data_SAlOC-1@G11
_audit_creation_date               2024-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C216 H364 Al32 N12 O110 Pb6 S12, 3(C7 H6 N2)'
_chemical_formula_sum              'C237 H382 Al32 N18 O110 Pb6 S12'
_chemical_formula_weight           7734.80
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             85
_space_group_name_H-M_alt          'P 4/n'
_space_group_name_Hall             '-P 4a'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'

_cell_length_a                     29.9251(3)
_cell_length_b                     29.9251(3)
_cell_length_c                     19.4257(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17395.9(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      21407
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        59.8880
_cell_measurement_theta_min        2.5670
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.253
_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      1.477
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7820
_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    0.0773
_diffrn_reflns_av_unetI/netI       0.0699
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              48707
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          52.047
_diffrn_reflns_theta_max           52.047
_diffrn_reflns_theta_min           2.567
_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  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -17.00   9.00   0.50    0.05    --   -0.62 -52.00 135.00   52
  2  ω     81.00 148.00   0.50    0.30    --   76.60 125.00 120.00  134
  3  ω    -74.00 -38.00   0.50    0.05    --   -0.62 -52.00 135.00   72
  4  ω   -152.00 -60.00   0.50    0.30    --  -77.85 -52.00 135.00  184
  5  ω   -108.00 -79.00   0.50    0.30    --  -77.85-125.00-120.00   58
  6  ω   -120.00 -91.00   0.50    0.30    --  -77.85 -99.00-120.00   58
  7  ω   -148.00-111.00   0.50    0.30    --  -77.85-125.00-120.00   74
  8  ω   -113.00 -87.00   0.50    0.30    --  -77.85-109.00 -93.00   52
  9  ω     -7.00  38.00   0.50    0.05    --   -0.62 -99.00 150.00   90
;
_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        -0.0305289000
_diffrn_orient_matrix_UB_12        -0.0211921000
_diffrn_orient_matrix_UB_13        0.0383963000
_diffrn_orient_matrix_UB_21        0.0312261000
_diffrn_orient_matrix_UB_22        -0.0290737000
_diffrn_orient_matrix_UB_23        0.0208207000
_diffrn_orient_matrix_UB_31        0.0097917000
_diffrn_orient_matrix_UB_32        0.0265951000
_diffrn_orient_matrix_UB_33        0.0533550000
_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                  11778
_reflns_number_total               14763
_reflns_odcompleteness_completeness  99.95
_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           2.570
_refine_diff_density_min           -0.940
_refine_diff_density_rms           0.166
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       949
_refine_ls_number_reflns           14763
_refine_ls_number_restraints       455
_refine_ls_R_factor_all            0.0797
_refine_ls_R_factor_gt             0.0675
_refine_ls_restrained_S_all        1.036
_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)+(0.1233P)²+11.3144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1814
_refine_ls_wR_factor_ref           0.1908
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C50
 1.49 with sigma of 0.01
 C5-C4
 1.5 with sigma of 0.01
 C36-C37
 1.5 with sigma of 0.01
 N3-C53
 1.49 with sigma of 0.01
 C52-C51
 1.5 with sigma of 0.01
 N2-C38
 1.49 with sigma of 0.01
 C39-C41
 1.5 with sigma of 0.01
 N2-C42
 1.49 with sigma of 0.01
 C2-C3
 1.5 with sigma of 0.01
 N1-C4
 1.49 with sigma of 0.01
 C37-C38
 1.5 with sigma of 0.01
 N1-C3
 1.49 with sigma of 0.01
 C41-C42
 1.5 with sigma of 0.01
 C55-C54
 1.5 with sigma of 0.01
 C40-C41
 1.5 with sigma of 0.01
 C56-C54
 1.5 with sigma of 0.01
 C6-C5
 1.5 with sigma of 0.01
 C54-C53
 1.5 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
 C51-C50
 1.5 with sigma of 0.01
3. Rigid bond restraints
 O23, O8, O6, O4, O14, O7, O26, O10, O21, O12, O13, O16, O15, O11, O5, O9, O22,
  O25, O18, O3, O24, O17, O29, O2, O28, O27, O1, O19, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C29, C18, C43, C24, C15, C21, N5, C59, C60, N4, C57, C58, C63, C62, C61,
 C14, C49, C44, C45, C46, C47, C48, C50, C25, C7, C12, C11, C10, C9, C8, C35,
 C34, C33, C32, C31, C30, C27, C16, C38, C22, C4, C28, C19, C23, C3, C51, C20,
 C17, C52, C42, C53, C54, C37, C26, C5, C41, C36, C2, C55, C1, C6, C39, C56, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3, S1, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O23 \\sim O8 \\sim O6 \\sim O4 \\sim O14 \\sim O7 \\sim O26 \\sim O10 \\sim O21
\\sim O12 \\sim O13 \\sim O16 \\sim O15 \\sim O11 \\sim O5 \\sim O9 \\sim O22
\\sim O25 \\sim O18 \\sim O3 \\sim O24 \\sim O17 \\sim O29 \\sim O2 \\sim O28
\\sim O27 \\sim O1 \\sim O19 \\sim O20: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C13 \\sim C29 \\sim C18 \\sim C43 \\sim C24 \\sim C15 \\sim C21 \\sim N5 \\sim
C59 \\sim C60 \\sim N4 \\sim C57 \\sim C58 \\sim C63 \\sim C62 \\sim C61 \\sim
C14 \\sim C49 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C50 \\sim
C25 \\sim C7 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C35 \\sim
C34 \\sim C33 \\sim C32 \\sim C31 \\sim C30 \\sim C27 \\sim C16 \\sim C38 \\sim
C22 \\sim C4 \\sim C28 \\sim C19 \\sim C23 \\sim C3 \\sim C51 \\sim C20 \\sim
C17 \\sim C52 \\sim C42 \\sim C53 \\sim C54 \\sim C37 \\sim C26 \\sim C5 \\sim
C41 \\sim C36 \\sim C2 \\sim C55 \\sim C1 \\sim C6 \\sim C39 \\sim C56 \\sim
C40: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S3 \\sim S1 \\sim S2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N3 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
5. Others
 Fixed Sof: N5(0.75) C59(0.75) C60(0.75) N4(0.75) H4(0.75) C57(0.75) H57(0.75)
 C58(0.75) H58(0.75) C63(0.75) H63(0.75) C62(0.75) H62(0.75) C61(0.75)
 H61(0.75) H54C(0.5) H54D(0.5) H54A(0.5) H54B(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5) H41D(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5)
6.a Riding coordinates:
 O10(H10)
6.b Ternary CH refined with riding coordinates:
 C18(H18), C24(H24), C15(H15), C21(H21), C27(H27)
6.c Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C38(H38A,H38B), C4(H4A,H4B), C3(H3A,H3B), C51(H51A,H51B),
 C42(H42A,H42B), C53(H53A,H53B), C54(H54C,H54D), C54(H54A,H54B), C37(H37A,H37B),
  C5(H5A,H5B), C41(H41A,H41B), C41(H41C,H41D), C2(H2A,H2B)
6.d Aromatic/amide H refined with riding coordinates:
 O22(H22), N4(H4), C57(H57), C58(H58), C63(H63), C62(H62), C61(H61), C49(H49),
 C45(H45), C46(H46), C48(H48), C12(H12), C11(H11), C9(H9), C8(H8), C35(H35),
 C34(H34), C32(H32), C31(H31)
6.e Fitted pentagon refined as free rotating group:
 C59(C60,N4,C57,C58)
6.f Fitted hexagon refined as free rotating group:
 C49(C44,C45,C46,C47,C48), C7(C12,C11,C10,C9,C8), C35(C34,C33,C32,C31,C30)
6.g Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C22(H22A,H22B,
 H22C), C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C20(H20A,
 H20B,H20C), C17(H17A,H17B,H17C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C),
 C36(H36A,H36B,H36C), C55(H55A,H55B,H55C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C),
 C39(H39A,H39B,H39C), C56(H56A,H56B,H56C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.250000 0.250000 0.01199(2) 0.05446(17) Uani 1 4 d S T P . .
 Pb2 Pb 0.47600(2) 0.31250(2) 0.37147(2) 0.05349(13) Uani 1 1 d . . . . .
 Pb3 Pb 0.250000 0.250000 0.75094(2) 0.06338(19) Uani 1 4 d S T P . .
 Al1 Al 0.31461(6) 0.26757(6) 0.15173(8) 0.0461(4) Uani 1 1 d . . . . .
 Al2 Al 0.35669(6) 0.18914(6) 0.24311(8) 0.0454(4) Uani 1 1 d . . . . .
 Al3 Al 0.39104(6) 0.28872(6) 0.27213(9) 0.0466(4) Uani 1 1 d . . . . .
 Al4 Al 0.34631(7) 0.12935(7) 0.38167(8) 0.0477(4) Uani 1 1 d . . . . .
 Al5 Al 0.40261(7) 0.22913(7) 0.38160(8) 0.0479(4) Uani 1 1 d . . . . .
 S3 S 0.41115(7) 0.63687(7) 0.60228(12) 0.0735(5) Uani 1 1 d . . . . .
 Al6 Al 0.36679(7) 0.28234(7) 0.51856(9) 0.0518(5) Uani 1 1 d . . . . .
 Al8 Al 0.32215(7) 0.37744(7) 0.49122(9) 0.0531(5) Uani 1 1 d . . . . .
 Al7 Al 0.30774(7) 0.21762(7) 0.61152(9) 0.0550(5) Uani 1 1 d . . . . .
 S1 S 0.57299(8) 0.06594(9) 0.03145(12) 0.0884(7) Uani 1 1 d . . . . .
 S2 S 0.57069(19) 0.22410(14) 0.7931(2) 0.1490(18) Uani 1 1 d . . . . .
 O23 O 0.250000 0.250000 0.6363(3) 0.0451(19) Uani 1 4 d S T P . .
 O8 O 0.33343(14) 0.14767(14) 0.29314(18) 0.0471(9) Uani 1 1 d . . . . .
 O6 O 0.250000 0.250000 0.1275(3) 0.0428(18) Uani 1 4 d S T P . .
 O4 O 0.40099(15) 0.16648(15) 0.1921(2) 0.0560(11) Uani 1 1 d . . . . .
 O14 O 0.40391(15) 0.29190(15) 0.36812(18) 0.0484(10) Uani 1 1 d . . . . .
 O7 O 0.31551(14) 0.21292(13) 0.18863(18) 0.0453(9) Uani 1 1 d . . . . .
 O26 O 0.34912(16) 0.42886(16) 0.5218(2) 0.0598(12) Uani 1 1 d . . . . .
 O10 O 0.37074(13) 0.28315(14) 0.18230(19) 0.0475(10) Uani 1 1 d . . . . .
 H10 H 0.377020 0.308179 0.161171 0.057 Uiso 1 1 d R U . . .
 O21 O 0.32077(15) 0.26974(15) 0.5714(2) 0.0551(11) Uani 1 1 d . . . . .
 O12 O 0.39099(14) 0.17020(14) 0.3973(2) 0.0519(10) Uani 1 1 d . . . . .
 O13 O 0.44719(15) 0.30384(15) 0.2548(2) 0.0547(11) Uani 1 1 d . . . . .
 O16 O 0.38031(15) 0.23587(15) 0.4690(2) 0.0538(10) Uani 1 1 d . . . . .
 O15 O 0.46241(16) 0.23211(16) 0.3814(2) 0.0551(11) Uani 1 1 d . . . . .
 O11 O 0.38028(14) 0.23091(14) 0.29335(19) 0.0458(9) Uani 1 1 d . . . . .
 O5 O 0.32249(15) 0.26961(15) 0.06174(19) 0.0517(10) Uani 1 1 d . . . . .
 O9 O 0.37477(16) 0.07646(16) 0.3805(2) 0.0539(11) Uani 1 1 d . . . . .
 O22 O 0.35775(15) 0.18927(16) 0.5803(2) 0.0579(11) Uani 1 1 d . . . . .
 H22 H 0.376997 0.178524 0.615493 0.070 Uiso 1 1 calc R U . . .
