data_SAlOC-1@G14
_audit_creation_date               2024-06-21
_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, 0.5(C52 H56 N8)'
_chemical_formula_sum              'C242 H392 Al32 N16 O110 Pb6 S12'
_chemical_formula_weight           7776.91
_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                     30.0170(3)
_cell_length_b                     30.0170(3)
_cell_length_c                     19.5023(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17572.0(5)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      20634
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        59.1000
_cell_measurement_theta_min        2.3740
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.201
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.24788
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_density_diffrn      1.470
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               7872
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0497
_diffrn_reflns_av_unetI/netI       0.0494
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         33
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              58806
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          53.543
_diffrn_reflns_theta_max           60.036
_diffrn_reflns_theta_min           2.349
_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  0.995
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     86.00 113.00   0.50    0.40    --   77.03 125.00   0.00   54
  2  ω    117.00 143.00   0.50    0.40    --   77.03 125.00   0.00   52
  3  ω     81.00 115.00   0.50    0.40    --   77.03  80.00 163.00   68
  4  ω     -6.00  19.00   0.50    0.07    --   -0.78 -99.00-180.00   50
  5  ω     -3.00  31.00   0.50    0.07    --   -0.78 -99.00 -60.00   68
  6  ω      6.00  33.00   0.50    0.07    --   -0.78 -99.00 150.00   54
  7  ω   -147.00 -80.00   0.50    0.40    --  -78.59-125.00 120.00  134
  8  ω   -154.00 -88.00   0.50    0.40    --  -78.59 -99.00   0.00  132
  9  ω   -128.00 -39.00   0.50    0.40    --  -78.59 167.00-162.00  178
;
_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        -0.0083058000
_diffrn_orient_matrix_UB_12        0.0034597000
_diffrn_orient_matrix_UB_13        0.0673107000
_diffrn_orient_matrix_UB_21        0.0375123000
_diffrn_orient_matrix_UB_22        0.0235946000
_diffrn_orient_matrix_UB_23        0.0080993000
_diffrn_orient_matrix_UB_31        -0.0226768000
_diffrn_orient_matrix_UB_32        0.0376821000
_diffrn_orient_matrix_UB_33        -0.0111187000
_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                  13018
_reflns_number_total               19373
_reflns_odcompleteness_completeness  99.77
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       56.82
_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           2.126
_refine_diff_density_min           -0.671
_refine_diff_density_rms           0.134
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       977
_refine_ls_number_reflns           19373
_refine_ls_number_restraints       436
_refine_ls_R_factor_all            0.0973
_refine_ls_R_factor_gt             0.0701
_refine_ls_restrained_S_all        1.070
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1400P)²+2.9797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2031
_refine_ls_wR_factor_ref           0.2239
_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
 C11-C8
 1.5 with sigma of 0.01
 C7-C6
 1.5 with sigma of 0.01
 C7-C8
 1.5 with sigma of 0.01
 C42-C40
 1.5 with sigma of 0.01
 C63-C64
 1.5 with sigma of 0.01
 C37-C36
 1.5 with sigma of 0.01
 C40-C39
 1.5 with sigma of 0.01
 C63-C62
 1.5 with sigma of 0.01
 N1-C19
 1.5 with sigma of 0.01
 N2-C38
 1.5 with sigma of 0.01
 N1-C16
 1.5 with sigma of 0.01
 C61-C60
 1.5 with sigma of 0.01
 C15-C16
 1.5 with sigma of 0.01
 C41-C40
 1.5 with sigma of 0.01
 C14-C15
 1.5 with sigma of 0.01
 N2-C39
 1.5 with sigma of 0.01
 N3-C62
 1.5 with sigma of 0.01
 C37-C38
 1.5 with sigma of 0.01
 N3-C59
 1.5 with sigma of 0.01
 C60-C59
 1.5 with sigma of 0.01
 C17-C18
 1.5 with sigma of 0.01
 C18-C19
 1.5 with sigma of 0.01
 N4-O6
 3.3 with sigma of 0.01
3. Rigid bond restraints
 C5, C4, C3, C2, C1, C64, C63, C62, C59, C60, C61, C42, C41, C40, C36, C37,
 C39, C38, C9, C10, C11, C12, C13, C8, C7, C6, C17, C18, C19, C16, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C17, C18, C19, C36, C37, C38, C39, C41, C42, C40
 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
 O6, O5, O4, O3, O2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N4, N3, N5, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C64 \\sim C63 \\sim C62 \\sim C59
\\sim C60 \\sim C61 \\sim C42 \\sim C41 \\sim C40 \\sim C36 \\sim C37 \\sim C39
\\sim C38 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C8 \\sim C7
\\sim C6 \\sim C17 \\sim C18 \\sim C19 \\sim C16 \\sim C15 \\sim C14: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C17 \\sim C18 \\sim C19 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C41 \\sim
C42 \\sim C40: 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
O6 \\sim O5 \\sim O4 \\sim O3 \\sim O2 \\sim O1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N4 \\sim N3 \\sim N5 \\sim N2 \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O5) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C64) \\sim
Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(S3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, : with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5) H40D(0.5) N5(0.5) C13(0.5) H13(0.5)
 C12(0.5) H12A(0.5) C11(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) N4(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5)
6.a Riding coordinates:
 O12(H12), C42(H42A,H42B,H42C)
6.b Ternary CH refined with riding coordinates:
 C31(H31), C51(H51), C28(H28), C34(H34), C66(H66)
6.c Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C38(H38A,H38B), C19(H19A,H19B), C16(H16A,H16B), C39(H39A,
 H39B), C15(H15A,H15B), C18(H18A,H18B), C62(H62A,H62B), C40(H40A,H40B),
 C40(H40C,H40D), C60(H60A,H60B), C37(H37A,H37B), C8(H8A,H8B), C63(H63A,H63B),
 C6(H6A,H6B), C7(H7A,H7B)
6.d Aromatic/amide H refined with riding coordinates:
 O27(H27), C22(H22), C21(H21), C25(H25), C24(H24), C47(H47), C48(H48),
 C44(H44), C45(H45), C58(H58), C57(H57), C55(H55), C54(H54), C13(H13),
 C12(H12A), C10(H10), C9(H9), C1(H1), C2(H2), C4(H4), C5(H5)
6.e Fitted hexagon refined as free rotating group:
 C23(C22,C21,C20,C25,C24), C46(C47,C48,C43,C44,C45), C53(C58,C57,C56,C55,C54),
 N5(C13,C12,C11,C10,C9), C1(C2,C3,C4,C5,N4)
6.f Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C52(H52A,H52B,
 H52C), C50(H50A,H50B,H50C), C33(H33A,H33B,H33C), C65(H65A,H65B,H65C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C), C67(H67A,H67B,H67C), C36(H36A,H36B,H36C),
 C14(H14A,H14B,H14C), C61(H61A,H61B,H61C), C17(H17A,H17B,H17C), C41(H41A,H41B,
 H41C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb1 Pb 0.750000 0.750000 0.97476(2) 0.06775(16) Uani 1 4 d S T P . .
 Pb2 Pb 0.69003(2) 0.97606(2) 0.61670(2) 0.07043(12) Uani 1 1 d . . . . .
 Pb3 Pb 0.750000 0.750000 0.23816(3) 0.0887(2) Uani 1 4 d S T P . .
 Al2 Al 0.68529(6) 0.73315(6) 0.83606(8) 0.0565(4) Uani 1 1 d . . . . .
 Al3 Al 0.64436(6) 0.81200(6) 0.74432(9) 0.0582(4) Uani 1 1 d . . . . .
 Al1 Al 0.60898(6) 0.71329(6) 0.71554(9) 0.0588(4) Uani 1 1 d . . . . .
 Al6 Al 0.77260(6) 0.90201(6) 0.60632(9) 0.0620(4) Uani 1 1 d . . . . .
 Al5 Al 0.65560(6) 0.87114(6) 0.60612(9) 0.0616(4) Uani 1 1 d . . . . .
 Al7 Al 0.71896(7) 0.86734(7) 0.46946(10) 0.0692(5) Uani 1 1 d . . . . .
 Al4 Al 0.62383(7) 0.82343(7) 0.49665(10) 0.0676(5) Uani 1 1 d . . . . .
 Al8 Al 0.78310(8) 0.80739(8) 0.37704(10) 0.0772(6) Uani 1 1 d . . . . .
 S2 S 0.36237(8) 0.91007(8) 0.39830(18) 0.1149(9) Uani 1 1 d . . . . .
 S1 S 0.43057(8) 0.93337(10) 0.96054(14) 0.1095(8) Uani 1 1 d . . . . .
 O15 O 0.66856(13) 0.85278(13) 0.6936(2) 0.0594(9) Uani 1 1 d . . . . .
 O10 O 0.750000 0.750000 0.8573(4) 0.064(2) Uani 1 4 d S T P . .
 O21 O 0.70954(14) 0.90363(14) 0.6206(2) 0.0644(10) Uani 1 1 d . . . . .
 O8 O 0.60062(14) 0.83556(15) 0.7949(2) 0.0699(11) Uani 1 1 d . . . . .
 O11 O 0.68499(12) 0.78762(12) 0.79882(19) 0.0562(9) Uani 1 1 d . . . . .
 O12 O 0.62934(13) 0.71818(13) 0.8058(2) 0.0597(9) Uani 1 1 d . . . . .
 H12 H 0.617533 0.695290 0.827382 0.072 Uiso 1 1 d R U . . .
 O22 O 0.76511(14) 0.87986(14) 0.5189(2) 0.0700(11) Uani 1 1 d . . . . .
 O9 O 0.67681(14) 0.73160(14) 0.9260(2) 0.0639(10) Uani 1 1 d . . . . .
 O13 O 0.55248(13) 0.69862(14) 0.7328(2) 0.0660(10) Uani 1 1 d . . . . .
 O16 O 0.61088(13) 0.83098(13) 0.5899(2) 0.0644(10) Uani 1 1 d . . . . .
 O17 O 0.57223(16) 0.85025(17) 0.4666(2) 0.0785(12) Uani 1 1 d . . . . .
 O28 O 0.750000 0.750000 0.3534(4) 0.079(2) Uani 1 4 d S T P . .
 O23 O 0.77071(16) 0.96155(15) 0.6085(2) 0.0726(11) Uani 1 1 d . . . . .
 O14 O 0.62030(13) 0.77061(13) 0.6944(2) 0.0616(9) Uani 1 1 d . . . . .
 O26 O 0.73073(15) 0.82058(15) 0.4159(2) 0.0719(11) Uani 1 1 d . . . . .
 O20 O 0.67196(14) 0.85648(14) 0.5181(2) 0.0682(10) Uani 1 1 d . . . . .
 O7 O 0.63761(17) 0.88532(17) 0.8585(3) 0.0798(12) Uani 1 1 d . . . . .
 S3 S 0.7754(2) 1.0758(3) 0.2038(4) 0.233(3) Uani 1 1 d . U . . .
 O27 O 0.81217(16) 0.85656(16) 0.4080(2) 0.0760(12) Uani 1 1 d . . . . .
 H27 H 0.823513 0.875384 0.372909 0.091 Uiso 1 1 calc R U . . .
 O19 O 0.62770(16) 0.92340(15) 0.6076(2) 0.0715(11) Uani 1 1 d . . . . .
 O25 O 0.71167(18) 0.91160(18) 0.4104(3) 0.0833(13) Uani 1 1 d . . . . .
 O24 O 0.6962(2) 0.96788(19) 0.4801(3) 0.0950(16) Uani 1 1 d . . . . .
 O29 O 0.78694(19) 0.81484(19) 0.2867(2) 0.0895(14) Uani 1 1 d . . . . .
 C26 C 0.6032(2) 0.8679(2) 0.8391(3) 0.0685(15) Uani 1 1 d . . . . .
