data_SAlOC-1@G4
_audit_creation_date               2024-08-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C216 H362 Al32 N12 O110 Pb6 S12, 3(C10 H18 O)'
_chemical_formula_sum              'C246 H416 Al32 N12 O113 Pb6 S12'
_chemical_formula_weight           7841.10
_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                     30.0800(2)
_cell_length_b                     30.0800(2)
_cell_length_c                     19.6522(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17781.4(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      25298
_cell_measurement_temperature      99.97(10)
_cell_measurement_theta_max        59.8360
_cell_measurement_theta_min        2.3850
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.144
_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      1.465
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7960
_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    0.0367
_diffrn_reflns_av_unetI/netI       0.0346
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -33
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              50077
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          52.047
_diffrn_reflns_theta_max           52.047
_diffrn_reflns_theta_min           2.554
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.97(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      0.00  27.00   0.50    0.05    --   -0.62 -99.00-120.00   54
  2  ω     10.00  69.00   0.50    0.05    --   -0.62  57.00-120.00  118
  3  ω   -153.00 -61.00   0.50    0.20    --  -77.88 -44.00 -90.00  184
  4  ω   -137.00-105.00   0.50    0.20    --  -77.88 -99.00   0.00   64
  5  ω   -141.00 -97.00   0.50    0.20    --  -77.88 -99.00  30.00   88
  6  ω   -147.00 -84.00   0.50    0.20    --  -77.88-125.00   0.00  126
  7  ω   -101.00 -76.00   0.50    0.20    --  -77.88-130.00  41.00   50
  8  ω   -150.00-120.00   0.50    0.20    --  -77.88-130.00  41.00   60
;
_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        -0.0092097000
_diffrn_orient_matrix_UB_12        0.0367431000
_diffrn_orient_matrix_UB_13        -0.0357383000
_diffrn_orient_matrix_UB_21        -0.0435186000
_diffrn_orient_matrix_UB_22        -0.0069882000
_diffrn_orient_matrix_UB_23        0.0095152000
_diffrn_orient_matrix_UB_31        0.0014929000
_diffrn_orient_matrix_UB_32        0.0241320000
_diffrn_orient_matrix_UB_33        0.0572800000
_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                  12843
_reflns_number_total               15118
_reflns_odcompleteness_completeness  99.93
_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           1.203
_refine_diff_density_min           -0.713
_refine_diff_density_rms           0.104
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       976
_refine_ls_number_reflns           15118
_refine_ls_number_restraints       469
_refine_ls_R_factor_all            0.0557
_refine_ls_R_factor_gt             0.0481
_refine_ls_restrained_S_all        1.051
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0814P)²+29.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1314
_refine_ls_wR_factor_ref           0.1360
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5BA,H5BB} of C5, H5 of O5, H18 of O18, All C(H,H)
  groups, All C(H,H,H,H) groups
 At 1.5 times of:
  {H36A,H36B,H36C} of C36, {H17A,H17B,H17C} of C17, {H33A,H33B,H33C} of C33,
  {H37A,H37B,H37C} of C37, {H34A,H34B,H34C} of C34, {H42A,H42B,H42C} of C42,
  {H39A,H39B,H39C} of C39, {H31A,H31B,H31C} of C31, {H15A,H15B,H15C} of C15,
  {H40A,H40B,H40C} of C40, {H65A,H65B,H65C} of C65, {H50A,H50B,H50C} of C50,
  {H6A,H6B,H6C} of C6, {H25A,H25B,H25C} of C25, {H1A,H1B,H1C} of C1, {H30A,H30B,
  H30C} of C30, {H66A,H66B,H66C} of C66, H65 of O65, {H56A,H56B,H56C} of C56,
  {H55A,H55B,H55C} of C55, {H7A,H7B,H7C} of C7, {H57A,H57B,H57C} of C57
2. Restrained distances
 C5-C7
 1.5 with sigma of 0.02
 C60-C61
 1.5 with sigma of 0.02
 C59-C60
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C25
 2.5 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C64-C30
 1.5 with sigma of 0.01
 C64-C66
 1.5 with sigma of 0.01
 C30-C66
 2.5 with sigma of 0.02
 O65-C64
 1.4 with sigma of 0.01
3. Rigid bond restraints
 C43, C18, C32, C38, C14, C41, C49, C48, C47, C46, C45, C44, C39, C10, C9, C8,
 C13, C12, C11, C35, C33, C37, C31, C16, C17, C21, C20, C19, C24, C23, C22, C27,
  C34, C36, C42, C28, C15, C53, C4, C52, C3, C65, C40, C29, C2, C51, C50, C5,
 C54, C1, C25, C6, C61, C64, C59, O65, C63, C62, C26, C57, C7, C58, C60, C66,
 C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C30, O12, O13, O28, O29, O1, O2, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O23, O7, O19, O21, O16, O22, O14, O18, O4, O8, O9, O5, O26, O17, O25, O24,
 O15, O6, O20, O10, O27, O11, O2, O3, O29, O28, O1, O12, O13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C43 \\sim C18 \\sim C32 \\sim C38 \\sim C14 \\sim C41 \\sim C49 \\sim C48 \\sim
C47 \\sim C46 \\sim C45 \\sim C44 \\sim C39 \\sim C10 \\sim C9 \\sim C8 \\sim
C13 \\sim C12 \\sim C11 \\sim C35 \\sim C33 \\sim C37 \\sim C31 \\sim C16 \\sim
C17 \\sim C21 \\sim C20 \\sim C19 \\sim C24 \\sim C23 \\sim C22 \\sim C27 \\sim
C34 \\sim C36 \\sim C42 \\sim C28 \\sim C15 \\sim C53 \\sim C4 \\sim C52 \\sim
C3 \\sim C65 \\sim C40 \\sim C29 \\sim C2 \\sim C51 \\sim C50 \\sim C5 \\sim
C54 \\sim C1 \\sim C25 \\sim C6 \\sim C61 \\sim C64 \\sim C59 \\sim O65 \\sim
C63 \\sim C62 \\sim C26 \\sim C57 \\sim C7 \\sim C58 \\sim C60 \\sim C66 \\sim
C55 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C30 \\sim O12 \\sim O13 \\sim O28 \\sim O29 \\sim O1 \\sim O2 \\sim O3: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O23 \\sim O7 \\sim O19 \\sim O21 \\sim O16 \\sim O22 \\sim O14 \\sim O18 \\sim
O4 \\sim O8 \\sim O9 \\sim O5 \\sim O26 \\sim O17 \\sim O25 \\sim O24 \\sim O15
\\sim O6 \\sim O20 \\sim O10 \\sim O27 \\sim O11 \\sim O2 \\sim O3 \\sim O29
\\sim O28 \\sim O1 \\sim O12 \\sim O13: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H5A(0.5) H5BA(0.5) H5BB(0.5) H54C(0.5) H54D(0.5) H54A(0.5)
 H54B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C61(0.75) H61(0.75) C64(0.75)
 C59(0.75) H59A(0.75) H59B(0.75) O65(0.75) H65(0.75) C63(0.75) H63(0.75)
 C62(0.75) H62A(0.75) H62B(0.75) C57(0.75) H57A(0.75) H57B(0.75) H57C(0.75)
 C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C58(0.75) C60(0.75) H60A(0.75) H60B(0.75)
 C66(0.75) H66A(0.75) H66B(0.75) H66C(0.75) C55(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C30(0.75) H30A(0.75)
 H30B(0.75) H30C(0.75)
6.a Riding coordinates:
 O18(H18), O65(H65), C7(H7A,H7B,H7C), C66(H66A,H66B,H66C), C30(H30A,H30B,H30C)
6.b Ternary CH refined with riding coordinates:
 C32(H32), C38(H38), C41(H41), C35(H35), C16(H16), C61(H61)
6.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C53(H53A,H53B), C4(H4A,H4B), C52(H52A,H52B),
 C3(H3A,H3B), C29(H29A,H29B), C2(H2A,H2B), C51(H51A,H51B), C5(H5BA,H5BB),
 C54(H54C,H54D), C54(H54A,H54B), C59(H59A,H59B), C62(H62A,H62B), C26(H26A,H26B),
  C60(H60A,H60B)
6.d Aromatic/amide H refined with riding coordinates:
 O5(H5), C49(H49), C48(H48), C46(H46), C45(H45), C10(H10), C9(H9), C13(H13),
 C12(H12), C21(H21), C20(H20), C24(H24), C23(H23), C5(H5A), C63(H63)
6.e Fitted hexagon refined as free rotating group:
 C49(C48,C47,C46,C45,C44), C10(C9,C8,C13,C12,C11), C21(C20,C19,C24,C23,C22)
6.f Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C31(H31A,H31B,
 H31C), C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C42(H42A,
 H42B,H42C), C15(H15A,H15B,H15C), C65(H65A,H65B,H65C), C40(H40A,H40B,H40C),
 C50(H50A,H50B,H50C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C6(H6A,H6B,H6C),
 C57(H57A,H57B,H57C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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
 Pb2 Pb 0.69657(2) 0.97705(2) 0.37899(2) 0.04359(9) Uani 1 1 d . . . . .
 Pb3 Pb 0.750000 0.750000 0.02309(2) 0.04923(13) Uani 1 4 d S T P . .
 Pb1 Pb 0.750000 0.750000 0.75374(2) 0.05189(13) Uani 1 4 d S T P . .
 Al1 Al 0.65956(5) 0.87356(5) 0.38895(7) 0.0364(3) Uani 1 1 d . . . . .
 Al00 Al 0.59901(5) 0.77697(5) 0.38825(7) 0.0375(3) Uani 1 1 d . . . . .
 Al2 Al 0.64692(5) 0.81478(5) 0.25209(7) 0.0369(3) Uani 1 1 d . . . . .
 Al Al 0.71757(5) 0.89168(5) 0.28027(7) 0.0375(3) Uani 1 1 d . . . . .
 Al3 Al 0.63233(5) 0.72265(5) 0.52406(7) 0.0386(3) Uani 1 1 d . . . . .
 Al4 Al 0.68499(5) 0.73497(5) 0.16117(7) 0.0382(3) Uani 1 1 d . . . . .
 Al5 Al 0.67315(5) 0.62620(5) 0.49708(7) 0.0395(3) Uani 1 1 d . . . . .
 Al6 Al 0.71530(5) 0.69385(5) 0.61578(7) 0.0419(3) Uani 1 1 d . . . . .
 S1 S 0.59002(6) 0.36350(6) 0.59361(12) 0.0790(5) Uani 1 1 d . . . . .
 S3 S 0.43188(7) 0.93371(7) 0.04497(11) 0.0832(6) Uani 1 1 d . . . . .
 S2 S 0.43161(16) 0.77664(12) 0.80305(19) 0.1549(16) Uani 1 1 d . U . . .
 O23 O 0.71440(11) 0.90464(10) 0.37521(15) 0.0352(7) Uani 1 1 d . . . . .
 O7 O 0.750000 0.750000 0.6400(3) 0.0380(14) Uani 1 4 d S T P . .
 O19 O 0.68659(11) 0.78916(10) 0.19824(15) 0.0361(7) Uani 1 1 d . . . . .
 O21 O 0.750000 0.750000 0.1376(3) 0.0403(15) Uani 1 4 d S T P . .
 O16 O 0.61341(11) 0.83518(11) 0.40417(17) 0.0394(7) Uani 1 1 d . . . . .
 O22 O 0.67207(11) 0.85485(11) 0.30207(15) 0.0385(7) Uani 1 1 d . . . . .
