data_SAlOC-1@G10
_audit_creation_date               2024-06-21
_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          
 'C215 H362 Al32 N12 O110 Pb6 S12, 3(C4 H4 N2)'
_chemical_formula_sum              'C227 H374 Al32 N18 O110 Pb6 S12'
_chemical_formula_weight           7606.64
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O S Pb'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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                     29.8642(5)
_cell_length_b                     29.8642(5)
_cell_length_c                     19.3935(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17296.5(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      16981
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        59.2390
_cell_measurement_theta_min        2.2180
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.276
_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      1.461
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7684
_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    0.0514
_diffrn_reflns_av_unetI/netI       0.0503
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         34
_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              45634
_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           2.362
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(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   -146.00-108.00   0.50    0.50    --  -78.59-114.00  23.00   76
  2  ω    -88.00   4.00   0.50    0.50    --  -78.59  20.00  22.00  184
  3  ω    -18.00  23.00   0.50    0.05    --   -1.41  57.00-180.00   82
  4  ω     25.00  64.00   0.50    0.05    --   -1.41  57.00-180.00   78
  5  ω     99.00 127.00   0.50    0.50    --   75.78 125.00 -90.00   56
  6  ω    102.00 148.00   0.50    0.50    --   75.78 125.00-120.00   92
  7  ω     21.00  94.00   0.50    0.50    --   75.78-125.00 150.00  146
;
_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        -0.0413424000
_diffrn_orient_matrix_UB_12        0.0163020000
_diffrn_orient_matrix_UB_13        0.0089721000
_diffrn_orient_matrix_UB_21        0.0146823000
_diffrn_orient_matrix_UB_22        0.0409995000
_diffrn_orient_matrix_UB_23        -0.0163192000
_diffrn_orient_matrix_UB_31        -0.0092405000
_diffrn_orient_matrix_UB_32        -0.0078701000
_diffrn_orient_matrix_UB_33        -0.0665483000
_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                  10548
_reflns_number_total               14723
_reflns_odcompleteness_completeness  99.76
_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           2.457
_refine_diff_density_min           -0.970
_refine_diff_density_rms           0.163
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       897
_refine_ls_number_reflns           14723
_refine_ls_number_restraints       292
_refine_ls_R_factor_all            0.1021
_refine_ls_R_factor_gt             0.0819
_refine_ls_restrained_S_all        1.052
_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)+(0.1691P)²+19.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2299
_refine_ls_wR_factor_ref           0.2538
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C56
 1.48 with sigma of 0.01
 C5-C6
 1.5 with sigma of 0.01
 C21-C22
 1.5 with sigma of 0.01
 C6-C7
 1.5 with sigma of 0.01
 C22-C23
 1.5 with sigma of 0.01
 C23-C21
 2.5 with sigma of 0.01
 N3-C53
 1.48 with sigma of 0.01
 C25-C26
 1.5 with sigma of 0.01
 N2-C24
 1.48 with sigma of 0.01
 C9-C10
 1.5 with sigma of 0.01
 N2-C23
 1.48 with sigma of 0.01
 S1-O2
 1.42 with sigma of 0.01
 N1-C7
 1.48 with sigma of 0.01
 C25-C24
 1.5 with sigma of 0.01
 N1-C8
 1.48 with sigma of 0.01
 C57-C58
 1.5 with sigma of 0.01
 C9-C8
 1.5 with sigma of 0.01
 C57-C56
 1.5 with sigma of 0.01
 C54-C53
 1.5 with sigma of 0.01
 S1-O1
 1.42 with sigma of 0.01
 C55-C54
 1.5 with sigma of 0.01
 O2-O1
 2.48 with sigma of 0.01
 C7-C5
 2.5 with sigma of 0.01
 C55-C53
 2.5 with sigma of 0.01
 C8-C10
 2.5 with sigma of 0.01
 C56-C58
 2.5 with sigma of 0.01
3. Rigid bond restraints
 C10, C9, C8, C5, C6, C7, C2, N4, C4, N5, C21, C22, C23, C25, C26, C24, C55,
 C54, C53, C57, C56, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, O2, O3, O4, O6, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1, S2, S3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1, C1, C3, N2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C8 \\sim C5 \\sim C6 \\sim C7 \\sim C2 \\sim N4 \\sim C4
\\sim N5 \\sim C21 \\sim C22 \\sim C23 \\sim C25 \\sim C26 \\sim C24 \\sim C55
\\sim C54 \\sim C53 \\sim C57 \\sim C56 \\sim C58: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O6 \\sim O5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
S1 \\sim S2 \\sim S3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N1 \\sim C1 \\sim C3 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C1(0.75) H1(0.75) N5(0.75) C4(0.75) H4(0.75) C3(0.75) H3(0.75)
 N4(0.75) C2(0.75) H2(0.75) C57(0.75) H57A(0.75) H57B(0.75)
6.a Riding coordinates:
 O24(H24), O11(H11), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C)
6.b Ternary CH refined with riding coordinates:
 C44(H44), C41(H41), C35(H35), C38(H38), C19(H19)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C53(H53A,H53B), C56(H56A,H56B), C22(H22A,
 H22B), C57(H57A,H57B), C7(H7A,H7B), C25(H25A,H25B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C54(H54A,H54B)
6.d Aromatic/amide H refined with riding coordinates:
 C31(H31), C29(H29), C28(H28), C32(H32), C48(H48), C49(H49), C51(H51),
 C52(H52), C15(H15), C13(H13), C12(H12), C16(H16), C1(H1), C4(H4), C3(H3),
 C2(H2)
6.e Fitted hexagon refined as free rotating group:
 C31(C30,C29,C28,C27,C32), C47(C48,C49,C50,C51,C52), C15(C14,C13,C12,C11,C16),
 C1(N5,C4,C3,N4,C2)
6.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C34(H34A,H34B,H34C), C39(H39A,H39B,
 H39C), C36(H36A,H36B,H36C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C37(H37A,H37B,H37C), C18(H18A,H18B,H18C), C58(H58A,H58B,H58C),
 C55(H55A,H55B,H55C), C26(H26A,H26B,H26C), 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
 Pb3 Pb 0.250000 0.250000 0.01653(3) 0.0765(2) Uani 1 4 d S T P . .
 Pb2 Pb 0.30945(2) 0.47762(2) 0.37625(2) 0.07378(18) Uani 1 1 d . . . . .
 Pb1 Pb 0.250000 0.250000 0.75620(3) 0.0840(3) Uani 1 4 d S T P . .
 Al6 Al 0.18737(9) 0.35574(9) 0.24831(12) 0.0649(6) Uani 1 1 d . . . . .
 Al8 Al 0.26657(9) 0.31519(9) 0.15619(12) 0.0650(6) Uani 1 1 d . . . . .
 Al4 Al 0.12750(9) 0.34431(9) 0.38674(12) 0.0663(6) Uani 1 1 d . . . . .
 Al5 Al 0.22659(9) 0.40292(9) 0.38622(12) 0.0665(6) Uani 1 1 d . . . . .
 Al7 Al 0.28621(9) 0.39213(9) 0.27677(12) 0.0656(6) Uani 1 1 d . . . . .
 Al3 Al 0.17567(9) 0.37653(9) 0.49596(13) 0.0720(6) Uani 1 1 d . . . . .
 Al2 Al 0.28042(9) 0.36776(9) 0.52313(12) 0.0708(6) Uani 1 1 d . . . . .
 Al1 Al 0.21647(11) 0.30720(11) 0.61626(12) 0.0761(7) Uani 1 1 d . . . . .
 S2 S 0.09055(10) 0.63772(11) 0.5987(2) 0.1077(10) Uani 1 1 d . . . . .
 S3 S 0.06426(15) 0.57210(14) 0.0398(2) 0.1283(13) Uani 1 1 d . . . . .
 O7 O 0.250000 0.250000 0.6415(5) 0.073(3) Uani 1 4 d S T P . .
 O25 O 0.21214(17) 0.31516(18) 0.1934(3) 0.0613(12) Uani 1 1 d . . . . .
 O28 O 0.1634(2) 0.3993(2) 0.1976(3) 0.0777(16) Uani 1 1 d . . . . .
 O22 O 0.14588(19) 0.33099(19) 0.2984(3) 0.0679(14) Uani 1 1 d . . . . .
 O10 O 0.1475(2) 0.4275(2) 0.5262(3) 0.0777(16) Uani 1 1 d . . . . .
 O20 O 0.2896(2) 0.4050(2) 0.3731(3) 0.0670(14) Uani 1 1 d . . . . .
 O27 O 0.250000 0.250000 0.1321(5) 0.068(3) Uani 1 4 d S T P . .
 O16 O 0.2337(2) 0.3812(2) 0.4741(3) 0.0722(15) Uani 1 1 d . . . . .
 O18 O 0.16786(19) 0.3896(2) 0.4024(3) 0.0697(14) Uani 1 1 d . . . . .
 O12 O 0.2687(2) 0.3212(2) 0.5764(3) 0.0714(15) Uani 1 1 d . . . . .
 O24 O 0.28191(19) 0.37121(19) 0.1865(3) 0.0678(14) Uani 1 1 d . . . . .
 H24 H 0.300348 0.386411 0.161167 0.081 Uiso 1 1 d R U . . .
 O26 O 0.2682(2) 0.3235(2) 0.0669(3) 0.0705(14) Uani 1 1 d . . . . .
 O19 O 0.2284(2) 0.4628(2) 0.3846(3) 0.0753(16) Uani 1 1 d . . . . .
 O15 O 0.3274(2) 0.3571(2) 0.4744(3) 0.0710(14) Uani 1 1 d . . . . .
 O8 O 0.2110(2) 0.3141(2) 0.7069(3) 0.0843(18) Uani 1 1 d . . . . .
 O21 O 0.22848(19) 0.38039(19) 0.2979(3) 0.0661(13) Uani 1 1 d . . . . .
 O17 O 0.0744(2) 0.3720(2) 0.3844(3) 0.0727(15) Uani 1 1 d . . . . .
 O11 O 0.1865(2) 0.3568(2) 0.5855(3) 0.0793(16) Uani 1 1 d . . . . .
 H11 H 0.172740 0.380688 0.610302 0.095 Uiso 1 1 d R U . . .
 O29 O 0.1130(2) 0.3629(2) 0.1332(3) 0.0831(17) Uani 1 1 d . . . . .
 O14 O 0.2881(3) 0.4123(2) 0.5828(3) 0.0863(18) Uani 1 1 d . . . . .
 S1 S 0.2250(3) 0.5722(4) 0.7982(4) 0.218(3) Uani 1 1 d D U . . .
 O23 O 0.3015(2) 0.44867(19) 0.2587(3) 0.0724(15) Uani 1 1 d . . . . .
 O13 O 0.3026(3) 0.4691(3) 0.5130(4) 0.098(2) Uani 1 1 d . . . . .
 O4 O 0.0642(3) 0.6483(3) 0.5398(5) 0.113(2) Uani 1 1 d . U . . .
 O5 O 0.0799(4) 0.6065(4) 0.0828(7) 0.146(4) Uani 1 1 d . U . . .
 C46 C 0.1295(3) 0.3980(4) 0.1538(5) 0.076(2) Uani 1 1 d . . . . .
