data_SAlOC-1
_audit_creation_date               2024-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C216 H364 Al32 N12 O110 Pb6 S12'
_chemical_formula_sum              'C216 H364 Al32 N12 O110 Pb6 S12'
_chemical_formula_weight           7380.39
_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                     29.8347(2)
_cell_length_b                     29.8347(2)
_cell_length_c                     19.4324(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17297.0(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      95208
_cell_measurement_temperature      100.01(13)
_cell_measurement_theta_max        64.8110
_cell_measurement_theta_min        2.0140
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.261
_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      1.417
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7448
_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    0.0865
_diffrn_reflns_av_unetI/netI       0.0301
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         35
_diffrn_reflns_limit_h_min         -28
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -35
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              198860
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          52.930
_diffrn_reflns_theta_max           52.930
_diffrn_reflns_theta_min           2.359
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(13)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -34.00  73.00   0.50    0.50    --   39.53 -83.00  19.00  214
  2  ω    -75.00  33.00   0.50    0.50    --  -41.41  83.00 140.00  216
  3  ω     12.00 120.00   0.50    1.80    --   86.42 -83.00  19.00  216
  4  ω     81.00 161.00   0.50    1.80    --   86.42  83.00 140.00  160
  5  ω   -162.00 -81.00   0.50    1.80    --  -88.29 -83.00  19.00  162
  6  ω   -122.00 -14.00   0.50    1.80    --  -88.29  83.00 140.00  216
  7  ω      9.00 114.00   0.50    0.50    --   39.53  77.00-150.00  210
  8  ω     20.00  93.00   0.50    0.50    --   39.53-125.00-180.00  146
  9  ω     20.00  93.00   0.50    0.50    --   39.53-125.00 120.00  146
 10  ω    -39.00  65.00   0.50    0.50    --   39.53 -38.00  90.00  208
 11  ω     20.00 111.00   0.50    1.80    --   86.42-125.00-180.00  182
 12  ω     20.00 111.00   0.50    1.80    --   86.42-125.00 -60.00  182
 13  ω     10.00  77.00   0.50    1.80    --   86.42 -45.00 -30.00  134
 14  ω     79.00 159.00   0.50    1.80    --   86.42 125.00  30.00  160
 15  ω     11.00 105.00   0.50    1.80    --   86.42 -94.00-150.00  188
 16  ω     20.00 111.00   0.50    1.80    --   86.42-125.00  60.00  182
 17  ω     20.00 111.00   0.50    1.80    --   86.42-125.00  30.00  182
 18  ω   -161.00 -79.00   0.50    1.80    --  -88.29-125.00  90.00  164
 19  ω    -69.00  -8.00   0.50    1.80    --  -88.29  30.00   0.00  122
 20  ω    -77.00 -11.00   0.50    1.80    --  -88.29  45.00-150.00  132
 21  ω   -161.00 -79.00   0.50    1.80    --  -88.29-125.00 -30.00  164
 22  ω   -113.00 -14.00   0.50    1.80    --  -88.29  61.00 150.00  198
 23  ω   -111.00 -20.00   0.50    1.80    --  -88.29 125.00 -90.00  182
 24  ω    -77.00 -11.00   0.50    1.80    --  -88.29  45.00  30.00  132
 25  ω   -111.00 -20.00   0.50    1.80    --  -88.29 125.00 150.00  182
 26  ω    -69.00  -8.00   0.50    1.80    --  -88.29  30.00 150.00  122
 27  ω    -69.00  -8.00   0.50    1.80    --  -88.29  30.00  90.00  122
 28  ω    -77.00 -11.00   0.50    1.80    --  -88.29  45.00 150.00  132
 29  ω   -164.00 -84.00   0.50    1.80    --  -88.29 -94.00  90.00  160
 30  ω    -69.00  -8.00   0.50    1.80    --  -88.29  30.00 -30.00  122
;
_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        0.0039312000
_diffrn_orient_matrix_UB_12        0.0064529000
_diffrn_orient_matrix_UB_13        -0.0679568000
_diffrn_orient_matrix_UB_21        0.0215177000
_diffrn_orient_matrix_UB_22        0.0386441000
_diffrn_orient_matrix_UB_23        0.0116036000
_diffrn_orient_matrix_UB_31        0.0391907000
_diffrn_orient_matrix_UB_32        -0.0218837000
_diffrn_orient_matrix_UB_33        0.0003782000
_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                  11995
_reflns_number_total               15220
_reflns_odcompleteness_completeness  99.97
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       52.86
_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           2.227
_refine_diff_density_min           -0.811
_refine_diff_density_rms           0.121
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       855
_refine_ls_number_reflns           15220
_refine_ls_number_restraints       429
_refine_ls_R_factor_all            0.0772
_refine_ls_R_factor_gt             0.0667
_refine_ls_restrained_S_all        1.073
_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)+(0.1372P)²+15.6103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1958
_refine_ls_wR_factor_ref           0.2078
_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
 C5-C4 = C5-C6 = C3-C2 = C1-C2
 1.45 with sigma of 0.01
 S1-O4 = S1-O3
 1.45 with sigma of 0.01
 C43-C42 = C44-C43 = C40-C41 = C39-C40
 1.45 with sigma of 0.01
 S1-N1
 1.62 with sigma of 0.01
 N1-C4
 1.38 with sigma of 0.01
 C35-C34
 1.45 with sigma of 0.01
 C32-C31
 1.45 with sigma of 0.01
 O3-O4
 2.4 with sigma of 0.02
3. Rigid bond restraints
 O25, O22, O23, O24, O16, O27, O8, O11, O26, O9, O18, O15, O19, O12, O20, O10,
 O17, O28, O13, O14, O00Y, O21, O2, O1, O6, O5, O7, O4, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C37, C52, C53, C23, C13, C15, C48, C47, C46, C45, C50, C49, C24, C25,
 C26, C27, C28, C29, C18, C21, C14, C10, C11, C12, C7, C8, C9, C16, C54, C19,
 C38, C17, C36, C41, C20, C33, C22, C2, C30, C42, C43, C34, C44, C31, C3, C35,
 C32, C4, C6, C1, C5, C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, N3, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S2, S3, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O25 \\sim O22 \\sim O23 \\sim O24 \\sim O16 \\sim O27 \\sim O8 \\sim O11 \\sim
O26 \\sim O9 \\sim O18 \\sim O15 \\sim O19 \\sim O12 \\sim O20 \\sim O10 \\sim
O17 \\sim O28 \\sim O13 \\sim O14 \\sim O00Y \\sim O21 \\sim O2 \\sim O1 \\sim
O6 \\sim O5 \\sim O7 \\sim O4 \\sim O3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C51 \\sim C37 \\sim C52 \\sim C53 \\sim C23 \\sim C13 \\sim C15 \\sim C48 \\sim
C47 \\sim C46 \\sim C45 \\sim C50 \\sim C49 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C18 \\sim C21 \\sim C14 \\sim C10 \\sim C11 \\sim
C12 \\sim C7 \\sim C8 \\sim C9 \\sim C16 \\sim C54 \\sim C19 \\sim C38 \\sim
C17 \\sim C36 \\sim C41 \\sim C20 \\sim C33 \\sim C22 \\sim C2 \\sim C30 \\sim
C42 \\sim C43 \\sim C34 \\sim C44 \\sim C31 \\sim C3 \\sim C35 \\sim C32 \\sim
C4 \\sim C6 \\sim C1 \\sim C5 \\sim C40 \\sim C39: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N2 \\sim N3 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S2 \\sim S3 \\sim S1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C39) \\sim
Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Riding coordinates:
 O24(H24), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C)
5.b Ternary CH refined with riding coordinates:
 C37(H37), C53(H53), C15(H15), C18(H18), C21(H21)
5.c Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C33(H33A,H33B), C2(H2A,H2B), C30(H30A,H30B), C42(H42A,H42B),
 C43(H43A,H43B), C34(H34A,H34B), C31(H31A,H31B), C3(H3A,H3B), C4(H4A,H4B),
 C5(H5A,H5B), C40(H40A,H40B)
5.d Aromatic/amide H refined with riding coordinates:
 O14(H14), C47(H47), C46(H46), C50(H50), C49(H49), C25(H25), C26(H26),
 C28(H28), C29(H29), C11(H11), C12(H12), C8(H8), C9(H9)
5.e Fitted hexagon refined as free rotating group:
 C48(C47,C46,C45,C50,C49), C24(C25,C26,C27,C28,C29), C10(C11,C12,C7,C8,C9)
5.f Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C54(H54A,H54B,
 H54C), C19(H19A,H19B,H19C), C38(H38A,H38B,H38C), C17(H17A,H17B,H17C), C36(H36A,
 H36B,H36C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C),
 C35(H35A,H35B,H35C), C32(H32A,H32B,H32C), C1(H1A,H1B,H1C)
;
_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 0.02228(3) 0.07854(17) Uani 1 4 d S T P . .
 Pb2 Pb 0.30896(2) 0.47778(2) 0.38095(2) 0.07991(14) Uani 1 1 d . . . . .
 Pb1 Pb 0.250000 0.250000 0.76070(3) 0.0932(2) Uani 1 4 d S T P . .
 Al8 Al 0.26640(6) 0.31522(6) 0.16170(10) 0.0668(4) Uani 1 1 d . . . . .
 Al7 Al 0.18702(6) 0.35571(6) 0.25323(10) 0.0669(4) Uani 1 1 d . . . . .
 Al4 Al 0.34425(6) 0.37258(6) 0.39160(10) 0.0704(4) Uani 1 1 d . . . . .
 Al5 Al 0.28600(6) 0.39206(6) 0.28204(10) 0.0682(4) Uani 1 1 d . . . . .
 Al6 Al 0.22632(6) 0.40292(6) 0.39101(10) 0.0709(5) Uani 1 1 d . . . . .
 Al2 Al 0.28047(7) 0.36825(7) 0.52852(11) 0.0757(5) Uani 1 1 d . . . . .
 Al3 Al 0.37666(6) 0.32441(6) 0.50080(11) 0.0746(5) Uani 1 1 d . . . . .
 Al1 Al 0.21617(8) 0.30767(8) 0.62073(11) 0.0815(5) Uani 1 1 d . . . . .
 S2 S 0.63933(9) 0.40849(8) 0.59916(18) 0.1221(9) Uani 1 1 d . . . . .
 O25 O 0.250000 0.250000 0.1381(4) 0.0652(18) Uani 1 4 d S T P . .
 S3 S 0.06334(13) 0.57176(11) 0.0443(2) 0.1493(12) Uani 1 1 d . . . . .
 O22 O 0.14579(13) 0.33143(13) 0.3036(2) 0.0693(10) Uani 1 1 d . . . . .
 O23 O 0.21169(12) 0.31509(13) 0.1991(2) 0.0658(9) Uani 1 1 d . . . . .
