data_SAlOC-1@G13
_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 H368 Al32 N12 O110 Pb6 S12, 3(C12 H10 N2)'
_chemical_formula_sum              'C252 H398 Al32 N18 O110 Pb6 S12'
_chemical_formula_weight           7931.08
_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' 0.0150 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' 0.1760 0.1840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2650 7.1980
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2920 0.4240 '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                     29.8451(2)
_cell_length_b                     29.8451(2)
_cell_length_c                     19.8380(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17670.3(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      26201
_cell_measurement_temperature      100.00(14)
_cell_measurement_theta_max        59.8900
_cell_measurement_theta_min        1.9390
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.181
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    1.00000
_exptl_absorpt_correction_type     sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
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      1.491
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               8032
_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    0.0534
_diffrn_reflns_av_unetI/netI       0.0436
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         35
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         35
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              48320
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          52.038
_diffrn_reflns_theta_max           52.038
_diffrn_reflns_theta_min           1.936
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(14)
_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   -134.00 -87.64   0.38    0.15    --  -78.55 -99.00 -60.00  122
  2  ω    -42.00  -0.96   0.38    0.15    --  -78.55  38.00-180.00  108
  3  ω     36.00  61.46   0.38    0.04    --   -1.25  57.00-180.00   67
  4  ω      3.00  37.20   0.38    0.04    --   -1.25 -99.00-120.00   90
  5  ω      6.00  33.36   0.38    0.04    --   -1.25 -99.00   0.00   72
  6  ω      1.00  62.18   0.38    0.15    --   76.05 -38.00-150.00  161
  7  ω     54.00 130.00   0.38    0.15    --   76.05  61.00 -15.00  200
  8  ω     84.00 149.74   0.38    0.15    --   76.05 138.00-142.00  173
;
_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        0.0045685000
_diffrn_orient_matrix_UB_12        -0.0030902000
_diffrn_orient_matrix_UB_13        -0.0669917000
_diffrn_orient_matrix_UB_21        -0.0308309000
_diffrn_orient_matrix_UB_22        0.0321548000
_diffrn_orient_matrix_UB_23        -0.0080657000
_diffrn_orient_matrix_UB_31        0.0323008000
_diffrn_orient_matrix_UB_32        0.0311327000
_diffrn_orient_matrix_UB_33        0.0017265000
_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                  13356
_reflns_number_total               15016
_reflns_odcompleteness_completeness  99.87
_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 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction          'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           3.460
_refine_diff_density_min           -1.718
_refine_diff_density_rms           0.143
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       969
_refine_ls_number_reflns           15016
_refine_ls_number_restraints       343
_refine_ls_R_factor_all            0.0618
_refine_ls_R_factor_gt             0.0567
_refine_ls_restrained_S_all        1.070
_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)+(0.0987P)²+49.5748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1522
_refine_ls_wR_factor_ref           0.1562
_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
 N1-C3
 1.49 with sigma of 0.01
 N1-C4
 1.49 with sigma of 0.01
 N2-C36
 1.49 with sigma of 0.01
 N2-C37
 1.49 with sigma of 0.01
 N3-C53
 1.49 with sigma of 0.01
 N3-C52
 1.49 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
 C2-C3
 1.5 with sigma of 0.01
 C5-C4
 1.5 with sigma of 0.01
 C6-C5
 1.5 with sigma of 0.01
 C35-C36
 1.5 with sigma of 0.01
 C34-C35
 1.5 with sigma of 0.01
 C38-C37
 1.5 with sigma of 0.01
 C39-C38
 1.5 with sigma of 0.01
 C54-C53
 1.5 with sigma of 0.01
 C56-C54
 1.5 with sigma of 0.01
 C57-C54
 1.5 with sigma of 0.01
 C51-C52
 1.5 with sigma of 0.01
 C50-C51
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C6, C5, C39, C38, C37, C36, C35, C34, C50, C51, C52, C53, C54, C56, C57, C32,
 C31, C30, C62, C61, C60, C63, C64, C66, C65, C69, C68, C67
 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
 O20, O21, O28, O29, O2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N5, N4, 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
C6 \\sim C5 \\sim C39 \\sim C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C56 \\sim C57 \\sim C32 \\sim
C31 \\sim C30 \\sim C62 \\sim C61 \\sim C60 \\sim C63 \\sim C64 \\sim C66 \\sim
C65 \\sim C69 \\sim C68 \\sim C67: 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
O20 \\sim O21 \\sim O28 \\sim O29 \\sim O2 \\sim O1: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N5 \\sim N4 \\sim N3 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(S2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C59(0.75) H59(0.75) C58(0.75) H58(0.75) N4(0.75) C62(0.75)
 H62(0.75) C61(0.75) H61(0.75) C60(0.75) C63(0.75) H63(0.75) C64(0.75)
 H64(0.75) H54C(0.5) H54D(0.5) H54A(0.5) H54B(0.5) N5(0.75) C68(0.75) H68(0.75)
 C69(0.75) H69(0.75) C65(0.75) C66(0.75) H66(0.75) C67(0.75) H67(0.75) C56(0.5)
 H56A(0.5) H56B(0.5) H56C(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
6.a Riding coordinates:
 O7(H7)
6.b Ternary CH refined with riding coordinates:
 C19(H19), C15(H15), C22(H22), C25(H25), N3(H3), C41(H41)
6.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C36(H36A,H36B), C52(H52A,H52B),
 C37(H37A,H37B), C53(H53A,H53B), C5(H5A,H5B), C35(H35A,H35B), C54(H54C,H54D),
 C54(H54A,H54B), C38(H38A,H38B), C51(H51A,H51B)
6.d Aromatic/amide H refined with riding coordinates:
 O23(H23), C9(H9), C8(H8), C12(H12), C11(H11), C49(H49), C48(H48), C46(H46),
 C45(H45), C59(H59), C58(H58), C62(H62), C61(H61), C32(H32), C33(H33), C29(H29),
  C30(H30), C63(H63), C64(H64), C68(H68), C69(H69), C66(H66), C67(H67)
6.e Fitted hexagon refined as free rotating group:
 C9(C8,C7,C12,C11,C10), C49(C48,C47,C46,C45,C44), C59(C58,N4,C62,C61,C60),
 C32(C33,C28,C29,C30,C31), N5(C68,C69,C65,C66,C67)
6.f Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C14(H14A,H14B,
 H14C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C40(H40A,
 H40B,H40C), C20(H20A,H20B,H20C), C42(H42A,H42B,H42C), C1(H1A,H1B,H1C),
 C34(H34A,H34B,H34C), C6(H6A,H6B,H6C), C50(H50A,H50B,H50C), C39(H39A,H39B,H39C),
  C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_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
 Pb2 Pb 0.250000 0.250000 0.03354(2) 0.03132(12) Uani 1 4 d S T P . .
 Pb1 Pb 0.02210(2) 0.30849(2) 0.38505(2) 0.03470(10) Uani 1 1 d . . . . .
 Pb3 Pb 0.250000 0.250000 0.75826(2) 0.04235(14) Uani 1 4 d S T P . .
 Al4 Al 0.26647(5) 0.31511(5) 0.17027(7) 0.0264(3) Uani 1 1 d . . . . .
 Al3 Al 0.18668(5) 0.35562(5) 0.26041(8) 0.0267(3) Uani 1 1 d . . . . .
 Al2 Al 0.10799(5) 0.28559(5) 0.28864(8) 0.0271(3) Uani 1 1 d . . . . .
 Al1 Al 0.12727(5) 0.34373(5) 0.39614(8) 0.0296(3) Uani 1 1 d . . . . .
 Al8 Al 0.37628(5) 0.32516(5) 0.50365(8) 0.0334(4) Uani 1 1 d . . . . .
 Al6 Al 0.27992(6) 0.36797(5) 0.53029(8) 0.0334(4) Uani 1 1 d . . . . .
 Al5 Al 0.22582(5) 0.40275(5) 0.39579(8) 0.0302(3) Uani 1 1 d . . . . .
 S1 S 0.06340(6) 0.57031(5) 0.04839(9) 0.0502(4) Uani 1 1 d . . . . .
 Al7 Al 0.30718(6) 0.28421(6) 0.62159(8) 0.0373(4) Uani 1 1 d . . . . .
 S3 S 0.63941(7) 0.40846(6) 0.59821(12) 0.0660(6) Uani 1 1 d . . . . .
 O8 O 0.21157(11) 0.31503(11) 0.20722(17) 0.0270(7) Uani 1 1 d . . . . .
 O4 O 0.16168(12) 0.39923(12) 0.2117(2) 0.0359(9) Uani 1 1 d . . . . .
 O24 O 0.250000 0.250000 0.6456(3) 0.0336(16) Uani 1 4 d S T P . .
 O6 O 0.250000 0.250000 0.1478(3) 0.0314(16) Uani 1 4 d S T P . .
 O5 O 0.26820(12) 0.32323(12) 0.08214(18) 0.0317(8) Uani 1 1 d . . . . .
 O10 O 0.09495(11) 0.28929(12) 0.38257(17) 0.0285(8) Uani 1 1 d . . . . .
 O12 O 0.14605(11) 0.33065(12) 0.31001(18) 0.0290(8) Uani 1 1 d . . . . .
 S2 S 0.22169(12) 0.57539(18) 0.7942(2) 0.161(2) Uani 1 1 d . U . . .
 O27 O 0.42685(13) 0.35353(13) 0.5331(2) 0.0386(9) Uani 1 1 d . . . . .
 O7 O 0.28119(12) 0.37149(11) 0.20041(17) 0.0284(7) Uani 1 1 d . . . . .
 H7 H 0.300178 0.390041 0.174469 0.034 Uiso 1 1 d R U . . .
 O22 O 0.26781(13) 0.32173(13) 0.5830(2) 0.0359(8) Uani 1 1 d . . . . .
 O16 O 0.23292(13) 0.38062(13) 0.4819(2) 0.0358(8) Uani 1 1 d . . . . .
 O14 O 0.16678(12) 0.38941(12) 0.4116(2) 0.0327(8) Uani 1 1 d . . . . .
 O3 O 0.11148(14) 0.36186(13) 0.1490(2) 0.0419(9) Uani 1 1 d . . . . .
 O18 O 0.22810(12) 0.38020(11) 0.30920(18) 0.0290(8) Uani 1 1 d . . . . .
 O17 O 0.32711(12) 0.35695(13) 0.48181(19) 0.0337(8) Uani 1 1 d . . . . .
 O11 O 0.07417(13) 0.37151(13) 0.39459(19) 0.0343(9) Uani 1 1 d . . . . .
 O9 O 0.05149(12) 0.30031(12) 0.27104(19) 0.0331(8) Uani 1 1 d . . . . .
 O23 O 0.35682(14) 0.31395(13) 0.5919(2) 0.0383(9) Uani 1 1 d . . . . .
 H23 H 0.375648 0.325503 0.626333 0.046 Uiso 1 1 calc R U . . .
 O25 O 0.31396(15) 0.28933(15) 0.7104(2) 0.0461(10) Uani 1 1 d . . . . .
 O15 O 0.22717(14) 0.46270(13) 0.3936(2) 0.0368(9) Uani 1 1 d . . . . .
 O19 O 0.28759(16) 0.41349(14) 0.5871(2) 0.0464(10) Uani 1 1 d . . . . .
 O13 O 0.30115(17) 0.47063(16) 0.5191(3) 0.0545(12) Uani 1 1 d . . . . .