 O3 O 0.0743(3) 0.6475(3) 0.6666(5) 0.127(3) Uani 1 1 d . U . . .
 C44 C 0.2702(4) 0.3656(4) 0.0292(5) 0.087(3) Uani 1 1 d . . . . .
 H44 H 0.294824 0.384171 0.049335 0.105 Uiso 1 1 calc R U . . .
 C33 C 0.1398(4) 0.4433(4) 0.5858(6) 0.090(3) Uani 1 1 d . . . . .
 C31 C 0.1294(3) 0.5143(2) 0.6507(3) 0.114(4) Uani 1 1 d G . . . .
 H31 H 0.140302 0.499484 0.690681 0.136 Uiso 1 1 calc R U . . .
 C30 C 0.1251(3) 0.49084(17) 0.5891(3) 0.083(3) Uani 1 1 d G . . . .
 C29 C 0.1092(2) 0.5125(2) 0.5305(3) 0.086(3) Uani 1 1 d G . . . .
 H29 H 0.106196 0.496455 0.488455 0.104 Uiso 1 1 calc R U . . .
 C28 C 0.0976(2) 0.5575(2) 0.5336(3) 0.086(3) Uani 1 1 d G . . . .
 H28 H 0.086707 0.572275 0.493556 0.103 Uiso 1 1 calc R U . . .
 C27 C 0.1019(3) 0.58092(17) 0.5951(4) 0.092(3) Uani 1 1 d G . . . .
 C32 C 0.1178(3) 0.5593(2) 0.6537(3) 0.109(4) Uani 1 1 d G . . . .
 H32 H 0.120813 0.575305 0.695782 0.131 Uiso 1 1 calc R U . . .
 O9 O 0.1416(4) 0.4219(3) 0.6399(4) 0.139(4) Uani 1 1 d . . . . .
 C41 C 0.3001(4) 0.4743(3) 0.1981(5) 0.089(3) Uani 1 1 d . . . . .
 H41 H 0.295534 0.453452 0.158336 0.106 Uiso 1 1 calc R U . . .
 C17 C 0.2896(4) 0.4545(4) 0.5671(5) 0.084(3) Uani 1 1 d . . . . .
 O6 O 0.0167(4) 0.5667(4) 0.0277(6) 0.152(4) Uani 1 1 d . U . . .
 C35 C 0.1936(4) 0.4930(4) 0.3987(6) 0.091(3) Uani 1 1 d . . . . .
 H35 H 0.173102 0.478573 0.432956 0.109 Uiso 1 1 calc R U . . .
 C38 C 0.0662(4) 0.4186(4) 0.3893(6) 0.092(3) Uani 1 1 d . . . . .
 H38 H 0.094825 0.434663 0.399573 0.110 Uiso 1 1 calc R U . . .
 C47 C 0.1137(3) 0.4405(2) 0.1281(4) 0.086(3) Uani 1 1 d G . . . .
 C48 C 0.1366(3) 0.4799(3) 0.1425(4) 0.109(4) Uani 1 1 d G . . . .
 H48 H 0.162778 0.479105 0.170425 0.131 Uiso 1 1 calc R U . . .
 C49 C 0.1214(3) 0.5203(2) 0.1161(5) 0.139(6) Uani 1 1 d G . . . .
 H49 H 0.137091 0.547257 0.125932 0.167 Uiso 1 1 calc R U . . .
 C50 C 0.0832(3) 0.5214(2) 0.0752(5) 0.108(4) Uani 1 1 d G . . . .
 C51 C 0.0602(3) 0.4821(3) 0.0608(5) 0.129(5) Uani 1 1 d G . . . .
 H51 H 0.034049 0.482816 0.032925 0.155 Uiso 1 1 calc R U . . .
 C52 C 0.0754(3) 0.4416(2) 0.0873(4) 0.117(4) Uani 1 1 d G . . . .
 H52 H 0.059735 0.414663 0.077418 0.141 Uiso 1 1 calc R U . . .
 C43 C 0.2272(5) 0.3904(4) 0.0375(6) 0.108(4) Uani 1 1 d . . . . .
 H43A H 0.227163 0.416563 0.006891 0.163 Uiso 1 1 calc R U . . .
 H43B H 0.224138 0.400348 0.085404 0.163 Uiso 1 1 calc R U . . .
 H43C H 0.202171 0.370732 0.025528 0.163 Uiso 1 1 calc R U . . .
 N2 N 0.1362(4) 0.6641(4) 0.5907(7) 0.135(4) Uani 1 1 d D U . . .
 C45 C 0.2815(5) 0.3558(5) -0.0424(5) 0.116(4) Uani 1 1 d . . . . .
 H45A H 0.258926 0.335527 -0.061923 0.175 Uiso 1 1 calc R U . . .
 H45B H 0.310969 0.341467 -0.044513 0.175 Uiso 1 1 calc R U . . .
 H45C H 0.282018 0.383664 -0.068998 0.175 Uiso 1 1 calc R U . . .
 C19 C 0.1820(5) 0.3431(5) 0.7433(6) 0.110(4) Uani 1 1 d . . . . .
 H19 H 0.182588 0.373143 0.720547 0.132 Uiso 1 1 calc R U . . .
 C15 C 0.2541(4) 0.4668(3) 0.6824(4) 0.129(5) Uani 1 1 d G . . . .
 H15 H 0.250546 0.435328 0.687213 0.155 Uiso 1 1 calc R U . . .
 C14 C 0.2738(3) 0.4843(2) 0.6234(4) 0.103(4) Uani 1 1 d G . . . .
 C13 C 0.2790(4) 0.5303(3) 0.6164(4) 0.137(6) Uani 1 1 d G . . . .
 H13 H 0.292392 0.542333 0.575987 0.164 Uiso 1 1 calc R U . . .
 C12 C 0.2645(5) 0.5588(3) 0.6685(6) 0.197(12) Uani 1 1 d G . . . .
 H12 H 0.268081 0.590305 0.663736 0.236 Uiso 1 1 calc R U . . .
 C11 C 0.2449(4) 0.5413(4) 0.7276(5) 0.215(15) Uani 1 1 d G . . . .
 C16 C 0.2397(4) 0.4953(5) 0.7346(4) 0.171(9) Uani 1 1 d G . . . .
 H16 H 0.226235 0.483301 0.774964 0.205 Uiso 1 1 calc R U . . .
 C34 C 0.2122(6) 0.5361(5) 0.4317(10) 0.147(6) Uani 1 1 d . . . . .
 H34A H 0.238695 0.545980 0.406113 0.221 Uiso 1 1 calc R U . . .
 H34B H 0.220360 0.530173 0.479732 0.221 Uiso 1 1 calc R U . . .
 H34C H 0.189259 0.559589 0.430094 0.221 Uiso 1 1 calc R U . . .
 N3 N 0.0889(6) 0.5778(4) -0.0329(8) 0.160(5) Uani 1 1 d D . . . .
 N1 N 0.2701(6) 0.5851(6) 0.8457(9) 0.177(6) Uani 1 1 d D U . . .
 C39 C 0.0479(9) 0.4345(5) 0.3247(9) 0.195(11) Uani 1 1 d . . . . .
 H39A H 0.020852 0.417387 0.313476 0.293 Uiso 1 1 calc R U . . .
 H39B H 0.070099 0.430516 0.287990 0.293 Uiso 1 1 calc R U . . .
 H39C H 0.040335 0.466291 0.328903 0.293 Uiso 1 1 calc R U . . .
 C36 C 0.1673(7) 0.5024(6) 0.3357(8) 0.156(7) Uani 1 1 d . . . . .
 H36A H 0.145229 0.525800 0.345339 0.234 Uiso 1 1 calc R U . . .
 H36B H 0.151870 0.475035 0.320971 0.234 Uiso 1 1 calc R U . . .
 H36C H 0.187484 0.512434 0.298953 0.234 Uiso 1 1 calc R U . . .
 C20 C 0.1351(5) 0.3256(7) 0.7414(9) 0.155(7) Uani 1 1 d . . . . .
 H20A H 0.134880 0.294219 0.756225 0.232 Uiso 1 1 calc R U . . .
 H20B H 0.123442 0.327700 0.694248 0.232 Uiso 1 1 calc R U . . .
 H20C H 0.116255 0.343357 0.772386 0.232 Uiso 1 1 calc R U . . .
 C40 C 0.2611(6) 0.5054(6) 0.2013(9) 0.162(7) Uani 1 1 d . . . . .
 H40A H 0.236829 0.491321 0.227411 0.242 Uiso 1 1 calc R U . . .
 H40B H 0.250829 0.511983 0.154389 0.242 Uiso 1 1 calc R U . . .
 H40C H 0.270156 0.533227 0.224056 0.242 Uiso 1 1 calc R U . . .
 C42 C 0.3446(5) 0.4978(5) 0.1883(7) 0.130(5) Uani 1 1 d . . . . .
 H42A H 0.356154 0.507415 0.233230 0.196 Uiso 1 1 calc R U . . .
 H42B H 0.340411 0.524039 0.158623 0.196 Uiso 1 1 calc R U . . .
 H42C H 0.365963 0.477233 0.166739 0.196 Uiso 1 1 calc R U . . .
 C37 C 0.0337(6) 0.4257(6) 0.4466(13) 0.193(11) Uani 1 1 d . . . . .
 H37A H 0.029106 0.457856 0.453516 0.289 Uiso 1 1 calc R U . . .
 H37B H 0.045556 0.412357 0.488995 0.289 Uiso 1 1 calc R U . . .
 H37C H 0.005121 0.411493 0.434860 0.289 Uiso 1 1 calc R U . . .
 C18 C 0.2002(6) 0.3477(6) 0.8146(6) 0.153(7) Uani 1 1 d . . . . .
 H18A H 0.177557 0.361489 0.844352 0.229 Uiso 1 1 calc R U . . .
 H18B H 0.227028 0.366581 0.813621 0.229 Uiso 1 1 calc R U . . .
 H18C H 0.207971 0.318036 0.832589 0.229 Uiso 1 1 calc R U . . .
 C23 C 0.1653(10) 0.6644(9) 0.6523(13) 0.248(9) Uani 1 1 d D U . . .
 H23A H 0.192411 0.646228 0.643319 0.297 Uiso 1 1 calc R U . . .
 H23B H 0.149179 0.650958 0.691775 0.297 Uiso 1 1 calc R U . . .
 C24 C 0.1580(9) 0.6627(9) 0.5225(10) 0.225(8) Uani 1 1 d D U . . .
 H24A H 0.145888 0.636656 0.496863 0.270 Uiso 1 1 calc R U . . .
 H24B H 0.190377 0.657349 0.529443 0.270 Uiso 1 1 calc R U . . .
 C53 C 0.1352(8) 0.5947(11) -0.037(2) 0.297(12) Uani 1 1 d D U . . .
 H53A H 0.154181 0.572692 -0.062087 0.356 Uiso 1 1 calc R U . . .
 H53B H 0.147612 0.598983 0.009369 0.356 Uiso 1 1 calc R U . . .
 C1 C 0.4143(7) 0.5247(7) 0.7568(6) 0.209(15) Uani 0.75 1 d G . P . .