 O3 O 0.3536(2) 0.9363(2) 0.4578(4) 0.118(2) Uani 1 1 d . . . . .
 O2 O 0.3949(2) 0.9202(3) 0.9179(4) 0.125(2) Uani 1 1 d . U . . .
 C31 C 0.5274(2) 0.7000(3) 0.7947(4) 0.0770(19) Uani 1 1 d . . . . .
 H31 H 0.547499 0.706964 0.834166 0.092 Uiso 1 1 calc R U . . .
 O4 O 0.3537(3) 0.9287(3) 0.3310(4) 0.145(3) Uani 1 1 d . U . . .
 C68 C 0.7086(3) 0.9538(3) 0.4257(4) 0.0811(19) Uani 1 1 d . . . . .
 C51 C 0.8054(3) 0.9926(2) 0.5956(5) 0.086(2) Uani 1 1 d . . . . .
 H51 H 0.824942 0.979339 0.559425 0.103 Uiso 1 1 calc R U . . .
 O1 O 0.4368(2) 0.9800(2) 0.9740(4) 0.131(2) Uani 1 1 d . U . . .
 C28 C 0.6357(3) 0.7296(3) 0.9618(4) 0.082(2) Uani 1 1 d . . . . .
 H28 H 0.617091 0.705593 0.940630 0.099 Uiso 1 1 calc R U . . .
 C23 C 0.55945(13) 0.88411(16) 0.8661(3) 0.0770(18) Uani 1 1 d G . . . .
 C22 C 0.55942(14) 0.92257(16) 0.9057(3) 0.091(2) Uani 1 1 d G . . . .
 H22 H 0.586434 0.938289 0.913430 0.109 Uiso 1 1 calc R U . . .
 C21 C 0.51987(18) 0.93804(16) 0.9341(3) 0.099(3) Uani 1 1 d G . . . .
 H21 H 0.519855 0.964332 0.961269 0.119 Uiso 1 1 calc R U . . .
 C20 C 0.48035(14) 0.91505(19) 0.9229(3) 0.095(2) Uani 1 1 d G . . . .
 C25 C 0.48038(13) 0.87658(19) 0.8832(3) 0.112(3) Uani 1 1 d G . . . .
 H25 H 0.453369 0.860861 0.875509 0.134 Uiso 1 1 calc R U . . .
 C24 C 0.51993(16) 0.86111(16) 0.8548(3) 0.097(2) Uani 1 1 d G . . . .
 H24 H 0.519948 0.834818 0.827669 0.117 Uiso 1 1 calc R U . . .
 C46 C 0.50807(14) 0.8705(2) 0.4050(3) 0.093(2) Uani 1 1 d G . . . .
 C47 C 0.4839(2) 0.8663(2) 0.3445(2) 0.114(3) Uani 1 1 d G . . . .
 H47 H 0.497823 0.854515 0.304680 0.137 Uiso 1 1 calc R U . . .
 C48 C 0.43949(19) 0.8792(2) 0.3424(3) 0.119(3) Uani 1 1 d G . . . .
 H48 H 0.422993 0.876241 0.301070 0.143 Uiso 1 1 calc R U . . .
 C43 C 0.41917(13) 0.89636(19) 0.4007(3) 0.089(2) Uani 1 1 d G . . . .
 C44 C 0.44330(16) 0.90064(18) 0.4612(3) 0.090(2) Uani 1 1 d G . . . .
 H44 H 0.429413 0.912386 0.501062 0.108 Uiso 1 1 calc R U . . .
 C45 C 0.48775(16) 0.88773(19) 0.4633(2) 0.087(2) Uani 1 1 d G . . . .
 H45 H 0.504244 0.890660 0.504674 0.105 Uiso 1 1 calc R U . . .
 O18 O 0.5725(3) 0.8447(4) 0.3525(3) 0.156(4) Uani 1 1 d . . . . .
 C34 C 0.5818(2) 0.9325(3) 0.6023(4) 0.084(2) Uani 1 1 d . . . . .
 H34 H 0.565805 0.903944 0.592802 0.101 Uiso 1 1 calc R U . . .
 C27 C 0.6108(3) 0.7733(3) 0.9554(5) 0.106(3) Uani 1 1 d . . . . .
 H27A H 0.583028 0.771674 0.981753 0.159 Uiso 1 1 calc R U . . .
 H27B H 0.603844 0.778908 0.907033 0.159 Uiso 1 1 calc R U . . .
 H27C H 0.629317 0.797532 0.973175 0.159 Uiso 1 1 calc R U . . .
 C49 C 0.5541(3) 0.8547(3) 0.4072(4) 0.092(2) Uani 1 1 d . . . . .
 N1 N 0.4259(3) 0.9091(4) 1.0335(5) 0.140(3) Uani 1 1 d D U . . .
 C53 C 0.7236(2) 0.9834(2) 0.3693(3) 0.102(3) Uani 1 1 d G . . . .
 C58 C 0.7420(3) 0.9664(2) 0.3094(4) 0.131(4) Uani 1 1 d G . . . .
 H58 H 0.744261 0.935071 0.303210 0.157 Uiso 1 1 calc R U . . .
 C57 C 0.7570(3) 0.9951(3) 0.2585(3) 0.156(5) Uani 1 1 d G U . . .
 H57 H 0.769553 0.983464 0.217575 0.187 Uiso 1 1 calc R U . . .
 C56 C 0.7537(3) 1.0409(3) 0.2676(4) 0.144(4) Uani 1 1 d G U . . .
 C55 C 0.7353(3) 1.05800(18) 0.3275(4) 0.139(4) Uani 1 1 d G U . . .
 H55 H 0.733026 1.089309 0.333716 0.166 Uiso 1 1 calc R U . . .
 C54 C 0.7203(3) 1.0293(2) 0.3784(3) 0.135(4) Uani 1 1 d G . . . .
 H54 H 0.707734 1.040918 0.419351 0.162 Uiso 1 1 calc R U . . .
 C32 C 0.5051(3) 0.6556(4) 0.8059(5) 0.116(3) Uani 1 1 d . . . . .
 H32A H 0.486129 0.657164 0.846680 0.174 Uiso 1 1 calc R U . . .
 H32B H 0.527877 0.632578 0.812434 0.174 Uiso 1 1 calc R U . . .
 H32C H 0.486877 0.648184 0.765802 0.174 Uiso 1 1 calc R U . . .
 C29 C 0.6448(3) 0.7169(4) 1.0358(4) 0.110(3) Uani 1 1 d . . . . .
 H29A H 0.661288 0.741020 1.058316 0.165 Uiso 1 1 calc R U . . .
 H29B H 0.662546 0.689531 1.037115 0.165 Uiso 1 1 calc R U . . .
 H29C H 0.616518 0.712085 1.059694 0.165 Uiso 1 1 calc R U . . .
 N2 N 0.3354(3) 0.8644(3) 0.4006(6) 0.132(3) Uani 1 1 d D U . . .
 C52 C 0.8331(4) 0.9983(4) 0.6572(6) 0.129(4) Uani 1 1 d . . . . .
 H52A H 0.853537 1.023366 0.650533 0.193 Uiso 1 1 calc R U . . .
 H52B H 0.850335 0.971014 0.665253 0.193 Uiso 1 1 calc R U . . .
 H52C H 0.813947 1.004137 0.696842 0.193 Uiso 1 1 calc R U . . .
 N3 N 0.7345(4) 1.0823(4) 0.1474(6) 0.159(4) Uani 1 1 d D U . . .
 C50 C 0.7877(4) 1.0346(3) 0.5676(7) 0.136(4) Uani 1 1 d . . . . .
 H50A H 0.778143 1.053964 0.605322 0.203 Uiso 1 1 calc R U . . .
 H50B H 0.762179 1.028195 0.537818 0.203 Uiso 1 1 calc R U . . .
 H50C H 0.810927 1.049687 0.540947 0.203 Uiso 1 1 calc R U . . .
 C66 C 0.8153(4) 0.8424(4) 0.2497(5) 0.123(3) Uani 1 1 d . . . . .
 H66 H 0.814320 0.872843 0.270440 0.147 Uiso 1 1 calc R U . . .
 C59 C 0.6978(6) 1.1111(5) 0.1727(9) 0.202(5) Uani 1 1 d D U . . .
 H59A H 0.702591 1.118777 0.221525 0.243 Uiso 1 1 calc R U . . .
 H59B H 0.668848 1.095505 0.168433 0.243 Uiso 1 1 calc R U . . .
 C33 C 0.5658(3) 0.9502(5) 0.6684(8) 0.161(6) Uani 1 1 d . . . . .
 H33A H 0.559239 0.925455 0.699475 0.242 Uiso 1 1 calc R U . . .
 H33B H 0.538732 0.967803 0.660889 0.242 Uiso 1 1 calc R U . . .
 H33C H 0.588881 0.969209 0.688658 0.242 Uiso 1 1 calc R U . . .
 C38 C 0.3351(5) 0.8448(6) 0.4715(7) 0.184(5) Uani 1 1 d D U . . .
 H38A H 0.361719 0.856240 0.495635 0.220 Uiso 1 1 calc R U . . .
 H38B H 0.339075 0.812223 0.466539 0.220 Uiso 1 1 calc R U . . .
 C65 C 0.8002(5) 0.8456(5) 0.1778(5) 0.159(5) Uani 1 1 d . . . . .
 H65A H 0.822611 0.861508 0.150716 0.239 Uiso 1 1 calc R U . . .
 H65B H 0.771893 0.861738 0.176007 0.239 Uiso 1 1 calc R U . . .
 H65C H 0.796145 0.815548 0.159093 0.239 Uiso 1 1 calc R U . . .
 C30 C 0.4934(4) 0.7361(4) 0.7867(7) 0.141(4) Uani 1 1 d . . . . .
 H30A H 0.480787 0.734995 0.740407 0.211 Uiso 1 1 calc R U . . .
 H30B H 0.507552 0.765183 0.794050 0.211 Uiso 1 1 calc R U . . .
 H30C H 0.469601 0.731914 0.820499 0.211 Uiso 1 1 calc R U . . .
 C19 C 0.4025(6) 0.8650(5) 1.0365(11) 0.216(6) Uani 1 1 d D U . . .
 H19A H 0.421906 0.842845 1.059230 0.259 Uiso 1 1 calc R U . . .
 H19B H 0.396297 0.854463 0.989373 0.259 Uiso 1 1 calc R U . . .
 C35 C 0.5757(4) 0.9631(4) 0.5409(8) 0.158(6) Uani 1 1 d . . . . .
 H35A H 0.591536 0.991122 0.549045 0.236 Uiso 1 1 calc R U . . .
 H35B H 0.543891 0.969182 0.534362 0.236 Uiso 1 1 calc R U . . .
 H35C H 0.587673 0.948637 0.499829 0.236 Uiso 1 1 calc R U . . .
 C67 C 0.8637(5) 0.8248(7) 0.2547(7) 0.195(7) Uani 1 1 d . . . . .
 H67A H 0.866027 0.796333 0.230303 0.293 Uiso 1 1 calc R U . . .
 H67B H 0.871618 0.820411 0.303009 0.293 Uiso 1 1 calc R U . . .
 H67C H 0.884108 0.846430 0.234015 0.293 Uiso 1 1 calc R U . . .
 C16 C 0.4579(4) 0.9185(5) 1.0906(6) 0.140(3) Uani 1 1 d D U . . .
 H16A H 0.469514 0.889974 1.108789 0.167 Uiso 1 1 calc R U . . .
 H16B H 0.483483 0.935714 1.072436 0.167 Uiso 1 1 calc R U . . .
 C39 C 0.3323(6) 0.8356(6) 0.3387(8) 0.207(5) Uani 1 1 d D U . . .
 H39A H 0.353562 0.810505 0.342747 0.248 Uiso 1 1 calc R U . . .
 H39B H 0.340319 0.853055 0.297376 0.248 Uiso 1 1 calc R U . . .