 O25 O 0.35555(15) 0.32935(15) 0.4700(2) 0.0520(10) Uani 1 1 d . . . . .
 O18 O 0.41137(16) 0.29025(17) 0.5779(2) 0.0646(12) Uani 1 1 d . . . . .
 O3 O 0.36481(19) 0.11482(19) 0.1297(2) 0.0680(14) Uani 1 1 d . . . . .
 O24 O 0.31518(18) 0.21326(18) 0.7023(2) 0.0689(14) Uani 1 1 d . . . . .
 O17 O 0.46900(17) 0.3051(2) 0.5092(3) 0.0722(15) Uani 1 1 d . . . . .
 O29 O 0.4385(2) 0.64745(19) 0.5441(3) 0.0818(15) Uani 1 1 d . . . . .
 O2 O 0.6084(2) 0.0814(3) 0.0719(3) 0.101(2) Uani 1 1 d . . . . .
 O28 O 0.4269(2) 0.6451(2) 0.6701(3) 0.0911(19) Uani 1 1 d . . . . .
 C13 C 0.3994(3) 0.1333(2) 0.1487(3) 0.0577(15) Uani 1 1 d . U . . .
 C29 C 0.4542(3) 0.2923(3) 0.5639(4) 0.0602(16) Uani 1 1 d . U . . .
 O27 O 0.3526(4) 0.4234(2) 0.6357(3) 0.126(3) Uani 1 1 d . . . . .
 O1 O 0.5666(3) 0.0190(3) 0.0216(4) 0.123(3) Uani 1 1 d . . . . .
 C18 C 0.4732(3) 0.3041(3) 0.1936(4) 0.072(2) Uani 1 1 d . U . . .
 H18 H 0.453150 0.298979 0.153211 0.086 Uiso 1 1 calc R U . . .
 N3 N 0.3663(3) 0.6645(3) 0.5942(4) 0.096(2) Uani 1 1 d D . . . .
 C43 C 0.3574(3) 0.4447(3) 0.5819(4) 0.0669(18) Uani 1 1 d . U . . .
 N1 N 0.5771(2) 0.0885(3) -0.0429(3) 0.090(2) Uani 1 1 d D . . . .
 C24 C 0.4939(3) 0.1973(3) 0.3926(4) 0.074(2) Uani 1 1 d . U . . .
 H24 H 0.479094 0.174434 0.422492 0.089 Uiso 1 1 calc R U . . .
 C15 C 0.3642(3) 0.2728(3) 0.0245(4) 0.073(2) Uani 1 1 d . U . . .
 H15 H 0.382300 0.297215 0.045916 0.088 Uiso 1 1 calc R U . . .
 C21 C 0.4224(3) 0.0693(3) 0.3777(4) 0.070(2) Uani 1 1 d . U . . .
 H21 H 0.437534 0.092495 0.406367 0.084 Uiso 1 1 calc R U . . .
 N5 N 0.4165(4) 0.6166(4) 0.3712(5) 0.092(3) Uani 0.75 1 d . U P . .
 C59 C 0.4836(4) 0.5891(5) 0.3111(4) 0.134(3) Uani 0.75 1 d G U P . .
 C60 C 0.4589(3) 0.6049(4) 0.3685(5) 0.105(3) Uani 0.75 1 d G U P . .
 N4 N 0.4891(3) 0.6107(4) 0.4242(4) 0.107(3) Uani 0.75 1 d G U P . .
 H4 H 0.482134 0.620256 0.465748 0.128 Uiso 0.75 1 calc R U P . .
 C57 C 0.5324(3) 0.5985(5) 0.4012(5) 0.129(4) Uani 0.75 1 d G U P . .
 H57 H 0.559014 0.599144 0.427943 0.155 Uiso 0.75 1 calc R U P . .
 C58 C 0.5291(4) 0.5851(5) 0.3313(5) 0.143(4) Uani 0.75 1 d G U P . .
 H58 H 0.552989 0.575230 0.303001 0.172 Uiso 0.75 1 calc R U P . .
 C63 C 0.4581(7) 0.5741(7) 0.2577(8) 0.137(4) Uani 0.75 1 d . U P . .
 H63 H 0.469984 0.554959 0.223251 0.164 Uiso 0.75 1 calc R U P . .
 C62 C 0.4147(6) 0.5880(6) 0.2560(7) 0.119(3) Uani 0.75 1 d . U P . .
 H62 H 0.397780 0.583284 0.215305 0.142 Uiso 0.75 1 calc R U P . .
 C61 C 0.3942(5) 0.6090(5) 0.3129(6) 0.103(3) Uani 0.75 1 d . U P . .
 H61 H 0.363860 0.618007 0.309458 0.124 Uiso 0.75 1 calc R U P . .
 C14 C 0.3902(3) 0.2300(3) 0.0313(5) 0.090(3) Uani 1 1 d . U . . .
 H14A H 0.395385 0.223599 0.080136 0.136 Uiso 1 1 calc R U . . .
 H14B H 0.418887 0.232931 0.007546 0.136 Uiso 1 1 calc R U . . .
 H14C H 0.373074 0.205420 0.010700 0.136 Uiso 1 1 calc R U . . .
 C49 C 0.3687(2) 0.51385(16) 0.64885(19) 0.0767(19) Uani 1 1 d G U . . .
 H49 H 0.357733 0.498602 0.688261 0.092 Uiso 1 1 calc R U . . .
 C44 C 0.37188(19) 0.49167(12) 0.5862(2) 0.0663(16) Uani 1 1 d G U . . .
 C45 C 0.38798(17) 0.51397(14) 0.52852(18) 0.0634(16) Uani 1 1 d G U . . .
 H45 H 0.390127 0.498814 0.485676 0.076 Uiso 1 1 calc R U . . .
 C46 C 0.40092(17) 0.55846(15) 0.53354(19) 0.0656(17) Uani 1 1 d G U . . .
 H46 H 0.411924 0.573709 0.494133 0.079 Uiso 1 1 calc R U . . .
 C47 C 0.39778(18) 0.58064(12) 0.5962(2) 0.0671(17) Uani 1 1 d G U . . .
 C48 C 0.38168(19) 0.55834(16) 0.65388(19) 0.0758(19) Uani 1 1 d G U . . .
 H48 H 0.379530 0.573498 0.696718 0.091 Uiso 1 1 calc R U . . .
 C50 C 0.3462(4) 0.6651(4) 0.5242(6) 0.119(3) Uani 1 1 d D U . . .
 H50A H 0.359143 0.640234 0.497126 0.142 Uiso 1 1 calc R U . . .
 H50B H 0.313718 0.659589 0.528428 0.142 Uiso 1 1 calc R U . . .
 C25 C 0.5337(3) 0.2142(4) 0.4309(6) 0.105(3) Uani 1 1 d . U . . .
 H25A H 0.551208 0.233904 0.400862 0.157 Uiso 1 1 calc R U . . .
 H25B H 0.552293 0.188946 0.445442 0.157 Uiso 1 1 calc R U . . .
 H25C H 0.523858 0.230958 0.471510 0.157 Uiso 1 1 calc R U . . .
 N2 N 0.5760(4) 0.2631(4) 0.8476(5) 0.124(3) Uani 1 1 d D . . . .
 C7 C 0.52309(15) 0.08611(19) 0.0688(3) 0.081(2) Uani 1 1 d G U . . .
 C12 C 0.52156(14) 0.12671(19) 0.1035(3) 0.081(2) Uani 1 1 d G U . . .
 H12 H 0.548014 0.143903 0.108977 0.097 Uiso 1 1 calc R U . . .
 C11 C 0.48134(17) 0.14214(15) 0.1303(3) 0.0726(19) Uani 1 1 d G U . . .
 H11 H 0.480298 0.169889 0.153984 0.087 Uiso 1 1 calc R U . . .
 C10 C 0.44264(14) 0.11698(17) 0.1223(3) 0.0645(16) Uani 1 1 d G U . . .
 C9 C 0.44416(16) 0.07639(17) 0.0876(3) 0.086(2) Uani 1 1 d G U . . .
 H9 H 0.417709 0.059191 0.082190 0.103 Uiso 1 1 calc R U . . .
 C8 C 0.48438(19) 0.06095(16) 0.0609(3) 0.096(2) Uani 1 1 d G U . . .
 H8 H 0.485425 0.033204 0.037182 0.115 Uiso 1 1 calc R U . . .
 C35 C 0.46415(16) 0.2551(2) 0.6776(3) 0.088(2) Uani 1 1 d G U . . .
 H35 H 0.432644 0.251850 0.681079 0.105 Uiso 1 1 calc R U . . .
 C34 C 0.4916(2) 0.2392(2) 0.7299(3) 0.104(3) Uani 1 1 d G U . . .
 H34 H 0.478857 0.225185 0.769140 0.125 Uiso 1 1 calc R U . . .
 C33 C 0.5377(2) 0.2439(2) 0.7248(3) 0.105(3) Uani 1 1 d G U . . .
 C32 C 0.55633(15) 0.2644(2) 0.6674(3) 0.096(2) Uani 1 1 d G U . . .
 H32 H 0.587835 0.267650 0.663936 0.115 Uiso 1 1 calc R U . . .
 C31 C 0.52888(18) 0.2803(2) 0.6151(2) 0.085(2) Uani 1 1 d G U . . .
 H31 H 0.541622 0.294316 0.575875 0.102 Uiso 1 1 calc R U . . .
 C30 C 0.48279(17) 0.2756(2) 0.6202(2) 0.0722(18) Uani 1 1 d G U . . .
 C27 C 0.3446(5) 0.1868(4) 0.7398(5) 0.115(3) Uani 1 1 d . U . . .
 H27 H 0.374480 0.188769 0.716920 0.138 Uiso 1 1 calc R U . . .
 C16 C 0.3556(3) 0.2851(4) -0.0468(4) 0.094(3) Uani 1 1 d . U . . .
 H16A H 0.338013 0.261646 -0.069098 0.140 Uiso 1 1 calc R U . . .
 H16B H 0.384109 0.288725 -0.071137 0.140 Uiso 1 1 calc R U . . .
 H16C H 0.339047 0.313356 -0.048152 0.140 Uiso 1 1 calc R U . . .
 C38 C 0.6077(5) 0.2989(5) 0.8272(7) 0.148(4) Uani 1 1 d D U . . .
 H38A H 0.591886 0.327886 0.827618 0.177 Uiso 1 1 calc R U . . .
 H38B H 0.617843 0.293224 0.779417 0.177 Uiso 1 1 calc R U . . .
 C22 C 0.4335(4) 0.0259(4) 0.4043(8) 0.128(4) Uani 1 1 d . U . . .
 H22A H 0.424526 0.024027 0.452706 0.192 Uiso 1 1 calc R U . . .
 H22B H 0.465770 0.021084 0.400462 0.192 Uiso 1 1 calc R U . . .
 H22C H 0.417681 0.002919 0.377751 0.192 Uiso 1 1 calc R U . . .
 C4 C 0.6003(4) 0.1322(4) -0.0503(7) 0.142(4) Uani 1 1 d D U . . .
 H4A H 0.605759 0.145542 -0.004380 0.171 Uiso 1 1 calc R U . . .
 H4B H 0.581770 0.153133 -0.077437 0.171 Uiso 1 1 calc R U . . .
 C28 C 0.3496(5) 0.2044(5) 0.8099(5) 0.135(4) Uani 1 1 d . U . . .
 H28A H 0.361121 0.234995 0.807866 0.203 Uiso 1 1 calc R U . . .
 H28B H 0.370576 0.185548 0.835657 0.203 Uiso 1 1 calc R U . . .
 H28C H 0.320511 0.204270 0.833022 0.203 Uiso 1 1 calc R U . . .
 C19 C 0.4958(4) 0.3473(4) 0.1856(5) 0.112(3) Uani 1 1 d . U . . .
 H19A H 0.473841 0.371442 0.189645 0.168 Uiso 1 1 calc R U . . .
 H19B H 0.510054 0.348640 0.140240 0.168 Uiso 1 1 calc R U . . .