 O24 O 0.28129(14) 0.37131(13) 0.1915(2) 0.0727(10) Uani 1 1 d . . . . .
 H24 H 0.307106 0.382469 0.169971 0.087 Uiso 1 1 d R U . . .
 O16 O 0.28922(14) 0.40509(14) 0.3779(2) 0.0697(10) Uani 1 1 d . . . . .
 O27 O 0.16242(15) 0.39958(14) 0.2027(3) 0.0812(12) Uani 1 1 d . . . . .
 O8 O 0.42807(16) 0.35173(17) 0.5309(3) 0.0856(12) Uani 1 1 d . . . . .
 O11 O 0.26851(15) 0.32110(15) 0.5813(3) 0.0783(11) Uani 1 1 d . . . . .
 O26 O 0.26758(15) 0.32334(14) 0.0713(2) 0.0751(11) Uani 1 1 d . . . . .
 O9 O 0.38928(14) 0.33257(14) 0.4071(3) 0.0741(11) Uani 1 1 d . . . . .
 O18 O 0.30036(15) 0.44854(14) 0.2642(3) 0.0806(12) Uani 1 1 d . . . . .
 O15 O 0.23389(14) 0.38059(15) 0.4793(2) 0.0758(11) Uani 1 1 d . . . . .
 O19 O 0.22873(13) 0.38023(13) 0.3032(2) 0.0679(10) Uani 1 1 d . . . . .
 O12 O 0.250000 0.250000 0.6462(4) 0.074(2) Uani 1 4 d S T P . .
 O20 O 0.22786(16) 0.46272(15) 0.3892(3) 0.0806(12) Uani 1 1 d . . . . .
 O10 O 0.32788(14) 0.35749(14) 0.4795(2) 0.0745(11) Uani 1 1 d . . . . .
 O17 O 0.37185(15) 0.42578(15) 0.3904(3) 0.0797(12) Uani 1 1 d . . . . .
 O28 O 0.11341(17) 0.36235(17) 0.1375(3) 0.0881(13) Uani 1 1 d . . . . .
 O13 O 0.21162(17) 0.31469(17) 0.7114(3) 0.0881(13) Uani 1 1 d . . . . .
 O14 O 0.18644(16) 0.35748(17) 0.5900(3) 0.0836(12) Uani 1 1 d . . . . .
 H14 H 0.174803 0.376364 0.625038 0.100 Uiso 1 1 calc R U . . .
 O00Y O 0.28811(18) 0.41248(17) 0.5882(3) 0.0904(13) Uani 1 1 d . . . . .
 S1 S 0.2195(3) 0.5679(3) 0.8064(4) 0.263(3) Uani 1 1 d D U . . .
 O21 O 0.3029(2) 0.4697(2) 0.5161(4) 0.1079(18) Uani 1 1 d . . . . .
 C51 C 0.1299(2) 0.3977(2) 0.1589(4) 0.0824(17) Uani 1 1 d . U . . .
 O2 O 0.6495(2) 0.4357(2) 0.5398(4) 0.128(2) Uani 1 1 d . . . . .
 O1 O 0.6509(3) 0.4239(3) 0.6662(5) 0.157(3) Uani 1 1 d . . . . .
 C37 C 0.3008(3) 0.4739(3) 0.2032(5) 0.099(2) Uani 1 1 d . U . . .
 H37 H 0.296121 0.453691 0.162813 0.118 Uiso 1 1 calc R U . . .
 O6 O 0.0756(4) 0.6067(3) 0.0868(7) 0.188(4) Uani 1 1 d . . . . .
 C52 C 0.2257(3) 0.3891(3) 0.0416(5) 0.111(3) Uani 1 1 d . U . . .
 H52A H 0.225503 0.415787 0.012316 0.167 Uiso 1 1 calc R U . . .
 H52B H 0.221060 0.397935 0.089675 0.167 Uiso 1 1 calc R U . . .
 H52C H 0.201527 0.368814 0.027355 0.167 Uiso 1 1 calc R U . . .
 C53 C 0.2685(3) 0.3663(3) 0.0351(4) 0.0920(19) Uani 1 1 d . U . . .
 H53 H 0.292246 0.385574 0.056082 0.110 Uiso 1 1 calc R U . . .
 O5 O 0.0156(3) 0.5651(3) 0.0290(6) 0.175(4) Uani 1 1 d . . . . .
 O7 O 0.4239(3) 0.3546(4) 0.6455(4) 0.157(3) Uani 1 1 d . . . . .
 C23 C 0.4452(3) 0.3586(3) 0.5917(5) 0.104(2) Uani 1 1 d . U . . .
 C13 C 0.2894(3) 0.4554(3) 0.5726(5) 0.097(2) Uani 1 1 d . U . . .
 C15 C 0.1849(3) 0.3471(4) 0.7488(5) 0.113(3) Uani 1 1 d . U . . .
 H15 H 0.188090 0.377232 0.726708 0.135 Uiso 1 1 calc R U . . .
 C48 C 0.11366(19) 0.44049(15) 0.1327(3) 0.0963(18) Uani 1 1 d G U . . .
 C47 C 0.1360(2) 0.48032(18) 0.1470(4) 0.124(3) Uani 1 1 d G U . . .
 H47 H 0.162318 0.480013 0.174477 0.149 Uiso 1 1 calc R U . . .
 C46 C 0.1198(2) 0.52060(15) 0.1211(4) 0.138(3) Uani 1 1 d G U . . .
 H46 H 0.135005 0.547823 0.130852 0.165 Uiso 1 1 calc R U . . .
 C45 C 0.0812(2) 0.52106(16) 0.0809(4) 0.133(3) Uani 1 1 d G U . . .
 C50 C 0.05890(19) 0.4812(2) 0.0666(4) 0.126(3) Uani 1 1 d G U . . .
 H50 H 0.032557 0.481538 0.039177 0.151 Uiso 1 1 calc R U . . .
 C49 C 0.07512(19) 0.44095(16) 0.0926(4) 0.112(2) Uani 1 1 d G U . . .
 H49 H 0.059870 0.413727 0.082801 0.135 Uiso 1 1 calc R U . . .
 C24 C 0.49231(13) 0.3732(2) 0.5926(3) 0.1005(19) Uani 1 1 d G U . . .
 C25 C 0.51633(18) 0.3684(2) 0.6534(2) 0.117(2) Uani 1 1 d G U . . .
 H25 H 0.502000 0.356943 0.693369 0.140 Uiso 1 1 calc R U . . .
 C26 C 0.56130(18) 0.3805(2) 0.6559(3) 0.115(2) Uani 1 1 d G U . . .
 H26 H 0.577709 0.377256 0.697468 0.138 Uiso 1 1 calc R U . . .
 C27 C 0.58226(13) 0.39734(19) 0.5974(3) 0.100(2) Uani 1 1 d G U . . .
 C28 C 0.55825(16) 0.40210(17) 0.5366(3) 0.0975(19) Uani 1 1 d G U . . .
 H28 H 0.572571 0.413596 0.496655 0.117 Uiso 1 1 calc R U . . .
 C29 C 0.51327(16) 0.39003(18) 0.5342(2) 0.0955(19) Uani 1 1 d G U . . .
 H29 H 0.496862 0.393284 0.492556 0.115 Uiso 1 1 calc R U . . .
 C18 C 0.1922(3) 0.4941(3) 0.4025(6) 0.104(2) Uani 1 1 d . U . . .
 H18 H 0.171943 0.480736 0.438027 0.125 Uiso 1 1 calc R U . . .
 C21 C 0.4182(2) 0.4343(3) 0.3959(5) 0.099(2) Uani 1 1 d . U . . .
 H21 H 0.434824 0.405668 0.403890 0.119 Uiso 1 1 calc R U . . .
 N2 N 0.6642(3) 0.3636(4) 0.5911(9) 0.167(5) Uani 1 1 d . . . . .
 C14 C 0.2009(4) 0.3494(4) 0.8206(5) 0.135(3) Uani 1 1 d . U . . .
 H14A H 0.202790 0.319067 0.839701 0.203 Uiso 1 1 calc R U . . .
 H14B H 0.179951 0.367296 0.848063 0.203 Uiso 1 1 calc R U . . .
 H14C H 0.230627 0.363401 0.821738 0.203 Uiso 1 1 calc R U . . .
 C10 C 0.2745(3) 0.4844(2) 0.6286(4) 0.124(2) Uani 1 1 d G U . . .
 C11 C 0.2767(3) 0.5306(2) 0.6208(4) 0.153(3) Uani 1 1 d G U . . .
 H11 H 0.288525 0.543161 0.579731 0.184 Uiso 1 1 calc R U . . .
 C12 C 0.2615(3) 0.5585(2) 0.6731(5) 0.170(3) Uani 1 1 d G U . . .
 H12 H 0.262957 0.590165 0.667774 0.204 Uiso 1 1 calc R U . . .
 C7 C 0.2441(3) 0.5402(3) 0.7332(4) 0.176(4) Uani 1 1 d G U . . .
 C8 C 0.2420(3) 0.4939(3) 0.7411(4) 0.170(3) Uani 1 1 d G U . . .
 H8 H 0.230099 0.481415 0.782138 0.204 Uiso 1 1 calc R U . . .
 C9 C 0.2571(3) 0.4660(2) 0.6888(4) 0.146(3) Uani 1 1 d G U . . .
 H9 H 0.255667 0.434410 0.694095 0.175 Uiso 1 1 calc R U . . .
 C16 C 0.1362(3) 0.3330(4) 0.7472(6) 0.130(3) Uani 1 1 d . U . . .
 H16A H 0.122761 0.342027 0.703278 0.194 Uiso 1 1 calc R U . . .
 H16B H 0.120058 0.347423 0.785109 0.194 Uiso 1 1 calc R U . . .
 H16C H 0.134168 0.300354 0.752083 0.194 Uiso 1 1 calc R U . . .
 N3 N 0.0916(6) 0.5780(5) -0.0272(8) 0.205(7) Uani 1 1 d . . . . .
 N1 N 0.2646(4) 0.5806(6) 0.8515(9) 0.205(5) Uani 1 1 d D U . . .
 C54 C 0.2807(4) 0.3570(4) -0.0364(5) 0.119(3) Uani 1 1 d . U . . .
 H54A H 0.255866 0.341706 -0.059487 0.179 Uiso 1 1 calc R U . . .
 H54B H 0.307404 0.337833 -0.037443 0.179 Uiso 1 1 calc R U . . .
 H54C H 0.287180 0.385255 -0.060184 0.179 Uiso 1 1 calc R U . . .
 C19 C 0.1658(4) 0.5018(4) 0.3396(7) 0.144(4) Uani 1 1 d . U . . .
 H19A H 0.183573 0.519270 0.306776 0.215 Uiso 1 1 calc R U . . .