 O1 O 0.01751(17) 0.56396(16) 0.0290(3) 0.0588(12) Uani 1 1 d . . . . .
 C13 C 0.12858(19) 0.39667(19) 0.1687(3) 0.0358(12) Uani 1 1 d . . . . .
 O2 O 0.0748(2) 0.60628(16) 0.0922(3) 0.0641(14) Uani 1 1 d . . . . .
 O26 O 0.42312(17) 0.3583(2) 0.6459(2) 0.0648(14) Uani 1 1 d . . . . .
 O29 O 0.64918(17) 0.43635(17) 0.5423(3) 0.0672(15) Uani 1 1 d . . . . .
 C19 C 0.02562(18) 0.2980(2) 0.2106(3) 0.0372(13) Uani 1 1 d . . . . .
 H19 H 0.046296 0.292516 0.171794 0.045 Uiso 1 1 calc R U . . .
 O28 O 0.6514(2) 0.4230(2) 0.6645(4) 0.091(2) Uani 1 1 d . . . . .
 C43 C 0.4434(2) 0.3615(2) 0.5929(3) 0.0422(14) Uani 1 1 d . . . . .
 C27 C 0.2885(2) 0.4559(2) 0.5718(3) 0.0451(15) Uani 1 1 d . . . . .
 C9 C 0.07382(13) 0.44071(10) 0.1023(2) 0.0471(15) Uani 1 1 d G . . . .
 H9 H 0.058385 0.413476 0.093606 0.057 Uiso 1 1 calc R U . . .
 C8 C 0.05834(12) 0.48061(13) 0.0747(2) 0.0487(16) Uani 1 1 d G . . . .
 H8 H 0.032329 0.480656 0.047106 0.058 Uiso 1 1 calc R U . . .
 C7 C 0.08092(14) 0.52045(10) 0.0875(2) 0.0468(15) Uani 1 1 d G . . . .
 C12 C 0.11898(14) 0.52038(10) 0.1279(3) 0.0581(19) Uani 1 1 d G . . . .
 H12 H 0.134416 0.547614 0.136576 0.070 Uiso 1 1 calc R U . . .
 C11 C 0.13446(12) 0.48048(12) 0.1555(2) 0.0534(17) Uani 1 1 d G . . . .
 H11 H 0.160472 0.480435 0.183077 0.064 Uiso 1 1 calc R U . . .
 C10 C 0.11188(13) 0.44064(10) 0.1427(2) 0.0372(13) Uani 1 1 d G . . . .
 N1 N 0.0923(2) 0.57609(19) -0.0190(3) 0.0643(17) Uani 1 1 d D . . . .
 C15 C 0.2692(2) 0.36519(19) 0.0466(3) 0.0400(13) Uani 1 1 d . . . . .
 H15 H 0.294584 0.383672 0.064207 0.048 Uiso 1 1 calc R U . . .
 C22 C 0.0654(2) 0.4186(2) 0.3963(3) 0.0432(15) Uani 1 1 d . . . . .
 H22 H 0.094141 0.434912 0.404661 0.052 Uiso 1 1 calc R U . . .
 C25 C 0.1918(2) 0.4937(2) 0.4070(4) 0.0460(15) Uani 1 1 d . . . . .
 H25 H 0.172636 0.480880 0.443506 0.055 Uiso 1 1 calc R U . . .
 C24 C 0.1634(3) 0.5004(3) 0.3465(4) 0.068(2) Uani 1 1 d . . . . .
 H24A H 0.181270 0.514112 0.310526 0.102 Uiso 1 1 calc R U . . .
 H24B H 0.138225 0.520078 0.357785 0.102 Uiso 1 1 calc R U . . .
 H24C H 0.151917 0.471368 0.331078 0.102 Uiso 1 1 calc R U . . .
 C16 C 0.2773(3) 0.3552(2) -0.0270(3) 0.0534(17) Uani 1 1 d . . . . .
 H16A H 0.305345 0.338415 -0.031858 0.080 Uiso 1 1 calc R U . . .
 H16B H 0.279521 0.383442 -0.052092 0.080 Uiso 1 1 calc R U . . .
 H16C H 0.252427 0.337425 -0.044791 0.080 Uiso 1 1 calc R U . . .
 C21 C 0.0468(3) 0.4327(3) 0.3291(5) 0.079(3) Uani 1 1 d . . . . .
 H21A H 0.019484 0.415598 0.319487 0.118 Uiso 1 1 calc R U . . .
 H21B H 0.069023 0.426961 0.293779 0.118 Uiso 1 1 calc R U . . .
 H21C H 0.039688 0.464753 0.330210 0.118 Uiso 1 1 calc R U . . .
 C14 C 0.2259(3) 0.3903(3) 0.0575(4) 0.0578(18) Uani 1 1 d . . . . .
 H14A H 0.200635 0.371478 0.043454 0.087 Uiso 1 1 calc R U . . .
 H14B H 0.226111 0.417910 0.030838 0.087 Uiso 1 1 calc R U . . .
 H14C H 0.222758 0.397740 0.105413 0.087 Uiso 1 1 calc R U . . .
 C49 C 0.51510(14) 0.37277(16) 0.65384(17) 0.0553(18) Uani 1 1 d G . . . .
 H49 H 0.500544 0.362804 0.693699 0.066 Uiso 1 1 calc R U . . .
 C48 C 0.56032(14) 0.38390(16) 0.65542(19) 0.0601(19) Uani 1 1 d G . . . .
 H48 H 0.576655 0.381546 0.696368 0.072 Uiso 1 1 calc R U . . .
 C47 C 0.58162(10) 0.39848(15) 0.5971(2) 0.0539(18) Uani 1 1 d G . . . .
 C46 C 0.55771(13) 0.40192(15) 0.53720(18) 0.0500(16) Uani 1 1 d G . . . .
 H46 H 0.572270 0.411884 0.497337 0.060 Uiso 1 1 calc R U . . .
 C45 C 0.51250(12) 0.39079(15) 0.53561(17) 0.0449(15) Uani 1 1 d G . . . .
 H45 H 0.496159 0.393142 0.494666 0.054 Uiso 1 1 calc R U . . .
 C44 C 0.49120(10) 0.37621(15) 0.5939(2) 0.0454(15) Uani 1 1 d G . . . .
 N3 N 0.6635(3) 0.3611(3) 0.5845(5) 0.095(3) Uani 1 1 d D U . . .
 H3 H 0.695548 0.370784 0.584370 0.114 Uiso 1 1 calc R U . . .
 C41 C 0.3401(3) 0.3204(3) 0.7492(4) 0.0613(19) Uani 1 1 d . . . . .
 H41 H 0.371677 0.319919 0.732243 0.074 Uiso 1 1 calc R U . . .
 N2 N 0.2636(3) 0.5808(3) 0.8445(5) 0.107(3) Uani 1 1 d D U . . .
 C17 C 0.0014(3) 0.3406(3) 0.1988(4) 0.067(2) Uani 1 1 d . . . . .
 H17A H -0.015796 0.338408 0.156863 0.101 Uiso 1 1 calc R U . . .
 H17B H 0.023043 0.365187 0.195210 0.101 Uiso 1 1 calc R U . . .
 H17C H -0.018991 0.346343 0.236500 0.101 Uiso 1 1 calc R U . . .
 C26 C 0.2115(3) 0.5370(3) 0.4323(6) 0.080(3) Uani 1 1 d . . . . .
 H26A H 0.229532 0.531075 0.472609 0.120 Uiso 1 1 calc R U . . .
 H26B H 0.187236 0.557798 0.443585 0.120 Uiso 1 1 calc R U . . .
 H26C H 0.230454 0.550162 0.397235 0.120 Uiso 1 1 calc R U . . .
 C23 C 0.0334(3) 0.4273(3) 0.4548(5) 0.072(2) Uani 1 1 d . . . . .
 H23A H 0.023142 0.458507 0.453155 0.108 Uiso 1 1 calc R U . . .
 H23B H 0.048868 0.421849 0.497521 0.108 Uiso 1 1 calc R U . . .
 H23C H 0.007502 0.407234 0.451137 0.108 Uiso 1 1 calc R U . . .
 C40 C 0.3220(4) 0.3670(3) 0.7417(5) 0.081(3) Uani 1 1 d . . . . .
 H40A H 0.290673 0.367723 0.756640 0.122 Uiso 1 1 calc R U . . .
 H40B H 0.323639 0.376117 0.694282 0.122 Uiso 1 1 calc R U . . .
 H40C H 0.339707 0.387745 0.769230 0.122 Uiso 1 1 calc R U . . .
 C20 C -0.0064(3) 0.2588(3) 0.2164(5) 0.082(3) Uani 1 1 d . . . . .
 H20A H -0.030409 0.266360 0.248106 0.123 Uiso 1 1 calc R U . . .
 H20B H 0.009873 0.232464 0.232786 0.123 Uiso 1 1 calc R U . . .
 H20C H -0.019313 0.252319 0.172061 0.123 Uiso 1 1 calc R U . . .
 C42 C 0.3399(3) 0.3051(4) 0.8224(4) 0.082(3) Uani 1 1 d . . . . .
 H42A H 0.354226 0.327873 0.850613 0.123 Uiso 1 1 calc R U . . .
 H42B H 0.356407 0.276791 0.826305 0.123 Uiso 1 1 calc R U . . .
 H42C H 0.308918 0.300597 0.837292 0.123 Uiso 1 1 calc R U . . .
 C4 C 0.1378(3) 0.5955(3) -0.0165(6) 0.090(3) Uani 1 1 d D . . . .
 H4A H 0.159803 0.573113 -0.032433 0.108 Uiso 1 1 calc R U . . .
 H4B H 0.145312 0.603337 0.030678 0.108 Uiso 1 1 calc R U . . .
 C3 C 0.0828(3) 0.5461(3) -0.0768(4) 0.072(2) Uani 1 1 d D . . . .
 H3A H 0.065464 0.519973 -0.060624 0.086 Uiso 1 1 calc R U . . .
 H3B H 0.111544 0.534822 -0.095171 0.086 Uiso 1 1 calc R U . . .
 C2 C 0.0573(4) 0.5685(3) -0.1322(4) 0.087(3) Uani 1 1 d D . . . .
 H2A H 0.075847 0.592698 -0.151867 0.104 Uiso 1 1 calc R U . . .
 H2B H 0.029870 0.582378 -0.113276 0.104 Uiso 1 1 calc R U . . .
 C59 C 0.6041(3) 0.50838(18) 0.3558(4) 0.072(3) Uani 0.75 1 d G . P . .
 H59 H 0.606421 0.537990 0.372992 0.086 Uiso 0.75 1 calc R U P . .
 C58 C 0.6104(3) 0.4719(2) 0.3983(3) 0.069(3) Uani 0.75 1 d G . P . .
 H58 H 0.617043 0.476607 0.444618 0.082 Uiso 0.75 1 calc R U P . .
 N4 N 0.6070(3) 0.42859(19) 0.3731(3) 0.076(3) Uani 0.75 1 d G . P . .
 C62 C 0.5973(3) 0.4217(2) 0.3054(4) 0.097(3) Uani 0.75 1 d G U P . .
 H62 H 0.595002 0.392120 0.288142 0.116 Uiso 0.75 1 calc R U P . .
 C61 C 0.5910(3) 0.4582(3) 0.2628(3) 0.097(3) Uani 0.75 1 d G U P . .
