data_SAlOC-1-recover
_audit_creation_date               2024-07-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C216 H358 Al32 N12 O110 Pb6 S12'
_chemical_formula_sum              'C216 H358 Al32 N12 O110 Pb6 S12'
_chemical_formula_weight           7374.34
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     29.8435(5)
_cell_length_b                     29.8435(5)
_cell_length_c                     19.3447(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17229.1(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      12030
_cell_measurement_temperature      99.95(16)
_cell_measurement_theta_max        59.3010
_cell_measurement_theta_min        2.5710
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.282
_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      1.421
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7436
_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    0.0475
_diffrn_reflns_av_unetI/netI       0.0550
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.972
_diffrn_reflns_limit_h_max         36
_diffrn_reflns_limit_h_min         -36
_diffrn_reflns_limit_k_max         38
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              51617
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.972
_diffrn_reflns_theta_full          53.543
_diffrn_reflns_theta_max           60.103
_diffrn_reflns_theta_min           2.366
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.95(16)
_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  0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     15.00  59.00   0.50    0.13    --   -1.41  57.00-180.00   88
  2  ω    -24.00  13.00   0.50    0.13    --   -1.41  57.00-180.00   74
  3  ω   -110.00 -44.00   0.50    0.80    --  -78.59 125.00-180.00  132
  4  ω    -69.00 -38.00   0.50    0.80    --  -78.59 125.00 -60.00   62
  5  ω    -69.00 -35.00   0.50    0.80    --  -78.59  38.00 -90.00   68
  6  ω   -131.00 -39.00   0.50    0.80    --  -78.59 -16.00 -14.00  184
  7  ω   -137.00 -94.00   0.50    0.80    --  -78.59-137.00 124.00   86
;
_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        -0.0411916000
_diffrn_orient_matrix_UB_12        -0.0175465000
_diffrn_orient_matrix_UB_13        -0.0046112000
_diffrn_orient_matrix_UB_21        0.0177120000
_diffrn_orient_matrix_UB_22        -0.0402590000
_diffrn_orient_matrix_UB_23        -0.0136139000
_diffrn_orient_matrix_UB_31        0.0007292000
_diffrn_orient_matrix_UB_32        -0.0093162000
_diffrn_orient_matrix_UB_33        0.0677367000
_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                  8856
_reflns_number_total               18988
_reflns_odcompleteness_completeness  99.81
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.917
_refine_diff_density_min           -0.658
_refine_diff_density_rms           0.147
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       887
_refine_ls_number_reflns           18988
_refine_ls_number_restraints       744
_refine_ls_R_factor_all            0.1508
_refine_ls_R_factor_gt             0.0917
_refine_ls_restrained_S_all        1.019
_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)+(0.1920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2668
_refine_ls_wR_factor_ref           0.3196
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21,H21A,H21B} of C21, All C(H,H) groups, All C(H,H,H,H)
  groups, All O(H) groups
 At 1.5 times of:
  {H20A,H20B,H20C} of C20, {H46A,H46B,H46C} of C46, {H42A,H42B,H42C} of C42,
  {H2A,H2B,H2C} of C2, {H7A,H7B,H7C} of C7, {H19A,H19B,H19C} of C19, {H25A,H25B,
  H25C} of C25, {H1A,H1B,H1C} of C1, {H8A,H8B,H8C} of C8, {H45A,H45B,H45C} of
  C45, {H58A,H58B,H58C} of C58, {H39A,H39B,H39C} of C39, {H56A,H56B,H56C} of
  C56, {H18A,H18B,H18C} of C18, {H41A,H41B,H41C} of C41, {H35A,H35B,H35C} of
  C35, {H34A,H34B,H34C} of C34, {H16A,H16B,H16C} of C16, {H38A,H38B,H38C} of
  C38, {H36A,H36B,H36C} of C36
2. Restrained distances
 C19-C22
 2.416 with sigma of 0.02
 C1-C3
 1.5 with sigma of 0.02
 C42-C43
 1.5 with sigma of 0.02
 C44-C42
 2.5 with sigma of 0.02
 C1-C4