 H19B H 0.138426 0.518366 0.351225 0.215 Uiso 1 1 calc R U . . .
 H19C H 0.157719 0.472945 0.318948 0.215 Uiso 1 1 calc R U . . .
 C38 C 0.3435(4) 0.4985(4) 0.1950(6) 0.137(4) Uani 1 1 d . U . . .
 H38A H 0.340475 0.520711 0.158201 0.206 Uiso 1 1 calc R U . . .
 H38B H 0.367414 0.477282 0.183215 0.206 Uiso 1 1 calc R U . . .
 H38C H 0.351001 0.513669 0.238226 0.206 Uiso 1 1 calc R U . . .
 C17 C 0.2117(4) 0.5361(3) 0.4312(7) 0.136(4) Uani 1 1 d . U . . .
 H17A H 0.232120 0.528653 0.468995 0.204 Uiso 1 1 calc R U . . .
 H17B H 0.187525 0.555292 0.448461 0.204 Uiso 1 1 calc R U . . .
 H17C H 0.228203 0.551913 0.395031 0.204 Uiso 1 1 calc R U . . .
 C36 C 0.2634(5) 0.5073(4) 0.2067(7) 0.150(4) Uani 1 1 d . U . . .
 H36A H 0.234728 0.491919 0.199720 0.224 Uiso 1 1 calc R U . . .
 H36B H 0.267508 0.529950 0.170737 0.224 Uiso 1 1 calc R U . . .
 H36C H 0.263489 0.521829 0.251907 0.224 Uiso 1 1 calc R U . . .
 C41 C 0.1369(11) 0.5959(11) -0.0348(18) 0.327(12) Uani 1 1 d D U . . .
 H41A H 0.150601 0.602846 0.010333 0.393 Uiso 1 1 calc R U . . .
 H41B H 0.156567 0.575061 -0.060452 0.393 Uiso 1 1 calc R U . . .
 C20 C 0.4239(4) 0.4656(4) 0.4578(8) 0.141(4) Uani 1 1 d . U . . .
 H20A H 0.407019 0.493329 0.449880 0.211 Uiso 1 1 calc R U . . .
 H20B H 0.455752 0.472817 0.463745 0.211 Uiso 1 1 calc R U . . .
 H20C H 0.412676 0.450820 0.499350 0.211 Uiso 1 1 calc R U . . .
 C33 C 0.6607(5) 0.3435(6) 0.5191(15) 0.224(8) Uani 1 1 d . U . . .
 H33A H 0.634101 0.356310 0.495768 0.268 Uiso 1 1 calc R U . . .
 H33B H 0.655996 0.310778 0.523191 0.268 Uiso 1 1 calc R U . . .
 C22 C 0.4335(4) 0.4553(5) 0.3317(8) 0.159(4) Uani 1 1 d . U . . .
 H22A H 0.432851 0.433230 0.294465 0.239 Uiso 1 1 calc R U . . .
 H22B H 0.464203 0.466395 0.337738 0.239 Uiso 1 1 calc R U . . .
 H22C H 0.413712 0.480450 0.320209 0.239 Uiso 1 1 calc R U . . .
 C2 C 0.2805(10) 0.5357(10) 0.9712(15) 0.299(9) Uani 1 1 d D U . . .
 H2A H 0.249725 0.532306 0.989435 0.359 Uiso 1 1 calc R U . . .
 H2B H 0.294587 0.561805 0.994111 0.359 Uiso 1 1 calc R U . . .
 C30 C 0.6664(6) 0.3313(7) 0.6477(18) 0.285(10) Uani 1 1 d . U . . .
 H30A H 0.646922 0.305579 0.635799 0.342 Uiso 1 1 calc R U . . .
 H30B H 0.653437 0.345689 0.689102 0.342 Uiso 1 1 calc R U . . .
 C42 C 0.0794(9) 0.5425(10) -0.0845(11) 0.263(9) Uani 1 1 d D U . . .
 H42A H 0.107246 0.527803 -0.100535 0.316 Uiso 1 1 calc R U . . .
 H42B H 0.059998 0.519068 -0.064024 0.316 Uiso 1 1 calc R U . . .
 C43 C 0.0566(9) 0.5620(8) -0.1429(11) 0.266(9) Uani 1 1 d D U . . .
 H43A H 0.076403 0.584520 -0.164736 0.319 Uiso 1 1 calc R U . . .
 H43B H 0.029224 0.577549 -0.126898 0.319 Uiso 1 1 calc R U . . .
 C34 C 0.7043(6) 0.3524(7) 0.4718(13) 0.243(8) Uani 1 1 d D U . . .
 H34A H 0.706938 0.384965 0.462662 0.291 Uiso 1 1 calc R U . . .
 H34B H 0.731441 0.342928 0.497324 0.291 Uiso 1 1 calc R U . . .
 C44 C 0.0444(9) 0.5279(8) -0.1936(12) 0.274(10) Uani 1 1 d D U . . .
 H44A H 0.063332 0.531197 -0.234488 0.411 Uiso 1 1 calc R U . . .
 H44B H 0.012887 0.531607 -0.206497 0.411 Uiso 1 1 calc R U . . .
 H44C H 0.048854 0.498032 -0.173699 0.411 Uiso 1 1 calc R U . . .
 C31 C 0.7116(7) 0.3136(7) 0.6660(19) 0.300(10) Uani 1 1 d D U . . .
 H31A H 0.709119 0.294417 0.707373 0.360 Uiso 1 1 calc R U . . .
 H31B H 0.723024 0.294932 0.627771 0.360 Uiso 1 1 calc R U . . .
 C3 C 0.2790(12) 0.5430(11) 0.8974(15) 0.298(10) Uani 1 1 d D U . . .
 H3A H 0.261382 0.517175 0.880326 0.358 Uiso 1 1 calc R U . . .
 H3B H 0.310180 0.537094 0.882572 0.358 Uiso 1 1 calc R U . . .
 C35 C 0.7024(8) 0.3286(9) 0.4069(14) 0.274(10) Uani 1 1 d D U . . .
 H35A H 0.728603 0.336389 0.378985 0.411 Uiso 1 1 calc R U . . .
 H35B H 0.675008 0.337012 0.382219 0.411 Uiso 1 1 calc R U . . .
 H35C H 0.702231 0.296229 0.415604 0.411 Uiso 1 1 calc R U . . .
 C32 C 0.7431(8) 0.3497(8) 0.680(2) 0.342(12) Uani 1 1 d D U . . .
 H32A H 0.729253 0.378412 0.667458 0.513 Uiso 1 1 calc R U . . .
 H32B H 0.770131 0.345214 0.651789 0.513 Uiso 1 1 calc R U . . .
 H32C H 0.751041 0.349694 0.728443 0.513 Uiso 1 1 calc R U . . .
 C4 C 0.2966(9) 0.6108(8) 0.8293(14) 0.268(8) Uani 1 1 d D U . . .
 H4A H 0.289278 0.617211 0.780642 0.321 Uiso 1 1 calc R U . . .
 H4B H 0.325236 0.593985 0.828777 0.321 Uiso 1 1 calc R U . . .
 C6 C 0.3475(9) 0.6737(10) 0.8312(16) 0.294(9) Uani 1 1 d D U . . .
 H6A H 0.372919 0.653705 0.839746 0.441 Uiso 1 1 d R U . . .
 H6B H 0.343399 0.677505 0.781496 0.441 Uiso 1 1 d R U . . .
 H6C H 0.353289 0.702935 0.852396 0.441 Uiso 1 1 d R U . . .
 C1 C 0.3066(9) 0.4950(9) 0.9858(18) 0.291(10) Uani 1 1 d D U . . .
 H1A H 0.318035 0.482518 0.942521 0.437 Uiso 1 1 calc R U . . .
 H1B H 0.287431 0.472872 1.008514 0.437 Uiso 1 1 calc R U . . .
 H1C H 0.331874 0.502516 1.015924 0.437 Uiso 1 1 calc R U . . .
 C5 C 0.3069(9) 0.6543(9) 0.8607(15) 0.282(8) Uani 1 1 d D U . . .
 H5A H 0.281427 0.675028 0.853391 0.338 Uiso 1 1 calc R U . . .
 H5B H 0.310970 0.650435 0.910951 0.338 Uiso 1 1 calc R U . . .
 O4 O 0.2222(6) 0.6094(4) 0.7706(6) 0.291(8) Uani 1 1 d D U . . .
 O3 O 0.1788(7) 0.5509(7) 0.8333(12) 0.379(13) Uani 1 1 d D U . . .
 C40 C 0.1279(12) 0.6367(11) -0.0744(19) 0.337(11) Uani 1 1 d D U . . .
 H40A H 0.126740 0.629859 -0.124173 0.405 Uiso 1 1 calc R U . . .
 H40B H 0.098843 0.649912 -0.060441 0.405 Uiso 1 1 calc R U . . .
 C39 C 0.1643(12) 0.6678(11) -0.060(2) 0.361(12) Uani 1 1 d D U . . .
 H39A H 0.192258 0.653076 -0.073535 0.542 Uiso 1 1 d R U . . .
 H39B H 0.160378 0.695356 -0.086615 0.542 Uiso 1 1 d R U . . .
 H39C H 0.165428 0.675106 -0.010755 0.542 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
 Pb3 O25 2.251(8) 4 ?
 Pb3 O25 2.251(8) 3 ?
 Pb3 O25 2.251(8) . ?
 Pb3 O25 2.251(8) 2 ?
 Pb3 O26 2.444(4) . ?
 Pb3 O26 2.444(4) 2 ?
 Pb3 O26 2.444(4) 3 ?
 Pb3 O26 2.444(4) 4 ?
 Pb2 O16 2.248(4) . ?
 Pb2 O18 2.444(5) . ?
 Pb2 O20 2.466(5) . ?
 Pb2 O17 2.441(5) . ?
 Pb2 O21 2.643(7) . ?
 Pb1 O12 2.225(9) . ?
 Pb1 O13 2.440(5) 2 ?
 Pb1 O13 2.440(5) . ?
 Pb1 O13 2.440(5) 4 ?
 Pb1 O13 2.440(5) 3 ?
 Al8 Al8 2.837(2) 4 ?
 Al8 Al8 2.837(2) 3 ?
 Al8 O25 2.058(3) . ?
 Al8 O25 2.058(3) 3 ?
 Al8 O25 2.058(3) 4 ?
 Al8 O25 2.058(3) 2 ?
 Al8 O23 1.787(4) . ?
 Al8 O23 1.812(4) 4 ?
 Al8 O24 1.826(5) . ?
 Al8 O26 1.773(5) . ?
 Al7 O22 1.731(4) . ?
 Al7 O23 1.765(4) . ?
 Al7 O27 1.793(5) . ?
 Al7 O19 1.739(4) . ?
 Al4 O22 1.837(5) 4 ?
 Al4 O16 1.926(5) . ?