 H61 H 0.584380 0.453501 0.216515 0.116 Uiso 0.75 1 calc R U P . .
 C60 C 0.5944(3) 0.5015(3) 0.2880(3) 0.087(3) Uani 0.75 1 d G U P . .
 C36 C 0.3008(5) 0.6092(4) 0.8196(7) 0.130(4) Uani 1 1 d D U . . .
 H36A H 0.295914 0.615654 0.771166 0.156 Uiso 1 1 calc R U . . .
 H36B H 0.329259 0.592356 0.823630 0.156 Uiso 1 1 calc R U . . .
 C52 C 0.6596(4) 0.3432(5) 0.5145(7) 0.138(4) Uani 1 1 d D U . . .
 H52A H 0.635667 0.359823 0.490564 0.165 Uiso 1 1 calc R U . . .
 H52B H 0.650494 0.311365 0.516689 0.165 Uiso 1 1 calc R U . . .
 C37 C 0.2772(6) 0.5416(5) 0.8853(7) 0.147(5) Uani 1 1 d D U . . .
 H37A H 0.307157 0.532064 0.869428 0.176 Uiso 1 1 calc R U . . .
 H37B H 0.256166 0.516854 0.874741 0.176 Uiso 1 1 calc R U . . .
 C32 C 0.2354(2) 0.4948(2) 0.7335(3) 0.106(3) Uani 1 1 d G U . . .
 H32 H 0.221772 0.482244 0.772446 0.127 Uiso 1 1 calc R U . . .
 C33 C 0.2516(2) 0.46695(16) 0.6829(3) 0.076(3) Uani 1 1 d G . . . .
 H33 H 0.248978 0.435351 0.687234 0.092 Uiso 1 1 calc R U . . .
 C28 C 0.27150(18) 0.48532(15) 0.6259(2) 0.0573(19) Uani 1 1 d G . . . .
 C29 C 0.2753(2) 0.53155(16) 0.6196(3) 0.074(3) Uani 1 1 d G . . . .
 H29 H 0.288899 0.544102 0.580627 0.089 Uiso 1 1 calc R U . . .
 C30 C 0.2591(2) 0.55940(14) 0.6702(3) 0.100(3) Uani 1 1 d G U . . .
 H30 H 0.261694 0.590996 0.665839 0.120 Uiso 1 1 calc R U . . .
 C31 C 0.2392(2) 0.5410(2) 0.7272(3) 0.107(3) Uani 1 1 d G U . . .
 C63 C 0.5865(4) 0.5464(5) 0.2469(7) 0.086(3) Uani 0.75 1 d . U P . .
 H63 H 0.581265 0.573318 0.271239 0.104 Uiso 0.75 1 calc R U P . .
 C53 C 0.6644(3) 0.3285(4) 0.6410(7) 0.123(4) Uani 1 1 d D U . . .
 H53A H 0.645816 0.302280 0.628591 0.147 Uiso 1 1 calc R U . . .
 H53B H 0.650578 0.342587 0.681111 0.147 Uiso 1 1 calc R U . . .
 C1 C 0.0443(5) 0.5361(4) -0.1867(5) 0.122(5) Uani 1 1 d D . . . .
 H1A H 0.023714 0.550695 -0.218235 0.183 Uiso 1 1 calc R U . . .
 H1B H 0.029604 0.509970 -0.166511 0.183 Uiso 1 1 calc R U . . .
 H1C H 0.071248 0.526357 -0.210951 0.183 Uiso 1 1 calc R U . . .
 C64 C 0.5869(5) 0.5479(5) 0.1867(8) 0.093(3) Uani 0.75 1 d . U P . .
 H64 H 0.591631 0.520561 0.163262 0.112 Uiso 0.75 1 calc R U P . .
 C5 C 0.1406(6) 0.6369(5) -0.0599(9) 0.168(6) Uani 1 1 d D U . . .
 H5A H 0.134785 0.628706 -0.107422 0.202 Uiso 1 1 calc R U . . .
 H5B H 0.117244 0.658500 -0.045692 0.202 Uiso 1 1 calc R U . . .
 C35 C 0.3053(5) 0.6526(5) 0.8568(8) 0.143(4) Uani 1 1 d D U . . .
 H35A H 0.309204 0.646441 0.905478 0.171 Uiso 1 1 calc R U . . .
 H35B H 0.277415 0.670266 0.851205 0.171 Uiso 1 1 calc R U . . .
 C54 C 0.7102(4) 0.3124(5) 0.6595(9) 0.136(4) Uani 1 1 d D U . . .
 H54C H 0.707221 0.291647 0.698184 0.164 Uiso 0.5 1 calc R U P A 2
 H54D H 0.722098 0.294840 0.621161 0.164 Uiso 0.5 1 calc R U P A 2
 H54A H 0.730085 0.338919 0.662147 0.164 Uiso 0.5 1 calc R U P B 1
 H54B H 0.721318 0.293525 0.622057 0.164 Uiso 0.5 1 calc R U P B 1
 C38 C 0.2793(7) 0.5458(6) 0.9603(7) 0.165(5) Uani 1 1 d D U . . .
 H38A H 0.248817 0.551015 0.978223 0.198 Uiso 1 1 calc R U . . .
 H38B H 0.297995 0.572094 0.972274 0.198 Uiso 1 1 calc R U . . .
 N5 N 0.5641(4) 0.6617(4) 0.0622(5) 0.133(5) Uani 0.75 1 d G U P . .
 C68 C 0.5869(4) 0.6246(4) 0.0373(4) 0.119(4) Uani 0.75 1 d G U P . .
 H68 H 0.596789 0.624223 -0.008167 0.143 Uiso 0.75 1 calc R U P . .
 C69 C 0.5951(4) 0.5881(3) 0.0790(5) 0.116(3) Uani 0.75 1 d G U P . .
 H69 H 0.610646 0.562749 0.062016 0.139 Uiso 0.75 1 calc R U P . .
 C65 C 0.5806(3) 0.5887(3) 0.1456(5) 0.095(3) Uani 0.75 1 d G U P . .
 C66 C 0.5578(3) 0.6258(4) 0.1704(4) 0.104(3) Uani 0.75 1 d G U P . .
 H66 H 0.547849 0.626236 0.215940 0.124 Uiso 0.75 1 calc R U P . .
 C67 C 0.5496(3) 0.6623(3) 0.1288(6) 0.118(4) Uani 0.75 1 d G U P . .
 H67 H 0.533993 0.687710 0.145758 0.141 Uiso 0.75 1 calc R U P . .
 O20 O 0.2123(4) 0.6179(5) 0.7681(6) 0.208(6) Uani 1 1 d . U . . .
 O21 O 0.1867(3) 0.5493(6) 0.8309(7) 0.206(6) Uani 1 1 d . U . . .
 C51 C 0.7023(5) 0.3468(6) 0.4744(8) 0.157(4) Uani 1 1 d D U . . .
 H51A H 0.712643 0.378267 0.473348 0.188 Uiso 1 1 calc R U . . .
 H51B H 0.725998 0.328311 0.495624 0.188 Uiso 1 1 calc R U . . .
 C34 C 0.3441(6) 0.6793(6) 0.8318(10) 0.168(6) Uani 1 1 d D U . . .
 H34A H 0.345696 0.677099 0.782595 0.252 Uiso 1 1 calc R U . . .
 H34B H 0.371825 0.667597 0.851574 0.252 Uiso 1 1 calc R U . . .
 H34C H 0.340289 0.710737 0.844889 0.252 Uiso 1 1 calc R U . . .
 C6 C 0.1856(6) 0.6587(7) -0.0548(11) 0.200(7) Uani 1 1 d D U . . .
 H6A H 0.188470 0.681553 -0.090065 0.299 Uiso 1 1 calc R U . . .
 H6B H 0.209042 0.636095 -0.060522 0.299 Uiso 1 1 calc R U . . .
 H6C H 0.188691 0.672887 -0.010456 0.299 Uiso 1 1 calc R U . . .
 C50 C 0.6935(7) 0.3305(7) 0.4040(9) 0.179(6) Uani 1 1 d D U . . .
 H50A H 0.669825 0.348754 0.383463 0.269 Uiso 1 1 calc R U . . .
 H50B H 0.683946 0.299115 0.405357 0.269 Uiso 1 1 calc R U . . .
 H50C H 0.720939 0.333101 0.377143 0.269 Uiso 1 1 calc R U . . .
 C39 C 0.2987(7) 0.5046(7) 0.9925(12) 0.203(7) Uani 1 1 d D U . . .
 H39A H 0.316535 0.488141 0.959261 0.304 Uiso 1 1 calc R U . . .
 H39B H 0.274390 0.485484 1.008975 0.304 Uiso 1 1 calc R U . . .
 H39C H 0.317919 0.513365 1.030417 0.304 Uiso 1 1 calc R U . . .
 C56 C 0.7443(9) 0.3471(8) 0.6777(18) 0.144(7) Uani 0.5 1 d D U P C 2
 H56A H 0.749749 0.366552 0.638715 0.216 Uiso 0.5 1 calc R U P C 2
 H56B H 0.772294 0.332389 0.690828 0.216 Uiso 0.5 1 calc R U P C 2
 H56C H 0.733117 0.365164 0.715378 0.216 Uiso 0.5 1 calc R U P C 2
 C57 C 0.7158(10) 0.2861(10) 0.7243(12) 0.147(8) Uani 0.5 1 d D U P C 1
 H57A H 0.744752 0.270563 0.723756 0.220 Uiso 0.5 1 calc R U P C 1
 H57B H 0.691610 0.264026 0.728123 0.220 Uiso 0.5 1 calc R U P C 1
 H57C H 0.714686 0.306585 0.762805 0.220 Uiso 0.5 1 calc R U P C 1


_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
 Pb2 O6 2.268(7) 4 ?
 Pb2 O6 2.268(7) 3 ?
 Pb2 O6 2.268(7) . ?
 Pb2 O6 2.268(7) 2 ?
 Pb2 O5 2.450(4) 4 ?
 Pb2 O5 2.450(4) 3 ?
 Pb2 O5 2.450(4) . ?
 Pb2 O5 2.450(4) 2 ?
 Pb1 O10 2.249(3) . ?
 Pb1 O11 2.447(4) . ?
 Pb1 O9 2.438(4) . ?
 Pb1 O15 2.475(4) 3 ?
 Pb1 O13 2.678(5) 3 ?
 Pb3 O24 2.235(7) . ?
 Pb3 O25 2.433(4) 4 ?
 Pb3 O25 2.433(4) . ?
 Pb3 O25 2.433(4) 2 ?
 Pb3 O25 2.433(4) 3 ?
 Al4 O8 1.795(4) . ?
 Al4 O8 1.809(4) 4 ?
 Al4 O6 2.053(2) 3 ?
 Al4 O6 2.053(2) 2 ?
 Al4 O6 2.053(2) . ?
 Al4 O6 2.053(2) 4 ?
 Al4 O5 1.766(4) . ?
 Al4 O7 1.839(4) . ?
 Al3 O8 1.770(4) . ?
 Al3 O4 1.784(4) . ?
 Al3 O12 1.730(4) . ?
 Al3 O18 1.733(4) . ?
 Al2 Al5 2.793(2) 3 ?
 Al2 O10 1.907(4) . ?
 Al2 O12 1.811(4) . ?
 Al2 O7 1.859(4) 3 ?