 2.5 with sigma of 0.02
 C25-C24
 1.5 with sigma of 0.02
 C48-C46
 2.5 with sigma of 0.02
 C47-C48
 1.5 with sigma of 0.02
 C19-C21
 1.5 with sigma of 0.02
 C2-C3
 1.5 with sigma of 0.02
 N3-C48
 1.49 with sigma of 0.02
 C2-C4
 2.5 with sigma of 0.02
 C8-C5
 2.5 with sigma of 0.02
 C47-C46
 1.5 with sigma of 0.02
 C8-C6
 1.5 with sigma of 0.02
 C6-C7
 1.5 with sigma of 0.02
 C5-C7
 2.5 with sigma of 0.02
 C23-C24
 1.5 with sigma of 0.02
 C43-C44
 1.49 with sigma of 0.02
 C44-C43
 1.5 with sigma of 0.02
 N3-C44
 1.49 with sigma of 0.02
 C47-N3
 2.62 with sigma of 0.02
 S1-N1
 1.62 with sigma of 0.02
 N1-C4
 1.49 with sigma of 0.02
 C3-C4
 1.5 with sigma of 0.02
 N1-C5
 1.49 with sigma of 0.02
 C5-C4
 2.76 with sigma of 0.02
 C5-S1
 2.66 with sigma of 0.02
 C4-S1
 2.66 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 S3-O29
 1.44 with sigma of 0.02
 O2-O1
 2.6 with sigma of 0.02
 C6-N1
 2.5 with sigma of 0.02
 S3-O28
 1.44 with sigma of 0.02
 C43-N3
 2.5 with sigma of 0.02
 O1-O2
 2.55 with sigma of 0.02
 S1-O2
 1.44 with sigma of 0.001
 S1-O1
 1.44 with sigma of 0.001
 S1-C14
 2.7 with sigma of 0.01
 S1-C10
 2.7 with sigma of 0.01
3. Rigid bond restraints
 C7, C6, C5, C4, C3, C2, C20, C19, C22, C24, C25, C23, C46, C47, C48, C44, C43,
  C21, C42, C53, C54, C49, C56, C58, C38, C36, C9, C10, C11, C14, C13, C12, C34,
  C35, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, O2, O14, O13, O29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1, N2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S1, S2, S3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C20 \\sim C19 \\sim C22
\\sim C24 \\sim C25 \\sim C23 \\sim C46 \\sim C47 \\sim C48 \\sim C44 \\sim C43
\\sim C21 \\sim C42 \\sim C53 \\sim C54 \\sim C49 \\sim C56 \\sim C58 \\sim C38
\\sim C36 \\sim C9 \\sim C10 \\sim C11 \\sim C14 \\sim C13 \\sim C12 \\sim C34
\\sim C35 \\sim C50: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O1 \\sim O2 \\sim O14 \\sim O13 \\sim O29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N1 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
S1 \\sim S2 \\sim S3: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O28)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C50, C49, C54, C53, C36, C38, C56, C58, O29, S3, O28, N3, C45, C46, C47, C48,
 C44, C43, C42, C35, C34, C13, C12, C11, C10, C9, C14, C25, C24, C23, O13, O14,
 S2, N2, C20, C19, C21, O1, O2, S1, N1, C1, C3, C4, C2, C6, C7, C8, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: H21(0.5) H21A(0.5) H21B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) H47A(0.5) H47B(0.5) C46(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) H2C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) H6AA(0.5)
 H6AB(0.5) H6BC(0.5) H6BD(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
7.a Riding coordinates:
 O20(H20), O8(H8), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C48(H48A,H48B), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C2(H2A,H2B,
 H2C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C45(H45A,H45B,H45C), C8(H8A,H8B,H8C)
7.b Ternary CH refined with riding coordinates:
 C40(H40), C33(H33), C57(H57), C37(H37), C17(H17)
7.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C21(H21A,H21B), C23(H23A,H23B), C44(H44A,
 H44B), C43(H43A,H43B), C47(H47A,H47B), C4(H4A,H4B), C3(H3AA,H3AB), C3(H3BC,
 H3BD), C5(H5A,H5B), C6(H6AA,H6AB), C6(H6BC,H6BD)
7.d Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C31(H31), C30(H30), C53(H53), C54(H54), C50(H50),
 C51(H51), C11(H11), C10(H10), C14(H14), C13(H13), C21(H21)
7.e Fitted hexagon refined as free rotating group:
 C29(C28,C27,C26,C31,C30), C52(C53,C54,C49,C50,C51), C11(C10,C9,C14,C13,C12)
7.f Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C34(H34A,H34B,
 H34C), C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C16(H16A,H16B,H16C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Pb2 Pb 0.30959(2) 0.47758(2) 0.62478(2) 0.1009(2) Uani 1 1 d . . . . .
 Pb3 Pb 0.250000 0.250000 0.98527(4) 0.1073(3) Uani 1 4 d S T P . .
 Pb1 Pb 0.250000 0.250000 0.24379(4) 0.1188(4) Uani 1 4 d S T P . .