 Al4 O9 1.822(4) . ?
 Al4 O10 1.832(5) . ?
 Al4 O17 1.788(5) . ?
 Al5 O22 1.813(4) 4 ?
 Al5 O24 1.870(5) . ?
 Al5 O16 1.905(5) . ?
 Al5 O18 1.773(4) . ?
 Al5 O19 1.793(4) . ?
 Al6 Al3 2.731(3) 3 ?
 Al6 O16 1.895(5) . ?
 Al6 O9 1.830(5) 3 ?
 Al6 O15 1.854(5) . ?
 Al6 O19 1.837(5) . ?
 Al6 O20 1.785(5) . ?
 Al2 O11 1.778(5) . ?
 Al2 O15 1.727(5) . ?
 Al2 O10 1.735(5) . ?
 Al2 O00Y 1.771(5) . ?
 Al3 O8 1.833(5) . ?
 Al3 O9 1.875(6) . ?
 Al3 O15 1.792(5) 4 ?
 Al3 O10 1.807(5) . ?
 Al3 O14 1.853(6) 4 ?
 Al1 Al1 2.821(3) 4 ?
 Al1 Al1 2.821(3) 3 ?
 Al1 O11 1.785(5) . ?
 Al1 O11 1.785(5) 3 ?
 Al1 O12 2.055(3) . ?
 Al1 O13 1.779(5) . ?
 Al1 O14 1.831(6) . ?
 S2 O2 1.442(8) . ?
 S2 O1 1.425(9) . ?
 S2 C27 1.735(4) . ?
 S2 N2 1.539(12) . ?
 O25 O25 0.000(16) 2 ?
 O25 O25 0.000(16) 4 ?
 O25 O25 0.000(16) 3 ?
 S3 O6 1.379(11) . ?
 S3 O5 1.468(9) . ?
 S3 C45 1.754(5) . ?
 S3 N3 1.636(17) . ?
 O24 H24 0.9377 . ?
 O27 C51 1.292(8) . ?
 O8 C23 1.303(10) . ?
 O26 C53 1.463(8) . ?
 O18 C37 1.407(9) . ?
 O20 C18 1.440(9) . ?
 O17 C21 1.411(9) . ?
 O28 C51 1.236(9) . ?
 O13 C15 1.449(10) . ?
 O14 H14 0.9500 . ?
 O00Y C13 1.316(10) . ?
 S1 C7 1.802(8) . ?
 S1 N1 1.648(9) . ?
 S1 O4 1.421(9) . ?
 S1 O3 1.418(9) . ?
 O21 C13 1.245(11) . ?
 C51 C48 1.457(8) . ?
 C37 H37 1.0000 . ?
 C37 C38 1.479(13) . ?
 C37 C36 1.495(14) . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C52 C53 1.452(12) . ?
 C53 H53 1.0000 . ?
 C53 C54 1.463(12) . ?
 O7 C23 1.229(12) . ?
 C23 C24 1.473(10) . ?
 C13 C10 1.461(10) . ?
 C15 H15 1.0000 . ?
 C15 C14 1.477(14) . ?
 C15 C16 1.514(13) . ?
 C48 C47 1.3900 . ?
 C48 C49 1.3900 . ?
 C47 H47 0.9500 . ?
 C47 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.3900 . ?
 C45 C50 1.3900 . ?
 C50 H50 0.9500 . ?
 C50 C49 1.3900 . ?
 C49 H49 0.9500 . ?
 C24 C25 1.3900 . ?
 C24 C29 1.3900 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.3900 . ?
 C26 H26 0.9500 . ?
 C26 C27 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9500 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 C18 H18 1.0000 . ?
 C18 C19 1.473(15) . ?
 C18 C17 1.490(13) . ?
 C21 H21 1.0000 . ?
 C21 C20 1.533(14) . ?
 C21 C22 1.468(15) . ?
 N2 C33 1.53(3) . ?
 N2 C30 1.46(3) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C10 C11 1.3900 . ?
 C10 C9 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C7 1.3900 . ?
 C7 C8 1.3900 . ?
 C8 H8 0.9500 . ?
 C8 C9 1.3900 . ?
 C9 H9 0.9500 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 N3 C41 1.46(3) . ?
 N3 C42 1.58(3) . ?
 N1 C3 1.50(3) . ?
 N1 C4 1.382(10) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C40 1.464(10) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C33 H33A 0.9900 . ?
 C33 H33B 0.9900 . ?
 C33 C34 1.61(3) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.452(10) . ?
 C2 C1 1.470(10) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.49(2) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.445(10) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C44 1.463(10) . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 C35 1.450(10) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C32 1.451(10) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.468(10) . ?
 C6 H6A 0.9801 . ?
 C6 H6B 0.9801 . ?
 C6 H6C 0.9800 . ?
 C6 C5 1.459(10) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C39 1.454(10) . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9797 . ?
 C39 H39C 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
 O25 Pb3 O25 0.0 4 . ?
 O25 Pb3 O25 0.0 . 2 ?
 O25 Pb3 O25 0.0 4 2 ?
 O25 Pb3 O25 0.0 4 3 ?
 O25 Pb3 O25 0.0 . 3 ?
 O25 Pb3 O25 0.0 3 2 ?
 O25 Pb3 O26 67.04(10) 3 4 ?
 O25 Pb3 O26 67.04(10) 2 3 ?
 O25 Pb3 O26 67.04(10) . 3 ?
 O25 Pb3 O26 67.04(10) . 2 ?
 O25 Pb3 O26 67.04(10) . 4 ?
 O25 Pb3 O26 67.04(10) 2 2 ?
 O25 Pb3 O26 67.04(10) 4 2 ?
 O25 Pb3 O26 67.04(10) 4 . ?
 O25 Pb3 O26 67.04(10) 3 2 ?
 O25 Pb3 O26 67.04(10) . . ?
 O25 Pb3 O26 67.04(10) 4 3 ?
 O25 Pb3 O26 67.04(10) 3 . ?
 O25 Pb3 O26 67.04(10) 3 3 ?
 O25 Pb3 O26 67.04(10) 2 . ?
 O25 Pb3 O26 67.04(10) 4 4 ?
 O25 Pb3 O26 67.04(10) 2 4 ?
 O26 Pb3 O26 134.1(2) . 2 ?
 O26 Pb3 O26 81.25(7) . 4 ?
 O26 Pb3 O26 134.1(2) 4 3 ?
 O26 Pb3 O26 81.25(7) 2 3 ?
 O26 Pb3 O26 81.25(7) . 3 ?
 O26 Pb3 O26 81.25(7) 4 2 ?
 O16 Pb2 O18 66.64(15) . . ?
 O16 Pb2 O20 64.47(15) . . ?
 O16 Pb2 O17 65.81(15) . . ?
 O16 Pb2 O21 85.46(17) . . ?
 O18 Pb2 O20 83.81(15) . . ?
 O18 Pb2 O21 151.96(16) . . ?
 O20 Pb2 O21 81.47(18) . . ?
 O17 Pb2 O18 85.61(15) . . ?
 O17 Pb2 O20 129.30(14) . . ?
 O17 Pb2 O21 85.45(18) . . ?
 O12 Pb1 O13 66.88(12) . 4 ?
 O12 Pb1 O13 66.87(12) . . ?
 O12 Pb1 O13 66.88(12) . 3 ?
 O12 Pb1 O13 66.88(12) . 2 ?
 O13 Pb1 O13 81.13(8) 3 2 ?
 O13 Pb1 O13 81.13(8) 4 . ?
 O13 Pb1 O13 81.13(8) 3 . ?
 O13 Pb1 O13 81.13(8) 4 2 ?
 O13 Pb1 O13 133.7(2) 2 . ?
 O13 Pb1 O13 133.8(2) 3 4 ?
 Al8 Al8 Al8 90.0 3 4 ?
 O25 Al8 Al8 46.42(5) 4 4 ?
 O25 Al8 Al8 46.42(5) 4 3 ?
 O25 Al8 Al8 46.42(5) 2 4 ?
 O25 Al8 Al8 46.42(5) 3 4 ?
 O25 Al8 Al8 46.42(5) . 4 ?
 O25 Al8 Al8 46.42(5) 2 3 ?
 O25 Al8 Al8 46.42(5) 3 3 ?
 O25 Al8 Al8 46.42(5) . 3 ?
 O25 Al8 O25 0.0(4) . 2 ?
 O25 Al8 O25 0.0(4) 2 3 ?
 O25 Al8 O25 0.0(4) . 3 ?
 O25 Al8 O25 0.0(4) . 4 ?
 O25 Al8 O25 0.0(4) 2 4 ?
 O25 Al8 O25 0.0(4) 3 4 ?
 O23 Al8 Al8 117.43(13) 4 3 ?
 O23 Al8 Al8 37.65(14) 4 4 ?
 O23 Al8 Al8 38.28(14) . 3 ?
 O23 Al8 Al8 117.85(14) . 4 ?
 O23 Al8 O25 82.02(17) 4 4 ?
 O23 Al8 O25 82.02(17) 4 3 ?
 O23 Al8 O25 82.02(17) 4 . ?
 O23 Al8 O25 82.62(17) . 2 ?
 O23 Al8 O25 82.62(17) . . ?
 O23 Al8 O25 82.02(17) 4 2 ?
 O23 Al8 O25 82.62(17) . 3 ?
 O23 Al8 O25 82.62(17) . 4 ?
 O23 Al8 O23 124.6(3) . 4 ?
 O23 Al8 O24 94.8(2) 4 . ?
 O23 Al8 O24 95.4(2) . . ?
 O24 Al8 Al8 131.44(16) . 4 ?
 O24 Al8 Al8 132.78(16) . 3 ?
 O24 Al8 O25 174.3(3) . . ?
 O24 Al8 O25 174.3(3) . 4 ?
 O24 Al8 O25 174.3(3) . 2 ?
 O24 Al8 O25 174.3(3) . 3 ?
 O26 Al8 Al8 96.15(15) . 4 ?
 O26 Al8 Al8 95.01(15) . 3 ?
 O26 Al8 O25 85.0(3) . . ?
 O26 Al8 O25 85.0(3) . 3 ?
 O26 Al8 O25 85.0(3) . 4 ?
 O26 Al8 O25 85.0(3) . 2 ?
 O26 Al8 O23 116.2(2) . 4 ?
 O26 Al8 O23 114.9(2) . . ?
 O26 Al8 O24 100.6(2) . . ?
 O22 Al7 O23 110.2(2) . . ?
 O22 Al7 O27 108.9(2) . . ?
 O22 Al7 O19 111.7(2) . . ?
 O23 Al7 O27 110.2(2) . . ?
 O19 Al7 O23 108.8(2) . . ?
 O19 Al7 O27 106.9(2) . . ?
 O22 Al4 O16 81.00(19) 4 . ?
