data_SAlOC-1@G2
_audit_creation_date               2024-07-31
_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 H364 Al32 N12 O110 Pb6 S12, 3(C2 H6 O S)'
_chemical_formula_sum              'C222 H382 Al32 N12 O113 Pb6 S15'
_chemical_formula_weight           7614.77
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     29.8617(5)
_cell_length_b                     29.8617(5)
_cell_length_c                     19.1914(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17113.4(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      15501
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        59.5280
_cell_measurement_theta_min        2.0280
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.442
_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      1.478
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7700
_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    0.0496
_diffrn_reflns_av_unetI/netI       0.0430
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         34
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              54616
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          52.043
_diffrn_reflns_theta_max           52.043
_diffrn_reflns_theta_min           2.001
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00 -27.00   0.50    0.75    --  -78.59 125.00  30.00   52
  2  ω   -101.00 -75.00   0.50    0.75    --  -78.59 125.00  30.00   52
  3  ω   -111.00 -21.00   0.50    0.75    --  -78.59 125.00 -90.00  180
  4  ω     44.00  72.00   0.50    0.12    --   -0.62  57.00-180.00   56
  5  ω     89.00 114.00   0.50    0.75    --   77.34 107.00  14.00   50
  6  ω      6.00  31.00   0.50    0.12    --   -0.62  57.00-180.00   50
  7  ω   -132.00 -92.00   0.50    0.75    --  -78.59-125.00-120.00   80
  8  ω   -153.00-112.00   0.50    0.75    --  -78.59-107.00 -82.00   82
  9  ω   -156.00 -64.00   0.50    0.75    --  -78.59 -31.00 122.00  184
 10  ω     -8.00  40.00   0.50    0.12    --   -0.62 -99.00 120.00   96
;
_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        -0.0363155000
_diffrn_orient_matrix_UB_12        -0.0206009000
_diffrn_orient_matrix_UB_13        0.0255629000
_diffrn_orient_matrix_UB_21        0.0241018000
_diffrn_orient_matrix_UB_22        -0.0372491000
_diffrn_orient_matrix_UB_23        0.0100018000
_diffrn_orient_matrix_UB_31        0.0107297000
_diffrn_orient_matrix_UB_32        0.0140399000
_diffrn_orient_matrix_UB_33        0.0641303000
_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                  8987
_reflns_number_total               14557
_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  (Sheldrick, 2015)'
_refine_diff_density_max           1.852
_refine_diff_density_min           -0.770
_refine_diff_density_rms           0.141
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       899
_refine_ls_number_reflns           14557
_refine_ls_number_restraints       512
_refine_ls_R_factor_all            0.1174
_refine_ls_R_factor_gt             0.0860
_refine_ls_restrained_S_all        1.049
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1725P)²+21.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2500
_refine_ls_wR_factor_ref           0.2836
_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
 C1-C2
 1.5 with sigma of 0.02
 C48-C49
 1.5 with sigma of 0.02
 C7-C5
 1.5 with sigma of 0.02
 C44-C45
 1.5 with sigma of 0.02
 C27-C26
 1.5 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 N3-C46
 1.49 with sigma of 0.02
 C23-C22
 1.5 with sigma of 0.02
 N3-C47
 1.49 with sigma of 0.02
 N1-C3
 1.49 with sigma of 0.02
 N1-C4
 1.49 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 C47-C48
 1.5 with sigma of 0.02
 C46-C45
 1.5 with sigma of 0.02
 S4-O1
 1.5 with sigma of 0.02
 S4-C56
 1.8 with sigma of 0.02
 S4-C57
 1.8 with sigma of 0.02
 N2-C25
 1.49 with sigma of 0.02
 N2-C24
 1.49 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C23-C24
 1.5 with sigma of 0.02
 S2-O10
 1.44 with sigma of 0.02
 O10-O9
 2.5 with sigma of 0.02
 O10-C19
 2.5 with sigma of 0.02
 O9-C19
 2.5 with sigma of 0.02
 S2-C18
 2.7 with sigma of 0.02
 S2-C20
 2.7 with sigma of 0.02
 S2-O9
 1.44 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.04
 C44-C46
 2.5 with sigma of 0.04
 C27-C25
 2.5 with sigma of 0.04
 C22-C24
 2.5 with sigma of 0.04
 N3-C48
 2.5 with sigma of 0.04
 O1-C57
 2.67 with sigma of 0.04
 O1-C56
 2.67 with sigma of 0.04
 C57-C56
 2.7 with sigma of 0.04
 C26-N2
 2.5 with sigma of 0.04
 C23-N2
 2.5 with sigma of 0.04
 C24-S2
 2.5 with sigma of 0.04
 C25-S2
 2.5 with sigma of 0.04
 N2-O10
 2.5 with sigma of 0.04
3. Rigid bond restraints
 C44, C45, C46, C47, C48, C35, C36, C49, C56, C57, C31, C33, C32, C28, C30, C1,
  C3, C2, C4, C5, C7, C6, C25, C26, C27, C23, C22, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3, N1, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3, S4, S2, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O28, O29, O1, O10, O3, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C35 \\sim C36 \\sim C49 \\sim
C56 \\sim C57 \\sim C31 \\sim C33 \\sim C32 \\sim C28 \\sim C30 \\sim C1 \\sim
C3 \\sim C2 \\sim C4 \\sim C5 \\sim C7 \\sim C6 \\sim C25 \\sim C26 \\sim C27
\\sim C23 \\sim C22 \\sim C24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N3 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S3 \\sim S4 \\sim S2 \\sim S1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O28 \\sim O29 \\sim O1 \\sim O10 \\sim O3 \\sim O2: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(S4) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O10, S2, N2, C24, C25, C27, C23, C22, O1, C57, C56, S4, C17, C18, C19, C20,
 C21, C32, C31, C35, C36, C50, N1, C7, C5, C6, C4, C3, C2, C1, O29, S3, O28,
 C44, C45, C46, N3, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: S4(0.75) C56(0.75) H56A(0.75) H56B(0.75) H56C(0.75) H5AA(0.75)
 H5AB(0.75) H5BC(0.25) H5BD(0.25) C57(0.75) H57A(0.75) H57B(0.75) H57C(0.75)
 C6(0.75) H6A(0.75) H6B(0.75) H6C(0.75) C7(0.25) H7A(0.25) H7B(0.25) H7C(0.25)
 O1(0.75)
7.a Riding coordinates:
 O22(H22), O13(H13), C1(H1A,H1B,H1C), C49(H49A,H49B,H49C), C44(H44A,H44B,H44C),
  C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C)
7.b Ternary CH refined with riding coordinates:
 C29(H29), C34(H34), C54(H54), C51(H51), C33(H33)
7.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C5(H5AA,H5AB), C5(H5BC,H5BD), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C45(H45A,H45B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C23(H23A,H23B)
7.d Aromatic/amide H refined with riding coordinates:
 C13(H13A), C12(H12), C10(H10), C9(H9), C17(H17), C18(H18), C20(H20), C21(H21),
  C42(H42), C43(H43), C39(H39), C40(H40)
7.e Fitted hexagon refined as free rotating group:
 C8(C13,C12,C11,C10,C9), C16(C17,C18,C19,C20,C21), C41(C42,C43,C38,C39,C40)
7.f Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C55(H55A,H55B,
 H55C), C35(H35A,H35B,H35C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C6(H6A,H6B,H6C)
;
_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 0.80860(2) 0.52239(2) 0.62677(3) 0.0974(2) Uani 1 1 d . . . . .
 Pb3 Pb 0.750000 0.750000 0.99041(5) 0.1021(3) Uani 1 4 d S T P . .
 Pb1 Pb 0.750000 0.750000 0.24312(6) 0.1217(4) Uani 1 4 d S T P . .
 Al00 Al 0.85552(9) 0.68737(9) 0.75628(17) 0.0814(7) Uani 1 1 d . . . . .
 Al3 Al 0.81528(10) 0.76648(9) 0.84953(17) 0.0824(7) Uani 1 1 d . . . . .
 Al4 Al 0.89207(9) 0.78608(9) 0.72749(17) 0.0824(8) Uani 1 1 d . . . . .
 Al2 Al 0.78083(10) 0.63209(10) 0.47868(18) 0.0909(8) Uani 1 1 d . . . . .
 Al1 Al 0.84404(10) 0.62777(10) 0.61630(17) 0.0860(8) Uani 1 1 d . . . . .
 Al5 Al 0.72649(10) 0.59725(9) 0.61695(16) 0.0843(8) Uani 1 1 d . . . . .
 Al Al 0.67555(10) 0.62336(10) 0.50631(18) 0.0903(8) Uani 1 1 d . . . . .
 S1 S 0.59045(12) 0.36187(13) 0.4002(3) 0.1465(16) Uani 1 1 d . . . . .
 Al6 Al 0.71644(13) 0.69261(13) 0.38484(19) 0.1018(10) Uani 1 1 d . . . . .
 S3 S 1.07481(19) 0.5645(2) 0.9604(4) 0.180(2) Uani 1 1 d . . . . .
 O19 O 0.8312(2) 0.64582(18) 0.7055(3) 0.0800(16) Uani 1 1 d . . . . .
 O16 O 0.7895(2) 0.59511(19) 0.6300(3) 0.0814(16) Uani 1 1 d . . . . .
 O23 O 0.81504(18) 0.71198(18) 0.8111(3) 0.0758(15) Uani 1 1 d . . . . .
 O26 O 0.8997(2) 0.6639(2) 0.8088(4) 0.102(2) Uani 1 1 d . . . . .
 O18 O 0.8895(2) 0.66759(19) 0.6020(4) 0.0843(17) Uani 1 1 d . . . . .
 O11 O 0.7332(2) 0.6192(2) 0.5273(4) 0.0912(18) Uani 1 1 d . . . . .
 O15 O 0.750000 0.750000 0.3576(8) 0.099(4) Uani 1 4 d S T P . .
 O22 O 0.8711(2) 0.7812(2) 0.8192(4) 0.0837(16) Uani 1 1 d . . . . .
 H22 H 0.884194 0.805380 0.843951 0.100 Uiso 1 1 d R U . . .
 O24 O 0.750000 0.750000 0.8712(6) 0.087(4) Uani 1 4 d S T P . .
 O12 O 0.7684(2) 0.6795(2) 0.4256(4) 0.0919(18) Uani 1 1 d . . . . .
 O4 O 0.6482(2) 0.5720(2) 0.4759(5) 0.104(2) Uani 1 1 d . . . . .
 O20 O 0.87981(18) 0.72926(19) 0.7062(3) 0.0787(15) Uani 1 1 d . . . . .
 O21 O 0.9489(2) 0.8014(2) 0.7451(4) 0.0949(19) Uani 1 1 d . . . . .
 O27 O 0.8632(3) 0.6134(3) 0.8742(4) 0.101(2) Uani 1 1 d . . . . .
 O17 O 0.8280(2) 0.6425(2) 0.5271(4) 0.0902(18) Uani 1 1 d . . . . .
 O25 O 0.8231(2) 0.7678(2) 0.9403(4) 0.097(2) Uani 1 1 d . . . . .
 O6 O 0.7278(2) 0.5375(2) 0.6183(4) 0.096(2) Uani 1 1 d . . . . .