 Al8 Al 0.26656(10) 0.31534(10) 0.84521(12) 0.0861(7) Uani 1 1 d . . . . .
 Al6 Al 0.35598(10) 0.31302(9) 0.75341(13) 0.0872(7) Uani 1 1 d . . . . .
 Al5 Al 0.34455(10) 0.37256(10) 0.61414(13) 0.0888(7) Uani 1 1 d . . . . .
 Al7 Al 0.39183(9) 0.21382(10) 0.72447(14) 0.0880(7) Uani 1 1 d . . . . .
 Al4 Al 0.22674(10) 0.40288(10) 0.61489(13) 0.0895(7) Uani 1 1 d . . . . .
 Al2 Al 0.28065(10) 0.36785(10) 0.47719(14) 0.0944(8) Uani 1 1 d . . . . .
 Al3 Al 0.17593(10) 0.37679(10) 0.50445(15) 0.0953(8) Uani 1 1 d . . . . .
 Al1 Al 0.21649(12) 0.30724(13) 0.38411(14) 0.1032(9) Uani 1 1 d . . . . .
 S2 S 0.09184(13) 0.63802(14) 0.3981(3) 0.1525(14) Uani 1 1 d . U . . .
 O19 O 0.3313(2) 0.3538(2) 0.7022(3) 0.0858(15) Uani 1 1 d . . . . .
 O24 O 0.250000 0.250000 0.8688(5) 0.088(3) Uani 1 4 d S T P . .
 O15 O 0.2895(2) 0.4053(2) 0.6278(3) 0.0858(15) Uani 1 1 d . . . . .
 O23 O 0.31504(19) 0.28770(19) 0.8082(3) 0.0853(15) Uani 1 1 d . . . . .
 O17 O 0.3895(2) 0.3320(2) 0.5987(3) 0.0936(17) Uani 1 1 d . . . . .
 O6 O 0.2337(2) 0.3806(2) 0.5266(3) 0.0960(17) Uani 1 1 d . . . . .
 O20 O 0.2818(2) 0.3718(2) 0.8157(3) 0.0878(15) Uani 1 1 d . . . . .
 H20 H 0.310233 0.380911 0.829223 0.105 Uiso 1 1 d R U . . .
 O22 O 0.3994(2) 0.3374(2) 0.8041(3) 0.1027(19) Uani 1 1 d . . . . .
 O12 O 0.1491(3) 0.4281(2) 0.4745(3) 0.110(2) Uani 1 1 d . . . . .
 O7 O 0.2686(2) 0.3210(2) 0.4235(3) 0.0960(17) Uani 1 1 d . . . . .
 O9 O 0.250000 0.250000 0.3576(6) 0.101(4) Uani 1 4 d S T P . .
 O27 O 0.4483(2) 0.1975(2) 0.7413(3) 0.0963(17) Uani 1 1 d . . . . .
 O16 O 0.3277(2) 0.3567(2) 0.5274(3) 0.0899(16) Uani 1 1 d . . . . .
 S3 S 0.5734(3) 0.4344(3) 0.9620(5) 0.252(3) Uani 1 1 d D U . . .
 O25 O 0.2675(2) 0.3240(2) 0.9360(3) 0.0983(18) Uani 1 1 d . . . . .
 O26 O 0.38060(19) 0.27083(19) 0.7039(3) 0.0845(15) Uani 1 1 d . . . . .
 O18 O 0.3720(2) 0.4250(2) 0.6163(3) 0.0981(18) Uani 1 1 d . . . . .
 O8 O 0.1872(2) 0.3568(2) 0.4142(3) 0.1019(18) Uani 1 1 d . . . . .
 H8 H 0.178229 0.381481 0.395929 0.122 Uiso 1 1 d R U . . .
 O21 O 0.3625(3) 0.3866(3) 0.8686(4) 0.113(2) Uani 1 1 d . . . . .
 O5 O 0.2277(2) 0.4629(2) 0.6157(3) 0.1023(19) Uani 1 1 d . . . . .
 O4 O 0.2890(3) 0.4120(3) 0.4182(4) 0.114(2) Uani 1 1 d . . . . .
 S1 S 0.2383(4) 0.5850(4) 0.2107(5) 0.349(6) Uani 1 1 d D U . . .
 O10 O 0.2116(3) 0.3148(3) 0.2920(3) 0.122(2) Uani 1 1 d . . . . .
 O3 O 0.3035(3) 0.4693(3) 0.4897(6) 0.142(3) Uani 1 1 d . . . . .
