data_SAlOC-1@G6
_audit_creation_date               2024-08-01
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C216 H358 Al32 N12 O110 Pb6 S12, 3(C9 H12)'
_chemical_formula_sum              'C243 H394 Al32 N12 O110 Pb6 S12'
_chemical_formula_weight           7734.90
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     30.0301(3)
_cell_length_b                     30.0301(3)
_cell_length_c                     19.2959(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17401.2(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      21381
_cell_measurement_temperature      100.00(13)
_cell_measurement_theta_max        59.7350
_cell_measurement_theta_min        2.3960
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.248
_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      1.476
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7832
_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    0.0463
_diffrn_reflns_av_unetI/netI       0.0405
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         34
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -35
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              50716
_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           2.366
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(13)
_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     85.00 123.00   0.50    0.50    --   75.38-140.00  58.00   76
  2  ω     25.00 111.00   0.50    0.50    --   75.38-125.00 -30.00  172
  3  ω     -8.00  17.00   0.50    0.10    --   -1.25 -99.00-180.00   50
  4  ω     -8.00  26.00   0.50    0.10    --   -1.25 -99.00-150.00   68
  5  ω     -8.00  37.00   0.50    0.10    --   -1.25 -99.00 -30.00   90
  6  ω    -71.00 -10.00   0.50    0.50    --  -77.88  38.00  90.00  122
  7  ω   -128.00-100.00   0.50    0.50    --  -77.88 -99.00-120.00   56
  8  ω   -147.00 -88.00   0.50    0.50    --  -77.88 -99.00-180.00  118
  9  ω   -149.00-115.00   0.50    0.50    --  -77.88-122.00 136.00   68
;
_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        -0.0016089000
_diffrn_orient_matrix_UB_12        0.0047403000
_diffrn_orient_matrix_UB_13        0.0689740000
_diffrn_orient_matrix_UB_21        -0.0445199000
_diffrn_orient_matrix_UB_22        0.0015894000
_diffrn_orient_matrix_UB_23        -0.0027797000
_diffrn_orient_matrix_UB_31        -0.0017815000
_diffrn_orient_matrix_UB_32        -0.0443232000
_diffrn_orient_matrix_UB_33        0.0072437000
_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                  10743
_reflns_number_total               14796
_reflns_odcompleteness_completeness  99.91
_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           1.948
_refine_diff_density_min           -0.690
_refine_diff_density_rms           0.128
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       934
_refine_ls_number_reflns           14796
_refine_ls_number_restraints       328
_refine_ls_R_factor_all            0.0824
_refine_ls_R_factor_gt             0.0635
_refine_ls_restrained_S_all        1.041
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1380P)²+3.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1864
_refine_ls_wR_factor_ref           0.2018
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C51
 1.49 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 N1-C4
 1.49 with sigma of 0.02
 C63-C57
 1.5 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C35-C34
 1.5 with sigma of 0.02
 C47-C49
 1.5 with sigma of 0.02
 N3-C50
 1.49 with sigma of 0.02
 C38-C37
 1.5 with sigma of 0.02
 C49-C50
 1.5 with sigma of 0.02
 C35-C36
 1.5 with sigma of 0.02
 C52-C51
 1.5 with sigma of 0.02
 C39-C38
 1.5 with sigma of 0.02
 C53-C52
 1.5 with sigma of 0.02
 N2-C37
 1.49 with sigma of 0.02
 N2-C36
 1.49 with sigma of 0.02
 C61-C59
 1.5 with sigma of 0.02
 C65-C58
 1.5 with sigma of 0.02
 C60-C58
 2.5 with sigma of 0.02
 C59-C62
 2.5 with sigma of 0.02
 C64-C58
 2.5 with sigma of 0.02
 C59-C60
 2.5 with sigma of 0.02
 N1-C2
 2.5 with sigma of 0.04
 C1-C3
 2.5 with sigma of 0.04
3. Restrained planarity
 C59, C61, C62, C57, C63, C64, C65, C60, C58
 with sigma of 0.1
4. Rigid bond restraints
 C6, C5, C4, C3, C2, C1, C56, C55, C54, C53, C52, C51, C50, C49, C47, C48, C57,
  C63, C62, C64, C60, C65, C58, C61, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, O2, O18, O17, O23, O24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C56 \\sim C55 \\sim C54
\\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C49 \\sim C47 \\sim C48 \\sim C57
\\sim C63 \\sim C62 \\sim C64 \\sim C60 \\sim C65 \\sim C58 \\sim C61 \\sim
C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim O18 \\sim O17 \\sim O23 \\sim O24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C6, C5, C4, C3, C2, C1, C56, C55, C54, C53, C52, C51, C50, C49, C47, C48, C57,
  C63, C62, C64, C60, C65, C58, C61, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Fixed Sof: H49A(0.25) H49B(0.25) C61(0.75) C60(0.75) H60(0.75) C65(0.75)
 C64(0.75) H64(0.75) C63(0.75) C62(0.75) H62(0.75) C47(0.75) H47A(0.75)
 H47B(0.75) H47C(0.75) C57(0.75) H57A(0.75) H57B(0.75) H57C(0.75) C59(0.75)
 H59A(0.75) H59B(0.75) H59C(0.75) C58(0.75) H58A(0.75) H58B(0.75) H58C(0.75)
 C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
8.a Riding coordinates:
 O8(H8), O29(H29), C4(H4A,H4B), C47(H47A,H47B,H47C), C57(H57A,H57B,H57C),
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C2(H2A,H2B), C48(H48A,H48B,H48C)
8.b Ternary CH refined with riding coordinates:
 C19(H19), C25(H25), C22(H22), C15(H15), C55(H55)
8.c Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C35(H35A,H35B), C38(H38A,H38B), C51(H51A,
 H51B), C50(H50A,H50B), C52(H52A,H52B), C49(H49A,H49B), C5(H5A,H5B), C3(H3A,H3B)
8.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29A), C33(H33), C32(H32), C12(H12), C11(H11), C9(H9), C8(H8A),
 C45(H45), C46(H46), C42(H42), C43(H43), C60(H60), C64(H64), C62(H62)
8.e Fitted hexagon refined as free rotating group:
 C31(C30,C29,C28,C33,C32), C7(C12,C11,C10,C9,C8), C45(C46,C41,C42,C43,C44),
 C61(C60,C65,C64,C63,C62)
8.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C34(H34A,H34B,
 H34C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C17(H17A,
 H17B,H17C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C54(H54A,H54B,H54C),
 C59(H59A,H59B,H59C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C58(H58A,H58B,
 H58C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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 0.750000 0.750000 0.98809(3) 0.06577(18) Uani 1 4 d S T P . .
 Pb2 Pb 0.52532(2) 0.68535(2) 0.62671(2) 0.06363(14) Uani 1 1 d . . . . .
 Pb3 Pb 0.750000 0.750000 0.24382(3) 0.0812(2) Uani 1 4 d S T P . .
 Al00 Al 0.68572(6) 0.73217(6) 0.84733(10) 0.0558(5) Uani 1 1 d . . . . .
 S2 S 0.36182(7) 0.90881(7) 0.39114(12) 0.0775(5) Uani 1 1 d . . . . .
 Al Al 0.64284(6) 0.80991(6) 0.75565(11) 0.0560(5) Uani 1 1 d . . . . .
 Al2 Al 0.59741(7) 0.76953(7) 0.61577(11) 0.0583(5) Uani 1 1 d . . . . .
 Al1 Al 0.60975(6) 0.71066(6) 0.72655(11) 0.0559(5) Uani 1 1 d . . . . .
 Al3 Al 0.65332(7) 0.86937(7) 0.61553(11) 0.0577(5) Uani 1 1 d . . . . .
 Al4 Al 0.62240(7) 0.82061(7) 0.50475(12) 0.0628(5) Uani 1 1 d . . . . .
 Al0B Al 0.71666(7) 0.86674(7) 0.47702(11) 0.0632(5) Uani 1 1 d . . . . .
 Al5 Al 0.78180(8) 0.80766(8) 0.38425(12) 0.0687(6) Uani 1 1 d . . . . .
 S1 S 0.43262(8) 0.92424(10) 0.99367(17) 0.1112(9) Uani 1 1 d . . . . .
 S3 S 0.74081(14) 1.09815(17) 0.2314(2) 0.1485(15) Uani 1 1 d . . . . .
 O5 O 0.68453(13) 0.78681(13) 0.8100(2) 0.0543(10) Uani 1 1 d . . . . .
 O13 O 0.66642(14) 0.85167(13) 0.7049(2) 0.0570(10) Uani 1 1 d . . . . .
 O11 O 0.59734(14) 0.70655(14) 0.6298(2) 0.0570(11) Uani 1 1 d . . . . .
 O6 O 0.750000 0.750000 0.8719(4) 0.052(2) Uani 1 4 d S T P . .
 O8 O 0.63011(14) 0.71644(13) 0.8168(2) 0.0580(11) Uani 1 1 d . . . . .
 H8 H 0.617059 0.700529 0.848556 0.070 Uiso 1 1 d R U . . .
 O12 O 0.62004(13) 0.76806(13) 0.7053(2) 0.0533(10) Uani 1 1 d . . . . .
 O15 O 0.56945(16) 0.84412(15) 0.4736(3) 0.0682(12) Uani 1 1 d . . . . .
 O4 O 0.59899(15) 0.83190(14) 0.8076(3) 0.0651(12) Uani 1 1 d . . . . .
 O25 O 0.76285(15) 0.87954(14) 0.5278(2) 0.0639(11) Uani 1 1 d . . . . .
 O14 O 0.60890(14) 0.82842(14) 0.6001(3) 0.0615(11) Uani 1 1 d . . . . .
 O26 O 0.72955(15) 0.81994(15) 0.4238(3) 0.0665(12) Uani 1 1 d . . . . .
 O7 O 0.67769(15) 0.73033(15) 0.9388(2) 0.0609(11) Uani 1 1 d . . . . .
 O19 O 0.62416(15) 0.92147(16) 0.6171(2) 0.0652(12) Uani 1 1 d . . . . .
 O27 O 0.750000 0.750000 0.3597(5) 0.065(2) Uani 1 4 d S T P . .
 O29 O 0.80995(15) 0.85760(16) 0.4153(3) 0.0684(12) Uani 1 1 d . . . . .
 H29 H 0.827501 0.872273 0.383811 0.082 Uiso 1 1 d R U . . .
 O9 O 0.55400(15) 0.69461(15) 0.7438(2) 0.0642(12) Uani 1 1 d . . . . .
 O10 O 0.53828(14) 0.76610(15) 0.6165(2) 0.0619(12) Uani 1 1 d . . . . .
 O20 O 0.66945(14) 0.85459(15) 0.5256(2) 0.0628(11) Uani 1 1 d . . . . .
 O22 O 0.70907(16) 0.91092(17) 0.4163(3) 0.0730(13) Uani 1 1 d . . . . .
 O3 O 0.63637(18) 0.88328(18) 0.8699(3) 0.0736(14) Uani 1 1 d . . . . .
 O18 O 0.35201(18) 0.93344(17) 0.4519(3) 0.0841(15) Uani 1 1 d . . . . .
