 95.6(5) 3 . . . ?
 O28 Al7 O28 Al7 -95.0(4) 3 . . 4 ?
 O28 Al7 O30 Pb3 -78.8(4) . . . . ?
 O28 Al7 O30 Pb3 78.8(4) 3 . . . ?
 O28 Al7 O30 C43 -83.7(10) 3 . . . ?
 O28 Al7 O30 C43 118.7(9) . . . . ?
 O29 Al7 O28 Al6 172.2(5) . . . . ?
 O29 Al7 O28 Al7 -18.4(3) . . . 4 ?
 O29 Al7 O30 Pb3 -0.2(2) . . . . ?
 O29 Al7 O30 C43 -162.7(9) . . . . ?
 S3 C50 C51 C52 -179.7(7) . . . . ?
 S3 N3 C56 C57 88(4) . . . . ?
 O22 Al4 O16 Al2 -88.6(5) . . . . ?
 O22 Al4 O16 Al3 93.5(4) . . . 3 ?
 O22 Al4 O19 Al8 96.1(5) . . . 4 ?
 O22 Al4 O19 Al5 -7.9(3) . . . . ?
 O22 Al4 O17 Pb2 -86.0(3) . . . 3 ?
 O22 Al4 O17 C22 94.7(7) . . . . ?
 O22 Al6 O25 Al8 -23.4(6) . . . . ?
 O22 Al6 O25 Al5 157.9(4) . . . 3 ?
 O22 Al6 O28 Al7 34.1(5) . . . 4 ?
 O22 Al6 O28 Al7 -159.1(4) . . . . ?
 O22 Al6 O27 C46 70.5(8) . . . . ?
 O22 Al5 O19 Al4 8.0(3) . . . . ?
 O22 Al5 O19 Al8 -132.0(3) . . . 4 ?
 O22 Al5 O20 C26 104.8(9) . . . . ?
 O22 Al5 O23 Al7 61.9(5) . . . 4 ?
 O17 Al4 O16 Al2 106.2(4) . . . . ?
 O17 Al4 O16 Al3 -71.7(3) . . . 3 ?
 O17 Al4 O19 Al8 -153.2(5) . . . 4 ?
 O17 Al4 O19 Al5 102.8(3) . . . . ?
 O17 Al4 O22 Al6 87.4(5) . . . . ?
 O17 Al4 O22 Al5 -93.9(3) . . . . ?
 O11 C18 C14 C13 6.4(11) . . . . ?
 O11 C18 C14 C15 -172.6(7) . . . . ?
 O24 Al8 O25 Al6 -86.2(5) . . . . ?
 O24 Al8 O25 Al5 92.8(3) . . . 3 ?
 O23 Al5 O20 C26 9.5(9) . . . . ?
 O23 Al5 O22 Al4 177.6(3) . . . . ?
 O23 Al5 O22 Al6 -3.5(5) . . . . ?
 O23 Al7 O28 Al6 -2.8(5) 3 . . . ?
 O23 Al7 O28 Al7 166.7(3) 3 . . 4 ?
 O23 Al7 O30 Pb3 179.5(3) 3 . . . ?
 O23 Al7 O30 C43 16.9(10) 3 . . . ?
 O27 Al6 O25 Al8 101.6(5) . . . . ?
 O27 Al6 O25 Al5 -77.1(5) . . . 3 ?
 O27 Al6 O28 Al7 79.4(5) . . . . ?
 O27 Al6 O28 Al7 -87.4(5) . . . 4 ?
 O27 Al6 O22 Al4 -99.1(5) . . . . ?
 O27 Al6 O22 Al5 82.5(5) . . . . ?
 O27 C46 C47 C52 -1.0(11) . . . . ?
 O27 C46 C47 C48 178.3(6) . . . . ?
 O30 Al7 O28 Al6 -107.6(5) . . . . ?
 O30 Al7 O28 Al7 61.9(4) . . . 4 ?
 O26 C46 C47 C52 174.7(8) . . . . ?
 O26 C46 C47 C48 -6.1(12) . . . . ?
 O3 S2 N2 C33 -44.7(12) . . . . ?
 O3 S2 N2 C36 170.4(11) . . . . ?
 O3 S2 C30 C31 -173.3(5) . . . . ?
 O3 S2 C30 C29 12.2(6) . . . . ?
 O4 S2 N2 C33 -173.9(11) . . . . ?
 O4 S2 N2 C36 41.2(13) . . . . ?
 O4 S2 C30 C31 -42.6(6) . . . . ?
 O4 S2 C30 C29 142.9(5) . . . . ?
 O2 S1 N1 C4 -173.7(11) . . . . ?
 O2 S1 N1 C7 39.8(14) . . . . ?
 O2 S1 C17 C16 -23.8(8) . . . . ?
 O2 S1 C17 C12 159.8(7) . . . . ?
 O21 C26 C27 C32 12.3(12) . . . . ?
 O21 C26 C27 C28 -168.8(8) . . . . ?
 C18 C14 C15 C16 179.0(8) . . . . ?
 O1 S1 N1 C4 -43.5(12) . . . . ?
 O1 S1 N1 C7 170.1(13) . . . . ?
 O1 S1 C17 C16 -156.3(6) . . . . ?
 O1 S1 C17 C12 27.3(7) . . . . ?
 N1 S1 C17 C16 90.7(7) . . . . ?
 N1 S1 C17 C12 -85.7(7) . . . . ?