 H1 H 0.420698 0.528013 0.804512 0.251 Uiso 0.75 1 calc R U P . .
 N5 N 0.4025(6) 0.4829(5) 0.7307(8) 0.164(6) Uani 0.75 1 d G U P . .
 C4 C 0.3931(6) 0.4780(5) 0.6610(8) 0.160(6) Uani 0.75 1 d G U P . .
 H4 H 0.385078 0.449479 0.643137 0.192 Uiso 0.75 1 calc R U P . .
 C3 C 0.3954(6) 0.5148(6) 0.6173(6) 0.165(10) Uani 0.75 1 d G . P . .
 H3 H 0.388968 0.511462 0.569570 0.198 Uiso 0.75 1 calc R U P . .
 N4 N 0.4071(7) 0.5566(5) 0.6433(9) 0.208(10) Uani 0.75 1 d G U P . .
 C2 C 0.4166(8) 0.5615(5) 0.7131(9) 0.205(10) Uani 0.75 1 d G U P . .
 H2 H 0.424588 0.589998 0.730943 0.247 Uiso 0.75 1 calc R U P . .
 C56 C 0.0765(10) 0.5457(9) -0.0875(12) 0.228(9) Uani 1 1 d D U . . .
 H56A H 0.055435 0.524120 -0.066464 0.274 Uiso 1 1 calc R U . . .
 H56B H 0.104008 0.528754 -0.098908 0.274 Uiso 1 1 calc R U . . .
 C22 C 0.1789(11) 0.7118(8) 0.6701(16) 0.257(9) Uani 1 1 d D U . . .
 H22A H 0.192574 0.726172 0.629139 0.309 Uiso 1 1 calc R U . . .
 H22B H 0.152003 0.729287 0.682995 0.309 Uiso 1 1 calc R U . . .
 O1 O 0.1909(6) 0.5487(5) 0.8317(9) 0.252(9) Uani 1 1 d D U . . .
 C58 C 0.0351(10) 0.5210(10) -0.1922(12) 0.247(9) Uani 1 1 d D U . . .
 H58A H 0.040144 0.524302 -0.241860 0.370 Uiso 1 1 calc R U . . .
 H58B H 0.002819 0.520584 -0.182928 0.370 Uiso 1 1 calc R U . . .
 H58C H 0.048516 0.492939 -0.176204 0.370 Uiso 1 1 calc R U . . .
 C57 C 0.0563(13) 0.5600(8) -0.1545(16) 0.231(9) Uani 0.75 1 d D U P . .
 H57A H 0.079811 0.573396 -0.183936 0.277 Uiso 0.75 1 calc R U P . .
 H57B H 0.033294 0.583146 -0.145726 0.277 Uiso 0.75 1 calc R U P . .
 C7 C 0.3057(11) 0.6104(11) 0.8117(18) 0.302(12) Uani 1 1 d D U . . .
 H7A H 0.297409 0.617394 0.763523 0.362 Uiso 1 1 calc R U . . .
 H7B H 0.334016 0.593102 0.811597 0.362 Uiso 1 1 calc R U . . .
 C25 C 0.1525(10) 0.7036(8) 0.4785(13) 0.232(8) Uani 1 1 d D U . . .
 H25A H 0.169011 0.728990 0.499294 0.278 Uiso 1 1 calc R U . . .
 H25B H 0.120448 0.711858 0.475769 0.278 Uiso 1 1 calc R U . . .
 C6 C 0.3108(11) 0.6526(13) 0.8531(18) 0.306(12) Uani 1 1 d D U . . .
 H6A H 0.313547 0.644952 0.902598 0.367 Uiso 1 1 calc R U . . .
 H6B H 0.283809 0.671419 0.847243 0.367 Uiso 1 1 calc R U . . .
 C8 C 0.2738(15) 0.5446(10) 0.8883(18) 0.317(13) Uani 1 1 d D U . . .
 H8A H 0.297213 0.526370 0.865491 0.381 Uiso 1 1 calc R U . . .
 H8B H 0.245303 0.528357 0.880525 0.381 Uiso 1 1 calc R U . . .
 C9 C 0.2828(14) 0.5395(11) 0.9641(16) 0.317(13) Uani 1 1 d D U . . .
 H9A H 0.254084 0.539122 0.989455 0.380 Uiso 1 1 calc R U . . .
 H9B H 0.300401 0.565528 0.980499 0.380 Uiso 1 1 calc R U . . .
 C54 C 0.1351(10) 0.6387(12) -0.076(2) 0.305(12) Uani 1 1 d D U . . .
 H54A H 0.130270 0.633004 -0.125636 0.366 Uiso 1 1 calc R U . . .
 H54B H 0.110143 0.657499 -0.059021 0.366 Uiso 1 1 calc R U . . .
 C55 C 0.1787(13) 0.6635(10) -0.066(2) 0.322(13) Uani 1 1 d D U . . .
 H55A H 0.175786 0.684601 -0.027911 0.483 Uiso 1 1 calc R U . . .
 H55B H 0.185984 0.679869 -0.108594 0.483 Uiso 1 1 calc R U . . .
 H55C H 0.202636 0.642003 -0.056138 0.483 Uiso 1 1 calc R U . . .
 C21 C 0.2119(12) 0.7123(10) 0.7290(17) 0.296(11) Uani 1 1 d D U . . .
 H21A H 0.244522 0.705986 0.716814 0.444 Uiso 1 1 d R U . . .
 H21B H 0.199752 0.689666 0.754553 0.444 Uiso 1 1 d R U . . .
 H21C H 0.212712 0.741656 0.754123 0.444 Uiso 1 1 d R U . . .
 O2 O 0.2231(6) 0.6132(5) 0.7657(6) 0.243(8) Uani 1 1 d D U . . .
 C26 C 0.1703(11) 0.6944(11) 0.4072(15) 0.254(9) Uani 1 1 d D U . . .
 H26A H 0.166355 0.721010 0.378283 0.381 Uiso 1 1 calc R U . . .
 H26B H 0.153985 0.669169 0.386863 0.381 Uiso 1 1 calc R U . . .
 H26C H 0.202245 0.686965 0.410005 0.381 Uiso 1 1 calc R U . . .
 C5 C 0.3515(13) 0.6787(10) 0.831(2) 0.315(12) Uani 1 1 d D U . . .
 H5A H 0.344277 0.677959 0.784844 0.472 Uiso 1 1 d R U . . .
 H5B H 0.380537 0.660519 0.839345 0.472 Uiso 1 1 d R U . . .
 H5C H 0.357957 0.708699 0.849055 0.472 Uiso 1 1 d R U . . .
 C10 C 0.3084(12) 0.4968(12) 0.9792(17) 0.305(13) Uani 1 1 d D U . . .
 H10A H 0.305731 0.476286 0.939985 0.458 Uiso 1 1 calc R U . . .
 H10B H 0.296055 0.482542 1.020573 0.458 Uiso 1 1 calc R U . . .
 H10C H 0.340086 0.503887 0.986934 0.458 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
 Pb3 O27 2.241(10) 4 ?
 Pb3 O27 2.241(10) 3 ?
 Pb3 O27 2.241(10) . ?
 Pb3 O27 2.241(10) 2 ?
 Pb3 O26 2.463(6) . ?
 Pb3 O26 2.463(6) 2 ?
 Pb3 O26 2.463(6) 4 ?
 Pb3 O26 2.463(6) 3 ?
 Pb2 O20 2.250(6) . ?
 Pb2 O19 2.464(7) . ?
 Pb2 O17 2.433(7) 4 ?
 Pb2 O23 2.450(6) . ?
 Pb2 O13 2.672(7) . ?
 Pb1 O7 2.225(10) 4 ?
 Pb1 O7 2.225(10) 2 ?
 Pb1 O7 2.225(10) 3 ?
 Pb1 O7 2.225(10) . ?
 Pb1 O8 2.435(7) . ?
 Pb1 O8 2.435(7) 4 ?
 Pb1 O8 2.435(7) 2 ?
 Pb1 O8 2.435(7) 3 ?
 Al6 O25 1.774(6) . ?
 Al6 O28 1.782(7) . ?
 Al6 O22 1.740(6) . ?
 Al6 O21 1.724(6) . ?
 Al8 O25 1.815(6) 4 ?
 Al8 O25 1.779(6) . ?
 Al8 O27 2.063(3) 3 ?
 Al8 O27 2.063(3) 2 ?
 Al8 O27 2.063(3) . ?
 Al8 O27 2.063(3) 4 ?
 Al8 O24 1.831(6) . ?
 Al8 O26 1.750(6) . ?
 Al4 Al7 2.811(3) 3 ?
 Al4 O22 1.842(6) . ?
 Al4 O20 1.919(7) 3 ?
 Al4 O18 1.836(6) . ?
 Al4 O15 1.833(6) 3 ?
 Al4 O17 1.790(7) . ?
 Al5 O20 1.899(7) . ?
 Al5 O16 1.834(6) . ?
 Al5 O18 1.826(6) . ?
 Al5 O19 1.791(7) . ?
 Al5 O21 1.842(6) . ?
 Al7 O22 1.804(6) 4 ?
 Al7 O20 1.909(6) . ?
 Al7 O24 1.864(6) . ?
 Al7 O21 1.806(6) . ?
 Al7 O23 1.784(6) . ?
 Al3 O10 1.835(7) . ?
 Al3 O16 1.789(7) . ?
 Al3 O18 1.870(7) . ?
 Al3 O15 1.812(7) 3 ?
 Al3 O11 1.862(7) . ?
 Al2 O16 1.737(7) . ?
 Al2 O12 1.769(6) . ?
 Al2 O15 1.722(6) . ?
 Al2 O14 1.778(7) . ?
 Al1 O7 2.039(4) 2 ?
 Al1 O7 2.039(4) 4 ?
 Al1 O7 2.039(4) 3 ?
 Al1 O7 2.039(4) . ?
 Al1 O12 1.785(7) 3 ?
 Al1 O12 1.789(7) . ?
 Al1 O8 1.777(6) . ?
 Al1 O11 1.830(7) . ?
 S2 O4 1.423(9) . ?
 S2 O3 1.433(9) . ?
 S2 C27 1.732(6) . ?
 S2 N2 1.583(14) . ?
 S3 O5 1.403(12) . ?
 S3 O6 1.448(12) . ?
 S3 C50 1.755(6) . ?
 S3 N3 1.598(16) . ?
 O7 O7 0.00(2) 3 ?
 O7 O7 0.00(2) 2 ?
 O7 O7 0.00(2) 4 ?
 O28 C46 1.321(11) . ?
 O10 C33 1.270(11) . ?
 O27 O27 0.000(19) 2 ?
 O27 O27 0.000(19) 4 ?
 O27 O27 0.000(19) 3 ?
 O24 H24 0.8662 . ?
 O26 C44 1.455(11) . ?
 O19 C35 1.405(13) . ?
 O8 C19 1.414(14) . ?
 O17 C38 1.416(13) . ?
 O11 H11 0.9536 . ?
 O29 C46 1.226(12) . ?
 O14 C17 1.296(13) . ?
 S1 C11 1.754(8) . ?
 S1 N1 1.676(19) . ?
