data_SAlOC-1@G8
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C216 H364 Al32 N12 O110 Pb6 S12, 3(C7 H8 O), 2(C7 H7 O)'
_chemical_formula_sum              'C251 H402 Al32 N12 O115 Pb6 S12'
_chemical_formula_weight           7919.04
_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                     30.0958(6)
_cell_length_b                     30.0958(6)
_cell_length_c                     19.3547(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17530.7(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      13070
_cell_measurement_temperature      113(6)
_cell_measurement_theta_max        58.8440
_cell_measurement_theta_min        2.3620
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.225
_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      1.500
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               8024
_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    0.0749
_diffrn_reflns_av_unetI/netI       0.0613
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         29
_diffrn_reflns_limit_h_min         -34
_diffrn_reflns_limit_k_max         32
_diffrn_reflns_limit_k_min         -35
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              48186
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          52.048
_diffrn_reflns_theta_max           52.048
_diffrn_reflns_theta_min           1.805
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        113(6)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -148.00-122.00   0.50    0.85    --  -77.88-121.00  -8.00   52
  2  ω   -111.00 -40.00   0.50    0.85    --  -77.88 125.00  30.00  142
  3  ω    -12.00  56.00   0.50    0.13    --   -1.25  57.00-180.00  136
  4  ω      6.00  32.00   0.50    0.13    --   -1.25 -99.00  90.00   52
  5  ω     14.00 106.00   0.50    0.85    --   75.38 -18.00  67.00  184
  6  ω    104.00 137.00   0.50    0.85    --   75.38 121.00  75.00   66
  7  ω     51.00 111.00   0.50    0.85    --   75.38-125.00-150.00  120
;
_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        0.0369083000
_diffrn_orient_matrix_UB_12        0.0232126000
_diffrn_orient_matrix_UB_13        -0.0141761000
_diffrn_orient_matrix_UB_21        0.0244371000
_diffrn_orient_matrix_UB_22        -0.0368030000
_diffrn_orient_matrix_UB_23        0.0077061000
_diffrn_orient_matrix_UB_31        -0.0049677000
_diffrn_orient_matrix_UB_32        -0.0090997000
_diffrn_orient_matrix_UB_33        -0.0672855000
_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                  9225
_reflns_number_total               14853
_reflns_odcompleteness_completeness  99.08
_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           3.586
_refine_diff_density_min           -0.991
_refine_diff_density_rms           0.220
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.077
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       985
_refine_ls_number_reflns           14853
_refine_ls_number_restraints       224
_refine_ls_R_factor_all            0.1634
_refine_ls_R_factor_gt             0.1076
_refine_ls_restrained_S_all        1.070
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1573P)²+251.0340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2726
_refine_ls_wR_factor_ref           0.3415
_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 O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C55
 1.5 with sigma of 0.02
 C53-C54
 2.5 with sigma of 0.02
 C55-C54
 1.5 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 C13-C11
 2.5 with sigma of 0.02
 C33-C35
 1.5 with sigma of 0.02
 C50-C51
 1.5 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 C12-C13
 1.5 with sigma of 0.02
 C15-C14
 1.5 with sigma of 0.02
 O30-C58
 1.38 with sigma of 0.01
 C57-C58
 2.31 with sigma of 0.01
 O30-C57
 1.38 with sigma of 0.01
 C55-C53
 1.5 with sigma of 0.02
 N3-C53
 1.49 with sigma of 0.02
3. Rigid bond restraints
 C50, C51, C52, C53, C55, C33, C35, C34, C39, C38, C37, C36, C11, C12, C13,
 C16, C15, C14, C64, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3, S2, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O6, O5, O4, O3, O2, O1, O31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C12, C13, C64, C50, C51, C52, C53, C55, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C55 \\sim C33 \\sim C35 \\sim C34 \\sim
C39 \\sim C38 \\sim C37 \\sim C36 \\sim C11 \\sim C12 \\sim C13 \\sim C16 \\sim
C15 \\sim C14 \\sim C64 \\sim C54: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S3 \\sim S2 \\sim S1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N3 \\sim N2 \\sim N1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O6 \\sim O5 \\sim O4 \\sim O3 \\sim O2 \\sim O1 \\sim O31: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C12 \\sim C13 \\sim C64 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim
C55 \\sim C57: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C64) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C11, C12, C13, C64, C50, C51, C52, C53, C55, C57, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: O31(0.75) H35A(0.75) H35B(0.75) H35C(0.25) H35D(0.25) O30(0.5)
 C69(0.75) C65(0.75) H65(0.75) C66(0.75) H66(0.75) C67(0.75) H67(0.75)
 C70(0.75) H70(0.75) C68(0.75) H68(0.75) C58(0.5) C63(0.5) H63(0.5) C62(0.5)
 H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) C57(0.5) H57A(0.5)
 H57B(0.5) H57C(0.5) C34(0.75) H34A(0.75) H34B(0.75) H34C(0.75) C64(0.75)
 H64A(0.75) H64B(0.75) H64C(0.75) C33(0.25) H33A(0.25) H33B(0.25) H33C(0.25)
7.a Riding coordinates:
 O9(H9), O23(H23), C64(H64A,H64B,H64C), C33(H33A,H33B,H33C), C11(H11A,H11B,
 H11C), C54(H54A,H54B,H54C)
7.b Ternary CH refined with riding coordinates:
 C24(H24), C2(H2), C21(H21), C18(H18), C40(H40)
7.c Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C13(H13A,H13B), C35(H35A,
 H35B), C35(H35C,H35D), C52(H52A,H52B), C12(H12A,H12B), C53(H53A,H53B),
 C51(H51A,H51B), C55(H55A,H55B), C14(H14A,H14B), C15(H15A,H15B)
7.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C31(H31), C32(H32), C28(H28), C6(H6), C7(H7), C9(H9A), C10(H10),
 C45(H45), C49(H49), C48(H48), C46(H46), C65(H65), C66(H66), C67(H67), C70(H70),
  C68(H68), C63(H63), C62(H62), C61(H61), C60(H60)
7.e Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C27,C28), C6(C7,C8,C9,C10,C5), C45(C44,C49,C48,C47,C46),
 C69(C65,C66,C67,C70,C68), C58(C63,C62,C61,C60,C59)
7.f Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C42(H42A,H42B,H42C), C39(H39A,H39B,H39C), C20(H20A,H20B,H20C), C57(H57A,
 H57B,H57C), C34(H34A,H34B,H34C), C50(H50A,H50B,H50C), C16(H16A,H16B,H16C)
;
_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
 Pb2 Pb 0.52549(2) 0.68602(2) 0.37637(4) 0.0665(3) Uani 1 1 d . . . . .
 Pb1 Pb 0.750000 0.750000 0.01514(7) 0.0699(4) Uani 1 4 d S T P . .
 Pb3 Pb 0.750000 0.750000 0.75583(7) 0.0733(4) Uani 1 4 d S T P . .
 Al1 Al 0.68553(15) 0.73213(15) 0.1557(2) 0.0615(11) Uani 1 1 d . . . . .
 Al5 Al 0.65352(15) 0.86950(15) 0.3861(2) 0.0595(11) Uani 1 1 d . . . . .
 Al2 Al 0.64314(16) 0.80982(15) 0.2470(2) 0.0617(11) Uani 1 1 d . . . . .
 Al4 Al 0.59772(15) 0.76976(15) 0.3860(2) 0.0581(10) Uani 1 1 d . . . . .
 Al3 Al 0.61003(15) 0.71086(15) 0.2763(3) 0.0616(11) Uani 1 1 d . . . . .
 S2 S 0.36268(16) 0.90980(16) 0.6063(3) 0.0830(13) Uani 1 1 d . . . . .
 Al6 Al 0.62288(16) 0.82065(16) 0.4965(3) 0.0663(12) Uani 1 1 d . . . . .
 Al7 Al 0.63354(16) 0.71705(16) 0.5239(3) 0.0654(12) Uani 1 1 d . . . . .
 Al8 Al 0.69220(17) 0.78176(17) 0.6162(3) 0.0683(12) Uani 1 1 d . . . . .
 S1 S 0.43020(19) 0.9308(2) 0.0234(4) 0.1055(18) Uani 1 1 d . . . . .
 S3 S 0.4125(4) 0.7561(4) 0.7795(6) 0.174(5) Uani 1 1 d . . . . .
 O14 O 0.6668(3) 0.8515(3) 0.2970(5) 0.058(2) Uani 1 1 d . . . . .
 O8 O 0.750000 0.750000 0.1315(10) 0.063(5) Uani 1 4 d S T P . .
 O20 O 0.6209(3) 0.7633(3) 0.4740(5) 0.062(2) Uani 1 1 d . . . . .
 O18 O 0.5977(3) 0.7071(3) 0.3720(5) 0.058(2) Uani 1 1 d . . . . .
 O11 O 0.5999(3) 0.8320(3) 0.1948(5) 0.066(3) Uani 1 1 d . . . . .
 O10 O 0.6843(3) 0.7869(3) 0.1925(6) 0.064(3) Uani 1 1 d . . . . .
 O21 O 0.5704(4) 0.8453(4) 0.5272(6) 0.076(3) Uani 1 1 d . . . . .
 O9 O 0.6301(3) 0.7162(3) 0.1854(5) 0.063(3) Uani 1 1 d . . . . .
 H9 H 0.617347 0.693633 0.158035 0.076 Uiso 1 1 d R U . . .
 O13 O 0.6203(3) 0.7681(3) 0.2966(5) 0.058(2) Uani 1 1 d . . . . .
 O27 O 0.6796(3) 0.7295(4) 0.5776(6) 0.068(3) Uani 1 1 d . . . . .
 O16 O 0.6093(3) 0.8284(3) 0.4021(6) 0.065(3) Uani 1 1 d . . . . .
 O7 O 0.6779(4) 0.7304(4) 0.0647(6) 0.071(3) Uani 1 1 d . . . . .
 O28 O 0.750000 0.750000 0.6402(11) 0.068(5) Uani 1 4 d S T P . .
 O12 O 0.6358(4) 0.8839(4) 0.1346(6) 0.080(3) Uani 1 1 d . . . . .
 O29 O 0.6854(4) 0.7859(4) 0.7068(5) 0.072(3) Uani 1 1 d . . . . .
 O19 O 0.5540(3) 0.6954(3) 0.2583(5) 0.063(2) Uani 1 1 d . . . . .
 O25 O 0.6449(3) 0.6703(3) 0.4753(5) 0.063(2) Uani 1 1 d . . . . .
 O23 O 0.6429(4) 0.8100(3) 0.5855(6) 0.069(3) Uani 1 1 d . . . . .
 H23 H 0.621601 0.828112 0.610038 0.083 Uiso 1 1 d R U . . .
 O17 O 0.5380(4) 0.7672(4) 0.3859(6) 0.071(3) Uani 1 1 d . . . . .
 O26 O 0.5895(4) 0.7093(4) 0.5843(7) 0.080(3) Uani 1 1 d . . . . .
 O15 O 0.6247(3) 0.9213(4) 0.3848(5) 0.066(3) Uani 1 1 d . . . . .
 O24 O 0.5370(4) 0.6925(5) 0.5115(7) 0.091(4) Uani 1 1 d . . . . .
 O3 O 0.3541(4) 0.9350(4) 0.5465(7) 0.090(4) Uani 1 1 d . . . . .
 O2 O 0.3957(5) 0.9133(6) 0.0594(9) 0.121(5) Uani 1 1 d . . . . .
 O4 O 0.3565(5) 0.9296(5) 0.6724(7) 0.104(4) Uani 1 1 d . . . . .
 O22 O 0.5663(5) 0.8269(6) 0.6396(8) 0.117(5) Uani 1 1 d . . . . .
 C43 C 0.5481(7) 0.7040(6) 0.5688(10) 0.081(5) Uani 1 1 d . . . . .
 N2 N 0.3330(5) 0.8650(7) 0.6034(11) 0.105(6) Uani 1 1 d . . . . .
 C4 C 0.6015(6) 0.8655(6) 0.1513(9) 0.072(4) Uani 1 1 d . . . . .
 N1 N 0.4299(5) 0.9108(9) -0.0498(11) 0.127(8) Uani 1 1 d . . . . .