 H19C H 0.518526 0.350590 0.221527 0.168 Uiso 1 1 calc R U . . .
 C23 C 0.5072(5) 0.1745(5) 0.3279(7) 0.150(5) Uani 1 1 d . U . . .
 H23A H 0.482604 0.155555 0.311834 0.224 Uiso 1 1 calc R U . . .
 H23B H 0.533654 0.155993 0.336369 0.224 Uiso 1 1 calc R U . . .
 H23C H 0.514137 0.196921 0.292690 0.224 Uiso 1 1 calc R U . . .
 C3 C 0.5414(4) 0.0777(6) -0.0932(6) 0.152(5) Uani 1 1 d D U . . .
 H3A H 0.519854 0.057290 -0.070746 0.182 Uiso 1 1 calc R U . . .
 H3B H 0.525234 0.105621 -0.104462 0.182 Uiso 1 1 calc R U . . .
 C51 C 0.3532(5) 0.7077(4) 0.4857(6) 0.134(3) Uani 1 1 d D U . . .
 H51A H 0.385533 0.712397 0.477810 0.161 Uiso 1 1 calc R U . . .
 H51B H 0.341821 0.733073 0.513312 0.161 Uiso 1 1 calc R U . . .
 C20 C 0.4384(4) 0.0737(5) 0.3035(6) 0.138(4) Uani 1 1 d . U . . .
 H20A H 0.441424 0.043961 0.283026 0.206 Uiso 1 1 calc R U . . .
 H20B H 0.467389 0.088924 0.302762 0.206 Uiso 1 1 calc R U . . .
 H20C H 0.416626 0.091185 0.277080 0.206 Uiso 1 1 calc R U . . .
 C17 C 0.5066(4) 0.2665(5) 0.1979(6) 0.136(4) Uani 1 1 d . U . . .
 H17A H 0.515047 0.261688 0.246016 0.204 Uiso 1 1 calc R U . . .
 H17B H 0.533184 0.274256 0.170973 0.204 Uiso 1 1 calc R U . . .
 H17C H 0.493217 0.239138 0.179313 0.204 Uiso 1 1 calc R U . . .
 C52 C 0.3292(5) 0.7062(5) 0.4177(8) 0.150(5) Uani 1 1 d D U . . .
 H52A H 0.344760 0.685626 0.386654 0.225 Uiso 1 1 calc R U . . .
 H52B H 0.328815 0.736194 0.397386 0.225 Uiso 1 1 calc R U . . .
 H52C H 0.298497 0.695902 0.424826 0.225 Uiso 1 1 calc R U . . .
 C42 C 0.5365(6) 0.2758(7) 0.8884(6) 0.187(6) Uani 1 1 d D U . . .
 H42A H 0.512411 0.254814 0.875038 0.224 Uiso 1 1 calc R U . . .
 H42B H 0.527222 0.305638 0.871756 0.224 Uiso 1 1 calc R U . . .
 C53 C 0.3350(4) 0.6647(4) 0.6532(7) 0.133(4) Uani 1 1 d D U . . .
 H53A H 0.350203 0.652364 0.694223 0.160 Uiso 1 1 calc R U . . .
 H53B H 0.309180 0.645170 0.642491 0.160 Uiso 1 1 calc R U . . .
 C54 C 0.3183(5) 0.7112(4) 0.6692(8) 0.141(4) Uani 1 1 d D U . . .
 H54C H 0.304069 0.723964 0.627653 0.169 Uiso 0.5 1 calc R U P A 2
 H54D H 0.295311 0.709434 0.705821 0.169 Uiso 0.5 1 calc R U P A 2
 H54A H 0.344559 0.731252 0.670298 0.169 Uiso 0.5 1 calc R U P B 1
 H54B H 0.299360 0.720865 0.630193 0.169 Uiso 0.5 1 calc R U P B 1
 C37 C 0.6477(5) 0.3020(6) 0.8728(7) 0.161(5) Uani 1 1 d D U . . .
 H37A H 0.665378 0.274141 0.870192 0.193 Uiso 1 1 calc R U . . .
 H37B H 0.638287 0.306634 0.921112 0.193 Uiso 1 1 calc R U . . .
 C26 C 0.3305(6) 0.1378(5) 0.7391(7) 0.153(5) Uani 1 1 d . U . . .
 H26A H 0.305925 0.133276 0.771711 0.230 Uiso 1 1 calc R U . . .
 H26B H 0.355944 0.119024 0.752542 0.230 Uiso 1 1 calc R U . . .
 H26C H 0.320679 0.129483 0.692742 0.230 Uiso 1 1 calc R U . . .
 C5 C 0.6442(5) 0.1238(6) -0.0865(9) 0.165(4) Uani 1 1 d D U . . .
 H5A H 0.660013 0.099860 -0.061118 0.198 Uiso 1 1 calc R U . . .
 H5B H 0.637329 0.111955 -0.132905 0.198 Uiso 1 1 calc R U . . .
 C41 C 0.5357(7) 0.2781(6) 0.9652(6) 0.184(5) Uani 1 1 d D U . . .
 H41A H 0.547810 0.307656 0.978463 0.221 Uiso 0.5 1 calc R U P C 1
 H41B H 0.503922 0.277728 0.979517 0.221 Uiso 0.5 1 calc R U P C 1
 H41C H 0.535189 0.247422 0.984280 0.221 Uiso 0.5 1 calc R U P D 2
 H41D H 0.563224 0.292973 0.981708 0.221 Uiso 0.5 1 calc R U P D 2
 C36 C 0.6750(7) 0.3407(7) 0.8488(10) 0.196(6) Uani 1 1 d D U . . .
 H36A H 0.666512 0.348478 0.801574 0.294 Uiso 1 1 calc R U . . .
 H36B H 0.706779 0.332626 0.849975 0.294 Uiso 1 1 calc R U . . .
 H36C H 0.669835 0.366379 0.879035 0.294 Uiso 1 1 calc R U . . .
 C2 C 0.5562(4) 0.0571(6) -0.1576(6) 0.156(4) Uani 1 1 d D U . . .
 H2A H 0.574684 0.030517 -0.147096 0.188 Uiso 1 1 calc R U . . .
 H2B H 0.575079 0.078591 -0.183341 0.188 Uiso 1 1 calc R U . . .
 C55 C 0.3554(7) 0.7414(8) 0.6924(15) 0.139(7) Uani 0.5 1 d D U P E 2
 H55A H 0.370543 0.728074 0.732187 0.209 Uiso 0.5 1 calc R U P E 2
 H55B H 0.343016 0.770515 0.705464 0.209 Uiso 0.5 1 calc R U P E 2
 H55C H 0.376861 0.745339 0.654825 0.209 Uiso 0.5 1 calc R U P E 2
 O19 O 0.6115(5) 0.2170(5) 0.7655(6) 0.236(9) Uani 1 1 d . . . . .
 O20 O 0.5464(6) 0.1880(4) 0.8261(6) 0.220(8) Uani 1 1 d . . . . .
 C1 C 0.5171(5) 0.0434(6) -0.2017(7) 0.177(6) Uani 1 1 d D U . . .
 H1A H 0.526771 0.040796 -0.249727 0.265 Uiso 1 1 calc R U . . .
 H1B H 0.493511 0.066044 -0.198262 0.265 Uiso 1 1 calc R U . . .
 H1C H 0.505578 0.014580 -0.185773 0.265 Uiso 1 1 calc R U . . .
 C6 C 0.6758(7) 0.1619(7) -0.0950(12) 0.213(7) Uani 1 1 d D U . . .
 H6A H 0.687091 0.162347 -0.142345 0.320 Uiso 1 1 calc R U . . .
 H6B H 0.700887 0.158343 -0.062990 0.320 Uiso 1 1 calc R U . . .
 H6C H 0.660263 0.189992 -0.085204 0.320 Uiso 1 1 calc R U . . .
 C39 C 0.5596(11) 0.2437(9) 1.0077(11) 0.157(8) Uani 0.5 1 d D U P F 1
 H39A H 0.538042 0.221485 1.024285 0.236 Uiso 0.5 1 calc R U P F 1
 H39B H 0.573884 0.258292 1.047157 0.236 Uiso 0.5 1 calc R U P F 1
 H39C H 0.582326 0.228927 0.979545 0.236 Uiso 0.5 1 calc R U P F 1
 C56 C 0.2923(11) 0.7190(11) 0.7340(13) 0.166(8) Uani 0.5 1 d D U P E 1
 H56A H 0.265064 0.700748 0.733305 0.249 Uiso 0.5 1 calc R U P E 1
 H56B H 0.284172 0.750630 0.737255 0.249 Uiso 0.5 1 calc R U P E 1
 H56C H 0.310560 0.710634 0.773836 0.249 Uiso 0.5 1 calc R U P E 1
 C40 C 0.4957(9) 0.3033(11) 0.9909(17) 0.181(9) Uani 0.5 1 d D U P F 2
 H40A H 0.505220 0.332364 1.009069 0.272 Uiso 0.5 1 calc R U P F 2
 H40B H 0.481095 0.286172 1.027568 0.272 Uiso 0.5 1 calc R U P F 2
 H40C H 0.474611 0.307928 0.952977 0.272 Uiso 0.5 1 calc R U P F 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 O6 2.244(7) 4 ?
 Pb1 O6 2.244(7) 3 ?
 Pb1 O6 2.244(7) . ?
 Pb1 O6 2.244(7) 2 ?
 Pb1 O5 2.446(4) 3 ?
 Pb1 O5 2.446(4) 4 ?
 Pb1 O5 2.446(4) 2 ?
 Pb1 O5 2.446(4) . ?
 Pb2 O14 2.245(4) . ?
 Pb2 O13 2.439(4) . ?
 Pb2 O15 2.447(5) . ?
 Pb2 O9 2.443(5) 3 ?
 Pb2 O17 2.692(5) . ?
 Pb3 O23 2.227(7) 3 ?
 Pb3 O23 2.227(7) . ?
 Pb3 O23 2.227(7) 4 ?
 Pb3 O23 2.227(7) 2 ?
 Pb3 O24 2.430(5) 4 ?
 Pb3 O24 2.430(5) 2 ?
 Pb3 O24 2.430(5) 3 ?
 Pb3 O24 2.430(5) . ?
 Al1 O6 2.058(2) . ?
 Al1 O6 2.058(2) 2 ?
 Al1 O6 2.058(2) 4 ?
 Al1 O6 2.058(2) 3 ?
 Al1 O7 1.803(4) 3 ?
 Al1 O7 1.786(4) . ?
 Al1 O10 1.841(4) . ?
 Al1 O5 1.765(4) . ?
 Al2 O8 1.723(4) . ?
 Al2 O4 1.789(5) . ?
 Al2 O7 1.774(4) . ?
 Al2 O11 1.736(4) . ?
 Al3 Al4 2.806(2) 3 ?
 Al3 O8 1.816(5) 3 ?
 Al3 O14 1.906(4) . ?
 Al3 O10 1.855(4) . ?
 Al3 O13 1.772(5) . ?
 Al3 O11 1.807(4) . ?
 Al4 Al8 2.739(3) 4 ?
 Al4 O8 1.846(4) . ?
 Al4 O14 1.926(5) 4 ?
 Al4 O12 1.837(5) . ?
 Al4 O9 1.797(5) . ?
 Al4 O25 1.845(4) 4 ?
 Al5 Al8 2.731(3) 4 ?
 Al5 O14 1.897(5) . ?
 Al5 O12 1.823(5) . ?
 Al5 O16 1.836(4) . ?
 Al5 O15 1.792(5) . ?
 Al5 O11 1.841(4) . ?
 S3 O29 1.430(6) . ?
 S3 O28 1.421(6) . ?
 S3 N3 1.584(8) . ?
 S3 C47 1.733(4) . ?
 Al6 O21 1.759(5) . ?
 Al6 O16 1.738(5) . ?
 Al6 O25 1.727(5) . ?
 Al6 O18 1.779(5) . ?
 Al8 O26 1.837(5) . ?