 Al2 O18 1.798(4) 3 ?
 Al2 O9 1.777(4) . ?
 Al1 Al8 2.740(2) 3 ?
 Al1 O10 1.908(4) . ?
 Al1 O12 1.840(4) . ?
 Al1 O14 1.829(4) . ?
 Al1 O17 1.832(4) 3 ?
 Al1 O11 1.789(4) . ?
 Al8 Al5 2.742(2) 4 ?
 Al8 O27 1.827(4) . ?
 Al8 O16 1.791(4) 4 ?
 Al8 O14 1.883(4) 4 ?
 Al8 O17 1.800(4) . ?
 Al8 O23 1.874(4) . ?
 Al6 O22 1.768(4) . ?
 Al6 O16 1.741(4) . ?
 Al6 O17 1.737(4) . ?
 Al6 O19 1.780(4) . ?
 Al5 O10 1.914(4) 4 ?
 Al5 O16 1.844(4) . ?
 Al5 O14 1.833(4) . ?
 Al5 O18 1.846(4) . ?
 Al5 O15 1.790(4) . ?
 S1 O1 1.435(5) . ?
 S1 O2 1.423(5) . ?
 S1 C7 1.757(3) . ?
 S1 N1 1.601(7) . ?
 Al7 O24 2.045(2) . ?
 Al7 O22 1.795(4) . ?
 Al7 O22 1.785(4) 4 ?
 Al7 O23 1.825(4) . ?
 Al7 O25 1.781(4) . ?
 S3 O29 1.416(6) . ?
 S3 O28 1.430(7) . ?
 S3 C47 1.751(3) . ?
 S3 N3 1.608(9) . ?
 O4 C13 1.308(7) . ?
 O6 O6 0.000(14) 2 ?
 O6 O6 0.000(14) 4 ?
 O6 O6 0.000(14) 3 ?
 O5 C15 1.438(7) . ?
 S2 N2 1.608(9) . ?
 S2 C31 1.759(4) . ?
 S2 O20 1.399(15) . ?
 S2 O21 1.492(16) . ?
 O27 C43 1.306(7) . ?
 O7 H7 0.9447 . ?
 O3 C13 1.222(7) . ?
 O11 C22 1.428(7) . ?
 O9 C19 1.428(7) . ?
 O23 H23 0.9500 . ?
 O25 C41 1.437(8) . ?
 O15 C25 1.428(7) . ?
 O19 C27 1.301(8) . ?
 O13 C27 1.195(8) . ?
 C13 C10 1.496(6) . ?
 O26 C43 1.217(8) . ?
 C19 H19 1.0000 . ?
 C19 C17 1.480(9) . ?
 C19 C20 1.515(10) . ?
 C43 C44 1.492(7) . ?
 C27 C28 1.477(7) . ?
 C9 H9 0.9500 . ?
 C9 C8 1.3900 . ?
 C9 C10 1.3900 . ?
 C8 H8 0.9500 . ?
 C8 C7 1.3900 . ?
 C7 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 N1 C4 1.477(8) . ?
 N1 C3 1.482(7) . ?
 C15 H15 1.0000 . ?
 C15 C16 1.509(9) . ?
 C15 C14 1.510(9) . ?
 C22 H22 1.0000 . ?
 C22 C21 1.505(10) . ?
 C22 C23 1.526(10) . ?
 C25 H25 1.0000 . ?
 C25 C24 1.484(11) . ?
 C25 C26 1.504(10) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C49 H49 0.9500 . ?
 C49 C48 1.3900 . ?
 C49 C44 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C47 1.3900 . ?
 C47 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.3900 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.3900 . ?
 N3 H3 1.0000 . ?
 N3 C52 1.494(9) . ?
 N3 C53 1.484(9) . ?
 C41 H41 1.0000 . ?
 C41 C40 1.500(12) . ?
 C41 C42 1.522(11) . ?
 N2 C36 1.483(9) . ?
 N2 C37 1.479(9) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.509(9) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.495(7) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C1 1.503(9) . ?
 C59 H59 0.9500 . ?
 C59 C58 1.3900 . ?
 C59 C60 1.3900 . ?
 C58 H58 0.9500 . ?
 C58 N4 1.3900 . ?
 N4 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C62 C61 1.3900 . ?
 C61 H61 0.9500 . ?
 C61 C60 1.3900 . ?
 C60 C63 1.586(16) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C35 1.497(9) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C51 1.506(9) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.496(9) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.3900 . ?
 C32 C31 1.3900 . ?
 C33 H33 0.9500 . ?
 C33 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 C29 C30 1.3900 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.3900 . ?
 C63 H63 0.9500 . ?
 C63 C64 1.196(18) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.495(9) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C64 H64 0.9500 . ?
 C64 C65 1.477(16) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.495(10) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C34 1.491(9) . ?
 C54 H54C 0.9900 . ?
 C54 H54D 0.9900 . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C56 1.495(10) . ?
 C54 C57 1.515(10) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.502(10) . ?
 N5 C68 1.3900 . ?
 N5 C67 1.3900 . ?
 C68 H68 0.9500 . ?
 C68 C69 1.3900 . ?
 C69 H69 0.9500 . ?
 C69 C65 1.3900 . ?
 C65 C66 1.3900 . ?
 C66 H66 0.9500 . ?
 C66 C67 1.3900 . ?
 C67 H67 0.9500 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C50 1.502(10) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 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 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 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 Pb2 O6 0.0 4 . ?
 O6 Pb2 O6 0.0 . 2 ?
 O6 Pb2 O6 0.0 4 2 ?
 O6 Pb2 O6 0.0 4 3 ?
 O6 Pb2 O6 0.0 . 3 ?
 O6 Pb2 O6 0.0 3 2 ?
 O6 Pb2 O5 66.82(8) 3 2 ?
 O6 Pb2 O5 66.82(8) 2 . ?
 O6 Pb2 O5 66.82(8) . . ?
 O6 Pb2 O5 66.82(8) 4 3 ?
 O6 Pb2 O5 66.82(8) . 2 ?
 O6 Pb2 O5 66.82(8) 3 3 ?
 O6 Pb2 O5 66.82(8) 2 2 ?
 O6 Pb2 O5 66.82(8) 4 4 ?
 O6 Pb2 O5 66.82(8) . 3 ?
 O6 Pb2 O5 66.82(8) . 4 ?
 O6 Pb2 O5 66.82(8) 4 . ?
 O6 Pb2 O5 66.82(8) 3 4 ?
 O6 Pb2 O5 66.82(8) 3 . ?
 O6 Pb2 O5 66.82(8) 2 4 ?
 O6 Pb2 O5 66.82(8) 4 2 ?
 O6 Pb2 O5 66.82(8) 2 3 ?
 O5 Pb2 O5 133.64(17) 4 3 ?
 O5 Pb2 O5 81.09(6) 3 . ?
 O5 Pb2 O5 133.64(17) 2 . ?
 O5 Pb2 O5 81.09(6) 2 3 ?
 O5 Pb2 O5 81.09(6) 4 2 ?
 O5 Pb2 O5 81.09(6) 4 . ?
 O10 Pb1 O11 65.39(13) . . ?
 O10 Pb1 O9 66.82(12) . . ?
 O10 Pb1 O15 64.81(13) . 3 ?
 O10 Pb1 O13 85.56(13) . 3 ?
 O11 Pb1 O15 129.20(12) . 3 ?
 O11 Pb1 O13 86.26(14) . 3 ?
 O9 Pb1 O11 85.42(12) . . ?
 O9 Pb1 O15 84.21(12) . 3 ?
 O9 Pb1 O13 152.15(13) . 3 ?
 O15 Pb1 O13 80.63(14) 3 3 ?
 O24 Pb3 O25 67.06(9) . 2 ?
 O24 Pb3 O25 67.06(9) . 3 ?
 O24 Pb3 O25 67.06(9) . 4 ?
 O24 Pb3 O25 67.06(9) . . ?
 O25 Pb3 O25 81.26(7) 3 . ?
 O25 Pb3 O25 134.11(19) 4 3 ?
 O25 Pb3 O25 134.11(19) 2 . ?
 O25 Pb3 O25 81.26(7) 2 4 ?
 O25 Pb3 O25 81.26(7) 2 3 ?
 O25 Pb3 O25 81.26(7) 4 . ?
 O8 Al4 O8 124.4(2) . 4 ?
 O8 Al4 O6 82.46(15) . 3 ?
 O8 Al4 O6 82.46(15) . 4 ?
 O8 Al4 O6 82.46(15) . . ?
 O8 Al4 O6 82.14(15) 4 3 ?
 O8 Al4 O6 82.46(15) . 2 ?
 O8 Al4 O6 82.14(15) 4 4 ?
 O8 Al4 O6 82.14(15) 4 2 ?
 O8 Al4 O6 82.14(15) 4 . ?
 O8 Al4 O7 94.96(17) . . ?
 O8 Al4 O7 94.57(17) 4 . ?
 O6 Al4 O6 0.0(4) . 2 ?
 O6 Al4 O6 0.0(4) 2 4 ?
 O6 Al4 O6 0.0(4) . 4 ?
 O6 Al4 O6 0.0(4) 3 4 ?
 O6 Al4 O6 0.0(4) 2 3 ?
 O6 Al4 O6 0.0(4) . 3 ?
 O5 Al4 O8 115.54(18) . . ?
 O5 Al4 O8 115.99(18) . 4 ?
 O5 Al4 O6 85.5(2) . 3 ?
 O5 Al4 O6 85.5(2) . 4 ?
 O5 Al4 O6 85.5(2) . 2 ?
 O5 Al4 O6 85.5(2) . . ?
 O5 Al4 O7 100.91(18) . . ?
 O7 Al4 O6 173.5(2) . 2 ?
 O7 Al4 O6 173.5(2) . 4 ?
 O7 Al4 O6 173.5(2) . . ?
 O7 Al4 O6 173.5(2) . 3 ?
 O8 Al3 O4 110.62(18) . . ?
 O12 Al3 O8 109.79(18) . . ?
 O12 Al3 O4 109.20(18) . . ?
 O12 Al3 O18 111.39(18) . . ?
 O18 Al3 O8 108.86(18) . . ?
 O18 Al3 O4 106.96(18) . . ?
 O10 Al2 Al5 43.11(12) . 3 ?
 O12 Al2 Al5 111.61(14) . 3 ?
 O12 Al2 O10 81.74(17) . . ?
 O12 Al2 O7 93.79(17) . 3 ?
 O7 Al2 Al5 135.17(13) 3 3 ?
 O7 Al2 O10 172.49(17) 3 . ?
 O18 Al2 Al5 40.60(12) 3 3 ?
 O18 Al2 O10 82.75(16) 3 . ?
 O18 Al2 O12 122.18(18) 3 . ?
 O18 Al2 O7 94.67(17) 3 3 ?
 O9 Al2 Al5 101.45(14) . 3 ?
 O9 Al2 O10 89.09(17) . . ?
 O9 Al2 O12 117.23(18) . . ?
 O9 Al2 O7 98.33(18) . 3 ?
 O9 Al2 O18 117.80(18) . 3 ?
 O10 Al1 Al8 132.34(13) . 3 ?
 O12 Al1 Al8 129.80(13) . 3 ?
 O12 Al1 O10 80.94(16) . . ?
 O14 Al1 Al8 43.18(14) . 3 ?
 O14 Al1 O10 169.85(18) . . ?