 O14 O 0.62101(11) 0.76917(11) 0.47476(16) 0.0403(8) Uani 1 1 d . . . . .
 O18 O 0.62878(11) 0.72101(11) 0.19119(16) 0.0405(8) Uani 1 1 d . . . . .
 H18 H 0.610530 0.708276 0.163302 0.049 Uiso 1 1 d R U . . .
 O4 O 0.64582(12) 0.57468(12) 0.52649(17) 0.0457(8) Uani 1 1 d . . . . .
 O8 O 0.67880(11) 0.73307(11) 0.57616(16) 0.0393(7) Uani 1 1 d . . . . .
 O9 O 0.64174(11) 0.67531(11) 0.47609(16) 0.0412(8) Uani 1 1 d . . . . .
 O5 O 0.68467(12) 0.64550(12) 0.58505(16) 0.0434(8) Uani 1 1 d . . . . .
 H5 H 0.672634 0.627164 0.619829 0.052 Uiso 1 1 calc R U . . .
 O26 O 0.60501(12) 0.84020(12) 0.20191(18) 0.0475(9) Uani 1 1 d . . . . .
 O17 O 0.62151(11) 0.77423(11) 0.30104(16) 0.0376(7) Uani 1 1 d . . . . .
 O25 O 0.70412(12) 0.94819(11) 0.26324(17) 0.0446(8) Uani 1 1 d . . . . .
 O24 O 0.63313(12) 0.92679(12) 0.38842(17) 0.0438(8) Uani 1 1 d . . . . .
 O15 O 0.53921(11) 0.77706(12) 0.38604(17) 0.0440(8) Uani 1 1 d . . . . .
 O6 O 0.71109(13) 0.68640(13) 0.70485(17) 0.0509(9) Uani 1 1 d . . . . .
 O20 O 0.67667(12) 0.73388(12) 0.07153(16) 0.0466(8) Uani 1 1 d . . . . .
 O10 O 0.58783(12) 0.71662(13) 0.58237(19) 0.0510(9) Uani 1 1 d . . . . .
 O27 O 0.64188(13) 0.88928(13) 0.13691(19) 0.0535(9) Uani 1 1 d . . . . .
 O11 O 0.53054(13) 0.70777(15) 0.5128(2) 0.0619(11) Uani 1 1 d . . . . .
 O2 O 0.56395(18) 0.35376(16) 0.5337(3) 0.0918(16) Uani 1 1 d . . . . .
 O3 O 0.6564(2) 0.57292(17) 0.6388(2) 0.101(2) Uani 1 1 d . . . . .
 C43 C 0.6076(2) 0.87295(18) 0.1573(3) 0.0476(12) Uani 1 1 d . U . . .
 O29 O 0.4363(2) 0.97862(19) 0.0236(3) 0.1052(19) Uani 1 1 d . . . . .
 O28 O 0.39814(18) 0.9216(2) 0.0927(3) 0.0997(18) Uani 1 1 d . . . . .
 C18 C 0.54587(19) 0.71708(19) 0.5680(3) 0.0503(13) Uani 1 1 d . U . . .
 C32 C 0.50931(19) 0.8124(2) 0.3990(3) 0.0576(14) Uani 1 1 d . U . . .
 H32 H 0.522555 0.831419 0.435426 0.069 Uiso 1 1 calc R U . . .
 C38 C 0.6352(2) 0.7334(2) 0.0359(3) 0.0610(15) Uani 1 1 d . U . . .
 H38 H 0.616102 0.709547 0.056028 0.073 Uiso 1 1 calc R U . . .
 C14 C 0.6439(2) 0.5557(2) 0.5849(3) 0.0555(14) Uani 1 1 d . U . . .
 O1 O 0.5731(2) 0.35278(19) 0.6584(3) 0.1033(19) Uani 1 1 d . . . . .
 C41 C 0.7047(2) 0.9739(2) 0.2020(3) 0.0618(16) Uani 1 1 d . U . . .
 H41 H 0.704991 0.952709 0.162843 0.074 Uiso 1 1 calc R U . . .
 C49 C 0.56241(11) 0.92390(14) 0.0864(2) 0.0662(16) Uani 1 1 d G U . . .
 H49 H 0.589237 0.937981 0.072750 0.079 Uiso 1 1 calc R U . . .
 C48 C 0.52192(14) 0.93867(13) 0.0609(2) 0.0758(17) Uani 1 1 d G U . . .
 H48 H 0.521080 0.962855 0.029794 0.091 Uiso 1 1 calc R U . . .
 C47 C 0.48266(11) 0.91807(16) 0.0808(2) 0.0728(17) Uani 1 1 d G U . . .
 C46 C 0.48389(11) 0.88269(16) 0.1263(3) 0.086(2) Uani 1 1 d G U . . .
 H46 H 0.457065 0.868607 0.139897 0.103 Uiso 1 1 calc R U . . .
 C45 C 0.52438(13) 0.86791(14) 0.1518(2) 0.0791(18) Uani 1 1 d G U . . .
 H45 H 0.525221 0.843733 0.182854 0.095 Uiso 1 1 calc R U . . .
 C44 C 0.56364(11) 0.88852(14) 0.1318(2) 0.0563(13) Uani 1 1 d G U . . .
 C39 C 0.6116(3) 0.7775(3) 0.0440(4) 0.084(2) Uani 1 1 d . U . . .
 H39A H 0.601354 0.780744 0.091078 0.126 Uiso 1 1 calc R U . . .
 H39B H 0.585993 0.778583 0.013183 0.126 Uiso 1 1 calc R U . . .
 H39C H 0.632116 0.801749 0.032934 0.126 Uiso 1 1 calc R U . . .
 C10 C 0.63492(15) 0.48435(12) 0.64512(17) 0.0696(16) Uani 1 1 d G U . . .
 H10 H 0.648867 0.497644 0.683415 0.084 Uiso 1 1 calc R U . . .
 C9 C 0.62201(15) 0.44001(12) 0.64756(18) 0.0703(16) Uani 1 1 d G U . . .
 H9 H 0.627137 0.422996 0.687522 0.084 Uiso 1 1 calc R U . . .
 C8 C 0.60160(14) 0.42055(9) 0.5915(2) 0.0620(14) Uani 1 1 d G U . . .
 C13 C 0.59410(13) 0.44544(12) 0.53304(18) 0.0621(14) Uani 1 1 d G U . . .
 H13 H 0.580148 0.432148 0.494742 0.075 Uiso 1 1 calc R U . . .
 C12 C 0.60701(14) 0.48979(11) 0.53060(16) 0.0574(13) Uani 1 1 d G U . . .
 H12 H 0.601878 0.506795 0.490634 0.069 Uiso 1 1 calc R U . . .
 C11 C 0.62742(14) 0.50924(9) 0.58664(19) 0.0565(13) Uani 1 1 d G U . . .
 C35 C 0.5880(2) 0.9371(2) 0.3968(4) 0.0752(19) Uani 1 1 d . U . . .
 H35 H 0.570627 0.908911 0.401732 0.090 Uiso 1 1 calc R U . . .
 C33 C 0.5033(3) 0.8406(3) 0.3368(4) 0.091(2) Uani 1 1 d . U . . .
 H33A H 0.532419 0.850283 0.320039 0.137 Uiso 1 1 calc R U . . .
 H33B H 0.485324 0.866768 0.348297 0.137 Uiso 1 1 calc R U . . .
 H33C H 0.488172 0.823365 0.301404 0.137 Uiso 1 1 calc R U . . .
 N3 N 0.4242(2) 0.9037(3) -0.0218(4) 0.103(2) Uani 1 1 d . . . . .
 C37 C 0.6439(3) 0.7221(3) -0.0372(3) 0.084(2) Uani 1 1 d . U . . .
 H37A H 0.663707 0.744442 -0.057159 0.126 Uiso 1 1 calc R U . . .
 H37B H 0.615776 0.721593 -0.062262 0.126 Uiso 1 1 calc R U . . .
 H37C H 0.658048 0.692740 -0.040020 0.126 Uiso 1 1 calc R U . . .
 N1 N 0.6366(2) 0.3375(2) 0.5858(6) 0.109(3) Uani 1 1 d . . . . .
 C31 C 0.4662(2) 0.7946(3) 0.4250(5) 0.096(3) Uani 1 1 d . U . . .
 H31A H 0.455147 0.771569 0.394028 0.144 Uiso 1 1 calc R U . . .
 H31B H 0.444411 0.818774 0.427804 0.144 Uiso 1 1 calc R U . . .
 H31C H 0.470616 0.781753 0.470368 0.144 Uiso 1 1 calc R U . . .
 C16 C 0.6831(3) 0.6576(3) 0.7430(4) 0.085(2) Uani 1 1 d . U . . .
 H16 H 0.683349 0.627487 0.721423 0.102 Uiso 1 1 calc R U . . .
 O12 O 0.3932(4) 0.7896(4) 0.7776(5) 0.199(5) Uani 1 1 d . U . . .
 N2 N 0.4239(4) 0.7315(5) 0.8468(6) 0.162(5) Uani 1 1 d . . . . .
 O13 O 0.4614(4) 0.8061(3) 0.8489(5) 0.189(4) Uani 1 1 d . U . . .
 C17 C 0.6995(3) 0.6537(3) 0.8140(4) 0.103(3) Uani 1 1 d . U . . .
 H17A H 0.727157 0.636432 0.814452 0.154 Uiso 1 1 calc R U . . .
 H17B H 0.677122 0.638682 0.841920 0.154 Uiso 1 1 calc R U . . .
 H17C H 0.705195 0.683448 0.832417 0.154 Uiso 1 1 calc R U . . .
 C21 C 0.50921(19) 0.76025(18) 0.7391(2) 0.096(2) Uani 1 1 d G U . . .
 H21 H 0.522259 0.770262 0.780335 0.115 Uiso 1 1 calc R U . . .
 C20 C 0.53610(13) 0.74652(17) 0.6855(2) 0.0767(17) Uani 1 1 d G U . . .
 H20 H 0.567524 0.747150 0.690190 0.092 Uiso 1 1 calc R U . . .
 C19 C 0.51700(14) 0.73187(17) 0.62515(19) 0.0651(15) Uani 1 1 d G U . . .
 C24 C 0.47101(14) 0.73094(19) 0.6183(2) 0.086(2) Uani 1 1 d G U . . .
 H24 H 0.457963 0.720928 0.577051 0.103 Uiso 1 1 calc R U . . .
 C23 C 0.44413(12) 0.7447(2) 0.6719(3) 0.102(2) Uani 1 1 d G U . . .
 H23 H 0.412697 0.744039 0.667195 0.123 Uiso 1 1 calc R U . . .
 C22 C 0.46322(18) 0.75932(19) 0.7322(2) 0.105(2) Uani 1 1 d G U . . .
 C27 C 0.3962(8) 0.7156(11) 0.8265(18) 0.346(17) Uani 1 1 d D U . . .
 H27A H 0.384933 0.738366 0.794354 0.416 Uiso 1 1 calc R U . . .
 H27B H 0.375202 0.716661 0.865292 0.416 Uiso 1 1 calc R U . . .
 C34 C 0.5838(3) 0.9648(3) 0.4631(6) 0.119(3) Uani 1 1 d . U . . .
 H34A H 0.595766 0.947727 0.501485 0.179 Uiso 1 1 calc R U . . .
 H34B H 0.552469 0.971680 0.471564 0.179 Uiso 1 1 calc R U . . .
 H34C H 0.600629 0.992546 0.458244 0.179 Uiso 1 1 calc R U . . .
 C36 C 0.5720(3) 0.9617(4) 0.3370(7) 0.148(4) Uani 1 1 d . U . . .