 O13 O 0.6867(2) 0.6435(2) 0.4147(4) 0.100(2) Uani 1 1 d . . . . .
 H13 H 0.675744 0.619732 0.393903 0.120 Uiso 1 1 d R U . . .
 O00W O 0.8721(2) 0.5747(2) 0.6186(4) 0.095(2) Uani 1 1 d . . . . .
 O8 O 0.7877(3) 0.5876(3) 0.4177(4) 0.106(2) Uani 1 1 d . . . . .
 O14 O 0.7114(3) 0.6855(3) 0.2940(4) 0.116(2) Uani 1 1 d . . . . .
 O7 O 0.7991(3) 0.5308(3) 0.4906(6) 0.131(3) Uani 1 1 d . . . . .
 O2 O 0.5617(3) 0.3521(3) 0.4583(6) 0.153(4) Uani 1 1 d . . . . .
 C37 C 0.8971(4) 0.6301(4) 0.8520(6) 0.097(3) Uani 1 1 d . . . . .
 S4 S 0.8877(4) 0.4539(5) 0.3238(6) 0.238(4) Uani 0.75 1 d D U P . .
 C15 C 0.7885(4) 0.5452(5) 0.4336(8) 0.107(4) Uani 1 1 d . . . . .
 O3 O 0.5760(4) 0.3525(4) 0.3320(7) 0.162(4) Uani 1 1 d . . . . .
 C29 C 0.6916(4) 0.5067(3) 0.6060(8) 0.111(4) Uani 1 1 d . . . . .
 H29 H 0.670475 0.519865 0.571089 0.134 Uiso 1 1 calc R U . . .
 C8 C 0.6019(3) 0.4186(2) 0.4044(6) 0.112(4) Uani 1 1 d G . . . .
 C13 C 0.6191(4) 0.4398(3) 0.3457(5) 0.162(7) Uani 1 1 d G . . . .
 H13A H 0.622594 0.423706 0.303436 0.194 Uiso 1 1 calc R U . . .
 C12 C 0.6312(4) 0.4847(3) 0.3490(5) 0.181(8) Uani 1 1 d G . . . .
 H12 H 0.642979 0.499285 0.308990 0.217 Uiso 1 1 calc R U . . .
 C11 C 0.6262(3) 0.5084(2) 0.4110(5) 0.115(4) Uani 1 1 d G . . . .
 C10 C 0.6090(3) 0.4871(3) 0.4696(5) 0.118(4) Uani 1 1 d G . . . .
 H10 H 0.605500 0.503237 0.511873 0.141 Uiso 1 1 calc R U . . .
 C9 C 0.5969(3) 0.4422(3) 0.4663(5) 0.118(4) Uani 1 1 d G . . . .
 H9 H 0.585114 0.427658 0.506320 0.141 Uiso 1 1 calc R U . . .
 C34 C 0.9199(4) 0.5672(4) 0.6108(8) 0.118(4) Uani 1 1 d . . . . .
 H34 H 0.936182 0.595767 0.601229 0.141 Uiso 1 1 calc R U . . .
 C54 C 0.8659(5) 0.7678(5) 0.9783(8) 0.124(4) Uani 1 1 d . . . . .
 H54 H 0.885185 0.792159 0.958726 0.148 Uiso 1 1 calc R U . . .
 O28 O 1.0688(4) 0.5171(4) 0.9726(9) 0.199(6) Uani 1 1 d . . . . .
 N1 N 0.6350(6) 0.3353(5) 0.4112(10) 0.176(5) Uani 1 1 d D U . . .
 C53 C 0.8898(4) 0.7249(5) 0.9706(9) 0.145(5) Uani 1 1 d . . . . .
 H53A H 0.873712 0.701480 0.996096 0.217 Uiso 1 1 calc R U . . .
 H53B H 0.920169 0.727844 0.989369 0.217 Uiso 1 1 calc R U . . .
 H53C H 0.891389 0.716897 0.921119 0.217 Uiso 1 1 calc R U . . .
 C51 C 0.9745(4) 0.8013(5) 0.8066(8) 0.117(4) Uani 1 1 d . . . . .
 H51 H 0.954148 0.795612 0.847074 0.140 Uiso 1 1 calc R U . . .
 C14 C 0.6415(7) 0.5575(5) 0.4148(12) 0.151(6) Uani 1 1 d . . . . .
 C33 C 0.6864(7) 0.6524(9) 0.2607(10) 0.193(6) Uani 1 1 d . U . . .
 H33 H 0.688830 0.623587 0.286900 0.231 Uiso 1 1 calc R U . . .
 C28 C 0.7110(5) 0.4654(5) 0.5780(12) 0.167(7) Uani 1 1 d . . . . .
 H28A H 0.719038 0.469907 0.528931 0.250 Uiso 1 1 calc R U . . .
 H28B H 0.689139 0.441056 0.581598 0.250 Uiso 1 1 calc R U . . .
 H28C H 0.737932 0.457587 0.604573 0.250 Uiso 1 1 calc R U . . .
 C30 C 0.6677(6) 0.4972(6) 0.6694(12) 0.181(8) Uani 1 1 d . . . . .
 H30A H 0.686149 0.478012 0.699285 0.271 Uiso 1 1 calc R U . . .
 H30B H 0.639621 0.481887 0.658348 0.271 Uiso 1 1 calc R U . . .
 H30C H 0.661226 0.525324 0.693780 0.271 Uiso 1 1 calc R U . . .
 C16 C 0.7741(4) 0.5170(4) 0.3772(6) 0.134(5) Uani 1 1 d G . . . .
 C17 C 0.7772(4) 0.4713(4) 0.3905(5) 0.161(6) Uani 1 1 d G U . . .
 H17 H 0.788542 0.461070 0.433870 0.193 Uiso 1 1 calc R U . . .
 C18 C 0.7635(5) 0.4407(3) 0.3403(7) 0.212(8) Uani 1 1 d DG U . . .
 H18 H 0.765552 0.409465 0.349375 0.254 Uiso 1 1 calc R U . . .
 C19 C 0.7468(5) 0.4557(4) 0.2768(6) 0.188(7) Uani 1 1 d DG U . . .
 C20 C 0.7438(5) 0.5013(4) 0.2636(6) 0.206(8) Uani 1 1 d DG U . . .
 H20 H 0.732431 0.511591 0.220177 0.247 Uiso 1 1 calc R U . . .
 C21 C 0.7575(5) 0.5320(3) 0.3137(7) 0.184(8) Uani 1 1 d G . . . .
 H21 H 0.755421 0.563198 0.304671 0.221 Uiso 1 1 calc R U . . .
 C3 C 0.6572(11) 0.3388(11) 0.4800(14) 0.279(10) Uani 1 1 d D U . . .
 H3A H 0.644153 0.365319 0.503469 0.335 Uiso 1 1 calc R U . . .
 H3B H 0.689011 0.346062 0.470760 0.335 Uiso 1 1 calc R U . . .
 O5 O 0.6453(7) 0.5764(5) 0.3608(7) 0.223(8) Uani 1 1 d . . . . .
 N3 N 1.0804(7) 0.5918(9) 1.0371(11) 0.230(8) Uani 1 1 d D . . . .
 C55 C 0.8555(6) 0.7790(7) 1.0505(9) 0.171(7) Uani 1 1 d . . . . .
 H55A H 0.830672 0.800403 1.051724 0.257 Uiso 1 1 calc R U . . .
 H55B H 0.881905 0.792244 1.072636 0.257 Uiso 1 1 calc R U . . .
 H55C H 0.846926 0.751685 1.075548 0.257 Uiso 1 1 calc R U . . .
 C41 C 1.0224(3) 0.5833(4) 0.9291(6) 0.159(6) Uani 1 1 d G . . . .
 C42 C 1.0209(2) 0.6223(4) 0.8898(6) 0.158(7) Uani 1 1 d G . . . .
 H42 H 1.047685 0.638364 0.880288 0.190 Uiso 1 1 calc R U . . .
 C43 C 0.9802(3) 0.6379(3) 0.8643(5) 0.141(5) Uani 1 1 d G . . . .
 H43 H 0.979183 0.664595 0.837394 0.169 Uiso 1 1 calc R U . . .
 C38 C 0.9410(2) 0.6144(3) 0.8781(5) 0.114(4) Uani 1 1 d G . . . .
 C39 C 0.9425(3) 0.5754(3) 0.9175(6) 0.145(6) Uani 1 1 d G . . . .
 H39 H 0.915713 0.559332 0.926950 0.174 Uiso 1 1 calc R U . . .
 C40 C 0.9832(3) 0.5598(3) 0.9430(6) 0.161(7) Uani 1 1 d G . . . .
 H40 H 0.984215 0.533101 0.969844 0.193 Uiso 1 1 calc R U . . .
 C35 C 0.9260(6) 0.5348(6) 0.5539(14) 0.220(12) Uani 1 1 d . . . . .
 H35A H 0.912905 0.505934 0.567232 0.331 Uiso 1 1 calc R U . . .
 H35B H 0.958101 0.530844 0.544745 0.331 Uiso 1 1 calc R U . . .
 H35C H 0.911249 0.545886 0.511714 0.331 Uiso 1 1 calc R U . . .
 C4 C 0.6668(11) 0.3342(10) 0.3525(15) 0.260(9) Uani 1 1 d D U . . .
 H4A H 0.694582 0.349756 0.367043 0.312 Uiso 1 1 calc R U . . .
 H4B H 0.653780 0.351420 0.313405 0.312 Uiso 1 1 calc R U . . .
 C50 C 1.0081(7) 0.7653(7) 0.8034(12) 0.198(9) Uani 1 1 d . . . . .
 H50A H 0.996362 0.740392 0.775606 0.296 Uiso 1 1 calc R U . . .
 H50B H 1.014777 0.754813 0.850633 0.296 Uiso 1 1 calc R U . . .
 H50C H 1.035531 0.776755 0.781749 0.296 Uiso 1 1 calc R U . . .
 C52 C 0.9950(5) 0.8486(6) 0.8142(10) 0.163(6) Uani 1 1 d . . . . .
 H52A H 1.014847 0.854618 0.774651 0.244 Uiso 1 1 calc R U . . .
 H52B H 1.012202 0.850239 0.857659 0.244 Uiso 1 1 calc R U . . .
 H52C H 0.970978 0.870961 0.815240 0.244 Uiso 1 1 calc R U . . .
 C31 C 0.6373(7) 0.6673(9) 0.2577(12) 0.207(7) Uani 1 1 d . U . . .
 H31A H 0.623865 0.664664 0.304103 0.310 Uiso 1 1 calc R U . . .
 H31B H 0.620881 0.648310 0.224828 0.310 Uiso 1 1 calc R U . . .
 H31C H 0.635727 0.698575 0.242227 0.310 Uiso 1 1 calc R U . . .
 C32 C 0.7034(7) 0.6463(9) 0.1875(10) 0.207(7) Uani 1 1 d . U . . .
 H32A H 0.696445 0.672992 0.159914 0.310 Uiso 1 1 calc R U . . .
 H32B H 0.688902 0.620100 0.166441 0.310 Uiso 1 1 calc R U . . .
 H32C H 0.735866 0.641676 0.188496 0.310 Uiso 1 1 calc R U . . .