 C26 C 0.5509(6) 0.8440(7) 0.5866(10) 0.083(5) Uani 1 1 d . . . . .
 C29 C 0.4432(4) 0.9019(4) 0.5408(5) 0.080(5) Uani 1 1 d G . . . .
 H29 H 0.430758 0.918636 0.503888 0.095 Uiso 1 1 calc R U . . .
 C30 C 0.4179(3) 0.8930(4) 0.5993(6) 0.079(5) Uani 1 1 d G . . . .
 C31 C 0.4360(4) 0.8686(5) 0.6533(5) 0.089(5) Uani 1 1 d G . . . .
 H31 H 0.418760 0.862460 0.693288 0.107 Uiso 1 1 calc R U . . .
 C32 C 0.4795(4) 0.8531(5) 0.6489(5) 0.100(7) Uani 1 1 d G . . . .
 H32 H 0.491855 0.836400 0.685795 0.120 Uiso 1 1 calc R U . . .
 C27 C 0.5047(3) 0.8620(4) 0.5904(6) 0.078(5) Uani 1 1 d G . . . .
 C28 C 0.4866(4) 0.8865(4) 0.5364(5) 0.077(5) Uani 1 1 d G . . . .
 H28 H 0.503854 0.892576 0.496395 0.092 Uiso 1 1 calc R U . . .
 C24 C 0.5075(6) 0.8014(6) 0.3947(11) 0.084(5) Uani 1 1 d . . . . .
 H24 H 0.522597 0.826605 0.418833 0.100 Uiso 1 1 calc R U . . .
 N3 N 0.4048(11) 0.7172(11) 0.8375(14) 0.180(13) Uani 1 1 d D . . . .
 C2 C 0.6368(6) 0.7270(7) 0.0291(10) 0.084(5) Uani 1 1 d . . . . .
 H2 H 0.618983 0.702540 0.050558 0.101 Uiso 1 1 calc R U . . .
 C21 C 0.5287(6) 0.6921(7) 0.1971(11) 0.088(6) Uani 1 1 d . . . . .
 H21 H 0.548937 0.697331 0.156952 0.105 Uiso 1 1 calc R U . . .
 C18 C 0.5780(5) 0.9292(6) 0.3882(10) 0.078(5) Uani 1 1 d . . . . .
 H18 H 0.563972 0.907837 0.421172 0.094 Uiso 1 1 calc R U . . .
 C3 C 0.6112(7) 0.7699(8) 0.0362(12) 0.102(6) Uani 1 1 d . . . . .
 H3A H 0.628891 0.794423 0.017657 0.153 Uiso 1 1 calc R U . . .
 H3B H 0.604780 0.775389 0.085149 0.153 Uiso 1 1 calc R U . . .
 H3C H 0.583192 0.767622 0.010556 0.153 Uiso 1 1 calc R U . . .
 C36 C 0.3275(9) 0.8385(9) 0.6648(17) 0.131(7) Uani 1 1 d . U . . .
 H36A H 0.336589 0.856325 0.705414 0.158 Uiso 1 1 calc R U . . .
 H36B H 0.347447 0.812413 0.662020 0.158 Uiso 1 1 calc R U . . .
 C25 C 0.4692(7) 0.7846(7) 0.4411(14) 0.107(7) Uani 1 1 d . . . . .
 H25A H 0.457884 0.756395 0.422885 0.161 Uiso 1 1 calc R U . . .
 H25B H 0.445185 0.806612 0.441576 0.161 Uiso 1 1 calc R U . . .
 H25C H 0.480198 0.780132 0.488234 0.161 Uiso 1 1 calc R U . . .
 C40 C 0.6570(9) 0.8148(8) 0.7436(10) 0.103(7) Uani 1 1 d . . . . .
 H40 H 0.627056 0.813074 0.721288 0.123 Uiso 1 1 calc R U . . .
 C6 C 0.5585(3) 0.9199(4) 0.0832(7) 0.090(6) Uani 1 1 d G . . . .
 H6 H 0.585192 0.936240 0.077353 0.108 Uiso 1 1 calc R U . . .
 C7 C 0.5191(4) 0.9352(4) 0.0541(7) 0.097(6) Uani 1 1 d G . . . .
 H7 H 0.518984 0.962020 0.028251 0.117 Uiso 1 1 calc R U . . .
 C8 C 0.4801(3) 0.9112(5) 0.0627(7) 0.093(6) Uani 1 1 d G . . . .
 C9 C 0.4803(3) 0.8719(4) 0.1005(7) 0.099(6) Uani 1 1 d G . . . .
 H9A H 0.453568 0.855570 0.106385 0.119 Uiso 1 1 calc R U . . .
 C10 C 0.5196(4) 0.8566(4) 0.1297(7) 0.090(6) Uani 1 1 d G . . . .
 H10 H 0.519775 0.829789 0.155488 0.108 Uiso 1 1 calc R U . . .
 C5 C 0.5587(3) 0.8806(4) 0.1210(7) 0.079(5) Uani 1 1 d G . . . .
 C37 C 0.3324(9) 0.8425(9) 0.5365(16) 0.128(6) Uani 1 1 d . U . . .
 H37A H 0.334052 0.810075 0.544493 0.154 Uiso 1 1 calc R U . . .
 H37B H 0.359374 0.851266 0.510533 0.154 Uiso 1 1 calc R U . . .
 C1 C 0.6460(8) 0.7152(9) -0.0431(11) 0.113(7) Uani 1 1 d . . . . .
 H1A H 0.617892 0.710602 -0.067719 0.170 Uiso 1 1 calc R U . . .
 H1B H 0.663583 0.687815 -0.044625 0.170 Uiso 1 1 calc R U . . .
 H1C H 0.662629 0.739301 -0.065243 0.170 Uiso 1 1 calc R U . . .
 C45 C 0.5292(5) 0.7296(5) 0.6847(8) 0.106(7) Uani 1 1 d G . . . .
 H45 H 0.560072 0.732404 0.694209 0.127 Uiso 1 1 calc R U . . .
 C44 C 0.5151(4) 0.7136(5) 0.6210(7) 0.082(5) Uani 1 1 d G . . . .
 C49 C 0.4700(4) 0.7095(6) 0.6071(7) 0.110(8) Uani 1 1 d G . . . .
 H49 H 0.460389 0.698642 0.563561 0.132 Uiso 1 1 calc R U . . .
 C48 C 0.4390(4) 0.7214(6) 0.6570(10) 0.134(11) Uani 1 1 d G . . . .
 H48 H 0.408122 0.718588 0.647522 0.161 Uiso 1 1 calc R U . . .
 C47 C 0.4530(6) 0.7373(6) 0.7207(9) 0.139(12) Uani 1 1 d G . . . .
 C46 C 0.4982(7) 0.7414(5) 0.7346(6) 0.139(11) Uani 1 1 d G . . . .
 H46 H 0.507804 0.752350 0.778172 0.166 Uiso 1 1 calc R U . . .
 C22 C 0.5076(8) 0.6489(9) 0.1881(12) 0.117(8) Uani 1 1 d . . . . .
 H22A H 0.530019 0.625474 0.192515 0.176 Uiso 1 1 calc R U . . .
 H22B H 0.493995 0.647399 0.142150 0.176 Uiso 1 1 calc R U . . .
 H22C H 0.484700 0.644903 0.223469 0.176 Uiso 1 1 calc R U . . .
 O31 O 0.5601(10) 0.6023(10) 0.807(2) 0.192(15) Uani 0.75 1 d . . P . .
 C23 C 0.4893(11) 0.8177(12) 0.3307(18) 0.181(16) Uani 1 1 d . . . . .
 H23A H 0.513238 0.830054 0.302251 0.271 Uiso 1 1 calc R U . . .
 H23B H 0.467291 0.840842 0.340340 0.271 Uiso 1 1 calc R U . . .
 H23C H 0.475021 0.793151 0.305802 0.271 Uiso 1 1 calc R U . . .
 C38 C 0.2914(9) 0.8523(9) 0.4913(16) 0.129(6) Uani 1 1 d . U . . .
 H38A H 0.264171 0.847482 0.518917 0.155 Uiso 1 1 calc R U . . .
 H38B H 0.292007 0.883875 0.476942 0.155 Uiso 1 1 calc R U . . .
 C41 C 0.6719(12) 0.8640(9) 0.7406(16) 0.154(12) Uani 1 1 d . . . . .
 H41A H 0.700791 0.867122 0.763375 0.232 Uiso 1 1 calc R U . . .
 H41B H 0.649910 0.882558 0.764307 0.232 Uiso 1 1 calc R U . . .
 H41C H 0.674362 0.873368 0.692287 0.232 Uiso 1 1 calc R U . . .
 C19 C 0.5681(9) 0.9749(9) 0.410(2) 0.180(16) Uani 1 1 d . . . . .
 H19A H 0.578313 0.979480 0.457104 0.270 Uiso 1 1 calc R U . . .
 H19B H 0.536038 0.980064 0.406956 0.270 Uiso 1 1 calc R U . . .
 H19C H 0.583514 0.995736 0.378794 0.270 Uiso 1 1 calc R U . . .
 C13 C 0.4051(18) 0.866(2) -0.067(4) 0.309(11) Uani 1 1 d D U . . .
 H13A H 0.425183 0.845464 -0.091071 0.371 Uiso 1 1 calc R U . . .
 H13B H 0.394702 0.851908 -0.023613 0.371 Uiso 1 1 calc R U . . .
 C35 C 0.2796(9) 0.8224(9) 0.6751(18) 0.136(7) Uani 1 1 d D U . . .
 H35A H 0.268416 0.808904 0.631865 0.163 Uiso 0.75 1 calc R U P A 1
 H35B H 0.278695 0.799604 0.711904 0.163 Uiso 0.75 1 calc R U P A 1
 H35C H 0.260272 0.848651 0.667803 0.163 Uiso 0.25 1 calc R U P B 2
 H35D H 0.273267 0.801655 0.636721 0.163 Uiso 0.25 1 calc R U P B 2
 C17 C 0.5590(8) 0.9226(11) 0.3173(17) 0.153(12) Uani 1 1 d . . . . .
 H17A H 0.565892 0.948505 0.288563 0.229 Uiso 1 1 calc R U . . .
 H17B H 0.526714 0.919037 0.320592 0.229 Uiso 1 1 calc R U . . .
 H17C H 0.572022 0.895929 0.296461 0.229 Uiso 1 1 calc R U . . .
 O30 O 0.5044(10) 0.6007(12) 0.5937(14) 0.140(13) Uani 0.5 1 d D . P . .
 C52 C 0.440(2) 0.714(2) 0.888(3) 0.269(10) Uani 1 1 d . U . . .
 H52A H 0.464929 0.733507 0.874024 0.322 Uiso 1 1 calc R U . . .
 H52B H 0.451292 0.683088 0.889384 0.322 Uiso 1 1 calc R U . . .
 C42 C 0.6520(10) 0.7978(10) 0.8166(13) 0.133(9) Uani 1 1 d . . . . .
 H42A H 0.635910 0.769469 0.816030 0.200 Uiso 1 1 calc R U . . .
 H42B H 0.635333 0.819478 0.844121 0.200 Uiso 1 1 calc R U . . .
 H42C H 0.681440 0.793380 0.837058 0.200 Uiso 1 1 calc R U . . .
 C39 C 0.2897(10) 0.8239(9) 0.4290(16) 0.137(8) Uani 1 1 d . U . . .
 H39A H 0.264232 0.832417 0.400461 0.206 Uiso 1 1 calc R U . . .
 H39B H 0.286734 0.792694 0.442853 0.206 Uiso 1 1 calc R U . . .
 H39C H 0.317178 0.827636 0.402311 0.206 Uiso 1 1 calc R U . . .
 C20 C 0.4944(9) 0.7272(12) 0.1970(15) 0.149(11) Uani 1 1 d . . . . .
 H20A H 0.481191 0.729540 0.243122 0.223 Uiso 1 1 calc R U . . .
 H20B H 0.471189 0.719638 0.163387 0.223 Uiso 1 1 calc R U . . .
 H20C H 0.507949 0.755629 0.184302 0.223 Uiso 1 1 calc R U . . .