 S1 O1 1.397(9) . ?
 S1 O2 1.379(8) . ?
 O23 C41 1.402(11) . ?
 O13 C17 1.202(12) . ?
 C46 C47 1.443(11) . ?
 C44 H44 1.0000 . ?
 C44 C43 1.492(16) . ?
 C44 C45 1.460(14) . ?
 C33 C30 1.487(12) . ?
 C33 O9 1.229(13) . ?
 C31 H31 0.9500 . ?
 C31 C30 1.3900 . ?
 C31 C32 1.3900 . ?
 C30 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 C29 C28 1.3900 . ?
 C28 H28 0.9500 . ?
 C28 C27 1.3900 . ?
 C27 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C41 H41 1.0000 . ?
 C41 C40 1.490(19) . ?
 C41 C42 1.515(18) . ?
 C17 C14 1.486(11) . ?
 C35 H35 1.0000 . ?
 C35 C34 1.540(19) . ?
 C35 C36 1.479(18) . ?
 C38 H38 1.0000 . ?
 C38 C39 1.446(18) . ?
 C38 C37 1.491(19) . ?
 C47 C48 1.3900 . ?
 C47 C52 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 . ?
 C51 C52 1.3900 . ?
 C52 H52 0.9500 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 N2 C23 1.477(10) . ?
 N2 C24 1.475(10) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C19 H19 1.0000 . ?
 C19 C20 1.50(2) . ?
 C19 C18 1.492(17) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.3900 . ?
 C15 C16 1.3900 . ?
 C14 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 C16 1.3900 . ?
 C16 H16 0.9500 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 N3 C53 1.475(10) . ?
 N3 C56 1.474(10) . ?
 N1 C7 1.461(10) . ?
 N1 C8 1.469(10) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C22 1.512(10) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.501(10) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.511(10) . ?
 C1 H1 0.9500 . ?
 C1 N5 1.3900 . ?
 C1 C2 1.3900 . ?
 N5 C4 1.3900 . ?
 C4 H4 0.9500 . ?
 C4 C3 1.3900 . ?
 C3 H3 0.9500 . ?
 C3 N4 1.3900 . ?
 N4 C2 1.3900 . ?
 C2 H2 0.9500 . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 C57 1.495(10) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C21 1.509(10) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C58 C57 1.513(10) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C6 1.503(10) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C26 1.507(10) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C5 1.506(10) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.503(10) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.516(10) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.508(10) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C21 H21A 1.0195 . ?
 C21 H21B 0.9141 . ?
 C21 H21C 1.0030 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C5 H5A 0.9182 . ?
 C5 H5B 1.0356 . ?
 C5 H5C 0.9826 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 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
 O27 Pb3 O27 0.0 4 . ?
 O27 Pb3 O27 0.0 . 2 ?
 O27 Pb3 O27 0.0 4 2 ?
 O27 Pb3 O27 0.0 4 3 ?
 O27 Pb3 O27 0.0 . 3 ?
 O27 Pb3 O27 0.0 3 2 ?
 O27 Pb3 O26 66.63(12) 3 4 ?
 O27 Pb3 O26 66.63(12) 2 3 ?
 O27 Pb3 O26 66.63(12) . 3 ?
 O27 Pb3 O26 66.63(12) . 2 ?
 O27 Pb3 O26 66.63(12) . 4 ?
 O27 Pb3 O26 66.63(12) 2 2 ?
 O27 Pb3 O26 66.63(12) 4 2 ?
 O27 Pb3 O26 66.63(12) 4 . ?
 O27 Pb3 O26 66.63(12) 3 2 ?
 O27 Pb3 O26 66.63(12) . . ?
 O27 Pb3 O26 66.63(12) 4 3 ?
 O27 Pb3 O26 66.63(12) 3 . ?
 O27 Pb3 O26 66.63(12) 3 3 ?
 O27 Pb3 O26 66.63(12) 2 . ?
 O27 Pb3 O26 66.63(12) 4 4 ?
 O27 Pb3 O26 66.63(12) 2 4 ?
 O26 Pb3 O26 80.94(9) 4 2 ?
 O26 Pb3 O26 133.3(2) . 2 ?
 O26 Pb3 O26 133.3(2) 4 3 ?
 O26 Pb3 O26 80.94(9) 2 3 ?
 O26 Pb3 O26 80.95(9) . 3 ?
 O26 Pb3 O26 80.94(9) . 4 ?
 O20 Pb2 O19 64.5(2) . . ?
 O20 Pb2 O17 65.7(2) . 4 ?
 O20 Pb2 O23 66.97(19) . . ?
 O20 Pb2 O13 85.2(2) . . ?
 O19 Pb2 O13 81.0(2) . . ?
 O17 Pb2 O19 129.4(2) 4 . ?
 O17 Pb2 O23 84.79(19) 4 . ?
 O17 Pb2 O13 86.2(2) 4 . ?
 O23 Pb2 O19 84.44(19) . . ?
 O23 Pb2 O13 152.0(2) . . ?
 O7 Pb1 O7 0.000(1) 4 3 ?
 O7 Pb1 O7 0.000(1) 4 2 ?
 O7 Pb1 O7 0.000(1) . 2 ?
 O7 Pb1 O7 0.000(1) . 3 ?
 O7 Pb1 O7 0.000(1) 4 . ?
 O7 Pb1 O7 0.000(1) 3 2 ?
 O7 Pb1 O8 66.87(14) 2 2 ?
 O7 Pb1 O8 66.87(14) . 4 ?
 O7 Pb1 O8 66.87(14) . 2 ?
 O7 Pb1 O8 66.87(14) . . ?
 O7 Pb1 O8 66.87(14) 2 4 ?
 O7 Pb1 O8 66.87(14) 2 . ?
 O7 Pb1 O8 66.87(14) 4 4 ?
 O7 Pb1 O8 66.87(14) 4 3 ?
 O7 Pb1 O8 66.87(14) 3 4 ?
 O7 Pb1 O8 66.87(14) . 3 ?
 O7 Pb1 O8 66.87(14) 4 2 ?
 O7 Pb1 O8 66.87(14) 3 3 ?
 O7 Pb1 O8 66.87(14) 3 2 ?
 O7 Pb1 O8 66.87(14) 2 3 ?
 O7 Pb1 O8 66.87(14) 4 . ?
 O7 Pb1 O8 66.87(14) 3 . ?
 O8 Pb1 O8 81.12(10) . 3 ?
 O8 Pb1 O8 81.13(10) 4 2 ?
 O8 Pb1 O8 133.7(3) . 2 ?
 O8 Pb1 O8 81.13(10) . 4 ?
 O8 Pb1 O8 133.7(3) 3 4 ?
 O8 Pb1 O8 81.13(10) 3 2 ?
 O25 Al6 O28 109.7(3) . . ?
 O22 Al6 O25 110.0(3) . . ?
 O22 Al6 O28 109.4(3) . . ?
 O21 Al6 O25 109.2(3) . . ?
 O21 Al6 O28 106.4(3) . . ?
 O21 Al6 O22 112.1(3) . . ?
 O25 Al8 O25 124.7(3) . 4 ?
 O25 Al8 O27 81.8(2) 4 2 ?
 O25 Al8 O27 81.8(2) 4 4 ?
 O25 Al8 O27 82.7(2) . 4 ?
 O25 Al8 O27 81.8(2) 4 3 ?
 O25 Al8 O27 82.7(2) . 2 ?
 O25 Al8 O27 82.7(2) . . ?
 O25 Al8 O27 81.8(2) 4 . ?
 O25 Al8 O27 82.7(2) . 3 ?
 O25 Al8 O24 95.7(3) . . ?
 O25 Al8 O24 94.8(3) 4 . ?
 O27 Al8 O27 0.0(5) 3 4 ?
 O27 Al8 O27 0.0(5) 4 2 ?
 O27 Al8 O27 0.0(5) 3 2 ?
 O27 Al8 O27 0.0(5) . 2 ?
 O27 Al8 O27 0.0(5) 3 . ?
 O27 Al8 O27 0.0(5) . 4 ?
 O24 Al8 O27 174.3(3) . 4 ?
 O24 Al8 O27 174.3(3) . 3 ?
 O24 Al8 O27 174.3(3) . 2 ?
 O24 Al8 O27 174.3(3) . . ?
 O26 Al8 O25 115.3(3) . . ?
 O26 Al8 O25 115.8(3) . 4 ?
 O26 Al8 O27 85.2(3) . 3 ?
 O26 Al8 O27 85.2(3) . 2 ?
 O26 Al8 O27 85.2(3) . . ?
 O26 Al8 O27 85.2(3) . 4 ?
 O26 Al8 O24 100.4(3) . . ?
 Al7 Al4 Pb2 64.03(8) 3 3 ?
 O22 Al4 Pb2 99.1(2) . 3 ?
 O22 Al4 Al7 39.05(19) . 3 ?
 O22 Al4 O20 80.7(3) . 3 ?
 O20 Al4 Pb2 40.99(18) 3 3 ?
 O20 Al4 Al7 42.61(17) 3 3 ?
 O18 Al4 Pb2 149.7(2) . 3 ?
 O18 Al4 Al7 135.8(2) . 3 ?
 O18 Al4 O22 96.7(3) . . ?
 O18 Al4 O20 169.0(3) . 3 ?
 O15 Al4 Pb2 102.0(2) 3 3 ?
 O15 Al4 Al7 125.9(2) 3 3 ?
 O15 Al4 O22 136.8(3) 3 . ?
 O15 Al4 O20 91.2(3) 3 3 ?
 O15 Al4 O18 83.3(3) 3 . ?
 O17 Al4 Pb2 45.8(2) . 3 ?
 O17 Al4 Al7 94.6(2) . 3 ?
 O17 Al4 O22 109.9(3) . . ?
 O17 Al4 O20 86.6(3) . 3 ?
 O17 Al4 O18 104.3(3) . . ?
 O17 Al4 O15 111.9(3) . 3 ?
 O16 Al5 O20 91.3(3) . . ?
 O16 Al5 O21 137.0(3) . . ?
 O18 Al5 O20 169.0(3) . . ?
 O18 Al5 O16 82.8(3) . . ?
 O18 Al5 O21 96.3(3) . . ?
 O19 Al5 O20 86.2(3) . . ?
 O19 Al5 O16 111.5(3) . . ?
 O19 Al5 O18 104.5(3) . . ?
 O19 Al5 O21 110.3(3) . . ?
 O21 Al5 O20 81.8(3) . . ?
 O22 Al7 O20 81.9(3) 4 . ?
 O22 Al7 O24 93.4(3) 4 . ?
 O22 Al7 O21 122.2(3) 4 . ?
 O24 Al7 O20 171.9(3) . . ?
 O21 Al7 O20 82.4(3) . . ?
 O21 Al7 O24 94.7(3) . . ?
 O23 Al7 O22 116.8(3) . 4 ?
 O23 Al7 O20 89.3(3) . . ?
 O23 Al7 O24 98.6(3) . . ?
 O23 Al7 O21 118.2(3) . . ?
 O10 Al3 O18 94.6(3) . . ?
 O10 Al3 O11 92.5(3) . . ?
