data_SAlOC-1@G12
_audit_creation_date               2024-05-24
_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 H360 Al32 N12 O110 Pb6 S12, 3(C10 H8 N2)'
_chemical_formula_sum              'C246 H384 Al32 N18 O110 Pb6 S12'
_chemical_formula_weight           7844.91
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O S Pb'
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                     29.9771(3)
_cell_length_b                     29.9771(3)
_cell_length_c                     19.4854(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17510.1(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      23104
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        59.9370
_cell_measurement_theta_min        2.1840
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.225
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    1.00000
_exptl_absorpt_correction_type     sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              brown
_exptl_crystal_density_diffrn      1.488
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7932
_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    0.0495
_diffrn_reflns_av_unetI/netI       0.0426
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         32
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         35
_diffrn_reflns_limit_k_min         -35
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              50992
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          52.048
_diffrn_reflns_theta_max           52.048
_diffrn_reflns_theta_min           2.351
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00 -28.00   0.50    0.30    --  -78.59  38.00 -60.00   84
  2  ω    -28.00  -2.00   0.50    0.05    --   -0.78  94.00   8.00   52
  3  ω     98.00 152.00   0.50    0.30    --   77.03 108.00  97.00  108
  4  ω     25.00  53.00   0.50    0.30    --   77.03-125.00 -30.00   56
  5  ω     74.00 100.00   0.50    0.30    --   77.03-125.00 -30.00   52
  6  ω    -68.00 -12.00   0.50    0.30    --  -78.59  34.00-113.00  112
  7  ω    -59.00 -32.00   0.50    0.05    --   -0.78 -57.00-180.00   54
  8  ω    -27.00  21.00   0.50    0.05    --   -0.78 -57.00-180.00   96
  9  ω   -142.00 -90.00   0.50    0.30    --  -78.59-125.00-120.00  104
 10  ω   -119.00 -94.00   0.50    0.30    --  -78.59 -99.00 -90.00   50
 11  ω   -143.00-118.00   0.50    0.30    --  -78.59 -94.00-102.00   50
;
_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        0.0283468000
_diffrn_orient_matrix_UB_12        0.0285004000
_diffrn_orient_matrix_UB_13        0.0298853000
_diffrn_orient_matrix_UB_21        -0.0300291000
_diffrn_orient_matrix_UB_22        0.0327934000
_diffrn_orient_matrix_UB_23        -0.0064914000
_diffrn_orient_matrix_UB_31        -0.0169623000
_diffrn_orient_matrix_UB_32        -0.0104189000
_diffrn_orient_matrix_UB_33        0.0615957000
_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                  12193
_reflns_number_total               14897
_reflns_odcompleteness_completeness  99.94
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.98
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.839
_refine_diff_density_min           -0.713
_refine_diff_density_rms           0.118
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       967
_refine_ls_number_reflns           14897
_refine_ls_number_restraints       127
_refine_ls_R_factor_all            0.0694
_refine_ls_R_factor_gt             0.0582
_refine_ls_restrained_S_all        1.041
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0951P)²+28.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1554
_refine_ls_wR_factor_ref           0.1635
_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
 C41-C40
 1.5 with sigma of 0.02
 C53-C52
 1.5 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C54-C52
 1.5 with sigma of 0.02
 C5-C7
 1.5 with sigma of 0.02
 C38-C37
 1.5 with sigma of 0.02
 C43-C41
 1.5 with sigma of 0.02
 C5-C4
 1.5 with sigma of 0.02
 C38-C39
 1.5 with sigma of 0.02
 C56-C55
 1.5 with sigma of 0.02
 C52-C51
 1.5 with sigma of 0.02
 C57-C56
 1.5 with sigma of 0.02
 C42-C41
 1.5 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C55, C56, C57, C51, C52, C53, C37, C38, C39, C40, C41, C42, C43, C20, C19,
 C25, C26, C1, C2, C6, C7, C5, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N6, N2, N1
 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
 O25, O24, O29, O28, O7, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C55 \\sim C56 \\sim C57 \\sim C51 \\sim C52 \\sim C53 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C20 \\sim C19 \\sim C25 \\sim
C26 \\sim C1 \\sim C2 \\sim C6 \\sim C7 \\sim C5 \\sim C4 \\sim C3: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N6 \\sim N2 \\sim N1: 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
O25 \\sim O24 \\sim O29 \\sim O28 \\sim O7 \\sim O8: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Fixed Sof: C65(0.75) H65(0.75) C64(0.75) C63(0.75) H63(0.75) C67(0.75)
 H67(0.75) N5(0.75) C66(0.75) H66(0.75) H41A(0.75) H41B(0.75) C61(0.75)
 H61(0.75) C60(0.75) C59(0.75) H59(0.75) C58(0.75) H58(0.75) N4(0.75) C62(0.75)
 H62(0.75) H52A(0.75) H52B(0.75) H52C(0.25) H52D(0.25) C43(0.75) H43A(0.75)
 H43B(0.75) H43C(0.75) C7(0.75) H7A(0.75) H7B(0.75) H7C(0.75) H5A(0.75)
 H5B(0.75) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C42(0.25) H42A(0.25)
 H42B(0.25) H42C(0.25) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C6(0.25)
 H6A(0.25) H6B(0.25) H6C(0.25)
6.a Riding coordinates:
 O3(H3), C7(H7A,H7B,H7C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C6(H6A,H6B,
 H6C)
6.b Ternary CH refined with riding coordinates:
 C24(H24), C21(H21A), C15(H15), C18(H18), C27(H27)
6.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C37(H37A,H37B), C3(H3A,H3B), C2(H2A,H2B), C40(H40A,H40B),
 C55(H55A,H55B), C51(H51A,H51B), C56(H56A,H56B), C41(H41A,H41B), C52(H52A,H52B),
  C52(H52C,H52D), C38(H38A,H38B), C5(H5A,H5B)
6.d Aromatic/amide H refined with riding coordinates:
 O21(H21), C49(H49), C47(H47), C46(H46), C50(H50), C12(H12), C13(H13), C9(H9),
 C10(H10), C32(H32), C33(H33), C35(H35), C36(H36), C65(H65), C63(H63), C67(H67),
  C66(H66), C61(H61), C59(H59), C58(H58), C62(H62)
6.e Fitted hexagon refined as free rotating group:
 C49(C48,C47,C46,C45,C50), C11(C12,C13,C8,C9,C10), C32(C33,C34,C35,C36,C31),
 C65(C64,C63,C67,N5,C66), C61(C60,C59,C58,N4,C62)
6.f Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C23(H23A,H23B,
 H23C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C29(H29A,
 H29B,H29C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C1(H1A,H1B,H1C),
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C57(H57A,H57B,H57C), C42(H42A,H42B,
 H42C)
;
_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 0.01945(2) 0.05988(15) Uani 1 4 d S T P . .
 Pb2 Pb 0.80960(2) 0.97639(2) 0.37794(2) 0.05858(11) Uani 1 1 d . . . . .
 Pb3 Pb 0.750000 0.750000 0.75711(3) 0.07895(19) Uani 1 4 d S T P . .
 Al1 Al 0.76647(6) 0.81493(6) 0.15852(8) 0.0470(4) Uani 1 1 d . . . . .
 Al2 Al 0.68757(5) 0.85530(5) 0.25021(8) 0.0468(4) Uani 1 1 d . . . . .
 Al3 Al 0.78618(5) 0.89118(5) 0.27903(9) 0.0475(4) Uani 1 1 d . . . . .
 Al5 Al 0.62842(6) 0.84411(6) 0.38844(9) 0.0504(4) Uani 1 1 d . . . . .
 Al4 Al 0.72695(6) 0.90217(6) 0.38791(9) 0.0518(4) Uani 1 1 d . . . . .
 S1 S 0.56685(7) 1.07080(6) 0.03863(11) 0.0767(5) Uani 1 1 d . . . . .
 Al6 Al 0.63291(6) 0.78081(6) 0.52514(9) 0.0571(4) Uani 1 1 d . . . . .
 Al7 Al 0.62389(6) 0.67647(6) 0.49762(10) 0.0558(4) Uani 1 1 d . . . . .
 Al8 Al 0.69260(7) 0.71687(7) 0.61795(9) 0.0632(5) Uani 1 1 d . . . . .
 S2 S 0.36159(8) 0.59040(7) 0.59619(17) 0.1048(8) Uani 1 1 d . . . . .
 O2 O 0.750000 0.750000 0.1352(3) 0.0460(17) Uani 1 4 d S T P . .
 O19 O 0.750000 0.750000 0.6424(4) 0.058(2) Uani 1 4 d S T P . .
 O4 O 0.71213(12) 0.81466(12) 0.19594(18) 0.0459(8) Uani 1 1 d . . . . .
 O11 O 0.78984(13) 0.90414(12) 0.37427(19) 0.0487(9) Uani 1 1 d . . . . .
 O13 O 0.64676(12) 0.83089(12) 0.30110(19) 0.0502(9) Uani 1 1 d . . . . .
 O3 O 0.78123(12) 0.87089(12) 0.18924(19) 0.0480(8) Uani 1 1 d . . . . .
 H3 H 0.804546 0.881470 0.165460 0.058 Uiso 1 1 d R U . . .
 O5 O 0.66324(13) 0.89878(13) 0.1997(2) 0.0581(10) Uani 1 1 d . . . . .
 O14 O 0.66864(13) 0.88911(13) 0.4046(2) 0.0536(9) Uani 1 1 d . . . . .
 O26 O 0.57203(15) 0.64944(15) 0.5278(2) 0.0644(11) Uani 1 1 d . . . . .
 O1 O 0.76800(14) 0.82338(13) 0.06840(19) 0.0553(10) Uani 1 1 d . . . . .
 O17 O 0.61988(14) 0.73437(13) 0.4758(2) 0.0567(10) Uani 1 1 d . . . . .
 O9 O 0.80104(13) 0.94770(13) 0.2615(2) 0.0551(10) Uani 1 1 d . . . . .
 O18 O 0.67914(14) 0.76859(15) 0.5780(2) 0.0598(10) Uani 1 1 d . . . . .
 O10 O 0.72914(12) 0.87962(12) 0.29991(19) 0.0486(9) Uani 1 1 d . . . . .
 O12 O 0.72876(15) 0.96182(13) 0.3856(2) 0.0596(11) Uani 1 1 d . . . . .
 O16 O 0.64395(14) 0.82763(14) 0.4765(2) 0.0570(10) Uani 1 1 d . . . . .
 O6 O 0.61295(16) 0.86140(15) 0.1363(2) 0.0646(11) Uani 1 1 d . . . . .
 O15 O 0.57556(14) 0.87191(14) 0.3878(2) 0.0574(10) Uani 1 1 d . . . . .
 O21 O 0.64334(15) 0.68755(15) 0.5870(2) 0.0657(11) Uani 1 1 d . . . . .
 H21 H 0.624513 0.676037 0.622016 0.079 Uiso 1 1 calc R U . . .
 O22 O 0.58816(16) 0.78889(17) 0.5833(3) 0.0740(12) Uani 1 1 d . . . . .
 O20 O 0.68573(18) 0.71230(17) 0.7079(2) 0.0767(13) Uani 1 1 d . . . . .
 O23 O 0.53115(16) 0.80066(18) 0.5136(3) 0.0783(14) Uani 1 1 d . . . . .
 O8 O 0.52096(18) 1.06517(18) 0.0206(3) 0.0914(16) Uani 1 1 d . . . . .
 O7 O 0.5795(2) 1.10565(17) 0.0837(3) 0.0905(16) Uani 1 1 d . . . . .
 C14 C 0.6308(2) 0.8963(2) 0.1560(3) 0.0613(15) Uani 1 1 d . . . . .
 O28 O 0.3523(2) 0.5616(2) 0.5403(4) 0.111(2) Uani 1 1 d . . . . .