 H36A H 0.592227 0.986508 0.327454 0.223 Uiso 1 1 calc R U . . .
 H36B H 0.542150 0.973287 0.346077 0.223 Uiso 1 1 calc R U . . .
 H36C H 0.571028 0.941788 0.297567 0.223 Uiso 1 1 calc R U . . .
 C42 C 0.6644(4) 1.0002(4) 0.1969(5) 0.130(4) Uani 1 1 d . U . . .
 H42A H 0.638451 0.980606 0.199687 0.195 Uiso 1 1 calc R U . . .
 H42B H 0.664086 1.016061 0.153356 0.195 Uiso 1 1 calc R U . . .
 H42C H 0.663446 1.021764 0.234314 0.195 Uiso 1 1 calc R U . . .
 C28 C 0.4565(7) 0.7119(5) 0.8841(6) 0.171(5) Uani 1 1 d . U . . .
 H28A H 0.485011 0.723188 0.865667 0.205 Uiso 1 1 calc R U . . .
 H28B H 0.455413 0.679853 0.873049 0.205 Uiso 1 1 calc R U . . .
 C15 C 0.6362(3) 0.6757(4) 0.7413(5) 0.124(3) Uani 1 1 d . U . . .
 H15A H 0.636414 0.707014 0.754801 0.186 Uiso 1 1 calc R U . . .
 H15B H 0.617533 0.658697 0.772882 0.186 Uiso 1 1 calc R U . . .
 H15C H 0.624216 0.672953 0.695097 0.186 Uiso 1 1 calc R U . . .
 C53 C 0.4098(5) 0.8597(5) -0.0168(9) 0.172(5) Uani 1 1 d . U . . .
 H53A H 0.405786 0.853074 0.032160 0.207 Uiso 1 1 calc R U . . .
 H53B H 0.434385 0.840536 -0.033141 0.207 Uiso 1 1 calc R U . . .
 C4 C 0.6664(4) 0.3361(4) 0.6467(9) 0.168(5) Uani 1 1 d . U . . .
 H4A H 0.649918 0.346585 0.687227 0.202 Uiso 1 1 calc R U . . .
 H4B H 0.692082 0.356120 0.639482 0.202 Uiso 1 1 calc R U . . .
 C52 C 0.4491(4) 0.9143(5) -0.0807(6) 0.155(4) Uani 1 1 d . U . . .
 H52A H 0.461307 0.886516 -0.100164 0.186 Uiso 1 1 calc R U . . .
 H52B H 0.474451 0.933331 -0.067369 0.186 Uiso 1 1 calc R U . . .
 C3 C 0.6584(5) 0.3405(4) 0.5167(9) 0.164(5) Uani 1 1 d . U . . .
 H3A H 0.690949 0.343313 0.522397 0.197 Uiso 1 1 calc R U . . .
 H3B H 0.647556 0.367412 0.492886 0.197 Uiso 1 1 calc R U . . .
 C65 C 0.5002(6) 0.6916(5) 0.9891(8) 0.179(5) Uani 1 1 d . U . . .
 H65A H 0.513570 0.672133 0.954722 0.268 Uiso 1 1 calc R U . . .
 H65B H 0.490824 0.673783 1.028293 0.268 Uiso 1 1 calc R U . . .
 H65C H 0.522027 0.713774 1.003727 0.268 Uiso 1 1 calc R U . . .
 C40 C 0.7459(4) 0.9992(4) 0.1997(6) 0.152(5) Uani 1 1 d . U . . .
 H40A H 0.739767 1.030357 0.210882 0.228 Uiso 1 1 calc R U . . .
 H40B H 0.758676 0.997346 0.153956 0.228 Uiso 1 1 calc R U . . .
 H40C H 0.766945 0.986920 0.232801 0.228 Uiso 1 1 calc R U . . .
 C29 C 0.4602(7) 0.7148(5) 0.9589(7) 0.184(5) Uani 1 1 d . U . . .
 H29A H 0.433030 0.701989 0.979316 0.220 Uiso 1 1 calc R U . . .
 H29B H 0.461386 0.746615 0.971960 0.220 Uiso 1 1 calc R U . . .
 C2 C 0.6478(5) 0.2981(5) 0.4720(10) 0.183(5) Uani 1 1 d . U . . .
 H2A H 0.658472 0.270923 0.495200 0.219 Uiso 1 1 calc R U . . .
 H2B H 0.615355 0.295376 0.464750 0.219 Uiso 1 1 calc R U . . .
 C51 C 0.4229(5) 0.9377(6) -0.1343(6) 0.172(4) Uani 1 1 d . U . . .
 H51A H 0.407780 0.963708 -0.113865 0.206 Uiso 1 1 calc R U . . .
 H51B H 0.399638 0.917372 -0.151897 0.206 Uiso 1 1 calc R U . . .
 C50 C 0.4522(5) 0.9535(6) -0.1942(7) 0.192(6) Uani 1 1 d . U . . .
 H50A H 0.453082 0.930408 -0.229363 0.289 Uiso 1 1 calc R U . . .
 H50B H 0.482432 0.959273 -0.177776 0.289 Uiso 1 1 calc R U . . .
 H50C H 0.439754 0.980855 -0.213456 0.289 Uiso 1 1 calc R U . . .
 C5 C 0.6827(5) 0.2892(4) 0.6584(10) 0.187(5) Uani 1 1 d D U . . .
 H5A H 0.713282 0.281391 0.660330 0.224 Uiso 0.5 1 calc R U P A 1
 H5BA H 0.701884 0.279791 0.620110 0.224 Uiso 0.5 1 calc R U P B 2
 H5BB H 0.657053 0.268579 0.660853 0.224 Uiso 0.5 1 calc R U P B 2
 C54 C 0.3693(6) 0.8453(6) -0.0520(11) 0.198(5) Uani 1 1 d . U . . .
 H54C H 0.376067 0.847679 -0.101119 0.238 Uiso 0.5 1 calc R U P C 2
 H54D H 0.346897 0.868627 -0.042312 0.238 Uiso 0.5 1 calc R U P C 2
 H54A H 0.379787 0.829104 -0.092723 0.238 Uiso 0.5 1 calc R U P D 1
 H54B H 0.355845 0.822630 -0.021838 0.238 Uiso 0.5 1 calc R U P D 1
 C1 C 0.6704(7) 0.3035(7) 0.4072(12) 0.233(7) Uani 1 1 d . U . . .
 H1A H 0.649184 0.314159 0.373044 0.350 Uiso 1 1 calc R U . . .
 H1B H 0.682586 0.274786 0.392681 0.350 Uiso 1 1 calc R U . . .
 H1C H 0.694558 0.325036 0.412171 0.350 Uiso 1 1 calc R U . . .
 C25 C 0.3375(6) 0.6592(9) 0.8223(12) 0.358(17) Uani 1 1 d D U . . .
 H25A H 0.314338 0.662768 0.787546 0.537 Uiso 1 1 calc R U . . .
 H25B H 0.329896 0.677110 0.862260 0.537 Uiso 1 1 calc R U . . .
 H25C H 0.339519 0.627827 0.835353 0.537 Uiso 1 1 calc R U . . .
 C6 C 0.6474(11) 0.2575(9) 0.666(2) 0.201(9) Uani 0.5 1 d . U P E 1
 H6A H 0.634026 0.260875 0.711700 0.302 Uiso 0.5 1 calc R U P E 1
 H6B H 0.659252 0.227309 0.661693 0.302 Uiso 0.5 1 calc R U P E 1
 H6C H 0.624667 0.262627 0.631582 0.302 Uiso 0.5 1 calc R U P E 1
 C61 C 0.4165(7) 1.0240(8) 0.2172(11) 0.175(4) Uani 0.75 1 d D U P . .
 H61 H 0.442610 1.010960 0.192734 0.210 Uiso 0.75 1 calc R U P . .
 C64 C 0.4084(8) 0.9933(7) 0.2730(10) 0.188(5) Uani 0.75 1 d D U P . .
 C59 C 0.3992(7) 1.0686(7) 0.1090(9) 0.163(4) Uani 0.75 1 d D U P . .
 H59A H 0.415165 1.052313 0.072721 0.196 Uiso 0.75 1 calc R U P . .
 H59B H 0.371736 1.080994 0.088553 0.196 Uiso 0.75 1 calc R U P . .
 O65 O 0.3902(7) 0.9557(7) 0.2383(11) 0.259(7) Uani 0.75 1 d D U P . .
 H65 H 0.389987 0.951617 0.194786 0.389 Uiso 0.75 1 d R U P . .
 C63 C 0.4448(7) 1.1074(7) 0.1930(10) 0.156(4) Uani 0.75 1 d . U P . .
 H63 H 0.463494 1.131636 0.205087 0.187 Uiso 0.75 1 calc R U P . .
 C62 C 0.4337(7) 1.0687(7) 0.2434(10) 0.166(4) Uani 0.75 1 d . U P . .
 H62A H 0.461018 1.062521 0.269926 0.200 Uiso 0.75 1 calc R U P . .
 H62B H 0.411346 1.080127 0.275937 0.200 Uiso 0.75 1 calc R U P . .
 C26 C 0.3829(9) 0.6749(11) 0.7930(16) 0.352(17) Uani 1 1 d D U . . .
 H26A H 0.405712 0.651660 0.800582 0.422 Uiso 1 1 calc R U . . .
 H26B H 0.380249 0.679973 0.743414 0.422 Uiso 1 1 calc R U . . .
 C57 C 0.4362(7) 1.1395(7) 0.0811(10) 0.168(6) Uani 0.75 1 d . U P . .
 H57A H 0.449518 1.126547 0.040126 0.251 Uiso 0.75 1 calc R U P . .
 H57B H 0.457228 1.160282 0.101980 0.251 Uiso 0.75 1 calc R U P . .
 H57C H 0.408891 1.155333 0.068815 0.251 Uiso 0.75 1 calc R U P . .
 C7 C 0.7093(11) 0.2872(9) 0.7259(15) 0.202(9) Uani 0.5 1 d D U P E 2
 H7A H 0.720887 0.257091 0.733111 0.304 Uiso 0.5 1 d R U P E 2
 H7B H 0.734237 0.308001 0.721251 0.304 Uiso 0.5 1 d R U P E 2
 H7C H 0.690977 0.295891 0.764851 0.304 Uiso 0.5 1 d R U P E 2
 C58 C 0.4255(7) 1.1035(8) 0.1302(10) 0.155(4) Uani 0.75 1 d . U P . .
 C60 C 0.3861(7) 1.0361(7) 0.1632(10) 0.174(4) Uani 0.75 1 d D U P . .
 H60A H 0.358919 1.047857 0.185097 0.209 Uiso 0.75 1 calc R U P . .
 H60B H 0.377503 1.008222 0.139831 0.209 Uiso 0.75 1 calc R U P . .
 C66 C 0.3818(9) 1.0112(9) 0.3318(13) 0.244(8) Uani 0.75 1 d D U P . .
 H66A H 0.398376 1.037498 0.346725 0.366 Uiso 0.75 1 d R U P . .
 H66B H 0.351766 1.019938 0.318085 0.366 Uiso 0.75 1 d R U P . .
 H66C H 0.380056 0.989778 0.369335 0.366 Uiso 0.75 1 d R U P . .