 C15 C 0.4367(4) 0.9440(5) 1.1471(7) 0.156(4) Uani 1 1 d D U . . .
 H15A H 0.416713 0.924303 1.173886 0.187 Uiso 1 1 calc R U . . .
 H15B H 0.418798 0.968822 1.128240 0.187 Uiso 1 1 calc R U . . .
 C18 C 0.3588(7) 0.8691(7) 1.0760(12) 0.236(6) Uani 1 1 d D U . . .
 H18A H 0.365131 0.878218 1.123796 0.283 Uiso 1 1 calc R U . . .
 H18B H 0.340006 0.892306 1.054608 0.283 Uiso 1 1 calc R U . . .
 C62 C 0.7255(9) 1.0421(6) 0.1044(10) 0.245(7) Uani 1 1 d D U . . .
 H62A H 0.697508 1.028031 0.120289 0.294 Uiso 1 1 calc R U . . .
 H62B H 0.749894 1.020414 0.111255 0.294 Uiso 1 1 calc R U . . .
 C36 C 0.2958(7) 0.8281(7) 0.5856(10) 0.216(6) Uani 1 1 d D U . . .
 H36A H 0.298834 0.796037 0.577509 0.324 Uiso 1 1 calc R U . . .
 H36B H 0.267833 0.833898 0.610082 0.324 Uiso 1 1 calc R U . . .
 H36C H 0.320895 0.838648 0.613275 0.324 Uiso 1 1 calc R U . . .
 C40 C 0.2854(6) 0.8177(7) 0.3314(12) 0.215(5) Uani 1 1 d D U . . .
 H40A H 0.278744 0.808803 0.283616 0.258 Uiso 0.5 1 calc R U P A 1
 H40B H 0.279936 0.792197 0.362456 0.258 Uiso 0.5 1 calc R U P A 1
 H40C H 0.285013 0.790856 0.301977 0.258 Uiso 0.5 1 calc R U P B 2
 H40D H 0.272898 0.809892 0.376843 0.258 Uiso 0.5 1 calc R U P B 2
 N5 N 0.3865(5) 0.9115(6) 0.6174(7) 0.154(8) Uani 0.5 1 d G . P . .
 C13 C 0.3921(6) 0.9567(6) 0.6047(7) 0.152(6) Uani 0.5 1 d G U P . .
 H13 H 0.386652 0.968307 0.560079 0.182 Uiso 0.5 1 calc R U P . .
 C12 C 0.4055(6) 0.9850(4) 0.6571(10) 0.151(5) Uani 0.5 1 d G U P . .
 H12A H 0.409270 1.015958 0.648429 0.181 Uiso 0.5 1 calc R U P . .
 C11 C 0.4134(6) 0.9681(6) 0.7224(8) 0.152(4) Uani 0.5 1 d DG U P . .
 C10 C 0.4079(6) 0.9229(6) 0.7351(6) 0.146(5) Uani 0.5 1 d G U P . .
 H10 H 0.413286 0.911339 0.779664 0.175 Uiso 0.5 1 calc R U P . .
 C9 C 0.3944(5) 0.8946(4) 0.6826(8) 0.144(6) Uani 0.5 1 d G U P . .
 H9 H 0.390668 0.863688 0.691315 0.173 Uiso 0.5 1 calc R U P . .
 C60 C 0.6982(7) 1.1524(6) 0.1292(10) 0.210(5) Uani 1 1 d D U . . .
 H60A H 0.693894 1.145657 0.079929 0.252 Uiso 1 1 calc R U . . .
 H60B H 0.725799 1.170016 0.135428 0.252 Uiso 1 1 calc R U . . .
 C14 C 0.4737(5) 0.9619(6) 1.1925(8) 0.191(5) Uani 1 1 d D U . . .
 H14A H 0.500846 0.965629 1.165245 0.287 Uiso 1 1 calc R U . . .
 H14B H 0.479343 0.940845 1.229922 0.287 Uiso 1 1 calc R U . . .
 H14C H 0.464693 0.990703 1.211589 0.287 Uiso 1 1 calc R U . . .
 C37 C 0.2953(5) 0.8522(6) 0.5184(8) 0.196(5) Uani 1 1 d D U . . .
 H37A H 0.292934 0.884491 0.527778 0.235 Uiso 1 1 calc R U . . .
 H37B H 0.268083 0.843250 0.493218 0.235 Uiso 1 1 calc R U . . .
 C61 C 0.6581(7) 1.1752(8) 0.1601(12) 0.239(7) Uani 1 1 d D U . . .
 H61A H 0.644281 1.194688 0.125848 0.358 Uiso 1 1 calc R U . . .
 H61B H 0.667405 1.193006 0.199741 0.358 Uiso 1 1 calc R U . . .
 H61C H 0.636456 1.152694 0.174948 0.358 Uiso 1 1 calc R U . . .
 C17 C 0.3342(8) 0.8254(8) 1.0761(14) 0.268(8) Uani 1 1 d D U . . .
 H17A H 0.315157 0.823631 1.035420 0.402 Uiso 1 1 calc R U . . .
 H17B H 0.315780 0.823379 1.117472 0.402 Uiso 1 1 calc R U . . .
 H17C H 0.355680 0.800822 1.075557 0.402 Uiso 1 1 calc R U . . .
 C41 C 0.2590(15) 0.8581(12) 0.353(3) 0.231(9) Uani 0.5 1 d D U P C 1
 H41A H 0.268432 0.867632 0.398354 0.347 Uiso 0.5 1 calc R U P C 1
 H41B H 0.227238 0.850743 0.353211 0.347 Uiso 0.5 1 calc R U P C 1
 H41C H 0.264305 0.882282 0.319711 0.347 Uiso 0.5 1 calc R U P C 1
 C42 C 0.2590(13) 0.8546(12) 0.299(2) 0.223(8) Uani 0.5 1 d D U P C 2
 H42A H 0.260443 0.884032 0.320819 0.335 Uiso 0.5 1 d R U P C 2
 H42B H 0.275233 0.855352 0.255499 0.335 Uiso 0.5 1 d R U P C 2
 H42C H 0.227833 0.846692 0.290619 0.335 Uiso 0.5 1 d R U P C 2
 C8 C 0.4153(8) 1.0014(7) 0.7787(11) 0.151(5) Uani 0.5 1 d D U P . .
 H8A H 0.434308 1.026699 0.764417 0.181 Uiso 0.5 1 calc R U P . .
 H8B H 0.429139 0.987540 0.819575 0.181 Uiso 0.5 1 calc R U P . .
 O5 O 0.7727(6) 1.1209(6) 0.2397(8) 0.274(7) Uani 1 1 d . U . . .
 O6 O 0.8112(6) 1.0547(5) 0.1744(8) 0.302(8) Uani 1 1 d D U . . .
 C64 C 0.7105(8) 1.0078(7) -0.0014(13) 0.255(8) Uani 1 1 d D U . . .
 H64A H 0.699661 1.011950 -0.048358 0.383 Uiso 1 1 calc R U . . .
 H64B H 0.687464 0.993271 0.026171 0.383 Uiso 1 1 calc R U . . .
 H64C H 0.737355 0.989206 -0.002073 0.383 Uiso 1 1 calc R U . . .
 C63 C 0.7215(9) 1.0521(7) 0.0291(11) 0.252(7) Uani 1 1 d D U . . .
 H63A H 0.697395 1.073955 0.020310 0.303 Uiso 1 1 calc R U . . .
 H63B H 0.749786 1.063908 0.010511 0.303 Uiso 1 1 calc R U . . .
 C1 C 0.8523(6) 0.9508(6) 0.1780(8) 0.143(6) Uani 0.5 1 d G U P . .
 H1 H 0.837160 0.964120 0.215590 0.171 Uiso 0.5 1 calc R U P . .
 C2 C 0.8904(6) 0.9256(6) 0.1894(7) 0.136(5) Uani 0.5 1 d G U P . .
 H2 H 0.901349 0.921661 0.234689 0.164 Uiso 0.5 1 calc R U P . .
 C3 C 0.9126(5) 0.9062(6) 0.1344(10) 0.143(5) Uani 0.5 1 d G U P . .
 C4 C 0.8966(6) 0.9119(6) 0.0681(8) 0.146(5) Uani 0.5 1 d G U P . .
 H4 H 0.911772 0.898652 0.030537 0.175 Uiso 0.5 1 calc R U P . .
 C5 C 0.8585(6) 0.9372(6) 0.0568(7) 0.147(6) Uani 0.5 1 d G U P . .
 H5 H 0.847583 0.941112 0.011436 0.176 Uiso 0.5 1 calc R U P . .
 N4 N 0.8363(5) 0.9566(5) 0.1117(10) 0.184(10) Uani 0.5 1 d DG U P . .
 C6 C 0.3802(10) 1.0459(8) 0.8595(13) 0.149(6) Uani 0.5 1 d D U P . .
 H6A H 0.394514 1.024921 0.891883 0.179 Uiso 0.5 1 calc R U P . .
 H6B H 0.350774 1.053027 0.879533 0.179 Uiso 0.5 1 calc R U P . .
 C7 C 0.3700(7) 1.0185(9) 0.7974(13) 0.152(5) Uani 0.5 1 d D U P . .
 H7A H 0.357158 1.036868 0.760168 0.182 Uiso 0.5 1 calc R U P . .
 H7B H 0.349292 0.993794 0.808297 0.182 Uiso 0.5 1 calc R U P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 O10 2.290(8) 4_565 ?
 Pb1 O10 2.290(8) 3_655 ?
 Pb1 O10 2.290(8) . ?
 Pb1 O10 2.290(8) 2_665 ?
 Pb1 O9 2.457(4) . ?
 Pb1 O9 2.457(4) 2_665 ?
 Pb1 O9 2.457(4) 4_565 ?
 Pb1 O9 2.457(4) 3_655 ?
 Pb2 O21 2.253(4) . ?
 Pb2 O13 2.435(4) 4_565 ?
 Pb2 O23 2.466(5) . ?
 Pb2 O19 2.456(5) . ?
 Pb2 O24 2.681(6) . ?
 Pb3 O28 2.248(9) . ?
 Pb3 O29 2.432(5) 3_655 ?
 Pb3 O29 2.432(5) . ?
 Pb3 O29 2.432(5) 4_565 ?
 Pb3 O29 2.432(5) 2_665 ?
 Al2 O10 2.049(2) . ?
 Al2 O10 2.049(2) 4_565 ?
 Al2 O10 2.049(2) 3_655 ?
 Al2 O10 2.049(2) 2_665 ?
 Al2 O11 1.789(4) . ?
 Al2 O11 1.811(4) 3_655 ?
 Al2 O12 1.836(4) . ?
 Al2 O9 1.773(4) . ?
 Al3 O15 1.733(4) . ?
 Al3 O8 1.788(5) . ?
 Al3 O11 1.776(4) . ?
 Al3 O14 1.736(4) . ?
 Al1 O15 1.817(4) 3_655 ?
 Al1 O21 1.894(5) 3_655 ?
 Al1 O12 1.870(4) . ?
 Al1 O13 1.784(4) . ?
 Al1 O14 1.802(4) . ?
 Al6 Al4 2.739(3) 4_565 ?
 Al6 O21 1.914(5) . ?
 Al6 O22 1.844(5) . ?
 Al6 O16 1.823(4) 4_565 ?
 Al6 O23 1.789(5) . ?
 Al6 O14 1.844(4) 4_565 ?
 Al5 O15 1.835(4) . ?
 Al5 O21 1.911(5) . ?
 Al5 O16 1.832(5) . ?
 Al5 O20 1.839(5) . ?
 Al5 O19 1.779(5) . ?
 Al7 O22 1.729(5) . ?
 Al7 O26 1.785(5) . ?
 Al7 O20 1.731(5) . ?