 C24 C 0.7998(2) 0.9737(2) 0.2010(4) 0.0645(17) Uani 1 1 d . . . . .
 H24 H 0.795561 0.952778 0.161542 0.077 Uiso 1 1 calc R U . . .
 O29 O 0.3509(2) 0.5766(2) 0.6637(4) 0.131(3) Uani 1 1 d . . . . .
 O27 O 0.5719(2) 0.6561(3) 0.6417(3) 0.114(2) Uani 1 1 d . . . . .
 C30 C 0.5461(2) 0.7897(2) 0.5690(4) 0.0670(17) Uani 1 1 d . . . . .
 C21 C 0.6936(2) 0.9924(2) 0.3994(4) 0.0701(18) Uani 1 1 d . . . . .
 H21A H 0.673957 0.978859 0.435301 0.084 Uiso 1 1 calc R U . . .
 N1 N 0.5950(3) 1.0772(2) -0.0307(4) 0.094(2) Uani 1 1 d . . . . .
 C15 C 0.7691(3) 0.8651(3) 0.0326(4) 0.0746(19) Uani 1 1 d . . . . .
 H15 H 0.792100 0.884335 0.055250 0.089 Uiso 1 1 calc R U . . .
 C44 C 0.5543(3) 0.6460(3) 0.5870(4) 0.075(2) Uani 1 1 d . . . . .
 C18 C 0.5666(2) 0.9180(2) 0.3935(4) 0.073(2) Uani 1 1 d . . . . .
 H18 H 0.595451 0.933776 0.402028 0.088 Uiso 1 1 calc R U . . .
 C49 C 0.44269(15) 0.59805(16) 0.5335(2) 0.080(2) Uani 1 1 d G . . . .
 H49 H 0.429069 0.585442 0.494025 0.096 Uiso 1 1 calc R U . . .
 C48 C 0.41825(12) 0.60313(17) 0.5937(3) 0.086(2) Uani 1 1 d G . . . .
 C47 C 0.43818(16) 0.62157(19) 0.6515(2) 0.094(3) Uani 1 1 d G . . . .
 H47 H 0.421470 0.625041 0.692561 0.112 Uiso 1 1 calc R U . . .
 C46 C 0.48255(17) 0.63494(18) 0.6492(2) 0.091(2) Uani 1 1 d G . . . .
 H46 H 0.496173 0.647546 0.688705 0.110 Uiso 1 1 calc R U . . .
 C45 C 0.50700(12) 0.62986(17) 0.5891(3) 0.0712(18) Uani 1 1 d G . . . .
 C50 C 0.48707(15) 0.61142(17) 0.5313(2) 0.078(2) Uani 1 1 d G . . . .
 H50 H 0.503773 0.607948 0.490169 0.094 Uiso 1 1 calc R U . . .
 C11 C 0.61467(15) 0.93993(11) 0.1293(2) 0.0642(16) Uani 1 1 d G . . . .
 C12 C 0.63648(14) 0.97950(14) 0.1454(2) 0.0742(19) Uani 1 1 d G . . . .
 H12 H 0.661813 0.979074 0.174658 0.089 Uiso 1 1 calc R U . . .
 C13 C 0.62121(16) 1.01968(11) 0.1186(3) 0.084(2) Uani 1 1 d G . . . .
 H13 H 0.636109 1.046718 0.129624 0.100 Uiso 1 1 calc R U . . .
 C8 C 0.58413(16) 1.02030(12) 0.0758(3) 0.0744(19) Uani 1 1 d G . . . .
 C9 C 0.56233(13) 0.98073(15) 0.0597(2) 0.0747(19) Uani 1 1 d G . . . .
 H9 H 0.536991 0.981155 0.030436 0.090 Uiso 1 1 calc R U . . .
 C10 C 0.57760(15) 0.94055(12) 0.0865(3) 0.0724(19) Uani 1 1 d G . . . .
 H10 H 0.562694 0.913511 0.075469 0.087 Uiso 1 1 calc R U . . .
 N6 N 0.4212(4) 0.7648(3) 0.8485(6) 0.135(4) Uani 1 1 d . . . . .
 C32 C 0.47123(17) 0.7749(2) 0.6178(3) 0.090(3) Uani 1 1 d G . . . .
 H32 H 0.458419 0.786195 0.576746 0.108 Uiso 1 1 calc R U . . .
 C33 C 0.44387(15) 0.7598(2) 0.6705(4) 0.108(3) Uani 1 1 d G . . . .
 H33 H 0.412367 0.760615 0.665365 0.130 Uiso 1 1 calc R U . . .
 C34 C 0.4626(2) 0.7433(2) 0.7306(3) 0.110(3) Uani 1 1 d G . . . .
 C35 C 0.5087(2) 0.7420(2) 0.7381(2) 0.114(4) Uani 1 1 d G . . . .
 H35 H 0.521511 0.730780 0.779223 0.137 Uiso 1 1 calc R U . . .
 C36 C 0.53606(16) 0.7572(2) 0.6855(3) 0.092(2) Uani 1 1 d G . . . .
 H36 H 0.567563 0.756360 0.690605 0.110 Uiso 1 1 calc R U . . .
 C31 C 0.51732(16) 0.77368(19) 0.6253(2) 0.078(2) Uani 1 1 d G . . . .
 C27 C 0.6578(3) 0.6824(3) 0.7464(4) 0.093(2) Uani 1 1 d . . . . .
 H27 H 0.627447 0.681787 0.725063 0.111 Uiso 1 1 calc R U . . .
 C16 C 0.7247(3) 0.8885(3) 0.0391(5) 0.093(3) Uani 1 1 d . . . . .
 H16A H 0.700888 0.868524 0.023334 0.139 Uiso 1 1 calc R U . . .
 H16B H 0.724807 0.915570 0.010973 0.139 Uiso 1 1 calc R U . . .
 H16C H 0.719495 0.896446 0.087215 0.139 Uiso 1 1 calc R U . . .
 C22 C 0.6660(3) 0.9999(4) 0.3368(5) 0.108(3) Uani 1 1 d . . . . .
 H22A H 0.639630 1.017489 0.348735 0.162 Uiso 1 1 calc R U . . .
 H22B H 0.656671 0.971028 0.317932 0.162 Uiso 1 1 calc R U . . .
 H22C H 0.683696 1.015952 0.302434 0.162 Uiso 1 1 calc R U . . .
 N2 N 0.3363(3) 0.6361(3) 0.5828(9) 0.157(5) Uani 1 1 d . . . . .
 S3 S 0.42897(18) 0.72374(11) 0.7977(2) 0.1599(18) Uani 1 1 d . . . . .
 C4 C 0.6396(4) 1.0963(4) -0.0281(7) 0.144(4) Uani 1 1 d D U . . .
 H4A H 0.661368 1.073624 -0.043755 0.173 Uiso 1 1 calc R U . . .
 H4B H 0.646822 1.103871 0.020053 0.173 Uiso 1 1 calc R U . . .
 C17 C 0.7829(4) 0.8581(3) -0.0369(4) 0.109(3) Uani 1 1 d . . . . .
 H17A H 0.810757 0.840905 -0.037430 0.163 Uiso 1 1 calc R U . . .
 H17B H 0.787788 0.886951 -0.059301 0.163 Uiso 1 1 calc R U . . .
 H17C H 0.759735 0.841555 -0.061575 0.163 Uiso 1 1 calc R U . . .
 C23 C 0.7125(3) 1.0350(3) 0.4282(7) 0.123(4) Uani 1 1 d . . . . .
 H23A H 0.731580 1.049242 0.393690 0.185 Uiso 1 1 calc R U . . .
 H23B H 0.730170 1.028345 0.469235 0.185 Uiso 1 1 calc R U . . .
 H23C H 0.688056 1.055247 0.440343 0.185 Uiso 1 1 calc R U . . .
 C20 C 0.5369(4) 0.9255(3) 0.4538(7) 0.139(5) Uani 1 1 d . . . . .
 H20A H 0.508841 0.909379 0.447158 0.209 Uiso 1 1 calc R U . . .
 H20B H 0.530754 0.957511 0.458368 0.209 Uiso 1 1 calc R U . . .
 H20C H 0.551684 0.914727 0.495463 0.209 Uiso 1 1 calc R U . . .
 C26 C 0.8431(4) 0.9970(4) 0.1906(5) 0.117(4) Uani 1 1 d . . . . .
 H26A H 0.843653 1.010510 0.144872 0.175 Uiso 1 1 calc R U . . .
 H26B H 0.867581 0.975468 0.194713 0.175 Uiso 1 1 calc R U . . .
 H26C H 0.846569 1.020282 0.225490 0.175 Uiso 1 1 calc R U . . .
 C19 C 0.5475(5) 0.9351(3) 0.3287(6) 0.146(5) Uani 1 1 d . . . . .
 H19A H 0.570867 0.936362 0.293520 0.219 Uiso 1 1 calc R U . . .
 H19B H 0.535474 0.965120 0.336218 0.219 Uiso 1 1 calc R U . . .
 H19C H 0.523543 0.915263 0.313300 0.219 Uiso 1 1 calc R U . . .
 C37 C 0.3906(5) 0.8011(6) 0.8211(8) 0.173(5) Uani 1 1 d D U . . .
 H37A H 0.407257 0.829654 0.820025 0.207 Uiso 1 1 calc R U . . .
 H37B H 0.382158 0.793654 0.773398 0.207 Uiso 1 1 calc R U . . .
 C3 C 0.5848(4) 1.0479(4) -0.0881(5) 0.118(3) Uani 1 1 d D U . . .
 H3A H 0.569738 1.020890 -0.070158 0.142 Uiso 1 1 calc R U . . .
 H3B H 0.613214 1.038182 -0.109386 0.142 Uiso 1 1 calc R U . . .
 C29 C 0.6774(4) 0.6364(4) 0.7433(6) 0.131(4) Uani 1 1 d . . . . .
 H29A H 0.708387 0.637262 0.759373 0.196 Uiso 1 1 calc R U . . .
 H29B H 0.676601 0.625478 0.695928 0.196 Uiso 1 1 calc R U . . .
 H29C H 0.660074 0.616277 0.772730 0.196 Uiso 1 1 calc R U . . .
 C28 C 0.6539(4) 0.6989(4) 0.8179(5) 0.119(4) Uani 1 1 d . . . . .
 H28A H 0.640611 0.675615 0.846783 0.179 Uiso 1 1 calc R U . . .
 H28B H 0.634831 0.725469 0.818787 0.179 Uiso 1 1 calc R U . . .
 H28C H 0.683535 0.706494 0.835483 0.179 Uiso 1 1 calc R U . . .
 C65 C 0.6066(3) 0.5112(2) 0.6584(4) 0.094(4) Uani 0.75 1 d G . P . .
 H65 H 0.610775 0.541090 0.643714 0.113 Uiso 0.75 1 calc R U P . .
 C64 C 0.5951(3) 0.5023(2) 0.7262(4) 0.092(3) Uani 0.75 1 d G . P . .
 C63 C 0.5890(3) 0.4585(3) 0.7477(4) 0.093(3) Uani 0.75 1 d G . P . .
 H63 H 0.581079 0.452446 0.793979 0.112 Uiso 0.75 1 calc R U P . .
 C67 C 0.5945(3) 0.4236(2) 0.7015(5) 0.120(5) Uani 0.75 1 d G . P . .
 H67 H 0.590313 0.393672 0.716238 0.144 Uiso 0.75 1 calc R U P . .
 N5 N 0.6060(3) 0.4325(3) 0.6338(5) 0.116(4) Uani 0.75 1 d G . P . .
 C66 C 0.6121(3) 0.4763(3) 0.6123(3) 0.114(5) Uani 0.75 1 d G . P . .
 H66 H 0.620010 0.482315 0.565971 0.137 Uiso 0.75 1 calc R U P . .
 C2 C 0.5568(5) 1.0677(4) -0.1409(6) 0.138(3) Uani 1 1 d D U . . .