 N1 C4 C5 C6 -165.4(18) . . . . ?
 N1 C7 C8 C9 -37(6) . . . . ?
 N1 C7 C8 C10 -47(4) . . . . ?
 C46 C47 C48 C49 -179.2(8) . . . . ?
 C26 C27 C28 C29 -179.0(7) . . . . ?
 N2 S2 C30 C31 71.3(7) . . . . ?
 N2 S2 C30 C29 -103.2(7) . . . . ?
 N2 C33 C34 C35 176.4(19) . . . . ?
 N2 C36 C37 C39 179(2) . . . . ?
 N2 C36 C37 C38 66(3) . . . . ?
 C31 C32 C27 C26 179.0(7) . . . . ?
 C31 C32 C27 C28 0.0 . . . . ?
 C32 C31 C30 S2 -174.6(6) . . . . ?
 C32 C31 C30 C29 0.0 . . . . ?
 C32 C27 C28 C29 0.0 . . . . ?
 C27 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 S2 174.5(6) . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 C30 S2 N2 C33 70.8(12) . . . . ?
 C30 S2 N2 C36 -74.1(13) . . . . ?
 C30 C31 C32 C27 0.0 . . . . ?
 C53 N3 C56 C57 -72(5) . . . . ?
 C52 C47 C48 C49 0.0 . . . . ?
 C47 C52 C51 C50 0.0 . . . . ?
 C47 C48 C49 C50 0.0 . . . . ?
 C48 C49 C50 S3 179.7(7) . . . . ?
 C48 C49 C50 C51 0.0 . . . . ?
 C49 C50 C51 C52 0.0 . . . . ?
 C50 S3 N3 C53 70(2) . . . . ?
 C50 S3 N3 C56 -90.8(18) . . . . ?
 C51 C52 C47 C46 179.2(8) . . . . ?
 C51 C52 C47 C48 0.0 . . . . ?
 C16 C17 C12 C13 0.0 . . . . ?
 C17 S1 N1 C4 70.5(12) . . . . ?
 C17 S1 N1 C7 -76.0(14) . . . . ?
 C17 C16 C15 C14 0.0 . . . . ?
 C17 C12 C13 C14 0.0 . . . . ?
 C12 C13 C14 C18 -179.0(7) . . . . ?
 C12 C13 C14 C15 0.0 . . . . ?
 C13 C14 C15 C16 0.0 . . . . ?
 C15 C16 C17 S1 -176.4(6) . . . . ?
 C15 C16 C17 C12 0.0 . . . . ?
 C33 N2 C36 C37 81(2) . . . . ?
 C36 N2 C33 C34 -117.9(19) . . . . ?
 C4 N1 C7 C8 111(2) . . . . ?
 C7 N1 C4 C5 -89(2) . . . . ?
 N3 S3 C50 C49 -90.0(11) . . . . ?
 N3 S3 C50 C51 89.6(11) . . . . ?
 N3 C53 C54 C55 169(3) . . . . ?
 N3 C56 C57 C58 172(3) . . . . ?
 O5 S3 C50 C49 19.0(11) . . . . ?
 O5 S3 C50 C51 -161.4(9) . . . . ?
 O5 S3 N3 C53 -38(2) . . . . ?
 O5 S3 N3 C56 161.2(17) . . . . ?
 O6 S3 C50 C49 149.4(10) . . . . ?
 O6 S3 C50 C51 -30.9(11) . . . . ?
 O6 S3 N3 C53 -170(2) . . . . ?
 O6 S3 N3 C56 28.6(19) . . . . ?
 C54 C53 N3 S3 108(3) . . . . ?
 C54 C53 N3 C56 -91(4) . . . . ?
 C87 C61 C59 C60 0.0 . . . . ?
 C61 C87 C62 C11 0.0 . . . . ?
 C61 C59 C60 C11 0.0 . . . . ?
 C59 C60 C11 C62 0.0 . . . . ?
 C60 C11 C62 C87 0.0 . . . . ?
 C62 C87 C61 C59 0.0 . . . . ?

_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 -0.085 0.027 0.322 209.8 36.1 ?
 2 0.085 -0.027 0.678 209.8 38.4 ?
 3 -0.250 0.250 0.000 392.1 35.8 ?
 4 -0.027 0.415 0.678 209.8 36.8 ?
 5 0.027 0.585 0.322 209.8 36.9 ?
 6 0.250 0.750 0.000 392.1 35.8 ?
 7 0.250 0.250 0.387 85.9 25.9 ?
 8 0.250 0.750 0.500 7.2 0.0 ?
 9 0.415 0.527 0.678 209.8 36.1 ?
 10 0.473 0.915 0.322 209.8 37.1 ?
 11 0.527 0.085 0.678 209.8 36.5 ?
 12 0.585 0.473 0.322 209.8 38.7 ?
 13 0.750 0.750 0.613 85.9 26.0 ?
 14 0.750 0.250 0.500 7.2 0.0 ?

_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  6.794
_oxdiff_exptl_absorpt_empirical_full_min  0.535
# start Validation Reply Form
_vrf_PLAT971_SAlOC-1@G5
;
PROBLEM:  Check Calcd Resid. Dens.  0.86Ang From Pb1             4.59 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_PLAT973_SAlOC-1@G5
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb1       3.50 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_PLAT094_SAlOC-1@G5
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density ....       4.83 Report
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.
;
# end Validation Reply Form