 C69 C 0.5963(8) 0.5849(9) 0.8428(14) 0.126(11) Uani 0.75 1 d G U P . .
 C65 C 0.6058(9) 0.5879(9) 0.9130(13) 0.134(13) Uani 0.75 1 d G . P . .
 H65 H 0.587608 0.605528 0.942236 0.161 Uiso 0.75 1 calc R U P . .
 C66 C 0.6419(10) 0.5650(10) 0.9403(10) 0.128(12) Uani 0.75 1 d G . P . .
 H66 H 0.648359 0.567072 0.988254 0.153 Uiso 0.75 1 calc R U P . .
 C67 C 0.6685(9) 0.5392(10) 0.8975(15) 0.19(2) Uani 0.75 1 d G . P . .
 H67 H 0.693184 0.523620 0.916190 0.234 Uiso 0.75 1 calc R U P . .
 C70 C 0.6591(10) 0.5363(10) 0.8274(14) 0.168(17) Uani 0.75 1 d G U P . .
 H70 H 0.677260 0.518623 0.798108 0.202 Uiso 0.75 1 calc R U P . .
 C68 C 0.6230(10) 0.5591(10) 0.8000(10) 0.143(13) Uani 0.75 1 d G U P . .
 H68 H 0.616510 0.557079 0.752089 0.171 Uiso 0.75 1 calc R U P . .
 C58 C 0.4711(9) 0.5934(9) 0.6410(13) 0.104(14) Uani 0.5 1 d DG . P . .
 C63 C 0.4280(10) 0.6068(8) 0.6258(11) 0.108(16) Uani 0.5 1 d G . P . .
 H63 H 0.421376 0.619449 0.581960 0.129 Uiso 0.5 1 calc R U P . .
 C62 C 0.3945(7) 0.6018(9) 0.6747(16) 0.098(13) Uani 0.5 1 d G . P . .
 H62 H 0.365059 0.610988 0.664271 0.117 Uiso 0.5 1 calc R U P . .
 C61 C 0.4041(9) 0.5833(10) 0.7388(14) 0.112(16) Uani 0.5 1 d G . P . .
 H61 H 0.381282 0.579896 0.772174 0.134 Uiso 0.5 1 calc R U P . .
 C60 C 0.4472(11) 0.5699(9) 0.7540(11) 0.119(18) Uani 0.5 1 d G . P . .
 H60 H 0.453823 0.557263 0.797767 0.143 Uiso 0.5 1 calc R U P . .
 C59 C 0.4807(8) 0.5749(9) 0.7051(15) 0.110(15) Uani 0.5 1 d G . P . .
 C57 C 0.5462(9) 0.589(2) 0.617(3) 0.15(2) Uani 0.5 1 d D U P . .
 H57A H 0.549975 0.556879 0.613604 0.218 Uiso 0.5 1 calc R U P . .
 H57B H 0.549439 0.598346 0.665358 0.218 Uiso 0.5 1 calc R U P . .
 H57C H 0.568734 0.604011 0.588815 0.218 Uiso 0.5 1 calc R U P . .
 C12 C 0.366(2) 0.8780(19) -0.112(3) 0.309(11) Uani 1 1 d D U . . .
 H12A H 0.354944 0.907983 -0.099743 0.371 Uiso 1 1 calc R U . . .
 H12B H 0.375753 0.879054 -0.161072 0.371 Uiso 1 1 calc R U . . .
 C34 C 0.2517(13) 0.8598(13) 0.694(2) 0.149(9) Uani 0.75 1 d . U P C 1
 H34A H 0.221073 0.849604 0.700971 0.224 Uiso 0.75 1 calc R U P C 1
 H34B H 0.252426 0.882212 0.657508 0.224 Uiso 0.75 1 calc R U P C 1
 H34C H 0.262721 0.872966 0.737344 0.224 Uiso 0.75 1 calc R U P C 1
 O6 O 0.4302(12) 0.7927(8) 0.8125(15) 0.228(17) Uani 1 1 d . . . . .
 O5 O 0.3702(9) 0.7589(12) 0.7456(14) 0.25(2) Uani 1 1 d . . . . .
 C53 C 0.3833(18) 0.6756(18) 0.814(3) 0.296(12) Uani 1 1 d D U . . .
 H53A H 0.401327 0.648830 0.824198 0.355 Uiso 1 1 calc R U . . .
 H53B H 0.374413 0.676305 0.765188 0.355 Uiso 1 1 calc R U . . .
 C51 C 0.4239(18) 0.728(2) 0.966(3) 0.269(10) Uani 1 1 d D U . . .
 H51A H 0.419745 0.760576 0.972117 0.322 Uiso 1 1 calc R U . . .
 H51B H 0.397580 0.711577 0.982576 0.322 Uiso 1 1 calc R U . . .
 C55 C 0.345(2) 0.6809(18) 0.863(3) 0.296(12) Uani 1 1 d D U . . .
 H55A H 0.355575 0.681594 0.911247 0.355 Uiso 1 1 calc R U . . .
 H55B H 0.329399 0.709420 0.853562 0.355 Uiso 1 1 calc R U . . .
 C64 C 0.536(2) 0.6313(19) 0.847(3) 0.19(2) Uani 0.75 1 d . U P . .
 H64A H 0.534383 0.660375 0.824150 0.291 Uiso 0.75 1 d R U P . .
 H64B H 0.549113 0.634665 0.892800 0.291 Uiso 0.75 1 d R U P . .
 H64C H 0.505423 0.619535 0.851960 0.291 Uiso 0.75 1 d R U P . .
 C50 C 0.4671(18) 0.7112(18) 0.995(3) 0.269(10) Uani 1 1 d D U . . .
 H50A H 0.478688 0.732434 1.028789 0.403 Uiso 1 1 calc R U . . .
 H50B H 0.488630 0.707624 0.957308 0.403 Uiso 1 1 calc R U . . .
 H50C H 0.462158 0.682430 1.017371 0.403 Uiso 1 1 calc R U . . .
 O1 O 0.4341(6) 0.9768(5) 0.0166(12) 0.142(7) Uani 1 1 d . . . . .
 C14 C 0.4602(12) 0.9281(15) -0.1007(16) 0.181(10) Uani 1 1 d D U . . .
 H14A H 0.484182 0.905880 -0.106200 0.218 Uiso 1 1 calc R U . . .
 H14B H 0.473982 0.954962 -0.080521 0.218 Uiso 1 1 calc R U . . .
 C15 C 0.4452(10) 0.9402(14) -0.1710(15) 0.182(10) Uani 1 1 d D U . . .
 H15A H 0.417897 0.958359 -0.166783 0.219 Uiso 1 1 calc R U . . .
 H15B H 0.437025 0.912548 -0.195708 0.219 Uiso 1 1 calc R U . . .
 C16 C 0.4784(12) 0.9656(14) -0.2152(19) 0.192(11) Uani 1 1 d D U . . .
 H16A H 0.466250 0.969452 -0.261800 0.288 Uiso 1 1 calc R U . . .
 H16B H 0.506262 0.948864 -0.217745 0.288 Uiso 1 1 calc R U . . .
 H16C H 0.483951 0.994756 -0.194488 0.288 Uiso 1 1 calc R U . . .
 C33 C 0.263(4) 0.800(4) 0.740(4) 0.137(12) Uani 0.25 1 d D U P C 2
 H33A H 0.230806 0.800666 0.742259 0.206 Uiso 0.25 1 d R U P C 2
 H33B H 0.273816 0.769446 0.739279 0.206 Uiso 0.25 1 d R U P C 2
 H33C H 0.275676 0.815696 0.779999 0.206 Uiso 0.25 1 d R U P C 2
 C11 C 0.3284(18) 0.846(2) -0.106(3) 0.310(11) Uani 1 1 d D U . . .
 H11A H 0.313603 0.845571 -0.151240 0.464 Uiso 1 1 d R U . . .
 H11B H 0.306723 0.852821 -0.070040 0.464 Uiso 1 1 d R U . . .
 H11C H 0.341143 0.816251 -0.097170 0.464 Uiso 1 1 d R U . . .
 C54 C 0.3123(17) 0.643(2) 0.855(3) 0.304(14) Uani 1 1 d D U . . .
 H54A H 0.315442 0.634709 0.806007 0.457 Uiso 1 1 d R U . . .
 H54B H 0.281542 0.652249 0.863557 0.457 Uiso 1 1 d R U . . .
 H54C H 0.319982 0.617989 0.884177 0.457 Uiso 1 1 d R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb2 Al5 3.314(5) 3_655 ?
 Pb2 O18 2.267(10) . ?
 Pb2 O19 2.456(10) . ?
 Pb2 O17 2.480(11) . ?
 Pb2 O15 2.448(11) 3_655 ?
 Pb2 O24 2.646(14) . ?
 Pb1 O8 2.252(19) 4_565 ?
 Pb1 O8 2.252(19) 2_665 ?
 Pb1 O8 2.252(19) . ?
 Pb1 O8 2.252(19) 3_655 ?
 Pb1 O7 2.445(11) 2_665 ?
 Pb1 O7 2.445(11) 3_655 ?
 Pb1 O7 2.445(11) 4_565 ?
 Pb1 O7 2.445(11) . ?
 Pb3 O28 2.24(2) . ?
 Pb3 O29 2.420(12) 2_665 ?
 Pb3 O29 2.420(11) . ?
 Pb3 O29 2.420(11) 3_655 ?
 Pb3 O29 2.420(12) 4_565 ?
 Al1 Al1 2.847(7) 4_565 ?
 Al1 Al1 2.847(7) 3_655 ?
 Al1 O8 2.067(6) . ?
 Al1 O8 2.067(6) 2_665 ?
 Al1 O8 2.067(6) 4_565 ?
 Al1 O8 2.067(6) 3_655 ?
 Al1 O10 1.808(11) 3_655 ?
 Al1 O10 1.796(11) . ?
 Al1 O9 1.828(11) . ?
 Al1 O7 1.777(12) . ?
 Al5 Al3 2.806(6) 4_565 ?
 Al5 O14 1.853(10) . ?
 Al5 O18 1.911(11) 4_565 ?
 Al5 O16 1.843(11) . ?
 Al5 O25 1.850(11) 4_565 ?
 Al5 O15 1.784(11) . ?
 Al2 O14 1.736(11) . ?
 Al2 O11 1.778(11) . ?
 Al2 O10 1.768(11) . ?
 Al2 O13 1.724(11) . ?
 Al4 O20 1.850(11) . ?
 Al4 O18 1.904(10) . ?
 Al4 O13 1.860(10) . ?
 Al4 O16 1.824(11) . ?
 Al4 O17 1.799(11) . ?
 Al3 O14 1.805(11) 3_655 ?
 Al3 O18 1.890(11) . ?
 Al3 O9 1.868(12) . ?
 Al3 O13 1.792(10) . ?
 Al3 O19 1.785(11) . ?
 S2 O3 1.407(15) . ?
 S2 O4 1.422(14) . ?
 S2 N2 1.619(19) . ?
 S2 C30 1.742(9) . ?
 Al6 O20 1.781(11) . ?
 Al6 O21 1.843(12) . ?
 Al6 O16 1.887(13) . ?
 Al6 O25 1.812(11) 4_565 ?
 Al6 O23 1.852(13) . ?
 Al7 O20 1.737(11) . ?
 Al7 O27 1.772(12) . ?
 Al7 O25 1.727(11) . ?
 Al7 O26 1.781(13) . ?
 Al8 Al8 2.807(7) 4_565 ?
 Al8 Al8 2.807(7) 3_655 ?
 Al8 O27 1.783(12) . ?
 Al8 O27 1.779(12) 4_565 ?
 Al8 O28 2.038(7) . ?
 Al8 O29 1.770(12) . ?
 Al8 O23 1.810(12) . ?
 S1 O2 1.357(16) . ?
 S1 N1 1.54(2) . ?
 S1 C8 1.782(9) . ?
 S1 O1 1.394(16) . ?
 S3 N3 1.64(3) . ?
 S3 C47 1.762(12) . ?
 S3 O6 1.38(3) . ?
 S3 O5 1.43(3) . ?