 O21 O 0.68901(19) 0.96263(19) 0.4925(4) 0.0847(16) Uani 1 1 d . . . . .
 O28 O 0.78668(18) 0.81513(19) 0.2934(3) 0.0838(15) Uani 1 1 d . . . . .
 O17 O 0.3561(2) 0.92918(18) 0.3241(3) 0.0908(17) Uani 1 1 d . . . . .
 O2 O 0.3957(2) 0.9104(2) 0.9566(4) 0.1015(19) Uani 1 1 d . . . . .
 O16 O 0.5667(2) 0.8256(2) 0.3606(3) 0.0974(19) Uani 1 1 d . . . . .
 N2 N 0.3316(2) 0.8648(2) 0.3926(4) 0.085(2) Uani 1 1 d D . . . .
 C27 C 0.5500(3) 0.8425(2) 0.4140(4) 0.0698(19) Uani 1 1 d . . . . .
 C31 C 0.41728(12) 0.89166(17) 0.3982(3) 0.075(2) Uani 1 1 d G . . . .
 C30 C 0.44129(15) 0.89950(16) 0.4585(2) 0.074(2) Uani 1 1 d G . . . .
 H30 H 0.427987 0.915370 0.495748 0.088 Uiso 1 1 calc R U . . .
 C29 C 0.48478(15) 0.88411(17) 0.4644(2) 0.0714(19) Uani 1 1 d G . . . .
 H29A H 0.501196 0.889462 0.505703 0.086 Uiso 1 1 calc R U . . .
 C28 C 0.50425(12) 0.86088(17) 0.4100(3) 0.0711(19) Uani 1 1 d G . . . .
 C33 C 0.48023(16) 0.85305(18) 0.3496(2) 0.087(2) Uani 1 1 d G . . . .
 H33 H 0.493542 0.837172 0.312430 0.104 Uiso 1 1 calc R U . . .
 C32 C 0.43675(16) 0.86843(18) 0.3437(2) 0.079(2) Uani 1 1 d G . . . .
 H32 H 0.420333 0.863079 0.302474 0.094 Uiso 1 1 calc R U . . .
 C13 C 0.6014(3) 0.8643(2) 0.8520(4) 0.0652(17) Uani 1 1 d . . . . .
 C40 C 0.7022(3) 0.9517(3) 0.4347(5) 0.0719(19) Uani 1 1 d . . . . .
 N3 N 0.7007(4) 1.0972(4) 0.1716(6) 0.146(4) Uani 1 1 d D . . . .
 C19 C 0.5290(2) 0.6911(3) 0.8067(5) 0.078(2) Uani 1 1 d . . . . .
 H19 H 0.549002 0.697008 0.847124 0.093 Uiso 1 1 calc R U . . .
 C25 C 0.5772(3) 0.9289(3) 0.6100(5) 0.078(2) Uani 1 1 d . . . . .
 H25 H 0.565046 0.908554 0.573671 0.094 Uiso 1 1 calc R U . . .
 C22 C 0.5055(3) 0.8000(3) 0.6050(5) 0.076(2) Uani 1 1 d . . . . .
 H22 H 0.520100 0.826778 0.584183 0.092 Uiso 1 1 calc R U . . .
 C15 C 0.6360(3) 0.7278(3) 0.9752(4) 0.085(2) Uani 1 1 d . . . . .
 H15 H 0.618123 0.703884 0.952244 0.103 Uiso 1 1 calc R U . . .
 C36 C 0.3301(3) 0.8397(3) 0.4597(5) 0.092(3) Uani 1 1 d D . . . .
 H36A H 0.329150 0.807353 0.449547 0.111 Uiso 1 1 calc R U . . .
 H36B H 0.357770 0.845691 0.485881 0.111 Uiso 1 1 calc R U . . .
 C23 C 0.4710(3) 0.7831(3) 0.5573(6) 0.104(3) Uani 1 1 d . . . . .
 H23A H 0.453986 0.759480 0.580268 0.156 Uiso 1 1 calc R U . . .
 H23B H 0.485175 0.771160 0.515523 0.156 Uiso 1 1 calc R U . . .
 H23C H 0.450904 0.807468 0.544521 0.156 Uiso 1 1 calc R U . . .
 C20 C 0.5095(3) 0.6445(3) 0.8127(5) 0.094(3) Uani 1 1 d . . . . .
 H20A H 0.491036 0.642652 0.854446 0.141 Uiso 1 1 calc R U . . .
 H20B H 0.533715 0.622703 0.815681 0.141 Uiso 1 1 calc R U . . .
 H20C H 0.491221 0.638173 0.771803 0.141 Uiso 1 1 calc R U . . .
 N1 N 0.4314(3) 0.8957(6) 1.0640(6) 0.201(7) Uani 1 1 d D . . . .
 O23 O 0.7383(5) 1.1406(4) 0.2682(6) 0.228(7) Uani 1 1 d . . . . .
 C14 C 0.6095(3) 0.7706(4) 0.9683(6) 0.111(3) Uani 1 1 d . . . . .
 H14A H 0.581795 0.768088 0.994694 0.166 Uiso 1 1 calc R U . . .
 H14B H 0.602616 0.775895 0.919323 0.166 Uiso 1 1 calc R U . . .
 H14C H 0.627155 0.795533 0.986300 0.166 Uiso 1 1 calc R U . . .
 C7 C 0.48117(14) 0.90736(18) 0.9494(3) 0.083(2) Uani 1 1 d G . . . .
 C12 C 0.48098(13) 0.86857(18) 0.9100(3) 0.086(2) Uani 1 1 d G . . . .
 H12 H 0.454334 0.851789 0.905336 0.103 Uiso 1 1 calc R U . . .
 C11 C 0.51978(16) 0.85434(15) 0.8776(3) 0.076(2) Uani 1 1 d G . . . .
 H11 H 0.519653 0.827836 0.850721 0.092 Uiso 1 1 calc R U . . .
 C10 C 0.55877(13) 0.87890(17) 0.8845(3) 0.0675(19) Uani 1 1 d G . . . .
 C9 C 0.55895(14) 0.91768(17) 0.9238(4) 0.099(3) Uani 1 1 d G . . . .
 H9 H 0.585599 0.934466 0.928482 0.119 Uiso 1 1 calc R U . . .
 C8 C 0.52015(17) 0.93191(16) 0.9562(3) 0.110(4) Uani 1 1 d G . . . .
 H8A H 0.520281 0.958419 0.983097 0.132 Uiso 1 1 calc R U . . .
 C45 C 0.7105(3) 1.06382(16) 0.3507(5) 0.139(5) Uani 1 1 d G . . . .
 H45 H 0.703678 1.093912 0.361482 0.167 Uiso 1 1 calc R U . . .
 C46 C 0.7007(2) 1.03027(19) 0.3979(3) 0.104(3) Uani 1 1 d G . . . .
 H46 H 0.687204 1.037440 0.441010 0.125 Uiso 1 1 calc R U . . .
 C41 C 0.7108(2) 0.98624(17) 0.3822(3) 0.080(2) Uani 1 1 d G . . . .
 C42 C 0.7306(2) 0.9757(2) 0.3191(3) 0.096(3) Uani 1 1 d G . . . .
 H42 H 0.737455 0.945651 0.308359 0.115 Uiso 1 1 calc R U . . .
 C43 C 0.7404(2) 1.0093(3) 0.2719(3) 0.129(4) Uani 1 1 d G . . . .
 H43 H 0.753928 1.002122 0.228830 0.155 Uiso 1 1 calc R U . . .
 C44 C 0.7304(3) 1.0533(3) 0.2877(4) 0.121(4) Uani 1 1 d G . . . .
 C34 C 0.2893(4) 0.8230(3) 0.5684(7) 0.124(4) Uani 1 1 d D . . . .
 H34A H 0.284901 0.791801 0.555334 0.187 Uiso 1 1 calc R U . . .
 H34B H 0.264438 0.832824 0.597623 0.187 Uiso 1 1 calc R U . . .
 H34C H 0.317248 0.826039 0.594128 0.187 Uiso 1 1 calc R U . . .
 C37 C 0.3276(3) 0.8375(3) 0.3293(6) 0.104(3) Uani 1 1 d D . . . .
 H37A H 0.348367 0.812035 0.332271 0.125 Uiso 1 1 calc R U . . .
 H37B H 0.336112 0.855695 0.288603 0.125 Uiso 1 1 calc R U . . .
 C35 C 0.2911(3) 0.8513(3) 0.5041(6) 0.106(3) Uani 1 1 d D . . . .
 H35A H 0.263369 0.847215 0.477265 0.127 Uiso 1 1 calc R U . . .
 H35B H 0.293131 0.883070 0.517600 0.127 Uiso 1 1 calc R U . . .
 O1 O 0.4382(3) 0.9687(3) 1.0082(9) 0.257(8) Uani 1 1 d . . . . .
 C38 C 0.2808(3) 0.8204(3) 0.3196(7) 0.114(3) Uani 1 1 d D . . . .
 H38A H 0.280213 0.799417 0.280090 0.137 Uiso 1 1 calc R U . . .
 H38B H 0.271560 0.803959 0.361675 0.137 Uiso 1 1 calc R U . . .
 C21 C 0.4850(5) 0.8123(5) 0.6737(7) 0.156(6) Uani 1 1 d . . . . .
 H21A H 0.453502 0.819529 0.667069 0.234 Uiso 1 1 calc R U . . .
 H21B H 0.500550 0.838275 0.692877 0.234 Uiso 1 1 calc R U . . .
 H21C H 0.487769 0.787217 0.705869 0.234 Uiso 1 1 calc R U . . .
 C18 C 0.4919(3) 0.7251(4) 0.8054(6) 0.124(4) Uani 1 1 d . . . . .
 H18A H 0.472123 0.719034 0.766149 0.185 Uiso 1 1 calc R U . . .
 H18B H 0.504651 0.755031 0.800459 0.185 Uiso 1 1 calc R U . . .
 H18C H 0.474965 0.723433 0.848684 0.185 Uiso 1 1 calc R U . . .
 C51 C 0.7073(7) 1.0652(7) 0.1144(7) 0.207(7) Uani 1 1 d D U . . .
 H51A H 0.679099 1.049434 0.104590 0.249 Uiso 1 1 calc R U . . .
 H51B H 0.730007 1.042879 0.127721 0.249 Uiso 1 1 calc R U . . .
 C26 C 0.5693(4) 0.9751(4) 0.5895(11) 0.178(7) Uani 1 1 d . . . . .
 H26A H 0.538747 0.978219 0.572517 0.266 Uiso 1 1 calc R U . . .
 H26B H 0.590233 0.983342 0.552654 0.266 Uiso 1 1 calc R U . . .
 H26C H 0.573774 0.994665 0.629542 0.266 Uiso 1 1 calc R U . . .
 C17 C 0.6433(4) 0.7134(4) 1.0480(5) 0.122(4) Uani 1 1 d . . . . .
 H17A H 0.660853 0.735933 1.072456 0.182 Uiso 1 1 calc R U . . .
 H17B H 0.659343 0.684965 1.048352 0.182 Uiso 1 1 calc R U . . .
 H17C H 0.614470 0.709707 1.071129 0.182 Uiso 1 1 calc R U . . .