 O16 Al3 O10 117.1(3) . . ?
 O16 Al3 O18 82.8(3) . . ?
 O16 Al3 O15 122.1(3) . 3 ?
 O16 Al3 O11 94.5(3) . . ?
 O15 Al3 O10 119.8(3) 3 . ?
 O15 Al3 O18 83.0(3) 3 . ?
 O15 Al3 O11 93.0(3) 3 . ?
 O11 Al3 O18 172.9(3) . . ?
 O16 Al2 O12 110.0(3) . . ?
 O16 Al2 O14 106.7(3) . . ?
 O12 Al2 O14 103.6(3) . . ?
 O15 Al2 O16 113.4(3) . . ?
 O15 Al2 O12 109.7(3) . . ?
 O15 Al2 O14 113.0(3) . . ?
 O7 Al1 O7 0.0(6) . 2 ?
 O7 Al1 O7 0.0(6) 3 4 ?
 O7 Al1 O7 0.0(6) . 3 ?
 O7 Al1 O7 0.0(6) 2 3 ?
 O7 Al1 O7 0.0(6) . 4 ?
 O7 Al1 O7 0.0(6) 2 4 ?
 O12 Al1 O7 82.6(3) . 2 ?
 O12 Al1 O7 82.7(3) 3 3 ?
 O12 Al1 O7 82.6(3) . 4 ?
 O12 Al1 O7 82.7(3) 3 . ?
 O12 Al1 O7 82.7(3) 3 4 ?
 O12 Al1 O7 82.6(3) . . ?
 O12 Al1 O7 82.7(3) 3 2 ?
 O12 Al1 O7 82.6(3) . 3 ?
 O12 Al1 O12 120.8(4) 3 . ?
 O12 Al1 O11 94.2(3) 3 . ?
 O12 Al1 O11 95.5(3) . . ?
 O8 Al1 O7 84.5(4) . . ?
 O8 Al1 O7 84.5(4) . 3 ?
 O8 Al1 O7 84.5(4) . 2 ?
 O8 Al1 O7 84.5(4) . 4 ?
 O8 Al1 O12 118.7(3) . . ?
 O8 Al1 O12 116.4(3) . 3 ?
 O8 Al1 O11 100.6(3) . . ?
 O11 Al1 O7 174.8(4) . 2 ?
 O11 Al1 O7 174.8(4) . . ?
 O11 Al1 O7 174.8(4) . 4 ?
 O11 Al1 O7 174.8(4) . 3 ?
 O4 S2 O3 120.4(6) . . ?
 O4 S2 C27 107.0(4) . . ?
 O4 S2 N2 106.7(7) . . ?
 O3 S2 C27 107.6(5) . . ?
 O3 S2 N2 106.3(7) . . ?
 N2 S2 C27 108.4(6) . . ?
 O5 S3 O6 120.2(8) . . ?
 O5 S3 C50 107.0(6) . . ?
 O5 S3 N3 107.0(9) . . ?
 O6 S3 C50 106.5(6) . . ?
 O6 S3 N3 108.7(8) . . ?
 N3 S3 C50 106.8(6) . . ?
 Al1 O7 Pb1 103.9(3) 2 . ?
 Al1 O7 Pb1 103.9(3) . . ?
 Al1 O7 Pb1 103.9(3) 3 . ?
 Al1 O7 Pb1 103.9(3) 4 . ?
 Al1 O7 Al1 86.71(14) 2 3 ?
 Al1 O7 Al1 86.71(14) 4 . ?
 Al1 O7 Al1 152.3(6) 2 . ?
 Al1 O7 Al1 86.71(14) 2 4 ?
 Al1 O7 Al1 152.3(6) 3 4 ?
 Al1 O7 Al1 86.71(14) 3 . ?
 O7 O7 Pb1 0(10) 4 . ?
 O7 O7 Pb1 0(10) 2 . ?
 O7 O7 Pb1 0(10) 3 . ?
 O7 O7 Al1 0(10) 2 2 ?
 O7 O7 Al1 0(10) 4 4 ?
 O7 O7 Al1 0(10) 4 2 ?
 O7 O7 Al1 0(10) 4 3 ?
 O7 O7 Al1 0(10) 2 4 ?
 O7 O7 Al1 0(10) 4 . ?
 O7 O7 Al1 0(10) 2 3 ?
 O7 O7 Al1 0(10) 3 . ?
 O7 O7 Al1 0(10) 3 2 ?
 O7 O7 Al1 0(10) 2 . ?
 O7 O7 Al1 0(10) 3 3 ?
 O7 O7 Al1 0(10) 3 4 ?
 O7 O7 O7 0(10) 4 2 ?
 O7 O7 O7 0(10) 4 3 ?
 O7 O7 O7 0(10) 3 2 ?
 Al6 O25 Al8 126.7(3) . 3 ?
 Al6 O25 Al8 128.6(3) . . ?
 Al8 O25 Al8 104.5(3) . 3 ?
 C46 O28 Al6 129.8(6) . . ?
 Al6 O22 Al4 129.8(3) . . ?
 Al6 O22 Al7 129.3(3) . 3 ?
 Al7 O22 Al4 100.9(3) 3 . ?
 C33 O10 Al3 133.1(7) . . ?
 Al4 O20 Pb2 105.0(3) 4 . ?
 Al5 O20 Pb2 106.8(3) . . ?
 Al5 O20 Al4 144.0(3) . 4 ?
 Al5 O20 Al7 94.2(3) . . ?
 Al7 O20 Pb2 103.6(3) . . ?
 Al7 O20 Al4 94.5(3) . 4 ?
 Al8 O27 Pb3 103.1(3) 3 . ?
 Al8 O27 Pb3 103.1(3) 2 . ?
 Al8 O27 Pb3 103.1(3) 4 . ?
 Al8 O27 Pb3 103.1(3) . . ?
 Al8 O27 Al8 153.8(5) 2 . ?
 Al8 O27 Al8 87.06(12) . 3 ?
 Al8 O27 Al8 153.8(5) 4 3 ?
 Al8 O27 Al8 87.06(12) 2 4 ?
 Al8 O27 Al8 87.06(12) . 4 ?
 Al8 O27 Al8 87.06(12) 2 3 ?
 O27 O27 Pb3 0(10) 4 . ?
 O27 O27 Pb3 0(10) 3 . ?
 O27 O27 Pb3 0(10) 2 . ?
 O27 O27 Al8 0(10) 2 3 ?
 O27 O27 Al8 0(10) 4 2 ?
 O27 O27 Al8 0(10) 3 2 ?
 O27 O27 Al8 0(10) 4 . ?
 O27 O27 Al8 0(10) 3 . ?
 O27 O27 Al8 0(10) 2 . ?
 O27 O27 Al8 0(10) 4 3 ?
 O27 O27 Al8 0(10) 3 3 ?
 O27 O27 Al8 0(10) 3 4 ?
 O27 O27 Al8 0(10) 2 2 ?
 O27 O27 Al8 0(10) 2 4 ?
 O27 O27 Al8 0(10) 4 4 ?
 O27 O27 O27 0(10) 4 2 ?
 O27 O27 O27 0(10) 3 2 ?
 O27 O27 O27 0(10) 4 3 ?
 Al3 O16 Al5 97.9(3) . . ?
 Al2 O16 Al5 133.1(4) . . ?
 Al2 O16 Al3 129.0(3) . . ?
 Al4 O18 Al3 95.1(3) . . ?
 Al5 O18 Al4 139.7(3) . . ?
 Al5 O18 Al3 95.3(3) . . ?
 Al2 O12 Al1 128.3(4) . 4 ?
 Al2 O12 Al1 127.5(4) . . ?
 Al1 O12 Al1 103.2(3) 4 . ?
 Al8 O24 Al7 128.7(3) . . ?
 Al8 O24 H24 117.1 . . ?
 Al7 O24 H24 108.2 . . ?
 Al8 O26 Pb3 105.1(3) . . ?
 C44 O26 Pb3 125.4(5) . . ?
 C44 O26 Al8 128.3(6) . . ?
 Al5 O19 Pb2 102.1(3) . . ?
 C35 O19 Pb2 128.7(6) . . ?
 C35 O19 Al5 127.9(6) . . ?
 Al3 O15 Al4 97.3(3) 4 4 ?
 Al2 O15 Al4 133.4(4) . 4 ?
 Al2 O15 Al3 129.3(3) . 4 ?
 Al1 O8 Pb1 104.7(3) . . ?
 C19 O8 Pb1 125.3(6) . . ?
 C19 O8 Al1 128.4(7) . . ?
 Al6 O21 Al5 130.8(3) . . ?
 Al6 O21 Al7 129.5(3) . . ?
 Al7 O21 Al5 99.7(3) . . ?
 Al4 O17 Pb2 102.3(3) . 3 ?
 C38 O17 Pb2 130.5(6) . 3 ?
 C38 O17 Al4 127.2(7) . . ?
 Al3 O11 H11 99.1 . . ?
 Al1 O11 Al3 130.2(4) . . ?
 Al1 O11 H11 130.7 . . ?
 C17 O14 Al2 125.3(6) . . ?
 N1 S1 C11 106.1(8) . . ?
 O1 S1 C11 110.2(11) . . ?
 O1 S1 N1 116.6(12) . . ?
 O2 S1 C11 97.1(10) . . ?
 O2 S1 N1 94.6(12) . . ?
 O2 S1 O1 128.9(10) . . ?
 Al7 O23 Pb2 100.1(3) . . ?
 C41 O23 Pb2 126.2(6) . . ?
 C41 O23 Al7 132.3(6) . . ?
 C17 O13 Pb2 157.8(7) . . ?
 O28 C46 C47 116.5(9) . . ?
 O29 C46 O28 123.0(9) . . ?
 O29 C46 C47 120.5(8) . . ?
 O26 C44 H44 108.3 . . ?
 O26 C44 C43 109.9(8) . . ?
 O26 C44 C45 108.3(9) . . ?
 C43 C44 H44 108.3 . . ?
 C45 C44 H44 108.3 . . ?
 C45 C44 C43 113.6(10) . . ?
 O10 C33 C30 116.6(9) . . ?
 O9 C33 O10 125.1(10) . . ?
 O9 C33 C30 118.2(9) . . ?
 C30 C31 H31 120.0 . . ?
 C30 C31 C32 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C31 C30 C33 119.3(6) . . ?
 C31 C30 C29 120.0 . . ?
 C29 C30 C33 120.6(6) . . ?
 C30 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C28 C27 S2 120.6(4) . . ?
 C28 C27 C32 120.0 . . ?
 C32 C27 S2 119.3(4) . . ?
 C31 C32 H32 120.0 . . ?
 C27 C32 C31 120.0 . . ?
 C27 C32 H32 120.0 . . ?
 O23 C41 H41 108.2 . . ?
 O23 C41 C40 109.2(10) . . ?
 O23 C41 C42 109.4(10) . . ?
 C40 C41 H41 108.2 . . ?
 C40 C41 C42 113.6(12) . . ?
 C42 C41 H41 108.2 . . ?
 O14 C17 C14 113.6(9) . . ?
 O13 C17 O14 124.8(9) . . ?
 O13 C17 C14 121.7(10) . . ?