 Al7 O25 1.772(5) . ?
 Al4 O22 1.807(5) 3_655 ?
 Al4 O16 1.873(5) . ?
 Al4 O17 1.841(5) . ?
 Al4 O20 1.802(5) . ?
 Al4 O27 1.858(5) 3_655 ?
 Al8 O28 2.041(3) . ?
 Al8 O26 1.774(5) 4_565 ?
 Al8 O26 1.789(5) . ?
 Al8 O27 1.818(6) . ?
 Al8 O29 1.780(5) . ?
 S2 O3 1.427(7) . ?
 S2 O4 1.450(8) . ?
 S2 C43 1.755(4) . ?
 S2 N2 1.592(10) . ?
 S1 O2 1.412(8) . ?
 S1 O1 1.437(7) . ?
 S1 C20 1.754(4) . ?
 S1 N1 1.604(10) . ?
 O10 O10 0.000(16) 3_655 ?
 O10 O10 0.000(16) 2_665 ?
 O10 O10 0.000(16) 4_565 ?
 O8 C26 1.302(8) . ?
 O12 H12 0.8799 . ?
 O9 C28 1.419(8) . ?
 O13 C31 1.423(8) . ?
 O17 C49 1.286(9) . ?
 O23 C51 1.421(8) . ?
 O7 C26 1.218(8) . ?
 S3 C56 1.752(6) . ?
 S3 N3 1.661(12) . ?
 S3 O5 1.528(18) . ?
 S3 O6 1.374(15) . ?
 O27 H27 0.9500 . ?
 O19 C34 1.410(8) . ?
 O25 C68 1.305(9) . ?
 O24 C68 1.202(10) . ?
 O29 C66 1.390(11) . ?
 C26 C23 1.495(7) . ?
 C31 H31 1.0000 . ?
 C31 C32 1.508(12) . ?
 C31 C30 1.497(13) . ?
 C68 C53 1.484(9) . ?
 C51 H51 1.0000 . ?
 C51 C52 1.470(13) . ?
 C51 C50 1.474(12) . ?
 C28 H28 1.0000 . ?
 C28 C27 1.516(11) . ?
 C28 C29 1.517(10) . ?
 C23 C22 1.3900 . ?
 C23 C24 1.3900 . ?
 C22 H22 0.9500 . ?
 C22 C21 1.3900 . ?
 C21 H21 0.9500 . ?
 C21 C20 1.3900 . ?
 C20 C25 1.3900 . ?
 C25 H25 0.9500 . ?
 C25 C24 1.3900 . ?
 C24 H24 0.9500 . ?
 C46 C47 1.3900 . ?
 C46 C45 1.3900 . ?
 C46 C49 1.462(9) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C43 1.3900 . ?
 C43 C44 1.3900 . ?
 C44 H44 0.9500 . ?
 C44 C45 1.3900 . ?
 C45 H45 0.9500 . ?
 O18 C49 1.238(10) . ?
 C34 H34 1.0000 . ?
 C34 C33 1.474(14) . ?
 C34 C35 1.518(13) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 N1 C19 1.501(9) . ?
 N1 C16 1.497(9) . ?
 C53 C58 1.3900 . ?
 C53 C54 1.3900 . ?
 C58 H58 0.9500 . ?
 C58 C57 1.3900 . ?
 C57 H57 0.9500 . ?
 C57 C56 1.3900 . ?
 C56 C55 1.3900 . ?
 C55 H55 0.9500 . ?
 C55 C54 1.3900 . ?
 C54 H54 0.9500 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 N2 C38 1.502(9) . ?
 N2 C39 1.488(9) . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 N3 C59 1.483(9) . ?
 N3 C62 1.494(10) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C66 H66 1.0000 . ?
 C66 C65 1.476(14) . ?
 C66 C67 1.548(18) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C60 1.505(9) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C37 1.520(9) . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C18 1.524(10) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C15 1.485(9) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.515(9) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C14 1.519(9) . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C17 1.504(10) . ?
 C62 H62A 0.9900 . ?
 C62 H62B 0.9900 . ?
 C62 C63 1.503(10) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C36 C37 1.497(9) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 H40C 0.9900 . ?
 C40 H40D 0.9900 . ?
 C40 C41 1.504(10) . ?
 C40 C42 1.499(10) . ?
 N5 C13 1.3900 . ?
 N5 C9 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 H12A 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 C10 1.3900 . ?
 C11 C8 1.486(10) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.3900 . ?
 C9 H9 0.9500 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C61 1.511(10) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9804 . ?
 C42 H42B 0.9799 . ?
 C42 H42C 0.9800 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C7 1.498(10) . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C64 C63 1.493(10) . ?
 C63 H63A 0.9900 . ?
 C63 H63B 0.9900 . ?
 C1 H1 0.9500 . ?
 C1 C2 1.3900 . ?
 C1 N4 1.3900 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.3900 . ?
 C3 C4 1.3900 . ?
 C3 C6 1.47(3) 8_766 ?
 C4 H4 0.9500 . ?
 C4 C5 1.3900 . ?
 C5 H5 0.9500 . ?
 C5 N4 1.3900 . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.496(10) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?

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
 O10 Pb1 O10 0.000(2) 4_565 . ?
 O10 Pb1 O10 0.000(2) . 2_665 ?
 O10 Pb1 O10 0.000(2) 4_565 2_665 ?
 O10 Pb1 O10 0.000(2) 4_565 3_655 ?
 O10 Pb1 O10 0.000(2) . 3_655 ?
 O10 Pb1 O10 0.000(2) 3_655 2_665 ?
 O10 Pb1 O9 67.23(9) 3_655 3_655 ?
 O10 Pb1 O9 67.23(9) 2_665 4_565 ?
 O10 Pb1 O9 67.23(9) . 4_565 ?
 O10 Pb1 O9 67.23(9) . 2_665 ?
 O10 Pb1 O9 67.23(9) . 3_655 ?
 O10 Pb1 O9 67.23(9) 2_665 2_665 ?
 O10 Pb1 O9 67.23(9) 4_565 2_665 ?
 O10 Pb1 O9 67.23(9) 4_565 . ?
 O10 Pb1 O9 67.23(9) 3_655 2_665 ?
 O10 Pb1 O9 67.23(9) . . ?
 O10 Pb1 O9 67.23(9) 4_565 4_565 ?
 O10 Pb1 O9 67.23(9) 3_655 . ?
 O10 Pb1 O9 67.23(9) 3_655 4_565 ?
 O10 Pb1 O9 67.23(9) 2_665 . ?
 O10 Pb1 O9 67.23(9) 4_565 3_655 ?
 O10 Pb1 O9 67.23(9) 2_665 3_655 ?
 O9 Pb1 O9 81.39(7) . 3_655 ?
 O9 Pb1 O9 81.39(7) 2_665 4_565 ?
 O9 Pb1 O9 81.39(7) . 4_565 ?
 O9 Pb1 O9 134.46(18) . 2_665 ?
 O9 Pb1 O9 81.39(7) 3_655 2_665 ?
 O9 Pb1 O9 134.46(18) 3_655 4_565 ?
 O21 Pb2 O13 66.53(14) . 4_565 ?
 O21 Pb2 O23 64.94(16) . . ?
 O21 Pb2 O19 65.12(16) . . ?
 O21 Pb2 O24 85.82(16) . . ?
 O13 Pb2 O23 83.94(14) 4_565 . ?
 O13 Pb2 O19 85.50(14) 4_565 . ?
 O13 Pb2 O24 152.18(15) 4_565 . ?
 O23 Pb2 O24 81.47(17) . . ?
 O19 Pb2 O23 129.04(15) . . ?
 O19 Pb2 O24 85.49(17) . . ?
 O28 Pb3 O29 67.09(11) . . ?
 O28 Pb3 O29 67.09(11) . 2_665 ?
 O28 Pb3 O29 67.09(11) . 4_565 ?
 O28 Pb3 O29 67.09(11) . 3_655 ?
 O29 Pb3 O29 134.2(2) 4_565 3_655 ?
 O29 Pb3 O29 134.2(2) 2_665 . ?
 O29 Pb3 O29 81.28(8) 3_655 . ?
 O29 Pb3 O29 81.29(8) 4_565 . ?
 O29 Pb3 O29 81.28(8) 2_665 3_655 ?
 O29 Pb3 O29 81.28(8) 2_665 4_565 ?
 O10 Al2 O10 0.0(4) . 2_665 ?
 O10 Al2 O10 0.0(4) 3_655 4_565 ?
 O10 Al2 O10 0.0(4) 2_665 4_565 ?
 O10 Al2 O10 0.0(4) . 3_655 ?
 O10 Al2 O10 0.0(4) 2_665 3_655 ?
 O10 Al2 O10 0.0(4) . 4_565 ?
 O11 Al2 O10 82.04(17) . . ?
 O11 Al2 O10 82.04(17) . 3_655 ?
 O11 Al2 O10 82.04(17) . 4_565 ?
 O11 Al2 O10 81.53(17) 3_655 . ?
 O11 Al2 O10 81.53(17) 3_655 3_655 ?
 O11 Al2 O10 82.04(17) . 2_665 ?
 O11 Al2 O10 81.53(17) 3_655 2_665 ?
 O11 Al2 O10 81.53(17) 3_655 4_565 ?
 O11 Al2 O11 124.7(3) . 3_655 ?
 O11 Al2 O12 95.08(19) . . ?
 O11 Al2 O12 94.97(19) 3_655 . ?
 O12 Al2 O10 172.9(3) . 3_655 ?
 O12 Al2 O10 172.9(3) . 2_665 ?
 O12 Al2 O10 172.9(3) . 4_565 ?
 O12 Al2 O10 172.9(3) . . ?
 O9 Al2 O10 86.7(3) . . ?
 O9 Al2 O10 86.7(3) . 2_665 ?
 O9 Al2 O10 86.7(3) . 3_655 ?
 O9 Al2 O10 86.7(3) . 4_565 ?
 O9 Al2 O11 116.1(2) . 3_655 ?
 O9 Al2 O11 115.1(2) . . ?
 O9 Al2 O12 100.4(2) . . ?
 O15 Al3 O8 110.1(2) . . ?
 O15 Al3 O11 110.2(2) . . ?
 O15 Al3 O14 111.1(2) . . ?
 O11 Al3 O8 109.7(2) . . ?
 O14 Al3 O8 106.7(2) . . ?
 O14 Al3 O11 109.1(2) . . ?
 O15 Al1 Pb2 101.32(14) 3_655 3_655 ?
 O15 Al1 O21 81.49(19) 3_655 3_655 ?
 O15 Al1 O12 94.21(19) 3_655 . ?
 O21 Al1 Pb2 41.90(13) 3_655 3_655 ?
 O12 Al1 Pb2 145.70(14) . 3_655 ?
 O12 Al1 O21 172.4(2) . 3_655 ?
 O13 Al1 Pb2 46.95(14) . 3_655 ?
 O13 Al1 O15 117.5(2) . 3_655 ?
 O13 Al1 O21 88.8(2) . 3_655 ?
 O13 Al1 O12 98.8(2) . . ?
 O13 Al1 O14 117.3(2) . . ?
 O14 Al1 Pb2 102.46(15) . 3_655 ?
 O14 Al1 O15 122.2(2) . 3_655 ?
 O14 Al1 O21 82.6(2) . 3_655 ?
 O14 Al1 O12 94.54(19) . . ?
 Al4 Al6 Al1 156.38(9) 4_565 4_565 ?
 O21 Al6 Al1 42.48(13) . 4_565 ?
 O21 Al6 Al4 132.18(16) . 4_565 ?
 O22 Al6 Al1 125.76(17) . 4_565 ?
 O22 Al6 Al4 40.87(15) . 4_565 ?
 O22 Al6 O21 91.3(2) . . ?
 O16 Al6 Al1 136.14(17) 4_565 4_565 ?