 C24 C 0.5556(4) 0.9179(5) 0.6800(8) 0.141(4) Uani 1 1 d . . . . .
 H24A H 0.552726 0.945196 0.707471 0.211 Uiso 1 1 calc R U . . .
 H24B H 0.574145 0.896426 0.704944 0.211 Uiso 1 1 calc R U . . .
 H24C H 0.525978 0.905090 0.672121 0.211 Uiso 1 1 calc R U . . .
 C39 C 0.2487(4) 0.8574(4) 0.3064(9) 0.154(5) Uani 1 1 d D . . . .
 H39A H 0.258614 0.874682 0.266114 0.230 Uiso 1 1 calc R U . . .
 H39B H 0.247366 0.876887 0.347110 0.230 Uiso 1 1 calc R U . . .
 H39C H 0.219116 0.845023 0.297248 0.230 Uiso 1 1 calc R U . . .
 C55 C 0.8131(6) 0.8454(7) 0.2554(8) 0.190(6) Uani 1 1 d . U . . .
 H55 H 0.816470 0.875024 0.278516 0.228 Uiso 1 1 calc R U . . .
 C50 C 0.6560(5) 1.1121(6) 0.1967(11) 0.194(6) Uani 1 1 d D U . . .
 H50A H 0.641082 1.128347 0.158505 0.232 Uiso 1 1 calc R U . . .
 H50B H 0.660516 1.133529 0.235029 0.232 Uiso 1 1 calc R U . . .
 C4 C 0.3981(6) 0.8601(5) 1.0764(10) 0.197(6) Uani 1 1 d D U . . .
 H4A H 0.406194 0.829773 1.082076 0.236 Uiso 1 1 d R U . . .
 H4B H 0.377594 0.861323 1.037716 0.236 Uiso 1 1 d R U . . .
 C54 C 0.7985(6) 0.8485(6) 0.1829(8) 0.194(6) Uani 1 1 d . U . . .
 H54A H 0.795574 0.818452 0.163483 0.291 Uiso 1 1 calc R U . . .
 H54B H 0.820449 0.865344 0.156133 0.291 Uiso 1 1 calc R U . . .
 H54C H 0.769594 0.863634 0.180779 0.291 Uiso 1 1 calc R U . . .
 C52 C 0.7229(7) 1.0908(7) 0.0491(8) 0.216(6) Uani 1 1 d D U . . .
 H52A H 0.699023 1.111767 0.035508 0.259 Uiso 1 1 calc R U . . .
 H52B H 0.749356 1.108677 0.061588 0.259 Uiso 1 1 calc R U . . .
 C49 C 0.6242(6) 1.0752(6) 0.2223(12) 0.203(6) Uani 1 1 d D U . . .
 H49A H 0.621417 1.051700 0.186485 0.244 Uiso 0.25 1 calc R U P A 2
 H49B H 0.636244 1.061400 0.264966 0.244 Uiso 0.25 1 calc R U P A 2
 O24 O 0.7751(4) 1.0843(4) 0.2000(5) 0.178(5) Uani 1 1 d . . . . .
 C61 C 0.5733(5) 0.9589(5) 0.3124(8) 0.228(6) Uani 0.75 1 d DG U P . .
 C60 C 0.5295(4) 0.9685(5) 0.2945(8) 0.227(6) Uani 0.75 1 d DG U P . .
 H60 H 0.507951 0.973513 0.329687 0.272 Uiso 0.75 1 calc R U P . .
 C65 C 0.5173(4) 0.9707(6) 0.2251(9) 0.227(6) Uani 0.75 1 d DG U P . .
 C64 C 0.5488(6) 0.9634(6) 0.1737(8) 0.230(6) Uani 0.75 1 d DG U P . .
 H64 H 0.540424 0.964889 0.126256 0.276 Uiso 0.75 1 calc R U P . .
 C63 C 0.5926(5) 0.9538(6) 0.1916(9) 0.229(6) Uani 0.75 1 d DG U P . .
 C62 C 0.6048(4) 0.9515(6) 0.2610(10) 0.226(6) Uani 0.75 1 d DG U P . .
 H62 H 0.634775 0.944973 0.273214 0.271 Uiso 0.75 1 calc R U P . .
 C47 C 0.5822(9) 1.0766(11) 0.2677(17) 0.219(9) Uani 0.75 1 d D U P B 1
 H47A H 0.588826 1.090399 0.312522 0.328 Uiso 0.75 1 d R U P B 1
 H47B H 0.571456 1.046139 0.275062 0.328 Uiso 0.75 1 d R U P B 1
 H47C H 0.559216 1.093949 0.243792 0.328 Uiso 0.75 1 d R U P B 1
 C57 C 0.6222(8) 0.9477(10) 0.1278(12) 0.239(9) Uani 0.75 1 d D U P . .
 H57A H 0.608867 0.927081 0.094214 0.359 Uiso 0.75 1 d R U P . .
 H57B H 0.651337 0.936341 0.142204 0.359 Uiso 0.75 1 d R U P . .
 H57C H 0.625747 0.977021 0.106384 0.359 Uiso 0.75 1 d R U P . .
 C59 C 0.5868(7) 0.9575(8) 0.3870(9) 0.224(8) Uani 0.75 1 d D U P . .
 H59A H 0.597279 0.986995 0.401370 0.336 Uiso 0.75 1 calc R U P . .
 H59B H 0.610818 0.935727 0.393099 0.336 Uiso 0.75 1 calc R U P . .
 H59C H 0.561203 0.948832 0.415467 0.336 Uiso 0.75 1 calc R U P . .
 C56 C 0.8617(7) 0.8173(8) 0.2467(11) 0.236(7) Uani 1 1 d . U . . .
 H56A H 0.856504 0.785462 0.254496 0.355 Uiso 1 1 calc R U . . .
 H56B H 0.883243 0.828357 0.280768 0.355 Uiso 1 1 calc R U . . .
 H56C H 0.873472 0.821799 0.199879 0.355 Uiso 1 1 calc R U . . .
 C6 C 0.3209(7) 0.8597(8) 1.1338(12) 0.243(8) Uani 1 1 d D U . . .
 H6A H 0.312411 0.835839 1.102249 0.365 Uiso 1 1 d R U . . .
 H6B H 0.297451 0.883289 1.128729 0.365 Uiso 1 1 d R U . . .
 H6C H 0.321531 0.845739 1.178109 0.365 Uiso 1 1 d R U . . .
 C5 C 0.3643(6) 0.8841(6) 1.1244(10) 0.201(6) Uani 1 1 d D U . . .
 H5A H 0.378156 0.888486 1.170429 0.241 Uiso 1 1 calc R U . . .
 H5B H 0.357923 0.913980 1.104918 0.241 Uiso 1 1 calc R U . . .
 C53 C 0.7341(8) 1.0634(8) -0.0110(10) 0.248(8) Uani 1 1 d D U . . .
 H53A H 0.717740 1.074217 -0.051633 0.373 Uiso 1 1 calc R U . . .
 H53B H 0.725792 1.032359 -0.001857 0.373 Uiso 1 1 calc R U . . .
 H53C H 0.766137 1.065193 -0.019882 0.373 Uiso 1 1 calc R U . . .
 C58 C 0.4698(5) 0.9749(9) 0.2051(13) 0.233(9) Uani 0.75 1 d D U P . .
 H58A H 0.450960 0.966742 0.244582 0.349 Uiso 0.75 1 calc R U P . .
 H58B H 0.463589 0.954908 0.166142 0.349 Uiso 0.75 1 calc R U P . .
 H58C H 0.463609 1.005657 0.191450 0.349 Uiso 0.75 1 calc R U P . .
 C1 C 0.5282(14) 0.8356(13) 1.1102(19) 0.403(16) Uani 1 1 d D U . . .
 H1A H 0.533828 0.846093 1.062943 0.604 Uiso 1 1 d R U . . .
 H1B H 0.530868 0.803083 1.111693 0.604 Uiso 1 1 d R U . . .
 H1C H 0.549908 0.848913 1.141893 0.604 Uiso 1 1 d R U . . .
 C3 C 0.4689(15) 0.8993(12) 1.117(2) 0.400(16) Uani 1 1 d D U . . .
 H3A H 0.493961 0.916243 1.096423 0.480 Uiso 1 1 calc R U . . .
 H3B H 0.458179 0.915687 1.158010 0.480 Uiso 1 1 calc R U . . .
 C2 C 0.4850(12) 0.8537(13) 1.138(2) 0.405(16) Uani 1 1 d D U . . .
 H2A H 0.486615 0.861109 1.186816 0.486 Uiso 1 1 d R U . . .
 H2B H 0.467515 0.829359 1.136386 0.486 Uiso 1 1 d R U . . .
 C48 C 0.582(3) 1.094(3) 0.236(6) 0.210(10) Uani 0.25 1 d . U P B 2
 H48A H 0.582448 1.104399 0.284260 0.314 Uiso 0.25 1 d R U P B 2
 H48B H 0.557638 1.072649 0.229980 0.314 Uiso 0.25 1 d R U P B 2
 H48C H 0.576648 1.119869 0.205410 0.314 Uiso 0.25 1 d R U P B 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 2.242(8) . ?
 Pb1 O7 2.443(4) 3_655 ?
 Pb1 O7 2.443(4) 4_565 ?
 Pb1 O7 2.443(4) . ?
 Pb1 O7 2.443(4) 2_665 ?
 Pb2 Al3 3.313(2) 3_655 ?
 Pb2 O11 2.255(4) . ?
 Pb2 O19 2.442(5) 3_655 ?
 Pb2 O9 2.434(5) . ?
 Pb2 O10 2.464(5) . ?
 Pb2 O21 2.617(7) 3_655 ?
 Pb3 O27 2.237(9) . ?
 Pb3 O28 2.440(6) . ?
 Pb3 O28 2.440(6) 3_655 ?
 Pb3 O28 2.440(6) 4_565 ?
 Pb3 O28 2.440(6) 2_665 ?
 Al00 Al00 2.833(3) 3_655 ?
 Al00 Al00 2.833(3) 4_565 ?
 Al00 O5 1.801(4) 3_655 ?
 Al00 O5 1.792(4) . ?
 Al00 O6 2.059(3) . ?
 Al00 O8 1.833(5) . ?
 Al00 O7 1.783(5) . ?
 S2 O18 1.417(6) . ?
 S2 O17 1.442(6) . ?
 S2 N2 1.604(7) . ?
 S2 C31 1.748(4) . ?
 Al O5 1.775(5) . ?
 Al O13 1.741(5) . ?
 Al O12 1.730(4) . ?
 Al O4 1.782(5) . ?
 Al2 O11 1.911(5) . ?
 Al2 O12 1.857(5) . ?
 Al2 O25 1.844(5) 3_655 ?
 Al2 O14 1.827(5) . ?
 Al2 O10 1.779(5) . ?
 Al1 Al3 2.819(3) 3_655 ?
 Al1 O13 1.811(4) 3_655 ?
 Al1 O11 1.908(5) . ?
 Al1 O8 1.853(5) . ?
 Al1 O12 1.799(4) . ?
 Al1 O9 1.774(5) . ?
 Al3 O13 1.847(5) . ?