 O14 Al1 O12 96.75(18) . . ?
 O14 Al1 O17 83.13(18) . 3 ?
 O17 Al1 Al8 40.60(12) 3 3 ?
 O17 Al1 O10 91.74(17) 3 . ?
 O17 Al1 O12 136.53(19) 3 . ?
 O11 Al1 Al8 107.94(14) . 3 ?
 O11 Al1 O10 86.82(18) . . ?
 O11 Al1 O12 110.62(18) . . ?
 O11 Al1 O14 103.21(19) . . ?
 O11 Al1 O17 111.67(19) . 3 ?
 O27 Al8 Al5 105.62(15) . 4 ?
 O27 Al8 O14 94.56(18) . 4 ?
 O27 Al8 O23 92.28(19) . . ?
 O16 Al8 Al5 41.76(13) 4 4 ?
 O16 Al8 O27 117.8(2) 4 . ?
 O16 Al8 O14 82.82(18) 4 4 ?
 O16 Al8 O17 120.73(19) 4 . ?
 O16 Al8 O23 94.28(19) 4 . ?
 O14 Al8 Al5 41.76(12) 4 4 ?
 O17 Al8 Al5 109.84(15) . 4 ?
 O17 Al8 O27 120.4(2) . . ?
 O17 Al8 O14 82.47(18) . 4 ?
 O17 Al8 O23 93.79(19) . . ?
 O23 Al8 Al5 135.97(15) . 4 ?
 O23 Al8 O14 173.16(19) . 4 ?
 O22 Al6 O19 104.3(2) . . ?
 O16 Al6 O22 109.3(2) . . ?
 O16 Al6 O19 106.7(2) . . ?
 O17 Al6 O22 110.19(19) . . ?
 O17 Al6 O16 112.9(2) . . ?
 O17 Al6 O19 113.0(2) . . ?
 O10 Al5 Pb1 40.20(11) 4 4 ?
 O16 Al5 Pb1 102.39(13) . 4 ?
 O16 Al5 O10 91.49(17) . 4 ?
 O14 Al5 Pb1 150.04(13) . 4 ?
 O14 Al5 O10 169.29(18) . 4 ?
 O14 Al5 O16 82.77(18) . . ?
 O14 Al5 O18 96.63(18) . . ?
 O18 Al5 Pb1 99.10(12) . 4 ?
 O18 Al5 O10 81.31(16) . 4 ?
 O18 Al5 O16 136.65(19) . . ?
 O15 Al5 Pb1 46.44(13) . 4 ?
 O15 Al5 O10 86.48(18) . 4 ?
 O15 Al5 O16 112.24(19) . . ?
 O15 Al5 O14 104.06(19) . . ?
 O15 Al5 O18 109.91(18) . . ?
 O1 S1 C7 106.9(3) . . ?
 O1 S1 N1 107.7(3) . . ?
 O2 S1 O1 119.4(3) . . ?
 O2 S1 C7 107.4(3) . . ?
 O2 S1 N1 107.5(3) . . ?
 N1 S1 C7 107.4(3) . . ?
 O22 Al7 O24 82.46(17) 4 . ?
 O22 Al7 O24 82.21(17) . . ?
 O22 Al7 O22 121.2(3) 4 . ?
 O22 Al7 O23 95.0(2) 4 . ?
 O22 Al7 O23 95.2(2) . . ?
 O23 Al7 O24 174.6(2) . . ?
 O25 Al7 O24 84.7(2) . . ?
 O25 Al7 O22 118.2(2) . 4 ?
 O25 Al7 O22 116.3(2) . . ?
 O25 Al7 O23 100.7(2) . . ?
 O29 S3 O28 119.4(4) . . ?
 O29 S3 C47 107.0(3) . . ?
 O29 S3 N3 107.0(4) . . ?
 O28 S3 C47 108.0(4) . . ?
 O28 S3 N3 108.0(5) . . ?
 N3 S3 C47 106.7(3) . . ?
 Al4 O8 Al4 103.7(2) . 3 ?
 Al3 O8 Al4 128.7(2) . . ?
 Al3 O8 Al4 127.2(2) . 3 ?
 C13 O4 Al3 128.8(4) . . ?
 Al7 O24 Pb3 103.46(19) 2 . ?
 Al7 O24 Pb3 103.46(19) 4 . ?
 Al7 O24 Pb3 103.5(2) . . ?
 Al7 O24 Pb3 103.46(19) 3 . ?
 Al7 O24 Al7 153.1(4) 4 3 ?
 Al7 O24 Al7 86.89(9) . 3 ?
 Al7 O24 Al7 86.89(9) 4 2 ?
 Al7 O24 Al7 153.1(4) . 2 ?
 Al7 O24 Al7 86.89(9) 3 2 ?
 Al7 O24 Al7 86.89(9) . 4 ?
 Al4 O6 Pb2 102.52(19) 2 . ?
 Al4 O6 Pb2 102.52(19) . . ?
 Al4 O6 Pb2 102.52(19) 4 . ?
 Al4 O6 Pb2 102.52(19) 3 . ?
 Al4 O6 Al4 87.31(8) . 3 ?
 Al4 O6 Al4 87.31(8) . 4 ?
 Al4 O6 Al4 155.0(4) . 2 ?
 Al4 O6 Al4 87.31(8) 3 2 ?
 Al4 O6 Al4 87.30(8) 4 2 ?
 Al4 O6 Al4 155.0(4) 4 3 ?
 O6 O6 Pb2 0(10) 3 . ?
 O6 O6 Pb2 0(10) 4 . ?
 O6 O6 Pb2 0(10) 2 . ?
 O6 O6 Al4 0(10) 2 2 ?
 O6 O6 Al4 0(10) 3 . ?
 O6 O6 Al4 0(10) 3 3 ?
 O6 O6 Al4 0(10) 2 . ?
 O6 O6 Al4 0(10) 4 . ?
 O6 O6 Al4 0(10) 3 2 ?
 O6 O6 Al4 0(10) 4 4 ?
 O6 O6 Al4 0(10) 4 3 ?
 O6 O6 Al4 0(10) 3 4 ?
 O6 O6 Al4 0(10) 2 3 ?
 O6 O6 Al4 0(10) 2 4 ?
 O6 O6 Al4 0(10) 4 2 ?
 O6 O6 O6 0(10) 3 2 ?
 O6 O6 O6 0(10) 4 2 ?
 O6 O6 O6 0(10) 4 3 ?
 Al4 O5 Pb2 105.11(16) . . ?
 C15 O5 Pb2 126.1(3) . . ?
 C15 O5 Al4 127.3(3) . . ?
 Al2 O10 Pb1 103.50(16) . . ?
 Al2 O10 Al1 94.82(17) . . ?
 Al2 O10 Al5 93.98(17) . 3 ?
 Al1 O10 Pb1 105.58(16) . . ?
 Al1 O10 Al5 143.6(2) . 3 ?
 Al5 O10 Pb1 106.49(16) 3 . ?
 Al3 O12 Al2 128.8(2) . . ?
 Al3 O12 Al1 130.6(2) . . ?
 Al2 O12 Al1 100.59(18) . . ?
 N2 S2 C31 107.3(4) . . ?
 O20 S2 N2 107.2(7) . . ?
 O20 S2 C31 107.9(6) . . ?
 O20 S2 O21 120.9(8) . . ?
 O21 S2 N2 107.1(7) . . ?
 O21 S2 C31 105.8(6) . . ?
 C43 O27 Al8 133.4(4) . . ?
 Al4 O7 Al2 128.6(2) . 4 ?
 Al4 O7 H7 120.2 . . ?
 Al2 O7 H7 106.1 4 . ?
 Al6 O22 Al7 128.4(2) . 3 ?
 Al6 O22 Al7 127.3(2) . . ?
 Al7 O22 Al7 103.6(2) 3 . ?
 Al8 O16 Al5 97.9(2) 3 . ?
 Al6 O16 Al8 129.1(2) . 3 ?
 Al6 O16 Al5 132.9(2) . . ?
 Al1 O14 Al8 95.16(19) . 3 ?
 Al5 O14 Al1 138.8(2) . . ?
 Al5 O14 Al8 95.07(19) . 3 ?
 Al3 O18 Al2 129.6(2) . 4 ?
 Al3 O18 Al5 130.4(2) . . ?
 Al2 O18 Al5 100.06(18) 4 . ?
 Al8 O17 Al1 97.94(19) . 4 ?
 Al6 O17 Al1 133.2(2) . 4 ?
 Al6 O17 Al8 128.9(2) . . ?
 Al1 O11 Pb1 101.98(17) . . ?
 C22 O11 Pb1 129.9(3) . . ?
 C22 O11 Al1 128.1(4) . . ?
 Al2 O9 Pb1 100.59(17) . . ?
 C19 O9 Pb1 126.1(3) . . ?
 C19 O9 Al2 131.8(3) . . ?
 Al8 O23 H23 115.1 . . ?
 Al7 O23 Al8 129.8(2) . . ?
 Al7 O23 H23 115.1 . . ?
 Al7 O25 Pb3 104.8(2) . . ?
 C41 O25 Pb3 122.0(4) . . ?
 C41 O25 Al7 130.3(4) . . ?
 Al5 O15 Pb1 101.94(18) . 4 ?
 C25 O15 Pb1 128.2(4) . 4 ?
 C25 O15 Al5 128.8(4) . . ?
 C27 O19 Al6 126.6(4) . . ?
 C27 O13 Pb1 157.6(4) . 4 ?
 O4 C13 C10 115.2(5) . . ?
 O3 C13 O4 125.1(5) . . ?
 O3 C13 C10 119.8(5) . . ?
 O9 C19 H19 108.7 . . ?
 O9 C19 C17 110.8(5) . . ?
 O9 C19 C20 108.3(5) . . ?
 C17 C19 H19 108.7 . . ?
 C17 C19 C20 111.5(6) . . ?
 C20 C19 H19 108.7 . . ?
 O27 C43 C44 115.3(5) . . ?
 O26 C43 O27 125.6(6) . . ?
 O26 C43 C44 119.1(5) . . ?
 O19 C27 C28 113.7(6) . . ?
 O13 C27 O19 124.7(6) . . ?
 O13 C27 C28 121.6(6) . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C7 C8 H8 120.0 . . ?
 C8 C7 S1 120.0(2) . . ?
 C12 C7 S1 119.9(2) . . ?
 C12 C7 C8 120.0 . . ?
 C7 C12 H12 120.0 . . ?
 C11 C12 C7 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C9 C10 C13 118.2(3) . . ?
 C11 C10 C13 121.7(3) . . ?
 C11 C10 C9 120.0 . . ?
 C4 N1 S1 120.6(6) . . ?
 C4 N1 C3 116.1(7) . . ?
 C3 N1 S1 118.6(6) . . ?
 O5 C15 H15 109.0 . . ?
 O5 C15 C16 107.9(5) . . ?
 O5 C15 C14 110.1(5) . . ?
 C16 C15 H15 109.0 . . ?
 C14 C15 H15 109.0 . . ?
 C14 C15 C16 112.0(6) . . ?
 O11 C22 H22 109.1 . . ?
 O11 C22 C21 108.8(6) . . ?
 O11 C22 C23 107.5(6) . . ?
 C21 C22 H22 109.1 . . ?
 C21 C22 C23 113.2(7) . . ?
 C23 C22 H22 109.1 . . ?