 H2A H 0.573235 1.092601 -0.162592 0.166 Uiso 1 1 calc R U . . .
 H2B H 0.529755 1.080160 -0.119053 0.166 Uiso 1 1 calc R U . . .
 C40 C 0.4596(7) 0.7781(6) 0.8899(6) 0.171(5) Uani 1 1 d D U . . .
 H40A H 0.483127 0.755368 0.882944 0.205 Uiso 1 1 calc R U . . .
 H40B H 0.471093 0.806421 0.870627 0.205 Uiso 1 1 calc R U . . .
 C55 C 0.3399(5) 0.6531(5) 0.5114(12) 0.207(7) Uani 1 1 d D U . . .
 H55A H 0.363699 0.635853 0.488257 0.249 Uiso 1 1 calc R U . . .
 H55B H 0.350387 0.684409 0.514070 0.249 Uiso 1 1 calc R U . . .
 C25 C 0.7607(4) 1.0034(5) 0.2033(7) 0.175(7) Uani 1 1 d . . . . .
 H25A H 0.768493 1.030913 0.227694 0.262 Uiso 1 1 calc R U . . .
 H25B H 0.736160 0.988434 0.227232 0.262 Uiso 1 1 calc R U . . .
 H25C H 0.751396 1.010708 0.156369 0.262 Uiso 1 1 calc R U . . .
 C51 C 0.3343(4) 0.6687(5) 0.6387(12) 0.217(7) Uani 1 1 d D U . . .
 H51A H 0.351299 0.695552 0.624829 0.261 Uiso 1 1 calc R U . . .
 H51B H 0.349255 0.655888 0.679467 0.261 Uiso 1 1 calc R U . . .
 C56 C 0.2991(5) 0.6525(6) 0.4646(11) 0.228(8) Uani 1 1 d D U . . .
 H56A H 0.276034 0.672269 0.484452 0.273 Uiso 1 1 calc R U . . .
 H56B H 0.286781 0.621815 0.463998 0.273 Uiso 1 1 calc R U . . .
 C41 C 0.4547(6) 0.7844(6) 0.9633(7) 0.175(5) Uani 1 1 d D U . . .
 H41A H 0.447527 0.755557 0.985275 0.210 Uiso 0.75 1 calc R U P A 1
 H41B H 0.429828 0.805305 0.972333 0.210 Uiso 0.75 1 calc R U P A 1
 C1 C 0.5427(5) 1.0343(5) -0.1968(7) 0.168(5) Uani 1 1 d D U . . .
 H1A H 0.565875 1.032819 -0.232227 0.252 Uiso 1 1 calc R U . . .
 H1B H 0.514581 1.044103 -0.217503 0.252 Uiso 1 1 calc R U . . .
 H1C H 0.538692 1.004710 -0.176313 0.252 Uiso 1 1 calc R U . . .
 C61 C 0.6000(3) 0.5342(3) 0.8451(5) 0.106(4) Uani 0.75 1 d G . P . .
 H61 H 0.612002 0.506739 0.860898 0.127 Uiso 0.75 1 calc R U P . .
 C60 C 0.5890(3) 0.5395(3) 0.7763(5) 0.101(4) Uani 0.75 1 d G . P . .
 C59 C 0.5714(3) 0.5797(4) 0.7532(5) 0.120(5) Uani 0.75 1 d G . P . .
 H59 H 0.563964 0.583290 0.706193 0.144 Uiso 0.75 1 calc R U P . .
 C58 C 0.5647(3) 0.6146(3) 0.7991(7) 0.139(6) Uani 0.75 1 d G . P . .
 H58 H 0.552700 0.642063 0.783302 0.167 Uiso 0.75 1 calc R U P . .
 N4 N 0.5757(3) 0.6093(3) 0.8679(6) 0.139(5) Uani 0.75 1 d G . P . .
 C62 C 0.5933(3) 0.5691(4) 0.8910(4) 0.133(6) Uani 0.75 1 d G . P . .
 H62 H 0.600738 0.565513 0.938008 0.159 Uiso 0.75 1 calc R U P . .
 C52 C 0.2883(4) 0.6827(5) 0.6587(13) 0.231(7) Uani 1 1 d D U . . .
 H52A H 0.270206 0.655565 0.666594 0.277 Uiso 0.75 1 calc R U P B 1
 H52B H 0.274769 0.698902 0.619570 0.277 Uiso 0.75 1 calc R U P B 1
 H52C H 0.290138 0.700886 0.701079 0.277 Uiso 0.25 1 calc R U P C 2
 H52D H 0.275963 0.702022 0.622060 0.277 Uiso 0.25 1 calc R U P C 2
 O25 O 0.3863(4) 0.7156(4) 0.7672(5) 0.196(6) Uani 1 1 d . . . . .
 O24 O 0.4536(6) 0.6901(3) 0.8343(7) 0.260(9) Uani 1 1 d . . . . .
 C43 C 0.4968(7) 0.8027(6) 0.9934(9) 0.167(6) Uani 0.75 1 d D U P D 1
 H43A H 0.516542 0.778042 1.006319 0.250 Uiso 0.75 1 calc R U P D 1
 H43B H 0.489662 0.820450 1.034226 0.250 Uiso 0.75 1 calc R U P D 1
 H43C H 0.511776 0.821642 0.959496 0.250 Uiso 0.75 1 calc R U P D 1
 C39 C 0.3254(6) 0.8469(6) 0.8281(10) 0.198(6) Uani 1 1 d D U . . .
 H39A H 0.336237 0.850922 0.781041 0.297 Uiso 1 1 calc R U . . .
 H39B H 0.331022 0.874111 0.854582 0.297 Uiso 1 1 calc R U . . .
 H39C H 0.293243 0.840856 0.827197 0.297 Uiso 1 1 calc R U . . .
 C38 C 0.3500(6) 0.8072(6) 0.8618(9) 0.187(5) Uani 1 1 d D U . . .
 H38A H 0.357429 0.814000 0.910228 0.225 Uiso 1 1 calc R U . . .
 H38B H 0.331319 0.779957 0.860521 0.225 Uiso 1 1 calc R U . . .
 C7 C 0.6871(7) 1.1613(7) -0.0601(12) 0.187(6) Uani 0.75 1 d D U P E 1
 H7A H 0.689345 1.172157 -0.012760 0.280 Uiso 0.75 1 d R U P E 1
 H7B H 0.713495 1.143327 -0.071050 0.280 Uiso 0.75 1 d R U P E 1
 H7C H 0.685335 1.186677 -0.091550 0.280 Uiso 0.75 1 d R U P E 1
 C5 C 0.6444(5) 1.1373(5) -0.0715(9) 0.172(4) Uani 1 1 d D U . . .
 H5A H 0.642411 1.128689 -0.120474 0.206 Uiso 0.75 1 calc R U P E 1
 H5B H 0.619368 1.157775 -0.061512 0.206 Uiso 0.75 1 calc R U P E 1
 C54 C 0.2848(10) 0.7121(15) 0.7219(19) 0.27(3) Uani 0.5 1 d D . P F 1
 H54A H 0.253652 0.720230 0.730994 0.401 Uiso 0.5 1 d R U P F 1
 H54B H 0.297172 0.696770 0.761994 0.401 Uiso 0.5 1 d R U P F 1
 H54C H 0.302132 0.739090 0.712514 0.401 Uiso 0.5 1 d R U P F 1
 C57 C 0.3078(8) 0.6670(8) 0.3906(12) 0.259(9) Uani 1 1 d D U . . .
 H57A H 0.284924 0.654183 0.360476 0.389 Uiso 1 1 calc R U . . .
 H57B H 0.337282 0.656492 0.376116 0.389 Uiso 1 1 calc R U . . .
 H57C H 0.306708 0.699609 0.387645 0.389 Uiso 1 1 calc R U . . .
 C42 C 0.435(2) 0.7530(15) 1.015(2) 0.157(10) Uani 0.25 1 d D U P D 2
 H42A H 0.403206 0.747539 1.003219 0.236 Uiso 0.25 1 calc R U P D 2
 H42B H 0.436224 0.766406 1.060860 0.236 Uiso 0.25 1 calc R U P D 2
 H42C H 0.450915 0.724772 1.014686 0.236 Uiso 0.25 1 calc R U P D 2
 C53 C 0.2570(10) 0.6455(9) 0.671(3) 0.247(10) Uani 0.5 1 d D U P F 2
 H53A H 0.262082 0.622317 0.636144 0.371 Uiso 0.5 1 d R U P F 2
 H53B H 0.261612 0.632947 0.716634 0.371 Uiso 0.5 1 d R U P F 2
 H53C H 0.226362 0.656617 0.666844 0.371 Uiso 0.5 1 d R U P F 2
 C6 C 0.644(2) 1.1823(12) -0.106(3) 0.178(8) Uani 0.25 1 d D U P E 2
 H6A H 0.669502 1.199801 -0.090926 0.267 Uiso 0.25 1 d R U P E 2
 H6B H 0.616182 1.198021 -0.093866 0.267 Uiso 0.25 1 d R U P E 2
 H6C H 0.645012 1.178371 -0.156036 0.267 Uiso 0.25 1 d R U P E 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 O2 2.256(7) 4_565 ?
 Pb1 O2 2.256(7) 3_655 ?
 Pb1 O2 2.256(7) . ?
 Pb1 O2 2.256(7) 2_665 ?
 Pb1 O1 2.457(4) 4_565 ?
 Pb1 O1 2.457(4) 3_655 ?
 Pb1 O1 2.458(4) . ?
 Pb1 O1 2.457(4) 2_665 ?
 Pb2 O11 2.246(4) . ?
 Pb2 O9 2.441(4) . ?
 Pb2 O12 2.467(4) . ?
 Pb2 O15 2.439(4) 4_565 ?
 Pb2 O23 2.666(6) 4_565 ?
 Pb3 O19 2.235(8) . ?
 Pb3 O20 2.430(5) 3_655 ?
 Pb3 O20 2.431(5) . ?
 Pb3 O20 2.430(5) 2_665 ?
 Pb3 O20 2.430(5) 4_565 ?
 Al1 O2 2.059(2) . ?
 Al1 O2 2.059(2) 3_655 ?
 Al1 O2 2.059(2) 2_665 ?
 Al1 O2 2.059(2) 4_565 ?
 Al1 O4 1.785(4) . ?
 Al1 O4 1.810(4) 4_565 ?
 Al1 O3 1.835(4) . ?
 Al1 O1 1.775(4) . ?
 Al2 O4 1.773(4) . ?
 Al2 O13 1.737(4) . ?
 Al2 O5 1.788(4) . ?
 Al2 O10 1.738(4) . ?
 Al3 Al5 2.812(2) 4_565 ?
 Al3 O11 1.899(4) . ?
 Al3 O13 1.809(4) 4_565 ?
 Al3 O3 1.858(4) . ?
 Al3 O9 1.785(4) . ?
 Al3 O10 1.791(4) . ?
 Al5 Al7 2.742(2) 4_565 ?
 Al5 O11 1.917(4) 3_655 ?
 Al5 O13 1.832(4) . ?
 Al5 O14 1.836(4) . ?
 Al5 O16 1.845(4) . ?
 Al5 O15 1.790(4) . ?
 Al4 Al7 2.733(3) 4_565 ?
 Al4 O11 1.905(4) . ?
 Al4 O14 1.820(4) . ?
 Al4 O17 1.849(4) 4_565 ?
 Al4 O10 1.844(4) . ?
 Al4 O12 1.790(4) . ?
 S1 O8 1.430(6) . ?
 S1 O7 1.416(6) . ?
 S1 N1 1.605(8) . ?
 S1 C8 1.756(3) . ?
 Al6 O17 1.736(4) . ?
 Al6 O18 1.765(5) . ?
 Al6 O16 1.726(5) . ?
 Al6 O22 1.772(5) . ?
 Al7 O14 1.869(5) 3_655 ?