 Al3 O11 1.905(5) 4_565 ?
 Al3 O14 1.839(5) . ?
 Al3 O19 1.793(5) . ?
 Al3 O20 1.855(5) . ?
 Al4 O15 1.840(5) . ?
 Al4 O25 1.792(5) 3_655 ?
 Al4 O14 1.898(6) . ?
 Al4 O29 1.855(6) 3_655 ?
 Al4 O20 1.789(5) . ?
 Al0B O25 1.741(5) . ?
 Al0B O26 1.784(5) . ?
 Al0B O20 1.739(5) . ?
 Al0B O22 1.785(5) . ?
 Al5 Al5 2.797(3) 4_565 ?
 Al5 Al5 2.797(3) 3_655 ?
 Al5 O26 1.783(5) . ?
 Al5 O26 1.773(5) 4_565 ?
 Al5 O27 2.033(3) . ?
 Al5 O29 1.823(5) . ?
 Al5 O28 1.773(6) . ?
 S1 O2 1.384(7) . ?
 S1 N1 1.605(14) . ?
 S1 C7 1.765(4) . ?
 S1 O1 1.374(8) . ?
 S3 N3 1.668(11) . ?
 S3 O23 1.461(14) . ?
 S3 C44 1.757(5) . ?
 S3 O24 1.266(10) . ?
 O8 H8 0.8708 . ?
 O15 C27 1.291(9) . ?
 O4 C13 1.298(8) . ?
 O7 C15 1.438(9) . ?
 O19 C25 1.434(9) . ?
 O29 H29 0.9170 . ?
 O9 C19 1.430(10) . ?
 O10 C22 1.433(8) . ?
 O22 C40 1.292(9) . ?
 O3 C13 1.245(9) . ?
 O21 C40 1.229(10) . ?
 O28 C55 1.411(15) . ?
 O16 C27 1.254(9) . ?
 N2 C36 1.500(10) . ?
 N2 C37 1.474(10) . ?
 C27 C28 1.482(8) . ?
 C31 C30 1.3900 . ?
 C31 C32 1.3900 . ?
 C30 H30 0.9500 . ?
 C30 C29 1.3900 . ?
 C29 H29A 0.9500 . ?
 C29 C28 1.3900 . ?
 C28 C33 1.3900 . ?
 C33 H33 0.9500 . ?
 C33 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C13 C10 1.490(8) . ?
 C40 C41 1.472(9) . ?
 N3 C51 1.475(15) . ?
 N3 C50 1.497(15) . ?
 C19 H19 1.0000 . ?
 C19 C20 1.521(11) . ?
 C19 C18 1.513(12) . ?
 C25 H25 1.0000 . ?
 C25 C26 1.461(13) . ?
 C25 C24 1.533(15) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.476(12) . ?
 C22 C21 1.508(15) . ?
 C15 H15 1.0000 . ?
 C15 C14 1.517(13) . ?
 C15 C17 1.486(13) . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C35 1.491(11) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 N1 C4 1.484(15) . ?
 N1 C3 1.52(4) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 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 H8A 0.9500 . ?
 C45 H45 0.9500 . ?
 C45 C46 1.3900 . ?
 C45 C44 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C41 1.3900 . ?
 C41 C42 1.3900 . ?
 C42 H42 0.9500 . ?
 C42 C43 1.3900 . ?
 C43 H43 0.9500 . ?
 C43 C44 1.3900 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C34 C35 1.504(12) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.507(11) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.493(12) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.547(16) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C55 H55 1.0000 . ?
 C55 C54 1.47(2) . ?
 C55 C56 1.70(3) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C49 1.544(16) . ?
 C4 H4A 0.9500 . ?
 C4 H4B 0.9693 . ?
 C4 C5 1.552(15) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.461(16) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C47 1.537(18) . ?
 C49 C48 1.42(9) . ?
 C61 C60 1.3900 . ?
 C61 C62 1.3900 . ?
 C61 C59 1.496(12) . ?
 C60 H60 0.9500 . ?
 C60 C65 1.3900 . ?
 C65 C64 1.3900 . ?
 C65 C58 1.480(12) . ?
 C64 H64 0.9500 . ?
 C64 C63 1.3900 . ?
 C63 C62 1.3900 . ?
 C63 C57 1.529(17) . ?
 C62 H62 0.9500 . ?
 C47 H47A 0.9802 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9797 . ?
 C57 H57A 0.9802 . ?
 C57 H57B 0.9801 . ?
 C57 H57C 0.9799 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C6 H6A 0.9727 . ?
 C6 H6B 1.0036 . ?
 C6 H6C 0.9523 . ?
 C6 C5 1.508(17) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C1 H1A 0.9799 . ?
 C1 H1B 0.9798 . ?
 C1 H1C 0.9802 . ?
 C1 C2 1.507(19) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.511(19) . ?
 C2 H2A 0.9622 . ?
 C2 H2B 0.8994 . ?
 C48 H48A 0.9801 . ?
 C48 H48B 0.9799 . ?
 C48 H48C 0.9799 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O6 Pb1 O7 67.10(10) . . ?
 O6 Pb1 O7 67.10(10) . 4_565 ?
 O6 Pb1 O7 67.10(10) . 3_655 ?
 O6 Pb1 O7 67.10(10) . 2_665 ?
 O7 Pb1 O7 81.29(7) 2_665 4_565 ?
 O7 Pb1 O7 81.29(7) . 4_565 ?
 O7 Pb1 O7 134.2(2) 3_655 4_565 ?
 O7 Pb1 O7 81.29(7) . 3_655 ?
 O7 Pb1 O7 134.2(2) . 2_665 ?
 O7 Pb1 O7 81.29(7) 3_655 2_665 ?
 O11 Pb2 Al3 33.71(12) . 3_655 ?
 O11 Pb2 O19 65.60(16) . 3_655 ?
 O11 Pb2 O9 66.66(15) . . ?
 O11 Pb2 O10 64.71(15) . . ?
 O11 Pb2 O21 83.20(17) . 3_655 ?
 O19 Pb2 Al3 32.00(11) 3_655 3_655 ?
 O19 Pb2 O10 129.13(15) 3_655 . ?
 O19 Pb2 O21 82.31(16) 3_655 3_655 ?
 O9 Pb2 Al3 75.87(11) . 3_655 ?
 O9 Pb2 O19 85.68(15) . 3_655 ?
 O9 Pb2 O10 84.59(15) . . ?
 O9 Pb2 O21 149.86(17) . 3_655 ?
 O10 Pb2 Al3 97.45(11) . 3_655 ?
 O10 Pb2 O21 81.83(16) . 3_655 ?
 O21 Pb2 Al3 79.38(13) 3_655 3_655 ?
 O27 Pb3 O28 66.90(13) . 2_665 ?
 O27 Pb3 O28 66.90(13) . 4_565 ?
 O27 Pb3 O28 66.90(13) . . ?
 O27 Pb3 O28 66.90(13) . 3_655 ?
 O28 Pb3 O28 81.15(9) . 4_565 ?
 O28 Pb3 O28 133.8(3) . 2_665 ?
 O28 Pb3 O28 81.15(9) 2_665 3_655 ?
 O28 Pb3 O28 81.15(9) 2_665 4_565 ?
 O28 Pb3 O28 81.15(9) . 3_655 ?
 O28 Pb3 O28 133.8(3) 4_565 3_655 ?
 Al00 Al00 Al00 90.003(1) 4_565 3_655 ?
 O5 Al00 Al00 38.08(15) . 4_565 ?
 O5 Al00 Al00 37.84(15) 3_655 3_655 ?
 O5 Al00 Al00 117.76(14) 3_655 4_565 ?
 O5 Al00 Al00 117.92(14) . 3_655 ?
 O5 Al00 O5 125.2(3) . 3_655 ?
 O5 Al00 O6 82.71(18) . . ?
 O5 Al00 O6 82.48(18) 3_655 . ?
 O5 Al00 O8 94.8(2) 3_655 . ?
 O5 Al00 O8 95.1(2) . . ?
 O6 Al00 Al00 46.52(5) . 3_655 ?
 O6 Al00 Al00 46.52(5) . 4_565 ?
 O8 Al00 Al00 132.29(17) . 4_565 ?
 O8 Al00 Al00 131.76(16) . 3_655 ?
 O8 Al00 O6 174.5(3) . . ?
 O7 Al00 Al00 95.37(15) . 4_565 ?
 O7 Al00 Al00 95.87(16) . 3_655 ?
 O7 Al00 O5 115.0(2) . . ?
 O7 Al00 O5 115.6(2) . 3_655 ?
 O7 Al00 O6 84.6(3) . . ?
 O7 Al00 O8 100.8(2) . . ?
 O18 S2 O17 119.7(4) . . ?
 O18 S2 N2 107.3(4) . . ?
 O18 S2 C31 106.7(3) . . ?
 O17 S2 N2 107.3(4) . . ?
 O17 S2 C31 108.0(3) . . ?
 N2 S2 C31 107.2(3) . . ?
 O5 Al O4 109.5(2) . . ?
 O13 Al O5 109.1(2) . . ?
 O13 Al O4 110.5(2) . . ?
 O12 Al O5 109.1(2) . . ?
 O12 Al O13 111.6(2) . . ?
 O12 Al O4 107.0(2) . . ?
 O12 Al2 O11 81.09(19) . . ?
 O25 Al2 O11 91.3(2) 3_655 . ?
 O25 Al2 O12 135.8(2) 3_655 . ?
 O14 Al2 O11 169.1(2) . . ?
 O14 Al2 O12 96.2(2) . . ?
 O14 Al2 O25 83.2(2) . 3_655 ?
 O10 Al2 O11 86.6(2) . . ?
 O10 Al2 O12 110.9(2) . . ?
 O10 Al2 O25 112.1(2) . 3_655 ?
 O10 Al2 O14 104.2(2) . . ?
 O13 Al1 Al3 40.06(15) 3_655 3_655 ?
 O13 Al1 O11 81.5(2) 3_655 . ?
 O13 Al1 O8 94.3(2) 3_655 . ?
 O11 Al1 Al3 42.29(14) . 3_655 ?
 O8 Al1 Al3 134.24(16) . 3_655 ?
 O8 Al1 O11 171.8(2) . . ?
 O12 Al1 Al3 111.95(17) . 3_655 ?
 O12 Al1 O13 122.7(2) . 3_655 ?
 O12 Al1 O11 82.7(2) . . ?
 O12 Al1 O8 93.9(2) . . ?
 O9 Al1 Al3 100.76(17) . 3_655 ?
 O9 Al1 O13 116.6(2) . 3_655 ?
 O9 Al1 O11 89.0(2) . . ?
 O9 Al1 O8 99.2(2) . . ?
 O9 Al1 O12 117.7(2) . . ?
 Al1 Al3 Pb2 63.95(6) 4_565 4_565 ?
 O13 Al3 Pb2 98.75(15) . 4_565 ?
 O13 Al3 Al1 39.14(14) . 4_565 ?
 O13 Al3 O11 80.6(2) . 4_565 ?
 O13 Al3 O20 138.5(2) . . ?
 O11 Al3 Pb2 41.07(13) 4_565 4_565 ?