 C55 C 0.3454(12) 0.8023(11) -0.044(2) 0.210(9) Uani 0.5 1 d . U P F 2
 H55A H 0.337755 0.797980 0.004280 0.315 Uiso 0.5 1 calc R U P F 2
 H55B H 0.364670 0.777923 -0.058900 0.315 Uiso 0.5 1 calc R U P F 2
 H55C H 0.318236 0.802630 -0.071139 0.315 Uiso 0.5 1 calc R U P F 2
 C56 C 0.3324(12) 0.8720(14) -0.075(2) 0.226(9) Uani 0.5 1 d . U P F 1
 H56A H 0.309321 0.852565 -0.094132 0.339 Uiso 0.5 1 calc R U P F 1
 H56B H 0.342744 0.892500 -0.110798 0.339 Uiso 0.5 1 calc R U P F 1
 H56C H 0.320230 0.889014 -0.037210 0.339 Uiso 0.5 1 calc R U P F 1
 C30 C 0.4446(9) 0.9653(10) 0.3025(16) 0.278(15) Uani 0.75 1 d D U P . .
 H30A H 0.469741 0.955337 0.274656 0.417 Uiso 0.75 1 d R U P . .
 H30B H 0.427671 0.939357 0.318106 0.417 Uiso 0.75 1 d R U P . .
 H30C H 0.455701 0.981787 0.341976 0.417 Uiso 0.75 1 d 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
 Pb2 O23 2.244(3) . ?
 Pb2 O25 2.445(3) . ?
 Pb2 O24 2.442(4) . ?
 Pb2 O15 2.474(4) 4_565 ?
 Pb2 O11 2.660(4) 4_565 ?
 Pb3 O21 2.249(6) . ?
 Pb3 O20 2.451(4) 2_665 ?
 Pb3 O20 2.451(4) 4_565 ?
 Pb3 O20 2.451(4) . ?
 Pb3 O20 2.451(4) 3_655 ?
 Pb1 O7 2.236(6) . ?
 Pb1 O6 2.440(4) 2_665 ?
 Pb1 O6 2.440(4) 4_565 ?
 Pb1 O6 2.440(4) . ?
 Pb1 O6 2.440(4) 3_655 ?
 Al1 Al5 2.738(2) 4_565 ?
 Al1 O23 1.915(4) . ?
 Al1 O16 1.830(4) . ?
 Al1 O22 1.837(3) . ?
 Al1 O9 1.835(3) 4_565 ?
 Al1 O24 1.788(4) . ?
 Al00 Al5 2.738(2) 4_565 ?
 Al00 O23 1.903(4) 3_655 ?
 Al00 O16 1.831(4) . ?
 Al00 O14 1.839(3) . ?
 Al00 O17 1.844(3) . ?
 Al00 O15 1.799(4) . ?
 Al2 O19 1.771(3) . ?
 Al2 O22 1.729(3) . ?
 Al2 O26 1.774(4) . ?
 Al2 O17 1.731(3) . ?
 Al O23 1.908(3) . ?
 Al O22 1.812(3) . ?
 Al O18 1.858(3) 4_565 ?
 Al O17 1.797(4) 4_565 ?
 Al O25 1.779(4) . ?
 Al3 O14 1.736(4) . ?
 Al3 O8 1.761(3) . ?
 Al3 O9 1.731(4) . ?
 Al3 O10 1.771(4) . ?
 Al4 O19 1.804(3) 3_655 ?
 Al4 O19 1.786(3) . ?
 Al4 O21 2.060(2) . ?
 Al4 O18 1.839(4) . ?
 Al4 O20 1.780(3) . ?
 Al5 O16 1.883(4) 3_655 ?
 Al5 O14 1.796(4) 3_655 ?
 Al5 O4 1.847(4) . ?
 Al5 O9 1.801(4) . ?
 Al5 O5 1.856(4) . ?
 Al6 O7 2.042(2) . ?
 Al6 O8 1.790(4) . ?
 Al6 O8 1.795(4) 3_655 ?
 Al6 O5 1.824(4) . ?
 Al6 O6 1.769(4) . ?
 S1 O2 1.445(6) . ?
 S1 O1 1.408(6) . ?
 S1 C8 1.752(3) . ?
 S1 N1 1.614(8) . ?
 S3 O29 1.421(6) . ?
 S3 O28 1.429(6) . ?
 S3 C47 1.747(3) . ?
 S3 N3 1.610(8) . ?
 S2 O12 1.317(11) . ?
 S2 N2 1.623(13) . ?
 S2 O13 1.550(12) . ?
 S2 C22 1.764(4) . ?
 O18 H18 0.8651 . ?
 O4 C14 1.284(7) . ?
 O5 H5 0.9500 . ?
 O26 C43 1.321(6) . ?
 O25 C41 1.431(6) . ?
 O24 C35 1.401(7) . ?
 O15 C32 1.414(7) . ?
 O6 C16 1.422(8) . ?
 O20 C38 1.429(7) . ?
 O10 C18 1.294(7) . ?
 O27 C43 1.211(7) . ?
 O11 C18 1.212(7) . ?
 O3 C14 1.237(8) . ?
 C43 C44 1.488(6) . ?
 C18 C19 1.488(6) . ?
 C32 H32 1.0000 . ?
 C32 C33 1.501(10) . ?
 C32 C31 1.494(9) . ?
 C38 H38 1.0000 . ?
 C38 C39 1.515(10) . ?
 C38 C37 1.500(9) . ?
 C14 C11 1.484(6) . ?
 C41 H41 1.0000 . ?
 C41 C42 1.451(11) . ?
 C41 C40 1.454(12) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.3900 . ?
 C49 C44 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C47 1.3900 . ?
 C47 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.3900 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.3900 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.3900 . ?
 C10 C11 1.3900 . ?
 C9 H9 0.9500 . ?
 C9 C8 1.3900 . ?
 C8 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C35 H35 1.0000 . ?
 C35 C34 1.553(13) . ?
 C35 C36 1.472(12) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 N3 C53 1.396(15) . ?
 N3 C52 1.414(14) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 N1 C4 1.495(15) . ?
 N1 C3 1.510(17) . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C16 H16 1.0000 . ?
 C16 C17 1.485(11) . ?
 C16 C15 1.512(13) . ?
 N2 C27 1.04(3) . ?
 N2 C28 1.360(19) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C21 H21 0.9500 . ?
 C21 C20 1.3900 . ?
 C21 C22 1.3900 . ?
 C20 H20 0.9500 . ?
 C20 C19 1.3900 . ?
 C19 C24 1.3900 . ?
 C24 H24 0.9500 . ?
 C24 C23 1.3900 . ?
 C23 H23 0.9500 . ?
 C23 C22 1.3900 . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C26 1.45(2) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C29 1.477(16) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.467(19) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.513(15) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C51 1.492(14) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C2 1.580(19) . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C65 C29 1.51(2) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C1 1.45(2) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C50 1.546(19) . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C5 H5A 0.9500 . ?
 C5 H5BA 0.9900 . ?
 C5 H5BB 0.9900 . ?
 C5 C6 1.44(3) . ?
 C5 C7 1.550(17) . ?
 C54 H54C 0.9900 . ?
 C54 H54D 0.9900 . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.49(3) . ?
 C54 C56 1.44(4) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C25 C26 1.557(18) . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C61 H61 1.0000 . ?
 C61 C64 1.46(3) . ?
 C61 C62 1.53(3) . ?
 C61 C60 1.448(16) . ?
 C64 O65 1.429(10) . ?
 C64 C66 1.506(10) . ?
 C64 C30 1.493(10) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C58 1.38(3) . ?
 C59 C60 1.498(16) . ?
 O65 H65 0.8632 . ?
 C63 H63 0.9500 . ?
 C63 C62 1.57(3) . ?
 C63 C58 1.37(2) . ?
 C62 H62A 0.9900 . ?
 C62 H62B 0.9900 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C57 C58 1.48(3) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9801 . ?
 C7 H7C 0.9798 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C66 H66A 0.9801 . ?
 C66 H66B 0.9801 . ?
 C66 H66C 0.9799 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C30 H30A 0.9802 . ?
 C30 H30B 0.9801 . ?
 C30 H30C 0.9797 . ?

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
 O23 Pb2 O25 66.58(11) . . ?
 O23 Pb2 O24 65.69(12) . . ?
 O23 Pb2 O15 64.92(12) . 4_565 ?
 O23 Pb2 O11 85.36(11) . 4_565 ?
 O25 Pb2 O15 83.74(11) . 4_565 ?
 O25 Pb2 O11 151.29(12) . 4_565 ?
 O24 Pb2 O25 85.61(11) . . ?
 O24 Pb2 O15 129.66(11) . 4_565 ?
 O24 Pb2 O11 88.33(12) . 4_565 ?
 O15 Pb2 O11 78.68(12) 4_565 4_565 ?
 O21 Pb3 O20 67.15(7) . . ?
 O21 Pb3 O20 67.15(7) . 4_565 ?
 O21 Pb3 O20 67.15(7) . 2_665 ?
 O21 Pb3 O20 67.15(7) . 3_655 ?
 O20 Pb3 O20 81.33(5) . 4_565 ?
 O20 Pb3 O20 134.29(15) . 2_665 ?
 O20 Pb3 O20 81.32(5) 2_665 3_655 ?
 O20 Pb3 O20 81.32(5) 2_665 4_565 ?
 O20 Pb3 O20 81.32(5) . 3_655 ?
 O20 Pb3 O20 134.29(15) 4_565 3_655 ?
 O7 Pb1 O6 66.81(8) . 2_665 ?
 O7 Pb1 O6 66.81(8) . . ?
 O7 Pb1 O6 66.81(8) . 3_655 ?
 O7 Pb1 O6 66.81(8) . 4_565 ?
 O6 Pb1 O6 81.08(6) . 4_565 ?
 O6 Pb1 O6 133.62(16) 4_565 3_655 ?
 O6 Pb1 O6 81.08(6) . 3_655 ?
 O6 Pb1 O6 81.08(6) 2_665 4_565 ?
 O6 Pb1 O6 133.62(16) . 2_665 ?
 O6 Pb1 O6 81.08(6) 2_665 3_655 ?
 O23 Al1 Al5 132.50(12) . 4_565 ?
 O16 Al1 Al5 43.24(12) . 4_565 ?
 O16 Al1 O23 169.84(16) . . ?
 O16 Al1 O22 96.55(16) . . ?
 O16 Al1 O9 83.41(16) . 4_565 ?
 O22 Al1 Al5 129.74(12) . 4_565 ?
 O22 Al1 O23 80.92(15) . . ?
 O9 Al1 Al5 40.70(11) 4_565 4_565 ?
 O9 Al1 O23 91.81(15) 4_565 . ?
 O9 Al1 O22 137.53(17) 4_565 . ?
 O24 Al1 Al5 107.52(13) . 4_565 ?
 O24 Al1 O23 86.84(16) . . ?
 O24 Al1 O16 103.21(17) . . ?
 O24 Al1 O22 111.11(16) . . ?
 O24 Al1 O9 110.17(17) . 4_565 ?
 Al5 Al00 Pb2 130.19(6) 4_565 3_655 ?
 O23 Al00 Pb2 40.14(10) 3_655 3_655 ?
 O23 Al00 Al5 131.66(12) 3_655 4_565 ?
 O16 Al00 Pb2 149.94(12) . 3_655 ?
 O16 Al00 Al5 43.25(12) . 4_565 ?
 O16 Al00 O23 169.36(17) . 3_655 ?
 O16 Al00 O14 83.04(16) . . ?
 O16 Al00 O17 96.58(16) . . ?
 O14 Al00 Pb2 101.83(12) . 3_655 ?
 O14 Al00 Al5 40.56(11) . 4_565 ?
 O14 Al00 O23 91.10(15) . 3_655 ?