 Al7 O26 1.850(5) . ?
 Al7 O17 1.791(4) . ?
 Al7 O16 1.798(4) 3_655 ?
 Al7 O21 1.867(5) . ?
 Al8 O19 2.043(3) . ?
 Al8 O18 1.781(5) . ?
 Al8 O18 1.799(5) 3_655 ?
 Al8 O21 1.821(5) . ?
 Al8 O20 1.770(5) . ?
 S2 O28 1.417(7) . ?
 S2 O29 1.416(8) . ?
 S2 C48 1.741(4) . ?
 S2 N2 1.587(11) . ?
 O2 O2 0.000(14) 2_665 ?
 O2 O2 0.000(14) 4_565 ?
 O2 O2 0.000(14) 3_655 ?
 O3 H3 0.8967 . ?
 O5 C14 1.296(7) . ?
 O26 C44 1.274(8) . ?
 O1 C15 1.434(8) . ?
 O9 C24 1.412(8) . ?
 O12 C21 1.423(8) . ?
 O6 C14 1.235(8) . ?
 O15 C18 1.411(8) . ?
 O21 H21 0.9500 . ?
 O22 C30 1.292(9) . ?
 O20 C27 1.438(10) . ?
 O23 C30 1.214(9) . ?
 C14 C11 1.489(7) . ?
 C24 H24 1.0000 . ?
 C24 C26 1.488(11) . ?
 C24 C25 1.474(13) . ?
 O27 C44 1.229(10) . ?
 C30 C31 1.477(8) . ?
 C21 H21A 1.0000 . ?
 C21 C22 1.492(12) . ?
 C21 C23 1.506(11) . ?
 N1 C4 1.454(14) . ?
 N1 C3 1.454(13) . ?
 C15 H15 1.0000 . ?
 C15 C16 1.510(11) . ?
 C15 C17 1.432(11) . ?
 C44 C45 1.498(9) . ?
 C18 H18 1.0000 . ?
 C18 C20 1.491(12) . ?
 C18 C19 1.479(12) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.3900 . ?
 C49 C50 1.3900 . ?
 C48 C47 1.3900 . ?
 C47 H47 0.9500 . ?
 C47 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.3900 . ?
 C45 C50 1.3900 . ?
 C50 H50 0.9500 . ?
 C11 C12 1.3900 . ?
 C11 C10 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 C9 H9 0.9500 . ?
 C9 C10 1.3900 . ?
 C10 H10 0.9500 . ?
 N6 S3 1.598(10) . ?
 N6 C37 1.52(2) . ?
 N6 C40 1.461(19) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.3900 . ?
 C32 C31 1.3900 . ?
 C33 H33 0.9500 . ?
 C33 C34 1.3900 . ?
 C34 C35 1.3900 . ?
 C34 S3 1.751(4) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.3900 . ?
 C36 H36 0.9500 . ?
 C36 C31 1.3900 . ?
 C27 H27 1.0000 . ?
 C27 C29 1.501(14) . ?
 C27 C28 1.484(13) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 N2 C55 1.49(2) . ?
 N2 C51 1.46(2) . ?
 S3 O25 1.430(12) . ?
 S3 O24 1.439(16) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.499(14) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.465(14) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.454(12) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C65 H65 0.9500 . ?
 C65 C64 1.3900 . ?
 C65 C66 1.3900 . ?
 C64 C63 1.3900 . ?
 C64 C60 1.493(11) . ?
 C63 H63 0.9500 . ?
 C63 C67 1.3900 . ?
 C67 H67 0.9500 . ?
 C67 N5 1.3900 . ?
 N5 C66 1.3900 . ?
 C66 H66 0.9500 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C1 1.539(13) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.449(14) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.527(16) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.494(13) . ?
 C56 H56A 0.9900 . ?
 C56 H56B 0.9900 . ?
 C56 C57 1.529(17) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C43 1.495(16) . ?
 C41 C42 1.507(19) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C61 H61 0.9500 . ?
 C61 C60 1.3900 . ?
 C61 C62 1.3900 . ?
 C60 C59 1.3900 . ?
 C59 H59 0.9500 . ?
 C59 C58 1.3900 . ?
 C58 H58 0.9500 . ?
 C58 N4 1.3900 . ?
 N4 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 H52C 0.9900 . ?
 C52 H52D 0.9900 . ?
 C52 C54 1.516(18) . ?
 C52 C53 1.476(18) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C39 C38 1.548(16) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9804 . ?
 C7 H7C 0.9799 . ?
 C7 C5 1.484(16) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.51(2) . ?
 C54 H54A 0.9802 . ?
 C54 H54B 0.9799 . ?
 C54 H54C 0.9804 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9804 . ?
 C53 H53C 0.9799 . ?
 C6 H6A 0.9798 . ?
 C6 H6B 0.9801 . ?
 C6 H6C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O2 Pb1 O2 0.000(1) 4_565 . ?
 O2 Pb1 O2 0.000(1) . 2_665 ?
 O2 Pb1 O2 0.000(1) 4_565 2_665 ?
 O2 Pb1 O2 0.000(1) 4_565 3_655 ?
 O2 Pb1 O2 0.000(1) . 3_655 ?
 O2 Pb1 O2 0.000(1) 3_655 2_665 ?
 O2 Pb1 O1 67.16(9) 3_655 2_665 ?
 O2 Pb1 O1 67.16(9) 2_665 . ?
 O2 Pb1 O1 67.16(9) . . ?
 O2 Pb1 O1 67.16(9) . 3_655 ?
 O2 Pb1 O1 67.16(9) . 2_665 ?
 O2 Pb1 O1 67.16(9) 2_665 3_655 ?
 O2 Pb1 O1 67.16(9) 4_565 3_655 ?
 O2 Pb1 O1 67.16(9) 4_565 4_565 ?
 O2 Pb1 O1 67.16(9) 3_655 3_655 ?
 O2 Pb1 O1 67.16(9) . 4_565 ?
 O2 Pb1 O1 67.16(9) 4_565 . ?
 O2 Pb1 O1 67.16(9) 3_655 4_565 ?
 O2 Pb1 O1 67.16(9) 3_655 . ?
 O2 Pb1 O1 67.16(9) 2_665 4_565 ?
 O2 Pb1 O1 67.16(9) 4_565 2_665 ?
 O2 Pb1 O1 67.16(9) 2_665 2_665 ?
 O1 Pb1 O1 81.34(6) 4_565 2_665 ?
 O1 Pb1 O1 81.34(6) 3_655 . ?
 O1 Pb1 O1 81.34(6) 4_565 . ?
 O1 Pb1 O1 134.33(17) 4_565 3_655 ?
 O1 Pb1 O1 81.34(6) 2_665 3_655 ?
 O1 Pb1 O1 134.33(17) 2_665 . ?
 O11 Pb2 O9 66.60(13) . . ?
 O11 Pb2 O12 64.68(14) . . ?
 O11 Pb2 O15 65.73(14) . 4_565 ?
 O11 Pb2 O23 85.61(14) . 4_565 ?
 O9 Pb2 O12 83.74(13) . . ?
 O9 Pb2 O23 151.82(14) . 4_565 ?
 O12 Pb2 O23 79.98(15) . 4_565 ?
 O15 Pb2 O9 85.93(13) 4_565 . ?
 O15 Pb2 O12 129.38(14) 4_565 . ?
 O15 Pb2 O23 86.83(15) 4_565 4_565 ?
 O19 Pb3 O20 66.77(10) . 3_655 ?
 O19 Pb3 O20 66.77(10) . . ?
 O19 Pb3 O20 66.77(10) . 2_665 ?
 O19 Pb3 O20 66.77(10) . 4_565 ?
 O20 Pb3 O20 133.5(2) 3_655 4_565 ?
 O20 Pb3 O20 81.05(7) 2_665 4_565 ?
 O20 Pb3 O20 81.05(8) 3_655 . ?
 O20 Pb3 O20 81.05(8) 4_565 . ?
 O20 Pb3 O20 133.5(2) 2_665 . ?
 O20 Pb3 O20 81.05(8) 2_665 3_655 ?
 O2 Al1 O2 0.0(4) . 2_665 ?
 O2 Al1 O2 0.0(4) 3_655 4_565 ?
 O2 Al1 O2 0.0(4) . 4_565 ?
 O2 Al1 O2 0.0(4) . 3_655 ?
 O2 Al1 O2 0.0(4) 2_665 3_655 ?
 O2 Al1 O2 0.0(4) 2_665 4_565 ?
 O4 Al1 O2 82.35(16) . . ?
 O4 Al1 O2 82.35(16) . 3_655 ?
 O4 Al1 O2 81.75(15) 4_565 4_565 ?
 O4 Al1 O2 81.75(15) 4_565 . ?
 O4 Al1 O2 82.35(16) . 4_565 ?
 O4 Al1 O2 82.35(16) . 2_665 ?
 O4 Al1 O2 81.75(15) 4_565 2_665 ?
 O4 Al1 O2 81.75(15) 4_565 3_655 ?
 O4 Al1 O4 124.2(2) . 4_565 ?
 O4 Al1 O3 94.92(18) 4_565 . ?
 O4 Al1 O3 95.22(18) . . ?
 O3 Al1 O2 173.7(2) . 4_565 ?
 O3 Al1 O2 173.7(2) . 3_655 ?
 O3 Al1 O2 173.7(2) . . ?
 O3 Al1 O2 173.7(2) . 2_665 ?
 O1 Al1 O2 85.6(2) . 2_665 ?
 O1 Al1 O2 85.6(2) . . ?
 O1 Al1 O2 85.6(2) . 3_655 ?
 O1 Al1 O2 85.6(2) . 4_565 ?
 O1 Al1 O4 115.37(19) . . ?
 O1 Al1 O4 116.23(19) . 4_565 ?
 O1 Al1 O3 100.73(19) . . ?
 O4 Al2 O5 110.00(19) . . ?
 O13 Al2 O4 110.10(19) . . ?
 O13 Al2 O5 109.5(2) . . ?
 O13 Al2 O10 111.32(19) . . ?
 O10 Al2 O4 108.82(19) . . ?
 O10 Al2 O5 107.0(2) . . ?
 O11 Al3 Al5 42.80(12) . 4_565 ?
 O13 Al3 Al5 39.74(13) 4_565 4_565 ?
 O13 Al3 O11 81.59(18) 4_565 . ?
 O13 Al3 O3 94.43(18) 4_565 . ?
 O3 Al3 Al5 134.02(14) . 4_565 ?
 O3 Al3 O11 172.57(18) . . ?
 O9 Al3 Al5 100.93(15) . 4_565 ?
 O9 Al3 O11 88.78(19) . . ?
 O9 Al3 O13 117.2(2) . 4_565 ?
 O9 Al3 O3 98.63(19) . . ?
 O9 Al3 O10 117.72(19) . . ?
 O10 Al3 Al5 112.15(14) . 4_565 ?
 O10 Al3 O11 82.70(18) . . ?
 O10 Al3 O13 122.10(19) . 4_565 ?
 O10 Al3 O3 94.25(18) . . ?
 Al7 Al5 Pb2 130.92(7) 4_565 3_655 ?
 O11 Al5 Pb2 40.85(12) 3_655 3_655 ?
 O11 Al5 Al7 132.53(15) 3_655 4_565 ?
 O13 Al5 Pb2 99.18(13) . 3_655 ?
 O13 Al5 Al7 129.70(15) . 4_565 ?
 O13 Al5 O11 80.52(17) . 3_655 ?
 O13 Al5 O14 96.95(19) . . ?
 O13 Al5 O16 136.9(2) . . ?
 O14 Al5 Pb2 149.58(14) . 3_655 ?
 O14 Al5 Al7 42.72(14) . 4_565 ?
 O14 Al5 O11 169.2(2) . 3_655 ?
 O14 Al5 O16 82.6(2) . . ?
 O16 Al5 Pb2 102.30(15) . 3_655 ?