 O11 Al3 Al1 42.36(14) 4_565 4_565 ?
 O14 Al3 Pb2 149.29(16) . 4_565 ?
 O14 Al3 Al1 135.66(18) . 4_565 ?
 O14 Al3 O13 96.5(2) . . ?
 O14 Al3 O11 169.4(2) . 4_565 ?
 O14 Al3 O20 83.0(2) . . ?
 O19 Al3 Pb2 46.19(16) . 4_565 ?
 O19 Al3 Al1 95.22(17) . 4_565 ?
 O19 Al3 O13 109.8(2) . . ?
 O19 Al3 O11 87.1(2) . 4_565 ?
 O19 Al3 O14 103.4(2) . . ?
 O19 Al3 O20 110.6(2) . . ?
 O20 Al3 Pb2 102.33(16) . 4_565 ?
 O20 Al3 Al1 127.18(17) . 4_565 ?
 O20 Al3 O11 92.4(2) . 4_565 ?
 O15 Al4 O14 94.8(2) . . ?
 O15 Al4 O29 92.4(2) . 3_655 ?
 O25 Al4 O15 115.1(2) 3_655 . ?
 O25 Al4 O14 82.7(2) 3_655 . ?
 O25 Al4 O29 94.3(2) 3_655 3_655 ?
 O29 Al4 O14 172.7(2) 3_655 . ?
 O20 Al4 O15 122.5(2) . . ?
 O20 Al4 O25 121.5(2) . 3_655 ?
 O20 Al4 O14 83.1(2) . . ?
 O20 Al4 O29 93.0(2) . 3_655 ?
 O25 Al0B O26 109.0(2) . . ?
 O25 Al0B O22 107.9(2) . . ?
 O26 Al0B O22 103.6(3) . . ?
 O20 Al0B O25 113.1(2) . . ?
 O20 Al0B O26 108.8(2) . . ?
 O20 Al0B O22 114.0(2) . . ?
 Al5 Al5 Al5 90.0 3_655 4_565 ?
 O26 Al5 Al5 38.27(18) 4_565 4_565 ?
 O26 Al5 Al5 116.29(16) . 4_565 ?
 O26 Al5 Al5 38.01(18) . 3_655 ?
 O26 Al5 Al5 116.45(16) 4_565 3_655 ?
 O26 Al5 O26 121.0(3) 4_565 . ?
 O26 Al5 O27 82.1(2) . . ?
 O26 Al5 O27 82.3(2) 4_565 . ?
 O26 Al5 O29 94.5(2) 4_565 . ?
 O26 Al5 O29 95.6(2) . . ?
 O26 Al5 O28 116.8(3) 4_565 . ?
 O27 Al5 Al5 46.55(6) . 3_655 ?
 O27 Al5 Al5 46.55(6) . 4_565 ?
 O29 Al5 Al5 131.4(2) . 4_565 ?
 O29 Al5 Al5 132.4(2) . 3_655 ?
 O29 Al5 O27 174.3(3) . . ?
 O28 Al5 Al5 96.6(2) . 3_655 ?
 O28 Al5 Al5 95.6(2) . 4_565 ?
 O28 Al5 O26 118.0(3) . . ?
 O28 Al5 O27 85.2(3) . . ?
 O28 Al5 O29 100.5(3) . . ?
 O2 S1 N1 105.0(6) . . ?
 O2 S1 C7 109.0(3) . . ?
 N1 S1 C7 105.9(5) . . ?
 O1 S1 O2 119.7(7) . . ?
 O1 S1 N1 110.4(10) . . ?
 O1 S1 C7 106.1(4) . . ?
 N3 S3 C44 106.6(4) . . ?
 O23 S3 N3 108.3(7) . . ?
 O23 S3 C44 111.0(6) . . ?
 O24 S3 N3 104.5(8) . . ?
 O24 S3 O23 124.1(9) . . ?
 O24 S3 C44 101.0(6) . . ?
 Al00 O5 Al00 104.1(2) . 4_565 ?
 Al O5 Al00 127.5(2) . . ?
 Al O5 Al00 128.1(2) . 4_565 ?
 Al O13 Al1 129.0(3) . 4_565 ?
 Al O13 Al3 130.2(3) . . ?
 Al1 O13 Al3 100.8(2) 4_565 . ?
 Al2 O11 Pb2 106.1(2) . . ?
 Al1 O11 Pb2 103.4(2) . . ?
 Al1 O11 Al2 94.3(2) . . ?
 Al3 O11 Pb2 105.2(2) 3_655 . ?
 Al3 O11 Al2 144.0(3) 3_655 . ?
 Al3 O11 Al1 95.3(2) 3_655 . ?
 Al00 O6 Pb1 103.3(2) 3_655 . ?
 Al00 O6 Pb1 103.3(2) . . ?
 Al00 O6 Pb1 103.3(2) 4_565 . ?
 Al00 O6 Pb1 103.3(2) 2_665 . ?
 Al00 O6 Al00 153.4(4) 3_655 4_565 ?
 Al00 O6 Al00 153.4(4) . 2_665 ?
 Al00 O6 Al00 86.96(10) 3_655 2_665 ?
 Al00 O6 Al00 86.96(10) . 3_655 ?
 Al00 O6 Al00 86.95(10) . 4_565 ?
 Al00 O6 Al00 86.96(10) 2_665 4_565 ?
 Al00 O8 Al1 128.8(3) . . ?
 Al00 O8 H8 108.9 . . ?
 Al1 O8 H8 117.5 . . ?
 Al O12 Al2 130.6(3) . . ?
 Al O12 Al1 129.5(3) . . ?
 Al1 O12 Al2 99.9(2) . . ?
 C27 O15 Al4 131.9(5) . . ?
 C13 O4 Al 127.5(5) . . ?
 Al4 O25 Al2 97.8(2) 4_565 4_565 ?
 Al0B O25 Al2 133.4(3) . 4_565 ?
 Al0B O25 Al4 128.7(3) . 4_565 ?
 Al2 O14 Al3 139.2(3) . . ?
 Al2 O14 Al4 94.7(2) . . ?
 Al3 O14 Al4 94.9(2) . . ?
 Al5 O26 Al0B 128.3(3) 3_655 . ?
 Al5 O26 Al0B 126.9(3) . . ?
 Al5 O26 Al5 103.7(3) 3_655 . ?
 Al00 O7 Pb1 104.9(2) . . ?
 C15 O7 Pb1 126.6(4) . . ?
 C15 O7 Al00 127.1(5) . . ?
 Al3 O19 Pb2 101.8(2) . 4_565 ?
 C25 O19 Pb2 130.2(4) . 4_565 ?
 C25 O19 Al3 127.9(5) . . ?
 Al5 O27 Pb3 103.5(3) 4_565 . ?
 Al5 O27 Pb3 103.5(3) . . ?
 Al5 O27 Pb3 103.5(3) 3_655 . ?
 Al5 O27 Pb3 103.5(3) 2_665 . ?
 Al5 O27 Al5 86.90(12) 4_565 . ?
 Al5 O27 Al5 153.1(5) 4_565 3_655 ?
 Al5 O27 Al5 153.1(5) 2_665 . ?
 Al5 O27 Al5 86.89(12) 3_655 . ?
 Al5 O27 Al5 86.89(12) 2_665 4_565 ?
 Al5 O27 Al5 86.89(12) 2_665 3_655 ?
 Al4 O29 H29 111.2 4_565 . ?
 Al5 O29 Al4 130.7(3) . 4_565 ?
 Al5 O29 H29 116.4 . . ?
 Al1 O9 Pb2 101.0(2) . . ?
 C19 O9 Pb2 126.4(4) . . ?
 C19 O9 Al1 132.4(5) . . ?
 Al2 O10 Pb2 102.4(2) . . ?
 C22 O10 Pb2 127.1(4) . . ?
 C22 O10 Al2 130.0(5) . . ?
 Al4 O20 Al3 98.1(2) . . ?
 Al0B O20 Al3 131.9(3) . . ?
 Al0B O20 Al4 129.9(3) . . ?
 C40 O22 Al0B 123.0(5) . . ?
 C40 O21 Pb2 161.6(5) . 4_565 ?
 Al5 O28 Pb3 104.4(3) . . ?
 C55 O28 Pb3 124.5(9) . . ?
 C55 O28 Al5 129.9(9) . . ?
 C36 N2 S2 116.5(6) . . ?
 C37 N2 S2 119.3(7) . . ?
 C37 N2 C36 115.7(8) . . ?
 O15 C27 C28 116.9(7) . . ?
 O16 C27 O15 124.5(7) . . ?
 O16 C27 C28 118.6(7) . . ?
 C30 C31 S2 120.6(3) . . ?
 C30 C31 C32 120.0 . . ?
 C32 C31 S2 119.3(3) . . ?
 C31 C30 H30 120.0 . . ?
 C29 C30 C31 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C30 C29 H29A 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C28 C29 H29A 120.0 . . ?
 C29 C28 C27 122.5(5) . . ?
 C33 C28 C27 117.5(4) . . ?
 C33 C28 C29 120.0 . . ?
 C28 C33 H33 120.0 . . ?
 C32 C33 C28 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C33 C32 H32 120.0 . . ?
 O4 C13 C10 116.8(6) . . ?
 O3 C13 O4 124.9(7) . . ?
 O3 C13 C10 118.3(6) . . ?
 O22 C40 C41 116.8(8) . . ?
 O21 C40 O22 123.6(7) . . ?
 O21 C40 C41 119.6(7) . . ?
 C51 N3 S3 115.6(13) . . ?
 C51 N3 C50 123.9(13) . . ?
 C50 N3 S3 114.8(11) . . ?
 O9 C19 H19 109.6 . . ?
 O9 C19 C20 109.5(7) . . ?
 O9 C19 C18 108.8(8) . . ?
 C20 C19 H19 109.6 . . ?
 C18 C19 H19 109.6 . . ?
 C18 C19 C20 109.8(8) . . ?
 O19 C25 H25 109.3 . . ?
 O19 C25 C26 109.4(7) . . ?
 O19 C25 C24 107.4(8) . . ?
 C26 C25 H25 109.3 . . ?
 C26 C25 C24 112.0(11) . . ?
 C24 C25 H25 109.3 . . ?
 O10 C22 H22 109.5 . . ?
 O10 C22 C23 109.6(7) . . ?
 O10 C22 C21 108.5(8) . . ?
 C23 C22 H22 109.5 . . ?
 C23 C22 C21 110.2(9) . . ?
 C21 C22 H22 109.5 . . ?
 O7 C15 H15 106.8 . . ?
 O7 C15 C14 111.6(7) . . ?
 O7 C15 C17 110.4(7) . . ?
 C14 C15 H15 106.8 . . ?
 C17 C15 H15 106.8 . . ?
 C17 C15 C14 114.1(8) . . ?
 N2 C36 H36A 108.8 . . ?
 N2 C36 H36B 108.8 . . ?
 H36A C36 H36B 107.7 . . ?
 C35 C36 N2 113.7(7) . . ?
 C35 C36 H36A 108.8 . . ?
 C35 C36 H36B 108.8 . . ?
 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 . . ?
 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 . . ?
 C4 N1 S1 122.4(11) . . ?