 O19 C35 H35 107.8 . . ?
 O19 C35 C34 110.5(10) . . ?
 O19 C35 C36 110.6(10) . . ?
 C34 C35 H35 107.8 . . ?
 C36 C35 H35 107.8 . . ?
 C36 C35 C34 112.1(12) . . ?
 O17 C38 H38 109.8 . . ?
 O17 C38 C39 109.2(10) . . ?
 O17 C38 C37 107.5(11) . . ?
 C39 C38 H38 109.8 . . ?
 C39 C38 C37 110.6(18) . . ?
 C37 C38 H38 109.8 . . ?
 C48 C47 C46 120.9(6) . . ?
 C48 C47 C52 120.0 . . ?
 C52 C47 C46 119.1(6) . . ?
 C47 C48 H48 120.0 . . ?
 C49 C48 C47 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 120.5(5) . . ?
 C51 C50 S3 119.5(5) . . ?
 C51 C50 C49 120.0 . . ?
 C50 C51 H51 120.0 . . ?
 C52 C51 C50 120.0 . . ?
 C52 C51 H51 120.0 . . ?
 C47 C52 H52 120.0 . . ?
 C51 C52 C47 120.0 . . ?
 C51 C52 H52 120.0 . . ?
 C44 C43 H43A 109.5 . . ?
 C44 C43 H43B 109.5 . . ?
 C44 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C23 N2 S2 115.5(16) . . ?
 C24 N2 S2 116.9(14) . . ?
 C24 N2 C23 118(2) . . ?
 C44 C45 H45A 109.5 . . ?
 C44 C45 H45B 109.5 . . ?
 C44 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 O8 C19 H19 108.6 . . ?
 O8 C19 C20 110.3(12) . . ?
 O8 C19 C18 107.2(11) . . ?
 C20 C19 H19 108.6 . . ?
 C18 C19 H19 108.6 . . ?
 C18 C19 C20 113.4(13) . . ?
 C14 C15 H15 120.0 . . ?
 C14 C15 C16 120.0 . . ?
 C16 C15 H15 120.0 . . ?
 C15 C14 C17 120.9(7) . . ?
 C13 C14 C17 119.1(7) . . ?
 C13 C14 C15 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 S1 126.1(9) . . ?
 C12 C11 C16 120.0 . . ?
 C16 C11 S1 113.9(9) . . ?
 C15 C16 H16 120.0 . . ?
 C11 C16 C15 120.0 . . ?
 C11 C16 H16 120.0 . . ?
 C35 C34 H34A 109.5 . . ?
 C35 C34 H34B 109.5 . . ?
 C35 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C53 N3 S3 121.4(19) . . ?
 C53 N3 C56 114(2) . . ?
 C56 N3 S3 116.7(17) . . ?
 C7 N1 S1 117.1(19) . . ?
 C7 N1 C8 129(3) . . ?
 C8 N1 S1 100(2) . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 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 . . ?
 C41 C40 H40A 109.5 . . ?
 C41 C40 H40B 109.5 . . ?
 C41 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C38 C37 H37A 109.5 . . ?
 C38 C37 H37B 109.5 . . ?
 C38 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N2 C23 H23A 109.6 . . ?
 N2 C23 H23B 109.6 . . ?
 N2 C23 C22 110(2) . . ?
 H23A C23 H23B 108.1 . . ?
 C22 C23 H23A 109.6 . . ?
 C22 C23 H23B 109.6 . . ?
 N2 C24 H24A 108.3 . . ?
 N2 C24 H24B 108.3 . . ?
 N2 C24 C25 116(2) . . ?
 H24A C24 H24B 107.4 . . ?
 C25 C24 H24A 108.3 . . ?
 C25 C24 H24B 108.3 . . ?
 N3 C53 H53A 109.9 . . ?
 N3 C53 H53B 109.9 . . ?
 N3 C53 C54 109(3) . . ?
 H53A C53 H53B 108.3 . . ?
 C54 C53 H53A 109.9 . . ?
 C54 C53 H53B 109.9 . . ?
 N5 C1 H1 120.0 . . ?
 N5 C1 C2 120.0 . . ?
 C2 C1 H1 120.0 . . ?
 C1 N5 C4 120.0 . . ?
 N5 C4 H4 120.0 . . ?
 C3 C4 N5 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C4 C3 H3 120.0 . . ?
 C4 C3 N4 120.0 . . ?
 N4 C3 H3 120.0 . . ?
 C2 N4 C3 120.0 . . ?
 C1 C2 H2 120.0 . . ?
 N4 C2 C1 120.0 . . ?
 N4 C2 H2 120.0 . . ?
 N3 C56 H56A 106.6 . . ?
 N3 C56 H56B 106.6 . . ?
 N3 C56 C57 123(2) . . ?
 H56A C56 H56B 106.6 . . ?
 C57 C56 H56A 106.6 . . ?
 C57 C56 H56B 106.6 . . ?
 C23 C22 H22A 109.5 . . ?
 C23 C22 H22B 109.5 . . ?
 H22A C22 H22B 108.1 . . ?
 C21 C22 C23 110.9(10) . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 C56 C57 C58 111.8(10) . . ?
 C56 C57 H57A 109.3 . . ?
 C56 C57 H57B 109.3 . . ?
 C58 C57 H57A 109.3 . . ?
 C58 C57 H57B 109.3 . . ?
 H57A C57 H57B 107.9 . . ?
 N1 C7 H7A 110.6 . . ?
 N1 C7 H7B 110.6 . . ?
 N1 C7 C6 106(3) . . ?
 H7A C7 H7B 108.8 . . ?
 C6 C7 H7A 110.6 . . ?
 C6 C7 H7B 110.6 . . ?
 C24 C25 H25A 109.8 . . ?
 C24 C25 H25B 109.8 . . ?
 C24 C25 C26 110(2) . . ?
 H25A C25 H25B 108.2 . . ?
 C26 C25 H25A 109.8 . . ?
 C26 C25 H25B 109.8 . . ?
 C7 C6 H6A 109.4 . . ?
 C7 C6 H6B 109.4 . . ?
 C7 C6 C5 111.3(10) . . ?
 H6A C6 H6B 108.0 . . ?
 C5 C6 H6A 109.4 . . ?
 C5 C6 H6B 109.4 . . ?
 N1 C8 H8A 104.7 . . ?
 N1 C8 H8B 104.7 . . ?
 N1 C8 C9 130(3) . . ?
 H8A C8 H8B 105.7 . . ?
 C9 C8 H8A 104.7 . . ?
 C9 C8 H8B 104.7 . . ?
 C8 C9 H9A 109.3 . . ?
 C8 C9 H9B 109.3 . . ?
 C8 C9 C10 111.4(10) . . ?
 H9A C9 H9B 108.0 . . ?
 C10 C9 H9A 109.3 . . ?
 C10 C9 H9B 109.3 . . ?
 C53 C54 H54A 109.3 . . ?
 C53 C54 H54B 109.3 . . ?
 H54A C54 H54B 108.0 . . ?
 C55 C54 C53 111.4(10) . . ?
 C55 C54 H54A 109.3 . . ?
 C55 C54 H54B 109.3 . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 C54 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C22 C21 H21A 116.5 . . ?
 C22 C21 H21B 98.3 . . ?
 C22 C21 H21C 113.1 . . ?
 H21A C21 H21B 111.6 . . ?
 H21A C21 H21C 104.6 . . ?
 H21B C21 H21C 113.1 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C6 C5 H5A 94.4 . . ?
 C6 C5 H5B 111.0 . . ?
 C6 C5 H5C 121.8 . . ?
 H5A C5 H5B 109.8 . . ?
 H5A C5 H5C 114.6 . . ?
 H5B C5 H5C 104.9 . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 C9 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 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
 Pb3 O26 C44 C43 97.4(9) . . . . ?
 Pb3 O26 C44 C45 -27.2(12) . . . . ?
 Pb2 Al4 O22 Al6 152.5(4) 3 . . . ?
 Pb2 Al4 O22 Al7 -25.8(3) 3 . . 3 ?
 Pb2 Al4 O18 Al5 -161.5(3) 3 . . . ?
 Pb2 Al4 O18 Al3 94.0(4) 3 . . . ?
 Pb2 Al4 O17 C38 177.6(8) 3 . . . ?
 Pb2 O19 C35 C34 -17.8(14) . . . . ?
 Pb2 O19 C35 C36 106.9(12) . . . . ?
 Pb2 O17 C38 C39 -68.8(16) 3 . . . ?
 Pb2 O17 C38 C37 51.3(14) 3 . . . ?
 Pb2 O23 C41 C40 -60.3(13) . . . . ?
 Pb2 O23 C41 C42 64.5(12) . . . . ?
 Pb2 O13 C17 O14 50(3) . . . . ?
 Pb2 O13 C17 C14 -130.7(16) . . . . ?
 Pb1 O8 C19 C20 -88.7(12) . . . . ?
 Pb1 O8 C19 C18 35.1(15) . . . . ?
 Al6 O28 C46 O29 -11.6(14) . . . . ?
 Al6 O28 C46 C47 171.2(6) . . . . ?
 Al8 O26 C44 C43 -68.5(11) . . . . ?
 Al8 O26 C44 C45 166.9(8) . . . . ?
 Al4 O17 C38 C39 114.3(14) . . . . ?
 Al4 O17 C38 C37 -125.6(12) . . . . ?
 Al5 O19 C35 C34 147.6(10) . . . . ?
 Al5 O19 C35 C36 -87.7(13) . . . . ?
 Al7 Al4 O22 Al6 178.3(6) 3 . . . ?
 Al7 Al4 O18 Al5 -40.7(8) 3 . . . ?
 Al7 Al4 O18 Al3 -145.1(2) 3 . . . ?
 Al7 Al4 O17 Pb2 46.3(2) 3 . . 3 ?
 Al7 Al4 O17 C38 -136.2(7) 3 . . . ?
 Al7 O23 C41 C40 103.2(12) . . . . ?
 Al7 O23 C41 C42 -131.9(9) . . . . ?
 Al3 O10 C33 C30 166.2(7) . . . . ?
 Al3 O10 C33 O9 -17.2(19) . . . . ?
 Al2 O14 C17 O13 -29.6(16) . . . . ?
 Al2 O14 C17 C14 151.1(7) . . . . ?
 Al1 O8 C19 C20 74.7(15) . . . . ?
 Al1 O8 C19 C18 -161.4(10) . . . . ?
 S2 C27 C32 C31 -176.5(6) . . . . ?
 S2 N2 C23 C22 -128(2) . . . . ?
 S2 N2 C24 C25 102(2) . . . . ?
 S3 C50 C51 C52 178.5(7) . . . . ?
 S3 N3 C53 C54 -116(3) . . . . ?
 S3 N3 C56 C57 119(3) . . . . ?
 O7 Al1 O12 Al2 172.6(5) 4 . . . ?
 O7 Al1 O12 Al2 172.6(5) . . . . ?
 O7 Al1 O12 Al2 172.6(5) 2 . . . ?
 O7 Al1 O12 Al2 172.6(5) 3 . . . ?
 O7 Al1 O12 Al1 -18.0(3) 2 . . 4 ?