 C36 C 0.9345(6) 0.5469(8) 0.6777(13) 0.204(10) Uani 1 1 d . . . . .
 H36A H 0.922602 0.564523 0.716578 0.306 Uiso 1 1 calc R U . . .
 H36B H 0.967239 0.546571 0.679844 0.306 Uiso 1 1 calc R U . . .
 H36C H 0.923133 0.516134 0.680748 0.306 Uiso 1 1 calc R U . . .
 C56 C 0.9080(16) 0.5004(10) 0.3727(17) 0.29(2) Uani 0.75 1 d D U P . .
 H56A H 0.935981 0.492064 0.396009 0.435 Uiso 0.75 1 calc R U P . .
 H56B H 0.885673 0.508920 0.407756 0.435 Uiso 0.75 1 calc R U P . .
 H56C H 0.913434 0.525690 0.341373 0.435 Uiso 0.75 1 calc R U P . .
 C2 C 0.6569(12) 0.3015(11) 0.5324(16) 0.286(9) Uani 1 1 d D U . . .
 H2A H 0.672478 0.275615 0.511042 0.343 Uiso 1 1 calc R U . . .
 H2B H 0.625383 0.292502 0.539635 0.343 Uiso 1 1 calc R U . . .
 C5 C 0.6795(12) 0.2877(10) 0.3258(19) 0.267(9) Uani 1 1 d D U . . .
 H5AA H 0.693056 0.291577 0.279119 0.320 Uiso 0.75 1 calc R U P A 1
 H5AB H 0.703201 0.275885 0.356749 0.320 Uiso 0.75 1 calc R U P A 1
 H5BC H 0.693056 0.270024 0.363961 0.320 Uiso 0.25 1 calc R U P B 2
 H5BD H 0.652238 0.271823 0.309732 0.320 Uiso 0.25 1 calc R U P B 2
 C57 C 0.9275(11) 0.4628(12) 0.2546(15) 0.251(15) Uani 0.75 1 d D U P . .
 H57A H 0.936556 0.494306 0.253813 0.377 Uiso 0.75 1 calc R U P . .
 H57B H 0.913752 0.454870 0.209889 0.377 Uiso 0.75 1 calc R U P . .
 H57C H 0.953900 0.443901 0.262422 0.377 Uiso 0.75 1 calc R U P . .
 O29 O 1.1085(4) 0.5814(4) 0.9196(8) 0.171(4) Uani 1 1 d . . . . .
 C46 C 1.1025(12) 0.6340(11) 1.054(2) 0.321(12) Uani 1 1 d D U . . .
 H46A H 1.082513 0.652663 1.083563 0.386 Uiso 1 1 calc R U . . .
 H46B H 1.109395 0.650790 1.011202 0.386 Uiso 1 1 calc R U . . .
 C47 C 1.0673(13) 0.5663(14) 1.1016(19) 0.340(13) Uani 1 1 d D U . . .
 H47A H 1.066901 0.533860 1.090973 0.408 Uiso 1 1 calc R U . . .
 H47B H 1.090011 0.571445 1.138322 0.408 Uiso 1 1 calc R U . . .
 C1 C 0.6775(14) 0.3092(14) 0.6035(16) 0.299(11) Uani 1 1 d D U . . .
 H1A H 0.709626 0.315411 0.598589 0.449 Uiso 1 1 d R U . . .
 H1B H 0.673337 0.282431 0.632229 0.449 Uiso 1 1 d R U . . .
 H1C H 0.662816 0.334811 0.625739 0.449 Uiso 1 1 d R U . . .
 C49 C 1.0079(12) 0.5507(13) 1.1891(19) 0.331(13) Uani 1 1 d D U . . .
 H49A H 0.993446 0.523589 1.171044 0.497 Uiso 1 1 d R U . . .
 H49B H 0.987106 0.566589 1.219824 0.497 Uiso 1 1 d R U . . .
 H49C H 1.034796 0.542339 1.215324 0.497 Uiso 1 1 d R U . . .
 C48 C 1.0226(13) 0.5799(14) 1.1283(18) 0.337(13) Uani 1 1 d D U . . .
 H48A H 1.000347 0.577563 1.090281 0.405 Uiso 1 1 calc R U . . .
 H48B H 1.023816 0.611520 1.143556 0.405 Uiso 1 1 calc R U . . .
 C6 C 0.6445(14) 0.2525(14) 0.320(2) 0.287(11) Uani 0.75 1 d D U P C 1
 H6A H 0.615407 0.266502 0.310727 0.430 Uiso 0.75 1 calc R U P C 1
 H6B H 0.643084 0.235259 0.363030 0.430 Uiso 0.75 1 calc R U P C 1
 H6C H 0.652010 0.232362 0.280930 0.430 Uiso 0.75 1 calc R U P C 1
 S2 S 0.7309(4) 0.4149(4) 0.2138(6) 0.323(5) Uani 1 1 d D U . . .
 C45 C 1.1457(14) 0.6239(12) 1.094(2) 0.326(12) Uani 1 1 d D U . . .
 H45A H 1.138768 0.614313 1.142068 0.391 Uiso 1 1 calc R U . . .
 H45B H 1.162334 0.599487 1.070461 0.391 Uiso 1 1 calc R U . . .
 C44 C 1.1736(13) 0.6660(14) 1.095(2) 0.338(13) Uani 1 1 d D U . . .
 H44A H 1.203575 0.656106 1.080964 0.507 Uiso 1 1 d R U . . .
 H44B H 1.175065 0.679336 1.141614 0.507 Uiso 1 1 d R U . . .
 H44C H 1.162505 0.688236 1.061754 0.507 Uiso 1 1 d R U . . .
 C7 C 0.712(3) 0.292(4) 0.266(5) 0.261(13) Uani 0.25 1 d D U P C 2
 H7A H 0.711072 0.265031 0.236840 0.392 Uiso 0.25 1 d R U P C 2
 H7B H 0.740732 0.292411 0.291670 0.392 Uiso 0.25 1 d R U P C 2
 H7C H 0.709802 0.318611 0.237130 0.392 Uiso 0.25 1 d R U P C 2
 O1 O 0.8944(9) 0.4112(7) 0.3612(11) 0.230(9) Uani 0.75 1 d D U P . .
 N2 N 0.7724(7) 0.4085(7) 0.1549(10) 0.223(7) Uani 1 1 d D U . . .
 C24 C 0.7685(16) 0.4487(11) 0.1123(17) 0.359(14) Uani 1 1 d D U . . .
 H24A H 0.785684 0.471922 0.137719 0.431 Uiso 1 1 calc R U . . .
 H24B H 0.736699 0.457668 0.115970 0.431 Uiso 1 1 calc R U . . .
 C25 C 0.8065(11) 0.3817(12) 0.1880(18) 0.346(13) Uani 1 1 d D U . . .
 H25A H 0.796842 0.374737 0.236077 0.415 Uiso 1 1 calc R U . . .
 H25B H 0.834397 0.399560 0.191029 0.415 Uiso 1 1 calc R U . . .
 C26 C 0.8167(14) 0.3380(12) 0.150(2) 0.350(13) Uani 1 1 d D U . . .
 H26A H 0.791921 0.316293 0.156179 0.420 Uiso 1 1 calc R U . . .
 H26B H 0.821311 0.343294 0.099714 0.420 Uiso 1 1 calc R U . . .
 C23 C 0.7802(15) 0.4555(12) 0.0377(16) 0.364(14) Uani 1 1 d D U . . .
 H23A H 0.752656 0.456169 0.009133 0.437 Uiso 1 1 calc R U . . .
 H23B H 0.799248 0.430509 0.021199 0.437 Uiso 1 1 calc R U . . .
 C22 C 0.8060(13) 0.5009(13) 0.030(2) 0.367(14) Uani 1 1 d D U . . .
 H22A H 0.806906 0.515560 0.075889 0.551 Uiso 1 1 d R U . . .
 H22B H 0.790076 0.520050 -0.002981 0.551 Uiso 1 1 d R U . . .
 H22C H 0.836666 0.495820 0.013719 0.551 Uiso 1 1 d R U . . .
 C27 C 0.8592(13) 0.3209(13) 0.184(2) 0.360(14) Uani 1 1 d D U . . .
 H27A H 0.862433 0.333643 0.230670 0.539 Uiso 1 1 d R U . . .
 H27B H 0.884983 0.329513 0.155310 0.539 Uiso 1 1 d R U . . .
 H27C H 0.857733 0.288163 0.187170 0.539 Uiso 1 1 d R U . . .
 O10 O 0.7277(10) 0.3743(6) 0.2463(13) 0.402(17) Uani 1 1 d D U . . .
 O9 O 0.7004(5) 0.4429(6) 0.1792(6) 0.239(9) Uani 1 1 d D . . . .


_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 Al4 3.273(3) 4_565 ?
 Pb2 O16 2.246(6) . ?
 Pb2 O21 2.438(8) 4_565 ?
 Pb2 O6 2.460(7) . ?
 Pb2 O00W 2.462(7) . ?
 Pb2 O7 2.640(12) . ?
 Pb3 O24 2.288(13) . ?
 Pb3 O25 2.445(7) 2_665 ?
 Pb3 O25 2.445(7) 3_655 ?
 Pb3 O25 2.445(7) 4_565 ?
 Pb3 O25 2.445(7) . ?
 Pb1 O15 2.198(15) 4_565 ?
 Pb1 O15 2.198(15) 3_655 ?
 Pb1 O15 2.198(15) . ?
 Pb1 O15 2.198(15) 2_665 ?
 Pb1 O14 2.448(9) . ?
 Pb1 O14 2.448(9) 4_565 ?
 Pb1 O14 2.448(9) 2_665 ?
 Pb1 O14 2.448(9) 3_655 ?
 Al00 O19 1.737(7) . ?
 Al00 O23 1.763(7) . ?
 Al00 O26 1.803(8) . ?
 Al00 O20 1.736(7) . ?
 Al3 O23 1.819(6) 3_655 ?
 Al3 O23 1.786(6) . ?
 Al3 O22 1.820(7) . ?
 Al3 O24 2.053(4) . ?
 Al3 O25 1.758(8) . ?
 Al4 Al5 2.787(4) 3_655 ?
 Al4 O19 1.809(6) 3_655 ?
 Al4 O16 1.912(7) 3_655 ?
 Al4 O22 1.873(8) . ?
 Al4 O20 1.783(6) . ?
 Al4 O21 1.789(7) . ?
 Al2 O11 1.744(8) . ?
 Al2 O12 1.783(8) . ?
 Al2 O17 1.716(7) . ?
 Al2 O8 1.782(8) . ?
 Al1 O19 1.835(7) . ?
 Al1 O16 1.916(7) . ?
 Al1 O18 1.826(7) . ?
 Al1 O17 1.831(8) . ?
 Al1 O00W 1.792(7) . ?
 Al5 O16 1.900(7) . ?
 Al5 O18 1.825(7) 4_565 ?
 Al5 O11 1.853(8) . ?
 Al5 O20 1.847(7) 4_565 ?
 Al5 O6 1.786(7) . ?
 Al O18 1.892(8) 4_565 ?
 Al O11 1.772(7) . ?
 Al O4 1.832(8) . ?
 Al O17 1.801(7) 4_565 ?
 Al O13 1.888(9) . ?
 S1 O2 1.438(12) . ?