 O9 Al4 O22 96.5(2) . 4 ?
 O9 Al4 O16 169.0(2) . . ?
 O9 Al4 O10 83.2(2) . . ?
 O10 Al4 O22 137.7(2) . 4 ?
 O10 Al4 O16 91.5(2) . . ?
 O17 Al4 O22 110.4(2) . 4 ?
 O17 Al4 O16 86.8(2) . . ?
 O17 Al4 O9 104.1(2) . . ?
 O17 Al4 O10 110.7(2) . . ?
 O22 Al5 O24 93.8(2) 4 . ?
 O22 Al5 O16 82.2(2) 4 . ?
 O24 Al5 O16 172.3(2) . . ?
 O18 Al5 O22 117.2(2) . 4 ?
 O18 Al5 O24 98.6(2) . . ?
 O18 Al5 O16 89.1(2) . . ?
 O18 Al5 O19 117.5(2) . . ?
 O19 Al5 O22 122.5(2) . 4 ?
 O19 Al5 O24 94.5(2) . . ?
 O19 Al5 O16 82.2(2) . . ?
 O16 Al6 Al3 131.60(17) . 3 ?
 O9 Al6 Al3 43.16(17) 3 3 ?
 O9 Al6 O16 168.9(2) 3 . ?
 O9 Al6 O15 83.0(2) 3 . ?
 O9 Al6 O19 96.6(2) 3 . ?
 O15 Al6 Al3 40.67(14) . 3 ?
 O15 Al6 O16 90.9(2) . . ?
 O19 Al6 Al3 129.92(16) . 3 ?
 O19 Al6 O16 81.30(19) . . ?
 O19 Al6 O15 136.2(2) . . ?
 O20 Al6 Al3 108.45(18) . 3 ?
 O20 Al6 O16 86.4(2) . . ?
 O20 Al6 O9 104.5(2) . 3 ?
 O20 Al6 O15 112.0(2) . . ?
 O20 Al6 O19 110.4(2) . . ?
 O15 Al2 O11 109.1(2) . . ?
 O15 Al2 O10 113.0(2) . . ?
 O15 Al2 O00Y 107.9(2) . . ?
 O10 Al2 O11 109.5(2) . . ?
 O10 Al2 O00Y 113.1(3) . . ?
 O00Y Al2 O11 103.8(3) . . ?
 O8 Al3 Al6 104.82(19) . 4 ?
 O8 Al3 O9 94.8(2) . . ?
 O8 Al3 O14 92.1(2) . 4 ?
 O9 Al3 Al6 41.90(14) . 4 ?
 O15 Al3 Al6 42.38(16) 4 4 ?
 O15 Al3 O8 116.8(2) 4 . ?
 O15 Al3 O9 83.5(2) 4 . ?
 O15 Al3 O10 122.0(2) 4 . ?
 O15 Al3 O14 93.9(2) 4 4 ?
 O10 Al3 Al6 110.78(17) . 4 ?
 O10 Al3 O8 120.3(2) . . ?
 O10 Al3 O9 82.4(2) . . ?
 O10 Al3 O14 93.5(2) . 4 ?
 O14 Al3 Al6 136.25(18) 4 4 ?
 O14 Al3 O9 173.0(2) 4 . ?
 Al1 Al1 Al1 90.003(1) 3 4 ?
 O11 Al1 Al1 115.97(16) . 3 ?
 O11 Al1 Al1 115.96(16) 3 4 ?
 O11 Al1 Al1 37.79(17) 3 3 ?
 O11 Al1 Al1 37.80(18) . 4 ?
 O11 Al1 O11 120.5(3) . 3 ?
 O11 Al1 O12 82.0(2) . . ?
 O11 Al1 O12 82.0(2) 3 . ?
 O11 Al1 O14 95.8(2) . . ?
 O11 Al1 O14 95.1(2) 3 . ?
 O12 Al1 Al1 46.67(6) . 3 ?
 O12 Al1 Al1 46.66(6) . 4 ?
 O13 Al1 Al1 95.95(18) . 4 ?
 O13 Al1 Al1 95.44(18) . 3 ?
 O13 Al1 O11 117.0(3) . 3 ?
 O13 Al1 O11 117.7(3) . . ?
 O13 Al1 O12 84.1(3) . . ?
 O13 Al1 O14 101.0(2) . . ?
 O14 Al1 Al1 131.5(2) . 3 ?
 O14 Al1 Al1 132.3(2) . 4 ?
 O14 Al1 O12 174.9(3) . . ?
 O2 S2 C27 107.4(4) . . ?
 O2 S2 N2 107.9(7) . . ?
 O1 S2 O2 119.9(5) . . ?
 O1 S2 C27 108.5(5) . . ?
 O1 S2 N2 104.9(7) . . ?
 N2 S2 C27 107.7(4) . . ?
 Al8 O25 Pb3 102.9(2) 2 . ?
 Al8 O25 Pb3 102.9(2) 3 . ?
 Al8 O25 Pb3 102.9(2) 4 . ?
 Al8 O25 Pb3 102.9(2) . . ?
 Al8 O25 Al8 87.16(10) . 3 ?
 Al8 O25 Al8 154.3(5) 4 3 ?
 Al8 O25 Al8 154.3(5) . 2 ?
 Al8 O25 Al8 87.16(10) 2 3 ?
 Al8 O25 Al8 87.16(10) 4 2 ?
 Al8 O25 Al8 87.16(10) . 4 ?
 O25 O25 Pb3 0(10) 3 . ?
 O25 O25 Pb3 0(10) 4 . ?
 O25 O25 Pb3 0(10) 2 . ?
 O25 O25 Al8 0(10) 4 3 ?
 O25 O25 Al8 0(10) 2 4 ?
 O25 O25 Al8 0(10) 2 2 ?
 O25 O25 Al8 0(10) 3 3 ?
 O25 O25 Al8 0(10) 3 2 ?
 O25 O25 Al8 0(10) 2 3 ?
 O25 O25 Al8 0(10) 3 4 ?
 O25 O25 Al8 0(10) 4 . ?
 O25 O25 Al8 0(10) 4 2 ?
 O25 O25 Al8 0(10) 3 . ?
 O25 O25 Al8 0(10) 2 . ?
 O25 O25 Al8 0(10) 4 4 ?
 O25 O25 O25 0(10) 4 2 ?
 O25 O25 O25 0(10) 3 2 ?
 O25 O25 O25 0(10) 4 3 ?
 O6 S3 O5 118.7(7) . . ?
 O6 S3 C45 109.2(5) . . ?
 O6 S3 N3 106.6(9) . . ?
 O5 S3 C45 105.0(4) . . ?
 O5 S3 N3 110.1(8) . . ?
 N3 S3 C45 106.6(5) . . ?
 Al7 O22 Al4 130.6(2) . 3 ?
 Al7 O22 Al5 128.7(3) . 3 ?
 Al5 O22 Al4 100.6(2) 3 3 ?
 Al8 O23 Al8 104.1(2) . 3 ?
 Al7 O23 Al8 128.5(2) . . ?
 Al7 O23 Al8 127.2(2) . 3 ?
 Al8 O24 Al5 128.3(3) . . ?
 Al8 O24 H24 112.6 . . ?
 Al5 O24 H24 103.9 . . ?
 Al4 O16 Pb2 105.01(19) . . ?
 Al5 O16 Pb2 103.7(2) . . ?
 Al5 O16 Al4 94.3(2) . . ?
 Al6 O16 Pb2 106.79(19) . . ?
 Al6 O16 Al4 143.9(3) . . ?
 Al6 O16 Al5 94.3(2) . . ?
 C51 O27 Al7 129.5(4) . . ?
 C23 O8 Al3 133.4(6) . . ?
 Al2 O11 Al1 127.5(3) . 4 ?
 Al2 O11 Al1 126.9(3) . . ?
 Al1 O11 Al1 104.4(3) . 4 ?
 Al8 O26 Pb3 105.05(19) . . ?
 C53 O26 Pb3 126.9(4) . . ?
 C53 O26 Al8 126.7(5) . . ?
 Al4 O9 Al6 139.9(3) . 4 ?
 Al4 O9 Al3 95.6(2) . . ?
 Al6 O9 Al3 94.9(2) 4 . ?
 Al5 O18 Pb2 100.5(2) . . ?
 C37 O18 Pb2 126.1(5) . . ?
 C37 O18 Al5 132.7(5) . . ?
 Al2 O15 Al6 133.4(3) . . ?
 Al2 O15 Al3 129.6(3) . 3 ?
 Al3 O15 Al6 97.0(2) 3 . ?
 Al7 O19 Al5 129.5(3) . . ?
 Al7 O19 Al6 130.2(2) . . ?
 Al5 O19 Al6 100.2(2) . . ?
 Al1 O12 Pb1 103.9(2) 4 . ?
 Al1 O12 Pb1 103.9(2) 2 . ?
 Al1 O12 Pb1 103.9(2) . . ?
 Al1 O12 Pb1 103.9(2) 3 . ?
 Al1 O12 Al1 86.67(11) 4 2 ?
 Al1 O12 Al1 152.1(5) . 2 ?
 Al1 O12 Al1 86.67(11) . 4 ?
 Al1 O12 Al1 86.67(11) . 3 ?
 Al1 O12 Al1 152.1(5) 3 4 ?
 Al1 O12 Al1 86.67(11) 3 2 ?
 Al6 O20 Pb2 102.0(2) . . ?
 C18 O20 Pb2 128.2(4) . . ?
 C18 O20 Al6 128.8(5) . . ?
 Al2 O10 Al4 133.1(3) . . ?
 Al2 O10 Al3 129.2(3) . . ?
 Al3 O10 Al4 97.7(2) . . ?
 Al4 O17 Pb2 102.2(2) . . ?
 C21 O17 Pb2 130.1(4) . . ?
 C21 O17 Al4 127.6(5) . . ?
 Al1 O13 Pb1 105.1(2) . . ?
 C15 O13 Pb1 126.1(5) . . ?
 C15 O13 Al1 128.1(5) . . ?
 Al3 O14 H14 115.1 3 . ?
 Al1 O14 Al3 129.8(3) . 3 ?
 Al1 O14 H14 115.1 . . ?
 C13 O00Y Al2 125.3(6) . . ?
 N1 S1 C7 101.0(7) . . ?
 O4 S1 C7 89.4(9) . . ?
 O4 S1 N1 90.9(12) . . ?
 O3 S1 C7 118.4(12) . . ?
 O3 S1 N1 125.8(15) . . ?
 O3 S1 O4 122.8(12) . . ?
 C13 O21 Pb2 158.4(6) . . ?
 O27 C51 C48 116.2(6) . . ?
 O28 C51 O27 123.9(6) . . ?
 O28 C51 C48 119.8(6) . . ?
 O18 C37 H37 109.5 . . ?
 O18 C37 C38 111.4(8) . . ?