 Al8 O12 1.883(5) 3 ?
 Al8 O16 1.791(5) 3 ?
 Al8 O22 1.860(5) 3 ?
 Al8 O25 1.800(5) . ?
 Al7 O23 2.039(3) 2 ?
 Al7 O23 2.039(3) 3 ?
 Al7 O23 2.039(3) . ?
 Al7 O23 2.039(3) 4 ?
 Al7 O21 1.786(5) . ?
 Al7 O21 1.795(5) 4 ?
 Al7 O22 1.824(5) . ?
 Al7 O24 1.782(5) . ?
 S1 O2 1.397(7) . ?
 S1 O1 1.431(8) . ?
 S1 N1 1.600(8) . ?
 S1 C7 1.767(4) . ?
 S2 N2 1.585(11) . ?
 S2 C33 1.756(5) . ?
 S2 O19 1.351(16) . ?
 S2 O20 1.452(14) . ?
 O23 O23 0.000(13) 2 ?
 O23 O23 0.000(13) 4 ?
 O23 O23 0.000(13) 3 ?
 O6 O6 0.000(13) 4 ?
 O6 O6 0.000(13) 2 ?
 O6 O6 0.000(13) 3 ?
 O4 C13 1.303(8) . ?
 O26 C43 1.284(8) . ?
 O10 H10 0.8746 . ?
 O13 C18 1.420(8) . ?
 O15 C24 1.422(10) . ?
 O5 C15 1.447(8) . ?
 O9 C21 1.442(9) . ?
 O22 H22 0.9500 . ?
 O18 C29 1.311(9) . ?
 O3 C13 1.231(9) . ?
 O24 C27 1.391(12) . ?
 O17 C29 1.213(9) . ?
 C13 C10 1.474(8) . ?
 C29 C30 1.477(8) . ?
 O27 C43 1.232(9) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.467(13) . ?
 C18 C17 1.506(14) . ?
 N3 C50 1.487(8) . ?
 N3 C53 1.480(8) . ?
 C43 C44 1.475(8) . ?
 N1 C4 1.487(9) . ?
 N1 C3 1.482(9) . ?
 C24 H24 1.0000 . ?
 C24 C25 1.494(12) . ?
 C24 C23 1.485(13) . ?
 C15 H15 1.0000 . ?
 C15 C14 1.505(12) . ?
 C15 C16 1.455(11) . ?
 C21 H21 1.0000 . ?
 C21 C22 1.436(13) . ?
 C21 C20 1.524(13) . ?
 N5 C60 1.319(15) . ?
 N5 C61 1.334(15) . ?
 C59 C60 1.4200 . ?
 C59 C58 1.4200 . ?
 C59 C63 1.364(17) . ?
 C60 N4 1.4200 . ?
 N4 H4 0.8800 . ?
 N4 C57 1.4200 . ?
 C57 H57 0.9500 . ?
 C57 C58 1.4200 . ?
 C58 H58 0.9500 . ?
 C63 H63 0.9500 . ?
 C63 C62 1.36(2) . ?
 C62 H62 0.9500 . ?
 C62 C61 1.41(2) . ?
 C61 H61 0.9500 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C49 H49 0.9500 . ?
 C49 C44 1.3900 . ?
 C49 C48 1.3900 . ?
 C44 C45 1.3900 . ?
 C45 H45 0.9500 . ?
 C45 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C47 1.3900 . ?
 C47 C48 1.3900 . ?
 C48 H48 0.9500 . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C51 1.494(9) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 N2 C38 1.483(9) . ?
 N2 C42 1.474(9) . ?
 C7 C12 1.3900 . ?
 C7 C8 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 C10 C9 1.3900 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.3900 . ?
 C8 H8 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C34 1.3900 . ?
 C35 C30 1.3900 . ?
 C34 H34 0.9500 . ?
 C34 C33 1.3900 . ?
 C33 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C31 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C30 1.3900 . ?
 C27 H27 1.0000 . ?
 C27 C28 1.468(14) . ?
 C27 C26 1.527(18) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C37 1.491(9) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.510(9) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.464(9) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.503(9) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C41 1.494(9) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.510(9) . ?
 C54 H54C 0.9900 . ?
 C54 H54D 0.9900 . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.502(10) . ?
 C54 C56 1.498(10) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C36 1.492(10) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.491(9) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 H41C 0.9900 . ?
 C41 H41D 0.9900 . ?
 C41 C39 1.500(10) . ?
 C41 C40 1.501(10) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C1 1.508(9) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 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
 O6 Pb1 O6 0.0 4 . ?
 O6 Pb1 O6 0.0 . 2 ?
 O6 Pb1 O6 0.0 4 2 ?
 O6 Pb1 O6 0.0 4 3 ?
 O6 Pb1 O6 0.0 . 3 ?
 O6 Pb1 O6 0.0 3 2 ?
 O6 Pb1 O5 66.73(9) 3 2 ?
 O6 Pb1 O5 66.73(9) 2 . ?
 O6 Pb1 O5 66.73(9) . . ?
 O6 Pb1 O5 66.73(9) 4 4 ?
 O6 Pb1 O5 66.73(9) . 2 ?
 O6 Pb1 O5 66.73(9) 3 4 ?
 O6 Pb1 O5 66.73(9) 2 2 ?
 O6 Pb1 O5 66.73(9) 4 3 ?
 O6 Pb1 O5 66.73(9) . 4 ?
 O6 Pb1 O5 66.73(9) . 3 ?
 O6 Pb1 O5 66.73(9) 2 4 ?
 O6 Pb1 O5 66.73(9) 3 3 ?
 O6 Pb1 O5 66.73(9) 3 . ?
 O6 Pb1 O5 66.73(9) 2 3 ?
 O6 Pb1 O5 66.73(9) 4 2 ?
 O6 Pb1 O5 66.73(9) 4 . ?
 O5 Pb1 O5 81.02(6) 3 2 ?
 O5 Pb1 O5 81.02(6) 4 . ?
 O5 Pb1 O5 81.02(6) 3 . ?
 O5 Pb1 O5 133.45(18) 3 4 ?
 O5 Pb1 O5 81.02(6) 2 4 ?
 O5 Pb1 O5 133.45(18) 2 . ?
 O14 Pb2 O13 66.68(14) . . ?
 O14 Pb2 O15 64.69(17) . . ?
 O14 Pb2 O9 66.05(17) . 3 ?
 O14 Pb2 O17 86.07(14) . . ?
 O13 Pb2 O15 84.82(14) . . ?
 O13 Pb2 O9 85.44(14) . 3 ?
 O13 Pb2 O17 152.52(15) . . ?
 O15 Pb2 O17 80.10(16) . . ?
 O9 Pb2 O15 129.60(16) 3 . ?
 O9 Pb2 O17 86.66(15) 3 . ?
 O23 Pb3 O23 0.000(1) 4 2 ?
 O23 Pb3 O23 0.000(1) 3 2 ?
 O23 Pb3 O23 0.000(1) . 2 ?
 O23 Pb3 O23 0.000(1) 4 . ?
 O23 Pb3 O23 0.000(1) . 3 ?
 O23 Pb3 O23 0.000(1) 4 3 ?
 O23 Pb3 O24 67.11(10) 4 4 ?
 O23 Pb3 O24 67.11(10) 4 2 ?
 O23 Pb3 O24 67.11(10) 4 . ?
 O23 Pb3 O24 67.11(10) . 4 ?
 O23 Pb3 O24 67.11(10) 3 2 ?
 O23 Pb3 O24 67.11(10) 3 4 ?
 O23 Pb3 O24 67.11(10) 2 . ?
 O23 Pb3 O24 67.11(10) 2 4 ?
 O23 Pb3 O24 67.11(10) . 2 ?
 O23 Pb3 O24 67.11(10) 4 3 ?
 O23 Pb3 O24 67.11(10) 2 2 ?
 O23 Pb3 O24 67.11(10) . 3 ?
 O23 Pb3 O24 67.11(10) . . ?
 O23 Pb3 O24 67.11(10) 3 3 ?
 O23 Pb3 O24 67.11(10) 2 3 ?
 O23 Pb3 O24 67.11(10) 3 . ?
 O24 Pb3 O24 81.30(8) 4 2 ?
 O24 Pb3 O24 134.2(2) 4 3 ?
 O24 Pb3 O24 81.30(8) 3 . ?
 O24 Pb3 O24 81.30(8) 3 2 ?
 O24 Pb3 O24 81.30(8) 4 . ?
 O24 Pb3 O24 134.2(2) 2 . ?
 O6 Al1 O6 0.0(4) 4 2 ?
 O6 Al1 O6 0.0(4) . 2 ?
 O6 Al1 O6 0.0(4) 3 2 ?
 O6 Al1 O6 0.0(4) 3 4 ?
 O6 Al1 O6 0.0(4) . 4 ?
 O6 Al1 O6 0.0(4) 3 . ?
 O7 Al1 O6 82.24(16) 3 3 ?
 O7 Al1 O6 82.64(17) . 3 ?
 O7 Al1 O6 82.24(16) 3 4 ?
 O7 Al1 O6 82.64(17) . . ?
 O7 Al1 O6 82.64(17) . 4 ?
 O7 Al1 O6 82.64(17) . 2 ?
 O7 Al1 O6 82.24(16) 3 2 ?
 O7 Al1 O6 82.24(16) 3 . ?
 O7 Al1 O7 125.2(3) . 3 ?
 O7 Al1 O10 95.00(19) 3 . ?
 O7 Al1 O10 95.1(2) . . ?
 O10 Al1 O6 174.4(2) . 3 ?
 O10 Al1 O6 174.4(2) . 2 ?
 O10 Al1 O6 174.4(2) . 4 ?
 O10 Al1 O6 174.4(2) . . ?
 O5 Al1 O6 84.7(2) . 3 ?
 O5 Al1 O6 84.7(2) . . ?
 O5 Al1 O6 84.7(2) . 2 ?
 O5 Al1 O6 84.7(2) . 4 ?
 O5 Al1 O7 115.3(2) . 3 ?
 O5 Al1 O7 115.3(2) . . ?
 O5 Al1 O10 100.9(2) . . ?
 O8 Al2 O4 109.8(2) . . ?
 O8 Al2 O7 110.2(2) . . ?
 O8 Al2 O11 111.5(2) . . ?
 O7 Al2 O4 109.6(2) . . ?
 O11 Al2 O4 106.5(2) . . ?
 O11 Al2 O7 109.2(2) . . ?
 O8 Al3 Al4 40.38(13) 3 3 ?
 O8 Al3 O14 82.66(19) 3 . ?
 O8 Al3 O10 93.93(19) 3 . ?
 O14 Al3 Al4 43.23(15) . 3 ?
 O10 Al3 Al4 134.21(16) . 3 ?
 O10 Al3 O14 172.1(2) . . ?
 O13 Al3 Al4 101.17(16) . 3 ?
 O13 Al3 O8 117.3(2) . 3 ?
 O13 Al3 O14 89.0(2) . . ?
 O13 Al3 O10 98.9(2) . . ?
 O13 Al3 O11 117.2(2) . . ?
 O11 Al3 Al4 112.10(15) . 3 ?
 O11 Al3 O8 122.7(2) . 3 ?
 O11 Al3 O14 81.99(19) . . ?
 O11 Al3 O10 94.03(19) . . ?
 Al8 Al4 Pb2 130.83(7) 4 4 ?
 O8 Al4 Pb2 99.38(15) . 4 ?
 O8 Al4 Al8 129.60(16) . 4 ?
 O8 Al4 O14 81.35(18) . 4 ?
 O14 Al4 Pb2 40.80(14) 4 4 ?
 O14 Al4 Al8 131.86(15) 4 4 ?
 O12 Al4 Pb2 149.82(16) . 4 ?
 O12 Al4 Al8 43.23(15) . 4 ?
 O12 Al4 O8 96.2(2) . . ?
 O12 Al4 O14 169.0(2) . 4 ?
 O9 Al4 Pb2 46.12(16) . 4 ?
 O9 Al4 Al8 108.39(16) . 4 ?