 O16 Al6 Al4 42.89(16) 4_565 4_565 ?
 O16 Al6 O21 169.0(2) 4_565 . ?
 O16 Al6 O22 83.0(2) 4_565 . ?
 O16 Al6 O14 96.8(2) 4_565 4_565 ?
 O23 Al6 Al1 94.59(17) . 4_565 ?
 O23 Al6 Al4 108.58(17) . 4_565 ?
 O23 Al6 O21 86.6(2) . . ?
 O23 Al6 O22 112.2(2) . . ?
 O23 Al6 O16 104.3(2) . 4_565 ?
 O23 Al6 O14 109.9(2) . 4_565 ?
 O14 Al6 Al1 39.38(13) 4_565 4_565 ?
 O14 Al6 Al4 129.97(16) 4_565 4_565 ?
 O14 Al6 O21 80.91(19) 4_565 . ?
 O14 Al6 O22 136.6(2) 4_565 . ?
 O15 Al5 Al1 39.42(13) . 4_565 ?
 O15 Al5 O21 80.59(19) . . ?
 O15 Al5 O20 137.7(2) . . ?
 O21 Al5 Al1 42.11(14) . 4_565 ?
 O16 Al5 Al1 136.22(16) . 4_565 ?
 O16 Al5 O15 96.8(2) . . ?
 O16 Al5 O21 169.2(2) . . ?
 O16 Al5 O20 82.9(2) . . ?
 O20 Al5 Al1 126.48(17) . 4_565 ?
 O20 Al5 O21 91.9(2) . . ?
 O19 Al5 Al1 95.20(17) . 4_565 ?
 O19 Al5 O15 110.5(2) . . ?
 O19 Al5 O21 86.9(2) . . ?
 O19 Al5 O16 103.8(2) . . ?
 O19 Al5 O20 110.6(2) . . ?
 O22 Al7 O26 109.8(2) . . ?
 O22 Al7 O20 112.9(2) . . ?
 O22 Al7 O25 107.4(2) . . ?
 O20 Al7 O26 109.5(2) . . ?
 O20 Al7 O25 113.4(3) . . ?
 O25 Al7 O26 103.5(2) . . ?
 O22 Al4 O16 82.6(2) 3_655 . ?
 O22 Al4 O17 116.6(2) 3_655 . ?
 O22 Al4 O27 93.8(2) 3_655 3_655 ?
 O17 Al4 O16 94.7(2) . . ?
 O17 Al4 O27 92.8(2) . 3_655 ?
 O20 Al4 O22 121.8(2) . 3_655 ?
 O20 Al4 O16 82.8(2) . . ?
 O20 Al4 O17 120.5(2) . . ?
 O20 Al4 O27 93.6(2) . 3_655 ?
 O27 Al4 O16 172.5(2) 3_655 . ?
 O26 Al8 O28 82.0(2) 4_565 . ?
 O26 Al8 O28 81.6(2) . . ?
 O26 Al8 O26 121.3(3) 4_565 . ?
 O26 Al8 O27 94.5(2) 4_565 . ?
 O26 Al8 O27 95.8(2) . . ?
 O26 Al8 O29 117.6(3) 4_565 . ?
 O27 Al8 O28 173.6(3) . . ?
 O29 Al8 O28 85.1(3) . . ?
 O29 Al8 O26 116.6(3) . . ?
 O29 Al8 O27 101.3(2) . . ?
 O3 S2 O4 119.4(5) . . ?
 O3 S2 C43 106.7(4) . . ?
 O3 S2 N2 111.0(5) . . ?
 O4 S2 C43 106.8(4) . . ?
 O4 S2 N2 105.4(5) . . ?
 N2 S2 C43 107.0(4) . . ?
 O2 S1 O1 118.6(5) . . ?
 O2 S1 C20 108.2(4) . . ?
 O2 S1 N1 109.3(5) . . ?
 O1 S1 C20 105.7(4) . . ?
 O1 S1 N1 107.0(5) . . ?
 N1 S1 C20 107.7(4) . . ?
 Al3 O15 Al1 128.4(2) . 4_565 ?
 Al3 O15 Al5 130.8(2) . . ?
 Al1 O15 Al5 100.7(2) 4_565 . ?
 Al2 O10 Pb1 101.7(2) 3_655 . ?
 Al2 O10 Pb1 101.7(2) . . ?
 Al2 O10 Pb1 101.7(2) 2_665 . ?
 Al2 O10 Pb1 101.7(2) 4_565 . ?
 Al2 O10 Al2 87.65(9) . 3_655 ?
 Al2 O10 Al2 156.6(4) 3_655 4_565 ?
 Al2 O10 Al2 87.66(9) 2_665 3_655 ?
 Al2 O10 Al2 87.65(9) . 4_565 ?
 Al2 O10 Al2 87.65(9) 2_665 4_565 ?
 Al2 O10 Al2 156.6(4) 2_665 . ?
 O10 O10 Pb1 0(10) 3_655 . ?
 O10 O10 Pb1 0(10) 4_565 . ?
 O10 O10 Pb1 0(10) 2_665 . ?
 O10 O10 Al2 0(10) 2_665 4_565 ?
 O10 O10 Al2 0(7) 2_665 2_665 ?
 O10 O10 Al2 0(7) 3_655 2_665 ?
 O10 O10 Al2 0(10) 4_565 . ?
 O10 O10 Al2 0(10) 4_565 3_655 ?
 O10 O10 Al2 0(10) 3_655 4_565 ?
 O10 O10 Al2 0(10) 3_655 . ?
 O10 O10 Al2 0(10) 2_665 3_655 ?
 O10 O10 Al2 0(10) 2_665 . ?
 O10 O10 Al2 0(7) 4_565 2_665 ?
 O10 O10 Al2 0(10) 4_565 4_565 ?
 O10 O10 Al2 0(10) 3_655 3_655 ?
 O10 O10 O10 0(10) 4_565 3_655 ?
 O10 O10 O10 0(10) 3_655 2_665 ?
 O10 O10 O10 0(10) 4_565 2_665 ?
 Al1 O21 Pb2 103.95(19) 4_565 . ?
 Al1 O21 Al6 94.5(2) 4_565 . ?
 Al1 O21 Al5 95.3(2) 4_565 . ?
 Al6 O21 Pb2 106.07(19) . . ?
 Al5 O21 Pb2 105.5(2) . . ?
 Al5 O21 Al6 143.5(3) . . ?
 C26 O8 Al3 128.1(4) . . ?
 Al2 O11 Al2 104.1(2) . 4_565 ?
 Al3 O11 Al2 128.6(2) . . ?
 Al3 O11 Al2 127.1(2) . 4_565 ?
 Al2 O12 Al1 128.4(2) . . ?
 Al2 O12 H12 114.0 . . ?
 Al1 O12 H12 104.9 . . ?
 Al7 O22 Al6 133.8(3) . . ?
 Al7 O22 Al4 129.0(3) . 4_565 ?
 Al4 O22 Al6 97.2(2) 4_565 . ?
 Al2 O9 Pb1 104.39(18) . . ?
 C28 O9 Pb1 126.7(4) . . ?
 C28 O9 Al2 127.8(4) . . ?
 Al1 O13 Pb2 100.67(19) . 3_655 ?
 C31 O13 Pb2 127.3(4) . 3_655 ?
 C31 O13 Al1 131.0(4) . . ?
 Al6 O16 Al5 139.3(2) 3_655 . ?
 Al6 O16 Al4 95.6(2) 3_655 . ?
 Al5 O16 Al4 95.5(2) . . ?
 C49 O17 Al4 133.5(5) . . ?
 Al8 O28 Pb3 103.0(2) . . ?
 Al8 O28 Pb3 103.0(2) 2_665 . ?
 Al8 O28 Pb3 103.0(2) 4_565 . ?
 Al8 O28 Pb3 103.0(2) 3_655 . ?
 Al8 O28 Al8 153.9(5) 4_565 3_655 ?
 Al8 O28 Al8 87.08(11) 2_665 4_565 ?
 Al8 O28 Al8 87.09(11) 2_665 3_655 ?
 Al8 O28 Al8 153.9(5) . 2_665 ?
 Al8 O28 Al8 87.09(11) . 4_565 ?
 Al8 O28 Al8 87.09(11) . 3_655 ?
 Al6 O23 Pb2 102.1(2) . . ?
 C51 O23 Pb2 128.0(4) . . ?
 C51 O23 Al6 129.0(5) . . ?
 Al3 O14 Al1 129.3(3) . . ?
 Al3 O14 Al6 130.6(2) . 3_655 ?
 Al1 O14 Al6 100.1(2) . 3_655 ?
 Al7 O26 Al8 126.5(3) . . ?
 Al8 O26 Al7 128.4(3) 3_655 . ?
 Al8 O26 Al8 104.2(3) 3_655 . ?
 Al7 O20 Al5 133.2(3) . . ?
 Al7 O20 Al4 129.0(3) . . ?
 Al4 O20 Al5 97.7(2) . . ?
 N3 S3 C56 105.4(5) . . ?
 O5 S3 C56 100.6(8) . . ?
 O5 S3 N3 99.2(9) . . ?
 O5 S3 O6 129.9(11) . . ?
 O6 S3 C56 108.2(9) . . ?
 O6 S3 N3 111.0(11) . . ?
 Al4 O27 H27 114.6 4_565 . ?
 Al8 O27 Al4 130.8(3) . 4_565 ?
 Al8 O27 H27 114.6 . . ?
 Al5 O19 Pb2 102.1(2) . . ?
 C34 O19 Pb2 128.7(4) . . ?
 C34 O19 Al5 129.1(5) . . ?
 C68 O25 Al7 126.0(5) . . ?
 C68 O24 Pb2 158.5(5) . . ?
 Al8 O29 Pb3 104.8(2) . . ?
 C66 O29 Pb3 123.6(6) . . ?
 C66 O29 Al8 128.9(6) . . ?
 O8 C26 C23 115.0(6) . . ?
 O7 C26 O8 125.2(6) . . ?
 O7 C26 C23 119.8(6) . . ?
 O13 C31 H31 109.9 . . ?
 O13 C31 C32 109.3(7) . . ?
 O13 C31 C30 107.1(7) . . ?
 C32 C31 H31 109.9 . . ?
 C30 C31 H31 109.9 . . ?
 C30 C31 C32 110.7(8) . . ?
 O25 C68 C53 113.0(7) . . ?
 O24 C68 O25 124.4(7) . . ?
 O24 C68 C53 122.5(7) . . ?
 O23 C51 H51 106.9 . . ?
 O23 C51 C52 110.2(7) . . ?
 O23 C51 C50 111.2(7) . . ?
 C52 C51 H51 106.9 . . ?
 C50 C51 H51 106.9 . . ?
 C50 C51 C52 114.2(9) . . ?
 O9 C28 H28 108.3 . . ?
 O9 C28 C27 110.6(6) . . ?
 O9 C28 C29 108.7(7) . . ?
 C27 C28 H28 108.3 . . ?
 C29 C28 H28 108.3 . . ?
 C29 C28 C27 112.6(7) . . ?
 C22 C23 C26 117.7(4) . . ?
 C22 C23 C24 120.0 . . ?
 C24 C23 C26 122.2(4) . . ?
 C23 C22 H22 120.0 . . ?
 C21 C22 C23 120.0 . . ?
 C21 C22 H22 120.0 . . ?
 C22 C21 H21 120.0 . . ?
 C20 C21 C22 120.0 . . ?
 C20 C21 H21 120.0 . . ?
 C21 C20 S1 120.4(3) . . ?
 C21 C20 C25 120.0 . . ?
 C25 C20 S1 119.6(3) . . ?
 C20 C25 H25 120.0 . . ?
 C20 C25 C24 120.0 . . ?
 C24 C25 H25 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 120.0 . . ?