 O8 O8 0.00(4) 4_565 ?
 O8 O8 0.00(4) 3_655 ?
 O8 O8 0.00(4) 2_665 ?
 O11 C4 1.31(2) . ?
 O21 C26 1.29(2) . ?
 O9 H9 0.9425 . ?
 O7 C2 1.42(2) . ?
 O12 C4 1.21(2) . ?
 O29 C40 1.41(2) . ?
 O19 C21 1.41(2) . ?
 O23 H23 0.9673 . ?
 O17 C24 1.39(2) . ?
 O26 C43 1.29(2) . ?
 O15 C18 1.428(19) . ?
 O24 C43 1.21(2) . ?
 O22 C26 1.24(2) . ?
 C43 C44 1.445(19) . ?
 N2 C36 1.44(3) . ?
 N2 C37 1.46(3) . ?
 C4 C5 1.485(19) . ?
 N1 C13 1.57(6) . ?
 N1 C14 1.44(4) . ?
 C26 C27 1.49(2) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.3900 . ?
 C29 C28 1.3900 . ?
 C30 C31 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C27 1.3900 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9500 . ?
 C24 H24 1.0000 . ?
 C24 C25 1.55(3) . ?
 C24 C23 1.44(3) . ?
 N3 C52 1.45(6) . ?
 N3 C53 1.48(2) . ?
 C2 H2 1.0000 . ?
 C2 C3 1.51(3) . ?
 C2 C1 1.47(3) . ?
 C21 H21 1.0000 . ?
 C21 C22 1.46(3) . ?
 C21 C20 1.48(3) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.47(3) . ?
 C18 C17 1.50(3) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C35 1.54(3) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C40 H40 1.0000 . ?
 C40 C41 1.55(3) . ?
 C40 C42 1.51(3) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.3900 . ?
 C6 C5 1.3900 . ?
 C7 H7 0.9500 . ?
 C7 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 C9 H9A 0.9500 . ?
 C9 C10 1.3900 . ?
 C10 H10 0.9500 . ?
 C10 C5 1.3900 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.54(4) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.3900 . ?
 C45 C46 1.3900 . ?
 C44 C49 1.3900 . ?
 C49 H49 0.9500 . ?
 C49 C48 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C47 1.3900 . ?
 C47 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 O31 C69 1.39(4) . ?
 O31 C64 1.38(6) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.48(4) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C12 1.52(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 H35C 0.9900 . ?
 C35 H35D 0.9900 . ?
 C35 C34 1.45(5) . ?
 C35 C33 1.50(2) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 O30 C58 1.377(10) . ?
 O30 C57 1.379(10) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C51 1.64(7) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C69 C65 1.3900 . ?
 C69 C68 1.3900 . ?
 C65 H65 0.9500 . ?
 C65 C66 1.3900 . ?
 C66 H66 0.9500 . ?
 C66 C67 1.3900 . ?
 C67 H67 0.9500 . ?
 C67 C70 1.3900 . ?
 C70 H70 0.9500 . ?
 C70 C68 1.3900 . ?
 C68 H68 0.9500 . ?
 C58 C63 1.3900 . ?
 C58 C59 1.3900 . ?
 C63 H63 0.9500 . ?
 C63 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C62 C61 1.3900 . ?
 C61 H61 0.9500 . ?
 C61 C60 1.3900 . ?
 C60 H60 0.9500 . ?
 C60 C59 1.3900 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C11 1.49(2) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C55 1.505(14) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C50 1.50(2) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C54 1.50(2) . ?
 C64 H64A 0.9802 . ?
 C64 H64B 0.9798 . ?
 C64 H64C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 C15 1.479(19) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.521(19) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C33 H33A 0.9797 . ?
 C33 H33B 0.9802 . ?
 C33 H33C 0.9806 . ?
 C11 H11A 0.9797 . ?
 C11 H11B 0.9796 . ?
 C11 H11C 0.9801 . ?
 C54 H54A 0.9799 . ?
 C54 H54B 0.9797 . ?
 C54 H54C 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
 O18 Pb2 Al5 33.9(3) . 3_655 ?
 O18 Pb2 O19 66.3(3) . . ?
 O18 Pb2 O17 65.2(3) . . ?
 O18 Pb2 O15 65.6(3) . 3_655 ?
 O18 Pb2 O24 83.8(4) . . ?
 O19 Pb2 Al5 75.8(2) . 3_655 ?
 O19 Pb2 O17 84.4(3) . . ?
 O19 Pb2 O24 150.0(4) . . ?
 O17 Pb2 Al5 98.2(3) . 3_655 ?
 O17 Pb2 O24 80.5(4) . . ?
 O15 Pb2 Al5 31.8(3) 3_655 3_655 ?
 O15 Pb2 O19 85.4(3) 3_655 . ?
 O15 Pb2 O17 129.7(4) 3_655 . ?
 O15 Pb2 O24 84.5(4) 3_655 . ?
 O24 Pb2 Al5 80.8(3) . 3_655 ?
 O8 Pb1 O8 0.000(2) 4_565 . ?
 O8 Pb1 O8 0.000(2) 3_655 2_665 ?
 O8 Pb1 O8 0.000(2) . 2_665 ?
 O8 Pb1 O8 0.000(2) 4_565 3_655 ?
 O8 Pb1 O8 0.000(2) 4_565 2_665 ?
 O8 Pb1 O8 0.000(2) . 3_655 ?
 O8 Pb1 O7 66.9(3) 4_565 2_665 ?
 O8 Pb1 O7 66.9(3) . 3_655 ?
 O8 Pb1 O7 66.9(3) . . ?
 O8 Pb1 O7 66.9(3) 3_655 2_665 ?
 O8 Pb1 O7 66.9(3) 2_665 3_655 ?
 O8 Pb1 O7 66.9(3) 2_665 2_665 ?
 O8 Pb1 O7 66.9(3) 2_665 . ?
 O8 Pb1 O7 66.9(3) 4_565 4_565 ?
 O8 Pb1 O7 66.9(3) 3_655 3_655 ?
 O8 Pb1 O7 66.9(3) . 4_565 ?
 O8 Pb1 O7 66.9(3) 4_565 . ?
 O8 Pb1 O7 66.9(3) 3_655 4_565 ?
 O8 Pb1 O7 66.9(3) 3_655 . ?
 O8 Pb1 O7 66.9(3) 2_665 4_565 ?
 O8 Pb1 O7 66.9(3) 4_565 3_655 ?
 O8 Pb1 O7 66.9(3) . 2_665 ?
 O7 Pb1 O7 81.15(19) 2_665 4_565 ?
 O7 Pb1 O7 81.15(19) 3_655 . ?
 O7 Pb1 O7 133.8(5) 2_665 . ?
 O7 Pb1 O7 81.15(19) 2_665 3_655 ?
 O7 Pb1 O7 133.8(5) 4_565 3_655 ?
 O7 Pb1 O7 81.15(19) 4_565 . ?
 O28 Pb3 O29 66.9(3) . 4_565 ?
 O28 Pb3 O29 66.9(3) . . ?
 O28 Pb3 O29 66.9(3) . 2_665 ?
 O28 Pb3 O29 66.9(3) . 3_655 ?
 O29 Pb3 O29 81.15(19) 3_655 2_665 ?
 O29 Pb3 O29 81.15(19) 4_565 . ?
 O29 Pb3 O29 81.15(19) 3_655 . ?
 O29 Pb3 O29 81.15(19) 4_565 2_665 ?
 O29 Pb3 O29 133.8(5) 2_665 . ?
 O29 Pb3 O29 133.8(5) 3_655 4_565 ?
 Al1 Al1 Al1 89.998(1) 3_655 4_565 ?
 O8 Al1 Al1 46.47(11) 3_655 4_565 ?
 O8 Al1 Al1 46.47(11) 4_565 3_655 ?
 O8 Al1 Al1 46.47(11) 2_665 4_565 ?
 O8 Al1 Al1 46.47(11) . 3_655 ?
 O8 Al1 Al1 46.47(11) . 4_565 ?
 O8 Al1 Al1 46.47(11) 2_665 3_655 ?
 O8 Al1 Al1 46.47(11) 3_655 3_655 ?
 O8 Al1 Al1 46.47(11) 4_565 4_565 ?
 O8 Al1 O8 0.0(10) 3_655 4_565 ?
 O8 Al1 O8 0.0(10) . 3_655 ?
 O8 Al1 O8 0.0(10) 2_665 4_565 ?
 O8 Al1 O8 0.0(10) . 2_665 ?
 O8 Al1 O8 0.0(10) . 4_565 ?
 O8 Al1 O8 0.0(10) 2_665 3_655 ?
 O10 Al1 Al1 118.1(4) . 3_655 ?
 O10 Al1 Al1 117.8(4) 3_655 4_565 ?
 O10 Al1 Al1 38.0(4) . 4_565 ?
 O10 Al1 Al1 37.7(4) 3_655 3_655 ?
 O10 Al1 O8 82.6(4) . 4_565 ?
 O10 Al1 O8 82.6(4) . . ?
 O10 Al1 O8 82.3(4) 3_655 . ?
 O10 Al1 O8 82.3(4) 3_655 3_655 ?
 O10 Al1 O8 82.6(4) . 3_655 ?
 O10 Al1 O8 82.6(4) . 2_665 ?
 O10 Al1 O8 82.3(4) 3_655 4_565 ?
 O10 Al1 O8 82.3(4) 3_655 2_665 ?
 O10 Al1 O10 125.8(7) . 3_655 ?
 O10 Al1 O9 95.6(5) . . ?
 O10 Al1 O9 94.9(5) 3_655 . ?
 O9 Al1 Al1 131.6(4) . 3_655 ?
 O9 Al1 Al1 132.7(4) . 4_565 ?
 O9 Al1 O8 174.7(6) . . ?
 O9 Al1 O8 174.7(6) . 2_665 ?
 O9 Al1 O8 174.7(6) . 3_655 ?
 O9 Al1 O8 174.7(6) . 4_565 ?
 O7 Al1 Al1 95.1(4) . 4_565 ?
 O7 Al1 Al1 95.6(4) . 3_655 ?
 O7 Al1 O8 84.5(6) . 3_655 ?
 O7 Al1 O8 84.5(6) . 4_565 ?
 O7 Al1 O8 84.5(6) . 2_665 ?
 O7 Al1 O8 84.5(6) . . ?
 O7 Al1 O10 115.2(5) . 3_655 ?
 O7 Al1 O10 114.7(5) . . ?
 O7 Al1 O9 100.7(5) . . ?
 Al3 Al5 Pb2 64.27(13) 4_565 4_565 ?
 O14 Al5 Pb2 99.3(3) . 4_565 ?
 O14 Al5 Al3 39.3(3) . 4_565 ?
 O14 Al5 O18 80.5(5) . 4_565 ?
 O18 Al5 Pb2 41.5(3) 4_565 4_565 ?
 O18 Al5 Al3 42.1(3) 4_565 4_565 ?
 O16 Al5 Pb2 149.7(4) . 4_565 ?
 O16 Al5 Al3 135.9(4) . 4_565 ?
 O16 Al5 O14 96.6(5) . . ?
 O16 Al5 O18 168.5(5) . 4_565 ?
 O16 Al5 O25 83.3(5) . 4_565 ?
 O25 Al5 Pb2 101.3(4) 4_565 4_565 ?
 O25 Al5 Al3 126.1(4) 4_565 4_565 ?
 O25 Al5 O14 137.8(5) 4_565 . ?
 O25 Al5 O18 91.4(5) 4_565 4_565 ?
 O15 Al5 Pb2 46.3(4) . 4_565 ?
 O15 Al5 Al3 95.5(4) . 4_565 ?
 O15 Al5 O14 110.3(5) . . ?
 O15 Al5 O18 87.5(5) . 4_565 ?
 O15 Al5 O16 103.9(5) . . ?
 O15 Al5 O25 110.6(5) . 4_565 ?
 O14 Al2 O11 110.2(5) . . ?
 O14 Al2 O10 109.1(5) . . ?
 O10 Al2 O11 108.6(5) . . ?
 O13 Al2 O14 112.4(5) . . ?
 O13 Al2 O11 107.4(5) . . ?