 S1 O3 1.407(13) . ?
 S1 C8 1.730(7) . ?
 S1 N1 1.563(18) . ?
 Al6 O15 2.053(6) 3_655 ?
 Al6 O15 2.053(6) 2_665 ?
 Al6 O15 2.053(6) 4_565 ?
 Al6 O15 2.053(6) . ?
 Al6 O12 1.786(8) 4_565 ?
 Al6 O12 1.780(8) . ?
 Al6 O13 1.808(9) . ?
 Al6 O14 1.763(9) . ?
 S3 O28 1.445(13) . ?
 S3 N3 1.69(2) . ?
 S3 C41 1.768(7) . ?
 S3 O29 1.372(14) . ?
 O26 C37 1.308(13) . ?
 O15 O15 0.00(3) 2_665 ?
 O15 O15 0.00(3) 3_655 ?
 O15 O15 0.00(3) 4_565 ?
 O22 H22 0.9475 . ?
 O4 C14 1.27(2) . ?
 O21 C51 1.405(15) . ?
 O27 C37 1.205(13) . ?
 O25 C54 1.471(14) . ?
 O6 C29 1.438(13) . ?
 O13 H13 0.8777 . ?
 O00W C34 1.453(12) . ?
 O8 C15 1.303(16) . ?
 O14 C33 1.39(2) . ?
 O7 C15 1.218(17) . ?
 C37 C38 1.480(12) . ?
 S4 C56 1.781(18) . ?
 S4 C57 1.802(17) . ?
 S4 O1 1.479(16) . ?
 C15 C16 1.436(14) . ?
 C29 H29 1.0000 . ?
 C29 C28 1.467(18) . ?
 C29 C30 1.44(2) . ?
 C8 C13 1.3900 . ?
 C8 C9 1.3900 . ?
 C13 H13A 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 C10 1.3900 . ?
 C11 C14 1.540(16) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.3900 . ?
 C9 H9 0.9500 . ?
 C34 H34 1.0000 . ?
 C34 C35 1.47(2) . ?
 C34 C36 1.48(2) . ?
 C54 H54 1.0000 . ?
 C54 C53 1.475(18) . ?
 C54 C55 1.46(2) . ?
 N1 C3 1.480(17) . ?
 N1 C4 1.474(17) . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C51 H51 1.0000 . ?
 C51 C50 1.47(2) . ?
 C51 C52 1.55(2) . ?
 C14 O5 1.18(2) . ?
 C33 H33 1.0000 . ?
 C33 C31 1.53(3) . ?
 C33 C32 1.50(3) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C16 C17 1.3900 . ?
 C16 C21 1.3900 . ?
 C17 H17 0.9500 . ?
 C17 C18 1.3900 . ?
 C18 H18 0.9500 . ?
 C18 C19 1.3900 . ?
 C19 C20 1.3900 . ?
 C19 S2 1.780(10) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.3900 . ?
 C21 H21 0.9500 . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.501(18) . ?
 N3 C46 1.462(18) . ?
 N3 C47 1.505(18) . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C41 C42 1.3900 . ?
 C41 C40 1.3900 . ?
 C42 H42 0.9500 . ?
 C42 C43 1.3900 . ?
 C43 H43 0.9500 . ?
 C43 C38 1.3900 . ?
 C38 C39 1.3900 . ?
 C39 H39 0.9500 . ?
 C39 C40 1.3900 . ?
 C40 H40 0.9500 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.528(18) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C1 1.515(18) . ?
 C5 H5AA 0.9900 . ?
 C5 H5AB 0.9900 . ?
 C5 H5BC 0.9900 . ?
 C5 H5BD 0.9900 . ?
 C5 C6 1.487(19) . ?
 C5 C7 1.51(2) . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C45 1.527(19) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 C48 1.485(19) . ?
 C1 H1A 0.9801 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9798 . ?
 C49 H49A 0.9798 . ?
 C49 H49B 0.9798 . ?
 C49 H49C 0.9800 . ?
 C49 C48 1.521(19) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 S2 N2 1.69(2) . ?
 S2 O10 1.367(14) . ?
 S2 O9 1.403(9) . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C44 1.507(19) . ?
 C44 H44A 0.9798 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9799 . ?
 C7 H7A 0.9799 . ?
 C7 H7B 0.9796 . ?
 C7 H7C 0.9802 . ?
 N2 C24 1.457(18) . ?
 N2 C25 1.442(18) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C23 1.486(18) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C26 1.525(19) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.514(19) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C22 1.565(19) . ?
 C22 H22A 0.9803 . ?
 C22 H22B 0.9804 . ?
 C22 H22C 0.9799 . ?
 C27 H27A 0.9799 . ?
 C27 H27B 0.9799 . ?
 C27 H27C 0.9801 . ?

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
 O16 Pb2 Al4 34.59(18) . 4_565 ?
 O16 Pb2 O21 67.1(2) . 4_565 ?
 O16 Pb2 O6 64.9(2) . . ?
 O16 Pb2 O00W 65.4(2) . . ?
 O16 Pb2 O7 84.8(2) . . ?
 O21 Pb2 Al4 32.54(15) 4_565 4_565 ?
 O21 Pb2 O6 84.9(2) 4_565 . ?
 O21 Pb2 O00W 84.5(2) 4_565 . ?
 O21 Pb2 O7 151.6(2) 4_565 . ?
 O6 Pb2 Al4 72.24(16) . 4_565 ?
 O6 Pb2 O00W 129.4(2) . . ?
 O6 Pb2 O7 79.2(3) . . ?
 O00W Pb2 Al4 72.57(16) . 4_565 ?
 O00W Pb2 O7 87.7(3) . . ?
 O7 Pb2 Al4 119.24(19) . 4_565 ?
 O24 Pb3 O25 66.82(17) . 2_665 ?
 O24 Pb3 O25 66.82(17) . 3_655 ?
 O24 Pb3 O25 66.82(17) . 4_565 ?
 O24 Pb3 O25 66.83(17) . . ?
 O25 Pb3 O25 81.09(13) 3_655 . ?
 O25 Pb3 O25 133.6(3) 4_565 3_655 ?
 O25 Pb3 O25 81.09(13) 4_565 . ?
 O25 Pb3 O25 81.09(12) 2_665 4_565 ?
 O25 Pb3 O25 81.09(12) 2_665 3_655 ?
 O25 Pb3 O25 133.6(3) 2_665 . ?
 O15 Pb1 O15 0.000(2) 4_565 . ?
 O15 Pb1 O15 0.000(2) . 2_665 ?
 O15 Pb1 O15 0.000(2) 4_565 2_665 ?
 O15 Pb1 O15 0.000(2) 4_565 3_655 ?
 O15 Pb1 O15 0.000(2) . 3_655 ?
 O15 Pb1 O15 0.000(2) 3_655 2_665 ?
 O15 Pb1 O14 66.5(2) 2_665 2_665 ?
 O15 Pb1 O14 66.5(2) 2_665 4_565 ?
 O15 Pb1 O14 66.5(2) . 4_565 ?
 O15 Pb1 O14 66.5(2) . 3_655 ?
 O15 Pb1 O14 66.5(2) . 2_665 ?
 O15 Pb1 O14 66.5(2) 2_665 3_655 ?
 O15 Pb1 O14 66.5(2) 4_565 3_655 ?
 O15 Pb1 O14 66.5(2) 4_565 . ?
 O15 Pb1 O14 66.5(2) 3_655 3_655 ?
 O15 Pb1 O14 66.5(2) . . ?
 O15 Pb1 O14 66.5(2) 4_565 4_565 ?
 O15 Pb1 O14 66.5(2) 3_655 . ?
 O15 Pb1 O14 66.5(2) 3_655 4_565 ?
 O15 Pb1 O14 66.5(2) 2_665 . ?
 O15 Pb1 O14 66.5(2) 4_565 2_665 ?
 O15 Pb1 O14 66.5(2) 3_655 2_665 ?
 O14 Pb1 O14 133.0(4) . 2_665 ?
 O14 Pb1 O14 80.85(15) 2_665 4_565 ?
 O14 Pb1 O14 80.85(15) . 4_565 ?
 O14 Pb1 O14 80.86(15) . 3_655 ?
 O14 Pb1 O14 80.85(15) 2_665 3_655 ?
 O14 Pb1 O14 133.0(4) 3_655 4_565 ?
 O19 Al00 O23 110.2(3) . . ?
 O19 Al00 O26 110.0(3) . . ?
 O23 Al00 O26 109.3(4) . . ?
 O20 Al00 O19 112.3(3) . . ?
 O20 Al00 O23 108.5(3) . . ?
 O20 Al00 O26 106.5(3) . . ?
 O23 Al3 O23 123.9(4) . 3_655 ?
 O23 Al3 O22 95.3(3) . . ?
 O23 Al3 O22 95.0(3) 3_655 . ?
 O23 Al3 O24 81.3(3) 3_655 . ?
 O23 Al3 O24 82.0(3) . . ?
 O22 Al3 O24 173.0(4) . . ?
 O25 Al3 O23 115.5(3) . . ?
 O25 Al3 O23 116.3(3) . 3_655 ?
 O25 Al3 O22 100.9(3) . . ?
 O25 Al3 O24 86.1(4) . . ?
 Al5 Al4 Pb2 65.94(9) 3_655 3_655 ?
 O19 Al4 Pb2 101.4(2) 3_655 3_655 ?
 O19 Al4 Al5 111.7(3) 3_655 3_655 ?
 O19 Al4 O16 81.8(3) 3_655 3_655 ?
 O19 Al4 O22 93.9(3) 3_655 . ?
 O16 Al4 Pb2 41.84(18) 3_655 3_655 ?
 O16 Al4 Al5 42.8(2) 3_655 3_655 ?
 O22 Al4 Pb2 146.2(2) . 3_655 ?
 O22 Al4 Al5 134.7(2) . 3_655 ?
 O22 Al4 O16 171.9(3) . 3_655 ?
 O20 Al4 Pb2 102.7(2) . 3_655 ?
 O20 Al4 Al5 40.7(2) . 3_655 ?
 O20 Al4 O19 121.8(3) . 3_655 ?
 O20 Al4 O16 82.4(3) . 3_655 ?
 O20 Al4 O22 94.2(3) . . ?
 O20 Al4 O21 118.7(3) . . ?
 O21 Al4 Pb2 47.1(3) . 3_655 ?
 O21 Al4 Al5 101.4(3) . 3_655 ?
 O21 Al4 O19 116.6(3) . 3_655 ?
 O21 Al4 O16 88.9(3) . 3_655 ?
 O21 Al4 O22 99.1(3) . . ?
 O11 Al2 O12 108.1(4) . . ?
 O11 Al2 O8 106.2(4) . . ?
 O17 Al2 O11 114.8(4) . . ?
 O17 Al2 O12 109.7(3) . . ?
 O17 Al2 O8 113.3(4) . . ?
 O8 Al2 O12 103.9(4) . . ?
 O19 Al1 Al4 39.20(19) . 4_565 ?
 O19 Al1 O16 81.0(3) . . ?
 O16 Al1 Al4 42.7(2) . 4_565 ?
 O18 Al1 Al4 135.2(3) . 4_565 ?
 O18 Al1 O19 96.0(3) . . ?