 O14 Al00 O17 136.14(17) . . ?
 O17 Al00 Pb2 99.71(11) . 3_655 ?
 O17 Al00 Al5 129.84(13) . 4_565 ?
 O17 Al00 O23 81.48(15) . 3_655 ?
 O15 Al00 Pb2 46.67(12) . 3_655 ?
 O15 Al00 Al5 108.46(13) . 4_565 ?
 O15 Al00 O23 86.60(16) . 3_655 ?
 O15 Al00 O16 103.84(17) . . ?
 O15 Al00 O14 112.47(16) . . ?
 O15 Al00 O17 110.15(16) . . ?
 O19 Al2 O26 109.52(17) . . ?
 O22 Al2 O19 110.36(17) . . ?
 O22 Al2 O26 109.04(18) . . ?
 O22 Al2 O17 111.62(16) . . ?
 O17 Al2 O19 108.84(16) . . ?
 O17 Al2 O26 107.39(18) . . ?
 O23 Al Al00 42.89(11) . 4_565 ?
 O22 Al Al00 111.43(12) . 4_565 ?
 O22 Al O23 81.72(15) . . ?
 O22 Al O18 93.57(16) . 4_565 ?
 O18 Al Al00 135.60(13) 4_565 4_565 ?
 O18 Al O23 172.43(16) 4_565 . ?
 O17 Al Al00 40.66(11) 4_565 4_565 ?
 O17 Al O23 82.55(15) 4_565 . ?
 O17 Al O22 121.85(16) 4_565 . ?
 O17 Al O18 95.05(16) 4_565 4_565 ?
 O25 Al Al00 101.12(13) . 4_565 ?
 O25 Al O23 88.70(15) . . ?
 O25 Al O22 117.19(18) . . ?
 O25 Al O18 98.74(16) . 4_565 ?
 O25 Al O17 117.99(17) . 4_565 ?
 O14 Al3 O8 109.69(17) . . ?
 O14 Al3 O10 107.17(18) . . ?
 O8 Al3 O10 104.00(18) . . ?
 O9 Al3 O14 113.04(17) . . ?
 O9 Al3 O8 109.47(17) . . ?
 O9 Al3 O10 113.06(19) . . ?
 O19 Al4 O19 124.0(2) . 3_655 ?
 O19 Al4 O21 82.29(14) . . ?
 O19 Al4 O21 81.88(14) 3_655 . ?
 O19 Al4 O18 95.88(16) . . ?
 O19 Al4 O18 94.74(16) 3_655 . ?
 O18 Al4 O21 174.2(2) . . ?
 O20 Al4 O19 115.11(17) . . ?
 O20 Al4 O19 116.46(17) . 3_655 ?
 O20 Al4 O21 85.1(2) . . ?
 O20 Al4 O18 100.61(16) . . ?
 O14 Al5 O16 82.75(15) 3_655 3_655 ?
 O14 Al5 O4 115.67(17) 3_655 . ?
 O14 Al5 O9 121.46(17) 3_655 . ?
 O14 Al5 O5 94.26(16) 3_655 . ?
 O4 Al5 O16 94.17(16) . 3_655 ?
 O4 Al5 O5 93.10(16) . . ?
 O9 Al5 O16 82.86(15) . 3_655 ?
 O9 Al5 O4 121.76(18) . . ?
 O9 Al5 O5 93.14(16) . . ?
 O5 Al5 O16 172.73(17) . 3_655 ?
 O8 Al6 O7 82.51(15) . . ?
 O8 Al6 O7 82.38(15) 3_655 . ?
 O8 Al6 O8 120.5(2) . 3_655 ?
 O8 Al6 O5 94.11(17) . . ?
 O8 Al6 O5 95.29(17) 3_655 . ?
 O5 Al6 O7 174.1(2) . . ?
 O6 Al6 O7 84.9(2) . . ?
 O6 Al6 O8 117.33(18) . 3_655 ?
 O6 Al6 O8 118.03(18) . . ?
 O6 Al6 O5 100.98(18) . . ?
 O2 S1 C8 106.7(3) . . ?
 O2 S1 N1 107.2(5) . . ?
 O1 S1 O2 119.6(4) . . ?
 O1 S1 C8 108.5(3) . . ?
 O1 S1 N1 106.8(5) . . ?
 N1 S1 C8 107.5(3) . . ?
 O29 S3 O28 120.2(4) . . ?
 O29 S3 C47 107.1(3) . . ?
 O29 S3 N3 107.8(4) . . ?
 O28 S3 C47 106.7(3) . . ?
 O28 S3 N3 106.9(4) . . ?
 N3 S3 C47 107.6(3) . . ?
 O12 S2 N2 108.8(8) . . ?
 O12 S2 O13 124.0(8) . . ?
 O12 S2 C22 105.1(5) . . ?
 N2 S2 C22 104.4(4) . . ?
 O13 S2 N2 104.7(7) . . ?
 O13 S2 C22 108.4(5) . . ?
 Al1 O23 Pb2 105.27(15) . . ?
 Al00 O23 Pb2 106.73(15) 4_565 . ?
 Al00 O23 Al1 143.59(18) 4_565 . ?
 Al00 O23 Al 94.05(15) 4_565 . ?
 Al O23 Pb2 104.04(14) . . ?
 Al O23 Al1 94.65(15) . . ?
 Al6 O7 Pb1 103.47(17) 3_655 . ?
 Al6 O7 Pb1 103.47(17) . . ?
 Al6 O7 Pb1 103.47(17) 4_565 . ?
 Al6 O7 Pb1 103.47(17) 2_665 . ?
 Al6 O7 Al6 86.89(8) 3_655 2_665 ?
 Al6 O7 Al6 153.1(3) . 2_665 ?
 Al6 O7 Al6 86.89(8) 4_565 2_665 ?
 Al6 O7 Al6 86.89(8) . 4_565 ?
 Al6 O7 Al6 86.89(8) . 3_655 ?
 Al6 O7 Al6 153.1(3) 4_565 3_655 ?
 Al2 O19 Al4 126.67(19) . 4_565 ?
 Al2 O19 Al4 128.50(19) . . ?
 Al4 O19 Al4 104.52(18) . 4_565 ?
 Al4 O21 Pb3 103.02(17) 2_665 . ?
 Al4 O21 Pb3 103.02(17) . . ?
 Al4 O21 Pb3 103.02(17) 4_565 . ?
 Al4 O21 Pb3 103.02(17) 3_655 . ?
 Al4 O21 Al4 87.09(8) . 3_655 ?
 Al4 O21 Al4 87.09(8) 2_665 3_655 ?
 Al4 O21 Al4 154.0(3) 4_565 3_655 ?
 Al4 O21 Al4 154.0(3) 2_665 . ?
 Al4 O21 Al4 87.09(8) 2_665 4_565 ?
 Al4 O21 Al4 87.09(8) 4_565 . ?
 Al1 O16 Al00 139.02(19) . . ?
 Al1 O16 Al5 95.01(17) . 4_565 ?
 Al00 O16 Al5 94.98(16) . 4_565 ?
 Al2 O22 Al1 130.70(19) . . ?
 Al2 O22 Al 128.48(19) . . ?
 Al O22 Al1 100.79(17) . . ?
 Al3 O14 Al00 133.6(2) . . ?
 Al3 O14 Al5 128.7(2) . 4_565 ?
 Al5 O14 Al00 97.69(17) 4_565 . ?
 Al O18 H18 111.2 3_655 . ?
 Al4 O18 Al 128.27(19) . 3_655 ?
 Al4 O18 H18 118.8 . . ?
 C14 O4 Al5 132.3(4) . . ?
 Al3 O8 Al6 127.3(2) . 4_565 ?
 Al3 O8 Al6 128.5(2) . . ?
 Al6 O8 Al6 103.11(19) . 4_565 ?
 Al3 O9 Al1 132.8(2) . 3_655 ?
 Al3 O9 Al5 129.5(2) . . ?
 Al5 O9 Al1 97.67(17) . 3_655 ?
 Al5 O5 H5 114.7 . . ?
 Al6 O5 Al5 130.68(19) . . ?
 Al6 O5 H5 114.7 . . ?
 C43 O26 Al2 130.5(4) . . ?
 Al2 O17 Al00 130.3(2) . . ?
 Al2 O17 Al 129.7(2) . 3_655 ?
 Al O17 Al00 99.93(16) 3_655 . ?
 Al O25 Pb2 100.68(15) . . ?
 C41 O25 Pb2 126.3(3) . . ?
 C41 O25 Al 132.2(4) . . ?
 Al1 O24 Pb2 101.97(16) . . ?
 C35 O24 Pb2 129.0(4) . . ?
 C35 O24 Al1 128.8(4) . . ?
 Al00 O15 Pb2 101.39(16) . 3_655 ?
 C32 O15 Pb2 128.2(3) . 3_655 ?
 C32 O15 Al00 129.2(4) . . ?
 Al6 O6 Pb1 104.83(17) . . ?
 C16 O6 Pb1 123.7(4) . . ?
 C16 O6 Al6 129.9(4) . . ?
 Al4 O20 Pb3 104.73(16) . . ?
 C38 O20 Pb3 126.6(3) . . ?
 C38 O20 Al4 127.4(3) . . ?
 C18 O10 Al3 126.5(4) . . ?
 C18 O11 Pb2 161.2(4) . 3_655 ?
 O26 C43 C44 114.0(5) . . ?
 O27 C43 O26 124.9(5) . . ?
 O27 C43 C44 121.2(4) . . ?
 O10 C18 C19 114.0(5) . . ?
 O11 C18 O10 124.4(5) . . ?
 O11 C18 C19 121.5(5) . . ?
 O15 C32 H32 107.8 . . ?
 O15 C32 C33 110.8(5) . . ?
 O15 C32 C31 110.2(5) . . ?
 C33 C32 H32 107.8 . . ?
 C31 C32 H32 107.8 . . ?
 C31 C32 C33 112.1(6) . . ?
 O20 C38 H38 108.4 . . ?
 O20 C38 C39 110.4(5) . . ?
 O20 C38 C37 108.6(5) . . ?
 C39 C38 H38 108.4 . . ?
 C37 C38 H38 108.4 . . ?
 C37 C38 C39 112.4(6) . . ?
 O4 C14 C11 117.0(5) . . ?
 O3 C14 O4 124.5(5) . . ?
 O3 C14 C11 118.4(5) . . ?
 O25 C41 H41 107.6 . . ?
 O25 C41 C42 110.0(6) . . ?
 O25 C41 C40 108.6(6) . . ?
 C42 C41 H41 107.6 . . ?
 C40 C41 H41 107.6 . . ?
 C40 C41 C42 115.1(9) . . ?
 C48 C49 H49 120.0 . . ?
 C48 C49 C44 120.0 . . ?
 C44 C49 H49 120.0 . . ?
 C49 C48 H48 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C48 C47 S3 120.6(3) . . ?
 C48 C47 C46 120.0 . . ?
 C46 C47 S3 119.2(3) . . ?
 C47 C46 H46 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C44 C45 C46 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C49 C44 C43 118.7(3) . . ?
 C45 C44 C43 121.3(3) . . ?
 C45 C44 C49 120.0 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C9 C10 H10 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C9 C8 S1 118.8(2) . . ?
 C13 C8 S1 121.0(2) . . ?
 C13 C8 C9 120.0 . . ?
 C8 C13 H13 120.0 . . ?
 C8 C13 C12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C10 C11 C14 118.2(3) . . ?
 C12 C11 C14 121.8(3) . . ?
 C12 C11 C10 120.0 . . ?