 O15 C25 H25 108.1 . . ?
 O15 C25 C24 111.0(6) . . ?
 O15 C25 C26 109.3(6) . . ?
 C24 C25 H25 108.1 . . ?
 C24 C25 C26 112.2(7) . . ?
 C26 C25 H25 108.1 . . ?
 C25 C24 H24A 109.5 . . ?
 C25 C24 H24B 109.5 . . ?
 C25 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 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 . . ?
 C22 C21 H21A 109.5 . . ?
 C22 C21 H21B 109.5 . . ?
 C22 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 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 . . ?
 C48 C49 H49 120.0 . . ?
 C48 C49 C44 120.0 . . ?
 C44 C49 H49 120.0 . . ?
 C49 C48 H48 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C48 C47 S3 119.6(3) . . ?
 C46 C47 S3 120.3(3) . . ?
 C46 C47 C48 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C44 C45 C46 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C49 C44 C43 118.7(3) . . ?
 C45 C44 C43 121.2(3) . . ?
 C45 C44 C49 120.0 . . ?
 S3 N3 H3 100.0 . . ?
 C52 N3 S3 115.9(8) . . ?
 C52 N3 H3 100.0 . . ?
 C53 N3 S3 117.2(9) . . ?
 C53 N3 H3 100.0 . . ?
 C53 N3 C52 118.0(11) . . ?
 O25 C41 H41 108.7 . . ?
 O25 C41 C40 110.4(7) . . ?
 O25 C41 C42 108.2(6) . . ?
 C40 C41 H41 108.7 . . ?
 C40 C41 C42 111.9(8) . . ?
 C42 C41 H41 108.7 . . ?
 C36 N2 S2 115.6(9) . . ?
 C37 N2 S2 118.2(10) . . ?
 C37 N2 C36 115.5(11) . . ?
 C19 C17 H17A 109.5 . . ?
 C19 C17 H17B 109.5 . . ?
 C19 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 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 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 N1 C4 H4A 109.5 . . ?
 N1 C4 H4B 109.5 . . ?
 N1 C4 C5 110.7(9) . . ?
 H4A C4 H4B 108.1 . . ?
 C5 C4 H4A 109.5 . . ?
 C5 C4 H4B 109.5 . . ?
 N1 C3 H3A 108.9 . . ?
 N1 C3 H3B 108.9 . . ?
 N1 C3 C2 113.3(6) . . ?
 H3A C3 H3B 107.7 . . ?
 C2 C3 H3A 108.9 . . ?
 C2 C3 H3B 108.9 . . ?
 C3 C2 H2A 109.3 . . ?
 C3 C2 H2B 109.3 . . ?
 C3 C2 C1 111.8(7) . . ?
 H2A C2 H2B 107.9 . . ?
 C1 C2 H2A 109.3 . . ?
 C1 C2 H2B 109.3 . . ?
 C58 C59 H59 120.0 . . ?
 C58 C59 C60 120.0 . . ?
 C60 C59 H59 120.0 . . ?
 C59 C58 H58 120.0 . . ?
 C59 C58 N4 120.0 . . ?
 N4 C58 H58 120.0 . . ?
 C62 N4 C58 120.0 . . ?
 N4 C62 H62 120.0 . . ?
 C61 C62 N4 120.0 . . ?
 C61 C62 H62 120.0 . . ?
 C62 C61 H61 120.0 . . ?
 C60 C61 C62 120.0 . . ?
 C60 C61 H61 120.0 . . ?
 C59 C60 C63 113.8(7) . . ?
 C61 C60 C59 120.0 . . ?
 C61 C60 C63 126.2(7) . . ?
 N2 C36 H36A 108.9 . . ?
 N2 C36 H36B 108.9 . . ?
 N2 C36 C35 113.4(11) . . ?
 H36A C36 H36B 107.7 . . ?
 C35 C36 H36A 108.9 . . ?
 C35 C36 H36B 108.9 . . ?
 N3 C52 H52A 108.8 . . ?
 N3 C52 H52B 108.8 . . ?
 N3 C52 C51 113.6(12) . . ?
 H52A C52 H52B 107.7 . . ?
 C51 C52 H52A 108.8 . . ?
 C51 C52 H52B 108.8 . . ?
 N2 C37 H37A 107.5 . . ?
 N2 C37 H37B 107.5 . . ?
 N2 C37 C38 119.2(13) . . ?
 H37A C37 H37B 107.0 . . ?
 C38 C37 H37A 107.5 . . ?
 C38 C37 H37B 107.5 . . ?
 C33 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C28 120.0 . . ?
 C28 C33 H33 120.0 . . ?
 C33 C28 C27 120.2(4) . . ?
 C33 C28 C29 120.0 . . ?
 C29 C28 C27 119.8(4) . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C31 120.0 . . ?
 C31 C30 H30 120.0 . . ?
 C32 C31 S2 119.1(5) . . ?
 C30 C31 S2 120.8(5) . . ?
 C30 C31 C32 120.0 . . ?
 C60 C63 H63 118.5 . . ?
 C64 C63 C60 123.0(15) . . ?
 C64 C63 H63 118.5 . . ?
 N3 C53 H53A 108.7 . . ?
 N3 C53 H53B 108.7 . . ?
 N3 C53 C54 114.4(10) . . ?
 H53A C53 H53B 107.6 . . ?
 C54 C53 H53A 108.7 . . ?
 C54 C53 H53B 108.7 . . ?
 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 . . ?
 C63 C64 H64 117.2 . . ?
 C63 C64 C65 125.5(16) . . ?
 C65 C64 H64 117.2 . . ?
 C4 C5 H5A 109.3 . . ?
 C4 C5 H5B 109.3 . . ?
 H5A C5 H5B 108.0 . . ?
 C6 C5 C4 111.6(14) . . ?
 C6 C5 H5A 109.3 . . ?
 C6 C5 H5B 109.3 . . ?
 C36 C35 H35A 109.3 . . ?
 C36 C35 H35B 109.3 . . ?
 C36 C35 C34 111.5(13) . . ?
 H35A C35 H35B 108.0 . . ?
 C34 C35 H35A 109.3 . . ?
 C34 C35 H35B 109.3 . . ?
 C53 C54 H54C 108.0 . . ?
 C53 C54 H54D 108.0 . . ?
 C53 C54 H54A 107.7 . . ?
 C53 C54 H54B 107.7 . . ?
 C53 C54 C57 118.4(16) . . ?
 H54C C54 H54D 107.2 . . ?
 H54A C54 H54B 107.1 . . ?
 C56 C54 C53 117.3(16) . . ?
 C56 C54 H54C 108.0 . . ?
 C56 C54 H54D 108.0 . . ?
 C57 C54 H54A 107.7 . . ?
 C57 C54 H54B 107.7 . . ?
 C37 C38 H38A 109.3 . . ?
 C37 C38 H38B 109.3 . . ?
 C37 C38 C39 111.7(15) . . ?
 H38A C38 H38B 107.9 . . ?
 C39 C38 H38A 109.3 . . ?
 C39 C38 H38B 109.3 . . ?
 C68 N5 C67 120.0 . . ?
 N5 C68 H68 120.0 . . ?
 C69 C68 N5 120.0 . . ?
 C69 C68 H68 120.0 . . ?
 C68 C69 H69 120.0 . . ?
 C68 C69 C65 120.0 . . ?
 C65 C69 H69 120.0 . . ?
 C69 C65 C64 118.3(10) . . ?
 C66 C65 C64 121.6(10) . . ?
 C66 C65 C69 120.0 . . ?
 C65 C66 H66 120.0 . . ?
 C67 C66 C65 120.0 . . ?
 C67 C66 H66 120.0 . . ?
 N5 C67 H67 120.0 . . ?
 C66 C67 N5 120.0 . . ?
 C66 C67 H67 120.0 . . ?
 C52 C51 H51A 110.0 . . ?
 C52 C51 H51B 110.0 . . ?
 H51A C51 H51B 108.3 . . ?
 C50 C51 C52 108.7(13) . . ?
 C50 C51 H51A 110.0 . . ?
 C50 C51 H51B 110.0 . . ?
 C35 C34 H34A 109.5 . . ?
 C35 C34 H34B 109.5 . . ?
 C35 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 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 . . ?
 C51 C50 H50A 109.5 . . ?
 C51 C50 H50B 109.5 . . ?
 C51 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 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 . . ?
 C54 C57 H57A 109.5 . . ?
 C54 C57 H57B 109.5 . . ?
 C54 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 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
 Pb2 O5 C15 C16 -24.3(7) . . . . ?
 Pb2 O5 C15 C14 98.1(5) . . . . ?
 Pb1 Al5 O16 Al8 140.74(14) 4 . . 3 ?
 Pb1 Al5 O16 Al6 -38.4(3) 4 . . . ?
 Pb1 Al5 O14 Al1 162.66(18) 4 . . . ?
 Pb1 Al5 O14 Al8 -93.5(3) 4 . . 3 ?
 Pb1 Al5 O18 Al3 -153.4(2) 4 . . . ?
 Pb1 Al5 O18 Al2 25.40(16) 4 . . 4 ?
 Pb1 Al5 O15 C25 -168.7(6) 4 . . . ?
 Pb1 O11 C22 C21 -66.1(7) . . . . ?
 Pb1 O11 C22 C23 56.8(7) . . . . ?
 Pb1 O9 C19 C17 64.5(6) . . . . ?
 Pb1 O9 C19 C20 -58.1(7) . . . . ?
 Pb1 O15 C25 C24 110.7(6) 4 . . . ?
 Pb1 O15 C25 C26 -13.6(8) 4 . . . ?
 Pb1 O13 C27 O19 47.1(16) 4 . . . ?
 Pb1 O13 C27 C28 -131.8(10) 4 . . . ?
 Pb3 O25 C41 C40 -91.3(7) . . . . ?
 Pb3 O25 C41 C42 31.5(8) . . . . ?
 Al4 O5 C15 C16 171.8(4) . . . . ?
 Al4 O5 C15 C14 -65.7(6) . . . . ?
 Al3 O4 C13 O3 -7.9(9) . . . . ?
 Al3 O4 C13 C10 172.7(3) . . . . ?
 Al2 O9 C19 C17 -132.3(5) . . . . ?
 Al2 O9 C19 C20 105.0(6) . . . . ?
 Al1 O11 C22 C21 111.6(6) . . . . ?
 Al1 O11 C22 C23 -125.5(5) . . . . ?
 Al8 Al1 O12 Al3 -33.0(4) 3 . . . ?
 Al8 Al1 O12 Al2 149.84(12) 3 . . . ?
 Al8 Al1 O14 Al5 103.8(4) 3 . . . ?
 Al8 Al1 O11 Pb1 -129.97(11) 3 . . . ?
 Al8 Al1 O11 C22 51.9(5) 3 . . . ?
 Al8 O27 C43 O26 -15.2(10) . . . . ?
 Al8 O27 C43 C44 165.8(4) . . . . ?
 Al6 O19 C27 O13 -30.0(10) . . . . ?
 Al6 O19 C27 C28 149.1(4) . . . . ?
 Al5 Al2 O12 Al3 140.3(2) 3 . . . ?
 Al5 Al2 O12 Al1 -42.50(19) 3 . . . ?
 Al5 Al2 O9 Pb1 41.66(14) 3 . . . ?
 Al5 Al2 O9 C19 -124.5(4) 3 . . . ?
 Al5 Al8 O27 C43 -137.4(5) 4 . . . ?