 O18 C37 C36 108.3(8) . . ?
 C38 C37 H37 109.5 . . ?
 C38 C37 C36 108.6(9) . . ?
 C36 C37 H37 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C53 C52 H52A 109.5 . . ?
 C53 C52 H52B 109.5 . . ?
 C53 C52 H52C 109.5 . . ?
 O26 C53 H53 108.6 . . ?
 C52 C53 O26 110.6(6) . . ?
 C52 C53 H53 108.6 . . ?
 C52 C53 C54 113.1(8) . . ?
 C54 C53 O26 107.2(7) . . ?
 C54 C53 H53 108.6 . . ?
 O8 C23 C24 115.5(8) . . ?
 O7 C23 O8 123.6(8) . . ?
 O7 C23 C24 120.8(8) . . ?
 O00Y C13 C10 113.3(9) . . ?
 O21 C13 O00Y 123.2(8) . . ?
 O21 C13 C10 123.5(8) . . ?
 O13 C15 H15 109.4 . . ?
 O13 C15 C14 109.1(8) . . ?
 O13 C15 C16 109.4(8) . . ?
 C14 C15 H15 109.4 . . ?
 C14 C15 C16 110.0(9) . . ?
 C16 C15 H15 109.4 . . ?
 C47 C48 C51 121.3(4) . . ?
 C47 C48 C49 120.0 . . ?
 C49 C48 C51 118.7(4) . . ?
 C48 C47 H47 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C46 C47 H47 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C46 C45 S3 119.2(4) . . ?
 C50 C45 S3 120.7(4) . . ?
 C50 C45 C46 120.0 . . ?
 C45 C50 H50 120.0 . . ?
 C45 C50 C49 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C50 C49 C48 120.0 . . ?
 C50 C49 H49 120.0 . . ?
 C25 C24 C23 118.1(5) . . ?
 C25 C24 C29 120.0 . . ?
 C29 C24 C23 121.8(5) . . ?
 C24 C25 H25 120.0 . . ?
 C24 C25 C26 120.0 . . ?
 C26 C25 H25 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 C25 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C26 C27 S2 119.7(3) . . ?
 C28 C27 S2 120.2(3) . . ?
 C28 C27 C26 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C24 C29 H29 120.0 . . ?
 C28 C29 C24 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 O20 C18 H18 108.2 . . ?
 O20 C18 C19 110.4(8) . . ?
 O20 C18 C17 109.0(7) . . ?
 C19 C18 H18 108.2 . . ?
 C19 C18 C17 112.8(9) . . ?
 C17 C18 H18 108.2 . . ?
 O17 C21 H21 110.1 . . ?
 O17 C21 C20 106.2(7) . . ?
 O17 C21 C22 108.5(8) . . ?
 C20 C21 H21 110.1 . . ?
 C22 C21 H21 110.1 . . ?
 C22 C21 C20 111.8(10) . . ?
 C33 N2 S2 113.7(12) . . ?
 C30 N2 S2 121.1(18) . . ?
 C30 N2 C33 115.7(17) . . ?
 C15 C14 H14A 109.5 . . ?
 C15 C14 H14B 109.5 . . ?
 C15 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C11 C10 C13 119.5(7) . . ?
 C11 C10 C9 120.0 . . ?
 C9 C10 C13 120.5(7) . . ?
 C10 C11 H11 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C7 120.0 . . ?
 C7 C12 H12 120.0 . . ?
 C12 C7 S1 129.4(7) . . ?
 C8 C7 S1 110.5(7) . . ?
 C8 C7 C12 120.0 . . ?
 C7 C8 H8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C41 N3 S3 127.2(19) . . ?
 C41 N3 C42 113(2) . . ?
 C42 N3 S3 113.8(16) . . ?
 C3 N1 S1 112.4(18) . . ?
 C4 N1 S1 123.2(19) . . ?
 C4 N1 C3 118(2) . . ?
 C53 C54 H54A 109.5 . . ?
 C53 C54 H54B 109.5 . . ?
 C53 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 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 . . ?
 C18 C17 H17A 109.5 . . ?
 C18 C17 H17B 109.5 . . ?
 C18 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C37 C36 H36A 109.5 . . ?
 C37 C36 H36B 109.5 . . ?
 C37 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 N3 C41 H41A 111.6 . . ?
 N3 C41 H41B 111.6 . . ?
 H41A C41 H41B 109.4 . . ?
 C40 C41 N3 101(2) . . ?
 C40 C41 H41A 111.6 . . ?
 C40 C41 H41B 111.6 . . ?
 C21 C20 H20A 109.5 . . ?
 C21 C20 H20B 109.5 . . ?
 C21 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 N2 C33 H33A 108.8 . . ?
 N2 C33 H33B 108.8 . . ?
 N2 C33 C34 113.6(16) . . ?
 H33A C33 H33B 107.7 . . ?
 C34 C33 H33A 108.8 . . ?
 C34 C33 H33B 108.8 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 H2A C2 H2B 108.3 . . ?
 C3 C2 H2A 109.8 . . ?
 C3 C2 H2B 109.8 . . ?
 C3 C2 C1 109(3) . . ?
 C1 C2 H2A 109.8 . . ?
 C1 C2 H2B 109.8 . . ?
 N2 C30 H30A 108.1 . . ?
 N2 C30 H30B 108.1 . . ?
 N2 C30 C31 117(2) . . ?
 H30A C30 H30B 107.3 . . ?
 C31 C30 H30A 108.1 . . ?
 C31 C30 H30B 108.1 . . ?
 N3 C42 H42A 109.0 . . ?
 N3 C42 H42B 109.0 . . ?
 H42A C42 H42B 107.8 . . ?
 C43 C42 N3 113(2) . . ?
 C43 C42 H42A 109.0 . . ?
 C43 C42 H42B 109.0 . . ?
 C42 C43 H43A 109.3 . . ?
 C42 C43 H43B 109.3 . . ?
 C42 C43 C44 111(2) . . ?
 H43A C43 H43B 108.0 . . ?
 C44 C43 H43A 109.3 . . ?
 C44 C43 H43B 109.3 . . ?
 C33 C34 H34A 109.1 . . ?
 C33 C34 H34B 109.1 . . ?
 H34A C34 H34B 107.8 . . ?
 C35 C34 C33 112(2) . . ?
 C35 C34 H34A 109.1 . . ?
 C35 C34 H34B 109.1 . . ?
 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 . . ?
 C30 C31 H31A 109.3 . . ?
 C30 C31 H31B 109.3 . . ?
 H31A C31 H31B 108.0 . . ?
 C32 C31 C30 111.5(19) . . ?
 C32 C31 H31A 109.3 . . ?
 C32 C31 H31B 109.3 . . ?
 N1 C3 H3A 103.3 . . ?
 N1 C3 H3B 103.3 . . ?
 C2 C3 N1 135(3) . . ?
 C2 C3 H3A 103.3 . . ?
 C2 C3 H3B 103.3 . . ?
 H3A C3 H3B 105.2 . . ?
 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 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 N1 C4 H4A 105.7 . . ?
 N1 C4 H4B 105.7 . . ?
 N1 C4 C5 126(2) . . ?
 H4A C4 H4B 106.2 . . ?
 C5 C4 H4A 105.7 . . ?
 C5 C4 H4B 105.7 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C5 C6 H6A 109.6 . . ?
 C5 C6 H6B 109.3 . . ?
 C5 C6 H6C 109.6 . . ?
 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 . . ?
 C4 C5 H5A 109.4 . . ?
 C4 C5 H5B 109.4 . . ?
 C6 C5 C4 111(2) . . ?
 C6 C5 H5A 109.4 . . ?
 C6 C5 H5B 109.4 . . ?
 H5A C5 H5B 108.0 . . ?
 C41 C40 H40A 110.3 . . ?
 C41 C40 H40B 110.3 . . ?
 H40A C40 H40B 108.6 . . ?
 C39 C40 C41 107(3) . . ?
 C39 C40 H40A 110.3 . . ?
 C39 C40 H40B 110.3 . . ?
 C40 C39 H39A 107.3 . . ?
 C40 C39 H39B 110.1 . . ?
 C40 C39 H39C 110.9 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 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 C53 C52 94.1(8) . . . . ?
 Pb3 O26 C53 C54 -29.6(9) . . . . ?
 Pb2 O18 C37 C38 59.5(10) . . . . ?
 Pb2 O18 C37 C36 -59.8(10) . . . . ?
 Pb2 O20 C18 C19 108.0(8) . . . . ?
 Pb2 O20 C18 C17 -16.4(12) . . . . ?
 Pb2 O17 C21 C20 54.8(10) . . . . ?
 Pb2 O17 C21 C22 -65.5(11) . . . . ?
 Pb2 O21 C13 O00Y 52(2) . . . . ?
 Pb2 O21 C13 C10 -129.4(13) . . . . ?
 Pb1 O13 C15 C14 27.2(11) . . . . ?
 Pb1 O13 C15 C16 -93.2(9) . . . . ?
 Al8 Al8 O23 Al8 -48.0(2) 4 . . 3 ?
 Al8 Al8 O23 Al7 -174.3(4) 3 . . . ?
 Al8 Al8 O23 Al7 137.8(2) 4 . . . ?
 Al8 Al8 O24 Al5 71.1(3) 3 . . . ?
 Al8 Al8 O24 Al5 -73.7(3) 4 . . . ?
 Al8 Al8 O26 Pb3 44.39(17) 4 . . . ?
 Al8 Al8 O26 Pb3 -46.15(16) 3 . . . ?
 Al8 Al8 O26 C53 121.1(5) 3 . . . ?
 Al8 Al8 O26 C53 -148.3(5) 4 . . . ?
 Al8 O26 C53 C52 -70.5(9) . . . . ?
 Al8 O26 C53 C54 165.8(6) . . . . ?
 Al7 O27 C51 O28 -9.8(11) . . . . ?
 Al7 O27 C51 C48 172.2(5) . . . . ?
 Al4 O17 C21 C20 -122.8(7) . . . . ?
 Al4 O17 C21 C22 116.9(9) . . . . ?
 Al5 O18 C37 C38 -131.4(8) . . . . ?
 Al5 O18 C37 C36 109.3(9) . . . . ?
 Al6 Al3 O8 C23 -136.2(8) 4 . . . ?
 Al6 Al3 O9 Al4 141.2(3) 4 . . . ?
 Al6 Al3 O10 Al4 -39.4(2) 4 . . . ?
 Al6 Al3 O10 Al2 138.3(3) 4 . . . ?
 Al6 O20 C18 C19 -85.4(10) . . . . ?
 Al6 O20 C18 C17 150.2(8) . . . . ?
 Al2 O00Y C13 O21 -29.3(12) . . . . ?
 Al2 O00Y C13 C10 152.0(6) . . . . ?