 O24 C35 H35 109.4 . . ?
 O24 C35 C34 107.2(7) . . ?
 O24 C35 C36 109.5(7) . . ?
 C34 C35 H35 109.4 . . ?
 C36 C35 H35 109.4 . . ?
 C36 C35 C34 111.9(9) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C53 N3 S3 121.3(9) . . ?
 C53 N3 C52 115.9(11) . . ?
 C52 N3 S3 117.7(9) . . ?
 C38 C37 H37A 109.5 . . ?
 C38 C37 H37B 109.5 . . ?
 C38 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C4 N1 S1 117.2(10) . . ?
 C4 N1 C3 117.5(11) . . ?
 C3 N1 S1 115.7(8) . . ?
 C32 C31 H31A 109.5 . . ?
 C32 C31 H31B 109.5 . . ?
 C32 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 O6 C16 H16 108.9 . . ?
 O6 C16 C17 110.2(7) . . ?
 O6 C16 C15 108.8(7) . . ?
 C17 C16 H16 108.9 . . ?
 C17 C16 C15 111.1(8) . . ?
 C15 C16 H16 108.9 . . ?
 C27 N2 S2 107(2) . . ?
 C27 N2 C28 126(3) . . ?
 C28 N2 S2 123.0(13) . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C20 C21 H21 120.0 . . ?
 C20 C21 C22 120.0 . . ?
 C22 C21 H21 120.0 . . ?
 C21 C20 H20 120.0 . . ?
 C19 C20 C21 120.0 . . ?
 C19 C20 H20 120.0 . . ?
 C20 C19 C18 119.9(4) . . ?
 C20 C19 C24 120.0 . . ?
 C24 C19 C18 120.1(4) . . ?
 C19 C24 H24 120.0 . . ?
 C23 C24 C19 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C24 C23 C22 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C21 C22 S2 117.0(4) . . ?
 C23 C22 S2 123.0(4) . . ?
 C23 C22 C21 120.0 . . ?
 N2 C27 H27A 101.6 . . ?
 N2 C27 H27B 101.6 . . ?
 N2 C27 C26 142(4) . . ?
 H27A C27 H27B 104.6 . . ?
 C26 C27 H27A 101.6 . . ?
 C26 C27 H27B 101.6 . . ?
 C35 C34 H34A 109.5 . . ?
 C35 C34 H34B 109.5 . . ?
 C35 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 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 . . ?
 N2 C28 H28A 106.2 . . ?
 N2 C28 H28B 106.2 . . ?
 N2 C28 C29 124.5(14) . . ?
 H28A C28 H28B 106.4 . . ?
 C29 C28 H28A 106.2 . . ?
 C29 C28 H28B 106.2 . . ?
 C16 C15 H15A 109.5 . . ?
 C16 C15 H15B 109.5 . . ?
 C16 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 N3 C53 H53A 107.3 . . ?
 N3 C53 H53B 107.3 . . ?
 N3 C53 C54 120.2(15) . . ?
 H53A C53 H53B 106.9 . . ?
 C54 C53 H53A 107.3 . . ?
 C54 C53 H53B 107.3 . . ?
 N1 C4 H4A 109.7 . . ?
 N1 C4 H4B 109.7 . . ?
 N1 C4 C5 110.0(11) . . ?
 H4A C4 H4B 108.2 . . ?
 C5 C4 H4A 109.7 . . ?
 C5 C4 H4B 109.7 . . ?
 N3 C52 H52A 108.8 . . ?
 N3 C52 H52B 108.8 . . ?
 N3 C52 C51 113.9(10) . . ?
 H52A C52 H52B 107.7 . . ?
 C51 C52 H52A 108.8 . . ?
 C51 C52 H52B 108.8 . . ?
 N1 C3 H3A 109.4 . . ?
 N1 C3 H3B 109.4 . . ?
 N1 C3 C2 111.4(12) . . ?
 H3A C3 H3B 108.0 . . ?
 C2 C3 H3A 109.4 . . ?
 C2 C3 H3B 109.4 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C29 C65 H65A 109.5 . . ?
 C29 C65 H65B 109.5 . . ?
 C29 C65 H65C 109.5 . . ?
 C41 C40 H40A 109.5 . . ?
 C41 C40 H40B 109.5 . . ?
 C41 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C28 C29 C65 115.0(14) . . ?
 C28 C29 H29A 108.5 . . ?
 C28 C29 H29B 108.5 . . ?
 C65 C29 H29A 108.5 . . ?
 C65 C29 H29B 108.5 . . ?
 H29A C29 H29B 107.5 . . ?
 C3 C2 H2A 110.2 . . ?
 C3 C2 H2B 110.2 . . ?
 H2A C2 H2B 108.5 . . ?
 C1 C2 C3 107.7(15) . . ?
 C1 C2 H2A 110.2 . . ?
 C1 C2 H2B 110.2 . . ?
 C52 C51 H51A 109.1 . . ?
 C52 C51 H51B 109.1 . . ?
 C52 C51 C50 112.4(12) . . ?
 H51A C51 H51B 107.9 . . ?
 C50 C51 H51A 109.1 . . ?
 C50 C51 H51B 109.1 . . ?
 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 . . ?
 C4 C5 H5A 123.3 . . ?
 C4 C5 H5BA 109.8 . . ?
 C4 C5 H5BB 109.8 . . ?
 C4 C5 C7 109.5(15) . . ?
 H5BA C5 H5BB 108.2 . . ?
 C6 C5 C4 113.3(16) . . ?
 C6 C5 H5A 123.3 . . ?
 C7 C5 H5BA 109.8 . . ?
 C7 C5 H5BB 109.8 . . ?
 C53 C54 H54C 105.5 . . ?
 C53 C54 H54D 105.5 . . ?
 C53 C54 H54A 105.1 . . ?
 C53 C54 H54B 105.1 . . ?
 C53 C54 C55 127(2) . . ?
 H54C C54 H54D 106.1 . . ?
 H54A C54 H54B 105.9 . . ?
 C55 C54 H54C 105.5 . . ?
 C55 C54 H54D 105.5 . . ?
 C56 C54 C53 129(2) . . ?
 C56 C54 H54A 105.1 . . ?
 C56 C54 H54B 105.1 . . ?
 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 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C26 C25 H25A 109.5 . . ?
 C26 C25 H25B 109.5 . . ?
 C26 C25 H25C 109.5 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C64 C61 H61 104.0 . . ?
 C64 C61 C62 111.1(18) . . ?
 C62 C61 H61 104.0 . . ?
 C60 C61 H61 104.0 . . ?
 C60 C61 C64 127(2) . . ?
 C60 C61 C62 104.0(19) . . ?
 C61 C64 O65 102.0(17) . . ?
 C61 C64 C66 116(2) . . ?
 C61 C64 C30 122(2) . . ?
 C66 C64 O65 116(2) . . ?
 C30 C64 O65 91.1(19) . . ?
 C30 C64 C66 106.9(13) . . ?
 H59A C59 H59B 107.4 . . ?
 C58 C59 H59A 108.4 . . ?
 C58 C59 H59B 108.4 . . ?
 C58 C59 C60 116(2) . . ?
 C60 C59 H59A 108.4 . . ?
 C60 C59 H59B 108.4 . . ?
 C64 O65 H65 126.0 . . ?
 C62 C63 H63 122.7 . . ?
 C58 C63 H63 122.7 . . ?
 C58 C63 C62 115(2) . . ?
 C61 C62 C63 120.8(18) . . ?
 C61 C62 H62A 107.1 . . ?
 C61 C62 H62B 107.1 . . ?
 C63 C62 H62A 107.1 . . ?
 C63 C62 H62B 107.1 . . ?
 H62A C62 H62B 106.8 . . ?
 C27 C26 C25 109.3(18) . . ?
 C27 C26 H26A 109.8 . . ?
 C27 C26 H26B 109.8 . . ?
 C25 C26 H26A 109.8 . . ?
 C25 C26 H26B 109.8 . . ?
 H26A C26 H26B 108.3 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C58 C57 H57A 109.5 . . ?
 C58 C57 H57B 109.5 . . ?
 C58 C57 H57C 109.5 . . ?
 C5 C7 H7A 110.0 . . ?
 C5 C7 H7B 106.9 . . ?
 C5 C7 H7C 111.5 . . ?
 H7A C7 H7B 109.4 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.4 . . ?
 C59 C58 C57 119(2) . . ?
 C63 C58 C59 125(2) . . ?
 C63 C58 C57 116(2) . . ?
 C61 C60 C59 121(2) . . ?
 C61 C60 H60A 107.0 . . ?
 C61 C60 H60B 107.0 . . ?
 C59 C60 H60A 107.0 . . ?
 C59 C60 H60B 107.0 . . ?
 H60A C60 H60B 106.8 . . ?
 C64 C66 H66A 104.4 . . ?
 C64 C66 H66B 112.0 . . ?
 C64 C66 H66C 111.8 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C54 C55 H55A 109.5 . . ?
 C54 C55 H55B 109.5 . . ?
 C54 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C54 C56 H56A 109.5 . . ?
 C54 C56 H56B 109.5 . . ?
 C54 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C64 C30 H30A 121.1 . . ?
 C64 C30 H30B 101.0 . . ?
 C64 C30 H30C 105.7 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb2 Al00 O16 Al1 -163.99(15) 3_655 . . . ?
 Pb2 Al00 O16 Al5 92.5(2) 3_655 . . 4_565 ?
 Pb2 Al00 O14 Al3 37.7(3) 3_655 . . . ?
 Pb2 Al00 O14 Al5 -140.28(12) 3_655 . . 4_565 ?
 Pb2 Al00 O17 Al2 153.8(2) 3_655 . . . ?
 Pb2 Al00 O17 Al -24.85(15) 3_655 . . 3_655 ?
 Pb2 Al00 O15 C32 168.4(5) 3_655 . . . ?
 Pb2 O25 C41 C42 -57.3(8) . . . . ?
 Pb2 O25 C41 C40 69.6(9) . . . . ?
 Pb2 O24 C35 C34 -58.1(7) . . . . ?
 Pb2 O24 C35 C36 63.5(9) . . . . ?
 Pb2 O15 C32 C33 -111.2(6) 3_655 . . . ?
 Pb2 O15 C32 C31 13.6(8) 3_655 . . . ?
 Pb2 O11 C18 O10 -27.3(17) 3_655 . . . ?
 Pb2 O11 C18 C19 150.5(10) 3_655 . . . ?
 Pb3 O20 C38 C39 -96.2(6) . . . . ?
 Pb3 O20 C38 C37 27.4(7) . . . . ?
 Pb1 O6 C16 C17 -32.4(9) . . . . ?
 Pb1 O6 C16 C15 89.7(7) . . . . ?
 Al1 O24 C35 C34 116.1(6) . . . . ?
 Al1 O24 C35 C36 -122.3(7) . . . . ?
 Al00 Al O22 Al1 42.38(18) 4_565 . . . ?
 Al00 Al O22 Al2 -139.7(2) 4_565 . . . ?
 Al00 Al O25 Pb2 -41.70(14) 4_565 . . . ?
 Al00 Al O25 C41 128.1(5) 4_565 . . . ?
 Al00 O15 C32 C33 83.4(7) . . . . ?
 Al00 O15 C32 C31 -151.9(5) . . . . ?
 Al2 O26 C43 O27 8.2(8) . . . . ?
 Al2 O26 C43 C44 -172.9(3) . . . . ?
 Al O25 C41 C42 135.2(7) . . . . ?
 Al O25 C41 C40 -98.0(8) . . . . ?