 O16 Al5 Al7 40.52(14) . 4_565 ?
 O16 Al5 O11 92.02(19) . 3_655 ?
 O15 Al5 Pb2 46.04(14) . 3_655 ?
 O15 Al5 Al7 107.90(15) . 4_565 ?
 O15 Al5 O11 86.75(19) . 3_655 ?
 O15 Al5 O13 111.1(2) . . ?
 O15 Al5 O14 103.9(2) . . ?
 O15 Al5 O16 110.7(2) . . ?
 O11 Al4 Al7 131.76(14) . 4_565 ?
 O14 Al4 Al7 42.89(15) . 4_565 ?
 O14 Al4 O11 169.1(2) . . ?
 O14 Al4 O17 82.7(2) . 4_565 ?
 O14 Al4 O10 96.97(19) . . ?
 O17 Al4 Al7 40.54(14) 4_565 4_565 ?
 O17 Al4 O11 91.22(19) 4_565 . ?
 O10 Al4 Al7 129.96(15) . 4_565 ?
 O10 Al4 O11 81.16(17) . . ?
 O10 Al4 O17 136.5(2) . 4_565 ?
 O12 Al4 Al7 108.77(16) . 4_565 ?
 O12 Al4 O11 86.3(2) . . ?
 O12 Al4 O14 104.4(2) . . ?
 O12 Al4 O17 112.1(2) . 4_565 ?
 O12 Al4 O10 110.0(2) . . ?
 O8 S1 N1 108.3(4) . . ?
 O8 S1 C8 106.5(3) . . ?
 O7 S1 O8 119.8(4) . . ?
 O7 S1 N1 107.0(4) . . ?
 O7 S1 C8 107.5(3) . . ?
 N1 S1 C8 107.1(3) . . ?
 O17 Al6 O18 109.5(2) . . ?
 O17 Al6 O22 107.0(2) . . ?
 O18 Al6 O22 104.5(2) . . ?
 O16 Al6 O17 113.0(2) . . ?
 O16 Al6 O18 109.8(2) . . ?
 O16 Al6 O22 112.6(2) . . ?
 O26 Al7 O14 94.5(2) . 3_655 ?
 O26 Al7 O21 92.5(2) . . ?
 O17 Al7 O14 82.98(19) . 3_655 ?
 O17 Al7 O26 116.3(2) . . ?
 O17 Al7 O16 121.7(2) . 3_655 ?
 O17 Al7 O21 94.0(2) . . ?
 O16 Al7 O14 83.02(19) 3_655 3_655 ?
 O16 Al7 O26 121.0(2) 3_655 . ?
 O16 Al7 O21 93.3(2) 3_655 . ?
 O21 Al7 O14 173.0(2) . 3_655 ?
 O18 Al8 O19 82.5(2) . . ?
 O18 Al8 O19 82.08(19) 3_655 . ?
 O18 Al8 O18 120.3(3) . 3_655 ?
 O18 Al8 O21 95.3(2) . . ?
 O18 Al8 O21 94.5(2) 3_655 . ?
 O21 Al8 O19 174.1(3) . . ?
 O20 Al8 O19 84.5(3) . . ?
 O20 Al8 O18 118.3(2) . . ?
 O20 Al8 O18 117.0(2) . 3_655 ?
 O20 Al8 O21 101.3(2) . . ?
 O28 S2 C48 107.6(3) . . ?
 O28 S2 N2 107.8(7) . . ?
 O29 S2 O28 119.5(4) . . ?
 O29 S2 C48 108.1(4) . . ?
 O29 S2 N2 107.3(7) . . ?
 N2 S2 C48 105.8(4) . . ?
 Al1 O2 Pb1 102.74(19) . . ?
 Al1 O2 Pb1 102.74(19) 3_655 . ?
 Al1 O2 Pb1 102.74(19) 4_565 . ?
 Al1 O2 Pb1 102.74(19) 2_665 . ?
 Al1 O2 Al1 87.21(8) . 4_565 ?
 Al1 O2 Al1 87.21(8) 4_565 2_665 ?
 Al1 O2 Al1 87.21(8) 3_655 2_665 ?
 Al1 O2 Al1 87.21(8) . 3_655 ?
 Al1 O2 Al1 154.5(4) 4_565 3_655 ?
 Al1 O2 Al1 154.5(4) . 2_665 ?
 O2 O2 Pb1 0(8) 4_565 . ?
 O2 O2 Pb1 0(8) 3_655 . ?
 O2 O2 Pb1 0(8) 2_665 . ?
 O2 O2 Al1 0(10) 3_655 4_565 ?
 O2 O2 Al1 0(10) 3_655 3_655 ?
 O2 O2 Al1 0(10) 4_565 3_655 ?
 O2 O2 Al1 0(10) 2_665 3_655 ?
 O2 O2 Al1 0(10) 4_565 . ?
 O2 O2 Al1 0(10) 2_665 4_565 ?
 O2 O2 Al1 0(10) 4_565 2_665 ?
 O2 O2 Al1 0(10) 4_565 4_565 ?
 O2 O2 Al1 0(10) 3_655 2_665 ?
 O2 O2 Al1 0(10) 3_655 . ?
 O2 O2 Al1 0(10) 2_665 . ?
 O2 O2 Al1 0(10) 2_665 2_665 ?
 O2 O2 O2 0(10) 3_655 2_665 ?
 O2 O2 O2 0(10) 4_565 3_655 ?
 O2 O2 O2 0(10) 4_565 2_665 ?
 Al8 O19 Pb3 103.5(2) . . ?
 Al8 O19 Pb3 103.5(2) 4_565 . ?
 Al8 O19 Pb3 103.5(2) 3_655 . ?
 Al8 O19 Pb3 103.5(2) 2_665 . ?
 Al8 O19 Al8 86.87(10) 3_655 2_665 ?
 Al8 O19 Al8 86.87(10) . 3_655 ?
 Al8 O19 Al8 153.0(4) 3_655 4_565 ?
 Al8 O19 Al8 86.87(10) . 4_565 ?
 Al8 O19 Al8 153.0(4) . 2_665 ?
 Al8 O19 Al8 86.88(10) 4_565 2_665 ?
 Al1 O4 Al1 104.4(2) . 3_655 ?
 Al2 O4 Al1 128.3(2) . . ?
 Al2 O4 Al1 127.0(2) . 3_655 ?
 Al3 O11 Pb2 104.10(17) . . ?
 Al3 O11 Al5 94.91(18) . 4_565 ?
 Al3 O11 Al4 94.18(18) . . ?
 Al5 O11 Pb2 105.22(18) 4_565 . ?
 Al4 O11 Pb2 106.64(18) . . ?
 Al4 O11 Al5 143.5(2) . 4_565 ?
 Al2 O13 Al3 128.3(2) . 3_655 ?
 Al2 O13 Al5 130.6(2) . . ?
 Al3 O13 Al5 101.1(2) 3_655 . ?
 Al1 O3 Al3 128.7(2) . . ?
 Al1 O3 H3 110.0 . . ?
 Al3 O3 H3 108.0 . . ?
 C14 O5 Al2 128.7(4) . . ?
 Al5 O14 Al7 95.5(2) . 4_565 ?
 Al4 O14 Al5 139.3(2) . . ?
 Al4 O14 Al7 95.6(2) . 4_565 ?
 C44 O26 Al7 132.4(5) . . ?
 Al1 O1 Pb1 104.52(18) . . ?
 C15 O1 Pb1 126.7(4) . . ?
 C15 O1 Al1 127.4(4) . . ?
 Al6 O17 Al4 133.6(3) . 3_655 ?
 Al6 O17 Al7 129.1(3) . . ?
 Al7 O17 Al4 97.3(2) . 3_655 ?
 Al3 O9 Pb2 100.51(18) . . ?
 C24 O9 Pb2 125.7(4) . . ?
 C24 O9 Al3 132.6(4) . . ?
 Al6 O18 Al8 127.8(3) . . ?
 Al6 O18 Al8 127.7(3) . 4_565 ?
 Al8 O18 Al8 103.4(3) . 4_565 ?
 Al2 O10 Al3 129.7(2) . . ?
 Al2 O10 Al4 130.2(2) . . ?
 Al3 O10 Al4 100.03(19) . . ?
 Al4 O12 Pb2 102.02(19) . . ?
 C21 O12 Pb2 128.7(4) . . ?
 C21 O12 Al4 128.1(4) . . ?
 Al6 O16 Al5 132.9(2) . . ?
 Al6 O16 Al7 129.5(3) . 4_565 ?
 Al7 O16 Al5 97.7(2) 4_565 . ?
 Al5 O15 Pb2 102.07(19) . 3_655 ?
 C18 O15 Pb2 129.4(4) . 3_655 ?
 C18 O15 Al5 128.6(4) . . ?
 Al7 O21 H21 114.8 . . ?
 Al8 O21 Al7 130.4(2) . . ?
 Al8 O21 H21 114.8 . . ?
 C30 O22 Al6 127.2(5) . . ?
 Al8 O20 Pb3 105.2(2) . . ?
 C27 O20 Pb3 123.1(5) . . ?
 C27 O20 Al8 129.2(5) . . ?
 C30 O23 Pb2 160.0(5) . 3_655 ?
 O5 C14 C11 115.0(6) . . ?
 O6 C14 O5 125.3(6) . . ?
 O6 C14 C11 119.7(5) . . ?
 O9 C24 H24 107.5 . . ?
 O9 C24 C26 110.5(6) . . ?
 O9 C24 C25 109.2(7) . . ?
 C26 C24 H24 107.5 . . ?
 C25 C24 H24 107.5 . . ?
 C25 C24 C26 114.4(9) . . ?
 O22 C30 C31 113.8(7) . . ?
 O23 C30 O22 123.8(6) . . ?
 O23 C30 C31 122.2(7) . . ?
 O12 C21 H21A 107.8 . . ?
 O12 C21 C22 110.6(7) . . ?
 O12 C21 C23 109.8(6) . . ?
 C22 C21 H21A 107.8 . . ?
 C22 C21 C23 112.7(8) . . ?
 C23 C21 H21A 107.8 . . ?
 C4 N1 S1 120.1(8) . . ?
 C3 N1 S1 117.7(7) . . ?
 C3 N1 C4 117.3(9) . . ?
 O1 C15 H15 107.7 . . ?
 O1 C15 C16 110.0(6) . . ?
 C16 C15 H15 107.7 . . ?
 C17 C15 O1 109.8(7) . . ?
 C17 C15 H15 107.7 . . ?
 C17 C15 C16 113.8(7) . . ?
 O26 C44 C45 116.5(7) . . ?
 O27 C44 O26 125.9(7) . . ?
 O27 C44 C45 117.6(6) . . ?
 O15 C18 H18 108.2 . . ?
 O15 C18 C20 108.9(7) . . ?
 O15 C18 C19 110.3(7) . . ?
 C20 C18 H18 108.2 . . ?
 C19 C18 H18 108.2 . . ?
 C19 C18 C20 112.9(10) . . ?
 C48 C49 H49 120.0 . . ?
 C48 C49 C50 120.0 . . ?
 C50 C49 H49 120.0 . . ?
 C49 C48 S2 120.9(3) . . ?
 C47 C48 S2 118.9(3) . . ?
 C47 C48 C49 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C46 C47 C48 120.0 . . ?
 C46 C47 H47 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C47 C46 C45 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C46 C45 C44 119.1(4) . . ?
 C50 C45 C44 120.9(4) . . ?
 C50 C45 C46 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C45 C50 C49 120.0 . . ?
 C45 C50 H50 120.0 . . ?
 C12 C11 C14 121.3(4) . . ?
 C12 C11 C10 120.0 . . ?
 C10 C11 C14 118.7(4) . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C12 C13 C8 120.0 . . ?
 C8 C13 H13 120.0 . . ?
 C13 C8 S1 119.7(3) . . ?