 O9 Al4 O8 110.4(2) . . ?
 O9 Al4 O14 86.8(2) . 4 ?
 O9 Al4 O12 104.1(2) . . ?
 O9 Al4 O25 111.0(2) . 4 ?
 O25 Al4 Pb2 101.79(16) 4 4 ?
 O25 Al4 Al8 40.66(15) 4 4 ?
 O25 Al4 O8 137.4(2) 4 . ?
 O25 Al4 O14 91.2(2) 4 4 ?
 O25 Al4 O12 83.3(2) 4 . ?
 O14 Al5 Al8 132.05(14) . 4 ?
 O12 Al5 Al8 43.38(15) . 4 ?
 O12 Al5 O14 170.0(2) . . ?
 O12 Al5 O16 83.2(2) . . ?
 O12 Al5 O11 96.6(2) . . ?
 O16 Al5 Al8 40.54(15) . 4 ?
 O16 Al5 O14 91.5(2) . . ?
 O16 Al5 O11 136.6(2) . . ?
 O15 Al5 Al8 107.80(16) . 4 ?
 O15 Al5 O14 86.0(2) . . ?
 O15 Al5 O12 103.8(2) . . ?
 O15 Al5 O16 111.1(2) . . ?
 O15 Al5 O11 111.0(2) . . ?
 O11 Al5 Al8 129.96(16) . 4 ?
 O11 Al5 O14 81.38(18) . . ?
 O29 S3 N3 106.9(4) . . ?
 O29 S3 C47 107.0(3) . . ?
 O28 S3 O29 120.3(4) . . ?
 O28 S3 N3 106.4(4) . . ?
 O28 S3 C47 107.9(3) . . ?
 N3 S3 C47 107.7(4) . . ?
 O21 Al6 O18 103.7(2) . . ?
 O16 Al6 O21 109.5(2) . . ?
 O16 Al6 O25 113.3(2) . . ?
 O16 Al6 O18 106.9(2) . . ?
 O25 Al6 O21 109.9(2) . . ?
 O25 Al6 O18 113.1(2) . . ?
 O26 Al8 O12 94.6(2) . 3 ?
 O26 Al8 O22 92.6(2) . 3 ?
 O16 Al8 O26 117.6(2) 3 . ?
 O16 Al8 O12 82.8(2) 3 3 ?
 O16 Al8 O22 93.5(2) 3 3 ?
 O22 Al8 O12 172.8(2) 3 3 ?
 O25 Al8 O26 120.0(2) . . ?
 O25 Al8 O12 83.3(2) . 3 ?
 O25 Al8 O16 121.4(2) . 3 ?
 O25 Al8 O22 93.6(2) . 3 ?
 O23 Al7 O23 0.0 4 2 ?
 O23 Al7 O23 0.0 3 2 ?
 O23 Al7 O23 0.0 . 2 ?
 O23 Al7 O23 0.0 3 4 ?
 O23 Al7 O23 0.0 . 4 ?
 O23 Al7 O23 0.0 3 . ?
 O21 Al7 O23 82.70(19) . 3 ?
 O21 Al7 O23 82.70(19) . 4 ?
 O21 Al7 O23 82.51(19) 4 2 ?
 O21 Al7 O23 82.51(19) 4 3 ?
 O21 Al7 O23 82.70(19) . 2 ?
 O21 Al7 O23 82.70(19) . . ?
 O21 Al7 O23 82.51(19) 4 . ?
 O21 Al7 O23 82.51(19) 4 4 ?
 O21 Al7 O21 120.5(3) . 4 ?
 O21 Al7 O22 94.7(2) . . ?
 O21 Al7 O22 94.5(2) 4 . ?
 O21 Al7 O24 117.9(2) . . ?
 O22 Al7 O23 174.2(2) . 3 ?
 O22 Al7 O23 174.2(2) . 4 ?
 O22 Al7 O23 174.2(2) . . ?
 O22 Al7 O23 174.2(2) . 2 ?
 O24 Al7 O23 84.7(3) . 2 ?
 O24 Al7 O23 84.7(3) . . ?
 O24 Al7 O23 84.7(3) . 4 ?
 O24 Al7 O23 84.7(3) . 3 ?
 O24 Al7 O21 117.5(2) . 4 ?
 O24 Al7 O22 101.1(2) . . ?
 O2 S1 O1 120.1(5) . . ?
 O2 S1 N1 108.0(4) . . ?
 O2 S1 C7 107.2(3) . . ?
 O1 S1 N1 107.7(5) . . ?
 O1 S1 C7 106.1(4) . . ?
 N1 S1 C7 107.0(4) . . ?
 N2 S2 C33 108.2(5) . . ?
 O19 S2 N2 106.8(8) . . ?
 O19 S2 C33 105.2(6) . . ?
 O19 S2 O20 120.8(9) . . ?
 O20 S2 N2 107.7(8) . . ?
 O20 S2 C33 107.7(6) . . ?
 Al7 O23 Pb3 103.65(19) . . ?
 Al7 O23 Pb3 103.65(19) 2 . ?
 Al7 O23 Pb3 103.65(19) 3 . ?
 Al7 O23 Pb3 103.65(19) 4 . ?
 Al7 O23 Al7 152.7(4) 4 3 ?
 Al7 O23 Al7 152.7(4) . 2 ?
 Al7 O23 Al7 86.81(9) 3 2 ?
 Al7 O23 Al7 86.81(9) 4 . ?
 Al7 O23 Al7 86.81(9) 3 . ?
 Al7 O23 Al7 86.81(9) 4 2 ?
 O23 O23 Pb3 0(10) 4 . ?
 O23 O23 Pb3 0(10) 3 . ?
 O23 O23 Pb3 0(10) 2 . ?
 O23 O23 Al7 0(10) 2 4 ?
 O23 O23 Al7 0(10) 4 . ?
 O23 O23 Al7 0(10) 2 3 ?
 O23 O23 Al7 0(10) 4 3 ?
 O23 O23 Al7 0(10) 2 . ?
 O23 O23 Al7 0(10) 4 2 ?
 O23 O23 Al7 0(10) 4 4 ?
 O23 O23 Al7 0(10) 3 2 ?
 O23 O23 Al7 0(10) 3 . ?
 O23 O23 Al7 0(10) 2 2 ?
 O23 O23 Al7 0(10) 3 3 ?
 O23 O23 Al7 0(10) 3 4 ?
 O23 O23 O23 0(10) 3 2 ?
 O23 O23 O23 0(10) 4 2 ?
 O23 O23 O23 0(10) 4 3 ?
 Al2 O8 Al3 129.1(2) . 4 ?
 Al2 O8 Al4 130.9(3) . . ?
 Al3 O8 Al4 100.0(2) 4 . ?
 Al1 O6 Pb1 103.23(18) 2 . ?
 Al1 O6 Pb1 103.23(18) . . ?
 Al1 O6 Pb1 103.23(18) 4 . ?
 Al1 O6 Pb1 103.23(18) 3 . ?
 Al1 O6 Al1 153.5(4) 3 4 ?
 Al1 O6 Al1 87.00(8) . 4 ?
 Al1 O6 Al1 87.00(8) . 3 ?
 Al1 O6 Al1 153.5(4) . 2 ?
 Al1 O6 Al1 87.00(8) 3 2 ?
 Al1 O6 Al1 87.00(8) 4 2 ?
 O6 O6 Pb1 0(10) 4 . ?
 O6 O6 Pb1 0(10) 2 . ?
 O6 O6 Pb1 0(10) 3 . ?
 O6 O6 Al1 0(10) 4 2 ?
 O6 O6 Al1 0(10) 2 3 ?
 O6 O6 Al1 0(10) 4 3 ?
 O6 O6 Al1 0(10) 3 2 ?
 O6 O6 Al1 0(10) 3 4 ?
 O6 O6 Al1 0(10) 2 2 ?
 O6 O6 Al1 0(10) 3 3 ?
 O6 O6 Al1 0(6) 4 . ?
 O6 O6 Al1 0(10) 4 4 ?
 O6 O6 Al1 0(10) 2 4 ?
 O6 O6 Al1 0(6) 2 . ?
 O6 O6 Al1 0(6) 3 . ?
 O6 O6 O6 0(10) 4 2 ?
 O6 O6 O6 0(10) 3 2 ?
 O6 O6 O6 0(10) 4 3 ?
 C13 O4 Al2 128.4(5) . . ?
 Al3 O14 Pb2 103.66(19) . . ?
 Al3 O14 Al4 94.1(2) . 3 ?
 Al4 O14 Pb2 105.1(2) 3 . ?
 Al5 O14 Pb2 106.7(2) . . ?
 Al5 O14 Al3 94.7(2) . . ?
 Al5 O14 Al4 143.9(3) . 3 ?
 Al1 O7 Al1 104.3(2) . 4 ?
 Al2 O7 Al1 128.1(2) . . ?
 Al2 O7 Al1 127.4(2) . 4 ?
 C43 O26 Al8 133.4(5) . . ?
 Al1 O10 Al3 128.7(2) . . ?
 Al1 O10 H10 105.2 . . ?
 Al3 O10 H10 107.1 . . ?
 Al6 O21 Al7 128.2(3) . 3 ?
 Al6 O21 Al7 127.8(3) . . ?
 Al7 O21 Al7 103.0(3) . 3 ?
 Al4 O12 Al8 94.8(2) . 4 ?
 Al5 O12 Al4 139.0(3) . . ?
 Al5 O12 Al8 94.9(2) . 4 ?
 Al3 O13 Pb2 100.67(18) . . ?
 C18 O13 Pb2 125.7(4) . . ?
 C18 O13 Al3 132.9(5) . . ?
 Al6 O16 Al5 133.2(3) . . ?
 Al6 O16 Al8 129.1(3) . 4 ?
 Al8 O16 Al5 97.7(2) 4 . ?
 Al5 O15 Pb2 102.4(2) . . ?
 C24 O15 Pb2 128.5(5) . . ?
 C24 O15 Al5 128.7(5) . . ?
 Al2 O11 Al3 129.3(2) . . ?
 Al2 O11 Al5 130.6(2) . . ?
 Al3 O11 Al5 100.1(2) . . ?
 Al1 O5 Pb1 105.3(2) . . ?
 C15 O5 Pb1 125.7(4) . . ?
 C15 O5 Al1 127.8(4) . . ?
 Al4 O9 Pb2 101.8(2) . 4 ?
 C21 O9 Pb2 130.9(5) . 4 ?
 C21 O9 Al4 126.9(5) . . ?
 Al8 O22 H22 114.5 4 . ?
 Al7 O22 Al8 130.9(3) . 4 ?
 Al7 O22 H22 114.5 . . ?
 Al6 O25 Al4 133.2(3) . 3 ?
 Al6 O25 Al8 129.4(2) . . ?
 Al8 O25 Al4 97.4(2) . 3 ?
 C29 O18 Al6 127.1(4) . . ?
 Al7 O24 Pb3 104.6(2) . . ?
 C27 O24 Pb3 124.2(6) . . ?
 C27 O24 Al7 129.7(6) . . ?
 C29 O17 Pb2 157.6(5) . . ?
 O4 C13 C10 116.5(6) . . ?
 O3 C13 O4 124.5(7) . . ?
 O3 C13 C10 119.0(6) . . ?
 O18 C29 C30 113.3(6) . . ?
 O17 C29 O18 123.7(6) . . ?
 O17 C29 C30 122.9(7) . . ?
 O13 C18 H18 109.1 . . ?
 O13 C18 C19 110.2(7) . . ?
 O13 C18 C17 108.3(7) . . ?
 C19 C18 H18 109.1 . . ?
 C19 C18 C17 111.0(9) . . ?
 C17 C18 H18 109.1 . . ?
 C50 N3 S3 116.0(7) . . ?
 C53 N3 S3 117.6(8) . . ?
 C53 N3 C50 116.8(10) . . ?
 O26 C43 C44 117.3(6) . . ?
 O27 C43 O26 124.0(7) . . ?
 O27 C43 C44 118.6(6) . . ?