 C4 N1 C3 116(2) . . ?
 C3 N1 S1 120.8(18) . . ?
 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 . . ?
 C12 C7 S1 120.1(3) . . ?
 C12 C7 C8 120.0 . . ?
 C8 C7 S1 119.8(3) . . ?
 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 . . ?
 C11 C10 C13 121.8(4) . . ?
 C9 C10 C13 118.2(4) . . ?
 C9 C10 C11 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C7 C8 H8A 120.0 . . ?
 C9 C8 C7 120.0 . . ?
 C9 C8 H8A 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C46 C45 C44 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C45 C46 C41 120.0 . . ?
 C41 C46 H46 120.0 . . ?
 C46 C41 C40 118.8(6) . . ?
 C42 C41 C40 121.2(6) . . ?
 C42 C41 C46 120.0 . . ?
 C41 C42 H42 120.0 . . ?
 C41 C42 C43 120.0 . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 H43 120.0 . . ?
 C44 C43 C42 120.0 . . ?
 C44 C43 H43 120.0 . . ?
 C45 C44 S3 116.3(6) . . ?
 C43 C44 S3 123.7(6) . . ?
 C43 C44 C45 120.0 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C35 C34 H34A 109.5 . . ?
 C35 C34 H34B 109.5 . . ?
 C35 C34 H34C 109.5 . . ?
 N2 C37 H37A 109.3 . . ?
 N2 C37 H37B 109.3 . . ?
 N2 C37 C38 111.6(8) . . ?
 H37A C37 H37B 108.0 . . ?
 C38 C37 H37A 109.3 . . ?
 C38 C37 H37B 109.3 . . ?
 C36 C35 C34 111.8(8) . . ?
 C36 C35 H35A 109.3 . . ?
 C36 C35 H35B 109.3 . . ?
 C34 C35 H35A 109.3 . . ?
 C34 C35 H35B 109.3 . . ?
 H35A C35 H35B 107.9 . . ?
 C37 C38 H38A 109.3 . . ?
 C37 C38 H38B 109.3 . . ?
 H38A C38 H38B 108.0 . . ?
 C39 C38 C37 111.6(9) . . ?
 C39 C38 H38A 109.3 . . ?
 C39 C38 H38B 109.3 . . ?
 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 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 N3 C51 H51A 109.9 . . ?
 N3 C51 H51B 109.9 . . ?
 N3 C51 C52 109.1(15) . . ?
 H51A C51 H51B 108.3 . . ?
 C52 C51 H51A 109.9 . . ?
 C52 C51 H51B 109.9 . . ?
 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 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 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 . . ?
 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 . . ?
 O28 C55 H55 113.5 . . ?
 O28 C55 C54 111.5(15) . . ?
 O28 C55 C56 102.4(14) . . ?
 C54 C55 H55 113.5 . . ?
 C54 C55 C56 101.2(15) . . ?
 C56 C55 H55 113.5 . . ?
 N3 C50 H50A 108.2 . . ?
 N3 C50 H50B 108.2 . . ?
 N3 C50 C49 116.3(14) . . ?
 H50A C50 H50B 107.4 . . ?
 C49 C50 H50A 108.2 . . ?
 C49 C50 H50B 108.2 . . ?
 N1 C4 H4A 122.5 . . ?
 N1 C4 H4B 106.1 . . ?
 N1 C4 C5 101.8(13) . . ?
 H4A C4 H4B 106.6 . . ?
 C5 C4 H4A 123.0 . . ?
 C5 C4 H4B 91.5 . . ?
 C55 C54 H54A 109.5 . . ?
 C55 C54 H54B 109.5 . . ?
 C55 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C51 C52 H52A 108.3 . . ?
 C51 C52 H52B 108.3 . . ?
 H52A C52 H52B 107.4 . . ?
 C53 C52 C51 115.9(18) . . ?
 C53 C52 H52A 108.3 . . ?
 C53 C52 H52B 108.3 . . ?
 C50 C49 H49A 109.9 . . ?
 C50 C49 H49B 109.9 . . ?
 H49A C49 H49B 108.3 . . ?
 C47 C49 C50 132.0(19) . . ?
 C48 C49 C50 109(4) . . ?
 C48 C49 H49A 109.9 . . ?
 C48 C49 H49B 109.9 . . ?
 C60 C61 C62 120.0 . . ?
 C60 C61 C59 120.1(9) . . ?
 C62 C61 C59 119.9(9) . . ?
 C61 C60 H60 120.0 . . ?
 C61 C60 C65 120.0 . . ?
 C65 C60 H60 120.0 . . ?
 C60 C65 C64 120.0 . . ?
 C60 C65 C58 120.6(10) . . ?
 C64 C65 C58 118.8(10) . . ?
 C65 C64 H64 120.0 . . ?
 C65 C64 C63 120.0 . . ?
 C63 C64 H64 120.0 . . ?
 C64 C63 C57 112.0(15) . . ?
 C62 C63 C64 120.0 . . ?
 C62 C63 C57 128.0(15) . . ?
 C61 C62 H62 120.0 . . ?
 C63 C62 C61 120.0 . . ?
 C63 C62 H62 120.0 . . ?
 C49 C47 H47A 110.4 . . ?
 C49 C47 H47B 109.1 . . ?
 C49 C47 H47C 109.0 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C63 C57 H57A 111.8 . . ?
 C63 C57 H57B 109.4 . . ?
 C63 C57 H57C 107.2 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C61 C59 H59A 109.5 . . ?
 C61 C59 H59B 109.5 . . ?
 C61 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 H6A C6 H6B 106.1 . . ?
 H6A C6 H6C 104.2 . . ?
 H6B C6 H6C 114.4 . . ?
 C5 C6 H6A 120.6 . . ?
 C5 C6 H6B 104.4 . . ?
 C5 C6 H6C 107.7 . . ?
 C4 C5 H5A 108.7 . . ?
 C4 C5 H5B 108.7 . . ?
 C6 C5 C4 114.3(18) . . ?
 C6 C5 H5A 108.7 . . ?
 C6 C5 H5B 108.7 . . ?
 H5A C5 H5B 107.6 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C65 C58 H58A 109.5 . . ?
 C65 C58 H58B 109.5 . . ?
 C65 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 111.7 . . ?
 C2 C1 H1B 114.8 . . ?
 C2 C1 H1C 101.6 . . ?
 N1 C3 H3A 109.4 . . ?
 N1 C3 H3B 109.4 . . ?
 H3A C3 H3B 108.0 . . ?
 C2 C3 N1 111(3) . . ?
 C2 C3 H3A 109.4 . . ?
 C2 C3 H3B 109.4 . . ?
 C1 C2 C3 120(3) . . ?
 C1 C2 H2A 113.0 . . ?
 C1 C2 H2B 101.2 . . ?
 C3 C2 H2A 94.2 . . ?
 C3 C2 H2B 122.5 . . ?
 H2A C2 H2B 105.1 . . ?
 C49 C48 H48A 106.4 . . ?
 C49 C48 H48B 111.8 . . ?
 C49 C48 H48C 110.1 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 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 O7 C15 C14 95.8(8) . . . . ?
 Pb1 O7 C15 C17 -32.2(10) . . . . ?
 Pb2 Al3 O13 Al 152.7(3) 4_565 . . . ?
 Pb2 Al3 O13 Al1 -26.7(2) 4_565 . . 4_565 ?
 Pb2 Al3 O14 Al2 -161.9(2) 4_565 . . . ?
 Pb2 Al3 O14 Al4 95.2(3) 4_565 . . . ?
 Pb2 Al3 O19 C25 176.5(7) 4_565 . . . ?
 Pb2 Al3 O20 Al4 -141.64(16) 4_565 . . . ?
 Pb2 Al3 O20 Al0B 41.6(4) 4_565 . . . ?
 Pb2 O19 C25 C26 15.8(13) 4_565 . . . ?
 Pb2 O19 C25 C24 -106.0(8) 4_565 . . . ?
 Pb2 O9 C19 C20 60.9(8) . . . . ?
 Pb2 O9 C19 C18 -59.2(9) . . . . ?
 Pb2 O10 C22 C23 -36.8(9) . . . . ?
 Pb2 O10 C22 C21 83.6(9) . . . . ?
 Pb2 O21 C40 O22 64(2) 4_565 . . . ?
 Pb2 O21 C40 C41 -116.5(16) 4_565 . . . ?
 Pb3 O28 C55 C54 30(2) . . . . ?
 Pb3 O28 C55 C56 -77.8(14) . . . . ?
 Al00 Al00 O5 Al00 -47.5(2) 3_655 . . 4_565 ?
 Al00 Al00 O5 Al -174.5(4) 4_565 . . . ?
 Al00 Al00 O5 Al 138.0(2) 3_655 . . . ?
 Al00 Al00 O8 Al1 72.0(3) 4_565 . . . ?
 Al00 Al00 O8 Al1 -72.3(3) 3_655 . . . ?
 Al00 Al00 O7 Pb1 44.89(17) 3_655 . . . ?
 Al00 Al00 O7 Pb1 -45.66(17) 4_565 . . . ?
 Al00 Al00 O7 C15 121.8(6) 4_565 . . . ?
 Al00 Al00 O7 C15 -147.7(6) 3_655 . . . ?
 Al00 O7 C15 C14 -69.1(9) . . . . ?
 Al00 O7 C15 C17 163.0(7) . . . . ?
 S2 N2 C36 C35 95.6(8) . . . . ?
 S2 N2 C37 C38 -140.6(8) . . . . ?
 S2 C31 C30 C29 177.4(4) . . . . ?
 S2 C31 C32 C33 -177.5(4) . . . . ?
 Al O4 C13 O3 -6.4(11) . . . . ?
 Al O4 C13 C10 174.9(4) . . . . ?
 Al2 O10 C22 C23 133.9(7) . . . . ?
 Al2 O10 C22 C21 -105.6(9) . . . . ?
 Al1 Al3 O13 Al 179.4(5) 4_565 . . . ?
 Al1 Al3 O14 Al2 -42.4(6) 4_565 . . . ?
 Al1 Al3 O14 Al4 -145.32(17) 4_565 . . . ?
 Al1 Al3 O19 Pb2 45.66(18) 4_565 . . 4_565 ?
 Al1 Al3 O19 C25 -137.8(6) 4_565 . . . ?
 Al1 Al3 O20 Al4 151.83(15) 4_565 . . . ?
 Al1 Al3 O20 Al0B -25.0(5) 4_565 . . . ?
 Al1 O9 C19 C20 -125.3(6) . . . . ?
 Al1 O9 C19 C18 114.6(8) . . . . ?
 Al3 Al1 O8 Al00 64.7(4) 3_655 . . . ?
 Al3 Al1 O12 Al -139.6(3) 3_655 . . . ?
 Al3 Al1 O12 Al2 42.3(2) 3_655 . . . ?
 Al3 Al1 O9 Pb2 -40.61(18) 3_655 . . . ?
 Al3 Al1 O9 C19 144.5(6) 3_655 . . . ?
 Al3 O19 C25 C26 -159.7(10) . . . . ?
 Al3 O19 C25 C24 78.5(9) . . . . ?
 Al4 O15 C27 O16 -5.5(12) . . . . ?