 C9 C8 S1 120.2(3) . . ?
 C9 C8 C13 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C37 N6 S3 115.0(10) . . ?
 C40 N6 S3 115.9(11) . . ?
 C40 N6 C37 118.3(12) . . ?
 C33 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C31 C32 H32 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C34 120.0 . . ?
 C34 C33 H33 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C33 C34 S3 121.0(5) . . ?
 C35 C34 S3 119.0(5) . . ?
 C34 C35 H35 120.0 . . ?
 C36 C35 C34 120.0 . . ?
 C36 C35 H35 120.0 . . ?
 C35 C36 H36 120.0 . . ?
 C35 C36 C31 120.0 . . ?
 C31 C36 H36 120.0 . . ?
 C32 C31 C30 119.6(5) . . ?
 C36 C31 C30 120.4(5) . . ?
 C36 C31 C32 120.0 . . ?
 O20 C27 H27 108.9 . . ?
 O20 C27 C29 108.9(8) . . ?
 O20 C27 C28 109.1(8) . . ?
 C29 C27 H27 108.9 . . ?
 C28 C27 H27 108.9 . . ?
 C28 C27 C29 112.0(9) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C55 N2 S2 114.5(11) . . ?
 C51 N2 S2 118.3(14) . . ?
 C51 N2 C55 118.0(13) . . ?
 N6 S3 C34 106.8(4) . . ?
 O25 S3 N6 105.0(7) . . ?
 O25 S3 C34 105.2(6) . . ?
 O25 S3 O24 123.1(8) . . ?
 O24 S3 N6 107.9(8) . . ?
 O24 S3 C34 108.0(6) . . ?
 N1 C4 H4A 109.0 . . ?
 N1 C4 H4B 109.0 . . ?
 N1 C4 C5 113.1(12) . . ?
 H4A C4 H4B 107.8 . . ?
 C5 C4 H4A 109.0 . . ?
 C5 C4 H4B 109.0 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C21 C23 H23A 109.5 . . ?
 C21 C23 H23B 109.5 . . ?
 C21 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C18 C20 H20A 109.5 . . ?
 C18 C20 H20B 109.5 . . ?
 C18 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C24 C26 H26A 109.5 . . ?
 C24 C26 H26B 109.5 . . ?
 C24 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C18 C19 H19A 109.5 . . ?
 C18 C19 H19B 109.5 . . ?
 C18 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 N6 C37 H37A 108.8 . . ?
 N6 C37 H37B 108.8 . . ?
 H37A C37 H37B 107.7 . . ?
 C38 C37 N6 113.6(15) . . ?
 C38 C37 H37A 108.8 . . ?
 C38 C37 H37B 108.8 . . ?
 N1 C3 H3A 108.6 . . ?
 N1 C3 H3B 108.6 . . ?
 N1 C3 C2 114.7(9) . . ?
 H3A C3 H3B 107.6 . . ?
 C2 C3 H3A 108.6 . . ?
 C2 C3 H3B 108.6 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C64 C65 H65 120.0 . . ?
 C64 C65 C66 120.0 . . ?
 C66 C65 H65 120.0 . . ?
 C65 C64 C63 120.0 . . ?
 C65 C64 C60 120.6(6) . . ?
 C63 C64 C60 119.4(6) . . ?
 C64 C63 H63 120.0 . . ?
 C64 C63 C67 120.0 . . ?
 C67 C63 H63 120.0 . . ?
 C63 C67 H67 120.0 . . ?
 N5 C67 C63 120.0 . . ?
 N5 C67 H67 120.0 . . ?
 C66 N5 C67 120.0 . . ?
 C65 C66 H66 120.0 . . ?
 N5 C66 C65 120.0 . . ?
 N5 C66 H66 120.0 . . ?
 C3 C2 H2A 108.9 . . ?
 C3 C2 H2B 108.9 . . ?
 C3 C2 C1 113.2(10) . . ?
 H2A C2 H2B 107.7 . . ?
 C1 C2 H2A 108.9 . . ?
 C1 C2 H2B 108.9 . . ?
 N6 C40 H40A 107.3 . . ?
 N6 C40 H40B 107.3 . . ?
 H40A C40 H40B 106.9 . . ?
 C41 C40 N6 120.0(15) . . ?
 C41 C40 H40A 107.3 . . ?
 C41 C40 H40B 107.3 . . ?
 N2 C55 H55A 107.4 . . ?
 N2 C55 H55B 107.4 . . ?
 N2 C55 C56 119.8(15) . . ?
 H55A C55 H55B 106.9 . . ?
 C56 C55 H55A 107.4 . . ?
 C56 C55 H55B 107.4 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 N2 C51 H51A 108.6 . . ?
 N2 C51 H51B 108.6 . . ?
 N2 C51 C52 114.9(14) . . ?
 H51A C51 H51B 107.5 . . ?
 C52 C51 H51A 108.6 . . ?
 C52 C51 H51B 108.6 . . ?
 C55 C56 H56A 108.5 . . ?
 C55 C56 H56B 108.5 . . ?
 C55 C56 C57 115.0(18) . . ?
 H56A C56 H56B 107.5 . . ?
 C57 C56 H56A 108.5 . . ?
 C57 C56 H56B 108.5 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 C43 110.5(15) . . ?
 C40 C41 C42 128(2) . . ?
 H41A C41 H41B 108.1 . . ?
 C43 C41 H41A 109.5 . . ?
 C43 C41 H41B 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C60 C61 H61 120.0 . . ?
 C60 C61 C62 120.0 . . ?
 C62 C61 H61 120.0 . . ?
 C61 C60 C64 121.2(8) . . ?
 C61 C60 C59 120.0 . . ?
 C59 C60 C64 118.8(8) . . ?
 C60 C59 H59 120.0 . . ?
 C58 C59 C60 120.0 . . ?
 C58 C59 H59 120.0 . . ?
 C59 C58 H58 120.0 . . ?
 C59 C58 N4 120.0 . . ?
 N4 C58 H58 120.0 . . ?
 C62 N4 C58 120.0 . . ?
 C61 C62 H62 120.0 . . ?
 N4 C62 C61 120.0 . . ?
 N4 C62 H62 120.0 . . ?
 C51 C52 H52A 108.3 . . ?
 C51 C52 H52B 108.3 . . ?
 C51 C52 H52C 108.6 . . ?
 C51 C52 H52D 108.6 . . ?
 C51 C52 C54 116.0(17) . . ?
 H52A C52 H52B 107.4 . . ?
 H52C C52 H52D 107.6 . . ?
 C54 C52 H52A 108.3 . . ?
 C54 C52 H52B 108.3 . . ?
 C53 C52 C51 114.5(16) . . ?
 C53 C52 H52C 108.6 . . ?
 C53 C52 H52D 108.6 . . ?
 C41 C43 H43A 109.5 . . ?
 C41 C43 H43B 109.5 . . ?
 C41 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 C37 C38 C39 105.2(16) . . ?
 C37 C38 H38A 110.7 . . ?
 C37 C38 H38B 110.7 . . ?
 C39 C38 H38A 110.7 . . ?
 C39 C38 H38B 110.7 . . ?
 H38A C38 H38B 108.8 . . ?
 H7A C7 H7B 109.4 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.4 . . ?
 C5 C7 H7A 111.2 . . ?
 C5 C7 H7B 113.4 . . ?
 C5 C7 H7C 103.6 . . ?
 C4 C5 H5A 108.9 . . ?
 C4 C5 H5B 108.9 . . ?
 C4 C5 C6 170(3) . . ?
 C7 C5 C4 113.3(16) . . ?
 C7 C5 H5A 108.9 . . ?
 C7 C5 H5B 108.9 . . ?
 H5A C5 H5B 107.7 . . ?
 C52 C54 H54A 111.0 . . ?
 C52 C54 H54B 110.5 . . ?
 C52 C54 H54C 107.0 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.4 . . ?
 H54B C54 H54C 109.4 . . ?
 C56 C57 H57A 109.5 . . ?
 C56 C57 H57B 109.5 . . ?
 C56 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C52 C53 H53A 109.2 . . ?
 C52 C53 H53B 110.2 . . ?
 C52 C53 H53C 109.0 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C5 C6 H6A 109.4 . . ?
 C5 C6 H6B 109.4 . . ?
 C5 C6 H6C 109.6 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 O1 C15 C16 93.7(7) . . . . ?
 Pb1 O1 C15 C17 -32.2(9) . . . . ?
 Pb2 Al5 O13 Al2 151.8(3) 3_655 . . . ?
 Pb2 Al5 O13 Al3 -25.77(18) 3_655 . . 3_655 ?
 Pb2 Al5 O14 Al4 -161.3(2) 3_655 . . . ?
 Pb2 Al5 O14 Al7 93.6(3) 3_655 . . 4_565 ?
 Pb2 Al5 O16 Al6 40.2(3) 3_655 . . . ?
 Pb2 Al5 O16 Al7 -140.98(15) 3_655 . . 4_565 ?
 Pb2 Al5 O15 C18 178.5(6) 3_655 . . . ?
 Pb2 O9 C24 C26 63.9(8) . . . . ?
 Pb2 O9 C24 C25 -62.8(10) . . . . ?
 Pb2 O12 C21 C22 109.8(7) . . . . ?
 Pb2 O12 C21 C23 -15.2(10) . . . . ?
 Pb2 O15 C18 C20 56.2(9) 3_655 . . . ?
 Pb2 O15 C18 C19 -68.3(10) 3_655 . . . ?
 Pb2 O23 C30 O22 37.5(19) 3_655 . . . ?
 Pb2 O23 C30 C31 -139.3(12) 3_655 . . . ?
 Pb3 O20 C27 C29 -86.8(9) . . . . ?
 Pb3 O20 C27 C28 35.8(10) . . . . ?
 Al1 O1 C15 C16 -70.6(8) . . . . ?
 Al1 O1 C15 C17 163.4(6) . . . . ?
 Al2 O5 C14 O6 -7.2(10) . . . . ?
 Al2 O5 C14 C11 172.4(4) . . . . ?
 Al3 O9 C24 C26 -131.0(7) . . . . ?
 Al3 O9 C24 C25 102.2(10) . . . . ?
 Al5 Al3 O11 Pb2 107.1(2) 4_565 . . . ?
 Al5 Al3 O11 Al4 -144.6(2) 4_565 . . . ?
 Al5 Al3 O3 Al1 65.9(3) 4_565 . . . ?
 Al5 Al3 O9 Pb2 -40.78(15) 4_565 . . . ?
 Al5 Al3 O9 C24 151.5(5) 4_565 . . . ?
 Al5 Al3 O10 Al2 -138.9(2) 4_565 . . . ?
 Al5 Al3 O10 Al4 42.5(2) 4_565 . . . ?
 Al5 O15 C18 C20 -122.0(7) . . . . ?
 Al5 O15 C18 C19 113.6(8) . . . . ?
 Al4 O12 C21 C22 -85.0(8) . . . . ?
 Al4 O12 C21 C23 150.0(7) . . . . ?
 S1 N1 C4 C5 -122.4(10) . . . . ?
 S1 N1 C3 C2 100.4(11) . . . . ?
 S1 C8 C9 C10 176.6(4) . . . . ?
 Al6 O22 C30 O23 -27.4(10) . . . . ?
 Al6 O22 C30 C31 149.6(5) . . . . ?
 Al7 Al5 O13 Al2 -33.0(4) 4_565 . . . ?
 Al7 Al5 O13 Al3 149.50(14) 4_565 . . 3_655 ?
 Al7 Al5 O14 Al4 105.1(4) 4_565 . . . ?
 Al7 Al5 O16 Al6 -178.8(5) 4_565 . . . ?
 Al7 Al5 O15 Pb2 -130.16(12) 4_565 . . 3_655 ?
 Al7 Al5 O15 C18 48.4(6) 4_565 . . . ?
 Al7 Al4 O14 Al5 -105.1(4) 4_565 . . . ?