 O18 Al1 O16 169.8(3) . . ?
 O18 Al1 O17 84.1(3) . . ?
 O17 Al1 Al4 126.8(2) . 4_565 ?
 O17 Al1 O19 138.3(3) . . ?
 O17 Al1 O16 91.6(3) . . ?
 O00W Al1 Al4 94.7(3) . 4_565 ?
 O00W Al1 O19 109.5(3) . . ?
 O00W Al1 O16 86.8(3) . . ?
 O00W Al1 O18 103.4(3) . . ?
 O00W Al1 O17 110.9(3) . . ?
 O18 Al5 O16 169.3(3) 4_565 . ?
 O18 Al5 O11 83.2(3) 4_565 . ?
 O18 Al5 O20 96.2(3) 4_565 4_565 ?
 O11 Al5 O16 91.6(3) . . ?
 O20 Al5 O16 81.1(3) 4_565 . ?
 O20 Al5 O11 136.5(3) 4_565 . ?
 O6 Al5 O16 86.7(3) . . ?
 O6 Al5 O18 103.9(3) . 4_565 ?
 O6 Al5 O11 111.4(3) . . ?
 O6 Al5 O20 110.9(3) . 4_565 ?
 O18 Al Al1 41.9(2) 4_565 4_565 ?
 O11 Al Al1 111.0(3) . 4_565 ?
 O11 Al O18 83.5(3) . 4_565 ?
 O11 Al O4 116.5(4) . . ?
 O11 Al O17 122.6(3) . 4_565 ?
 O11 Al O13 93.5(3) . . ?
 O4 Al Al1 108.2(3) . 4_565 ?
 O4 Al O18 94.8(4) . 4_565 ?
 O4 Al O13 92.8(4) . . ?
 O17 Al Al1 41.7(3) 4_565 4_565 ?
 O17 Al O18 83.1(3) 4_565 4_565 ?
 O17 Al O4 120.1(3) 4_565 . ?
 O17 Al O13 92.7(3) 4_565 . ?
 O13 Al Al1 134.4(3) . 4_565 ?
 O13 Al O18 172.4(3) . 4_565 ?
 O2 S1 C8 106.3(6) . . ?
 O2 S1 N1 107.5(9) . . ?
 O3 S1 O2 119.9(6) . . ?
 O3 S1 C8 107.4(7) . . ?
 O3 S1 N1 106.6(9) . . ?
 N1 S1 C8 108.7(7) . . ?
 O15 Al6 O15 0.0(8) . 3_655 ?
 O15 Al6 O15 0.0(8) . 4_565 ?
 O15 Al6 O15 0.0(8) 3_655 4_565 ?
 O15 Al6 O15 0.0(8) 2_665 3_655 ?
 O15 Al6 O15 0.0(8) . 2_665 ?
 O15 Al6 O15 0.0(8) 2_665 4_565 ?
 O12 Al6 O15 82.6(3) . 2_665 ?
 O12 Al6 O15 82.6(3) . . ?
 O12 Al6 O15 82.4(3) 4_565 4_565 ?
 O12 Al6 O15 82.4(3) 4_565 2_665 ?
 O12 Al6 O15 82.6(3) . 4_565 ?
 O12 Al6 O15 82.6(3) . 3_655 ?
 O12 Al6 O15 82.4(3) 4_565 . ?
 O12 Al6 O15 82.4(3) 4_565 3_655 ?
 O12 Al6 O12 119.3(4) . 4_565 ?
 O12 Al6 O13 96.3(4) . . ?
 O12 Al6 O13 95.0(4) 4_565 . ?
 O13 Al6 O15 176.1(5) . . ?
 O13 Al6 O15 176.1(5) . 3_655 ?
 O13 Al6 O15 176.1(5) . 4_565 ?
 O13 Al6 O15 176.1(5) . 2_665 ?
 O14 Al6 O15 83.7(5) . 2_665 ?
 O14 Al6 O15 83.7(5) . 4_565 ?
 O14 Al6 O15 83.7(5) . 3_655 ?
 O14 Al6 O15 83.7(5) . . ?
 O14 Al6 O12 117.3(4) . 4_565 ?
 O14 Al6 O12 118.9(4) . . ?
 O14 Al6 O13 100.0(4) . . ?
 O28 S3 N3 110.1(12) . . ?
 O28 S3 C41 104.9(7) . . ?
 N3 S3 C41 103.3(8) . . ?
 O29 S3 O28 123.0(9) . . ?
 O29 S3 N3 104.3(11) . . ?
 O29 S3 C41 109.7(7) . . ?
 Al00 O19 Al4 128.8(4) . 4_565 ?
 Al00 O19 Al1 130.2(4) . . ?
 Al4 O19 Al1 100.9(3) 4_565 . ?
 Al4 O16 Pb2 103.6(3) 4_565 . ?
 Al4 O16 Al1 94.5(3) 4_565 . ?
 Al1 O16 Pb2 105.8(3) . . ?
 Al5 O16 Pb2 106.3(3) . . ?
 Al5 O16 Al4 94.0(3) . 4_565 ?
 Al5 O16 Al1 143.8(4) . . ?
 Al00 O23 Al3 128.5(3) . . ?
 Al00 O23 Al3 127.0(3) . 4_565 ?
 Al3 O23 Al3 104.1(4) . 4_565 ?
 C37 O26 Al00 127.6(7) . . ?
 Al1 O18 Al 94.4(3) . 3_655 ?
 Al5 O18 Al1 139.9(4) 3_655 . ?
 Al5 O18 Al 94.3(3) 3_655 3_655 ?
 Al2 O11 Al5 131.5(4) . . ?
 Al2 O11 Al 131.0(5) . . ?
 Al O11 Al5 97.5(4) . . ?
 Al6 O15 Pb1 104.7(4) . . ?
 Al6 O15 Pb1 104.7(4) 4_565 . ?
 Al6 O15 Pb1 104.7(4) 3_655 . ?
 Al6 O15 Pb1 104.7(4) 2_665 . ?
 Al6 O15 Al6 86.3(2) . 4_565 ?
 Al6 O15 Al6 86.3(2) 4_565 2_665 ?
 Al6 O15 Al6 86.3(2) 3_655 2_665 ?
 Al6 O15 Al6 86.3(2) . 3_655 ?
 Al6 O15 Al6 150.6(8) . 2_665 ?
 Al6 O15 Al6 150.6(8) 3_655 4_565 ?
 O15 O15 Pb1 0(10) 3_655 . ?
 O15 O15 Pb1 0(10) 4_565 . ?
 O15 O15 Pb1 0(10) 2_665 . ?
 O15 O15 Al6 0(10) 2_665 2_665 ?
 O15 O15 Al6 0(10) 2_665 . ?
 O15 O15 Al6 0(10) 2_665 4_565 ?
 O15 O15 Al6 0(10) 4_565 2_665 ?
 O15 O15 Al6 0(10) 4_565 4_565 ?
 O15 O15 Al6 0(10) 3_655 2_665 ?
 O15 O15 Al6 0(10) 3_655 3_655 ?
 O15 O15 Al6 0(10) 3_655 4_565 ?
 O15 O15 Al6 0(10) 2_665 3_655 ?
 O15 O15 Al6 0(10) 3_655 . ?
 O15 O15 Al6 0(10) 4_565 . ?
 O15 O15 Al6 0(10) 4_565 3_655 ?
 O15 O15 O15 0(10) 3_655 2_665 ?
 O15 O15 O15 0(10) 4_565 2_665 ?
 O15 O15 O15 0(10) 4_565 3_655 ?
 Al3 O22 Al4 128.7(4) . . ?
 Al3 O22 H22 113.7 . . ?
 Al4 O22 H22 106.0 . . ?
 Al3 O24 Pb3 101.7(4) 3_655 . ?
 Al3 O24 Pb3 101.7(4) 2_665 . ?
 Al3 O24 Pb3 101.7(4) . . ?
 Al3 O24 Pb3 101.7(4) 4_565 . ?
 Al3 O24 Al3 156.6(7) 4_565 3_655 ?
 Al3 O24 Al3 87.65(14) . 3_655 ?
 Al3 O24 Al3 87.65(14) 2_665 3_655 ?
 Al3 O24 Al3 87.65(14) 2_665 4_565 ?
 Al3 O24 Al3 87.65(14) . 4_565 ?
 Al3 O24 Al3 156.6(7) 2_665 . ?
 Al2 O12 Al6 127.2(4) . 3_655 ?
 Al6 O12 Al2 127.4(4) . . ?
 Al6 O12 Al6 103.9(4) . 3_655 ?
 C14 O4 Al 130.7(10) . . ?
 Al00 O20 Al4 130.1(4) . . ?
 Al00 O20 Al5 129.5(4) . 3_655 ?
 Al4 O20 Al5 100.3(3) . 3_655 ?
 Al4 O21 Pb2 100.3(3) . 3_655 ?
 C51 O21 Pb2 126.2(7) . 3_655 ?
 C51 O21 Al4 132.4(8) . . ?
 Al2 O17 Al1 132.6(4) . . ?
 Al2 O17 Al 129.9(5) . 3_655 ?
 Al O17 Al1 97.4(3) 3_655 . ?
 Al3 O25 Pb3 105.4(3) . . ?
 C54 O25 Pb3 125.5(8) . . ?
 C54 O25 Al3 127.4(8) . . ?
 Al5 O6 Pb2 101.8(3) . . ?
 C29 O6 Pb2 129.2(6) . . ?
 C29 O6 Al5 128.3(7) . . ?
 Al O13 H13 95.8 . . ?
 Al6 O13 Al 129.8(4) . . ?
 Al6 O13 H13 134.0 . . ?
 Al1 O00W Pb2 101.7(3) . . ?
 C34 O00W Pb2 131.7(6) . . ?
 C34 O00W Al1 126.4(7) . . ?
 C15 O8 Al2 125.0(8) . . ?
 Al6 O14 Pb1 105.0(4) . . ?
 C33 O14 Pb1 128.9(12) . . ?
 C33 O14 Al6 125.8(12) . . ?
 C15 O7 Pb2 162.0(8) . . ?
 O26 C37 C38 113.9(10) . . ?
 O27 C37 O26 126.4(10) . . ?
 O27 C37 C38 119.5(10) . . ?
 C56 S4 C57 92.9(15) . . ?
 O1 S4 C56 111.8(16) . . ?
 O1 S4 C57 113.3(15) . . ?
 O8 C15 C16 112.8(14) . . ?
 O7 C15 O8 123.9(11) . . ?
 O7 C15 C16 123.3(14) . . ?
 O6 C29 H29 109.5 . . ?
 O6 C29 C28 107.4(10) . . ?
 O6 C29 C30 111.1(12) . . ?
 C28 C29 H29 109.5 . . ?
 C30 C29 H29 109.5 . . ?
 C30 C29 C28 109.9(14) . . ?
 C13 C8 S1 118.9(6) . . ?
 C13 C8 C9 120.0 . . ?
 C9 C8 S1 121.0(6) . . ?
 C8 C13 H13A 120.0 . . ?
 C8 C13 C12 120.0 . . ?
 C12 C13 H13A 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C12 C11 C14 119.5(11) . . ?
 C10 C11 C14 120.5(11) . . ?
 C11 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 O00W C34 H34 111.4 . . ?