 O7 Al1 O12 Al1 -18.0(3) 4 . . 4 ?
 O7 Al1 O12 Al1 -18.0(3) . . . 4 ?
 O7 Al1 O12 Al1 -18.0(3) 3 . . 4 ?
 O7 Al1 O8 Pb1 1.1(2) 4 . . . ?
 O7 Al1 O8 Pb1 1.1(2) 3 . . . ?
 O7 Al1 O8 Pb1 1.1(2) 2 . . . ?
 O7 Al1 O8 Pb1 1.1(2) . . . . ?
 O7 Al1 O8 C19 -165.0(9) 2 . . . ?
 O7 Al1 O8 C19 -165.0(9) . . . . ?
 O7 Al1 O8 C19 -165.0(9) 3 . . . ?
 O7 Al1 O8 C19 -165.0(9) 4 . . . ?
 O25 Al6 O28 C46 65.2(8) . . . . ?
 O25 Al6 O22 Al4 147.7(4) . . . . ?
 O25 Al6 O22 Al7 -34.4(5) . . . 3 ?
 O25 Al6 O21 Al5 -147.8(4) . . . . ?
 O25 Al6 O21 Al7 33.1(5) . . . . ?
 O25 Al8 O25 Al6 94.2(5) 4 . . . ?
 O25 Al8 O25 Al8 -91.2(4) 4 . . 3 ?
 O25 Al8 O24 Al7 -64.9(4) 4 . . . ?
 O25 Al8 O24 Al7 60.7(4) . . . . ?
 O25 Al8 O26 Pb3 78.1(3) 4 . . . ?
 O25 Al8 O26 Pb3 -80.0(3) . . . . ?
 O25 Al8 O26 C44 -113.8(8) 4 . . . ?
 O25 Al8 O26 C44 88.2(8) . . . . ?
 O28 Al6 O25 Al8 84.8(4) . . . . ?
 O28 Al6 O25 Al8 -88.7(4) . . . 3 ?
 O28 Al6 O22 Al4 -91.8(5) . . . . ?
 O28 Al6 O22 Al7 86.1(5) . . . 3 ?
 O28 Al6 O21 Al5 93.9(5) . . . . ?
 O28 Al6 O21 Al7 -85.2(5) . . . . ?
 O28 C46 C47 C48 7.6(11) . . . . ?
 O28 C46 C47 C52 -173.7(7) . . . . ?
 O22 Al6 O25 Al8 31.6(5) . . . 3 ?
 O22 Al6 O25 Al8 -154.9(4) . . . . ?
 O22 Al6 O28 C46 -55.5(8) . . . . ?
 O22 Al6 O21 Al5 -25.6(6) . . . . ?
 O22 Al6 O21 Al7 155.3(4) . . . . ?
 O22 Al4 O18 Al5 -40.5(6) . . . . ?
 O22 Al4 O18 Al3 -144.9(3) . . . . ?
 O22 Al4 O17 Pb2 83.2(3) . . . 3 ?
 O22 Al4 O17 C38 -99.2(7) . . . . ?
 O22 Al7 O24 Al8 63.2(5) 4 . . . ?
 O22 Al7 O21 Al6 -94.4(5) 4 . . . ?
 O22 Al7 O21 Al5 86.3(4) 4 . . . ?
 O22 Al7 O23 Pb2 -80.5(3) 4 . . . ?
 O22 Al7 O23 C41 112.9(9) 4 . . . ?
 O10 Al3 O16 Al5 -82.8(4) . . . . ?
 O10 Al3 O16 Al2 98.3(5) . . . . ?
 O10 Al3 O18 Al4 -110.9(3) . . . . ?
 O10 Al3 O18 Al5 108.0(3) . . . . ?
 O10 Al3 O11 Al1 -177.3(5) . . . . ?
 O10 C33 C30 C31 -160.1(8) . . . . ?
 O10 C33 C30 C29 16.8(13) . . . . ?
 O20 Al4 O22 Al6 -170.7(5) 3 . . . ?
 O20 Al4 O22 Al7 11.0(3) 3 . . 3 ?
 O20 Al4 O18 Al5 35.2(18) 3 . . . ?
 O20 Al4 O18 Al3 -69.2(15) 3 . . . ?
 O20 Al4 O17 Pb2 4.4(2) 3 . . 3 ?
 O20 Al4 O17 C38 -178.1(7) 3 . . . ?
 O20 Al5 O16 Al3 -179.6(3) . . . . ?
 O20 Al5 O16 Al2 -0.7(5) . . . . ?
 O20 Al5 O18 Al4 -38.2(18) . . . . ?
 O20 Al5 O18 Al3 66.1(15) . . . . ?
 O20 Al5 O19 Pb2 -4.1(2) . . . . ?
 O20 Al5 O19 C35 -172.5(8) . . . . ?
 O20 Al5 O21 Al6 169.8(5) . . . . ?
 O20 Al5 O21 Al7 -10.9(3) . . . . ?
 O20 Al7 O21 Al6 -169.9(5) . . . . ?
 O20 Al7 O21 Al5 10.8(3) . . . . ?
 O20 Al7 O23 Pb2 0.1(3) . . . . ?
 O20 Al7 O23 C41 -166.5(9) . . . . ?
 O27 Al8 O25 Al6 168.9(4) 2 . . . ?
 O27 Al8 O25 Al6 168.9(4) . . . . ?
 O27 Al8 O25 Al6 168.9(4) 4 . . . ?
 O27 Al8 O25 Al6 168.9(4) 3 . . . ?
 O27 Al8 O25 Al8 -16.5(3) 4 . . 3 ?
 O27 Al8 O25 Al8 -16.5(3) 3 . . 3 ?
 O27 Al8 O25 Al8 -16.5(3) . . . 3 ?
 O27 Al8 O25 Al8 -16.5(3) 2 . . 3 ?
 O27 Al8 O26 Pb3 -0.4(2) 4 . . . ?
 O27 Al8 O26 Pb3 -0.4(2) . . . . ?
 O27 Al8 O26 Pb3 -0.4(2) 2 . . . ?
 O27 Al8 O26 Pb3 -0.4(2) 3 . . . ?
 O27 Al8 O26 C44 167.7(8) 4 . . . ?
 O27 Al8 O26 C44 167.7(8) 3 . . . ?
 O27 Al8 O26 C44 167.7(8) 2 . . . ?
 O27 Al8 O26 C44 167.7(8) . . . . ?
 O16 Al5 O20 Pb2 -106.9(3) . . . . ?
 O16 Al5 O20 Al4 44.1(6) . . . 4 ?
 O16 Al5 O20 Al7 147.6(3) . . . . ?
 O16 Al5 O18 Al4 -95.9(6) . . . . ?
 O16 Al5 O18 Al3 8.5(3) . . . . ?
 O16 Al5 O19 Pb2 85.8(3) . . . . ?
 O16 Al5 O19 C35 -82.6(8) . . . . ?
 O16 Al5 O21 Al6 86.8(6) . . . . ?
 O16 Al5 O21 Al7 -93.9(5) . . . . ?
 O16 Al3 O10 C33 -94.6(10) . . . . ?
 O16 Al3 O18 Al4 132.3(3) . . . . ?
 O16 Al3 O18 Al5 -8.7(3) . . . . ?
 O16 Al3 O11 Al1 -59.9(5) . . . . ?
 O16 Al2 O12 Al1 159.2(4) . . . 4 ?
 O16 Al2 O12 Al1 -33.9(5) . . . . ?
 O16 Al2 O15 Al4 21.9(6) . . . 4 ?
 O16 Al2 O15 Al3 -156.3(4) . . . 4 ?
 O16 Al2 O14 C17 -50.9(9) . . . . ?
 O18 Al4 O22 Al6 -1.5(5) . . . . ?
 O18 Al4 O22 Al7 -179.8(3) . . . 3 ?
 O18 Al4 O17 Pb2 -174.0(2) . . . 3 ?
 O18 Al4 O17 C38 3.5(8) . . . . ?
 O18 Al5 O20 Pb2 -163.8(14) . . . . ?
 O18 Al5 O20 Al4 -12.9(18) . . . 4 ?
 O18 Al5 O20 Al7 90.6(15) . . . . ?
 O18 Al5 O16 Al3 -8.9(3) . . . . ?
 O18 Al5 O16 Al2 170.0(5) . . . . ?
 O18 Al5 O19 Pb2 173.7(2) . . . . ?
 O18 Al5 O19 C35 5.2(8) . . . . ?
 O18 Al5 O21 Al6 0.7(5) . . . . ?
 O18 Al5 O21 Al7 -180.0(3) . . . . ?
 O18 Al3 O10 C33 -178.8(10) . . . . ?
 O18 Al3 O16 Al5 8.7(3) . . . . ?
 O18 Al3 O16 Al2 -170.3(5) . . . . ?
 O12 Al2 O16 Al5 -145.2(5) . . . . ?
 O12 Al2 O16 Al3 33.4(6) . . . . ?
 O12 Al2 O15 Al4 145.4(5) . . . 4 ?
 O12 Al2 O15 Al3 -32.8(5) . . . 4 ?
 O12 Al2 O14 C17 -167.0(8) . . . . ?
 O12 Al1 O12 Al2 95.7(5) 3 . . . ?
 O12 Al1 O12 Al1 -94.8(3) 3 . . 4 ?
 O12 Al1 O8 Pb1 80.1(4) 3 . . . ?
 O12 Al1 O8 Pb1 -77.3(4) . . . . ?
 O12 Al1 O8 C19 116.6(9) . . . . ?
 O12 Al1 O8 C19 -85.9(10) 3 . . . ?
 O12 Al1 O11 Al3 -62.1(5) 3 . . . ?
 O12 Al1 O11 Al3 59.4(5) . . . . ?
 O24 Al8 O25 Al6 -5.6(4) . . . . ?
 O24 Al8 O25 Al8 169.0(3) . . . 3 ?
 O24 Al8 O26 Pb3 178.6(3) . . . . ?
 O24 Al8 O26 C44 -13.3(8) . . . . ?
 O24 Al7 O21 Al6 2.6(5) . . . . ?
 O24 Al7 O21 Al5 -176.7(3) . . . . ?
 O24 Al7 O23 Pb2 -178.7(2) . . . . ?
 O24 Al7 O23 C41 14.7(9) . . . . ?
 O26 Al8 O25 Al6 -110.0(4) . . . . ?
 O26 Al8 O25 Al8 64.6(4) . . . 3 ?
 O26 Al8 O24 Al7 177.8(4) . . . . ?
 O19 Al5 O20 Pb2 4.5(3) . . . . ?
 O19 Al5 O20 Al4 155.5(5) . . . 4 ?
 O19 Al5 O20 Al7 -101.0(3) . . . . ?
 O19 Al5 O16 Al3 93.9(4) . . . . ?
 O19 Al5 O16 Al2 -87.2(5) . . . . ?
 O19 Al5 O18 Al4 153.8(5) . . . . ?
 O19 Al5 O18 Al3 -101.9(3) . . . . ?
 O19 Al5 O21 Al6 -107.3(5) . . . . ?
 O19 Al5 O21 Al7 72.0(4) . . . . ?
 O15 Al4 O22 Al6 -88.9(6) 3 . . . ?