 C4 N1 S1 119.6(7) . . ?
 C4 N1 C3 117.7(11) . . ?
 C3 N1 S1 116.6(9) . . ?
 O15 C24 H24 107.3 . . ?
 O15 C24 C25 110.9(7) . . ?
 O15 C24 C23 112.6(8) . . ?
 C25 C24 H24 107.3 . . ?
 C23 C24 H24 107.3 . . ?
 C23 C24 C25 111.3(9) . . ?
 O5 C15 H15 107.9 . . ?
 O5 C15 C14 110.1(7) . . ?
 O5 C15 C16 109.9(7) . . ?
 C14 C15 H15 107.9 . . ?
 C16 C15 H15 107.9 . . ?
 C16 C15 C14 113.0(7) . . ?
 O9 C21 H21 108.9 . . ?
 O9 C21 C22 110.5(8) . . ?
 O9 C21 C20 109.5(7) . . ?
 C22 C21 H21 108.9 . . ?
 C22 C21 C20 110.3(10) . . ?
 C20 C21 H21 108.9 . . ?
 C60 N5 C61 113.7(11) . . ?
 C60 C59 C58 108.0 . . ?
 C63 C59 C60 114.6(12) . . ?
 C63 C59 C58 136.0(12) . . ?
 N5 C60 C59 128.4(8) . . ?
 N5 C60 N4 123.3(8) . . ?
 N4 C60 C59 108.0 . . ?
 C60 N4 H4 126.0 . . ?
 C60 N4 C57 108.0 . . ?
 C57 N4 H4 126.0 . . ?
 N4 C57 H57 126.0 . . ?
 C58 C57 N4 108.0 . . ?
 C58 C57 H57 126.0 . . ?
 C59 C58 H58 126.0 . . ?
 C57 C58 C59 108.0 . . ?
 C57 C58 H58 126.0 . . ?
 C59 C63 H63 121.6 . . ?
 C59 C63 C62 116.9(15) . . ?
 C62 C63 H63 121.6 . . ?
 C63 C62 H62 119.0 . . ?
 C61 C62 C63 122.1(14) . . ?
 C61 C62 H62 119.0 . . ?
 N5 C61 C62 121.6(16) . . ?
 N5 C61 H61 119.2 . . ?
 C62 C61 H61 119.2 . . ?
 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 . . ?
 C44 C49 H49 120.0 . . ?
 C44 C49 C48 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C49 C44 C43 119.0(4) . . ?
 C49 C44 C45 120.0 . . ?
 C45 C44 C43 121.0(4) . . ?
 C44 C45 H45 120.0 . . ?
 C46 C45 C44 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C46 C47 S3 120.5(3) . . ?
 C46 C47 C48 120.0 . . ?
 C48 C47 S3 119.4(3) . . ?
 C49 C48 H48 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 N3 C50 H50A 108.7 . . ?
 N3 C50 H50B 108.7 . . ?
 H50A C50 H50B 107.6 . . ?
 C51 C50 N3 114.3(10) . . ?
 C51 C50 H50A 108.7 . . ?
 C51 C50 H50B 108.7 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C38 N2 S2 114.7(10) . . ?
 C38 N2 C42 118.2(13) . . ?
 C42 N2 S2 117.9(11) . . ?
 C12 C7 S1 121.7(3) . . ?
 C12 C7 C8 120.0 . . ?
 C8 C7 S1 118.3(3) . . ?
 C7 C12 H12 120.0 . . ?
 C7 C12 C11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C10 C11 C12 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C11 C10 C13 120.9(4) . . ?
 C9 C10 C13 119.1(4) . . ?
 C9 C10 C11 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C7 C8 H8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C34 C35 H35 120.0 . . ?
 C34 C35 C30 120.0 . . ?
 C30 C35 H35 120.0 . . ?
 C35 C34 H34 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C33 C34 H34 120.0 . . ?
 C34 C33 S2 118.0(5) . . ?
 C34 C33 C32 120.0 . . ?
 C32 C33 S2 121.9(5) . . ?
 C33 C32 H32 120.0 . . ?
 C31 C32 C33 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C32 C31 C30 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C35 C30 C29 120.8(5) . . ?
 C31 C30 C29 119.2(5) . . ?
 C31 C30 C35 120.0 . . ?
 O24 C27 H27 107.4 . . ?
 O24 C27 C28 110.3(10) . . ?
 O24 C27 C26 111.6(10) . . ?
 C28 C27 H27 107.4 . . ?
 C26 C27 H27 107.4 . . ?
 C26 C27 C28 112.3(11) . . ?
 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 . . ?
 N2 C38 H38A 108.8 . . ?
 N2 C38 H38B 108.8 . . ?
 N2 C38 C37 113.6(12) . . ?
 H38A C38 H38B 107.7 . . ?
 C37 C38 H38A 108.8 . . ?
 C37 C38 H38B 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 . . ?
 N1 C4 H4A 110.2 . . ?
 N1 C4 H4B 110.2 . . ?
 N1 C4 C5 107.7(10) . . ?
 H4A C4 H4B 108.5 . . ?
 C5 C4 H4A 110.2 . . ?
 C5 C4 H4B 110.2 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 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 . . ?
 C24 C23 H23A 109.5 . . ?
 C24 C23 H23B 109.5 . . ?
 C24 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 N1 C3 H3A 108.3 . . ?
 N1 C3 H3B 108.3 . . ?
 H3A C3 H3B 107.4 . . ?
 C2 C3 N1 115.9(10) . . ?
 C2 C3 H3A 108.3 . . ?
 C2 C3 H3B 108.3 . . ?
 C50 C51 H51A 109.6 . . ?
 C50 C51 H51B 109.6 . . ?
 C50 C51 C52 110.4(11) . . ?
 H51A C51 H51B 108.1 . . ?
 C52 C51 H51A 109.6 . . ?
 C52 C51 H51B 109.6 . . ?
 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 . . ?
 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 . . ?
 C51 C52 H52A 109.5 . . ?
 C51 C52 H52B 109.5 . . ?
 C51 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 N2 C42 H42A 106.3 . . ?
 N2 C42 H42B 106.3 . . ?
 N2 C42 C41 124.3(14) . . ?
 H42A C42 H42B 106.4 . . ?
 C41 C42 H42A 106.3 . . ?
 C41 C42 H42B 106.3 . . ?
 N3 C53 H53A 109.2 . . ?
 N3 C53 H53B 109.2 . . ?
 N3 C53 C54 111.9(9) . . ?
 H53A C53 H53B 107.9 . . ?
 C54 C53 H53A 109.2 . . ?
 C54 C53 H53B 109.2 . . ?
 C53 C54 H54C 109.2 . . ?
 C53 C54 H54D 109.2 . . ?
 C53 C54 H54A 107.5 . . ?
 C53 C54 H54B 107.5 . . ?
 H54C C54 H54D 107.9 . . ?
 H54A C54 H54B 107.0 . . ?
 C55 C54 C53 111.9(14) . . ?
 C55 C54 H54C 109.2 . . ?
 C55 C54 H54D 109.2 . . ?
 C56 C54 C53 119.3(16) . . ?
 C56 C54 H54A 107.5 . . ?
 C56 C54 H54B 107.5 . . ?
 C38 C37 H37A 110.2 . . ?
 C38 C37 H37B 110.2 . . ?
 C38 C37 C36 107.7(14) . . ?
 H37A C37 H37B 108.5 . . ?
 C36 C37 H37A 110.2 . . ?
 C36 C37 H37B 110.2 . . ?
 C27 C26 H26A 109.5 . . ?
 C27 C26 H26B 109.5 . . ?
 C27 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C4 C5 H5A 107.7 . . ?
 C4 C5 H5B 107.7 . . ?
 H5A C5 H5B 107.1 . . ?
 C6 C5 C4 118.4(16) . . ?
 C6 C5 H5A 107.7 . . ?
 C6 C5 H5B 107.7 . . ?
 C42 C41 H41A 107.2 . . ?
 C42 C41 H41B 107.2 . . ?
 C42 C41 H41C 109.3 . . ?
 C42 C41 H41D 109.3 . . ?
 H41A C41 H41B 106.8 . . ?
 H41C C41 H41D 108.0 . . ?
 C39 C41 C42 120.7(16) . . ?
 C39 C41 H41A 107.2 . . ?
 C39 C41 H41B 107.2 . . ?
 C40 C41 C42 111.6(18) . . ?
 C40 C41 H41C 109.3 . . ?
 C40 C41 H41D 109.3 . . ?
 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 . . ?
 C3 C2 H2A 109.4 . . ?
 C3 C2 H2B 109.4 . . ?
 C3 C2 C1 111.4(11) . . ?
 H2A C2 H2B 108.0 . . ?
 C1 C2 H2A 109.4 . . ?
 C1 C2 H2B 109.4 . . ?
 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 . . ?
 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 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C41 C39 H39A 109.5 . . ?
 C41 C39 H39B 109.5 . . ?
 C41 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C54 C56 H56A 109.5 . . ?
 C54 C56 H56B 109.5 . . ?
 C54 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 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 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 O5 C15 C14 -96.5(7) . . . . ?
 Pb1 O5 C15 C16 28.6(9) . . . . ?
 Pb2 Al4 O8 Al2 -153.5(3) 4 . . . ?
 Pb2 Al4 O8 Al3 26.08(19) 4 . . 4 ?
 Pb2 Al4 O12 Al5 162.8(2) 4 . . . ?
 Pb2 Al4 O12 Al8 -94.0(3) 4 . . 4 ?
 Pb2 Al4 O9 C21 173.8(6) 4 . . . ?
 Pb2 O13 C18 C19 -61.9(9) . . . . ?
 Pb2 O13 C18 C17 59.7(10) . . . . ?
 Pb2 O15 C24 C25 27.4(10) . . . . ?
 Pb2 O15 C24 C23 -98.1(10) . . . . ?
 Pb2 O9 C21 C22 -30.8(10) 4 . . . ?
 Pb2 O9 C21 C20 90.8(9) 4 . . . ?
 Pb2 O17 C29 O18 -44.4(18) . . . . ?
 Pb2 O17 C29 C30 132.6(11) . . . . ?
 Pb3 O24 C27 C28 -34.9(13) . . . . ?
 Pb3 O24 C27 C26 90.7(11) . . . . ?
 Al1 O5 C15 C14 69.5(8) . . . . ?
 Al1 O5 C15 C16 -165.3(6) . . . . ?
 Al2 O4 C13 O3 8.9(10) . . . . ?
 Al2 O4 C13 C10 -170.2(4) . . . . ?
 Al3 O13 C18 C19 130.5(7) . . . . ?
 Al3 O13 C18 C17 -107.9(9) . . . . ?
 Al4 Al3 O10 Al1 -65.3(4) 3 . . . ?
 Al4 Al3 O13 Pb2 40.85(18) 3 . . . ?
 Al4 Al3 O13 C18 -149.4(6) 3 . . . ?
 Al4 Al3 O11 Al2 139.1(3) 3 . . . ?
 Al4 Al3 O11 Al5 -42.2(2) 3 . . . ?
 Al4 O9 C21 C22 157.2(8) . . . . ?
 Al4 O9 C21 C20 -81.1(9) . . . . ?
 Al5 O15 C24 C25 -144.0(7) . . . . ?
 Al5 O15 C24 C23 90.6(10) . . . . ?
 S3 N3 C50 C51 -103.9(10) . . . . ?
 S3 N3 C53 C54 133.7(10) . . . . ?
 S3 C47 C48 C49 176.8(4) . . . . ?
 Al6 O18 C29 O17 27.8(11) . . . . ?
 Al6 O18 C29 C30 -149.5(5) . . . . ?
 Al8 Al4 O8 Al2 31.1(4) 4 . . . ?
 Al8 Al4 O8 Al3 -149.28(15) 4 . . 4 ?
 Al8 Al4 O12 Al5 -103.2(4) 4 . . . ?
 Al8 Al4 O9 Pb2 129.50(12) 4 . . 4 ?
 Al8 Al4 O9 C21 -56.7(5) 4 . . . ?