 O13 O 0.0658(4) 0.6486(3) 0.4571(6) 0.153(3) Uani 1 1 d . U . . .
 C55 C 0.3973(6) 0.3696(4) 0.8486(6) 0.119(4) Uani 1 1 d . . . . .
 O14 O 0.0747(3) 0.6462(4) 0.3298(5) 0.164(4) Uani 1 1 d . U . . .
 C29 C 0.1272(3) 0.4914(2) 0.4093(5) 0.116(3) Uani 1 1 d G . . . .
 C28 C 0.1331(3) 0.5151(3) 0.3481(4) 0.157(6) Uani 1 1 d G . . . .
 H28 H 0.145197 0.500605 0.308658 0.189 Uiso 1 1 calc R U . . .
 C27 C 0.1211(3) 0.5601(3) 0.3447(4) 0.151(5) Uani 1 1 d G . . . .
 H27 H 0.125062 0.576292 0.302871 0.181 Uiso 1 1 calc R U . . .
 C26 C 0.1033(3) 0.5813(2) 0.4025(5) 0.118(4) Uani 1 1 d G . . . .
 C31 C 0.0975(3) 0.5576(3) 0.4637(4) 0.129(4) Uani 1 1 d G . . . .
 H31 H 0.085375 0.572169 0.503139 0.154 Uiso 1 1 calc R U . . .
 C30 C 0.1095(3) 0.5127(3) 0.4671(4) 0.124(4) Uani 1 1 d G . . . .
 H30 H 0.105510 0.496482 0.508927 0.149 Uiso 1 1 calc R U . . .
 C40 C 0.2692(5) 0.3666(4) 0.9719(5) 0.125(4) Uani 1 1 d . . . . .
 H40 H 0.292516 0.385978 0.949775 0.150 Uiso 1 1 calc R U . . .
 C33 C 0.1924(4) 0.4932(4) 0.6023(6) 0.109(3) Uani 1 1 d . . . . .
 H33 H 0.171204 0.479029 0.568748 0.130 Uiso 1 1 calc R U . . .
 C32 C 0.1427(5) 0.4438(5) 0.4130(8) 0.138(5) Uani 1 1 d . . . . .
 C57 C 0.4756(4) 0.1963(5) 0.8021(7) 0.122(4) Uani 1 1 d . . . . .
 H57 H 0.454360 0.199652 0.841683 0.146 Uiso 1 1 calc R U . . .
 C37 C 0.4200(4) 0.4345(4) 0.6097(7) 0.120(4) Uani 1 1 d . . . . .
 H37 H 0.438060 0.407367 0.597429 0.144 Uiso 1 1 calc R U . . .
 C15 C 0.2931(4) 0.4541(5) 0.4311(7) 0.120(4) Uani 1 1 d . . . . .
 C52 C 0.4401(3) 0.3874(3) 0.8728(5) 0.126(4) Uani 1 1 d G . . . .
 C53 C 0.4793(4) 0.3642(3) 0.8579(5) 0.187(5) Uani 1 1 d G U . . .
 H53 H 0.478432 0.338555 0.828855 0.225 Uiso 1 1 calc R U . . .
 C54 C 0.5198(3) 0.3786(5) 0.8856(7) 0.192(5) Uani 1 1 d G U . . .
 H54 H 0.546638 0.362737 0.875421 0.231 Uiso 1 1 calc R U . . .
 C49 C 0.5211(3) 0.4161(5) 0.9281(6) 0.191(4) Uani 1 1 d G U . . .
 C50 C 0.4818(4) 0.4393(3) 0.9429(6) 0.186(5) Uani 1 1 d G U . . .
 H50 H 0.482715 0.464917 0.971974 0.224 Uiso 1 1 calc R U . . .
 C51 C 0.4413(3) 0.4249(3) 0.9153(6) 0.171(6) Uani 1 1 d G . . . .
 H51 H 0.414508 0.440736 0.925407 0.205 Uiso 1 1 calc R U . . .
 O11 O 0.1495(7) 0.4244(4) 0.3597(6) 0.239(8) Uani 1 1 d . . . . .
 C39 C 0.2247(5) 0.3895(5) 0.9674(7) 0.152(5) Uani 1 1 d . . . . .
 H39A H 0.200965 0.368420 0.980433 0.228 Uiso 1 1 calc R U . . .
 H39B H 0.219677 0.399839 0.919926 0.228 Uiso 1 1 calc R U . . .
 H39C H 0.224249 0.415225 0.998860 0.228 Uiso 1 1 calc R U . . .