 O15 Al4 O22 Al7 92.8(5) 3 . . 3 ?
 O15 Al4 O18 Al5 96.0(6) 3 . . . ?
 O15 Al4 O18 Al3 -8.5(3) 3 . . . ?
 O15 Al4 O17 Pb2 -85.6(3) 3 . . 3 ?
 O15 Al4 O17 C38 92.0(7) 3 . . . ?
 O15 Al3 O10 C33 96.7(10) 3 . . . ?
 O15 Al3 O16 Al5 85.7(4) 3 . . . ?
 O15 Al3 O16 Al2 -93.3(5) 3 . . . ?
 O15 Al3 O18 Al4 8.6(3) 3 . . . ?
 O15 Al3 O18 Al5 -132.5(3) 3 . . . ?
 O15 Al3 O11 Al1 62.7(5) 3 . . . ?
 O15 Al2 O16 Al5 -21.9(6) . . . . ?
 O15 Al2 O16 Al3 156.7(4) . . . . ?
 O15 Al2 O12 Al1 -159.4(4) . . . . ?
 O15 Al2 O12 Al1 33.8(5) . . . 4 ?
 O15 Al2 O14 C17 74.4(9) . . . . ?
 O8 Al1 O12 Al2 -107.8(5) . . . . ?
 O8 Al1 O12 Al1 61.6(5) . . . 4 ?
 O8 Al1 O11 Al3 -180.0(5) . . . . ?
 O21 Al6 O25 Al8 -31.4(5) . . . . ?
 O21 Al6 O25 Al8 155.1(3) . . . 3 ?
 O21 Al6 O28 C46 -176.8(7) . . . . ?
 O21 Al6 O22 Al4 26.0(5) . . . . ?
 O21 Al6 O22 Al7 -156.1(4) . . . 3 ?
 O21 Al5 O20 Pb2 115.7(3) . . . . ?
 O21 Al5 O20 Al4 -93.3(6) . . . 4 ?
 O21 Al5 O20 Al7 10.2(3) . . . . ?
 O21 Al5 O16 Al3 -100.4(5) . . . . ?
 O21 Al5 O16 Al2 78.5(7) . . . . ?
 O21 Al5 O18 Al4 40.8(6) . . . . ?
 O21 Al5 O18 Al3 145.2(3) . . . . ?
 O21 Al5 O19 Pb2 -83.8(3) . . . . ?
 O21 Al5 O19 C35 107.8(8) . . . . ?
 O21 Al7 O24 Al8 -59.5(5) . . . . ?
 O21 Al7 O23 Pb2 81.1(3) . . . . ?
 O21 Al7 O23 C41 -85.5(9) . . . . ?
 O17 Al4 O22 Al6 106.4(5) . . . . ?
 O17 Al4 O22 Al7 -72.0(4) . . . 3 ?
 O17 Al4 O18 Al5 -153.0(5) . . . . ?
 O17 Al4 O18 Al3 102.5(3) . . . . ?
 O11 Al3 O10 C33 1.8(10) . . . . ?
 O11 Al3 O16 Al5 -177.9(3) . . . . ?
 O11 Al3 O16 Al2 3.1(5) . . . . ?
 O11 Al1 O12 Al2 -2.5(5) . . . . ?
 O11 Al1 O12 Al1 166.9(3) . . . 4 ?
 O11 Al1 O8 Pb1 -179.7(3) . . . . ?
 O11 Al1 O8 C19 14.2(10) . . . . ?
 O29 C46 C47 C48 -169.7(8) . . . . ?
 O29 C46 C47 C52 9.0(12) . . . . ?
 O14 Al2 O16 Al5 103.1(5) . . . . ?
 O14 Al2 O16 Al3 -78.3(5) . . . . ?
 O14 Al2 O12 Al1 79.8(5) . . . . ?
 O14 Al2 O12 Al1 -87.0(5) . . . 4 ?
 O14 Al2 O15 Al4 -99.6(5) . . . 4 ?
 O14 Al2 O15 Al3 82.1(5) . . . 4 ?
 O14 C17 C14 C15 -7.9(12) . . . . ?
 O14 C17 C14 C13 171.9(7) . . . . ?
 S1 C11 C16 C15 -179.8(8) . . . . ?
 S1 N1 C7 C6 121(3) . . . . ?
 S1 N1 C8 C9 -136(4) . . . . ?
 O23 Al7 O24 Al8 -179.0(4) . . . . ?
 O23 Al7 O21 Al6 105.0(5) . . . . ?
 O23 Al7 O21 Al5 -74.3(4) . . . . ?
 O13 C17 C14 C15 172.7(9) . . . . ?
 O13 C17 C14 C13 -7.5(14) . . . . ?
 O4 S2 C27 C28 18.6(7) . . . . ?
 O4 S2 C27 C32 -164.9(5) . . . . ?
 O4 S2 N2 C23 169.5(15) . . . . ?
 O4 S2 N2 C24 -45.3(15) . . . . ?
 O5 S3 C50 C49 -25.7(8) . . . . ?
 O5 S3 C50 C51 155.8(7) . . . . ?
 O5 S3 N3 C53 34(2) . . . . ?
 O5 S3 N3 C56 -178.2(15) . . . . ?
 C46 C47 C48 C49 178.6(8) . . . . ?
 C46 C47 C52 C51 -178.7(8) . . . . ?
 O3 S2 C27 C28 149.4(6) . . . . ?
 O3 S2 C27 C32 -34.1(6) . . . . ?
 O3 S2 N2 C23 39.9(17) . . . . ?
 O3 S2 N2 C24 -174.9(14) . . . . ?
 C33 C30 C29 C28 -176.9(8) . . . . ?
 C31 C30 C29 C28 0.0 . . . . ?
 C30 C31 C32 C27 0.0 . . . . ?
 C30 C29 C28 C27 0.0 . . . . ?
 C29 C28 C27 S2 176.5(6) . . . . ?
 C29 C28 C27 C32 0.0 . . . . ?
 C28 C27 C32 C31 0.0 . . . . ?
 C27 S2 N2 C23 -75.6(17) . . . . ?
 C27 S2 N2 C24 69.6(15) . . . . ?
 C32 C31 C30 C33 176.9(8) . . . . ?
 C32 C31 C30 C29 0.0 . . . . ?
 O9 C33 C30 C31 23.1(14) . . . . ?
 O9 C33 C30 C29 -160.0(10) . . . . ?
 C17 C14 C13 C12 -179.8(9) . . . . ?
 O6 S3 C50 C49 -155.4(7) . . . . ?
 O6 S3 C50 C51 26.1(9) . . . . ?
 O6 S3 N3 C53 164.9(19) . . . . ?
 O6 S3 N3 C56 -47.0(16) . . . . ?
 C47 C48 C49 C50 0.0 . . . . ?
 C48 C47 C52 C51 0.0 . . . . ?
 C48 C49 C50 S3 -178.5(7) . . . . ?
 C48 C49 C50 C51 0.0 . . . . ?
 C49 C50 C51 C52 0.0 . . . . ?
 C50 S3 N3 C53 -81(2) . . . . ?
 C50 S3 N3 C56 67.5(17) . . . . ?
 C50 C51 C52 C47 0.0 . . . . ?
 C52 C47 C48 C49 0.0 . . . . ?
 N2 S2 C27 C28 -96.1(7) . . . . ?
 N2 S2 C27 C32 80.4(7) . . . . ?
 N2 C23 C22 C21 -175(3) . . . . ?
 N2 C24 C25 C26 -171(2) . . . . ?
 C15 C14 C13 C12 0.0 . . . . ?
 C14 C15 C16 C11 0.0 . . . . ?
 C14 C13 C12 C11 0.0 . . . . ?
 C13 C12 C11 S1 179.7(9) . . . . ?
 C13 C12 C11 C16 0.0 . . . . ?
 C12 C11 C16 C15 0.0 . . . . ?
 C11 S1 N1 C7 58(2) . . . . ?
 C11 S1 N1 C8 -86(2) . . . . ?
 C16 C15 C14 C17 179.8(10) . . . . ?
 C16 C15 C14 C13 0.0 . . . . ?
 N3 S3 C50 C49 88.6(9) . . . . ?
 N3 S3 C50 C51 -89.8(9) . . . . ?
 N3 C53 C54 C55 165(3) . . . . ?
 N3 C56 C57 C58 -164(3) . . . . ?
 N1 S1 C11 C12 -79.8(11) . . . . ?
 N1 S1 C11 C16 99.9(11) . . . . ?
 N1 C7 C6 C5 171(3) . . . . ?
 N1 C8 C9 C10 -148(4) . . . . ?
 C23 N2 C24 C25 -113(3) . . . . ?
 C24 N2 C23 C22 87(3) . . . . ?
 C53 N3 C56 C57 -90(4) . . . . ?
 C1 N5 C4 C3 0.0 . . . . ?
 N5 C1 C2 N4 0.0 . . . . ?
 N5 C4 C3 N4 0.0 . . . . ?
 C4 C3 N4 C2 0.0 . . . . ?
 C3 N4 C2 C1 0.0 . . . . ?
 C2 C1 N5 C4 0.0 . . . . ?
 C56 N3 C53 C54 95(3) . . . . ?
 O1 S1 C11 C12 153.1(11) . . . . ?
 O1 S1 C11 C16 -27.2(12) . . . . ?
 O1 S1 N1 C7 -179(2) . . . . ?
 O1 S1 N1 C8 37(2) . . . . ?
 C7 N1 C8 C9 86(5) . . . . ?
 C8 N1 C7 C6 -107(4) . . . . ?
 O2 S1 C11 C12 17.1(11) . . . . ?
 O2 S1 C11 C16 -163.2(9) . . . . ?
 O2 S1 N1 C7 -41(2) . . . . ?
 O2 S1 N1 C8 175(2) . . . . ?

_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 -0.004 -0.024 0.383 16.2 0.0 ?
 2 0.004 0.024 0.617 16.2 0.0 ?
 3 -0.429 0.611 1.000 2077.6 211.0 ?
 4 -0.024 0.504 0.383 16.2 0.0 ?
 5 0.024 0.496 0.617 16.2 0.0 ?
 6 0.250 0.250 0.386 85.2 19.4 ?
 7 0.250 0.750 0.500 20.9 0.0 ?
 8 0.476 0.004 0.617 16.2 0.0 ?
 9 0.496 0.476 0.617 16.2 0.0 ?
 10 0.504 0.524 0.383 16.2 0.0 ?
 11 0.524 -0.004 0.383 16.2 0.0 ?
 12 0.750 0.750 0.614 85.2 19.4 ?
 13 0.750 0.250 0.500 20.9 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  3.092
_oxdiff_exptl_absorpt_empirical_full_min  0.523
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G10
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb3       2.96 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@G10
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. 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@G10
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. 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@G10
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............     0.0221 Ang.
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. Some refined commands such as DELU, SIMU and 
ISOR were used to address, but failed. After inspection, this does not affect 
the correct assignment of atom types.
;
_vrf_PLAT971_SAlOC-1@G10
;
PROBLEM:  Check Calcd Resid. Dens.  1.40Ang From Pb1             2.61 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.
;
# end Validation Reply Form