 C25 C24 H24 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C47 C46 C49 119.2(5) . . ?
 C45 C46 C49 120.8(5) . . ?
 C46 C47 H47 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C47 C48 C43 120.0 . . ?
 C43 C48 H48 120.0 . . ?
 C48 C43 S2 119.4(4) . . ?
 C44 C43 S2 120.5(4) . . ?
 C44 C43 C48 120.0 . . ?
 C43 C44 H44 120.0 . . ?
 C45 C44 C43 120.0 . . ?
 C45 C44 H44 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C44 C45 C46 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 O19 C34 H34 108.4 . . ?
 O19 C34 C33 108.9(7) . . ?
 O19 C34 C35 107.0(7) . . ?
 C33 C34 H34 108.4 . . ?
 C33 C34 C35 115.6(11) . . ?
 C35 C34 H34 108.4 . . ?
 C28 C27 H27A 109.5 . . ?
 C28 C27 H27B 109.5 . . ?
 C28 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 O17 C49 C46 117.4(7) . . ?
 O18 C49 O17 124.1(7) . . ?
 O18 C49 C46 118.4(7) . . ?
 C19 N1 S1 118.4(10) . . ?
 C16 N1 S1 121.2(9) . . ?
 C16 N1 C19 116.0(12) . . ?
 C58 C53 C68 121.5(6) . . ?
 C58 C53 C54 120.0 . . ?
 C54 C53 C68 118.5(6) . . ?
 C53 C58 H58 120.0 . . ?
 C57 C58 C53 120.0 . . ?
 C57 C58 H58 120.0 . . ?
 C58 C57 H57 120.0 . . ?
 C58 C57 C56 120.0 . . ?
 C56 C57 H57 120.0 . . ?
 C57 C56 S3 118.3(7) . . ?
 C55 C56 S3 121.7(7) . . ?
 C55 C56 C57 120.0 . . ?
 C56 C55 H55 120.0 . . ?
 C56 C55 C54 120.0 . . ?
 C54 C55 H55 120.0 . . ?
 C53 C54 H54 120.0 . . ?
 C55 C54 C53 120.0 . . ?
 C55 C54 H54 120.0 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C38 N2 S2 111.5(10) . . ?
 C39 N2 S2 120.6(11) . . ?
 C39 N2 C38 121.2(13) . . ?
 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 . . ?
 C59 N3 S3 113.4(12) . . ?
 C59 N3 C62 121.5(16) . . ?
 C62 N3 S3 114.2(13) . . ?
 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 . . ?
 O29 C66 H66 108.4 . . ?
 O29 C66 C65 110.0(9) . . ?
 O29 C66 C67 109.8(10) . . ?
 C65 C66 H66 108.4 . . ?
 C65 C66 C67 111.7(11) . . ?
 C67 C66 H66 108.4 . . ?
 N3 C59 H59A 110.4 . . ?
 N3 C59 H59B 110.4 . . ?
 N3 C59 C60 106.6(14) . . ?
 H59A C59 H59B 108.6 . . ?
 C60 C59 H59A 110.4 . . ?
 C60 C59 H59B 110.4 . . ?
 C34 C33 H33A 109.5 . . ?
 C34 C33 H33B 109.5 . . ?
 C34 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 N2 C38 H38A 107.3 . . ?
 N2 C38 H38B 107.3 . . ?
 N2 C38 C37 120.1(13) . . ?
 H38A C38 H38B 106.9 . . ?
 C37 C38 H38A 107.3 . . ?
 C37 C38 H38B 107.3 . . ?
 C66 C65 H65A 109.5 . . ?
 C66 C65 H65B 109.5 . . ?
 C66 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C31 C30 H30A 109.5 . . ?
 C31 C30 H30B 109.5 . . ?
 C31 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 N1 C19 H19A 109.5 . . ?
 N1 C19 H19B 109.5 . . ?
 N1 C19 C18 110.6(15) . . ?
 H19A C19 H19B 108.1 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 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 . . ?
 C66 C67 H67A 109.5 . . ?
 C66 C67 H67B 109.5 . . ?
 C66 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 N1 C16 H16A 109.2 . . ?
 N1 C16 H16B 109.2 . . ?
 H16A C16 H16B 107.9 . . ?
 C15 C16 N1 111.9(10) . . ?
 C15 C16 H16A 109.2 . . ?
 C15 C16 H16B 109.2 . . ?
 N2 C39 H39A 109.7 . . ?
 N2 C39 H39B 109.7 . . ?
 N2 C39 C40 109.8(14) . . ?
 H39A C39 H39B 108.2 . . ?
 C40 C39 H39A 109.7 . . ?
 C40 C39 H39B 109.7 . . ?
 C16 C15 H15A 110.2 . . ?
 C16 C15 H15B 110.2 . . ?
 C16 C15 C14 107.5(11) . . ?
 H15A C15 H15B 108.5 . . ?
 C14 C15 H15A 110.2 . . ?
 C14 C15 H15B 110.2 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 H18A C18 H18B 108.1 . . ?
 C17 C18 C19 110.7(18) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 N3 C62 H62A 108.8 . . ?
 N3 C62 H62B 108.8 . . ?
 N3 C62 C63 113.6(17) . . ?
 H62A C62 H62B 107.7 . . ?
 C63 C62 H62A 108.8 . . ?
 C63 C62 H62B 108.8 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C37 C36 H36A 109.5 . . ?
 C37 C36 H36B 109.5 . . ?
 C37 C36 H36C 109.5 . . ?
 C39 C40 H40A 111.7 . . ?
 C39 C40 H40B 111.7 . . ?
 C39 C40 H40C 110.6 . . ?
 C39 C40 H40D 110.6 . . ?
 H40A C40 H40B 109.5 . . ?
 H40C C40 H40D 108.8 . . ?
 C41 C40 C39 100(2) . . ?
 C41 C40 H40A 111.7 . . ?
 C41 C40 H40B 111.7 . . ?
 C42 C40 C39 106(2) . . ?
 C42 C40 H40C 110.6 . . ?
 C42 C40 H40D 110.6 . . ?
 C13 N5 C9 120.0 . . ?
 N5 C13 H13 120.0 . . ?
 C12 C13 N5 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C13 C12 H12A 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C11 C12 H12A 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C12 C11 C8 116.0(16) . . ?
 C10 C11 C8 121.9(16) . . ?
 C11 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 N5 C9 H9 120.0 . . ?
 C10 C9 N5 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C59 C60 H60A 112.1 . . ?
 C59 C60 H60B 112.1 . . ?
 C59 C60 C61 98.1(15) . . ?
 H60A C60 H60B 109.8 . . ?
 C61 C60 H60A 112.1 . . ?
 C61 C60 H60B 112.1 . . ?
 C15 C14 H14A 109.5 . . ?
 C15 C14 H14B 109.5 . . ?
 C15 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C38 C37 H37A 108.1 . . ?
 C38 C37 H37B 108.1 . . ?
 C36 C37 C38 116.7(14) . . ?
 C36 C37 H37A 108.1 . . ?
 C36 C37 H37B 108.1 . . ?
 H37A C37 H37B 107.3 . . ?
 C60 C61 H61A 109.5 . . ?
 C60 C61 H61B 109.5 . . ?
 C60 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C18 C17 H17A 109.5 . . ?
 C18 C17 H17B 109.5 . . ?
 C18 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 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 . . ?
 C40 C42 H42A 117.4 . . ?
 C40 C42 H42B 96.9 . . ?
 C40 C42 H42C 113.3 . . ?
 H42A C42 H42B 109.4 . . ?
 H42A C42 H42C 109.4 . . ?
 H42B C42 H42C 109.5 . . ?
 C11 C8 H8A 109.2 . . ?
 C11 C8 H8B 109.2 . . ?
 C11 C8 C7 112.0(18) . . ?
 H8A C8 H8B 107.9 . . ?
 C7 C8 H8A 109.2 . . ?
 C7 C8 H8B 109.2 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C63 C64 H64A 109.5 . . ?
 C63 C64 H64B 109.5 . . ?
 C63 C64 H64C 109.5 . . ?
 C62 C63 H63A 111.1 . . ?
 C62 C63 H63B 111.1 . . ?
 C64 C63 C62 103.3(17) . . ?
 C64 C63 H63A 111.1 . . ?
 C64 C63 H63B 111.1 . . ?
 H63A C63 H63B 109.1 . . ?
 C2 C1 H1 120.0 . . ?
 C2 C1 N4 120.0 . . ?
 N4 C1 H1 120.0 . . ?
 C1 C2 H2 120.0 . . ?
 C3 C2 C1 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C2 C3 C6 124.3(16) . 8_766 ?
 C4 C3 C2 120.0 . . ?
 C4 C3 C6 115.6(16) . 8_766 ?
 C3 C4 H4 120.0 . . ?
 C3 C4 C5 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 C4 C5 H5 120.0 . . ?
 N4 C5 C4 120.0 . . ?
 N4 C5 H5 120.0 . . ?
 C5 N4 C1 120.0 . . ?
 C3 C6 H6A 104.9 7_576 . ?
 C3 C6 H6B 104.9 7_576 . ?
 H6A C6 H6B 105.8 . . ?
 C7 C6 C3 130(6) . 7_576 ?
 C7 C6 H6A 104.9 . . ?
 C7 C6 H6B 104.9 . . ?
 C8 C7 H7A 111.5 . . ?
 C8 C7 H7B 111.5 . . ?
 C6 C7 C8 101.5(19) . . ?
 C6 C7 H7A 111.5 . . ?
 C6 C7 H7B 111.5 . . ?
 H7A C7 H7B 109.3 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 O9 C28 C27 95.3(7) . . . . ?
 Pb1 O9 C28 C29 -28.9(9) . . . . ?
 Pb2 Al1 O12 Al2 179.21(13) 3_655 . . . ?
 Pb2 Al1 O13 C31 -168.5(6) 3_655 . . . ?
 Pb2 Al1 O14 Al3 152.6(3) 3_655 . . . ?
 Pb2 Al1 O14 Al6 -26.22(19) 3_655 . . 3_655 ?
 Pb2 O13 C31 C32 65.1(8) 3_655 . . . ?
 Pb2 O13 C31 C30 -54.8(9) 3_655 . . . ?
 Pb2 O23 C51 C52 111.3(8) . . . . ?
 Pb2 O23 C51 C50 -16.4(11) . . . . ?
 Pb2 O19 C34 C33 -70.2(10) . . . . ?
 Pb2 O19 C34 C35 55.4(9) . . . . ?
 Pb2 O24 C68 O25 47(2) . . . . ?
 Pb2 O24 C68 C53 -130.7(13) . . . . ?
 Pb3 O29 C66 C65 34.1(13) . . . . ?
 Pb3 O29 C66 C67 -89.3(10) . . . . ?
 Al2 O9 C28 C27 -70.4(8) . . . . ?
 Al2 O9 C28 C29 165.5(6) . . . . ?
 Al3 O8 C26 O7 -7.3(10) . . . . ?
 Al3 O8 C26 C23 172.0(4) . . . . ?
 Al1 Al6 O22 Al7 28.4(4) 4_565 . . . ?
 Al1 Al6 O22 Al4 -153.28(14) 4_565 . . 4_565 ?
 Al1 Al6 O23 Pb2 -46.50(16) 4_565 . . . ?
 Al1 Al6 O23 C51 144.2(6) 4_565 . . . ?
 Al1 Al5 O15 Al3 177.8(4) 4_565 . . . ?
 Al1 Al5 O16 Al6 -40.0(6) 4_565 . . 3_655 ?
 Al1 Al5 O16 Al4 -145.22(16) 4_565 . . . ?
 Al1 Al5 O20 Al7 -24.7(4) 4_565 . . . ?
 Al1 Al5 O20 Al4 152.53(14) 4_565 . . . ?
 Al1 Al5 O19 Pb2 45.72(16) 4_565 . . . ?