 O13 Al2 O10 109.1(5) . . ?
 O20 Al4 O18 91.6(5) . . ?
 O20 Al4 O13 135.7(5) . . ?
 O13 Al4 O18 80.8(4) . . ?
 O16 Al4 O20 82.6(5) . . ?
 O16 Al4 O18 168.8(5) . . ?
 O16 Al4 O13 96.6(5) . . ?
 O17 Al4 O20 111.9(5) . . ?
 O17 Al4 O18 87.6(5) . . ?
 O17 Al4 O13 111.3(5) . . ?
 O17 Al4 O16 103.4(5) . . ?
 O14 Al3 Al5 40.5(3) 3_655 3_655 ?
 O14 Al3 O18 82.3(5) 3_655 . ?
 O14 Al3 O9 93.6(5) 3_655 . ?
 O18 Al3 Al5 42.7(3) . 3_655 ?
 O9 Al3 Al5 134.0(4) . 3_655 ?
 O9 Al3 O18 172.2(5) . . ?
 O13 Al3 Al5 112.8(4) . 3_655 ?
 O13 Al3 O14 123.1(5) . 3_655 ?
 O13 Al3 O18 82.9(5) . . ?
 O13 Al3 O9 93.9(5) . . ?
 O19 Al3 Al5 101.2(4) . 3_655 ?
 O19 Al3 O14 117.3(5) . 3_655 ?
 O19 Al3 O18 89.5(5) . . ?
 O19 Al3 O9 98.3(5) . . ?
 O19 Al3 O13 117.2(5) . . ?
 O3 S2 O4 119.4(9) . . ?
 O3 S2 N2 108.6(10) . . ?
 O3 S2 C30 105.5(7) . . ?
 O4 S2 N2 107.9(10) . . ?
 O4 S2 C30 108.5(8) . . ?
 N2 S2 C30 106.3(8) . . ?
 O20 Al6 O21 116.1(6) . . ?
 O20 Al6 O16 82.8(5) . . ?
 O20 Al6 O25 121.7(5) . 4_565 ?
 O20 Al6 O23 94.0(5) . . ?
 O21 Al6 O16 94.4(5) . . ?
 O21 Al6 O23 92.8(5) . . ?
 O25 Al6 O21 121.2(6) 4_565 . ?
 O25 Al6 O16 83.1(5) 4_565 . ?
 O25 Al6 O23 93.1(5) 4_565 . ?
 O23 Al6 O16 172.7(5) . . ?
 O20 Al7 O27 109.2(5) . . ?
 O20 Al7 O26 107.9(6) . . ?
 O27 Al7 O26 103.0(6) . . ?
 O25 Al7 O20 113.1(5) . . ?
 O25 Al7 O27 109.7(6) . . ?
 O25 Al7 O26 113.4(6) . . ?
 Al8 Al8 Al8 90.002(2) 3_655 4_565 ?
 O27 Al8 Al8 116.8(4) . 4_565 ?
 O27 Al8 Al8 38.0(4) 4_565 4_565 ?
 O27 Al8 Al8 38.0(4) . 3_655 ?
 O27 Al8 Al8 116.8(4) 4_565 3_655 ?
 O27 Al8 O27 122.4(7) 4_565 . ?
 O27 Al8 O28 82.2(5) 4_565 . ?
 O27 Al8 O28 82.1(5) . . ?
 O27 Al8 O23 95.9(5) . . ?
 O27 Al8 O23 94.2(5) 4_565 . ?
 O28 Al8 Al8 46.49(14) . 4_565 ?
 O28 Al8 Al8 46.49(14) . 3_655 ?
 O29 Al8 Al8 95.3(4) . 4_565 ?
 O29 Al8 Al8 95.8(4) . 3_655 ?
 O29 Al8 O27 116.3(6) . 4_565 ?
 O29 Al8 O27 116.9(6) . . ?
 O29 Al8 O28 84.7(7) . . ?
 O29 Al8 O23 101.3(6) . . ?
 O23 Al8 Al8 132.8(4) . 3_655 ?
 O23 Al8 Al8 131.0(5) . 4_565 ?
 O23 Al8 O28 173.9(7) . . ?
 O2 S1 N1 108.4(12) . . ?
 O2 S1 C8 107.2(9) . . ?
 O2 S1 O1 119.9(12) . . ?
 N1 S1 C8 105.5(9) . . ?
 O1 S1 N1 107.5(14) . . ?
 O1 S1 C8 107.4(9) . . ?
 N3 S3 C47 108.2(10) . . ?
 O6 S3 N3 108(2) . . ?
 O6 S3 C47 106.6(15) . . ?
 O6 S3 O5 120(2) . . ?
 O5 S3 N3 103.3(19) . . ?
 O5 S3 C47 109.8(15) . . ?
 Al2 O14 Al5 129.9(6) . . ?
 Al2 O14 Al3 129.9(6) . 4_565 ?
 Al3 O14 Al5 100.2(5) 4_565 . ?
 Al1 O8 Pb1 103.1(5) 2_665 . ?
 Al1 O8 Pb1 103.1(5) . . ?
 Al1 O8 Pb1 103.1(5) 3_655 . ?
 Al1 O8 Pb1 103.1(5) 4_565 . ?
 Al1 O8 Al1 87.1(2) 2_665 4_565 ?
 Al1 O8 Al1 87.1(2) 3_655 . ?
 Al1 O8 Al1 87.1(2) 4_565 . ?
 Al1 O8 Al1 153.8(10) 4_565 3_655 ?
 Al1 O8 Al1 153.8(10) 2_665 . ?
 Al1 O8 Al1 87.1(2) 2_665 3_655 ?
 O8 O8 Pb1 0(10) 3_655 . ?
 O8 O8 Pb1 0(10) 4_565 . ?
 O8 O8 Pb1 0(10) 2_665 . ?
 O8 O8 Al1 0(10) 3_655 3_655 ?
 O8 O8 Al1 0(10) 4_565 3_655 ?
 O8 O8 Al1 0(10) 3_655 4_565 ?
 O8 O8 Al1 0(10) 4_565 4_565 ?
 O8 O8 Al1 0(10) 2_665 3_655 ?
 O8 O8 Al1 0(10) 2_665 4_565 ?
 O8 O8 Al1 0(10) 2_665 2_665 ?
 O8 O8 Al1 0(10) 4_565 2_665 ?
 O8 O8 Al1 0(10) 4_565 . ?
 O8 O8 Al1 0(10) 3_655 2_665 ?
 O8 O8 Al1 0(10) 2_665 . ?
 O8 O8 Al1 0(10) 3_655 . ?
 O8 O8 O8 0(10) 4_565 2_665 ?
 O8 O8 O8 0(10) 4_565 3_655 ?
 O8 O8 O8 0(10) 3_655 2_665 ?
 Al6 O20 Al4 97.9(5) . . ?
 Al7 O20 Al4 132.8(6) . . ?
 Al7 O20 Al6 129.2(6) . . ?
 Al5 O18 Pb2 104.6(4) 3_655 . ?
 Al4 O18 Pb2 105.8(4) . . ?
 Al4 O18 Al5 144.6(6) . 3_655 ?
 Al3 O18 Pb2 104.0(4) . . ?
 Al3 O18 Al5 95.1(5) . 3_655 ?
 Al3 O18 Al4 94.6(5) . . ?
 C4 O11 Al2 128.8(11) . . ?
 Al1 O10 Al1 104.4(6) . 4_565 ?
 Al2 O10 Al1 127.6(6) . . ?
 Al2 O10 Al1 127.9(6) . 4_565 ?
 C26 O21 Al6 131.6(12) . . ?
 Al1 O9 Al3 127.9(6) . . ?
 Al1 O9 H9 112.6 . . ?
 Al3 O9 H9 109.6 . . ?
 Al2 O13 Al4 130.0(6) . . ?
 Al2 O13 Al3 130.3(6) . . ?
 Al3 O13 Al4 99.6(5) . . ?
 Al7 O27 Al8 126.7(7) . . ?
 Al7 O27 Al8 128.6(7) . 3_655 ?
 Al8 O27 Al8 104.0(7) 3_655 . ?
 Al5 O16 Al6 95.1(5) . . ?
 Al4 O16 Al5 139.4(6) . . ?
 Al4 O16 Al6 95.1(5) . . ?
 Al1 O7 Pb1 105.5(5) . . ?
 C2 O7 Pb1 126.9(10) . . ?
 C2 O7 Al1 126.5(11) . . ?
 Al8 O28 Pb3 103.2(6) 2_665 . ?
 Al8 O28 Pb3 103.2(6) . . ?
 Al8 O28 Pb3 103.2(6) 3_655 . ?
 Al8 O28 Pb3 103.2(6) 4_565 . ?
 Al8 O28 Al8 87.0(3) 4_565 2_665 ?
 Al8 O28 Al8 153.7(12) . 2_665 ?
 Al8 O28 Al8 87.0(3) 3_655 2_665 ?
 Al8 O28 Al8 87.0(3) . 3_655 ?
 Al8 O28 Al8 87.0(3) . 4_565 ?
 Al8 O28 Al8 153.7(12) 3_655 4_565 ?
 Al8 O29 Pb3 105.3(5) . . ?
 C40 O29 Pb3 124.3(11) . . ?
 C40 O29 Al8 127.8(11) . . ?
 Al3 O19 Pb2 100.3(5) . . ?
 C21 O19 Pb2 125.8(10) . . ?
 C21 O19 Al3 133.8(11) . . ?
 Al6 O25 Al5 97.5(5) 3_655 3_655 ?
 Al7 O25 Al5 133.2(6) . 3_655 ?
 Al7 O25 Al6 129.2(6) . 3_655 ?
 Al6 O23 H23 98.2 . . ?
 Al8 O23 Al6 130.8(6) . . ?
 Al8 O23 H23 130.3 . . ?
 Al4 O17 Pb2 101.2(5) . . ?
 C24 O17 Pb2 129.7(10) . . ?
 C24 O17 Al4 129.0(11) . . ?
 C43 O26 Al7 125.6(12) . . ?
 Al5 O15 Pb2 101.9(5) . 4_565 ?
 C18 O15 Pb2 129.5(10) . 4_565 ?
 C18 O15 Al5 128.5(11) . . ?
 C43 O24 Pb2 164.5(13) . . ?
 O26 C43 C44 118.5(17) . . ?
 O24 C43 O26 121.0(16) . . ?
 O24 C43 C44 120(2) . . ?
 C36 N2 S2 119.7(19) . . ?
 C36 N2 C37 118(2) . . ?
 C37 N2 S2 115.0(17) . . ?
 O11 C4 C5 117.2(15) . . ?
 O12 C4 O11 123.4(16) . . ?
 O12 C4 C5 119.5(16) . . ?
 S1 N1 C13 122(3) . . ?
 C14 N1 S1 119(3) . . ?
 C14 N1 C13 118(4) . . ?
 O21 C26 C27 117.1(16) . . ?
 O22 C26 O21 125.5(18) . . ?
 O22 C26 C27 117.3(16) . . ?
 C30 C29 H29 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C29 C30 S2 122.0(7) . . ?
 C31 C30 S2 118.0(7) . . ?
 C31 C30 C29 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C30 C31 C32 120.0 . . ?
 C32 C31 H31 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C27 C32 C31 120.0 . . ?
 C27 C32 H32 120.0 . . ?
 C32 C27 C26 118.6(11) . . ?
 C32 C27 C28 120.0 . . ?
 C28 C27 C26 121.4(11) . . ?
 C29 C28 H28 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 O17 C24 H24 108.5 . . ?
 O17 C24 C25 108.8(16) . . ?
 O17 C24 C23 113.3(19) . . ?
 C25 C24 H24 108.5 . . ?
 C23 C24 H24 108.5 . . ?
 C23 C24 C25 109(2) . . ?
 C52 N3 S3 114(4) . . ?
 C53 N3 S3 117(4) . . ?
 C53 N3 C52 118(5) . . ?
 O7 C2 H2 108.5 . . ?
 O7 C2 C3 109.8(16) . . ?
 O7 C2 C1 108.3(17) . . ?
 C3 C2 H2 108.5 . . ?
 C1 C2 H2 108.5 . . ?