 Al3 O10 C18 O11 24.5(8) . . . . ?
 Al3 O10 C18 C19 -153.4(4) . . . . ?
 Al4 O20 C38 C39 69.1(7) . . . . ?
 Al4 O20 C38 C37 -167.2(5) . . . . ?
 Al5 Al1 O16 Al00 -103.5(3) 4_565 . . . ?
 Al5 Al1 O22 Al2 32.1(3) 4_565 . . . ?
 Al5 Al1 O22 Al -150.03(11) 4_565 . . . ?
 Al5 Al1 O24 Pb2 130.08(10) 4_565 . . . ?
 Al5 Al1 O24 C35 -45.3(5) 4_565 . . . ?
 Al5 Al00 O16 Al1 103.5(3) 4_565 . . . ?
 Al5 Al00 O14 Al3 178.0(4) 4_565 . . . ?
 Al5 Al00 O17 Al2 -31.6(3) 4_565 . . . ?
 Al5 Al00 O17 Al 149.68(11) 4_565 . . 3_655 ?
 Al5 Al00 O15 Pb2 -128.33(10) 4_565 . . 3_655 ?
 Al5 Al00 O15 C32 40.1(5) 4_565 . . . ?
 Al5 O4 C14 O3 10.5(10) . . . . ?
 Al5 O4 C14 C11 -166.5(3) . . . . ?
 Al6 O6 C16 C17 164.5(6) . . . . ?
 Al6 O6 C16 C15 -73.4(9) . . . . ?
 S1 C8 C13 C12 -174.6(3) . . . . ?
 S1 N1 C4 C5 132.4(12) . . . . ?
 S1 N1 C3 C2 -97.7(11) . . . . ?
 S3 C47 C46 C45 175.7(4) . . . . ?
 S3 N3 C53 C54 123.4(14) . . . . ?
 S3 N3 C52 C51 -104.2(13) . . . . ?
 S2 N2 C27 C26 118(6) . . . . ?
 S2 N2 C28 C29 103.3(17) . . . . ?
 O23 Al1 O16 Al00 -33.6(11) . . . . ?
 O23 Al1 O16 Al5 69.9(9) . . . 4_565 ?
 O23 Al1 O22 Al2 171.3(3) . . . . ?
 O23 Al1 O22 Al -10.84(16) . . . . ?
 O23 Al1 O24 Pb2 -3.72(14) . . . . ?
 O23 Al1 O24 C35 -179.1(5) . . . . ?
 O23 Al00 O16 Al1 37.4(11) 3_655 . . . ?
 O23 Al00 O16 Al5 -66.1(9) 3_655 . . 4_565 ?
 O23 Al00 O14 Al3 -1.3(3) 3_655 . . . ?
 O23 Al00 O14 Al5 -179.28(16) 3_655 . . 4_565 ?
 O23 Al00 O17 Al2 -170.3(3) 3_655 . . . ?
 O23 Al00 O17 Al 11.06(16) 3_655 . . 3_655 ?
 O23 Al00 O15 Pb2 4.68(14) 3_655 . . 3_655 ?
 O23 Al00 O15 C32 173.1(4) 3_655 . . . ?
 O23 Al O22 Al1 10.86(16) . . . . ?
 O23 Al O22 Al2 -171.2(3) . . . . ?
 O23 Al O25 Pb2 -0.40(15) . . . . ?
 O23 Al O25 C41 169.4(5) . . . . ?
 O7 Al6 O8 Al3 172.8(3) . . . . ?
 O7 Al6 O8 Al6 -18.4(2) . . . 4_565 ?
 O7 Al6 O6 Pb1 0.30(13) . . . . ?
 O7 Al6 O6 C16 165.8(6) . . . . ?
 O19 Al2 O22 Al1 -147.5(2) . . . . ?
 O19 Al2 O22 Al 35.1(3) . . . . ?
 O19 Al2 O26 C43 -62.8(5) . . . . ?
 O19 Al2 O17 Al00 148.1(2) . . . . ?
 O19 Al2 O17 Al -33.6(3) . . . 3_655 ?
 O19 Al4 O19 Al2 -94.6(3) 3_655 . . . ?
 O19 Al4 O19 Al4 91.6(2) 3_655 . . 4_565 ?
 O19 Al4 O18 Al -60.2(3) . . . 3_655 ?
 O19 Al4 O18 Al 64.8(3) 3_655 . . 3_655 ?
 O19 Al4 O20 Pb3 79.8(2) . . . . ?
 O19 Al4 O20 Pb3 -77.7(2) 3_655 . . . ?
 O19 Al4 O20 C38 114.4(5) 3_655 . . . ?
 O19 Al4 O20 C38 -88.0(5) . . . . ?
 O21 Al4 O19 Al2 -169.3(3) . . . . ?
 O21 Al4 O19 Al4 16.9(2) . . . 4_565 ?
 O21 Al4 O20 Pb3 0.73(12) . . . . ?
 O21 Al4 O20 C38 -167.2(5) . . . . ?
 O16 Al1 O22 Al2 1.2(3) . . . . ?
 O16 Al1 O22 Al 179.09(17) . . . . ?
 O16 Al1 O24 Pb2 174.80(14) . . . . ?
 O16 Al1 O24 C35 -0.6(6) . . . . ?
 O16 Al00 O14 Al3 -172.4(3) . . . . ?
 O16 Al00 O14 Al5 9.63(16) . . . 4_565 ?
 O16 Al00 O17 Al2 -0.8(3) . . . . ?
 O16 Al00 O17 Al -179.49(16) . . . 3_655 ?
 O16 Al00 O15 Pb2 -173.21(14) . . . 3_655 ?
 O16 Al00 O15 C32 -4.8(5) . . . . ?
 O16 Al5 O4 C14 168.1(5) 3_655 . . . ?
 O16 Al5 O9 Al1 7.76(16) 3_655 . . 3_655 ?
 O16 Al5 O9 Al3 -169.6(3) 3_655 . . . ?
 O22 Al1 O16 Al00 41.3(3) . . . . ?
 O22 Al1 O16 Al5 144.82(16) . . . 4_565 ?
 O22 Al1 O24 Pb2 -82.72(18) . . . . ?
 O22 Al1 O24 C35 101.9(5) . . . . ?
 O22 Al2 O19 Al4 -32.8(3) . . . 4_565 ?
 O22 Al2 O19 Al4 154.7(2) . . . . ?
 O22 Al2 O26 C43 58.1(5) . . . . ?
 O22 Al2 O17 Al00 26.1(3) . . . . ?
 O22 Al2 O17 Al -155.7(2) . . . 3_655 ?
 O22 Al O25 Pb2 79.60(19) . . . . ?
 O22 Al O25 C41 -110.6(5) . . . . ?
 O14 Al00 O16 Al1 94.4(3) . . . . ?
 O14 Al00 O16 Al5 -9.13(15) . . . 4_565 ?
 O14 Al00 O17 Al2 -87.6(3) . . . . ?
 O14 Al00 O17 Al 93.7(3) . . . 3_655 ?
 O14 Al00 O15 Pb2 -85.10(18) . . . 3_655 ?
 O14 Al00 O15 C32 83.3(5) . . . . ?
 O14 Al3 O8 Al6 -158.4(2) . . . . ?
 O14 Al3 O8 Al6 35.4(3) . . . 4_565 ?
 O14 Al3 O9 Al1 -21.6(3) . . . 3_655 ?
 O14 Al3 O9 Al5 154.9(2) . . . . ?
 O14 Al3 O10 C18 49.6(5) . . . . ?
 O14 Al5 O4 C14 84.1(5) 3_655 . . . ?
 O14 Al5 O9 Al1 84.7(2) 3_655 . . 3_655 ?
 O14 Al5 O9 Al3 -92.7(3) 3_655 . . . ?
 O14 Al5 O5 Al6 59.3(3) 3_655 . . . ?
 O18 Al O22 Al1 -175.10(17) 4_565 . . . ?
 O18 Al O22 Al2 2.9(3) 4_565 . . . ?
 O18 Al O25 Pb2 178.22(14) 4_565 . . . ?
 O18 Al O25 C41 -12.0(5) 4_565 . . . ?
 O18 Al4 O19 Al2 5.2(2) . . . . ?
 O18 Al4 O19 Al4 -168.60(15) . . . 4_565 ?
 O18 Al4 O20 Pb3 -178.45(15) . . . . ?
 O18 Al4 O20 C38 13.7(5) . . . . ?
 O4 Al5 O9 Al1 -82.7(2) . . . 3_655 ?
 O4 Al5 O9 Al3 99.9(3) . . . . ?
 O4 Al5 O5 Al6 175.4(3) . . . . ?
 O4 C14 C11 C10 164.7(4) . . . . ?
 O4 C14 C11 C12 -12.0(7) . . . . ?
 O8 Al3 O14 Al00 146.4(3) . . . . ?
 O8 Al3 O14 Al5 -36.1(3) . . . 4_565 ?
 O8 Al3 O9 Al1 -144.2(3) . . . 3_655 ?
 O8 Al3 O9 Al5 32.3(3) . . . . ?
 O8 Al3 O10 C18 165.7(4) . . . . ?
 O8 Al6 O8 Al3 96.2(3) 3_655 . . . ?
 O8 Al6 O8 Al6 -95.0(2) 3_655 . . 4_565 ?
 O8 Al6 O5 Al5 -59.7(3) 3_655 . . . ?
 O8 Al6 O5 Al5 61.5(3) . . . . ?
 O8 Al6 O6 Pb1 79.0(2) 3_655 . . . ?
 O8 Al6 O6 Pb1 -78.4(2) . . . . ?
 O8 Al6 O6 C16 87.1(6) . . . . ?
 O8 Al6 O6 C16 -115.5(6) 3_655 . . . ?
 O9 Al1 O16 Al00 -95.9(3) 4_565 . . . ?
 O9 Al1 O16 Al5 7.59(16) 4_565 . . 4_565 ?
 O9 Al1 O22 Al2 88.6(3) 4_565 . . . ?
 O9 Al1 O22 Al -93.5(3) 4_565 . . . ?
 O9 Al1 O24 Pb2 87.05(17) 4_565 . . . ?
 O9 Al1 O24 C35 -88.3(5) 4_565 . . . ?
 O9 Al3 O14 Al00 23.9(3) . . . . ?
 O9 Al3 O14 Al5 -158.6(2) . . . 4_565 ?
 O9 Al3 O8 Al6 160.0(2) . . . 4_565 ?
 O9 Al3 O8 Al6 -33.8(3) . . . . ?
 O9 Al3 O10 C18 -75.6(5) . . . . ?
 O9 Al5 O4 C14 -107.7(5) . . . . ?
 O9 Al5 O5 Al6 -62.6(3) . . . . ?
 O5 Al5 O4 C14 -12.1(5) . . . . ?
 O5 Al5 O9 Al1 -178.35(17) . . . 3_655 ?
 O5 Al5 O9 Al3 4.3(3) . . . . ?
 O5 Al6 O8 Al3 -2.4(3) . . . . ?
 O5 Al6 O8 Al6 166.41(17) . . . 4_565 ?
 O5 Al6 O6 Pb1 -179.13(16) . . . . ?
 O5 Al6 O6 C16 -13.6(6) . . . . ?
 O26 Al2 O19 Al4 -85.3(3) . . . . ?
 O26 Al2 O19 Al4 87.2(3) . . . 4_565 ?
 O26 Al2 O22 Al1 92.1(3) . . . . ?
 O26 Al2 O22 Al -85.3(3) . . . . ?
 O26 Al2 O17 Al00 -93.4(3) . . . . ?