 Al4 O15 C27 C28 172.6(4) . . . . ?
 Al0B O22 C40 O21 -19.5(10) . . . . ?
 Al0B O22 C40 C41 161.0(5) . . . . ?
 Al5 Al5 O26 Al0B -168.9(5) 3_655 . . . ?
 Al5 Al5 O26 Al0B 140.3(3) 4_565 . . . ?
 Al5 Al5 O26 Al5 -50.8(3) 4_565 . . 3_655 ?
 Al5 Al5 O29 Al4 70.8(4) 3_655 . . 4_565 ?
 Al5 Al5 O29 Al4 -72.8(4) 4_565 . . 4_565 ?
 Al5 Al5 O28 Pb3 46.0(2) 4_565 . . . ?
 Al5 Al5 O28 Pb3 -44.6(2) 3_655 . . . ?
 Al5 Al5 O28 C55 147.8(12) 3_655 . . . ?
 Al5 Al5 O28 C55 -121.6(12) 4_565 . . . ?
 Al5 O28 C55 C54 -164.9(11) . . . . ?
 Al5 O28 C55 C56 87.6(16) . . . . ?
 S1 N1 C4 C5 -101.3(15) . . . . ?
 S1 N1 C3 C2 -131(3) . . . . ?
 S1 C7 C12 C11 -177.3(5) . . . . ?
 S1 C7 C8 C9 177.3(5) . . . . ?
 S3 N3 C51 C52 -103.3(14) . . . . ?
 S3 N3 C50 C49 -93.6(17) . . . . ?
 O5 Al00 O5 Al00 -91.4(3) 3_655 . . 4_565 ?
 O5 Al00 O5 Al 94.1(4) 3_655 . . . ?
 O5 Al00 O8 Al1 62.9(3) . . . . ?
 O5 Al00 O8 Al1 -63.1(3) 3_655 . . . ?
 O5 Al00 O7 Pb1 78.7(2) 3_655 . . . ?
 O5 Al00 O7 Pb1 -79.7(2) . . . . ?
 O5 Al00 O7 C15 87.8(6) . . . . ?
 O5 Al00 O7 C15 -113.9(6) 3_655 . . . ?
 O5 Al O13 Al1 -33.9(4) . . . 4_565 ?
 O5 Al O13 Al3 146.8(3) . . . . ?
 O5 Al O12 Al2 -147.4(3) . . . . ?
 O5 Al O12 Al1 35.1(4) . . . . ?
 O5 Al O4 C13 63.1(6) . . . . ?
 O13 Al O5 Al00 32.0(4) . . . 4_565 ?
 O13 Al O5 Al00 -154.7(3) . . . . ?
 O13 Al O12 Al2 -26.7(4) . . . . ?
 O13 Al O12 Al1 155.7(3) . . . . ?
 O13 Al O4 C13 -57.0(6) . . . . ?
 O13 Al1 O8 Al00 61.9(3) 3_655 . . . ?
 O13 Al1 O12 Al -95.8(4) 3_655 . . . ?
 O13 Al1 O12 Al2 86.1(3) 3_655 . . . ?
 O13 Al1 O9 Pb2 -79.7(3) 3_655 . . . ?
 O13 Al1 O9 C19 105.4(6) 3_655 . . . ?
 O13 Al3 O14 Al2 -42.4(5) . . . . ?
 O13 Al3 O14 Al4 -145.3(2) . . . . ?
 O13 Al3 O19 Pb2 83.0(2) . . . 4_565 ?
 O13 Al3 O19 C25 -100.5(6) . . . . ?
 O13 Al3 O20 Al4 99.6(3) . . . . ?
 O13 Al3 O20 Al0B -77.2(5) . . . . ?
 O11 Al2 O12 Al 170.7(3) . . . . ?
 O11 Al2 O12 Al1 -11.2(2) . . . . ?
 O11 Al2 O14 Al3 -33.1(16) . . . . ?
 O11 Al2 O14 Al4 69.9(13) . . . . ?
 O11 Al2 O10 Pb2 -3.5(2) . . . . ?
 O11 Al2 O10 C22 -176.0(6) . . . . ?
 O11 Al1 O12 Al -170.7(3) . . . . ?
 O11 Al1 O12 Al2 11.2(2) . . . . ?
 O11 Al1 O9 Pb2 0.2(2) . . . . ?
 O11 Al1 O9 C19 -174.7(6) . . . . ?
 O11 Al3 O13 Al -170.3(3) 4_565 . . . ?
 O11 Al3 O13 Al1 10.3(2) 4_565 . . 4_565 ?
 O11 Al3 O14 Al2 31.4(16) 4_565 . . . ?
 O11 Al3 O14 Al4 -71.5(13) 4_565 . . . ?
 O11 Al3 O19 Pb2 4.0(2) 4_565 . . 4_565 ?
 O11 Al3 O19 C25 -179.5(6) 4_565 . . . ?
 O11 Al3 O20 Al4 178.1(2) 4_565 . . . ?
 O11 Al3 O20 Al0B 1.3(4) 4_565 . . . ?
 O6 Al00 O5 Al00 -16.0(3) . . . 4_565 ?
 O6 Al00 O5 Al 169.5(3) . . . . ?
 O6 Al00 O7 Pb1 -0.33(15) . . . . ?
 O6 Al00 O7 C15 167.1(6) . . . . ?
 O8 Al00 O5 Al00 169.0(2) . . . 4_565 ?
 O8 Al00 O5 Al -5.5(3) . . . . ?
 O8 Al00 O7 Pb1 179.42(19) . . . . ?
 O8 Al00 O7 C15 -13.1(6) . . . . ?
 O8 Al1 O12 Al 1.8(3) . . . . ?
 O8 Al1 O12 Al2 -176.3(2) . . . . ?
 O8 Al1 O9 Pb2 -179.23(18) . . . . ?
 O8 Al1 O9 C19 5.8(6) . . . . ?
 O12 Al O5 Al00 -32.6(4) . . . . ?
 O12 Al O5 Al00 154.2(3) . . . 4_565 ?
 O12 Al O13 Al1 -154.6(3) . . . 4_565 ?
 O12 Al O13 Al3 26.1(4) . . . . ?
 O12 Al O4 C13 -178.7(5) . . . . ?
 O12 Al2 O14 Al3 42.0(5) . . . . ?
 O12 Al2 O14 Al4 145.0(2) . . . . ?
 O12 Al2 O10 Pb2 -82.7(2) . . . . ?
 O12 Al2 O10 C22 104.9(6) . . . . ?
 O12 Al1 O8 Al00 -61.3(3) . . . . ?
 O12 Al1 O9 Pb2 81.4(2) . . . . ?
 O12 Al1 O9 C19 -93.6(6) . . . . ?
 O15 Al4 O14 Al2 104.9(2) . . . . ?
 O15 Al4 O14 Al3 -114.8(2) . . . . ?
 O15 Al4 O20 Al3 84.0(3) . . . . ?
 O15 Al4 O20 Al0B -99.2(4) . . . . ?
 O15 C27 C28 C29 8.3(9) . . . . ?
 O15 C27 C28 C33 -169.9(5) . . . . ?
 O4 Al O5 Al00 -89.0(3) . . . 4_565 ?
 O4 Al O5 Al00 84.2(3) . . . . ?
 O4 Al O13 Al1 86.4(4) . . . 4_565 ?
 O4 Al O13 Al3 -92.8(4) . . . . ?
 O4 Al O12 Al2 94.3(3) . . . . ?
 O4 Al O12 Al1 -83.3(3) . . . . ?
 O4 C13 C10 C11 11.2(9) . . . . ?
 O4 C13 C10 C9 -170.3(5) . . . . ?
 O25 Al2 O12 Al 88.0(4) 3_655 . . . ?
 O25 Al2 O12 Al1 -93.9(3) 3_655 . . . ?
 O25 Al2 O14 Al3 -93.5(5) 3_655 . . . ?
 O25 Al2 O14 Al4 9.5(2) 3_655 . . . ?
 O25 Al2 O10 Pb2 86.5(2) 3_655 . . . ?
 O25 Al2 O10 C22 -86.0(6) 3_655 . . . ?
 O25 Al4 O15 C27 -80.3(7) 3_655 . . . ?
 O25 Al4 O14 Al2 -9.8(2) 3_655 . . . ?
 O25 Al4 O14 Al3 130.5(2) 3_655 . . . ?
 O25 Al4 O20 Al3 -84.4(3) 3_655 . . . ?
 O25 Al4 O20 Al0B 92.5(4) 3_655 . . . ?
 O25 Al0B O26 Al5 -36.2(4) . . . . ?
 O25 Al0B O26 Al5 157.5(3) . . . 3_655 ?
 O25 Al0B O20 Al3 22.5(4) . . . . ?
 O25 Al0B O20 Al4 -153.3(3) . . . . ?
 O25 Al0B O22 C40 -59.5(6) . . . . ?
 O14 Al2 O12 Al 1.4(4) . . . . ?
 O14 Al2 O12 Al1 179.5(2) . . . . ?
 O14 Al2 O10 Pb2 174.8(2) . . . . ?
 O14 Al2 O10 C22 2.4(7) . . . . ?
 O14 Al3 O13 Al -0.6(4) . . . . ?
 O14 Al3 O13 Al1 180.0(2) . . . 4_565 ?
 O14 Al3 O19 Pb2 -174.9(2) . . . 4_565 ?
 O14 Al3 O19 C25 1.6(7) . . . . ?
 O14 Al3 O20 Al4 7.6(2) . . . . ?
 O14 Al3 O20 Al0B -169.2(4) . . . . ?
 O14 Al4 O15 C27 -164.5(6) . . . . ?
 O14 Al4 O20 Al3 -7.4(2) . . . . ?
 O14 Al4 O20 Al0B 169.5(4) . . . . ?
 O26 Al0B O25 Al2 -147.4(3) . . . 4_565 ?
 O26 Al0B O25 Al4 38.0(4) . . . 4_565 ?
 O26 Al0B O20 Al3 143.8(3) . . . . ?
 O26 Al0B O20 Al4 -32.1(4) . . . . ?
 O26 Al0B O22 C40 -175.0(5) . . . . ?
 O26 Al5 O26 Al0B 96.7(4) 4_565 . . . ?
 O26 Al5 O26 Al5 -94.3(3) 4_565 . . 3_655 ?
 O26 Al5 O29 Al4 -61.7(4) 4_565 . . 4_565 ?
 O26 Al5 O29 Al4 60.1(4) . . . 4_565 ?
 O26 Al5 O28 Pb3 79.5(3) 4_565 . . . ?
 O26 Al5 O28 Pb3 -77.8(3) . . . . ?
 O26 Al5 O28 C55 -88.1(13) 4_565 . . . ?
 O26 Al5 O28 C55 114.6(13) . . . . ?
 O7 Al00 O5 Al00 64.6(3) . . . 4_565 ?
 O7 Al00 O5 Al -109.9(3) . . . . ?
 O7 Al00 O8 Al1 179.6(3) . . . . ?
 O19 Al3 O13 Al 106.3(3) . . . . ?
 O19 Al3 O13 Al1 -73.2(3) . . . 4_565 ?