 Al1 Al5 O19 C34 -136.4(6) 4_565 . . . ?
 Al1 O13 C31 C32 -129.2(6) . . . . ?
 Al1 O13 C31 C30 110.9(8) . . . . ?
 Al6 O23 C51 C52 -82.0(9) . . . . ?
 Al6 O23 C51 C50 150.4(7) . . . . ?
 Al5 O19 C34 C33 112.5(9) . . . . ?
 Al5 O19 C34 C35 -121.9(8) . . . . ?
 Al7 O25 C68 O24 -25.2(11) . . . . ?
 Al7 O25 C68 C53 153.0(5) . . . . ?
 Al4 Al6 O22 Al7 -178.3(5) 4_565 . . . ?
 Al4 Al6 O23 Pb2 128.84(13) 4_565 . . . ?
 Al4 Al6 O23 C51 -40.5(6) 4_565 . . . ?
 Al4 O17 C49 C46 167.9(5) . . . . ?
 Al4 O17 C49 O18 -9.0(16) . . . . ?
 Al8 O29 C66 C65 -167.2(8) . . . . ?
 Al8 O29 C66 C67 69.4(13) . . . . ?
 S2 C43 C44 C45 177.0(4) . . . . ?
 S2 N2 C38 C37 97.7(16) . . . . ?
 S2 N2 C39 C40 -138.1(14) . . . . ?
 S1 C20 C25 C24 -178.2(5) . . . . ?
 S1 N1 C19 C18 -112.8(16) . . . . ?
 S1 N1 C16 C15 109.8(12) . . . . ?
 O15 Al3 O8 C26 -58.6(6) . . . . ?
 O15 Al3 O11 Al2 32.6(3) . . . 4_565 ?
 O15 Al3 O11 Al2 -154.0(3) . . . . ?
 O15 Al3 O14 Al1 155.4(3) . . . . ?
 O15 Al3 O14 Al6 -26.2(4) . . . 3_655 ?
 O15 Al1 O12 Al2 62.0(3) 3_655 . . . ?
 O15 Al1 O13 Pb2 -79.4(2) 3_655 . . 3_655 ?
 O15 Al1 O13 C31 112.2(6) 3_655 . . . ?
 O15 Al1 O14 Al3 -95.3(3) 3_655 . . . ?
 O15 Al1 O14 Al6 85.9(3) 3_655 . . 3_655 ?
 O15 Al5 O16 Al6 -39.9(5) . . . 3_655 ?
 O15 Al5 O16 Al4 -145.14(19) . . . . ?
 O15 Al5 O20 Al7 -76.7(5) . . . . ?
 O15 Al5 O20 Al4 100.5(3) . . . . ?
 O15 Al5 O19 Pb2 83.2(2) . . . . ?
 O15 Al5 O19 C34 -99.0(6) . . . . ?
 O10 Al2 O11 Al2 -17.7(3) 2_665 . . 4_565 ?
 O10 Al2 O11 Al2 -17.7(3) . . . 4_565 ?
 O10 Al2 O11 Al2 -17.7(3) 3_655 . . 4_565 ?
 O10 Al2 O11 Al2 -17.7(3) 4_565 . . 4_565 ?
 O10 Al2 O11 Al3 167.7(3) 3_655 . . . ?
 O10 Al2 O11 Al3 167.7(3) 4_565 . . . ?
 O10 Al2 O11 Al3 167.7(3) . . . . ?
 O10 Al2 O11 Al3 167.7(3) 2_665 . . . ?
 O10 Al2 O9 Pb1 -0.59(14) 3_655 . . . ?
 O10 Al2 O9 Pb1 -0.59(14) . . . . ?
 O10 Al2 O9 Pb1 -0.59(14) 2_665 . . . ?
 O10 Al2 O9 Pb1 -0.59(14) 4_565 . . . ?
 O10 Al2 O9 C28 167.5(5) 2_665 . . . ?
 O10 Al2 O9 C28 167.5(5) 3_655 . . . ?
 O10 Al2 O9 C28 167.5(5) 4_565 . . . ?
 O10 Al2 O9 C28 167.5(5) . . . . ?
 O21 Al1 O13 Pb2 0.40(19) 3_655 . . 3_655 ?
 O21 Al1 O13 C31 -168.1(6) 3_655 . . . ?
 O21 Al1 O14 Al3 -170.3(3) 3_655 . . . ?
 O21 Al1 O14 Al6 10.9(2) 3_655 . . 3_655 ?
 O21 Al6 O22 Al7 1.7(4) . . . . ?
 O21 Al6 O22 Al4 179.9(2) . . . 4_565 ?
 O21 Al6 O23 Pb2 -4.75(19) . . . . ?
 O21 Al6 O23 C51 -174.1(6) . . . . ?
 O21 Al5 O15 Al3 -171.5(3) . . . . ?
 O21 Al5 O15 Al1 10.7(2) . . . 4_565 ?
 O21 Al5 O16 Al6 35.4(14) . . . 3_655 ?
 O21 Al5 O16 Al4 -69.8(12) . . . . ?
 O21 Al5 O20 Al7 1.4(4) . . . . ?
 O21 Al5 O20 Al4 178.6(2) . . . . ?
 O21 Al5 O19 Pb2 4.39(19) . . . . ?
 O21 Al5 O19 C34 -177.7(6) . . . . ?
 O8 Al3 O15 Al1 86.1(3) . . . 4_565 ?
 O8 Al3 O15 Al5 -91.1(3) . . . . ?
 O8 Al3 O11 Al2 84.6(3) . . . . ?
 O8 Al3 O11 Al2 -88.8(3) . . . 4_565 ?
 O8 Al3 O14 Al1 -84.7(3) . . . . ?
 O8 Al3 O14 Al6 93.7(3) . . . 3_655 ?
 O8 C26 C23 C22 -171.0(5) . . . . ?
 O8 C26 C23 C24 11.5(8) . . . . ?
 O11 Al2 O11 Al2 -91.6(3) 3_655 . . 4_565 ?
 O11 Al2 O11 Al3 93.8(3) 3_655 . . . ?
 O11 Al2 O12 Al1 -63.6(3) 3_655 . . . ?
 O11 Al2 O12 Al1 62.0(3) . . . . ?
 O11 Al2 O9 Pb1 78.3(2) 3_655 . . . ?
 O11 Al2 O9 Pb1 -80.2(2) . . . . ?
 O11 Al2 O9 C28 -113.6(5) 3_655 . . . ?
 O11 Al2 O9 C28 87.9(6) . . . . ?
 O11 Al3 O15 Al1 -35.0(3) . . . 4_565 ?
 O11 Al3 O15 Al5 147.8(3) . . . . ?
 O11 Al3 O8 C26 62.8(6) . . . . ?
 O11 Al3 O14 Al1 33.7(4) . . . . ?
 O11 Al3 O14 Al6 -147.8(3) . . . 3_655 ?
 O12 Al2 O11 Al2 168.76(19) . . . 4_565 ?
 O12 Al2 O11 Al3 -5.8(3) . . . . ?
 O12 Al2 O9 Pb1 179.13(18) . . . . ?
 O12 Al2 O9 C28 -12.7(6) . . . . ?
 O12 Al1 O13 Pb2 -178.83(17) . . . 3_655 ?
 O12 Al1 O13 C31 12.7(6) . . . . ?
 O12 Al1 O14 Al3 2.5(3) . . . . ?
 O12 Al1 O14 Al6 -176.2(2) . . . 3_655 ?
 O22 Al6 O23 Pb2 85.3(2) . . . . ?
 O22 Al6 O23 C51 -84.1(6) . . . . ?
 O22 Al7 O26 Al8 157.7(3) . . . 3_655 ?
 O22 Al7 O26 Al8 -34.7(4) . . . . ?
 O22 Al7 O20 Al5 21.8(4) . . . . ?
 O22 Al7 O20 Al4 -154.7(3) . . . . ?
 O22 Al7 O25 C68 -53.6(7) . . . . ?
 O22 Al4 O16 Al6 -9.3(2) 3_655 . . 3_655 ?
 O22 Al4 O16 Al5 131.4(2) 3_655 . . . ?
 O22 Al4 O17 C49 -88.5(8) 3_655 . . . ?
 O22 Al4 O20 Al5 -84.6(3) 3_655 . . . ?
 O22 Al4 O20 Al7 92.8(4) 3_655 . . . ?
 O9 Al2 O11 Al2 64.8(3) . . . 4_565 ?
 O9 Al2 O11 Al3 -109.8(3) . . . . ?
 O9 Al2 O12 Al1 178.7(3) . . . . ?
 O13 Al1 O12 Al2 -179.3(3) . . . . ?
 O13 Al1 O14 Al3 104.8(3) . . . . ?
 O13 Al1 O14 Al6 -74.0(3) . . . 3_655 ?
 O16 Al6 O22 Al7 172.2(4) 4_565 . . . ?
 O16 Al6 O22 Al4 -9.5(2) 4_565 . . 4_565 ?
 O16 Al6 O23 Pb2 173.43(19) 4_565 . . . ?
 O16 Al6 O23 C51 4.1(6) 4_565 . . . ?
 O16 Al5 O15 Al3 -2.1(4) . . . . ?
 O16 Al5 O15 Al1 -179.9(2) . . . 4_565 ?
 O16 Al5 O20 Al7 -169.1(4) . . . . ?
 O16 Al5 O20 Al4 8.1(2) . . . . ?
 O16 Al5 O19 Pb2 -174.04(19) . . . . ?
 O16 Al5 O19 C34 3.8(6) . . . . ?
 O16 Al4 O17 C49 -172.6(8) . . . . ?
 O16 Al4 O20 Al5 -7.9(2) . . . . ?
 O16 Al4 O20 Al7 169.4(3) . . . . ?
 O17 Al4 O16 Al6 107.0(2) . . . 3_655 ?
 O17 Al4 O16 Al5 -112.3(2) . . . . ?
 O17 Al4 O20 Al5 83.3(3) . . . . ?
 O17 Al4 O20 Al7 -99.4(4) . . . . ?
 O28 Al8 O26 Al7 171.4(4) . . . . ?
 O28 Al8 O26 Al8 -18.5(3) . . . 3_655 ?
 O28 Al8 O29 Pb3 -0.36(19) . . . . ?
 O28 Al8 O29 C66 -162.1(8) . . . . ?
 O23 Al6 O22 Al7 -85.2(4) . . . . ?
 O23 Al6 O22 Al4 93.1(3) . . . 4_565 ?
 O14 Al3 O15 Al1 -156.0(3) . . . 4_565 ?
 O14 Al3 O15 Al5 26.8(4) . . . . ?
 O14 Al3 O8 C26 -179.2(5) . . . . ?
 O14 Al3 O11 Al2 -31.9(3) . . . . ?
 O14 Al3 O11 Al2 154.7(3) . . . 4_565 ?
 O14 Al1 O12 Al2 -60.8(3) . . . . ?
 O14 Al1 O13 Pb2 81.4(2) . . . 3_655 ?
 O14 Al1 O13 C31 -87.0(6) . . . . ?
 O14 Al6 O22 Al7 79.8(5) 4_565 . . . ?
 O14 Al6 O22 Al4 -101.9(3) 4_565 . . 4_565 ?
 O14 Al6 O23 Pb2 -83.8(2) 4_565 . . . ?
 O14 Al6 O23 C51 106.9(6) 4_565 . . . ?
 O26 Al7 O22 Al6 -146.4(3) . . . . ?
 O26 Al7 O22 Al4 35.8(4) . . . 4_565 ?
 O26 Al7 O20 Al5 144.4(3) . . . . ?
 O26 Al7 O20 Al4 -32.0(4) . . . . ?
 O26 Al7 O25 C68 -169.7(6) . . . . ?
 O26 Al8 O26 Al7 96.2(4) 4_565 . . . ?