 O00W C34 C35 107.6(12) . . ?
 O00W C34 C36 105.2(12) . . ?
 C35 C34 H34 111.4 . . ?
 C35 C34 C36 109.7(17) . . ?
 C36 C34 H34 111.4 . . ?
 O25 C54 H54 108.3 . . ?
 O25 C54 C53 111.7(10) . . ?
 C53 C54 H54 108.3 . . ?
 C55 C54 O25 106.7(13) . . ?
 C55 C54 H54 108.3 . . ?
 C55 C54 C53 113.4(14) . . ?
 C3 N1 S1 117.8(18) . . ?
 C4 N1 S1 117.2(19) . . ?
 C4 N1 C3 113(2) . . ?
 C54 C53 H53A 109.5 . . ?
 C54 C53 H53B 109.5 . . ?
 C54 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 O21 C51 H51 108.8 . . ?
 O21 C51 C50 109.6(13) . . ?
 O21 C51 C52 107.1(12) . . ?
 C50 C51 H51 108.8 . . ?
 C50 C51 C52 113.6(13) . . ?
 C52 C51 H51 108.8 . . ?
 O4 C14 C11 114.7(16) . . ?
 O5 C14 O4 129.1(15) . . ?
 O5 C14 C11 116.2(16) . . ?
 O14 C33 H33 109.9 . . ?
 O14 C33 C31 108.9(17) . . ?
 O14 C33 C32 109(2) . . ?
 C31 C33 H33 109.9 . . ?
 C32 C33 H33 109.9 . . ?
 C32 C33 C31 108.9(17) . . ?
 C29 C28 H28A 109.5 . . ?
 C29 C28 H28B 109.5 . . ?
 C29 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C17 C16 C15 114.7(11) . . ?
 C17 C16 C21 120.0 . . ?
 C21 C16 C15 125.3(11) . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C17 C18 H18 120.0 . . ?
 C17 C18 C19 120.0 . . ?
 C19 C18 H18 120.0 . . ?
 C18 C19 S2 118.1(7) . . ?
 C20 C19 C18 120.0 . . ?
 C20 C19 S2 121.9(7) . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 120.0 . . ?
 C21 C20 H20 120.0 . . ?
 C16 C21 H21 120.0 . . ?
 C20 C21 C16 120.0 . . ?
 C20 C21 H21 120.0 . . ?
 N1 C3 H3A 106.6 . . ?
 N1 C3 H3B 106.6 . . ?
 N1 C3 C2 123(3) . . ?
 H3A C3 H3B 106.6 . . ?
 C2 C3 H3A 106.6 . . ?
 C2 C3 H3B 106.6 . . ?
 C46 N3 S3 131(3) . . ?
 C46 N3 C47 112(3) . . ?
 C47 N3 S3 117(3) . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 C54 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C42 C41 S3 118.6(7) . . ?
 C42 C41 C40 120.0 . . ?
 C40 C41 S3 121.4(7) . . ?
 C41 C42 H42 120.0 . . ?
 C43 C42 C41 120.0 . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 H43 120.0 . . ?
 C42 C43 C38 120.0 . . ?
 C38 C43 H43 120.0 . . ?
 C43 C38 C37 121.5(7) . . ?
 C39 C38 C37 118.5(7) . . ?
 C39 C38 C43 120.0 . . ?
 C38 C39 H39 120.0 . . ?
 C38 C39 C40 120.0 . . ?
 C40 C39 H39 120.0 . . ?
 C41 C40 H40 120.0 . . ?
 C39 C40 C41 120.0 . . ?
 C39 C40 H40 120.0 . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 N1 C4 H4A 108.3 . . ?
 N1 C4 H4B 108.3 . . ?
 N1 C4 C5 116(3) . . ?
 H4A C4 H4B 107.4 . . ?
 C5 C4 H4A 108.3 . . ?
 C5 C4 H4B 108.3 . . ?
 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 . . ?
 C51 C52 H52A 109.5 . . ?
 C51 C52 H52B 109.5 . . ?
 C51 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C33 C31 H31A 109.5 . . ?
 C33 C31 H31B 109.5 . . ?
 C33 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 C33 C32 H32A 109.5 . . ?
 C33 C32 H32B 109.5 . . ?
 C33 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 S4 C56 H56A 109.5 . . ?
 S4 C56 H56B 109.5 . . ?
 S4 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C3 C2 H2A 107.5 . . ?
 C3 C2 H2B 107.5 . . ?
 C3 C2 C1 119(3) . . ?
 H2A C2 H2B 107.0 . . ?
 C1 C2 H2A 107.5 . . ?
 C1 C2 H2B 107.5 . . ?
 C4 C5 H5AA 107.4 . . ?
 C4 C5 H5AB 107.4 . . ?
 C4 C5 H5BC 109.7 . . ?
 C4 C5 H5BD 109.7 . . ?
 H5AA C5 H5AB 106.9 . . ?
 H5BC C5 H5BD 108.2 . . ?
 C6 C5 C4 120(3) . . ?
 C6 C5 H5AA 107.4 . . ?
 C6 C5 H5AB 107.4 . . ?
 C7 C5 C4 110(5) . . ?
 C7 C5 H5BC 109.7 . . ?
 C7 C5 H5BD 109.7 . . ?
 S4 C57 H57A 109.5 . . ?
 S4 C57 H57B 109.5 . . ?
 S4 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 N3 C46 H46A 109.9 . . ?
 N3 C46 H46B 109.9 . . ?
 N3 C46 C45 109(3) . . ?
 H46A C46 H46B 108.3 . . ?
 C45 C46 H46A 109.9 . . ?
 C45 C46 H46B 109.9 . . ?
 N3 C47 H47A 109.1 . . ?
 N3 C47 H47B 109.1 . . ?
 H47A C47 H47B 107.9 . . ?
 C48 C47 N3 112(2) . . ?
 C48 C47 H47A 109.1 . . ?
 C48 C47 H47B 109.1 . . ?
 C2 C1 H1A 109.9 . . ?
 C2 C1 H1B 109.3 . . ?
 C2 C1 H1C 109.2 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.4 . . ?
 C48 C49 H49A 109.3 . . ?
 C48 C49 H49B 111.5 . . ?
 C48 C49 H49C 107.6 . . ?
 C47 C48 C49 112(2) . . ?
 C47 C48 H48A 109.3 . . ?
 C47 C48 H48B 109.3 . . ?
 C49 C48 H48A 109.3 . . ?
 C49 C48 H48B 109.3 . . ?
 H48A C48 H48B 108.0 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 N2 S2 C19 109.6(11) . . ?
 O10 S2 C19 108.4(12) . . ?
 O10 S2 N2 104.8(16) . . ?
 O10 S2 O9 134.4(17) . . ?
 O9 S2 C19 95.0(8) . . ?
 O9 S2 N2 103.1(12) . . ?
 C46 C45 H45A 110.1 . . ?
 C46 C45 H45B 110.1 . . ?
 H45A C45 H45B 108.4 . . ?
 C44 C45 C46 108(2) . . ?
 C44 C45 H45A 110.1 . . ?
 C44 C45 H45B 110.1 . . ?
 C45 C44 H44A 104.5 . . ?
 C45 C44 H44B 112.2 . . ?
 C45 C44 H44C 111.7 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C5 C7 H7A 110.3 . . ?
 C5 C7 H7B 100.9 . . ?
 C5 C7 H7C 116.7 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C24 N2 S2 103.0(18) . . ?
 C25 N2 S2 106.6(19) . . ?
 C25 N2 C24 139(3) . . ?
 N2 C24 H24A 105.0 . . ?
 N2 C24 H24B 105.0 . . ?
 N2 C24 C23 129(3) . . ?
 H24A C24 H24B 105.8 . . ?
 C23 C24 H24A 105.0 . . ?
 C23 C24 H24B 105.0 . . ?
 N2 C25 H25A 108.8 . . ?
 N2 C25 H25B 108.8 . . ?
 N2 C25 C26 114(2) . . ?
 H25A C25 H25B 107.6 . . ?
 C26 C25 H25A 108.8 . . ?
 C26 C25 H25B 108.8 . . ?
 C25 C26 H26A 110.8 . . ?
 C25 C26 H26B 110.8 . . ?
 H26A C26 H26B 108.9 . . ?
 C27 C26 C25 105(2) . . ?
 C27 C26 H26A 110.8 . . ?
 C27 C26 H26B 110.8 . . ?
 C24 C23 H23A 109.9 . . ?
 C24 C23 H23B 109.9 . . ?
 C24 C23 C22 109(2) . . ?
 H23A C23 H23B 108.3 . . ?
 C22 C23 H23A 109.9 . . ?
 C22 C23 H23B 109.9 . . ?
 C23 C22 H22A 108.6 . . ?
 C23 C22 H22B 109.1 . . ?
 C23 C22 H22C 110.9 . . ?
 H22A C22 H22B 109.4 . . ?
 H22A C22 H22C 109.4 . . ?
 H22B C22 H22C 109.5 . . ?
 C26 C27 H27A 110.1 . . ?
 C26 C27 H27B 109.3 . . ?
 C26 C27 H27C 109.0 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 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 Al4 O22 Al3 179.7(2) 3_655 . . . ?
 Pb2 Al4 O20 Al00 152.1(4) 3_655 . . . ?
 Pb2 Al4 O20 Al5 -25.3(3) 3_655 . . 3_655 ?
 Pb2 Al4 O21 C51 -168.6(11) 3_655 . . . ?
 Pb2 O21 C51 C50 -57.1(16) 3_655 . . . ?
 Pb2 O21 C51 C52 66.6(13) 3_655 . . . ?
 Pb2 O6 C29 C28 -17.0(17) . . . . ?
 Pb2 O6 C29 C30 103.2(12) . . . . ?
 Pb2 O00W C34 C35 48.2(17) . . . . ?
 Pb2 O00W C34 C36 -68.6(16) . . . . ?
 Pb2 O7 C15 O8 37(4) . . . . ?
 Pb2 O7 C15 C16 -141(2) . . . . ?
 Pb3 O25 C54 C53 95.2(14) . . . . ?
 Pb3 O25 C54 C55 -29.2(15) . . . . ?
 Pb1 O14 C33 C31 -90.3(19) . . . . ?
 Pb1 O14 C33 C32 29(2) . . . . ?
 Al00 O26 C37 O27 -14.1(19) . . . . ?
 Al00 O26 C37 C38 170.3(7) . . . . ?
 Al3 O25 C54 C53 -67.8(15) . . . . ?
 Al3 O25 C54 C55 167.8(11) . . . . ?
 Al4 Al1 O19 Al00 179.4(6) 4_565 . . . ?
 Al4 Al1 O18 Al5 -44.2(8) 4_565 . . 3_655 ?
 Al4 Al1 O18 Al -146.2(3) 4_565 . . 3_655 ?
 Al4 Al1 O17 Al2 -23.8(7) 4_565 . . . ?
 Al4 Al1 O17 Al 152.4(2) 4_565 . . 3_655 ?
 Al4 Al1 O00W Pb2 46.4(3) 4_565 . . . ?
 Al4 Al1 O00W C34 -138.6(9) 4_565 . . . ?
 Al4 O21 C51 C50 109.0(14) . . . . ?
 Al4 O21 C51 C52 -127.3(11) . . . . ?