 Al3 Al6 O16 Pb2 -107.0(2) 3 . . . ?
 Al3 Al6 O16 Al4 43.9(5) 3 . . . ?
 Al3 Al6 O16 Al5 147.33(14) 3 . . . ?
 Al3 Al6 O15 Al2 -178.5(5) 3 . . . ?
 Al3 Al6 O19 Al7 32.3(4) 3 . . . ?
 Al3 Al6 O19 Al5 -149.45(15) 3 . . . ?
 Al3 Al6 O20 Pb2 128.75(15) 3 . . . ?
 Al3 Al6 O20 C18 -40.5(7) 3 . . . ?
 Al3 O8 C23 O7 -15.2(16) . . . . ?
 Al3 O8 C23 C24 166.9(5) . . . . ?
 Al1 Al1 O11 Al2 140.4(3) 3 . . . ?
 Al1 Al1 O11 Al2 -168.5(5) 4 . . . ?
 Al1 Al1 O11 Al1 -51.1(3) 3 . . 4 ?
 Al1 Al1 O13 Pb1 45.7(2) 3 . . . ?
 Al1 Al1 O13 Pb1 -44.9(2) 4 . . . ?
 Al1 Al1 O13 C15 144.5(6) 4 . . . ?
 Al1 Al1 O13 C15 -125.0(6) 3 . . . ?
 Al1 Al1 O14 Al3 -72.8(4) 3 . . 3 ?
 Al1 Al1 O14 Al3 71.0(4) 4 . . 3 ?
 Al1 O13 C15 C14 -164.0(7) . . . . ?
 Al1 O13 C15 C16 75.6(10) . . . . ?
 S2 C27 C28 C29 175.3(5) . . . . ?
 S2 N2 C33 C34 99.8(15) . . . . ?
 S2 N2 C30 C31 -130(2) . . . . ?
 O25 Al8 O23 Al8 -16.7(3) 4 . . 3 ?
 O25 Al8 O23 Al8 -16.7(3) . . . 3 ?
 O25 Al8 O23 Al8 -16.7(3) 3 . . 3 ?
 O25 Al8 O23 Al8 -16.7(3) 2 . . 3 ?
 O25 Al8 O23 Al7 169.0(4) 3 . . . ?
 O25 Al8 O23 Al7 169.0(4) 2 . . . ?
 O25 Al8 O23 Al7 169.0(4) . . . . ?
 O25 Al8 O23 Al7 169.0(4) 4 . . . ?
 O25 Al8 O26 Pb3 -0.75(14) 2 . . . ?
 O25 Al8 O26 Pb3 -0.75(14) . . . . ?
 O25 Al8 O26 Pb3 -0.75(14) 3 . . . ?
 O25 Al8 O26 Pb3 -0.75(14) 4 . . . ?
 O25 Al8 O26 C53 166.5(5) 3 . . . ?
 O25 Al8 O26 C53 166.5(5) . . . . ?
 O25 Al8 O26 C53 166.5(5) 2 . . . ?
 O25 Al8 O26 C53 166.5(5) 4 . . . ?
 S3 C45 C50 C49 176.0(7) . . . . ?
 S3 N3 C41 C40 -115(2) . . . . ?
 S3 N3 C42 C43 112(2) . . . . ?
 O22 Al7 O23 Al8 32.1(4) . . . 3 ?
 O22 Al7 O23 Al8 -154.9(3) . . . . ?
 O22 Al7 O27 C51 -58.1(7) . . . . ?
 O22 Al7 O19 Al5 156.0(3) . . . . ?
 O22 Al7 O19 Al6 -26.2(4) . . . . ?
 O22 Al4 O9 Al6 -40.8(5) 4 . . 4 ?
 O22 Al4 O9 Al3 -145.3(2) 4 . . . ?
 O22 Al4 O10 Al2 -77.2(5) 4 . . . ?
 O22 Al4 O10 Al3 100.4(3) 4 . . . ?
 O22 Al4 O17 Pb2 82.9(2) 4 . . . ?
 O22 Al4 O17 C21 -99.0(7) 4 . . . ?
 O22 Al5 O24 Al8 62.8(3) 4 . . . ?
 O22 Al5 O18 Pb2 -79.9(3) 4 . . . ?
 O22 Al5 O18 C37 109.1(7) 4 . . . ?
 O22 Al5 O19 Al7 -95.3(4) 4 . . . ?
 O22 Al5 O19 Al6 86.5(3) 4 . . . ?
 O23 Al8 O23 Al8 -91.6(3) 4 . . 3 ?
 O23 Al8 O23 Al7 94.1(3) 4 . . . ?
 O23 Al8 O24 Al5 61.5(3) . . . . ?
 O23 Al8 O24 Al5 -64.0(3) 4 . . . ?
 O23 Al8 O26 Pb3 77.8(2) 4 . . . ?
 O23 Al8 O26 Pb3 -80.2(2) . . . . ?
 O23 Al8 O26 C53 87.1(6) . . . . ?
 O23 Al8 O26 C53 -114.9(5) 4 . . . ?
 O23 Al7 O22 Al4 147.0(3) . . . 3 ?
 O23 Al7 O22 Al5 -34.0(4) . . . 3 ?
 O23 Al7 O27 C51 62.9(6) . . . . ?
 O23 Al7 O19 Al5 34.1(4) . . . . ?
 O23 Al7 O19 Al6 -148.2(3) . . . . ?
 O24 Al8 O23 Al8 168.7(2) . . . 3 ?
 O24 Al8 O23 Al7 -5.6(3) . . . . ?
 O24 Al8 O26 Pb3 178.61(19) . . . . ?
 O24 Al8 O26 C53 -14.1(6) . . . . ?
 O24 Al5 O18 Pb2 -178.69(18) . . . . ?
 O24 Al5 O18 C37 10.2(7) . . . . ?
 O24 Al5 O19 Al7 2.2(3) . . . . ?
 O24 Al5 O19 Al6 -176.1(2) . . . . ?
 O16 Al4 O9 Al6 35.3(16) . . . 4 ?
 O16 Al4 O9 Al3 -69.3(13) . . . . ?
 O16 Al4 O10 Al2 1.0(4) . . . . ?
 O16 Al4 O10 Al3 178.6(2) . . . . ?
 O16 Al4 O17 Pb2 3.7(2) . . . . ?
 O16 Al4 O17 C21 -178.2(7) . . . . ?
 O16 Al5 O18 Pb2 0.89(19) . . . . ?
 O16 Al5 O18 C37 -170.2(7) . . . . ?
 O16 Al5 O19 Al7 -170.8(3) . . . . ?
 O16 Al5 O19 Al6 11.0(2) . . . . ?
 O16 Al6 O15 Al2 1.1(4) . . . . ?
 O16 Al6 O15 Al3 179.6(2) . . . 3 ?
 O16 Al6 O19 Al7 170.7(3) . . . . ?
 O16 Al6 O19 Al5 -11.1(2) . . . . ?
 O16 Al6 O20 Pb2 -4.1(2) . . . . ?
 O16 Al6 O20 C18 -173.4(7) . . . . ?
 O27 Al7 O22 Al4 -92.0(3) . . . 3 ?
 O27 Al7 O22 Al5 87.0(3) . . . 3 ?
 O27 Al7 O23 Al8 -88.1(3) . . . 3 ?
 O27 Al7 O23 Al8 84.9(3) . . . . ?
 O27 Al7 O19 Al5 -85.0(3) . . . . ?
 O27 Al7 O19 Al6 92.8(3) . . . . ?
 O27 C51 C48 C47 8.6(9) . . . . ?
 O27 C51 C48 C49 -171.7(6) . . . . ?
 O8 Al3 O9 Al4 -111.9(2) . . . . ?
 O8 Al3 O9 Al6 106.9(2) . . . 4 ?
 O8 Al3 O10 Al4 83.2(3) . . . . ?
 O8 Al3 O10 Al2 -99.1(4) . . . . ?
 O8 C23 C24 C25 -161.4(6) . . . . ?
 O8 C23 C24 C29 16.5(11) . . . . ?
 O11 Al2 O15 Al6 -146.0(3) . . . . ?
 O11 Al2 O15 Al3 35.9(4) . . . 3 ?
 O11 Al2 O10 Al4 144.1(3) . . . . ?
 O11 Al2 O10 Al3 -32.8(4) . . . . ?
 O11 Al2 O00Y C13 -166.7(6) . . . . ?
 O11 Al1 O11 Al2 97.5(4) 3 . . . ?
 O11 Al1 O11 Al1 -94.0(3) 3 . . 4 ?
 O11 Al1 O13 Pb1 78.3(3) 3 . . . ?
 O11 Al1 O13 Pb1 -77.5(3) . . . . ?
 O11 Al1 O13 C15 -92.4(7) 3 . . . ?
 O11 Al1 O13 C15 111.9(7) . . . . ?
 O11 Al1 O14 Al3 -61.5(4) 3 . . 3 ?
 O11 Al1 O14 Al3 59.9(4) . . . 3 ?
 O26 Al8 O23 Al8 64.3(3) . . . 3 ?
 O26 Al8 O23 Al7 -110.0(3) . . . . ?
 O26 Al8 O24 Al5 178.2(3) . . . . ?
 O9 Al4 O10 Al2 -169.4(4) . . . . ?
 O9 Al4 O10 Al3 8.2(2) . . . . ?
 O9 Al4 O17 Pb2 -174.6(2) . . . . ?
 O9 Al4 O17 C21 3.5(7) . . . . ?
 O9 Al6 O16 Pb2 -164.3(11) 3 . . . ?
 O9 Al6 O16 Al4 -13.3(15) 3 . . . ?
 O9 Al6 O16 Al5 90.1(12) 3 . . . ?
 O9 Al6 O15 Al2 171.7(4) 3 . . . ?
 O9 Al6 O15 Al3 -9.8(2) 3 . . 3 ?
 O9 Al6 O19 Al7 1.7(3) 3 . . . ?
 O9 Al6 O19 Al5 180.0(2) 3 . . . ?
 O9 Al6 O20 Pb2 173.7(2) 3 . . . ?
 O9 Al6 O20 C18 4.4(7) 3 . . . ?
 O9 Al3 O8 C23 -177.6(8) . . . . ?
 O9 Al3 O10 Al4 -8.0(2) . . . . ?
 O9 Al3 O10 Al2 169.7(3) . . . . ?
 O18 Al5 O24 Al8 -179.0(3) . . . . ?
 O18 Al5 O19 Al7 104.3(3) . . . . ?
 O18 Al5 O19 Al6 -74.0(3) . . . . ?
 O15 Al6 O16 Pb2 -107.3(2) . . . . ?
 O15 Al6 O16 Al4 43.6(4) . . . . ?
 O15 Al6 O16 Al5 147.0(2) . . . . ?
 O15 Al6 O19 Al7 88.5(4) . . . . ?