 C1 C2 C3 113.0(19) . . ?
 O19 C21 H21 108.2 . . ?
 O19 C21 C22 113.4(17) . . ?
 O19 C21 C20 109.2(19) . . ?
 C22 C21 H21 108.2 . . ?
 C22 C21 C20 109(2) . . ?
 C20 C21 H21 108.2 . . ?
 O15 C18 H18 109.8 . . ?
 O15 C18 C19 111.6(17) . . ?
 O15 C18 C17 108.1(16) . . ?
 C19 C18 H18 109.8 . . ?
 C19 C18 C17 108(2) . . ?
 C17 C18 H18 109.8 . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 N2 C36 H36A 109.0 . . ?
 N2 C36 H36B 109.0 . . ?
 N2 C36 C35 113(2) . . ?
 H36A C36 H36B 107.8 . . ?
 C35 C36 H36A 109.0 . . ?
 C35 C36 H36B 109.0 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 O29 C40 H40 107.2 . . ?
 O29 C40 C41 113(2) . . ?
 O29 C40 C42 108.9(18) . . ?
 C41 C40 H40 107.2 . . ?
 C42 C40 H40 107.2 . . ?
 C42 C40 C41 113(2) . . ?
 C7 C6 H6 120.0 . . ?
 C7 C6 C5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 C6 C7 H7 120.0 . . ?
 C6 C7 C8 120.0 . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 S1 119.3(7) . . ?
 C9 C8 S1 120.7(7) . . ?
 C9 C8 C7 120.0 . . ?
 C8 C9 H9A 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 C10 C9 H9A 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C9 C10 C5 120.0 . . ?
 C5 C10 H10 120.0 . . ?
 C6 C5 C4 118.2(10) . . ?
 C10 C5 C4 121.8(10) . . ?
 C10 C5 C6 120.0 . . ?
 N2 C37 H37A 108.5 . . ?
 N2 C37 H37B 108.5 . . ?
 N2 C37 C38 115(2) . . ?
 H37A C37 H37B 107.5 . . ?
 C38 C37 H37A 108.5 . . ?
 C38 C37 H37B 108.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C44 C45 H45 120.0 . . ?
 C44 C45 C46 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C45 C44 C43 118.7(13) . . ?
 C45 C44 C49 120.0 . . ?
 C49 C44 C43 121.2(13) . . ?
 C44 C49 H49 120.0 . . ?
 C48 C49 C44 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C49 C48 H48 120.0 . . ?
 C49 C48 C47 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C48 C47 S3 118.2(14) . . ?
 C46 C47 S3 121.6(14) . . ?
 C46 C47 C48 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C64 O31 C69 113(4) . . ?
 C24 C23 H23A 109.5 . . ?
 C24 C23 H23B 109.5 . . ?
 C24 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C37 C38 H38A 109.1 . . ?
 C37 C38 H38B 109.1 . . ?
 H38A C38 H38B 107.9 . . ?
 C39 C38 C37 112(2) . . ?
 C39 C38 H38A 109.1 . . ?
 C39 C38 H38B 109.1 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 N1 C13 H13A 110.3 . . ?
 N1 C13 H13B 110.3 . . ?
 H13A C13 H13B 108.6 . . ?
 C12 C13 N1 107(5) . . ?
 C12 C13 H13A 110.3 . . ?
 C12 C13 H13B 110.3 . . ?
 C36 C35 H35A 109.8 . . ?
 C36 C35 H35B 109.8 . . ?
 C36 C35 H35C 106.4 . . ?
 C36 C35 H35D 106.4 . . ?
 H35A C35 H35B 108.2 . . ?
 H35C C35 H35D 106.5 . . ?
 C34 C35 C36 109(3) . . ?
 C34 C35 H35A 109.8 . . ?
 C34 C35 H35B 109.8 . . ?
 C33 C35 C36 124(5) . . ?
 C33 C35 H35C 106.4 . . ?
 C33 C35 H35D 106.4 . . ?
 C18 C17 H17A 109.5 . . ?
 C18 C17 H17B 109.5 . . ?
 C18 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C58 O30 C57 114.0(12) . . ?
 N3 C52 H52A 109.0 . . ?
 N3 C52 H52B 109.0 . . ?
 N3 C52 C51 113(5) . . ?
 H52A C52 H52B 107.8 . . ?
 C51 C52 H52A 109.0 . . ?
 C51 C52 H52B 109.0 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 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 . . ?
 C21 C20 H20A 109.5 . . ?
 C21 C20 H20B 109.5 . . ?
 C21 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C65 C69 O31 128(3) . . ?
 C65 C69 C68 120.0 . . ?
 C68 C69 O31 112(3) . . ?
 C69 C65 H65 120.0 . . ?
 C69 C65 C66 120.0 . . ?
 C66 C65 H65 120.0 . . ?
 C65 C66 H66 120.0 . . ?
 C67 C66 C65 120.0 . . ?
 C67 C66 H66 120.0 . . ?
 C66 C67 H67 120.0 . . ?
 C66 C67 C70 120.0 . . ?
 C70 C67 H67 120.0 . . ?
 C67 C70 H70 120.0 . . ?
 C68 C70 C67 120.0 . . ?
 C68 C70 H70 120.0 . . ?
 C69 C68 H68 120.0 . . ?
 C70 C68 C69 120.0 . . ?
 C70 C68 H68 120.0 . . ?
 O30 C58 C63 120(2) . . ?
 O30 C58 C59 120(2) . . ?
 C63 C58 C59 120.0 . . ?
 C58 C63 H63 120.0 . . ?
 C58 C63 C62 120.0 . . ?
 C62 C63 H63 120.0 . . ?
 C63 C62 H62 120.0 . . ?
 C63 C62 C61 120.0 . . ?
 C61 C62 H62 120.0 . . ?
 C62 C61 H61 120.0 . . ?
 C60 C61 C62 120.0 . . ?
 C60 C61 H61 120.0 . . ?
 C61 C60 H60 120.0 . . ?
 C59 C60 C61 120.0 . . ?
 C59 C60 H60 120.0 . . ?
 C60 C59 C58 120.0 . . ?
 O30 C57 H57A 109.5 . . ?
 O30 C57 H57B 109.5 . . ?
 O30 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C13 C12 H12A 109.0 . . ?
 C13 C12 H12B 109.0 . . ?
 H12A C12 H12B 107.8 . . ?
 C11 C12 C13 113(2) . . ?
 C11 C12 H12A 109.0 . . ?
 C11 C12 H12B 109.0 . . ?
 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 . . ?
 N3 C53 H53A 113.0 . . ?
 N3 C53 H53B 113.0 . . ?
 N3 C53 C55 93(4) . . ?
 H53A C53 H53B 110.4 . . ?
 C55 C53 H53A 113.0 . . ?
 C55 C53 H53B 113.0 . . ?
 C52 C51 H51A 113.7 . . ?
 C52 C51 H51B 113.7 . . ?
 H51A C51 H51B 110.9 . . ?
 C50 C51 C52 90(4) . . ?
 C50 C51 H51A 113.7 . . ?
 C50 C51 H51B 113.7 . . ?
 C53 C55 H55A 109.5 . . ?
 C53 C55 H55B 109.5 . . ?
 H55A C55 H55B 108.1 . . ?
 C54 C55 C53 110.7(19) . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 O31 C64 H64A 109.6 . . ?
 O31 C64 H64B 110.2 . . ?
 O31 C64 H64C 108.7 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.4 . . ?
 H64B C64 H64C 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 . . ?
 N1 C14 H14A 106.9 . . ?
 N1 C14 H14B 106.9 . . ?
 N1 C14 C15 122(3) . . ?
 H14A C14 H14B 106.7 . . ?
 C15 C14 H14A 106.9 . . ?
 C15 C14 H14B 106.9 . . ?
 C14 C15 H15A 108.3 . . ?
 C14 C15 H15B 108.3 . . ?
 C14 C15 C16 116(3) . . ?
 H15A C15 H15B 107.4 . . ?
 C16 C15 H15A 108.3 . . ?
 C16 C15 H15B 108.3 . . ?
 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 . . ?
 C35 C33 H33A 111.3 . . ?
 C35 C33 H33B 108.0 . . ?
 C35 C33 H33C 109.2 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.4 . . ?
 C12 C11 H11A 105.8 . . ?
 C12 C11 H11B 114.5 . . ?
 C12 C11 H11C 107.9 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C55 C54 H54A 103.9 . . ?
 C55 C54 H54B 112.6 . . ?
 C55 C54 H54C 111.7 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 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 Al5 O14 Al2 -152.9(6) 4_565 . . . ?
 Pb2 Al5 O14 Al3 26.4(4) 4_565 . . 4_565 ?
 Pb2 Al5 O16 Al4 162.5(5) 4_565 . . . ?
 Pb2 Al5 O16 Al6 -93.6(8) 4_565 . . . ?
 Pb2 Al5 O15 C18 -179.6(16) 4_565 . . . ?
 Pb2 O19 C21 C22 -60(2) . . . . ?
 Pb2 O19 C21 C20 63(2) . . . . ?
 Pb2 O17 C24 C25 35(2) . . . . ?
 Pb2 O17 C24 C23 -87(3) . . . . ?
 Pb2 O15 C18 C19 -19(3) 4_565 . . . ?
 Pb2 O15 C18 C17 99.1(19) 4_565 . . . ?
 Pb2 O24 C43 O26 -55(6) . . . . ?
 Pb2 O24 C43 C44 123(4) . . . . ?
 Pb1 O7 C2 C3 -96.0(17) . . . . ?
 Pb1 O7 C2 C1 28(2) . . . . ?
 Pb3 O29 C40 C41 89(2) . . . . ?
 Pb3 O29 C40 C42 -37(3) . . . . ?
 Al1 Al1 O10 Al1 46.9(6) 3_655 . . 4_565 ?
 Al1 Al1 O10 Al2 175.6(11) 4_565 . . . ?
 Al1 Al1 O10 Al2 -137.4(6) 3_655 . . . ?
 Al1 Al1 O9 Al3 -71.6(8) 4_565 . . . ?
 Al1 Al1 O9 Al3 73.4(8) 3_655 . . . ?
 Al1 Al1 O7 Pb1 -44.9(4) 3_655 . . . ?
 Al1 Al1 O7 Pb1 45.6(4) 4_565 . . . ?
 Al1 Al1 O7 C2 146.3(13) 3_655 . . . ?
 Al1 Al1 O7 C2 -123.2(13) 4_565 . . . ?
 Al1 O7 C2 C3 71(2) . . . . ?
 Al1 O7 C2 C1 -165.7(14) . . . . ?
 Al5 Al3 O18 Pb2 -106.5(5) 3_655 . . . ?
 Al5 Al3 O18 Al4 146.0(6) 3_655 . . . ?
 Al5 Al3 O9 Al1 -66.4(9) 3_655 . . . ?
 Al5 Al3 O13 Al2 139.2(6) 3_655 . . . ?
 Al5 Al3 O13 Al4 -42.4(5) 3_655 . . . ?
 Al5 Al3 O19 Pb2 40.6(4) 3_655 . . . ?
 Al5 Al3 O19 C21 -144.5(14) 3_655 . . . ?
 Al5 O15 C18 C19 160(2) . . . . ?
 Al5 O15 C18 C17 -81(2) . . . . ?
 Al2 O11 C4 O12 8(2) . . . . ?
 Al2 O11 C4 C5 -172.4(10) . . . . ?
 Al4 O17 C24 C25 -139.0(14) . . . . ?
 Al4 O17 C24 C23 99(2) . . . . ?
 Al3 Al5 O14 Al2 -179.3(11) 4_565 . . . ?
 Al3 Al5 O16 Al4 40.5(14) 4_565 . . . ?
 Al3 Al5 O16 Al6 144.4(4) 4_565 . . . ?
 Al3 Al5 O15 Pb2 -46.0(4) 4_565 . . 4_565 ?
 Al3 Al5 O15 C18 134.4(13) 4_565 . . . ?
 Al3 O19 C21 C22 126.4(17) . . . . ?
 Al3 O19 C21 C20 -111(2) . . . . ?
 S2 N2 C36 C35 137(2) . . . . ?