 Al5 Al8 O17 Al1 -40.71(19) 4 . . 4 ?
 Al5 Al8 O17 Al6 139.6(2) 4 . . . ?
 Al5 Al8 O23 Al7 -62.8(4) 4 . . . ?
 Al5 O15 C25 C24 -83.4(7) . . . . ?
 Al5 O15 C25 C26 152.3(6) . . . . ?
 S1 C7 C12 C11 -176.1(4) . . . . ?
 S1 N1 C4 C5 -121.1(11) . . . . ?
 S1 N1 C3 C2 104.2(8) . . . . ?
 Al7 O25 C41 C40 66.4(9) . . . . ?
 Al7 O25 C41 C42 -170.8(6) . . . . ?
 S3 C47 C46 C45 175.3(4) . . . . ?
 S3 N3 C52 C51 106.2(13) . . . . ?
 S3 N3 C53 C54 -124.6(12) . . . . ?
 O8 Al4 O8 Al4 -92.2(2) 4 . . 3 ?
 O8 Al4 O8 Al3 93.8(3) 4 . . . ?
 O8 Al4 O5 Pb2 78.7(2) 4 . . . ?
 O8 Al4 O5 Pb2 -79.7(2) . . . . ?
 O8 Al4 O5 C15 -114.8(4) 4 . . . ?
 O8 Al4 O5 C15 86.8(5) . . . . ?
 O8 Al4 O7 Al2 61.3(3) . . . 4 ?
 O8 Al4 O7 Al2 -63.9(3) 4 . . 4 ?
 O8 Al3 O4 C13 62.9(5) . . . . ?
 O8 Al3 O12 Al2 -35.6(3) . . . . ?
 O8 Al3 O12 Al1 148.0(3) . . . . ?
 O8 Al3 O18 Al2 33.6(3) . . . 4 ?
 O8 Al3 O18 Al5 -147.8(3) . . . . ?
 O4 Al3 O8 Al4 85.2(3) . . . . ?
 O4 Al3 O8 Al4 -87.5(3) . . . 3 ?
 O4 Al3 O12 Al2 85.9(3) . . . . ?
 O4 Al3 O12 Al1 -90.5(3) . . . . ?
 O4 Al3 O18 Al2 -85.9(3) . . . 4 ?
 O4 Al3 O18 Al5 92.6(3) . . . . ?
 O4 C13 C10 C9 -173.4(4) . . . . ?
 O4 C13 C10 C11 9.5(6) . . . . ?
 O24 Al7 O22 Al6 -171.4(3) . . . . ?
 O24 Al7 O22 Al7 18.1(2) . . . 3 ?
 O24 Al7 O25 Pb3 0.82(15) . . . . ?
 O24 Al7 O25 C41 -159.7(6) . . . . ?
 O6 Al4 O8 Al4 -17.1(2) 3 . . 3 ?
 O6 Al4 O8 Al4 -17.1(2) 2 . . 3 ?
 O6 Al4 O8 Al4 -17.1(2) 4 . . 3 ?
 O6 Al4 O8 Al4 -17.1(2) . . . 3 ?
 O6 Al4 O8 Al3 168.8(3) 3 . . . ?
 O6 Al4 O8 Al3 168.8(3) . . . . ?
 O6 Al4 O8 Al3 168.8(3) 4 . . . ?
 O6 Al4 O8 Al3 168.8(3) 2 . . . ?
 O6 Al4 O5 Pb2 -0.29(12) . . . . ?
 O6 Al4 O5 Pb2 -0.29(12) 2 . . . ?
 O6 Al4 O5 Pb2 -0.29(12) 4 . . . ?
 O6 Al4 O5 Pb2 -0.29(12) 3 . . . ?
 O6 Al4 O5 C15 166.2(4) 4 . . . ?
 O6 Al4 O5 C15 166.2(4) 3 . . . ?
 O6 Al4 O5 C15 166.2(4) 2 . . . ?
 O6 Al4 O5 C15 166.2(4) . . . . ?
 O5 Al4 O8 Al4 64.3(2) . . . 3 ?
 O5 Al4 O8 Al3 -109.8(3) . . . . ?
 O5 Al4 O7 Al2 178.5(2) . . . 4 ?
 O10 Al2 O12 Al3 172.0(3) . . . . ?
 O10 Al2 O12 Al1 -10.82(17) . . . . ?
 O10 Al2 O9 Pb1 0.10(16) . . . . ?
 O10 Al2 O9 C19 -166.1(5) . . . . ?
 O10 Al1 O12 Al3 -172.0(3) . . . . ?
 O10 Al1 O12 Al2 10.83(17) . . . . ?
 O10 Al1 O14 Al8 -68.5(11) . . . 3 ?
 O10 Al1 O14 Al5 35.3(13) . . . . ?
 O10 Al1 O11 Pb1 3.75(16) . . . . ?
 O10 Al1 O11 C22 -174.4(5) . . . . ?
 O10 Al5 O16 Al8 179.79(18) 4 . . 3 ?
 O10 Al5 O16 Al6 0.7(3) 4 . . . ?
 O10 Al5 O14 Al1 -37.0(12) 4 . . . ?
 O10 Al5 O14 Al8 66.8(10) 4 . . 3 ?
 O10 Al5 O18 Al3 170.4(3) 4 . . . ?
 O10 Al5 O18 Al2 -10.79(17) 4 . . 4 ?
 O10 Al5 O15 Pb1 -4.12(16) 4 . . 4 ?
 O10 Al5 O15 C25 -172.8(5) 4 . . . ?
 O12 Al3 O8 Al4 -154.2(2) . . . . ?
 O12 Al3 O8 Al4 33.0(3) . . . 3 ?
 O12 Al3 O4 C13 -58.1(5) . . . . ?
 O12 Al3 O18 Al2 154.8(2) . . . 4 ?
 O12 Al3 O18 Al5 -26.6(3) . . . . ?
 O12 Al2 O9 Pb1 -80.1(2) . . . . ?
 O12 Al2 O9 C19 113.7(5) . . . . ?
 O12 Al1 O14 Al8 -144.66(17) . . . 3 ?
 O12 Al1 O14 Al5 -40.9(4) . . . . ?
 O12 Al1 O11 Pb1 82.82(19) . . . . ?
 O12 Al1 O11 C22 -95.3(5) . . . . ?
 S2 N2 C36 C35 110.5(12) . . . . ?
 S2 N2 C37 C38 -123.9(15) . . . . ?
 O27 Al8 O17 Al1 82.2(2) . . . 4 ?
 O27 Al8 O17 Al6 -97.5(3) . . . . ?
 O27 Al8 O23 Al7 -178.2(3) . . . . ?
 O27 C43 C44 C49 -161.5(4) . . . . ?
 O27 C43 C44 C45 14.9(7) . . . . ?
 O7 Al4 O8 Al4 168.85(17) . . . 3 ?
 O7 Al4 O8 Al3 -5.2(3) . . . . ?
 O7 Al4 O5 Pb2 179.33(15) . . . . ?
 O7 Al4 O5 C15 -14.2(5) . . . . ?
 O7 Al2 O12 Al3 -2.0(3) 3 . . . ?
 O7 Al2 O12 Al1 175.25(18) 3 . . . ?
 O7 Al2 O9 Pb1 -178.79(15) 3 . . . ?
 O7 Al2 O9 C19 15.0(5) 3 . . . ?
 O22 Al6 O16 Al8 34.2(4) . . . 3 ?
 O22 Al6 O16 Al5 -146.9(3) . . . . ?
 O22 Al6 O17 Al1 146.1(3) . . . 4 ?
 O22 Al6 O17 Al8 -34.3(3) . . . . ?
 O22 Al6 O19 C27 -165.7(5) . . . . ?
 O22 Al7 O22 Al6 -95.2(3) 4 . . . ?
 O22 Al7 O22 Al7 94.3(3) 4 . . 3 ?
 O22 Al7 O23 Al8 -61.5(3) . . . . ?
 O22 Al7 O23 Al8 60.5(3) 4 . . . ?
 O22 Al7 O25 Pb3 79.4(2) . . . . ?
 O22 Al7 O25 Pb3 -77.7(3) 4 . . . ?
 O22 Al7 O25 C41 -81.1(6) . . . . ?
 O22 Al7 O25 C41 121.8(6) 4 . . . ?
 O16 Al8 O27 C43 -94.1(6) 4 . . . ?
 O16 Al8 O17 Al1 -85.6(2) 4 . . 4 ?
 O16 Al8 O17 Al6 94.7(3) 4 . . . ?
 O16 Al8 O23 Al7 -60.1(3) 4 . . . ?
 O16 Al6 O22 Al7 158.3(3) . . . . ?
 O16 Al6 O22 Al7 -33.5(3) . . . 3 ?
 O16 Al6 O17 Al1 23.6(4) . . . 4 ?
 O16 Al6 O17 Al8 -156.8(3) . . . . ?
 O16 Al6 O19 C27 -50.0(6) . . . . ?
 O16 Al5 O14 Al1 -95.0(4) . . . . ?
 O16 Al5 O14 Al8 8.78(17) . . . 3 ?
 O16 Al5 O18 Al3 87.5(4) . . . . ?
 O16 Al5 O18 Al2 -93.7(3) . . . 4 ?
 O16 Al5 O15 Pb1 86.1(2) . . . 4 ?
 O16 Al5 O15 C25 -82.6(5) . . . . ?
 O14 Al1 O12 Al3 -2.0(3) . . . . ?
 O14 Al1 O12 Al2 -179.15(18) . . . . ?
 O14 Al1 O11 Pb1 -174.63(16) . . . . ?
 O14 Al1 O11 C22 7.2(5) . . . . ?
 O14 Al8 O27 C43 -178.4(5) 4 . . . ?
 O14 Al8 O17 Al1 -8.66(18) 4 . . 4 ?
 O14 Al8 O17 Al6 171.7(3) 4 . . . ?
 O14 Al5 O16 Al8 -9.28(18) . . . 3 ?
 O14 Al5 O16 Al6 171.6(3) . . . . ?
 O14 Al5 O18 Al3 1.0(3) . . . . ?
 O14 Al5 O18 Al2 179.82(18) . . . 4 ?
 O14 Al5 O15 Pb1 173.89(17) . . . 4 ?
 O14 Al5 O15 C25 5.2(5) . . . . ?
 O3 C13 C10 C9 7.1(7) . . . . ?
 O3 C13 C10 C11 -170.0(4) . . . . ?
 O18 Al3 O8 Al4 155.2(2) . . . 3 ?
 O18 Al3 O8 Al4 -32.0(3) . . . . ?
 O18 Al3 O4 C13 -178.7(4) . . . . ?
 O18 Al3 O12 Al2 -156.2(2) . . . . ?
 O18 Al3 O12 Al1 27.4(3) . . . . ?
 O18 Al2 O12 Al3 96.0(3) 3 . . . ?
 O18 Al2 O12 Al1 -86.8(2) 3 . . . ?
 O18 Al2 O9 Pb1 81.4(2) 3 . . . ?
 O18 Al2 O9 C19 -84.8(5) 3 . . . ?
 O18 Al5 O16 Al8 -101.3(3) . . . 3 ?
 O18 Al5 O16 Al6 79.6(4) . . . . ?
 O18 Al5 O14 Al1 41.3(4) . . . . ?
 O18 Al5 O14 Al8 145.10(17) . . . 3 ?