 Al7 Al4 O10 Al2 32.0(4) 4_565 . . . ?
 Al7 Al4 O10 Al3 -149.36(14) 4_565 . . . ?
 Al7 Al4 O12 Pb2 128.39(13) 4_565 . . . ?
 Al7 Al4 O12 C21 -39.8(6) 4_565 . . . ?
 Al7 O26 C44 O27 -10.1(12) . . . . ?
 Al7 O26 C44 C45 167.3(4) . . . . ?
 Al8 O20 C27 C29 72.7(10) . . . . ?
 Al8 O20 C27 C28 -164.8(7) . . . . ?
 S2 C48 C47 C46 -175.4(4) . . . . ?
 S2 N2 C55 C56 109.4(16) . . . . ?
 S2 N2 C51 C52 -123.6(16) . . . . ?
 O2 Al1 O4 Al1 -17.1(2) . . . 3_655 ?
 O2 Al1 O4 Al1 -17.1(2) 4_565 . . 3_655 ?
 O2 Al1 O4 Al1 -17.1(2) 3_655 . . 3_655 ?
 O2 Al1 O4 Al1 -17.1(2) 2_665 . . 3_655 ?
 O2 Al1 O4 Al2 169.1(3) . . . . ?
 O2 Al1 O4 Al2 169.1(3) 4_565 . . . ?
 O2 Al1 O4 Al2 169.1(3) 2_665 . . . ?
 O2 Al1 O4 Al2 169.1(3) 3_655 . . . ?
 O2 Al1 O1 Pb1 -0.54(13) 3_655 . . . ?
 O2 Al1 O1 Pb1 -0.54(13) 4_565 . . . ?
 O2 Al1 O1 Pb1 -0.54(13) . . . . ?
 O2 Al1 O1 Pb1 -0.54(13) 2_665 . . . ?
 O2 Al1 O1 C15 166.6(5) 3_655 . . . ?
 O2 Al1 O1 C15 166.6(5) . . . . ?
 O2 Al1 O1 C15 166.6(5) 4_565 . . . ?
 O2 Al1 O1 C15 166.6(5) 2_665 . . . ?
 O19 Al8 O18 Al6 172.6(3) . . . . ?
 O19 Al8 O18 Al8 -18.6(3) . . . 4_565 ?
 O19 Al8 O20 Pb3 0.48(18) . . . . ?
 O19 Al8 O20 C27 -161.7(7) . . . . ?
 O4 Al1 O4 Al1 -91.6(2) 4_565 . . 3_655 ?
 O4 Al1 O4 Al2 94.5(3) 4_565 . . . ?
 O4 Al1 O3 Al3 61.8(3) . . . . ?
 O4 Al1 O3 Al3 -63.2(3) 4_565 . . . ?
 O4 Al1 O1 Pb1 -79.9(2) . . . . ?
 O4 Al1 O1 Pb1 78.0(2) 4_565 . . . ?
 O4 Al1 O1 C15 87.2(5) . . . . ?
 O4 Al1 O1 C15 -114.9(5) 4_565 . . . ?
 O4 Al2 O13 Al3 -35.2(3) . . . 3_655 ?
 O4 Al2 O13 Al5 147.8(3) . . . . ?
 O4 Al2 O5 C14 62.9(6) . . . . ?
 O4 Al2 O10 Al3 33.8(3) . . . . ?
 O4 Al2 O10 Al4 -148.0(3) . . . . ?
 O11 Al3 O9 Pb2 0.49(17) . . . . ?
 O11 Al3 O9 C24 -167.2(5) . . . . ?
 O11 Al3 O10 Al2 -170.5(3) . . . . ?
 O11 Al3 O10 Al4 10.85(18) . . . . ?
 O11 Al5 O13 Al2 -171.7(3) 3_655 . . . ?
 O11 Al5 O13 Al3 10.73(19) 3_655 . . 3_655 ?
 O11 Al5 O14 Al4 36.2(13) 3_655 . . . ?
 O11 Al5 O14 Al7 -69.0(11) 3_655 . . 4_565 ?
 O11 Al5 O16 Al6 0.3(4) 3_655 . . . ?
 O11 Al5 O16 Al7 179.11(19) 3_655 . . 4_565 ?
 O11 Al5 O15 Pb2 3.73(17) 3_655 . . 3_655 ?
 O11 Al5 O15 C18 -177.7(6) 3_655 . . . ?
 O11 Al4 O14 Al5 -39.5(13) . . . . ?
 O11 Al4 O14 Al7 65.6(11) . . . 4_565 ?
 O11 Al4 O10 Al2 170.6(3) . . . . ?
 O11 Al4 O10 Al3 -10.85(18) . . . . ?
 O11 Al4 O12 Pb2 -4.69(17) . . . . ?
 O11 Al4 O12 C21 -172.9(5) . . . . ?
 O13 Al2 O4 Al1 33.0(3) . . . 3_655 ?
 O13 Al2 O4 Al1 -154.5(2) . . . . ?
 O13 Al2 O5 C14 -58.2(6) . . . . ?
 O13 Al2 O10 Al3 155.3(3) . . . . ?
 O13 Al2 O10 Al4 -26.5(3) . . . . ?
 O13 Al3 O11 Pb2 117.22(19) 4_565 . . . ?
 O13 Al3 O11 Al5 10.16(18) 4_565 . . 4_565 ?
 O13 Al3 O11 Al4 -134.45(19) 4_565 . . . ?
 O13 Al3 O3 Al1 61.9(3) 4_565 . . . ?
 O13 Al3 O9 Pb2 -79.4(2) 4_565 . . . ?
 O13 Al3 O9 C24 112.9(5) 4_565 . . . ?
 O13 Al3 O10 Al2 -95.3(3) 4_565 . . . ?
 O13 Al3 O10 Al4 86.1(2) 4_565 . . . ?
 O13 Al5 O14 Al4 -39.6(4) . . . . ?
 O13 Al5 O14 Al7 -144.73(18) . . . 4_565 ?
 O13 Al5 O16 Al6 -77.9(4) . . . . ?
 O13 Al5 O16 Al7 100.9(3) . . . 4_565 ?
 O13 Al5 O15 Pb2 82.3(2) . . . 3_655 ?
 O13 Al5 O15 C18 -99.2(6) . . . . ?
 O3 Al1 O4 Al1 168.79(18) . . . 3_655 ?
 O3 Al1 O4 Al2 -5.0(3) . . . . ?
 O3 Al1 O1 Pb1 179.01(17) . . . . ?
 O3 Al1 O1 C15 -13.9(5) . . . . ?
 O3 Al3 O9 Pb2 -178.95(16) . . . . ?
 O3 Al3 O9 C24 13.3(6) . . . . ?
 O3 Al3 O10 Al2 2.6(3) . . . . ?
 O3 Al3 O10 Al4 -175.97(18) . . . . ?
 O5 Al2 O4 Al1 -87.8(3) . . . 3_655 ?
 O5 Al2 O4 Al1 84.7(3) . . . . ?
 O5 Al2 O13 Al3 85.8(3) . . . 3_655 ?
 O5 Al2 O13 Al5 -91.1(3) . . . . ?
 O5 Al2 O10 Al3 -85.0(3) . . . . ?
 O5 Al2 O10 Al4 93.2(3) . . . . ?
 O5 C14 C11 C12 6.4(7) . . . . ?
 O5 C14 C11 C10 -174.9(4) . . . . ?
 O14 Al5 O13 Al2 -2.4(3) . . . . ?
 O14 Al5 O13 Al3 -179.9(2) . . . 3_655 ?
 O14 Al5 O16 Al6 -170.2(4) . . . . ?
 O14 Al5 O16 Al7 8.54(19) . . . 4_565 ?
 O14 Al5 O15 Pb2 -174.48(17) . . . 3_655 ?
 O14 Al5 O15 C18 4.0(6) . . . . ?
 O14 Al4 O10 Al2 1.4(3) . . . . ?
 O14 Al4 O10 Al3 -180.0(2) . . . . ?
 O14 Al4 O12 Pb2 173.01(18) . . . . ?
 O14 Al4 O12 C21 4.8(6) . . . . ?
 O14 Al7 O26 C44 -171.4(6) 3_655 . . . ?
 O14 Al7 O17 Al4 8.96(19) 3_655 . . 3_655 ?
 O14 Al7 O17 Al6 -171.5(3) 3_655 . . . ?
 O26 Al7 O17 Al4 -82.6(3) . . . 3_655 ?
 O26 Al7 O17 Al6 97.0(3) . . . . ?
 O26 Al7 O21 Al8 -176.6(3) . . . . ?
 O26 C44 C45 C46 -165.5(5) . . . . ?
 O26 C44 C45 C50 12.3(8) . . . . ?
 O1 Al1 O4 Al1 64.3(3) . . . 3_655 ?
 O1 Al1 O4 Al2 -109.5(3) . . . . ?
 O1 Al1 O3 Al3 178.9(3) . . . . ?
 O17 Al4 O14 Al5 -96.3(4) 4_565 . . . ?
 O17 Al4 O14 Al7 8.80(18) 4_565 . . 4_565 ?
 O17 Al4 O10 Al2 88.2(4) 4_565 . . . ?
 O17 Al4 O10 Al3 -93.2(3) 4_565 . . . ?
 O17 Al4 O12 Pb2 85.1(2) 4_565 . . . ?
 O17 Al4 O12 C21 -83.1(6) 4_565 . . . ?
 O17 Al6 O18 Al8 158.8(3) . . . 4_565 ?
 O17 Al6 O18 Al8 -35.0(4) . . . . ?
 O17 Al6 O16 Al5 22.6(4) . . . . ?
 O17 Al6 O16 Al7 -155.9(3) . . . 4_565 ?
 O17 Al6 O22 C30 -48.9(6) . . . . ?
 O17 Al7 O26 C44 -87.0(7) . . . . ?
 O17 Al7 O21 Al8 -60.0(4) . . . . ?
 O9 Al3 O11 Pb2 -0.54(19) . . . . ?
 O9 Al3 O11 Al5 -107.59(19) . . . 4_565 ?
 O9 Al3 O11 Al4 107.79(19) . . . . ?
 O9 Al3 O3 Al1 -179.7(3) . . . . ?
 O9 Al3 O10 Al2 104.7(3) . . . . ?
 O9 Al3 O10 Al4 -73.9(2) . . . . ?
 O18 Al6 O17 Al4 -146.0(3) . . . 3_655 ?
 O18 Al6 O17 Al7 34.6(4) . . . . ?
 O18 Al6 O16 Al5 145.1(3) . . . . ?
 O18 Al6 O16 Al7 -33.3(4) . . . 4_565 ?
 O18 Al6 O22 C30 -164.9(6) . . . . ?
 O18 Al8 O18 Al6 96.4(4) 3_655 . . . ?
 O18 Al8 O18 Al8 -94.8(3) 3_655 . . 4_565 ?
 O18 Al8 O21 Al7 -61.4(4) 3_655 . . . ?
 O18 Al8 O21 Al7 59.7(4) . . . . ?
 O18 Al8 O20 Pb3 -78.0(3) . . . . ?
 O18 Al8 O20 Pb3 78.7(3) 3_655 . . . ?
 O18 Al8 O20 C27 119.8(7) . . . . ?
 O18 Al8 O20 C27 -83.5(7) 3_655 . . . ?
 O10 Al2 O4 Al1 -32.3(3) . . . . ?
 O10 Al2 O4 Al1 155.2(2) . . . 3_655 ?
 O10 Al2 O13 Al3 -156.0(3) . . . 3_655 ?
 O10 Al2 O13 Al5 27.1(4) . . . . ?
 O10 Al2 O5 C14 -179.0(5) . . . . ?
 O10 Al3 O11 Pb2 -118.69(19) . . . . ?
 O10 Al3 O11 Al5 134.25(19) . . . 4_565 ?