 S2 N2 C37 C38 -99(2) . . . . ?
 S2 C30 C31 C32 177.7(10) . . . . ?
 Al6 O21 C26 O22 5(3) . . . . ?
 Al6 O21 C26 C27 -170.7(11) . . . . ?
 Al7 O26 C43 O24 20(3) . . . . ?
 Al7 O26 C43 C44 -158.5(12) . . . . ?
 Al8 Al8 O27 Al7 171.2(11) 3_655 . . . ?
 Al8 Al8 O27 Al7 -139.1(6) 4_565 . . . ?
 Al8 Al8 O27 Al8 49.7(6) 4_565 . . 3_655 ?
 Al8 Al8 O29 Pb3 -45.7(4) 4_565 . . . ?
 Al8 Al8 O29 Pb3 44.9(4) 3_655 . . . ?
 Al8 Al8 O29 C40 116.6(17) 4_565 . . . ?
 Al8 Al8 O29 C40 -152.8(16) 3_655 . . . ?
 Al8 Al8 O23 Al6 73.2(9) 4_565 . . . ?
 Al8 Al8 O23 Al6 -70.4(10) 3_655 . . . ?
 Al8 O29 C40 C41 -70(3) . . . . ?
 Al8 O29 C40 C42 163.4(16) . . . . ?
 S1 N1 C13 C12 111(5) . . . . ?
 S1 N1 C14 C15 -132(3) . . . . ?
 S1 C8 C9 C10 178.7(11) . . . . ?
 S3 N3 C52 C51 113(4) . . . . ?
 S3 N3 C53 C55 -119(4) . . . . ?
 S3 C47 C46 C45 -174.8(13) . . . . ?
 O14 Al5 O16 Al4 41.0(11) . . . . ?
 O14 Al5 O16 Al6 144.9(5) . . . . ?
 O14 Al5 O15 Pb2 -83.4(5) . . . 4_565 ?
 O14 Al5 O15 C18 96.9(14) . . . . ?
 O14 Al2 O11 C4 54.2(14) . . . . ?
 O14 Al2 O10 Al1 154.4(7) . . . . ?
 O14 Al2 O10 Al1 -30.9(9) . . . 4_565 ?
 O14 Al2 O13 Al4 26.7(9) . . . . ?
 O14 Al2 O13 Al3 -155.2(7) . . . . ?
 O14 Al3 O18 Pb2 -116.8(5) 3_655 . . . ?
 O14 Al3 O18 Al5 -10.3(5) 3_655 . . 3_655 ?
 O14 Al3 O18 Al4 135.7(5) 3_655 . . . ?
 O14 Al3 O9 Al1 -62.7(8) 3_655 . . . ?
 O14 Al3 O13 Al2 94.4(9) 3_655 . . . ?
 O14 Al3 O13 Al4 -87.1(6) 3_655 . . . ?
 O14 Al3 O19 Pb2 80.3(6) 3_655 . . . ?
 O14 Al3 O19 C21 -104.8(15) 3_655 . . . ?
 O8 Al1 O10 Al1 15.8(7) 3_655 . . 4_565 ?
 O8 Al1 O10 Al1 15.8(7) 4_565 . . 4_565 ?
 O8 Al1 O10 Al1 15.8(7) 2_665 . . 4_565 ?
 O8 Al1 O10 Al1 15.8(7) . . . 4_565 ?
 O8 Al1 O10 Al2 -168.5(9) 2_665 . . . ?
 O8 Al1 O10 Al2 -168.5(9) 4_565 . . . ?
 O8 Al1 O10 Al2 -168.5(9) 3_655 . . . ?
 O8 Al1 O10 Al2 -168.5(9) . . . . ?
 O8 Al1 O7 Pb1 0.3(4) . . . . ?
 O8 Al1 O7 Pb1 0.3(4) 4_565 . . . ?
 O8 Al1 O7 Pb1 0.3(4) 3_655 . . . ?
 O8 Al1 O7 Pb1 0.3(4) 2_665 . . . ?
 O8 Al1 O7 C2 -168.5(14) 2_665 . . . ?
 O8 Al1 O7 C2 -168.5(14) 3_655 . . . ?
 O8 Al1 O7 C2 -168.5(14) . . . . ?
 O8 Al1 O7 C2 -168.5(14) 4_565 . . . ?
 O20 Al4 O13 Al2 -87.7(10) . . . . ?
 O20 Al4 O13 Al3 93.8(7) . . . . ?
 O20 Al4 O16 Al5 94.5(11) . . . . ?
 O20 Al4 O16 Al6 -9.5(4) . . . . ?
 O20 Al4 O17 Pb2 -86.8(5) . . . . ?
 O20 Al4 O17 C24 88.3(15) . . . . ?
 O20 Al6 O21 C26 79.8(17) . . . . ?
 O20 Al6 O16 Al5 -130.8(5) . . . . ?
 O20 Al6 O16 Al4 9.8(5) . . . . ?
 O20 Al6 O23 Al8 58.7(9) . . . . ?
 O20 Al7 O27 Al8 34.4(9) . . . . ?
 O20 Al7 O27 Al8 -156.5(7) . . . 3_655 ?
 O20 Al7 O25 Al5 -22.2(10) . . . 3_655 ?
 O20 Al7 O25 Al6 153.0(7) . . . 3_655 ?
 O20 Al7 O26 C43 57.0(16) . . . . ?
 O18 Al5 O14 Al2 170.0(8) 4_565 . . . ?
 O18 Al5 O14 Al3 -10.7(5) 4_565 . . 4_565 ?
 O18 Al5 O16 Al4 -34(3) 4_565 . . . ?
 O18 Al5 O16 Al6 70(3) 4_565 . . . ?
 O18 Al5 O15 Pb2 -4.5(5) 4_565 . . 4_565 ?
 O18 Al5 O15 C18 175.8(14) 4_565 . . . ?
 O18 Al4 O20 Al6 -179.5(5) . . . . ?
 O18 Al4 O20 Al7 -3.8(8) . . . . ?
 O18 Al4 O13 Al2 -170.4(8) . . . . ?
 O18 Al4 O13 Al3 11.1(5) . . . . ?
 O18 Al4 O16 Al5 35(3) . . . . ?
 O18 Al4 O16 Al6 -69(3) . . . . ?
 O18 Al4 O17 Pb2 3.9(5) . . . . ?
 O18 Al4 O17 C24 179.0(15) . . . . ?
 O18 Al3 O13 Al2 170.4(8) . . . . ?
 O18 Al3 O13 Al4 -11.1(5) . . . . ?
 O18 Al3 O19 Pb2 -0.7(4) . . . . ?
 O18 Al3 O19 C21 174.2(15) . . . . ?
 O11 Al2 O14 Al5 93.2(8) . . . . ?
 O11 Al2 O14 Al3 -85.9(8) . . . 4_565 ?
 O11 Al2 O10 Al1 89.2(8) . . . 4_565 ?
 O11 Al2 O10 Al1 -85.4(8) . . . . ?
 O11 Al2 O13 Al4 -94.6(8) . . . . ?
 O11 Al2 O13 Al3 83.4(8) . . . . ?
 O11 C4 C5 C6 170.5(11) . . . . ?
 O11 C4 C5 C10 -9.5(19) . . . . ?
 O10 Al1 O10 Al1 90.7(8) 3_655 . . 4_565 ?
 O10 Al1 O10 Al2 -93.6(9) 3_655 . . . ?
 O10 Al1 O9 Al3 -62.5(8) . . . . ?
 O10 Al1 O9 Al3 64.2(8) 3_655 . . . ?
 O10 Al1 O7 Pb1 -78.5(6) 3_655 . . . ?
 O10 Al1 O7 Pb1 79.5(6) . . . . ?
 O10 Al1 O7 C2 -89.3(14) . . . . ?
 O10 Al1 O7 C2 112.7(14) 3_655 . . . ?
 O10 Al2 O14 Al5 -147.6(7) . . . . ?
 O10 Al2 O14 Al3 33.3(9) . . . 4_565 ?
 O10 Al2 O11 C4 -65.3(14) . . . . ?
 O10 Al2 O13 Al4 147.8(7) . . . . ?
 O10 Al2 O13 Al3 -34.1(9) . . . . ?
 O21 Al6 O20 Al4 81.6(6) . . . . ?
 O21 Al6 O20 Al7 -94.3(9) . . . . ?
 O21 Al6 O16 Al5 113.4(5) . . . . ?
 O21 Al6 O16 Al4 -106.0(5) . . . . ?
 O21 Al6 O23 Al8 175.1(8) . . . . ?
 O21 C26 C27 C32 167.0(13) . . . . ?
 O21 C26 C27 C28 -12(2) . . . . ?
 O9 Al1 O10 Al1 -169.1(5) . . . 4_565 ?
 O9 Al1 O10 Al2 6.5(9) . . . . ?
 O9 Al1 O7 Pb1 -179.1(5) . . . . ?
 O9 Al1 O7 C2 12.0(14) . . . . ?
 O9 Al3 O13 Al2 -2.5(8) . . . . ?
 O9 Al3 O13 Al4 176.0(5) . . . . ?
 O9 Al3 O19 Pb2 178.7(4) . . . . ?
 O9 Al3 O19 C21 -6.3(15) . . . . ?
 O13 Al2 O14 Al5 -26.6(9) . . . . ?
 O13 Al2 O14 Al3 154.4(7) . . . 4_565 ?
 O13 Al2 O11 C4 176.9(13) . . . . ?
 O13 Al2 O10 Al1 31.4(9) . . . . ?
 O13 Al2 O10 Al1 -154.0(7) . . . 4_565 ?
 O13 Al4 O20 Al6 102.1(7) . . . . ?
 O13 Al4 O20 Al7 -82.1(10) . . . . ?
 O13 Al4 O16 Al5 -40.9(11) . . . . ?
 O13 Al4 O16 Al6 -144.8(5) . . . . ?
 O13 Al4 O17 Pb2 83.0(5) . . . . ?
 O13 Al4 O17 C24 -101.8(15) . . . . ?
 O13 Al3 O18 Pb2 118.3(5) . . . . ?
 O13 Al3 O18 Al5 -135.2(5) . . . 3_655 ?
 O13 Al3 O18 Al4 10.8(5) . . . . ?
 O13 Al3 O9 Al1 60.9(8) . . . . ?
 O13 Al3 O19 Pb2 -82.5(6) . . . . ?
 O13 Al3 O19 C21 92.4(15) . . . . ?
 O27 Al7 O20 Al4 148.1(7) . . . . ?
 O27 Al7 O20 Al6 -37.3(9) . . . . ?
 O27 Al7 O25 Al5 -144.3(8) . . . 3_655 ?
 O27 Al7 O25 Al6 30.9(9) . . . 3_655 ?
 O27 Al7 O26 C43 172.4(14) . . . . ?
 O27 Al8 O27 Al7 -95.5(9) 4_565 . . . ?
 O27 Al8 O27 Al8 93.3(8) 4_565 . . 3_655 ?
 O27 Al8 O29 Pb3 78.0(7) . . . . ?
 O27 Al8 O29 Pb3 -78.9(6) 4_565 . . . ?
 O27 Al8 O29 C40 -119.7(17) . . . . ?
 O27 Al8 O29 C40 83.4(17) 4_565 . . . ?
 O27 Al8 O23 Al6 62.7(9) 4_565 . . . ?
 O27 Al8 O23 Al6 -60.4(9) . . . . ?
 O16 Al5 O14 Al2 1.2(8) . . . . ?
 O16 Al5 O14 Al3 -179.5(5) . . . 4_565 ?
 O16 Al5 O15 Pb2 174.0(5) . . . 4_565 ?
 O16 Al5 O15 C18 -5.7(15) . . . . ?
 O16 Al4 O20 Al6 10.1(5) . . . . ?
 O16 Al4 O20 Al7 -174.1(8) . . . . ?
 O16 Al4 O13 Al2 -1.4(8) . . . . ?
 O16 Al4 O13 Al3 -179.9(5) . . . . ?
 O16 Al4 O17 Pb2 -174.2(5) . . . . ?
 O16 Al4 O17 C24 0.9(16) . . . . ?
 O16 Al6 O20 Al4 -9.8(5) . . . . ?