 Al8 Al5 O14 Pb2 106.70(19) 4 . . . ?
 Al8 Al5 O14 Al3 -147.52(14) 4 . . . ?
 Al8 Al5 O14 Al4 -44.0(5) 4 . . 3 ?
 Al8 Al5 O12 Al4 103.2(4) 4 . . . ?
 Al8 Al5 O16 Al6 178.6(5) 4 . . . ?
 Al8 Al5 O15 Pb2 -129.68(12) 4 . . . ?
 Al8 Al5 O15 C24 43.4(6) 4 . . . ?
 Al8 Al5 O11 Al2 -31.5(4) 4 . . . ?
 Al8 Al5 O11 Al3 149.82(15) 4 . . . ?
 Al8 O26 C43 O27 9.6(14) . . . . ?
 Al8 O26 C43 C44 -168.1(5) . . . . ?
 Al7 O24 C27 C28 161.3(8) . . . . ?
 Al7 O24 C27 C26 -73.1(13) . . . . ?
 S1 N1 C4 C5 108.8(11) . . . . ?
 S1 N1 C3 C2 -121.7(14) . . . . ?
 S1 C7 C12 C11 177.8(4) . . . . ?
 S1 C7 C8 C9 -177.9(4) . . . . ?
 S2 N2 C38 C37 -115.4(13) . . . . ?
 S2 N2 C42 C41 126.7(17) . . . . ?
 S2 C33 C32 C31 -178.9(5) . . . . ?
 O23 Al7 O21 Al6 -172.6(3) 3 . . . ?
 O23 Al7 O21 Al6 -172.6(3) 2 . . . ?
 O23 Al7 O21 Al6 -172.6(3) . . . . ?
 O23 Al7 O21 Al6 -172.6(3) 4 . . . ?
 O23 Al7 O21 Al7 18.3(2) 3 . . 3 ?
 O23 Al7 O21 Al7 18.3(2) . . . 3 ?
 O23 Al7 O21 Al7 18.3(2) 2 . . 3 ?
 O23 Al7 O21 Al7 18.3(2) 4 . . 3 ?
 O23 Al7 O24 Pb3 -0.15(18) 4 . . . ?
 O23 Al7 O24 Pb3 -0.15(18) 3 . . . ?
 O23 Al7 O24 Pb3 -0.15(18) 2 . . . ?
 O23 Al7 O24 Pb3 -0.15(18) . . . . ?
 O23 Al7 O24 C27 166.1(9) 2 . . . ?
 O23 Al7 O24 C27 166.1(9) . . . . ?
 O23 Al7 O24 C27 166.1(9) 3 . . . ?
 O23 Al7 O24 C27 166.1(9) 4 . . . ?
 O8 Al2 O4 C13 56.2(6) . . . . ?
 O8 Al2 O7 Al1 154.6(3) . . . . ?
 O8 Al2 O7 Al1 -31.6(3) . . . 4 ?
 O8 Al2 O11 Al3 -156.1(3) . . . . ?
 O8 Al2 O11 Al5 25.6(4) . . . . ?
 O8 Al3 O10 Al1 -62.0(3) 3 . . . ?
 O8 Al3 O13 Pb2 80.3(2) 3 . . . ?
 O8 Al3 O13 C18 -109.9(6) 3 . . . ?
 O8 Al3 O11 Al2 94.9(3) 3 . . . ?
 O8 Al3 O11 Al5 -86.5(3) 3 . . . ?
 O8 Al4 O12 Al5 41.9(4) . . . . ?
 O8 Al4 O12 Al8 145.1(2) . . . 4 ?
 O8 Al4 O9 Pb2 -83.3(2) . . . 4 ?
 O8 Al4 O9 C21 90.5(5) . . . . ?
 O6 Al1 O7 Al1 16.1(2) . . . 4 ?
 O6 Al1 O7 Al1 16.1(2) 2 . . 4 ?
 O6 Al1 O7 Al1 16.1(2) 4 . . 4 ?
 O6 Al1 O7 Al1 16.1(2) 3 . . 4 ?
 O6 Al1 O7 Al2 -169.0(3) 2 . . . ?
 O6 Al1 O7 Al2 -169.0(3) 3 . . . ?
 O6 Al1 O7 Al2 -169.0(3) . . . . ?
 O6 Al1 O7 Al2 -169.0(3) 4 . . . ?
 O6 Al1 O5 Pb1 0.09(15) . . . . ?
 O6 Al1 O5 Pb1 0.09(15) 3 . . . ?
 O6 Al1 O5 Pb1 0.09(15) 2 . . . ?
 O6 Al1 O5 Pb1 0.09(15) 4 . . . ?
 O6 Al1 O5 C15 -168.2(6) 2 . . . ?
 O6 Al1 O5 C15 -168.2(6) 3 . . . ?
 O6 Al1 O5 C15 -168.2(6) . . . . ?
 O6 Al1 O5 C15 -168.2(6) 4 . . . ?
 O4 Al2 O8 Al3 -87.3(3) . . . 4 ?
 O4 Al2 O8 Al4 92.2(3) . . . . ?
 O4 Al2 O7 Al1 89.4(3) . . . 4 ?
 O4 Al2 O7 Al1 -84.4(3) . . . . ?
 O4 Al2 O11 Al3 84.2(3) . . . . ?
 O4 Al2 O11 Al5 -94.1(3) . . . . ?
 O4 C13 C10 C11 -14.7(8) . . . . ?
 O4 C13 C10 C9 166.9(5) . . . . ?
 O14 Al3 O13 Pb2 -0.9(2) . . . . ?
 O14 Al3 O13 C18 168.9(7) . . . . ?
 O14 Al3 O11 Al2 170.8(3) . . . . ?
 O14 Al3 O11 Al5 -10.6(2) . . . . ?
 O14 Al4 O8 Al2 169.7(3) 4 . . . ?
 O14 Al4 O8 Al3 -10.7(2) 4 . . 4 ?
 O14 Al4 O12 Al5 -34.7(13) 4 . . . ?
 O14 Al4 O12 Al8 68.5(10) 4 . . 4 ?
 O14 Al4 O9 Pb2 -3.78(16) 4 . . 4 ?
 O14 Al4 O9 C21 170.0(5) 4 . . . ?
 O14 Al5 O12 Al4 35.8(14) . . . . ?
 O14 Al5 O12 Al8 -67.4(12) . . . 4 ?
 O14 Al5 O16 Al6 -0.7(4) . . . . ?
 O14 Al5 O16 Al8 -179.3(2) . . . 4 ?
 O14 Al5 O15 Pb2 3.38(17) . . . . ?
 O14 Al5 O15 C24 176.5(5) . . . . ?
 O14 Al5 O11 Al2 -170.7(3) . . . . ?
 O14 Al5 O11 Al3 10.6(2) . . . . ?
 O7 Al1 O7 Al1 91.1(3) 3 . . 4 ?
 O7 Al1 O7 Al2 -93.9(4) 3 . . . ?
 O7 Al1 O10 Al3 -62.8(3) . . . . ?
 O7 Al1 O10 Al3 63.2(3) 3 . . . ?
 O7 Al1 O5 Pb1 79.4(2) . . . . ?
 O7 Al1 O5 Pb1 -78.7(2) 3 . . . ?
 O7 Al1 O5 C15 -88.9(6) . . . . ?
 O7 Al1 O5 C15 113.0(6) 3 . . . ?
 O7 Al2 O8 Al3 33.6(4) . . . 4 ?
 O7 Al2 O8 Al4 -147.0(3) . . . . ?
 O7 Al2 O4 C13 -64.9(6) . . . . ?
 O7 Al2 O11 Al3 -34.1(4) . . . . ?
 O7 Al2 O11 Al5 147.6(3) . . . . ?
 O26 Al8 O25 Al4 -83.2(3) . . . 3 ?
 O26 Al8 O25 Al6 98.9(4) . . . . ?
 O26 C43 C44 C49 161.5(5) . . . . ?
 O26 C43 C44 C45 -17.7(9) . . . . ?
 O10 Al1 O7 Al1 -169.08(19) . . . 4 ?
 O10 Al1 O7 Al2 5.8(3) . . . . ?
 O10 Al1 O5 Pb1 -179.63(19) . . . . ?
 O10 Al1 O5 C15 12.1(6) . . . . ?
 O10 Al3 O13 Pb2 179.46(18) . . . . ?
 O10 Al3 O13 C18 -10.7(7) . . . . ?
 O10 Al3 O11 Al2 -2.4(3) . . . . ?
 O10 Al3 O11 Al5 176.2(2) . . . . ?
 O21 Al6 O16 Al5 146.4(3) . . . . ?
 O21 Al6 O16 Al8 -35.3(4) . . . 4 ?
 O21 Al6 O25 Al4 -144.8(3) . . . 3 ?
 O21 Al6 O25 Al8 32.4(4) . . . . ?
 O21 Al6 O18 C29 166.7(6) . . . . ?
 O21 Al7 O21 Al6 -95.8(4) 4 . . . ?
 O21 Al7 O21 Al7 95.1(3) 4 . . 3 ?
 O21 Al7 O22 Al8 60.4(4) 4 . . 4 ?
 O21 Al7 O22 Al8 -60.7(4) . . . 4 ?
 O21 Al7 O24 Pb3 78.7(3) . . . . ?
 O21 Al7 O24 Pb3 -78.8(3) 4 . . . ?
 O21 Al7 O24 C27 -115.1(9) . . . . ?
 O21 Al7 O24 C27 87.4(9) 4 . . . ?
 O12 Al4 O8 Al2 0.6(4) . . . . ?
 O12 Al4 O8 Al3 -179.8(2) . . . 4 ?
 O12 Al4 O9 Pb2 174.41(17) . . . 4 ?
 O12 Al4 O9 C21 -11.8(5) . . . . ?
 O12 Al5 O14 Pb2 165.3(10) . . . . ?
 O12 Al5 O14 Al3 -88.9(11) . . . . ?
 O12 Al5 O14 Al4 14.6(13) . . . 3 ?
 O12 Al5 O16 Al6 -172.1(4) . . . . ?
 O12 Al5 O16 Al8 9.2(2) . . . 4 ?
 O12 Al5 O15 Pb2 -174.68(17) . . . . ?
 O12 Al5 O15 C24 -1.6(6) . . . . ?
 O12 Al5 O11 Al2 -0.6(4) . . . . ?
 O12 Al5 O11 Al3 -179.2(2) . . . . ?
 O12 Al8 O26 C43 -179.6(7) 3 . . . ?
 O12 Al8 O25 Al4 8.2(2) 3 . . 3 ?
 O12 Al8 O25 Al6 -169.7(4) 3 . . . ?
 O13 Al3 O10 Al1 179.5(3) . . . . ?
 O13 Al3 O11 Al2 -104.5(3) . . . . ?
 O13 Al3 O11 Al5 74.1(3) . . . . ?
 O16 Al5 O14 Pb2 107.3(2) . . . . ?
 O16 Al5 O14 Al3 -146.9(2) . . . . ?
 O16 Al5 O14 Al4 -43.4(4) . . . 3 ?
 O16 Al5 O12 Al4 94.5(4) . . . . ?
 O16 Al5 O12 Al8 -8.7(2) . . . 4 ?
 O16 Al5 O15 Pb2 -86.7(2) . . . . ?
 O16 Al5 O15 C24 86.4(6) . . . . ?
 O16 Al5 O11 Al2 -87.7(4) . . . . ?
 O16 Al5 O11 Al3 93.7(3) . . . . ?
 O16 Al6 O21 Al7 34.9(4) . . . . ?
 O16 Al6 O21 Al7 -158.6(3) . . . 3 ?
 O16 Al6 O25 Al4 -21.9(5) . . . 3 ?
 O16 Al6 O25 Al8 155.2(3) . . . . ?
 O16 Al6 O18 C29 51.0(6) . . . . ?
 O16 Al8 O26 C43 96.2(7) 3 . . . ?
 O16 Al8 O25 Al4 85.5(3) 3 . . 3 ?