 C17 C 0.1864(6) 0.3470(5) 0.2567(6) 0.149(5) Uani 1 1 d . . . . .
 H17 H 0.187490 0.376476 0.281320 0.178 Uiso 1 1 calc R U . . .
 N2 N 0.1384(6) 0.6632(5) 0.4093(10) 0.186(5) Uani 1 1 d . U . . .
 C18 C 0.1357(6) 0.3288(8) 0.2520(10) 0.202(8) Uani 1 1 d . . . . .
 H18A H 0.116280 0.352517 0.233858 0.303 Uiso 1 1 calc R U . . .
 H18B H 0.125455 0.320079 0.298194 0.303 Uiso 1 1 calc R U . . .
 H18C H 0.134638 0.302809 0.221167 0.303 Uiso 1 1 calc R U . . .
 C35 C 0.2132(6) 0.5343(5) 0.5683(10) 0.180(6) Uani 1 1 d . U . . .
 H35A H 0.232208 0.549957 0.601919 0.270 Uiso 1 1 calc R U . . .
 H35B H 0.189455 0.554495 0.552476 0.270 Uiso 1 1 calc R U . . .
 H35C H 0.231462 0.524916 0.528775 0.270 Uiso 1 1 calc R U . . .
 C34 C 0.1682(7) 0.5026(7) 0.6661(10) 0.209(8) Uani 1 1 d . U . . .
 H34A H 0.147991 0.477610 0.676523 0.313 Uiso 1 1 calc R U . . .
 H34B H 0.150671 0.530156 0.660541 0.313 Uiso 1 1 calc R U . . .
 H34C H 0.189597 0.506364 0.704020 0.313 Uiso 1 1 calc R U . . .
 C41 C 0.2824(6) 0.3571(5) 1.0429(6) 0.160(6) Uani 1 1 d . . . . .
 H41A H 0.292417 0.384873 1.065163 0.240 Uiso 1 1 calc R U . . .
 H41B H 0.306897 0.335269 1.043056 0.240 Uiso 1 1 calc R U . . .
 H41C H 0.256731 0.344896 1.068230 0.240 Uiso 1 1 calc R U . . .
 C11 C 0.2591(4) 0.4694(3) 0.3131(6) 0.185(4) Uani 1 1 d G U . . .
 H11 H 0.255289 0.438200 0.305066 0.222 Uiso 1 1 calc R U . . .
 C10 C 0.2455(4) 0.5002(3) 0.2635(5) 0.197(4) Uani 1 1 d DG U . . .
 H10 H 0.232463 0.490083 0.221487 0.236 Uiso 1 1 calc R U . . .
 C9 C 0.2511(4) 0.5458(3) 0.2752(5) 0.195(4) Uani 1 1 d G U . . .
 C14 C 0.2702(4) 0.5606(3) 0.3367(5) 0.192(4) Uani 1 1 d DG U . . .
 H14 H 0.273999 0.591763 0.344711 0.231 Uiso 1 1 calc R U . . .
 C13 C 0.2838(4) 0.5298(4) 0.3863(4) 0.182(4) Uani 1 1 d G U . . .
 H13 H 0.296825 0.539880 0.428291 0.218 Uiso 1 1 calc R U . . .
 C12 C 0.2782(4) 0.4842(4) 0.3745(5) 0.170(4) Uani 1 1 d G U . . .
 C22 C 0.1662(13) 0.6604(11) 0.3477(19) 0.314(10) Uani 1 1 d D U . . .
 H22A H 0.148786 0.643682 0.312552 0.377 Uiso 1 1 calc R U . . .
 H22B H 0.192436 0.641708 0.359517 0.377 Uiso 1 1 calc R U . . .
 C56 C 0.5034(7) 0.2363(8) 0.8037(10) 0.206(7) Uani 1 1 d . U . . .
 H56A H 0.520395 0.237120 0.846979 0.309 Uiso 1 1 calc R U . . .
 H56B H 0.484269 0.262944 0.800606 0.309 Uiso 1 1 calc R U . . .
 H56C H 0.524188 0.235857 0.764482 0.309 Uiso 1 1 calc R U . . .
 C16 C 0.2047(7) 0.3511(7) 0.1872(8) 0.208(9) Uani 1 1 d . . . . .
 H16A H 0.207679 0.321300 0.166613 0.313 Uiso 1 1 calc R U . . .
 H16B H 0.234225 0.365470 0.189490 0.313 Uiso 1 1 calc R U . . .
 H16C H 0.184565 0.369427 0.158874 0.313 Uiso 1 1 calc R U . . .