 O16 Al6 O20 Al7 174.3(8) . . . . ?
 O16 Al6 O21 C26 163.9(16) . . . . ?
 O7 Al1 O10 Al1 -64.6(7) . . . 4_565 ?
 O7 Al1 O10 Al2 111.0(8) . . . . ?
 O7 Al1 O9 Al3 -179.0(7) . . . . ?
 O28 Al8 O27 Al7 -171.0(9) . . . . ?
 O28 Al8 O27 Al8 17.7(7) . . . 3_655 ?
 O28 Al8 O29 Pb3 -0.3(4) . . . . ?
 O28 Al8 O29 C40 162.0(17) . . . . ?
 O12 C4 C5 C6 -10(2) . . . . ?
 O12 C4 C5 C10 169.8(13) . . . . ?
 O29 Al8 O27 Al7 109.1(8) . . . . ?
 O29 Al8 O27 Al8 -62.1(8) . . . 3_655 ?
 O29 Al8 O23 Al6 -179.4(8) . . . . ?
 O19 Al3 O18 Pb2 0.8(5) . . . . ?
 O19 Al3 O18 Al5 107.3(5) . . . 3_655 ?
 O19 Al3 O18 Al4 -106.7(5) . . . . ?
 O19 Al3 O9 Al1 179.1(7) . . . . ?
 O19 Al3 O13 Al2 -103.9(8) . . . . ?
 O19 Al3 O13 Al4 74.6(6) . . . . ?
 O25 Al5 O14 Al2 88.5(10) 4_565 . . . ?
 O25 Al5 O14 Al3 -92.2(8) 4_565 . . 4_565 ?
 O25 Al5 O16 Al4 -96.6(11) 4_565 . . . ?
 O25 Al5 O16 Al6 7.4(5) 4_565 . . . ?
 O25 Al5 O15 Pb2 86.0(5) 4_565 . . 4_565 ?
 O25 Al5 O15 C18 -93.6(14) 4_565 . . . ?
 O25 Al6 O20 Al4 -87.0(6) 4_565 . . . ?
 O25 Al6 O20 Al7 97.0(9) 4_565 . . . ?
 O25 Al6 O21 C26 -111.5(16) 4_565 . . . ?
 O25 Al6 O16 Al5 -7.5(5) 4_565 . . . ?
 O25 Al6 O16 Al4 133.1(5) 4_565 . . . ?
 O25 Al6 O23 Al8 -63.4(9) 4_565 . . . ?
 O25 Al7 O20 Al4 25.8(10) . . . . ?
 O25 Al7 O20 Al6 -159.7(7) . . . . ?
 O25 Al7 O27 Al8 -32.0(10) . . . 3_655 ?
 O25 Al7 O27 Al8 158.9(7) . . . . ?
 O25 Al7 O26 C43 -69.1(16) . . . . ?
 O23 Al6 O20 Al4 176.8(5) . . . . ?
 O23 Al6 O20 Al7 0.8(8) . . . . ?
 O23 Al6 O21 C26 -16.1(17) . . . . ?
 O23 Al8 O27 Al7 3.2(9) . . . . ?
 O23 Al8 O27 Al8 -168.0(6) . . . 3_655 ?
 O23 Al8 O29 Pb3 -179.4(5) . . . . ?
 O23 Al8 O29 C40 -17.0(18) . . . . ?
 O17 Al4 O20 Al6 -91.5(6) . . . . ?
 O17 Al4 O20 Al7 84.3(9) . . . . ?
 O17 Al4 O13 Al2 105.8(8) . . . . ?
 O17 Al4 O13 Al3 -72.6(6) . . . . ?
 O17 Al4 O16 Al5 -154.7(10) . . . . ?
 O17 Al4 O16 Al6 101.4(5) . . . . ?
 O26 Al7 O20 Al4 -100.6(9) . . . . ?
 O26 Al7 O20 Al6 74.0(9) . . . . ?
 O26 Al7 O27 Al8 -80.0(9) . . . . ?
 O26 Al7 O27 Al8 89.1(9) . . . 3_655 ?
 O26 Al7 O25 Al5 101.1(9) . . . 3_655 ?
 O26 Al7 O25 Al6 -83.7(9) . . . 3_655 ?
 O26 C43 C44 C45 2(2) . . . . ?
 O26 C43 C44 C49 178.7(13) . . . . ?
 O15 Al5 O14 Al2 -106.2(8) . . . . ?
 O15 Al5 O14 Al3 73.1(6) . . . 4_565 ?
 O15 Al5 O16 Al4 153.8(10) . . . . ?
 O15 Al5 O16 Al6 -102.3(5) . . . . ?
 O24 C43 C44 C45 -175.9(15) . . . . ?
 O24 C43 C44 C49 1(2) . . . . ?
 O3 S2 N2 C36 -165.6(18) . . . . ?
 O3 S2 N2 C37 44.0(18) . . . . ?
 O3 S2 C30 C29 -4.6(10) . . . . ?
 O3 S2 C30 C31 177.7(8) . . . . ?
 O2 S1 N1 C13 -20(3) . . . . ?
 O2 S1 N1 C14 173(2) . . . . ?
 O2 S1 C8 C7 -156.9(11) . . . . ?
 O2 S1 C8 C9 24.4(13) . . . . ?
 O4 S2 N2 C36 -35(2) . . . . ?
 O4 S2 N2 C37 174.7(16) . . . . ?
 O4 S2 C30 C29 -133.6(9) . . . . ?
 O4 S2 C30 C31 48.8(10) . . . . ?
 O22 C26 C27 C32 -9(2) . . . . ?
 O22 C26 C27 C28 172.2(16) . . . . ?
 C43 C44 C49 C48 -176.4(16) . . . . ?
 N2 S2 C30 C29 110.6(11) . . . . ?
 N2 S2 C30 C31 -67.1(11) . . . . ?
 N2 C36 C35 C34 -71(4) . . . . ?
 N2 C36 C35 C33 -171(6) . . . . ?
 N2 C37 C38 C39 -172(2) . . . . ?
 N1 S1 C8 C7 87.7(13) . . . . ?
 N1 S1 C8 C9 -91.1(12) . . . . ?
 N1 C13 C12 C11 -153(5) . . . . ?
 N1 C14 C15 C16 169(4) . . . . ?
 C26 C27 C28 C29 178.5(14) . . . . ?
 C29 C30 C31 C32 0.0 . . . . ?
 C30 S2 N2 C36 81.3(19) . . . . ?
 C30 S2 N2 C37 -69.1(18) . . . . ?
 C30 C29 C28 C27 0.0 . . . . ?
 C30 C31 C32 C27 0.0 . . . . ?
 C31 C32 C27 C26 -178.5(14) . . . . ?
 C31 C32 C27 C28 0.0 . . . . ?
 C32 C27 C28 C29 0.0 . . . . ?
 C28 C29 C30 S2 -177.6(10) . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 N3 S3 C47 C48 101.8(19) . . . . ?
 N3 S3 C47 C46 -83(2) . . . . ?
 N3 C52 C51 C50 170(5) . . . . ?
 N3 C53 C55 C54 179(5) . . . . ?
 C36 N2 C37 C38 111(3) . . . . ?
 C6 C7 C8 S1 -178.8(11) . . . . ?
 C6 C7 C8 C9 0.0 . . . . ?
 C7 C6 C5 C4 -180.0(13) . . . . ?
 C7 C6 C5 C10 0.0 . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C8 S1 N1 C13 95(3) . . . . ?
 C8 S1 N1 C14 -73(2) . . . . ?
 C8 C9 C10 C5 0.0 . . . . ?
 C9 C10 C5 C4 180.0(14) . . . . ?
 C9 C10 C5 C6 0.0 . . . . ?
 C5 C6 C7 C8 0.0 . . . . ?
 C37 N2 C36 C35 -74(3) . . . . ?
 C45 C44 C49 C48 0.0 . . . . ?
 C44 C45 C46 C47 0.0 . . . . ?
 C44 C49 C48 C47 0.0 . . . . ?
 C49 C48 C47 S3 175.0(12) . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 S3 N3 C52 75(4) . . . . ?
 C47 S3 N3 C53 -69(4) . . . . ?
 C46 C45 C44 C43 176.5(15) . . . . ?
 C46 C45 C44 C49 0.0 . . . . ?
 O31 C69 C65 C66 174(3) . . . . ?
 O31 C69 C68 C70 -175(3) . . . . ?
 C13 N1 C14 C15 60(5) . . . . ?
 O30 C58 C63 C62 -177(3) . . . . ?
 O30 C58 C59 C60 176(3) . . . . ?
 C52 N3 C53 C55 98(5) . . . . ?
 C69 C65 C66 C67 0.0 . . . . ?
 C65 C69 C68 C70 0.0 . . . . ?
 C65 C66 C67 C70 0.0 . . . . ?
 C66 C67 C70 C68 0.0 . . . . ?
 C67 C70 C68 C69 0.0 . . . . ?
 C68 C69 C65 C66 0.0 . . . . ?
 C58 C63 C62 C61 0.0 . . . . ?
 C63 C58 C59 C60 0.0 . . . . ?
 C63 C62 C61 C60 0.0 . . . . ?
 C62 C61 C60 C59 0.0 . . . . ?
 C61 C60 C59 C58 0.0 . . . . ?
 C59 C58 C63 C62 0.0 . . . . ?
 C57 O30 C58 C63 175(4) . . . . ?
 C57 O30 C58 C59 -1(5) . . . . ?
 O6 S3 N3 C52 -40(4) . . . . ?
 O6 S3 N3 C53 176(3) . . . . ?
 O6 S3 C47 C48 -142.3(18) . . . . ?
 O6 S3 C47 C46 33(2) . . . . ?
 O5 S3 N3 C52 -168(3) . . . . ?
 O5 S3 N3 C53 48(4) . . . . ?
 O5 S3 C47 C48 -10.3(19) . . . . ?
 O5 S3 C47 C46 164.6(17) . . . . ?
 C53 N3 C52 C51 -103(5) . . . . ?
 C64 O31 C69 C65 11(4) . . . . ?
 C64 O31 C69 C68 -174(3) . . . . ?
 O1 S1 N1 C13 -151(3) . . . . ?
 O1 S1 N1 C14 42(2) . . . . ?
 O1 S1 C8 C7 -26.7(14) . . . . ?
 O1 S1 C8 C9 154.5(12) . . . . ?
 C14 N1 C13 C12 -81(5) . . . . ?

_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 0.051 0.161 0.978 13.5 0.0 ?
 2 0.059 0.232 0.137 13.2 0.0 ?
 3 0.161 0.449 -0.022 13.5 0.0 ?
 4 0.250 0.750 0.000 146.2 24.1 ?
 5 0.250 0.250 0.615 86.4 17.8 ?
 6 0.232 0.441 0.137 13.2 0.0 ?
 7 0.268 0.059 0.137 13.2 0.0 ?
 8 0.339 0.051 0.978 13.5 0.0 ?
 9 0.441 0.268 0.137 13.2 0.0 ?
 10 0.449 0.339 -0.022 13.5 0.0 ?
 11 0.551 0.661 0.022 13.5 0.0 ?
 12 0.559 0.732 0.863 13.2 0.0 ?
 13 0.661 0.949 0.022 13.5 0.0 ?
 14 0.750 0.250 0.000 146.2 24.0 ?
 15 0.750 0.750 0.385 86.4 17.8 ?
 16 0.732 0.941 0.863 13.2 0.0 ?
 17 0.768 0.559 0.863 13.2 0.0 ?
 18 0.839 0.551 0.022 13.5 0.0 ?
 19 0.941 0.768 0.863 13.2 0.0 ?
 20 0.949 0.839 0.022 13.5 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  5.565
_oxdiff_exptl_absorpt_empirical_full_min  0.589
# start Validation Reply Form
_vrf_PLAT971_SAlOC-1@G8
;
PROBLEM:  Check Calcd Resid. Dens.  0.90Ang From Pb2             4.36 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@G8
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb1       5.58 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT241_SAlOC-1@G8
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of        C13 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT242_SAlOC-1@G8
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT342_SAlOC-1@G8
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.03417 Ang.
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