 Al2 O8 C15 O7 -24.8(17) . . . . ?
 Al2 O8 C15 C16 153.4(8) . . . . ?
 Al1 Al O11 Al2 -138.4(4) 4_565 . . . ?
 Al1 Al O11 Al5 41.3(3) 4_565 . . . ?
 Al1 Al O4 C14 140.0(14) 4_565 . . . ?
 Al1 Al O13 Al6 64.6(7) 4_565 . . . ?
 Al1 O00W C34 C35 -125.2(13) . . . . ?
 Al1 O00W C34 C36 117.9(13) . . . . ?
 Al5 Al4 O22 Al3 -63.6(5) 3_655 . . . ?
 Al5 Al4 O20 Al00 177.4(6) 3_655 . . . ?
 Al5 Al4 O21 Pb2 40.9(3) 3_655 . . 3_655 ?
 Al5 Al4 O21 C51 -127.7(9) 3_655 . . . ?
 Al5 O6 C29 C28 151.7(11) . . . . ?
 Al5 O6 C29 C30 -88.1(14) . . . . ?
 Al O4 C14 C11 167.7(8) . . . . ?
 Al O4 C14 O5 -12(3) . . . . ?
 S1 C8 C13 C12 -176.0(7) . . . . ?
 S1 C8 C9 C10 175.9(7) . . . . ?
 S1 N1 C3 C2 106(3) . . . . ?
 S1 N1 C4 C5 -122(3) . . . . ?
 Al6 O14 C33 C31 82(2) . . . . ?
 Al6 O14 C33 C32 -159.0(13) . . . . ?
 S3 N3 C46 C45 -107(3) . . . . ?
 S3 N3 C47 C48 -102(4) . . . . ?
 S3 C41 C42 C43 179.9(9) . . . . ?
 S3 C41 C40 C39 -179.9(10) . . . . ?
 O19 Al00 O23 Al3 -155.6(4) . . . . ?
 O19 Al00 O23 Al3 32.2(5) . . . 4_565 ?
 O19 Al00 O26 C37 -54.8(10) . . . . ?
 O19 Al00 O20 Al4 156.7(4) . . . . ?
 O19 Al00 O20 Al5 -26.6(5) . . . 3_655 ?
 O19 Al4 O22 Al3 62.4(5) 3_655 . . . ?
 O19 Al4 O20 Al00 -95.7(5) 3_655 . . . ?
 O19 Al4 O20 Al5 86.9(4) 3_655 . . 3_655 ?
 O19 Al4 O21 Pb2 -80.6(4) 3_655 . . 3_655 ?
 O19 Al4 O21 C51 110.8(10) 3_655 . . . ?
 O19 Al1 O18 Al5 -43.6(7) . . . 3_655 ?
 O19 Al1 O18 Al -145.6(3) . . . 3_655 ?
 O19 Al1 O17 Al2 -75.8(7) . . . . ?
 O19 Al1 O17 Al 100.3(5) . . . 3_655 ?
 O19 Al1 O00W Pb2 83.7(3) . . . . ?
 O19 Al1 O00W C34 -101.3(9) . . . . ?
 O16 Al4 O20 Al00 -171.1(5) 3_655 . . . ?
 O16 Al4 O20 Al5 11.5(3) 3_655 . . 3_655 ?
 O16 Al4 O21 Pb2 -0.3(3) 3_655 . . 3_655 ?
 O16 Al4 O21 C51 -168.9(10) 3_655 . . . ?
 O16 Al1 O19 Al00 -170.1(5) . . . . ?
 O16 Al1 O19 Al4 10.5(3) . . . 4_565 ?
 O16 Al1 O18 Al5 29(2) . . . 3_655 ?
 O16 Al1 O18 Al -73(2) . . . 3_655 ?
 O16 Al1 O17 Al2 2.4(5) . . . . ?
 O16 Al1 O17 Al 178.6(3) . . . 3_655 ?
 O16 Al1 O00W Pb2 4.4(3) . . . . ?
 O16 Al1 O00W C34 179.4(9) . . . . ?
 O16 Al5 O11 Al2 -0.3(5) . . . . ?
 O16 Al5 O11 Al -180.0(3) . . . . ?
 O16 Al5 O6 Pb2 -3.9(3) . . . . ?
 O16 Al5 O6 C29 -174.9(10) . . . . ?
 O23 Al00 O19 Al4 -34.0(5) . . . 4_565 ?
 O23 Al00 O19 Al1 146.8(4) . . . . ?
 O23 Al00 O26 C37 66.3(10) . . . . ?
 O23 Al00 O20 Al4 34.6(5) . . . . ?
 O23 Al00 O20 Al5 -148.7(4) . . . 3_655 ?
 O23 Al3 O23 Al00 94.4(5) 3_655 . . . ?
 O23 Al3 O23 Al3 -92.0(4) 3_655 . . 4_565 ?
 O23 Al3 O22 Al4 61.2(5) . . . . ?
 O23 Al3 O22 Al4 -63.5(5) 3_655 . . . ?
 O23 Al3 O25 Pb3 -79.8(4) . . . . ?
 O23 Al3 O25 Pb3 77.6(4) 3_655 . . . ?
 O23 Al3 O25 C54 -116.7(9) 3_655 . . . ?
 O23 Al3 O25 C54 85.9(9) . . . . ?
 O26 Al00 O19 Al4 86.6(5) . . . 4_565 ?
 O26 Al00 O19 Al1 -92.6(5) . . . . ?
 O26 Al00 O23 Al3 83.4(5) . . . . ?
 O26 Al00 O23 Al3 -88.8(5) . . . 4_565 ?
 O26 Al00 O20 Al4 -82.9(5) . . . . ?
 O26 Al00 O20 Al5 93.8(5) . . . 3_655 ?
 O26 C37 C38 C43 8.0(14) . . . . ?
 O26 C37 C38 C39 -172.2(8) . . . . ?
 O18 Al1 O19 Al00 0.1(5) . . . . ?
 O18 Al1 O19 Al4 -179.3(3) . . . 4_565 ?
 O18 Al1 O17 Al2 -168.2(5) . . . . ?
 O18 Al1 O17 Al 7.9(3) . . . 3_655 ?
 O18 Al1 O00W Pb2 -174.9(3) . . . . ?
 O18 Al1 O00W C34 0.1(10) . . . . ?
 O18 Al5 O16 Pb2 -167.7(17) 4_565 . . . ?
 O18 Al5 O16 Al4 86.9(19) 4_565 . . 4_565 ?
 O18 Al5 O16 Al1 -16(2) 4_565 . . . ?
 O18 Al5 O11 Al2 170.3(5) 4_565 . . . ?
 O18 Al5 O11 Al -9.4(3) 4_565 . . . ?
 O18 Al5 O6 Pb2 174.6(3) 4_565 . . . ?
 O18 Al5 O6 C29 3.6(10) 4_565 . . . ?
 O18 Al O11 Al2 -170.7(5) 4_565 . . . ?
 O18 Al O11 Al5 9.0(3) 4_565 . . . ?
 O18 Al O4 C14 -179.4(14) 4_565 . . . ?
 O11 Al2 O12 Al6 160.9(4) . . . 3_655 ?
 O11 Al2 O12 Al6 -35.4(6) . . . . ?
 O11 Al2 O17 Al1 20.7(7) . . . . ?
 O11 Al2 O17 Al -154.3(4) . . . 3_655 ?
 O11 Al2 O8 C15 -52.0(10) . . . . ?
 O11 Al5 O16 Pb2 -107.0(3) . . . . ?
 O11 Al5 O16 Al4 147.6(3) . . . 4_565 ?
 O11 Al5 O16 Al1 44.4(7) . . . . ?
 O11 Al5 O6 Pb2 86.6(4) . . . . ?
 O11 Al5 O6 C29 -84.5(10) . . . . ?
 O11 Al O4 C14 -94.2(14) . . . . ?
 O11 Al O13 Al6 -59.6(6) . . . . ?
 O15 Al6 O12 Al2 175.2(6) 2_665 . . . ?
 O15 Al6 O12 Al2 175.2(6) 3_655 . . . ?
 O15 Al6 O12 Al2 175.2(6) 4_565 . . . ?
 O15 Al6 O12 Al2 175.2(6) . . . . ?
 O15 Al6 O12 Al6 -18.1(5) 4_565 . . 3_655 ?
 O15 Al6 O12 Al6 -18.1(5) 3_655 . . 3_655 ?
 O15 Al6 O12 Al6 -18.1(5) 2_665 . . 3_655 ?
 O15 Al6 O12 Al6 -18.1(5) . . . 3_655 ?
 O15 Al6 O14 Pb1 0.7(3) 3_655 . . . ?
 O15 Al6 O14 Pb1 0.7(3) . . . . ?
 O15 Al6 O14 Pb1 0.7(3) 4_565 . . . ?
 O15 Al6 O14 Pb1 0.7(3) 2_665 . . . ?
 O15 Al6 O14 C33 -173.2(13) 3_655 . . . ?
 O15 Al6 O14 C33 -173.2(13) . . . . ?
 O15 Al6 O14 C33 -173.2(13) 2_665 . . . ?
 O15 Al6 O14 C33 -173.2(13) 4_565 . . . ?
 O22 Al3 O23 Al00 -5.2(5) . . . . ?
 O22 Al3 O23 Al3 168.3(3) . . . 4_565 ?
 O22 Al3 O25 Pb3 178.8(3) . . . . ?
 O22 Al3 O25 C54 -15.5(9) . . . . ?
 O22 Al4 O20 Al00 1.5(5) . . . . ?
 O22 Al4 O20 Al5 -175.9(3) . . . 3_655 ?
 O22 Al4 O21 Pb2 -179.6(3) . . . 3_655 ?
 O22 Al4 O21 C51 11.8(10) . . . . ?
 O24 Al3 O23 Al00 168.2(5) . . . . ?
 O24 Al3 O23 Al3 -18.2(4) . . . 4_565 ?
 O24 Al3 O25 Pb3 -0.6(2) . . . . ?
 O24 Al3 O25 C54 165.1(9) . . . . ?
 O12 Al2 O11 Al5 -145.1(5) . . . . ?
 O12 Al2 O11 Al 34.5(6) . . . . ?
 O12 Al2 O17 Al1 142.7(5) . . . . ?
 O12 Al2 O17 Al -32.4(6) . . . 3_655 ?
 O12 Al2 O8 C15 -165.9(9) . . . . ?
 O12 Al6 O12 Al2 98.2(6) 4_565 . . . ?
 O12 Al6 O12 Al6 -95.1(5) 4_565 . . 3_655 ?
 O12 Al6 O13 Al -61.5(6) 4_565 . . . ?
 O12 Al6 O13 Al 58.8(6) . . . . ?
 O12 Al6 O14 Pb1 -77.3(5) . . . . ?
 O12 Al6 O14 Pb1 78.8(5) 4_565 . . . ?
 O12 Al6 O14 C33 108.9(13) . . . . ?
 O12 Al6 O14 C33 -95.1(13) 4_565 . . . ?
 O4 Al O11 Al2 97.2(6) . . . . ?
 O4 Al O11 Al5 -83.1(4) . . . . ?
 O4 Al O13 Al6 -176.4(5) . . . . ?