 O26 Al8 O26 Al8 -93.8(3) 4_565 . . 3_655 ?
 O26 Al8 O27 Al4 -61.6(4) 4_565 . . 4_565 ?
 O26 Al8 O27 Al4 60.5(4) . . . 4_565 ?
 O26 Al8 O29 Pb3 77.9(3) 4_565 . . . ?
 O26 Al8 O29 Pb3 -78.4(3) . . . . ?
 O26 Al8 O29 C66 -83.8(8) 4_565 . . . ?
 O26 Al8 O29 C66 119.8(8) . . . . ?
 O20 Al5 O15 Al3 -89.1(4) . . . . ?
 O20 Al5 O15 Al1 93.1(3) . . . 4_565 ?
 O20 Al5 O16 Al6 97.4(4) . . . 3_655 ?
 O20 Al5 O16 Al4 -7.8(2) . . . . ?
 O20 Al5 O19 Pb2 -86.5(2) . . . . ?
 O20 Al5 O19 C34 91.4(6) . . . . ?
 O20 Al7 O22 Al6 -24.0(4) . . . . ?
 O20 Al7 O22 Al4 158.2(3) . . . 4_565 ?
 O20 Al7 O26 Al8 33.2(4) . . . 3_655 ?
 O20 Al7 O26 Al8 -159.1(3) . . . . ?
 O20 Al7 O25 C68 71.8(7) . . . . ?
 O20 Al4 O16 Al6 -132.8(2) . . . 3_655 ?
 O20 Al4 O16 Al5 7.9(2) . . . . ?
 O20 Al4 O17 C49 103.1(8) . . . . ?
 O7 C26 C23 C22 8.4(9) . . . . ?
 O7 C26 C23 C24 -169.1(6) . . . . ?
 S3 C56 C55 C54 -177.0(6) . . . . ?
 S3 N3 C59 C60 113.6(14) . . . . ?
 S3 N3 C62 C63 -132.6(18) . . . . ?
 O27 Al4 O17 C49 7.2(8) 3_655 . . . ?
 O27 Al4 O20 Al5 178.7(2) 3_655 . . . ?
 O27 Al4 O20 Al7 -3.9(4) 3_655 . . . ?
 O27 Al8 O26 Al7 -2.7(4) . . . . ?
 O27 Al8 O26 Al8 167.4(2) . . . 3_655 ?
 O27 Al8 O29 Pb3 179.1(2) . . . . ?
 O27 Al8 O29 C66 17.3(9) . . . . ?
 O19 Al5 O15 Al3 105.3(3) . . . . ?
 O19 Al5 O15 Al1 -72.4(3) . . . 4_565 ?
 O19 Al5 O16 Al6 -153.0(4) . . . 3_655 ?
 O19 Al5 O16 Al4 101.8(2) . . . . ?
 O19 Al5 O20 Al7 88.8(4) . . . . ?
 O19 Al5 O20 Al4 -94.0(3) . . . . ?
 O25 Al7 O22 Al6 101.7(4) . . . . ?
 O25 Al7 O22 Al4 -76.1(4) . . . 4_565 ?
 O25 Al7 O26 Al8 79.7(4) . . . . ?
 O25 Al7 O26 Al8 -88.0(4) . . . 3_655 ?
 O25 Al7 O20 Al5 -100.6(4) . . . . ?
 O25 Al7 O20 Al4 83.0(4) . . . . ?
 O25 C68 C53 C58 -4.7(9) . . . . ?
 O25 C68 C53 C54 177.4(5) . . . . ?
 O24 C68 C53 C58 173.6(7) . . . . ?
 O24 C68 C53 C54 -4.3(10) . . . . ?
 O29 Al8 O26 Al7 -108.4(4) . . . . ?
 O29 Al8 O26 Al8 61.7(3) . . . 3_655 ?
 O29 Al8 O27 Al4 179.2(4) . . . 4_565 ?
 C26 C23 C22 C21 -177.6(6) . . . . ?
 C26 C23 C24 C25 177.4(6) . . . . ?
 O3 S2 C43 C48 -166.2(4) . . . . ?
 O3 S2 C43 C44 16.7(5) . . . . ?
 O3 S2 N2 C38 -40.2(10) . . . . ?
 O3 S2 N2 C39 168.3(11) . . . . ?
 O2 S1 C20 C21 151.6(5) . . . . ?
 O2 S1 C20 C25 -30.2(5) . . . . ?
 O2 S1 N1 C19 27.6(11) . . . . ?
 O2 S1 N1 C16 -177.0(7) . . . . ?
 O4 S2 C43 C48 -37.6(5) . . . . ?
 O4 S2 C43 C44 145.4(5) . . . . ?
 O4 S2 N2 C38 -170.7(8) . . . . ?
 O4 S2 N2 C39 37.7(12) . . . . ?
 C68 C53 C58 C57 -177.9(7) . . . . ?
 C68 C53 C54 C55 178.0(7) . . . . ?
 O1 S1 C20 C21 23.6(6) . . . . ?
 O1 S1 C20 C25 -158.2(5) . . . . ?
 O1 S1 N1 C19 157.1(10) . . . . ?
 O1 S1 N1 C16 -47.4(9) . . . . ?
 C23 C22 C21 C20 0.0 . . . . ?
 C22 C23 C24 C25 0.0 . . . . ?
 C22 C21 C20 S1 178.1(5) . . . . ?
 C22 C21 C20 C25 0.0 . . . . ?
 C21 C20 C25 C24 0.0 . . . . ?
 C20 S1 N1 C19 -89.7(11) . . . . ?
 C20 S1 N1 C16 65.8(9) . . . . ?
 C20 C25 C24 C23 0.0 . . . . ?
 C24 C23 C22 C21 0.0 . . . . ?
 C46 C47 C48 C43 0.0 . . . . ?
 C47 C46 C45 C44 0.0 . . . . ?
 C47 C46 C49 O17 -165.4(6) . . . . ?
 C47 C46 C49 O18 11.6(12) . . . . ?
 C47 C48 C43 S2 -177.0(4) . . . . ?
 C47 C48 C43 C44 0.0 . . . . ?
 C48 C43 C44 C45 0.0 . . . . ?
 C43 S2 N2 C38 75.8(9) . . . . ?
 C43 S2 N2 C39 -75.7(12) . . . . ?
 C43 C44 C45 C46 0.0 . . . . ?
 C45 C46 C47 C48 0.0 . . . . ?
 C45 C46 C49 O17 11.5(11) . . . . ?
 C45 C46 C49 O18 -171.5(8) . . . . ?
 C49 C46 C47 C48 177.0(7) . . . . ?
 C49 C46 C45 C44 -176.9(7) . . . . ?
 N1 S1 C20 C21 -90.4(6) . . . . ?
 N1 S1 C20 C25 87.8(6) . . . . ?
 N1 C19 C18 C17 177.3(17) . . . . ?
 N1 C16 C15 C14 -165.6(13) . . . . ?
 C53 C58 C57 C56 0.0 . . . . ?
 C58 C53 C54 C55 0.0 . . . . ?
 C58 C57 C56 S3 177.1(6) . . . . ?
 C58 C57 C56 C55 0.0 . . . . ?
 C57 C56 C55 C54 0.0 . . . . ?
 C56 S3 N3 C59 72.1(12) . . . . ?
 C56 S3 N3 C62 -72.8(15) . . . . ?
 C56 C55 C54 C53 0.0 . . . . ?
 C54 C53 C58 C57 0.0 . . . . ?
 N2 S2 C43 C48 74.9(5) . . . . ?
 N2 S2 C43 C44 -102.1(5) . . . . ?
 N2 C38 C37 C36 174.6(16) . . . . ?
 N2 C39 C40 C41 39(3) . . . . ?
 N2 C39 C40 C42 81(3) . . . . ?
 N3 S3 C56 C57 87.3(8) . . . . ?
 N3 S3 C56 C55 -95.6(8) . . . . ?
 N3 C59 C60 C61 177.2(17) . . . . ?
 N3 C62 C63 C64 -177(2) . . . . ?
 C59 N3 C62 C63 86(2) . . . . ?
 C38 N2 C39 C40 73(2) . . . . ?
 C19 N1 C16 C15 -94.1(15) . . . . ?
 C16 N1 C19 C18 90.5(17) . . . . ?
 C39 N2 C38 C37 -111.0(17) . . . . ?
 C62 N3 C59 C60 -104.3(18) . . . . ?
 N5 C13 C12 C11 0.0 . . . . ?
 C13 N5 C9 C10 0.0 . . . . ?
 C13 C12 C11 C10 0.0 . . . . ?
 C13 C12 C11 C8 -163.8(17) . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C11 C8 C7 75(2) . . . . ?
 C11 C10 C9 N5 0.0 . . . . ?
 C11 C8 C7 C6 173(2) . . . . ?
 C10 C11 C8 C7 -89(2) . . . . ?
 C9 N5 C13 C12 0.0 . . . . ?
 C8 C11 C10 C9 162.8(18) . . . . ?
 O5 S3 C56 C57 -169.9(7) . . . . ?
 O5 S3 C56 C55 7.2(9) . . . . ?
 O5 S3 N3 C59 -31.7(13) . . . . ?
 O5 S3 N3 C62 -176.6(14) . . . . ?
 O6 S3 C56 C57 -31.5(11) . . . . ?
 O6 S3 C56 C55 145.6(10) . . . . ?
 O6 S3 N3 C59 -171.0(12) . . . . ?
 O6 S3 N3 C62 44.1(16) . . . . ?
 C1 C2 C3 C4 0.0 . . . . ?
 C1 C2 C3 C6 178(2) . . . 8_766 ?
 C2 C1 N4 C5 0.0 . . . . ?
 C2 C3 C4 C5 0.0 . . . . ?
 C3 C4 C5 N4 0.0 . . . . ?
 C3 C6 C7 C8 67(11) 7_576 . . . ?
 C4 C5 N4 C1 0.0 . . . . ?
 N4 C1 C2 C3 0.0 . . . . ?
 C6 C3 C4 C5 -177.9(19) 8_766 . . . ?

_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 -0.028 -0.007 0.382 21.7 0.0 ?
 2 0.028 0.007 0.618 21.7 0.0 ?
 3 0.007 0.472 0.618 21.7 0.0 ?
 4 -0.007 0.528 0.382 21.7 0.0 ?
 5 0.065 0.232 0.858 15.5 0.2 ?
 6 0.250 0.750 1.000 310.0 12.1 ?
 7 0.250 0.250 0.393 87.4 26.8 ?
 8 0.232 0.435 0.858 15.5 0.0 ?
 9 0.250 0.750 0.500 18.5 0.0 ?
 10 0.268 0.065 0.858 15.5 0.5 ?
 11 0.435 0.268 0.858 15.5 0.2 ?
 12 0.472 0.493 0.618 21.7 0.0 ?
 13 0.493 0.028 0.618 21.7 0.0 ?
 14 0.507 0.972 0.382 21.7 0.0 ?
 15 0.528 0.507 0.382 21.7 0.0 ?
 16 0.750 0.250 0.000 310.0 12.0 ?
 17 0.565 0.732 0.142 15.5 0.2 ?
 18 0.750 0.750 0.607 87.4 26.6 ?
 19 0.732 0.935 0.142 15.5 0.0 ?
 20 0.750 0.250 0.500 18.5 0.0 ?
 21 0.768 0.565 0.142 15.5 0.5 ?
 22 0.935 0.768 0.142 15.5 0.2 ?

_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  4.940
_oxdiff_exptl_absorpt_empirical_full_min  0.429
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G14
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb1       2.33 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_PLAT242_SAlOC-1@G14
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N3 Check 
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. Some refined commands such as DELU, SIMU and 
ISOR were used to address such abnormal Ueq value, but failed. After 
inspection, this does not affect the correct assignment of atom types.
;
# end Validation Reply Form