 O19 Al3 O14 Al2 -154.6(4) . . . . ?
 O19 Al3 O14 Al4 102.5(2) . . . . ?
 O19 Al3 O20 Al4 -94.1(3) . . . . ?
 O19 Al3 O20 Al0B 89.1(4) . . . . ?
 O27 Al5 O26 Al0B 172.8(4) . . . . ?
 O27 Al5 O26 Al5 -18.3(3) . . . 3_655 ?
 O27 Al5 O28 Pb3 0.60(19) . . . . ?
 O27 Al5 O28 C55 -167.0(13) . . . . ?
 O29 Al4 O15 C27 15.5(7) 3_655 . . . ?
 O29 Al4 O20 Al3 178.7(2) 3_655 . . . ?
 O29 Al4 O20 Al0B -4.4(4) 3_655 . . . ?
 O29 Al5 O26 Al0B -1.9(4) . . . . ?
 O29 Al5 O26 Al5 167.0(2) . . . 3_655 ?
 O29 Al5 O28 Pb3 -180.0(2) . . . . ?
 O29 Al5 O28 C55 12.4(13) . . . . ?
 O9 Al1 O8 Al00 179.7(3) . . . . ?
 O9 Al1 O12 Al 104.4(3) . . . . ?
 O9 Al1 O12 Al2 -73.7(3) . . . . ?
 O10 Al2 O12 Al -106.5(3) . . . . ?
 O10 Al2 O12 Al1 71.6(3) . . . . ?
 O10 Al2 O14 Al3 155.4(4) . . . . ?
 O10 Al2 O14 Al4 -101.6(2) . . . . ?
 O20 Al3 O13 Al -87.3(4) . . . . ?
 O20 Al3 O13 Al1 93.2(3) . . . 4_565 ?
 O20 Al3 O14 Al2 95.8(5) . . . . ?
 O20 Al3 O14 Al4 -7.2(2) . . . . ?
 O20 Al3 O19 Pb2 -87.4(2) . . . 4_565 ?
 O20 Al3 O19 C25 89.1(6) . . . . ?
 O20 Al4 O15 C27 110.6(6) . . . . ?
 O20 Al4 O14 Al2 -132.9(2) . . . . ?
 O20 Al4 O14 Al3 7.4(2) . . . . ?
 O20 Al0B O25 Al2 -26.3(5) . . . 4_565 ?
 O20 Al0B O25 Al4 159.2(3) . . . 4_565 ?
 O20 Al0B O26 Al5 -160.0(3) . . . . ?
 O20 Al0B O26 Al5 33.8(4) . . . 3_655 ?
 O20 Al0B O22 C40 67.0(6) . . . . ?
 O22 Al0B O25 Al2 100.7(4) . . . 4_565 ?
 O22 Al0B O25 Al4 -73.8(4) . . . 4_565 ?
 O22 Al0B O26 Al5 -87.8(4) . . . 3_655 ?
 O22 Al0B O26 Al5 78.4(4) . . . . ?
 O22 Al0B O20 Al3 -101.1(4) . . . . ?
 O22 Al0B O20 Al4 83.0(4) . . . . ?
 O22 C40 C41 C46 175.3(5) . . . . ?
 O22 C40 C41 C42 -8.0(9) . . . . ?
 O3 C13 C10 C11 -167.6(6) . . . . ?
 O3 C13 C10 C9 10.9(9) . . . . ?
 O18 S2 N2 C36 -46.2(6) . . . . ?
 O18 S2 N2 C37 167.2(6) . . . . ?
 O18 S2 C31 C30 5.7(4) . . . . ?
 O18 S2 C31 C32 -176.9(4) . . . . ?
 O21 C40 C41 C46 -4.3(9) . . . . ?
 O21 C40 C41 C42 172.5(6) . . . . ?
 O28 Al5 O26 Al0B -107.0(4) . . . . ?
 O28 Al5 O26 Al5 62.0(4) . . . 3_655 ?
 O28 Al5 O29 Al4 179.9(4) . . . 4_565 ?
 O17 S2 N2 C36 -176.1(6) . . . . ?
 O17 S2 N2 C37 37.3(7) . . . . ?
 O17 S2 C31 C30 135.6(4) . . . . ?
 O17 S2 C31 C32 -46.9(4) . . . . ?
 O2 S1 N1 C4 5.0(14) . . . . ?
 O2 S1 N1 C3 175.7(17) . . . . ?
 O2 S1 C7 C12 -31.0(6) . . . . ?
 O2 S1 C7 C8 151.7(5) . . . . ?
 O16 C27 C28 C29 -173.5(6) . . . . ?
 O16 C27 C28 C33 8.3(9) . . . . ?
 N2 S2 C31 C30 -109.1(4) . . . . ?
 N2 S2 C31 C32 68.4(4) . . . . ?
 N2 C36 C35 C34 176.0(9) . . . . ?
 N2 C37 C38 C39 65.8(14) . . . . ?
 C27 C28 C33 C32 178.3(5) . . . . ?
 C31 S2 N2 C36 68.1(6) . . . . ?
 C31 S2 N2 C37 -78.5(7) . . . . ?
 C31 C30 C29 C28 0.0 . . . . ?
 C30 C31 C32 C33 0.0 . . . . ?
 C30 C29 C28 C27 -178.2(6) . . . . ?
 C30 C29 C28 C33 0.0 . . . . ?
 C29 C28 C33 C32 0.0 . . . . ?
 C28 C33 C32 C31 0.0 . . . . ?
 C32 C31 C30 C29 0.0 . . . . ?
 C13 C10 C9 C8 -178.6(6) . . . . ?
 C40 C41 C42 C43 -176.7(6) . . . . ?
 N3 S3 C44 C45 -101.7(7) . . . . ?
 N3 S3 C44 C43 77.7(7) . . . . ?
 N3 C51 C52 C53 175.7(18) . . . . ?
 N3 C50 C49 C47 162(2) . . . . ?
 N3 C50 C49 C48 -173(5) . . . . ?
 C36 N2 C37 C38 72.5(10) . . . . ?
 N1 S1 C7 C12 81.5(7) . . . . ?
 N1 S1 C7 C8 -95.8(7) . . . . ?
 N1 C4 C5 C6 167.2(17) . . . . ?
 N1 C3 C2 C1 104(4) . . . . ?
 O23 S3 N3 C51 159.5(11) . . . . ?
 O23 S3 N3 C50 -46.2(11) . . . . ?
 O23 S3 C44 C45 16.0(7) . . . . ?
 O23 S3 C44 C43 -164.6(7) . . . . ?
 C7 S1 N1 C4 -110.3(12) . . . . ?
 C7 S1 N1 C3 60.5(19) . . . . ?
 C7 C12 C11 C10 0.0 . . . . ?
 C12 C7 C8 C9 0.0 . . . . ?
 C12 C11 C10 C13 178.5(6) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C10 C9 C8 C7 0.0 . . . . ?
 C8 C7 C12 C11 0.0 . . . . ?
 C45 C46 C41 C40 176.8(6) . . . . ?
 C45 C46 C41 C42 0.0 . . . . ?
 C46 C45 C44 S3 179.4(5) . . . . ?
 C46 C45 C44 C43 0.0 . . . . ?
 C46 C41 C42 C43 0.0 . . . . ?
 C41 C42 C43 C44 0.0 . . . . ?
 C42 C43 C44 S3 -179.4(5) . . . . ?
 C42 C43 C44 C45 0.0 . . . . ?
 C44 S3 N3 C51 -81.0(12) . . . . ?
 C44 S3 N3 C50 73.3(11) . . . . ?
 C44 C45 C46 C41 0.0 . . . . ?
 C37 N2 C36 C35 -116.5(9) . . . . ?
 O1 S1 N1 C4 135.2(13) . . . . ?
 O1 S1 N1 C3 -54.0(19) . . . . ?
 O1 S1 C7 C12 -161.1(9) . . . . ?
 O1 S1 C7 C8 21.6(9) . . . . ?
 C51 N3 C50 C49 58(2) . . . . ?
 C50 N3 C51 C52 105.0(18) . . . . ?
 C4 N1 C3 C2 40(3) . . . . ?
 O24 S3 N3 C51 25.4(12) . . . . ?
 O24 S3 N3 C50 179.7(11) . . . . ?
 O24 S3 C44 C45 149.4(7) . . . . ?
 O24 S3 C44 C43 -31.2(8) . . . . ?
 C61 C60 C65 C64 0.0 . . . . ?
 C61 C60 C65 C58 171.7(18) . . . . ?
 C60 C61 C62 C63 0.0 . . . . ?
 C60 C65 C64 C63 0.0 . . . . ?
 C65 C64 C63 C62 0.0 . . . . ?
 C65 C64 C63 C57 -178.9(16) . . . . ?
 C64 C63 C62 C61 0.0 . . . . ?
 C62 C61 C60 C65 0.0 . . . . ?
 C57 C63 C62 C61 178.8(18) . . . . ?
 C59 C61 C60 C65 178.6(7) . . . . ?
 C59 C61 C62 C63 -178.6(7) . . . . ?
 C58 C65 C64 C63 -171.9(18) . . . . ?
 C3 N1 C4 C5 88(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.036 0.193 -0.042 50.7 2.2 ?
 2 -0.034 0.449 0.403 13.3 0.3 ?
 3 0.034 0.551 0.597 13.3 0.3 ?
 4 -0.036 0.807 0.042 50.7 0.3 ?
 5 0.051 0.966 0.403 13.3 0.3 ?
 6 0.250 0.750 0.000 433.8 90.2 ?
 7 0.116 0.624 0.591 17.7 1.5 ?
 8 0.124 0.884 0.409 17.7 1.6 ?
 9 0.193 0.464 -0.042 50.7 1.3 ?
 10 0.250 0.250 0.383 87.0 26.5 ?
 11 0.307 0.036 0.958 50.7 2.5 ?
 12 0.376 0.616 0.409 17.7 1.7 ?
 13 0.384 0.876 0.591 17.7 1.4 ?
 14 0.464 0.307 0.958 50.7 1.6 ?
 15 0.449 0.534 0.403 13.3 0.3 ?
 16 0.466 0.949 0.597 13.3 0.3 ?
 17 0.536 0.693 0.042 50.7 0.8 ?
 18 0.534 0.051 0.403 13.3 0.3 ?
 19 0.551 0.466 0.597 13.3 0.3 ?
 20 0.750 0.250 0.000 433.8 90.2 ?
 21 0.616 0.124 0.409 17.7 1.7 ?
 22 0.624 0.384 0.591 17.7 1.4 ?
 23 0.693 0.964 0.042 50.7 0.0 ?
 24 0.750 0.750 0.617 87.0 26.4 ?
 25 0.807 0.536 0.042 50.7 1.1 ?
 26 0.876 0.116 0.591 17.7 1.5 ?
 27 0.884 0.376 0.409 17.7 1.6 ?
 28 0.949 0.034 0.597 13.3 0.3 ?

_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  5.926
_oxdiff_exptl_absorpt_empirical_full_min  0.504
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G6
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb1       2.02 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_PLAT220_SAlOC-1@G6
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT241_SAlOC-1@G6
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C3 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
# end Validation Reply Form