 O20 Al00 O19 Al4 -155.0(4) . . . 4_565 ?
 O20 Al00 O19 Al1 25.7(6) . . . . ?
 O20 Al00 O23 Al3 -32.3(5) . . . . ?
 O20 Al00 O23 Al3 155.5(4) . . . 4_565 ?
 O20 Al00 O26 C37 -176.7(9) . . . . ?
 O20 Al4 O22 Al3 -59.8(5) . . . . ?
 O20 Al4 O21 Pb2 80.5(4) . . . 3_655 ?
 O20 Al4 O21 C51 -88.1(10) . . . . ?
 O20 Al5 O16 Pb2 116.0(3) 4_565 . . . ?
 O20 Al5 O16 Al4 10.7(3) 4_565 . . 4_565 ?
 O20 Al5 O16 Al1 -92.5(7) 4_565 . . . ?
 O20 Al5 O11 Al2 78.4(7) 4_565 . . . ?
 O20 Al5 O11 Al -101.3(5) 4_565 . . . ?
 O20 Al5 O6 Pb2 -83.1(3) 4_565 . . . ?
 O20 Al5 O6 C29 105.9(10) 4_565 . . . ?
 O21 Al4 O22 Al3 -179.8(4) . . . . ?
 O21 Al4 O20 Al00 104.3(5) . . . . ?
 O21 Al4 O20 Al5 -73.1(4) . . . 3_655 ?
 O27 C37 C38 C43 -167.9(10) . . . . ?
 O27 C37 C38 C39 11.9(15) . . . . ?
 O17 Al2 O11 Al5 -22.3(6) . . . . ?
 O17 Al2 O11 Al 157.4(5) . . . . ?
 O17 Al2 O12 Al6 -161.3(5) . . . . ?
 O17 Al2 O12 Al6 35.0(6) . . . 3_655 ?
 O17 Al2 O8 C15 75.1(10) . . . . ?
 O17 Al1 O19 Al00 -87.8(6) . . . . ?
 O17 Al1 O19 Al4 92.8(5) . . . 4_565 ?
 O17 Al1 O18 Al5 94.5(7) . . . 3_655 ?
 O17 Al1 O18 Al -7.5(3) . . . 3_655 ?
 O17 Al1 O00W Pb2 -86.1(3) . . . . ?
 O17 Al1 O00W C34 88.9(10) . . . . ?
 O17 Al O11 Al2 -93.1(6) 4_565 . . . ?
 O17 Al O11 Al5 86.6(4) 4_565 . . . ?
 O17 Al O4 C14 95.8(14) 4_565 . . . ?
 O17 Al O13 Al6 63.3(6) 4_565 . . . ?
 O25 Al3 O23 Al00 -110.0(5) . . . . ?
 O25 Al3 O23 Al3 63.6(4) . . . 4_565 ?
 O25 Al3 O22 Al4 178.5(4) . . . . ?
 O6 Al5 O16 Pb2 4.3(3) . . . . ?
 O6 Al5 O16 Al4 -101.1(3) . . . 4_565 ?
 O6 Al5 O16 Al1 155.7(7) . . . . ?
 O6 Al5 O11 Al2 -87.4(5) . . . . ?
 O6 Al5 O11 Al 92.9(4) . . . . ?
 O13 Al O11 Al2 2.3(6) . . . . ?
 O13 Al O11 Al5 -178.0(3) . . . . ?
 O13 Al O4 C14 1.1(14) . . . . ?
 O13 Al6 O12 Al2 -1.1(6) . . . . ?
 O13 Al6 O12 Al6 165.6(4) . . . 3_655 ?
 O13 Al6 O14 Pb1 179.8(3) . . . . ?
 O13 Al6 O14 C33 5.9(13) . . . . ?
 O00W Al1 O19 Al00 106.6(5) . . . . ?
 O00W Al1 O19 Al4 -72.8(4) . . . 4_565 ?
 O00W Al1 O18 Al5 -155.3(6) . . . 3_655 ?
 O00W Al1 O18 Al 102.7(3) . . . 3_655 ?
 O00W Al1 O17 Al2 89.6(6) . . . . ?
 O00W Al1 O17 Al -94.2(4) . . . 3_655 ?
 O8 Al2 O11 Al5 103.9(6) . . . . ?
 O8 Al2 O11 Al -76.5(6) . . . . ?
 O8 Al2 O12 Al6 77.2(6) . . . . ?
 O8 Al2 O12 Al6 -86.6(5) . . . 3_655 ?
 O8 Al2 O17 Al1 -101.7(6) . . . . ?
 O8 Al2 O17 Al 83.3(6) . . . 3_655 ?
 O8 C15 C16 C17 176.2(9) . . . . ?
 O8 C15 C16 C21 -5.0(14) . . . . ?
 O14 Al6 O12 Al2 -106.2(6) . . . . ?
 O14 Al6 O12 Al6 60.5(5) . . . 3_655 ?
 O14 Al6 O13 Al 179.6(5) . . . . ?
 O7 C15 C16 C17 -5.6(16) . . . . ?
 O7 C15 C16 C21 173.2(11) . . . . ?
 O2 S1 C8 C13 -163.4(7) . . . . ?
 O2 S1 C8 C9 20.6(8) . . . . ?
 O2 S1 N1 C3 -49(2) . . . . ?
 O2 S1 N1 C4 170.2(17) . . . . ?
 C37 C38 C39 C40 -179.8(10) . . . . ?
 C15 C16 C17 C18 178.9(10) . . . . ?
 C15 C16 C21 C20 -178.8(12) . . . . ?
 O3 S1 C8 C13 -33.9(8) . . . . ?
 O3 S1 C8 C9 150.1(7) . . . . ?
 O3 S1 N1 C3 -179.1(18) . . . . ?
 O3 S1 N1 C4 40.4(19) . . . . ?
 C8 S1 N1 C3 65(2) . . . . ?
 C8 S1 N1 C4 -75.1(19) . . . . ?
 C8 C13 C12 C11 0.0 . . . . ?
 C13 C8 C9 C10 0.0 . . . . ?
 C13 C12 C11 C10 0.0 . . . . ?
 C13 C12 C11 C14 177.5(11) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C11 C14 O4 -159.8(12) . . . . ?
 C12 C11 C14 O5 20(2) . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C10 C11 C14 O4 18(2) . . . . ?
 C10 C11 C14 O5 -162.3(18) . . . . ?
 C9 C8 C13 C12 0.0 . . . . ?
 O28 S3 N3 C46 154(3) . . . . ?
 O28 S3 N3 C47 -14(2) . . . . ?
 O28 S3 C41 C42 -157.3(9) . . . . ?
 O28 S3 C41 C40 22.6(12) . . . . ?
 N1 S1 C8 C13 81.1(9) . . . . ?
 N1 S1 C8 C9 -94.9(9) . . . . ?
 N1 C3 C2 C1 -175(3) . . . . ?
 N1 C4 C5 C6 41(5) . . . . ?
 N1 C4 C5 C7 -180(6) . . . . ?
 C14 C11 C10 C9 -177.5(11) . . . . ?
 C16 C17 C18 C19 0.0 . . . . ?
 C17 C16 C21 C20 0.0 . . . . ?
 C17 C18 C19 C20 0.0 . . . . ?
 C17 C18 C19 S2 178.8(11) . . . . ?
 C18 C19 C20 C21 0.0 . . . . ?
 C18 C19 S2 N2 -99.0(12) . . . . ?
 C18 C19 S2 O10 14.9(18) . . . . ?
 C18 C19 S2 O9 155.2(10) . . . . ?
 C19 C20 C21 C16 0.0 . . . . ?
 C19 S2 N2 C24 -75(2) . . . . ?
 C19 S2 N2 C25 77(2) . . . . ?
 C20 C19 S2 N2 79.8(13) . . . . ?
 C20 C19 S2 O10 -166.3(16) . . . . ?
 C20 C19 S2 O9 -26.0(13) . . . . ?
 C21 C16 C17 C18 0.0 . . . . ?
 C3 N1 C4 C5 96(3) . . . . ?
 N3 S3 C41 C42 87.4(12) . . . . ?
 N3 S3 C41 C40 -92.7(12) . . . . ?
 N3 C46 C45 C44 166(3) . . . . ?
 N3 C47 C48 C49 174(3) . . . . ?
 C41 S3 N3 C46 -94(3) . . . . ?
 C41 S3 N3 C47 97.1(19) . . . . ?
 C41 C42 C43 C38 0.0 . . . . ?
 C42 C41 C40 C39 0.0 . . . . ?
 C42 C43 C38 C37 179.8(11) . . . . ?
 C42 C43 C38 C39 0.0 . . . . ?
 C43 C38 C39 C40 0.0 . . . . ?
 C38 C39 C40 C41 0.0 . . . . ?
 C40 C41 C42 C43 0.0 . . . . ?
 C4 N1 C3 C2 -112(4) . . . . ?
 O29 S3 N3 C46 21(3) . . . . ?
 O29 S3 N3 C47 -148.2(19) . . . . ?
 O29 S3 C41 C42 -23.4(11) . . . . ?
 O29 S3 C41 C40 156.5(9) . . . . ?
 C46 N3 C47 C48 87(4) . . . . ?
 C47 N3 C46 C45 62(4) . . . . ?
 S2 C19 C20 C21 -178.7(11) . . . . ?
 S2 N2 C24 C23 -151(4) . . . . ?
 S2 N2 C25 C26 121(3) . . . . ?
 N2 C24 C23 C22 -135(4) . . . . ?
 N2 C25 C26 C27 168(3) . . . . ?
 C24 N2 C25 C26 -104(5) . . . . ?
 C25 N2 C24 C23 73(7) . . . . ?
 O10 S2 N2 C24 169(3) . . . . ?
 O10 S2 N2 C25 -39(2) . . . . ?
 O9 S2 N2 C24 25(3) . . . . ?
 O9 S2 N2 C25 177(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 -0.030 0.004 0.362 12.2 0.0 ?
 2 0.030 -0.004 0.638 12.2 0.0 ?
 3 0.250 0.250 0.880 668.6 95.6 ?
 4 -0.004 0.470 0.638 12.2 0.0 ?
 5 0.004 0.530 0.362 12.2 0.0 ?
 6 -0.250 0.750 0.120 668.6 97.9 ?
 7 0.250 0.750 0.000 210.7 25.9 ?
 8 0.250 0.250 0.381 86.3 21.7 ?
 9 0.250 0.750 0.500 20.8 0.4 ?
 10 0.470 0.504 0.638 12.2 0.0 ?
 11 0.496 0.970 0.362 12.2 0.0 ?
 12 0.504 0.030 0.638 12.2 0.0 ?
 13 0.530 0.496 0.362 12.2 0.0 ?
 14 0.750 0.250 0.000 210.7 25.9 ?
 15 0.750 0.750 0.619 86.3 21.8 ?
 16 0.750 0.250 0.500 20.8 0.4 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.053
_oxdiff_exptl_absorpt_empirical_full_min  0.485
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G2
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb3       2.45 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@G2
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         S2 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@G2
;
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@G2
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02645 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.
;
_vrf_PLAT971_SAlOC-1@G2
;
PROBLEM:  Check Calcd Resid. Dens.  1.02Ang From Pb3             3.16 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
# end Validation Reply Form