 O10 Al3 O11 Al4 -10.36(17) . . . . ?
 O10 Al3 O3 Al1 -60.8(3) . . . . ?
 O10 Al3 O9 Pb2 81.6(2) . . . . ?
 O10 Al3 O9 C24 -86.2(6) . . . . ?
 O10 Al4 O14 Al5 39.9(4) . . . . ?
 O10 Al4 O14 Al7 144.98(18) . . . 4_565 ?
 O10 Al4 O12 Pb2 -83.9(2) . . . . ?
 O10 Al4 O12 C21 107.9(5) . . . . ?
 O12 Al4 O14 Al5 152.7(4) . . . . ?
 O12 Al4 O14 Al7 -102.2(2) . . . 4_565 ?
 O12 Al4 O10 Al2 -106.7(3) . . . . ?
 O12 Al4 O10 Al3 71.9(2) . . . . ?
 O16 Al5 O13 Al2 -89.0(4) . . . . ?
 O16 Al5 O13 Al3 93.5(3) . . . 3_655 ?
 O16 Al5 O14 Al4 97.0(4) . . . . ?
 O16 Al5 O14 Al7 -8.18(19) . . . 4_565 ?
 O16 Al5 O15 Pb2 -87.2(2) . . . 3_655 ?
 O16 Al5 O15 C18 91.3(6) . . . . ?
 O16 Al6 O17 Al4 -23.3(4) . . . 3_655 ?
 O16 Al6 O17 Al7 157.3(3) . . . . ?
 O16 Al6 O18 Al8 -159.7(3) . . . . ?
 O16 Al6 O18 Al8 34.1(4) . . . 4_565 ?
 O16 Al6 O22 C30 75.9(6) . . . . ?
 O16 Al7 O26 C44 104.1(6) 3_655 . . . ?
 O16 Al7 O17 Al4 86.2(3) 3_655 . . 3_655 ?
 O16 Al7 O17 Al6 -94.2(3) 3_655 . . . ?
 O16 Al7 O21 Al8 62.1(4) 3_655 . . . ?
 O6 C14 C11 C12 -174.1(5) . . . . ?
 O6 C14 C11 C10 4.7(8) . . . . ?
 O15 Al5 O13 Al2 105.5(3) . . . . ?
 O15 Al5 O13 Al3 -72.0(2) . . . 3_655 ?
 O15 Al5 O14 Al4 -153.4(4) . . . . ?
 O15 Al5 O14 Al7 101.4(2) . . . 4_565 ?
 O15 Al5 O16 Al6 87.6(4) . . . . ?
 O15 Al5 O16 Al7 -93.6(2) . . . 4_565 ?
 O21 Al7 O26 C44 8.7(7) . . . . ?
 O21 Al7 O17 Al4 -177.4(2) . . . 3_655 ?
 O21 Al7 O17 Al6 2.2(3) . . . . ?
 O21 Al8 O18 Al6 -1.9(3) . . . . ?
 O21 Al8 O18 Al8 166.9(2) . . . 4_565 ?
 O21 Al8 O20 Pb3 179.7(2) . . . . ?
 O21 Al8 O20 C27 17.5(7) . . . . ?
 O22 Al6 O17 Al4 101.3(4) . . . 3_655 ?
 O22 Al6 O17 Al7 -78.1(4) . . . . ?
 O22 Al6 O18 Al8 79.3(3) . . . . ?
 O22 Al6 O18 Al8 -86.9(3) . . . 4_565 ?
 O22 Al6 O16 Al5 -98.9(4) . . . . ?
 O22 Al6 O16 Al7 82.7(4) . . . 4_565 ?
 O22 C30 C31 C32 176.8(5) . . . . ?
 O22 C30 C31 C36 -3.5(8) . . . . ?
 O20 Al8 O18 Al6 -107.8(3) . . . . ?
 O20 Al8 O18 Al8 61.1(3) . . . 4_565 ?
 O20 Al8 O21 Al7 179.9(3) . . . . ?
 O23 C30 C31 C32 -6.2(9) . . . . ?
 O23 C30 C31 C36 173.5(6) . . . . ?
 O8 S1 N1 C4 162.0(7) . . . . ?
 O8 S1 N1 C3 -43.7(7) . . . . ?
 O8 S1 C8 C13 -158.4(4) . . . . ?
 O8 S1 C8 C9 24.9(4) . . . . ?
 O7 S1 N1 C4 31.5(8) . . . . ?
 O7 S1 N1 C3 -174.1(6) . . . . ?
 O7 S1 C8 C13 -28.8(4) . . . . ?
 O7 S1 C8 C9 154.5(4) . . . . ?
 C14 C11 C12 C13 178.8(5) . . . . ?
 C14 C11 C10 C9 -178.8(5) . . . . ?
 O28 S2 C48 C49 20.3(5) . . . . ?
 O28 S2 C48 C47 -164.3(4) . . . . ?
 O28 S2 N2 C55 -43.9(10) . . . . ?
 O28 S2 N2 C51 169.7(8) . . . . ?
 O29 S2 C48 C49 150.6(4) . . . . ?
 O29 S2 C48 C47 -34.0(4) . . . . ?
 O29 S2 N2 C55 -173.8(9) . . . . ?
 O29 S2 N2 C51 39.8(10) . . . . ?
 O27 C44 C45 C46 12.2(9) . . . . ?
 O27 C44 C45 C50 -170.0(6) . . . . ?
 N1 S1 C8 C13 85.9(4) . . . . ?
 N1 S1 C8 C9 -90.8(4) . . . . ?
 N1 C4 C5 C7 170.2(13) . . . . ?
 N1 C4 C5 C6 67(19) . . . . ?
 N1 C3 C2 C1 -174.0(12) . . . . ?
 C44 C45 C50 C49 -177.8(5) . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C48 S2 N2 C55 71.0(10) . . . . ?
 C48 S2 N2 C51 -75.4(10) . . . . ?
 C48 C49 C50 C45 0.0 . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 C46 C45 C44 177.8(5) . . . . ?
 C47 C46 C45 C50 0.0 . . . . ?
 C46 C45 C50 C49 0.0 . . . . ?
 C50 C49 C48 S2 175.4(4) . . . . ?
 C50 C49 C48 C47 0.0 . . . . ?
 C11 C12 C13 C8 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C13 C8 S1 -176.7(4) . . . . ?
 C12 C13 C8 C9 0.0 . . . . ?
 C13 C8 C9 C10 0.0 . . . . ?
 C8 S1 N1 C4 -83.5(7) . . . . ?
 C8 S1 N1 C3 70.8(7) . . . . ?
 C8 C9 C10 C11 0.0 . . . . ?
 C10 C11 C12 C13 0.0 . . . . ?
 N6 C37 C38 C39 176.8(14) . . . . ?
 N6 C40 C41 C43 -173.7(15) . . . . ?
 N6 C40 C41 C42 51(4) . . . . ?
 C32 C33 C34 C35 0.0 . . . . ?
 C32 C33 C34 S3 -179.8(5) . . . . ?
 C33 C32 C31 C30 179.7(6) . . . . ?
 C33 C32 C31 C36 0.0 . . . . ?
 C33 C34 C35 C36 0.0 . . . . ?
 C33 C34 S3 N6 -92.9(7) . . . . ?
 C33 C34 S3 O25 18.3(7) . . . . ?
 C33 C34 S3 O24 151.3(7) . . . . ?
 C34 C35 C36 C31 0.0 . . . . ?
 C35 C34 S3 N6 87.3(7) . . . . ?
 C35 C34 S3 O25 -161.5(6) . . . . ?
 C35 C34 S3 O24 -28.4(8) . . . . ?
 C35 C36 C31 C30 -179.7(6) . . . . ?
 C35 C36 C31 C32 0.0 . . . . ?
 C31 C32 C33 C34 0.0 . . . . ?
 N2 S2 C48 C49 -94.7(7) . . . . ?
 N2 S2 C48 C47 80.7(7) . . . . ?
 N2 C55 C56 C57 -174.9(16) . . . . ?
 N2 C51 C52 C54 173(3) . . . . ?
 N2 C51 C52 C53 50(4) . . . . ?
 S3 N6 C37 C38 117.5(13) . . . . ?
 S3 N6 C40 C41 -130.7(14) . . . . ?
 S3 C34 C35 C36 179.8(5) . . . . ?
 C4 N1 C3 C2 -104.5(13) . . . . ?
 C37 N6 S3 C34 71.4(10) . . . . ?
 C37 N6 S3 O25 -39.9(10) . . . . ?
 C37 N6 S3 O24 -172.7(10) . . . . ?
 C37 N6 C40 C41 86.6(17) . . . . ?
 C3 N1 C4 C5 83.2(12) . . . . ?
 C65 C64 C63 C67 0.0 . . . . ?
 C65 C64 C60 C61 -146.7(5) . . . . ?
 C65 C64 C60 C59 34.4(8) . . . . ?
 C64 C65 C66 N5 0.0 . . . . ?
 C64 C63 C67 N5 0.0 . . . . ?
 C64 C60 C59 C58 178.9(8) . . . . ?
 C63 C64 C60 C61 33.3(8) . . . . ?
 C63 C64 C60 C59 -145.6(5) . . . . ?
 C63 C67 N5 C66 0.0 . . . . ?
 C67 N5 C66 C65 0.0 . . . . ?
 C66 C65 C64 C63 0.0 . . . . ?
 C66 C65 C64 C60 -180.0(8) . . . . ?
 C40 N6 S3 C34 -72.5(11) . . . . ?
 C40 N6 S3 O25 176.2(10) . . . . ?
 C40 N6 S3 O24 43.3(11) . . . . ?
 C40 N6 C37 C38 -99.5(16) . . . . ?
 C55 N2 C51 C52 91.2(19) . . . . ?
 C51 N2 C55 C56 -104.1(17) . . . . ?
 C61 C60 C59 C58 0.0 . . . . ?
 C60 C64 C63 C67 180.0(7) . . . . ?
 C60 C61 C62 N4 0.0 . . . . ?
 C60 C59 C58 N4 0.0 . . . . ?
 C59 C58 N4 C62 0.0 . . . . ?
 C58 N4 C62 C61 0.0 . . . . ?
 C62 C61 C60 C64 -178.8(8) . . . . ?
 C62 C61 C60 C59 0.0 . . . . ?

_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 0.008 0.025 0.388 21.3 0.0 ?
 2 -0.008 -0.025 0.612 21.3 0.0 ?
 3 0.042 0.214 0.082 56.5 2.3 ?
 4 0.025 0.492 0.388 21.3 0.0 ?
 5 -0.025 0.508 0.612 21.3 0.0 ?
 6 -0.042 0.786 0.918 56.5 2.9 ?
 7 0.214 0.458 0.082 56.5 3.5 ?
 8 0.286 0.042 0.082 56.5 1.9 ?
 9 0.250 0.250 0.613 86.0 31.2 ?
 10 0.250 0.750 0.000 82.5 8.9 ?
 11 0.250 0.750 0.500 17.0 0.0 ?
 12 0.458 0.286 0.082 56.5 3.0 ?
 13 0.475 0.008 0.388 21.3 0.0 ?
 14 0.492 0.475 0.388 21.3 0.0 ?
 15 0.508 0.525 0.612 21.3 0.0 ?
 16 0.542 0.714 -0.082 56.5 2.2 ?
 17 0.525 0.992 0.612 21.3 0.0 ?
 18 0.714 0.958 -0.082 56.5 3.4 ?
 19 0.786 0.542 0.918 56.5 1.9 ?
 20 0.750 0.750 0.387 86.0 31.0 ?
 21 0.750 0.250 0.000 82.5 8.9 ?
 22 0.750 0.250 0.500 17.0 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.731
_oxdiff_exptl_absorpt_empirical_full_min  0.546
# start Validation Reply Form
_vrf_PLAT242_SAlOC-1@G12
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of        C24 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
# end Validation Reply Form