 O18 Al5 O15 Pb1 -83.56(19) . . . 4 ?
 O18 Al5 O15 C25 107.8(5) . . . . ?
 O17 Al1 O12 Al3 -89.1(4) 3 . . . ?
 O17 Al1 O12 Al2 93.7(3) 3 . . . ?
 O17 Al1 O14 Al8 -8.46(17) 3 . . 3 ?
 O17 Al1 O14 Al5 95.3(4) 3 . . . ?
 O17 Al1 O11 Pb1 -86.87(19) 3 . . . ?
 O17 Al1 O11 C22 95.0(5) 3 . . . ?
 O17 Al8 O27 C43 97.7(6) . . . . ?
 O17 Al8 O23 Al7 61.1(3) . . . . ?
 O17 Al6 O22 Al7 33.7(3) . . . . ?
 O17 Al6 O22 Al7 -158.1(3) . . . 3 ?
 O17 Al6 O16 Al8 157.3(3) . . . 3 ?
 O17 Al6 O16 Al5 -23.8(4) . . . . ?
 O17 Al6 O19 C27 74.6(6) . . . . ?
 O11 Al1 O12 Al3 104.9(3) . . . . ?
 O11 Al1 O12 Al2 -72.3(2) . . . . ?
 O11 Al1 O14 Al8 102.25(19) . . . 3 ?
 O11 Al1 O14 Al5 -154.0(3) . . . . ?
 O9 Al2 O12 Al3 -103.4(3) . . . . ?
 O9 Al2 O12 Al1 73.9(2) . . . . ?
 O23 Al8 O27 C43 1.9(6) . . . . ?
 O23 Al8 O17 Al1 177.10(19) . . . 4 ?
 O23 Al8 O17 Al6 -2.6(3) . . . . ?
 O23 Al7 O22 Al6 3.9(3) . . . . ?
 O23 Al7 O22 Al7 -166.7(2) . . . 3 ?
 O23 Al7 O25 Pb3 -179.31(19) . . . . ?
 O23 Al7 O25 C41 20.2(6) . . . . ?
 O25 Al7 O22 Al6 108.5(3) . . . . ?
 O25 Al7 O22 Al7 -62.0(3) . . . 3 ?
 O25 Al7 O23 Al8 -179.6(3) . . . . ?
 O15 Al5 O16 Al8 93.0(2) . . . 3 ?
 O15 Al5 O16 Al6 -86.1(3) . . . . ?
 O15 Al5 O14 Al1 153.8(3) . . . . ?
 O15 Al5 O14 Al8 -102.42(19) . . . 3 ?
 O15 Al5 O18 Al3 -106.6(3) . . . . ?
 O15 Al5 O18 Al2 72.2(2) . . . 4 ?
 O19 Al6 O22 Al7 80.3(3) . . . 3 ?
 O19 Al6 O22 Al7 -87.9(3) . . . . ?
 O19 Al6 O16 Al8 -78.0(3) . . . 3 ?
 O19 Al6 O16 Al5 100.9(3) . . . . ?
 O19 Al6 O17 Al1 -97.6(3) . . . 4 ?
 O19 Al6 O17 Al8 81.9(3) . . . . ?
 O19 C27 C28 C33 -7.6(7) . . . . ?
 O19 C27 C28 C29 172.7(4) . . . . ?
 O13 C27 C28 C33 171.4(5) . . . . ?
 O13 C27 C28 C29 -8.3(8) . . . . ?
 O1 S1 C7 C8 21.8(4) . . . . ?
 O1 S1 C7 C12 -162.1(3) . . . . ?
 O1 S1 N1 C4 162.7(6) . . . . ?
 O1 S1 N1 C3 -42.7(6) . . . . ?
 O2 S1 C7 C8 151.0(4) . . . . ?
 O2 S1 C7 C12 -32.9(4) . . . . ?
 O2 S1 N1 C4 32.8(7) . . . . ?
 O2 S1 N1 C3 -172.6(5) . . . . ?
 O26 C43 C44 C49 19.5(8) . . . . ?
 O26 C43 C44 C45 -164.1(5) . . . . ?
 O29 S3 C47 C48 -160.7(3) . . . . ?
 O29 S3 C47 C46 24.0(4) . . . . ?
 O29 S3 N3 C52 -42.9(8) . . . . ?
 O29 S3 N3 C53 170.3(7) . . . . ?
 O28 S3 C47 C48 -31.0(4) . . . . ?
 O28 S3 C47 C46 153.7(4) . . . . ?
 O28 S3 N3 C52 -172.7(8) . . . . ?
 O28 S3 N3 C53 40.6(8) . . . . ?
 C27 C28 C29 C30 179.7(5) . . . . ?
 C9 C8 C7 S1 176.1(4) . . . . ?
 C9 C8 C7 C12 0.0 . . . . ?
 C8 C9 C10 C13 -177.2(4) . . . . ?
 C8 C9 C10 C11 0.0 . . . . ?
 C8 C7 C12 C11 0.0 . . . . ?
 C7 S1 N1 C4 -82.4(6) . . . . ?
 C7 S1 N1 C3 72.2(5) . . . . ?
 C7 C12 C11 C10 0.0 . . . . ?
 C12 C11 C10 C13 177.1(5) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C10 C9 C8 C7 0.0 . . . . ?
 N1 S1 C7 C8 -93.6(4) . . . . ?
 N1 S1 C7 C12 82.5(4) . . . . ?
 N1 C4 C5 C6 176.6(14) . . . . ?
 N1 C3 C2 C1 -174.4(9) . . . . ?
 C49 C48 C47 S3 -175.3(4) . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C48 C49 C44 C43 176.4(5) . . . . ?
 C48 C49 C44 C45 0.0 . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 S3 N3 C52 71.4(8) . . . . ?
 C47 S3 N3 C53 -75.3(8) . . . . ?
 C47 C46 C45 C44 0.0 . . . . ?
 C46 C45 C44 C43 -176.3(5) . . . . ?
 C46 C45 C44 C49 0.0 . . . . ?
 C44 C49 C48 C47 0.0 . . . . ?
 N3 S3 C47 C48 85.0(5) . . . . ?
 N3 S3 C47 C46 -90.3(5) . . . . ?
 N3 C52 C51 C50 -176.5(14) . . . . ?
 N3 C53 C54 C56 56(3) . . . . ?
 N3 C53 C54 C57 168.7(19) . . . . ?
 N2 S2 C31 C32 87.4(6) . . . . ?
 N2 S2 C31 C30 -88.6(7) . . . . ?
 N2 C36 C35 C34 177.8(13) . . . . ?
 N2 C37 C38 C39 -173.4(16) . . . . ?
 C4 N1 C3 C2 -100.1(10) . . . . ?
 C3 N1 C4 C5 83.7(11) . . . . ?
 C59 C58 N4 C62 0.0 . . . . ?
 C59 C60 C63 C64 164.3(12) . . . . ?
 C58 C59 C60 C61 0.0 . . . . ?
 C58 C59 C60 C63 178.0(8) . . . . ?
 C58 N4 C62 C61 0.0 . . . . ?
 N4 C62 C61 C60 0.0 . . . . ?
 C62 C61 C60 C59 0.0 . . . . ?
 C62 C61 C60 C63 -177.7(9) . . . . ?
 C61 C60 C63 C64 -17.8(17) . . . . ?
 C60 C59 C58 N4 0.0 . . . . ?
 C60 C63 C64 C65 -178.9(10) . . . . ?
 C36 N2 C37 C38 93.0(17) . . . . ?
 C52 N3 C53 C54 89.4(15) . . . . ?
 C37 N2 C36 C35 -105.4(13) . . . . ?
 C32 C33 C28 C27 -179.7(5) . . . . ?
 C32 C33 C28 C29 0.0 . . . . ?
 C33 C32 C31 S2 -176.0(5) . . . . ?
 C33 C32 C31 C30 0.0 . . . . ?
 C33 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 C29 C30 C31 S2 175.9(5) . . . . ?
 C29 C30 C31 C32 0.0 . . . . ?
 C31 S2 N2 C36 71.7(9) . . . . ?
 C31 S2 N2 C37 -71.3(11) . . . . ?
 C31 C32 C33 C28 0.0 . . . . ?
 C63 C64 C65 C69 160.7(13) . . . . ?
 C63 C64 C65 C66 -24.0(19) . . . . ?
 C53 N3 C52 C51 -107.3(13) . . . . ?
 C64 C65 C66 C67 -175.2(10) . . . . ?
 N5 C68 C69 C65 0.0 . . . . ?
 C68 N5 C67 C66 0.0 . . . . ?
 C68 C69 C65 C64 175.4(10) . . . . ?
 C68 C69 C65 C66 0.0 . . . . ?
 C69 C65 C66 C67 0.0 . . . . ?
 C65 C66 C67 N5 0.0 . . . . ?
 C67 N5 C68 C69 0.0 . . . . ?
 O20 S2 N2 C36 -43.9(10) . . . . ?
 O20 S2 N2 C37 173.1(10) . . . . ?
 O20 S2 C31 C32 -157.5(6) . . . . ?
 O20 S2 C31 C30 26.5(7) . . . . ?
 O21 S2 N2 C36 -175.0(9) . . . . ?
 O21 S2 N2 C37 41.9(11) . . . . ?
 O21 S2 C31 C32 -26.8(7) . . . . ?
 O21 S2 C31 C30 157.3(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 -0.004 -0.025 0.366 16.6 0.0 ?
 2 0.004 0.025 0.634 16.6 0.0 ?
 3 -0.250 0.250 0.000 377.7 19.3 ?
 4 0.059 0.292 0.843 26.0 1.7 ?
 5 0.025 0.496 0.634 16.6 0.0 ?
 6 -0.025 0.504 0.366 16.6 0.0 ?
 7 -0.059 0.708 0.157 26.0 2.5 ?
 8 0.250 0.750 1.000 377.7 19.3 ?
 9 0.208 0.059 0.843 26.0 1.7 ?
 10 0.250 0.250 0.396 85.2 26.0 ?
 11 0.250 0.750 0.500 17.0 0.5 ?
 12 0.292 0.441 0.843 26.0 1.7 ?
 13 0.441 0.208 0.843 26.0 2.1 ?
 14 0.475 0.004 0.634 16.6 0.0 ?
 15 0.496 0.475 0.634 16.6 0.0 ?
 16 0.504 0.525 0.366 16.6 0.0 ?
 17 0.525 -0.004 0.366 16.6 0.0 ?
 18 0.559 0.792 0.157 26.0 1.7 ?
 19 0.708 0.559 0.157 26.0 2.0 ?
 20 0.750 0.750 0.604 85.2 25.9 ?
 21 0.750 0.250 0.500 17.0 0.5 ?
 22 0.792 0.941 0.157 26.0 2.1 ?

_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  2.125
_oxdiff_exptl_absorpt_empirical_full_min  0.534
# start Validation Reply Form
_vrf_PLAT220_SAlOC-1@G13
;
PROBLEM:  NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        7.7 Ratio
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. Some refined commands such as DELU, SIMU and 
ISOR were used to address such abnormal Ueq value, but failed. After 
inspection, this does not affect the correct assignment of atom types.
;
_vrf_PLAT971_SAlOC-1@G13
;
PROBLEM:  Check Calcd Resid. Dens.  0.93Ang From Pb1             3.35 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT973_SAlOC-1@G13
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb2       1.80 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