 O16 Al8 O25 Al6 -92.5(4) 3 . . . ?
 O15 Al5 O14 Pb2 -3.75(18) . . . . ?
 O15 Al5 O14 Al3 102.0(2) . . . . ?
 O15 Al5 O14 Al4 -154.5(4) . . . 3 ?
 O15 Al5 O12 Al4 -155.4(4) . . . . ?
 O15 Al5 O12 Al8 101.4(2) . . . 4 ?
 O15 Al5 O16 Al6 85.6(4) . . . . ?
 O15 Al5 O16 Al8 -93.0(3) . . . 4 ?
 O15 Al5 O11 Al2 107.0(3) . . . . ?
 O15 Al5 O11 Al3 -71.7(3) . . . . ?
 O11 Al2 O8 Al3 155.0(3) . . . 4 ?
 O11 Al2 O8 Al4 -25.5(4) . . . . ?
 O11 Al2 O4 C13 177.0(5) . . . . ?
 O11 Al2 O7 Al1 31.9(3) . . . . ?
 O11 Al2 O7 Al1 -154.3(3) . . . 4 ?
 O11 Al3 O10 Al1 61.2(3) . . . . ?
 O11 Al3 O13 Pb2 -81.3(2) . . . . ?
 O11 Al3 O13 C18 88.5(7) . . . . ?
 O11 Al5 O14 Pb2 -115.73(19) . . . . ?
 O11 Al5 O14 Al3 -9.95(19) . . . . ?
 O11 Al5 O14 Al4 93.6(4) . . . 3 ?
 O11 Al5 O12 Al4 -41.8(4) . . . . ?
 O11 Al5 O12 Al8 -145.0(2) . . . 4 ?
 O11 Al5 O16 Al6 -79.7(5) . . . . ?
 O11 Al5 O16 Al8 101.7(3) . . . 4 ?
 O11 Al5 O15 Pb2 82.5(2) . . . . ?
 O11 Al5 O15 C24 -104.4(5) . . . . ?
 O5 Al1 O7 Al1 -64.5(3) . . . 4 ?
 O5 Al1 O7 Al2 110.4(3) . . . . ?
 O5 Al1 O10 Al3 -179.8(3) . . . . ?
 O9 Al4 O8 Al2 -107.0(3) . . . . ?
 O9 Al4 O8 Al3 72.6(3) . . . 4 ?
 O9 Al4 O12 Al5 154.8(4) . . . . ?
 O9 Al4 O12 Al8 -102.0(2) . . . 4 ?
 O22 Al8 O26 C43 0.9(7) 3 . . . ?
 O22 Al8 O25 Al4 -178.2(2) 3 . . 3 ?
 O22 Al8 O25 Al6 3.8(4) 3 . . . ?
 O22 Al7 O21 Al6 2.2(3) . . . . ?
 O22 Al7 O21 Al7 -166.9(2) . . . 3 ?
 O22 Al7 O24 Pb3 -179.9(2) . . . . ?
 O22 Al7 O24 C27 -13.7(9) . . . . ?
 O25 Al4 O8 Al2 87.4(4) 4 . . . ?
 O25 Al4 O8 Al3 -93.0(3) 4 . . 4 ?
 O25 Al4 O12 Al5 -95.2(4) 4 . . . ?
 O25 Al4 O12 Al8 8.0(2) 4 . . 4 ?
 O25 Al4 O9 Pb2 86.3(2) 4 . . 4 ?
 O25 Al4 O9 C21 -99.9(5) 4 . . . ?
 O25 Al6 O21 Al7 -33.6(4) . . . 3 ?
 O25 Al6 O21 Al7 160.0(3) . . . . ?
 O25 Al6 O16 Al5 23.3(5) . . . . ?
 O25 Al6 O16 Al8 -158.4(3) . . . 4 ?
 O25 Al6 O18 C29 -74.2(6) . . . . ?
 O25 Al8 O26 C43 -94.7(7) . . . . ?
 O18 Al6 O21 Al7 -78.9(3) . . . . ?
 O18 Al6 O21 Al7 87.6(3) . . . 3 ?
 O18 Al6 O16 Al5 -101.8(4) . . . . ?
 O18 Al6 O16 Al8 76.4(4) . . . 4 ?
 O18 Al6 O25 Al4 99.8(4) . . . 3 ?
 O18 Al6 O25 Al8 -83.0(4) . . . . ?
 O18 C29 C30 C35 7.2(8) . . . . ?
 O18 C29 C30 C31 -173.2(5) . . . . ?
 O3 C13 C10 C11 166.1(5) . . . . ?
 O3 C13 C10 C9 -12.3(8) . . . . ?
 O24 Al7 O21 Al6 107.4(4) . . . . ?
 O24 Al7 O21 Al7 -61.7(3) . . . 3 ?
 O24 Al7 O22 Al8 179.6(4) . . . 4 ?
 O17 C29 C30 C35 -170.1(6) . . . . ?
 O17 C29 C30 C31 9.5(9) . . . . ?
 O29 S3 N3 C50 43.7(8) . . . . ?
 O29 S3 N3 C53 -171.1(7) . . . . ?
 O29 S3 C47 C46 -20.1(4) . . . . ?
 O29 S3 C47 C48 163.2(4) . . . . ?
 O2 S1 N1 C4 -25.8(9) . . . . ?
 O2 S1 N1 C3 -177.7(8) . . . . ?
 O2 S1 C7 C12 31.5(5) . . . . ?
 O2 S1 C7 C8 -150.7(4) . . . . ?
 O28 S3 N3 C50 173.4(7) . . . . ?
 O28 S3 N3 C53 -41.4(8) . . . . ?
 O28 S3 C47 C46 -150.8(4) . . . . ?
 O28 S3 C47 C48 32.4(4) . . . . ?
 C13 C10 C9 C8 178.5(5) . . . . ?
 O27 C43 C44 C49 -16.3(11) . . . . ?
 O27 C43 C44 C45 164.5(8) . . . . ?
 O1 S1 N1 C4 -157.0(8) . . . . ?
 O1 S1 N1 C3 51.1(9) . . . . ?
 O1 S1 C7 C12 161.0(5) . . . . ?
 O1 S1 C7 C8 -21.1(5) . . . . ?
 N3 S3 C47 C46 94.6(5) . . . . ?
 N3 S3 C47 C48 -82.2(5) . . . . ?
 N3 C50 C51 C52 -176.3(11) . . . . ?
 N3 C53 C54 C55 -64(2) . . . . ?
 N3 C53 C54 C56 -170(2) . . . . ?
 C43 C44 C45 C46 179.2(6) . . . . ?
 N1 S1 C7 C12 -84.2(5) . . . . ?
 N1 S1 C7 C8 93.7(5) . . . . ?
 N1 C4 C5 C6 -174.9(14) . . . . ?
 N1 C3 C2 C1 174.4(15) . . . . ?
 N5 C60 N4 C57 -174.7(15) . . . . ?
 C59 C60 N4 C57 0.0 . . . . ?
 C59 C63 C62 C61 -13(3) . . . . ?
 C60 N5 C61 C62 4(2) . . . . ?
 C60 C59 C58 C57 0.0 . . . . ?
 C60 C59 C63 C62 19(2) . . . . ?
 C60 N4 C57 C58 0.0 . . . . ?
 N4 C57 C58 C59 0.0 . . . . ?
 C58 C59 C60 N5 174.3(16) . . . . ?
 C58 C59 C60 N4 0.0 . . . . ?
 C58 C59 C63 C62 -176.7(15) . . . . ?
 C63 C59 C60 N5 -17.2(18) . . . . ?
 C63 C59 C60 N4 168.5(16) . . . . ?
 C63 C59 C58 C57 -165(2) . . . . ?
 C63 C62 C61 N5 0(3) . . . . ?
 C61 N5 C60 C59 5.3(18) . . . . ?
 C61 N5 C60 N4 178.8(11) . . . . ?
 C49 C44 C45 C46 0.0 . . . . ?
 C44 C49 C48 C47 0.0 . . . . ?
 C44 C45 C46 C47 0.0 . . . . ?
 C45 C46 C47 S3 -176.8(4) . . . . ?
 C45 C46 C47 C48 0.0 . . . . ?
 C46 C47 C48 C49 0.0 . . . . ?
 C47 S3 N3 C50 -71.1(7) . . . . ?
 C47 S3 N3 C53 74.1(8) . . . . ?
 C48 C49 C44 C43 -179.2(6) . . . . ?
 C48 C49 C44 C45 0.0 . . . . ?
 C50 N3 C53 C54 -81.4(14) . . . . ?
 N2 S2 C33 C34 -88.6(7) . . . . ?
 N2 S2 C33 C32 90.3(7) . . . . ?
 N2 C38 C37 C36 -176.8(15) . . . . ?
 N2 C42 C41 C39 -39(3) . . . . ?
 N2 C42 C41 C40 165(2) . . . . ?
 C7 S1 N1 C4 89.3(8) . . . . ?
 C7 S1 N1 C3 -62.6(9) . . . . ?
 C7 C12 C11 C10 0.0 . . . . ?
 C12 C7 C8 C9 0.0 . . . . ?
 C12 C11 C10 C13 -178.4(5) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C10 C9 C8 C7 0.0 . . . . ?
 C8 C7 C12 C11 0.0 . . . . ?
 C35 C34 C33 S2 179.0(5) . . . . ?
 C35 C34 C33 C32 0.0 . . . . ?
 C34 C35 C30 C29 179.6(6) . . . . ?
 C34 C35 C30 C31 0.0 . . . . ?
 C34 C33 C32 C31 0.0 . . . . ?
 C33 S2 N2 C38 -75.6(10) . . . . ?
 C33 S2 N2 C42 70.7(12) . . . . ?
 C33 C32 C31 C30 0.0 . . . . ?
 C32 C31 C30 C29 -179.6(6) . . . . ?
 C32 C31 C30 C35 0.0 . . . . ?
 C30 C35 C34 C33 0.0 . . . . ?
 C38 N2 C42 C41 -88(2) . . . . ?
 C4 N1 C3 C2 85.9(17) . . . . ?
 C3 N1 C4 C5 -99.6(12) . . . . ?
 C42 N2 C38 C37 98.4(15) . . . . ?
 C53 N3 C50 C51 110.7(11) . . . . ?
 O19 S2 N2 C38 37.2(11) . . . . ?
 O19 S2 N2 C42 -176.5(11) . . . . ?
 O19 S2 C33 C34 157.5(8) . . . . ?
 O19 S2 C33 C32 -23.6(9) . . . . ?
 O20 S2 N2 C38 168.3(10) . . . . ?
 O20 S2 N2 C42 -45.4(12) . . . . ?
 O20 S2 C33 C34 27.5(8) . . . . ?
 O20 S2 C33 C32 -153.6(7) . . . . ?

_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 0.250 0.250 0.877 665.1 118.9 ?
 2 -0.250 0.750 0.123 665.1 121.4 ?
 3 0.104 0.757 0.844 7.1 0.0 ?
 4 0.250 0.750 0.000 106.2 13.8 ?
 5 0.250 0.250 0.379 85.7 20.8 ?
 6 0.243 0.604 0.156 7.1 0.0 ?
 7 0.250 0.750 0.500 12.4 0.0 ?
 8 0.257 0.896 0.156 7.1 0.0 ?
 9 0.396 0.743 0.844 7.1 0.0 ?
 10 0.604 0.257 0.156 7.1 0.0 ?
 11 0.750 0.250 0.000 106.2 13.8 ?
 12 0.750 0.750 0.621 85.7 20.9 ?
 13 0.743 0.104 0.844 7.1 0.0 ?
 14 0.750 0.250 0.500 12.4 0.0 ?
 15 0.757 0.396 0.844 7.1 0.0 ?
 16 0.896 0.243 0.156 7.1 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  2.103
_oxdiff_exptl_absorpt_empirical_full_min  0.394
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G11
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb1       2.21 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_PLAT971_SAlOC-1@G11
;
PROBLEM:  Check Calcd Resid. Dens.  0.77Ang From Pb2             2.73 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