 O26 Al2 O17 Al 84.9(3) . . . 3_655 ?
 O26 C43 C44 C49 177.9(4) . . . . ?
 O26 C43 C44 C45 -3.2(6) . . . . ?
 O17 Al00 O16 Al1 -41.4(3) . . . . ?
 O17 Al00 O16 Al5 -144.96(15) . . . 4_565 ?
 O17 Al00 O14 Al3 -80.1(4) . . . . ?
 O17 Al00 O14 Al5 101.9(2) . . . 4_565 ?
 O17 Al00 O15 Pb2 84.32(17) . . . 3_655 ?
 O17 Al00 O15 C32 -107.3(4) . . . . ?
 O17 Al2 O19 Al4 31.8(3) . . . . ?
 O17 Al2 O19 Al4 -155.6(2) . . . 4_565 ?
 O17 Al2 O22 Al1 -26.4(3) . . . . ?
 O17 Al2 O22 Al 156.3(2) . . . . ?
 O17 Al2 O26 C43 179.2(4) . . . . ?
 O17 Al O22 Al1 86.7(2) 4_565 . . . ?
 O17 Al O22 Al2 -95.3(3) 4_565 . . . ?
 O17 Al O25 Pb2 -81.26(18) 4_565 . . . ?
 O17 Al O25 C41 88.6(5) 4_565 . . . ?
 O25 Al O22 Al1 -73.4(2) . . . . ?
 O25 Al O22 Al2 104.6(3) . . . . ?
 O24 Al1 O16 Al00 154.8(3) . . . . ?
 O24 Al1 O16 Al5 -101.64(17) . . . 4_565 ?
 O24 Al1 O22 Al2 -105.7(3) . . . . ?
 O24 Al1 O22 Al 72.2(2) . . . . ?
 O15 Al00 O16 Al1 -154.1(3) . . . . ?
 O15 Al00 O16 Al5 102.37(17) . . . 4_565 ?
 O15 Al00 O14 Al3 85.5(3) . . . . ?
 O15 Al00 O14 Al5 -92.5(2) . . . 4_565 ?
 O15 Al00 O17 Al2 106.6(3) . . . . ?
 O15 Al00 O17 Al -72.1(2) . . . 3_655 ?
 O6 Al6 O8 Al3 -107.1(3) . . . . ?
 O6 Al6 O8 Al6 61.7(2) . . . 4_565 ?
 O6 Al6 O5 Al5 -178.9(3) . . . . ?
 O20 Al4 O19 Al2 109.8(2) . . . . ?
 O20 Al4 O19 Al4 -64.0(2) . . . 4_565 ?
 O20 Al4 O18 Al -177.2(2) . . . 3_655 ?
 O10 Al3 O14 Al00 -101.3(3) . . . . ?
 O10 Al3 O14 Al5 76.2(3) . . . 4_565 ?
 O10 Al3 O8 Al6 87.3(3) . . . . ?
 O10 Al3 O8 Al6 -78.9(3) . . . 4_565 ?
 O10 Al3 O9 Al1 100.4(3) . . . 3_655 ?
 O10 Al3 O9 Al5 -83.2(3) . . . . ?
 O10 C18 C19 C20 4.4(6) . . . . ?
 O10 C18 C19 C24 -175.4(4) . . . . ?
 O27 C43 C44 C49 -3.2(7) . . . . ?
 O27 C43 C44 C45 175.8(4) . . . . ?
 O11 C18 C19 C20 -173.6(5) . . . . ?
 O11 C18 C19 C24 6.6(7) . . . . ?
 O2 S1 C8 C9 172.6(3) . . . . ?
 O2 S1 C8 C13 -12.8(4) . . . . ?
 O2 S1 N1 C4 -170.0(7) . . . . ?
 O2 S1 N1 C3 44.5(8) . . . . ?
 O3 C14 C11 C10 -12.6(8) . . . . ?
 O3 C14 C11 C12 170.7(5) . . . . ?
 O29 S3 C47 C48 -26.5(5) . . . . ?
 O29 S3 C47 C46 157.8(4) . . . . ?
 O29 S3 N3 C53 -166.8(8) . . . . ?
 O29 S3 N3 C52 39.7(8) . . . . ?
 O28 S3 C47 C48 -156.4(4) . . . . ?
 O28 S3 C47 C46 27.9(4) . . . . ?
 O28 S3 N3 C53 -36.3(9) . . . . ?
 O28 S3 N3 C52 170.2(7) . . . . ?
 C18 C19 C24 C23 179.8(5) . . . . ?
 O1 S1 C8 C9 42.5(4) . . . . ?
 O1 S1 C8 C13 -142.9(4) . . . . ?
 O1 S1 N1 C4 -40.7(8) . . . . ?
 O1 S1 N1 C3 173.9(7) . . . . ?
 C49 C48 C47 S3 -175.7(4) . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C48 C49 C44 C43 178.9(5) . . . . ?
 C48 C49 C44 C45 0.0 . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 S3 N3 C53 78.0(9) . . . . ?
 C47 S3 N3 C52 -75.5(8) . . . . ?
 C47 C46 C45 C44 0.0 . . . . ?
 C46 C45 C44 C43 -178.9(5) . . . . ?
 C46 C45 C44 C49 0.0 . . . . ?
 C44 C49 C48 C47 0.0 . . . . ?
 C10 C9 C8 S1 174.7(3) . . . . ?
 C10 C9 C8 C13 0.0 . . . . ?
 C9 C10 C11 C14 -176.8(4) . . . . ?
 C9 C10 C11 C12 0.0 . . . . ?
 C9 C8 C13 C12 0.0 . . . . ?
 C8 S1 N1 C4 75.6(8) . . . . ?
 C8 S1 N1 C3 -69.8(8) . . . . ?
 C8 C13 C12 C11 0.0 . . . . ?
 C13 C12 C11 C14 176.6(5) . . . . ?
 C13 C12 C11 C10 0.0 . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 N3 S3 C47 C48 89.2(5) . . . . ?
 N3 S3 C47 C46 -86.6(5) . . . . ?
 N3 C53 C54 C55 -170(2) . . . . ?
 N3 C53 C54 C56 -22(4) . . . . ?
 N3 C52 C51 C50 173.4(14) . . . . ?
 N1 S1 C8 C9 -72.7(5) . . . . ?
 N1 S1 C8 C13 101.9(5) . . . . ?
 N1 C4 C5 C6 -57(3) . . . . ?
 N1 C4 C5 C7 -174.0(19) . . . . ?
 N1 C3 C2 C1 -179.2(14) . . . . ?
 O12 S2 N2 C27 27(2) . . . . ?
 O12 S2 N2 C28 -174.4(11) . . . . ?
 O12 S2 C22 C21 155.9(6) . . . . ?
 O12 S2 C22 C23 -24.9(7) . . . . ?
 N2 S2 C22 C21 -89.7(7) . . . . ?
 N2 S2 C22 C23 89.5(7) . . . . ?
 N2 C27 C26 C25 139(5) . . . . ?
 N2 C28 C29 C65 -178.1(16) . . . . ?
 O13 S2 N2 C27 161.1(19) . . . . ?
 O13 S2 N2 C28 -40.0(12) . . . . ?
 O13 S2 C22 C21 21.5(6) . . . . ?
 O13 S2 C22 C23 -159.3(5) . . . . ?
 C21 C20 C19 C18 -179.8(5) . . . . ?
 C21 C20 C19 C24 0.0 . . . . ?
 C20 C21 C22 S2 179.2(4) . . . . ?
 C20 C21 C22 C23 0.0 . . . . ?
 C20 C19 C24 C23 0.0 . . . . ?
 C19 C24 C23 C22 0.0 . . . . ?
 C24 C23 C22 S2 -179.2(4) . . . . ?
 C24 C23 C22 C21 0.0 . . . . ?
 C22 S2 N2 C27 -85(2) . . . . ?
 C22 S2 N2 C28 73.8(12) . . . . ?
 C22 C21 C20 C19 0.0 . . . . ?
 C27 N2 C28 C29 -102(3) . . . . ?
 C28 N2 C27 C26 -40(8) . . . . ?
 C53 N3 C52 C51 100.9(15) . . . . ?
 C4 N1 C3 C2 117.0(12) . . . . ?
 C52 N3 C53 C54 -82.7(16) . . . . ?
 C3 N1 C4 C5 -82.8(14) . . . . ?
 C64 C61 C62 C63 -179.9(19) . . . . ?
 C64 C61 C60 C59 180(2) . . . . ?
 C62 C61 C64 O65 176.4(18) . . . . ?
 C62 C61 C64 C66 49(3) . . . . ?
 C62 C61 C64 C30 -85(3) . . . . ?
 C62 C61 C60 C59 49(3) . . . . ?
 C62 C63 C58 C59 -2(3) . . . . ?
 C62 C63 C58 C57 -179.0(17) . . . . ?
 C58 C59 C60 C61 -37(3) . . . . ?
 C58 C63 C62 C61 19(3) . . . . ?
 C60 C61 C64 O65 48(3) . . . . ?
 C60 C61 C64 C66 -80(3) . . . . ?
 C60 C61 C64 C30 147(2) . . . . ?
 C60 C61 C62 C63 -40(3) . . . . ?
 C60 C59 C58 C63 9(3) . . . . ?
 C60 C59 C58 C57 -174.1(18) . . . . ?

_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 -0.041 -0.006 0.215 9.5 0.0 ?
 2 0.009 0.019 0.411 23.1 1.2 ?
 3 -0.009 -0.019 0.589 23.1 1.2 ?
 4 0.041 0.006 0.785 9.5 0.0 ?
 5 -0.250 0.250 1.000 528.4 53.9 ?
 6 0.006 0.459 0.785 9.5 0.0 ?
 7 0.019 0.491 0.411 23.1 1.3 ?
 8 -0.019 0.509 0.589 23.1 1.1 ?
 9 -0.006 0.541 0.215 9.5 0.0 ?
 10 0.250 0.750 0.000 528.4 53.8 ?
 11 0.061 0.241 0.130 19.7 1.0 ?
 12 0.250 0.250 0.612 87.3 29.9 ?
 13 0.241 0.439 0.130 19.7 1.0 ?
 14 0.250 0.750 0.500 25.5 1.3 ?
 15 0.259 0.061 0.130 19.7 1.5 ?
 16 0.439 0.259 0.130 19.7 1.4 ?
 17 0.459 0.494 0.785 9.5 0.0 ?
 18 0.481 0.009 0.411 23.1 1.1 ?
 19 0.491 0.481 0.411 23.1 1.2 ?
 20 0.509 0.519 0.589 23.1 1.2 ?
 21 0.494 0.041 0.785 9.5 0.0 ?
 22 0.506 0.959 0.215 9.5 0.0 ?
 23 0.519 -0.009 0.589 23.1 1.3 ?
 24 0.541 0.506 0.215 9.5 0.0 ?
 25 0.561 0.741 0.870 19.7 1.0 ?
 26 0.750 0.750 0.388 87.3 29.9 ?
 27 0.741 0.939 0.870 19.7 1.0 ?
 28 0.750 0.250 0.500 25.5 1.3 ?
 29 0.759 0.561 0.870 19.7 1.4 ?
 30 0.939 0.759 0.870 19.7 1.3 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.237
_oxdiff_exptl_absorpt_empirical_full_min  0.662
# start Validation Reply Form
_vrf_PLAT220_SAlOC-1@G4
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.6 Ratio
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT241_SAlOC-1@G4
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of        C27 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT242_SAlOC-1@G4
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N2 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