 C36 C 0.4250(6) 0.4705(6) 0.5608(11) 0.196(7) Uani 1 1 d . U . . .
 H36A H 0.433219 0.458243 0.515520 0.294 Uiso 1 1 calc R U . . .
 H36B H 0.448565 0.490968 0.576631 0.294 Uiso 1 1 calc R U . . .
 H36C H 0.396654 0.486886 0.556863 0.294 Uiso 1 1 calc R U . . .
 C38 C 0.4336(7) 0.4545(8) 0.6729(11) 0.212(8) Uani 1 1 d . U . . .
 H38A H 0.408794 0.472127 0.691929 0.318 Uiso 1 1 calc R U . . .
 H38B H 0.459329 0.474216 0.664444 0.318 Uiso 1 1 calc R U . . .
 H38C H 0.442128 0.431106 0.705874 0.318 Uiso 1 1 calc R U . . .
 C58 C 0.4989(6) 0.1552(7) 0.8145(9) 0.190(7) Uani 1 1 d . U . . .
 H58A H 0.520298 0.149835 0.777084 0.285 Uiso 1 1 calc R U . . .
 H58B H 0.477259 0.130530 0.816430 0.285 Uiso 1 1 calc R U . . .
 H58C H 0.514918 0.157170 0.858612 0.285 Uiso 1 1 calc R U . . .
 C24 C 0.1541(9) 0.7013(9) 0.5284(12) 0.252(7) Uani 1 1 d D U . . .
 H24A H 0.122594 0.711694 0.531076 0.302 Uiso 1 1 calc R U . . .
 H24B H 0.171842 0.726673 0.510186 0.302 Uiso 1 1 calc R U . . .
 C21 C 0.1884(14) 0.7133(12) 0.3037(19) 0.313(10) Uani 1 1 d D U . . .
 H21 H 0.216257 0.721463 0.283542 0.376 Uiso 0.5 1 calc R U P A 1
 H21A H 0.216456 0.708464 0.277369 0.376 Uiso 0.5 1 calc R U P B 2
 H21B H 0.165816 0.729090 0.275312 0.376 Uiso 0.5 1 calc R U P B 2
 C23 C 0.1556(9) 0.6651(8) 0.4751(13) 0.240(7) Uani 1 1 d D U . . .
 H23A H 0.187865 0.658565 0.469295 0.287 Uiso 1 1 calc R U . . .
 H23B H 0.142795 0.638533 0.498632 0.287 Uiso 1 1 calc R U . . .
 C25 C 0.1695(11) 0.6934(11) 0.6015(13) 0.276(9) Uani 1 1 d D U . . .
 H25A H 0.189459 0.670771 0.596515 0.414 Uiso 1 1 d R U . . .
 H25B H 0.150609 0.680471 0.638025 0.414 Uiso 1 1 d R U . . .
 H25C H 0.180619 0.722021 0.618025 0.414 Uiso 1 1 d R U . . .
 C20 C 0.150(2) 0.734(2) 0.312(3) 0.306(12) Uani 0.5 1 d . U P C 1
 H20A H 0.136997 0.721470 0.354999 0.458 Uiso 0.5 1 d R U P C 1
 H20B H 0.129277 0.728880 0.273929 0.458 Uiso 0.5 1 d R U P C 1
 H20C H 0.155717 0.765680 0.318159 0.458 Uiso 0.5 1 d R U P C 1
 C19 C 0.195(3) 0.7334(16) 0.373(3) 0.309(12) Uani 0.5 1 d D U P C 2
 H19A H 0.168757 0.751247 0.372448 0.463 Uiso 0.5 1 d R U P C 2
 H19B H 0.223197 0.746867 0.362618 0.463 Uiso 0.5 1 d R U P C 2
 H19C H 0.196777 0.716187 0.417298 0.463 Uiso 0.5 1 d R U P C 2
 C48 C 0.5990(11) 0.3667(10) 1.0443(18) 0.331(12) Uani 1 1 d D U . . .
 H48A H 0.609128 0.366558 0.997239 0.397 Uiso 1 1 d R U . . .
 H48B H 0.576478 0.345278 1.047989 0.397 Uiso 1 1 d R U . . .
 C44 C 0.5513(18) 0.4078(11) 1.105(2) 0.445(16) Uani 1 1 d D U . . .
 H44A H 0.521958 0.393838 1.094303 0.534 Uiso 1 1 calc R U . . .
 H44B H 0.567218 0.387462 1.137042 0.534 Uiso 1 1 calc R U . . .
 C43 C 0.5429(16) 0.4506(15) 1.141(2) 0.448(16) Uani 1 1 d D U . . .