 O15 Al6 O19 Al5 -93.2(3) . . . . ?
 O15 Al6 O20 Pb2 85.4(2) . . . . ?
 O15 Al6 O20 C18 -83.8(7) . . . . ?
 O15 Al2 O11 Al1 -35.5(4) . . . . ?
 O15 Al2 O11 Al1 158.6(3) . . . 4 ?
 O15 Al2 O10 Al4 22.3(4) . . . . ?
 O15 Al2 O10 Al3 -154.6(3) . . . . ?
 O15 Al2 O00Y C13 -51.0(7) . . . . ?
 O15 Al3 O8 C23 -92.4(8) 4 . . . ?
 O15 Al3 O9 Al4 131.6(2) 4 . . . ?
 O15 Al3 O9 Al6 -9.6(2) 4 . . 4 ?
 O15 Al3 O10 Al4 -85.4(3) 4 . . . ?
 O15 Al3 O10 Al2 92.3(4) 4 . . . ?
 O19 Al7 O22 Al4 25.9(4) . . . 3 ?
 O19 Al7 O22 Al5 -155.1(3) . . . 3 ?
 O19 Al7 O23 Al8 154.9(3) . . . 3 ?
 O19 Al7 O23 Al8 -32.1(4) . . . . ?
 O19 Al7 O27 C51 -179.0(6) . . . . ?
 O19 Al5 O24 Al8 -60.2(3) . . . . ?
 O19 Al5 O18 Pb2 81.6(2) . . . . ?
 O19 Al5 O18 C37 -89.5(7) . . . . ?
 O19 Al6 O16 Pb2 115.9(2) . . . . ?
 O19 Al6 O16 Al4 -93.1(4) . . . . ?
 O19 Al6 O16 Al5 10.25(19) . . . . ?
 O19 Al6 O15 Al2 79.5(5) . . . . ?
 O19 Al6 O15 Al3 -102.0(3) . . . 3 ?
 O19 Al6 O20 Pb2 -83.5(2) . . . . ?
 O19 Al6 O20 C18 107.2(7) . . . . ?
 O12 Al1 O11 Al2 173.3(4) . . . . ?
 O12 Al1 O11 Al1 -18.1(3) . . . 4 ?
 O12 Al1 O13 Pb1 0.33(17) . . . . ?
 O12 Al1 O13 C15 -170.3(7) . . . . ?
 O20 Al6 O16 Pb2 4.6(2) . . . . ?
 O20 Al6 O16 Al4 155.6(4) . . . . ?
 O20 Al6 O16 Al5 -101.0(2) . . . . ?
 O20 Al6 O15 Al2 -85.4(4) . . . . ?
 O20 Al6 O15 Al3 93.1(3) . . . 3 ?
 O20 Al6 O19 Al7 -106.4(3) . . . . ?
 O20 Al6 O19 Al5 71.8(3) . . . . ?
 O10 Al4 O9 Al6 96.6(5) . . . 4 ?
 O10 Al4 O9 Al3 -7.9(2) . . . . ?
 O10 Al4 O17 Pb2 -86.6(2) . . . . ?
 O10 Al4 O17 C21 91.5(7) . . . . ?
 O10 Al2 O11 Al1 -159.6(3) . . . . ?
 O10 Al2 O11 Al1 34.4(4) . . . 4 ?
 O10 Al2 O15 Al6 -23.9(4) . . . . ?
 O10 Al2 O15 Al3 158.0(3) . . . 3 ?
 O10 Al2 O00Y C13 74.7(7) . . . . ?
 O10 Al3 O8 C23 98.4(8) . . . . ?
 O10 Al3 O9 Al4 8.0(2) . . . . ?
 O10 Al3 O9 Al6 -133.2(2) . . . 4 ?
 O17 Al4 O9 Al6 -153.7(4) . . . 4 ?
 O17 Al4 O9 Al3 101.8(2) . . . . ?
 O17 Al4 O10 Al2 88.1(4) . . . . ?
 O17 Al4 O10 Al3 -94.3(3) . . . . ?
 O28 C51 C48 C47 -169.6(6) . . . . ?
 O28 C51 C48 C49 10.1(10) . . . . ?
 O13 Al1 O11 Al2 -107.6(4) . . . . ?
 O13 Al1 O11 Al1 60.9(3) . . . 4 ?
 O13 Al1 O14 Al3 179.7(4) . . . 3 ?
 O14 Al3 O8 C23 3.1(8) 4 . . . ?
 O14 Al3 O10 Al4 177.7(2) 4 . . . ?
 O14 Al3 O10 Al2 -4.6(4) 4 . . . ?
 O14 Al1 O11 Al2 -2.0(4) . . . . ?
 O14 Al1 O11 Al1 166.6(2) . . . 4 ?
 O14 Al1 O13 Pb1 179.9(2) . . . . ?
 O14 Al1 O13 C15 9.2(7) . . . . ?
 O00Y Al2 O11 Al1 79.3(4) . . . . ?
 O00Y Al2 O11 Al1 -86.6(4) . . . 4 ?
 O00Y Al2 O15 Al6 101.9(4) . . . . ?
 O00Y Al2 O15 Al3 -76.2(4) . . . 3 ?
 O00Y Al2 O10 Al4 -100.7(4) . . . . ?
 O00Y Al2 O10 Al3 82.4(4) . . . . ?
 O00Y C13 C10 C11 176.2(5) . . . . ?
 O00Y C13 C10 C9 -5.5(10) . . . . ?
 S1 C7 C8 C9 176.8(6) . . . . ?
 S1 N1 C3 C2 -112(4) . . . . ?
 S1 N1 C4 C5 114(3) . . . . ?
 O21 C13 C10 C11 -2.6(11) . . . . ?
 O21 C13 C10 C9 175.8(7) . . . . ?
 C51 C48 C47 C46 179.7(7) . . . . ?
 C51 C48 C49 C50 -179.7(7) . . . . ?
 O2 S2 C27 C26 -165.5(4) . . . . ?
 O2 S2 C27 C28 19.2(5) . . . . ?
 O2 S2 N2 C33 -44.6(11) . . . . ?
 O2 S2 N2 C30 170.5(12) . . . . ?
 O1 S2 C27 C26 -34.6(5) . . . . ?
 O1 S2 C27 C28 150.1(5) . . . . ?
 O1 S2 N2 C33 -173.4(10) . . . . ?
 O1 S2 N2 C30 41.6(14) . . . . ?
 O6 S3 C45 C46 -30.8(8) . . . . ?
 O6 S3 C45 C50 153.2(7) . . . . ?
 O6 S3 N3 C41 33.8(19) . . . . ?
 O6 S3 N3 C42 -176.0(10) . . . . ?
 O5 S3 C45 C46 -159.2(6) . . . . ?
 O5 S3 C45 C50 24.8(8) . . . . ?
 O5 S3 N3 C41 163.8(18) . . . . ?
 O5 S3 N3 C42 -46.0(11) . . . . ?
 O7 C23 C24 C25 20.7(12) . . . . ?
 O7 C23 C24 C29 -161.4(9) . . . . ?
 C23 C24 C25 C26 178.0(7) . . . . ?
 C23 C24 C29 C28 -177.9(7) . . . . ?
 C13 C10 C11 C12 178.3(8) . . . . ?
 C13 C10 C9 C8 -178.3(8) . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 C48 C49 C50 0.0 . . . . ?
 C47 C46 C45 S3 -176.1(7) . . . . ?
 C47 C46 C45 C50 0.0 . . . . ?
 C46 C45 C50 C49 0.0 . . . . ?
 C45 S3 N3 C41 -82.8(19) . . . . ?
 C45 S3 N3 C42 67.4(11) . . . . ?
 C45 C50 C49 C48 0.0 . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C24 C25 C26 C27 0.0 . . . . ?
 C25 C24 C29 C28 0.0 . . . . ?
 C25 C26 C27 S2 -175.3(5) . . . . ?
 C25 C26 C27 C28 0.0 . . . . ?
 C26 C27 C28 C29 0.0 . . . . ?
 C27 S2 N2 C33 71.1(12) . . . . ?
 C27 S2 N2 C30 -73.9(14) . . . . ?
 C27 C28 C29 C24 0.0 . . . . ?
 C29 C24 C25 C26 0.0 . . . . ?
 N2 S2 C27 C26 78.6(8) . . . . ?
 N2 S2 C27 C28 -96.8(8) . . . . ?
 N2 C33 C34 C35 173.1(19) . . . . ?
 N2 C30 C31 C32 54(4) . . . . ?
 C10 C11 C12 C7 0.0 . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C11 C12 C7 S1 -176.2(8) . . . . ?
 C11 C12 C7 C8 0.0 . . . . ?
 C12 C7 C8 C9 0.0 . . . . ?
 C7 S1 N1 C3 -86.0(18) . . . . ?
 C7 S1 N1 C4 66(2) . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C9 C10 C11 C12 0.0 . . . . ?
 N3 S3 C45 C46 84.0(9) . . . . ?
 N3 S3 C45 C50 -92.0(9) . . . . ?
 N3 C41 C40 C39 155(3) . . . . ?
 N3 C42 C43 C44 -178(2) . . . . ?
 N1 S1 C7 C12 -84.8(10) . . . . ?
 N1 S1 C7 C8 98.8(10) . . . . ?
 N1 C4 C5 C6 170(3) . . . . ?
 C41 N3 C42 C43 -94(3) . . . . ?
 C33 N2 C30 C31 86(3) . . . . ?
 C30 N2 C33 C34 -113.3(18) . . . . ?
 C42 N3 C41 C40 95(3) . . . . ?
 C3 N1 C4 C5 -96(3) . . . . ?
 C4 N1 C3 C2 94(4) . . . . ?
 C1 C2 C3 N1 -169(3) . . . . ?
 O4 S1 C7 C12 6.0(10) . . . . ?
 O4 S1 C7 C8 -170.5(8) . . . . ?
 O4 S1 N1 C3 -175.6(18) . . . . ?
 O4 S1 N1 C4 -24(2) . . . . ?
 O3 S1 C7 C12 133.6(15) . . . . ?
 O3 S1 C7 C8 -42.8(15) . . . . ?
 O3 S1 N1 C3 52(2) . . . . ?
 O3 S1 N1 C4 -156(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 -0.843 -0.037 0.000 3679.7 720.2 ?
 2 0.250 0.250 0.390 86.2 13.5 ?
 3 0.250 0.750 0.500 20.0 0.0 ?
 4 0.750 0.750 0.610 86.2 13.5 ?
 5 0.750 0.250 0.500 20.0 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  2.059
_oxdiff_exptl_absorpt_empirical_full_min  0.522
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb3       2.44 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
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of        C41 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT242_SAlOC-1
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT971_SAlOC-1
;
PROBLEM:  Check Calcd Resid. Dens.  0.91Ang From Pb2             2.67 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