 H43A H 0.541877 0.475164 1.106823 0.537 Uiso 1 1 calc R U . . .
 H43B H 0.568147 0.456717 1.173052 0.537 Uiso 1 1 calc R U . . .
 C42 C 0.4993(14) 0.4505(15) 1.182(3) 0.454(17) Uani 1 1 d D U . . .
 H42A H 0.476397 0.434989 1.154932 0.680 Uiso 1 1 d R U . . .
 H42B H 0.490317 0.481759 1.189232 0.680 Uiso 1 1 d R U . . .
 H42C H 0.502367 0.435699 1.227292 0.680 Uiso 1 1 d R U . . .
 C47 C 0.6450(12) 0.3558(11) 1.071(2) 0.335(12) Uani 1 1 d D U . . .
 H47A H 0.644121 0.326167 1.094077 0.402 Uiso 0.5 1 calc R U P D 1
 H47B H 0.665879 0.353443 1.031371 0.402 Uiso 0.5 1 calc R U P D 1
 C46 C 0.6627(18) 0.389(2) 1.120(3) 0.336(15) Uani 0.5 1 d D U P E 1
 H46A H 0.640295 0.378460 1.153291 0.505 Uiso 0.5 1 d R U P E 1
 H46B H 0.658225 0.421330 1.112011 0.505 Uiso 0.5 1 d R U P E 1
 H46C H 0.692815 0.384350 1.139251 0.505 Uiso 0.5 1 d R U P E 1
 N3 N 0.5775(7) 0.4104(8) 1.0398(13) 0.264(8) Uani 1 1 d D U . . .
 N1 N 0.2788(6) 0.5890(6) 0.1537(8) 0.222(6) Uani 1 1 d D U . . .
 C4 C 0.2815(10) 0.5468(10) 0.1088(13) 0.337(12) Uani 1 1 d D U . . .
 H4A H 0.301704 0.526716 0.135086 0.404 Uiso 1 1 calc R U . . .
 H4B H 0.251325 0.533273 0.113114 0.404 Uiso 1 1 calc R U . . .
 C3 C 0.2940(13) 0.5382(12) 0.0342(15) 0.340(12) Uani 1 1 d D U . . .
 H3AA H 0.323899 0.551332 0.024901 0.408 Uiso 0.5 1 calc R U P F 1
 H3AB H 0.296066 0.505475 0.026297 0.408 Uiso 0.5 1 calc R U P F 1
 H3BC H 0.315147 0.561623 0.018351 0.408 Uiso 0.5 1 calc R U P G 2
 H3BD H 0.266868 0.539760 0.004994 0.408 Uiso 0.5 1 calc R U P G 2
 C5 C 0.3180(7) 0.6154(9) 0.1840(15) 0.352(13) Uani 1 1 d D U . . .
 H5A H 0.346307 0.599567 0.173672 0.422 Uiso 1 1 calc R U . . .
 H5B H 0.314666 0.616928 0.234895 0.422 Uiso 1 1 calc R U . . .
 C2 C 0.260(2) 0.558(2) -0.015(2) 0.335(15) Uani 0.5 1 d D U P H 1
 H2A H 0.233339 0.562577 0.012862 0.503 Uiso 0.5 1 d R U P H 1
 H2B H 0.252899 0.540137 -0.055928 0.503 Uiso 0.5 1 d R U P H 1
 H2C H 0.272329 0.587097 -0.029518 0.503 Uiso 0.5 1 d R U P H 1
 C7 C 0.2750(17) 0.6797(18) 0.134(4) 0.359(15) Uani 0.5 1 d D U P I 1
 H7A H 0.248300 0.674651 0.162251 0.538 Uiso 0.5 1 d R U P I 1
 H7B H 0.273170 0.661291 0.091911 0.538 Uiso 0.5 1 d R U P I 1
 H7C H 0.276800 0.711371 0.121001 0.538 Uiso 0.5 1 d R U P I 1
 C6 C 0.3204(12) 0.6633(9) 0.155(2) 0.352(13) Uani 1 1 d D U . . .
 H6AA H 0.333069 0.683623 0.190185 0.423 Uiso 0.5 1 calc R U P I 1
 H6AB H 0.340622 0.663701 0.114166 0.423 Uiso 0.5 1 calc R U P I 1
 H6BC H 0.317481 0.662637 0.103797 0.423 Uiso 0.5 1 calc R U P I 2
 H6BD H 0.295794 0.681751 0.173840 0.423 Uiso 0.5 1 calc R U P I 2
 O29 O 0.5681(5) 0.4839(5) 0.9691(9) 0.255(7) Uani 1 1 d D U . . .
 O1 O 0.2068(4) 0.5535(4) 0.1823(5) 0.209(5) Uani 1 1 d D U . . .
 O2 O 0.2354(7) 0.6265(4) 0.2485(7) 0.335(10) Uani 1 1 d D U . . .
 O28 O 0.6081(7) 0.4188(7) 0.9183(11) 0.276(8) Uani 1 1 d D U . . .
 C1 C 0.316(2) 0.4921(15) 0.026(3) 0.29(2) Uani 0.5 1 d D U P H 2
 H1A H 0.295589 0.466255 0.027587 0.442 Uiso 0.5 1 d R U P H 2
 H1B H 0.339389 0.488245 0.061147 0.442 Uiso 0.5 1 d R U P H 2
 H1C H 0.329509 0.494325 -0.019633 0.442 Uiso 0.5 1 d R U P H 2
 C45 C 0.679(3) 0.424(3) 1.047(5) 0.40(5) Uani 0.5 1 d . U P J 2
 H45A H 0.694308 0.424475 1.002681 0.604 Uiso 0.5 1 d R U P J 2
 H45B H 0.699398 0.415445 1.083851 0.604 Uiso 0.5 1 d R U P J 2
 H45C H 0.667038 0.454455 1.056831 0.604 Uiso 0.5 1 d R U P J 2
 C8 C 0.3653(15) 0.6830(15) 0.175(3) 0.31(2) Uani 0.5 1 d D U P I 2
 H8A H 0.386629 0.658521 0.167473 0.471 Uiso 0.5 1 d R U P I 2
 H8B H 0.368549 0.694341 0.222344 0.471 Uiso 0.5 1 d R U P I 2
 H8C H 0.371419 0.707261 0.142183 0.471 Uiso 0.5 1 d R U P I 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
 Pb2 O15 2.240(6) . ?
 Pb2 O27 2.427(6) 3 ?
 Pb2 O18 2.441(7) . ?
 Pb2 O5 2.488(7) . ?
 Pb2 O3 2.630(11) . ?
 Pb3 O24 2.252(9) . ?
 Pb3 O25 2.462(7) 4 ?
 Pb3 O25 2.462(7) . ?
 Pb3 O25 2.462(7) 3 ?
 Pb3 O25 2.462(7) 2 ?
 Pb1 O9 2.201(11) . ?
 Pb1 O10 2.434(8) 2 ?
 Pb1 O10 2.434(8) . ?
 Pb1 O10 2.434(8) 3 ?
 Pb1 O10 2.434(8) 4 ?
 Al8 O24 2.063(4) . ?
 Al8 O23 1.813(6) . ?
 Al8 O23 1.770(7) 3 ?
 Al8 O20 1.835(7) . ?
 Al8 O25 1.776(6) . ?
 Al6 O19 1.734(7) . ?
 Al6 O23 1.785(7) . ?
 Al6 O22 1.781(7) . ?
 Al6 O26 1.744(6) . ?
 Al5 Al7 2.814(4) 3 ?
 Al5 O19 1.836(6) . ?
 Al5 O15 1.929(7) . ?
 Al5 O17 1.832(7) . ?
 Al5 O16 1.815(6) . ?
 Al5 O18 1.768(7) . ?
 Al7 Al4 2.784(4) 4 ?
 Al7 O19 1.812(7) 4 ?
 Al7 O15 1.914(6) 4 ?
 Al7 O20 1.869(6) 4 ?
 Al7 O27 1.783(7) . ?
 Al7 O26 1.779(6) . ?
 Al4 O15 1.892(7) . ?
 Al4 O17 1.826(7) 3 ?
 Al4 O6 1.845(6) . ?
 Al4 O26 1.847(6) 3 ?
 Al4 O5 1.792(8) . ?
 Al2 O6 1.738(7) . ?
 Al2 O7 1.779(7) . ?
 Al2 O16 1.740(7) . ?
 Al2 O4 1.761(8) . ?
 Al3 O17 1.877(7) 3 ?
 Al3 O6 1.780(7) . ?
 Al3 O12 1.822(8) . ?
 Al3 O16 1.814(7) 3 ?
 Al3 O8 1.875(7) . ?
 Al1 O7 1.778(7) 3 ?
 Al1 O7 1.779(8) . ?
 Al1 O9 2.045(5) . ?
 Al1 O8 1.813(8) . ?
 Al1 O10 1.802(7) . ?
 S2 O13 1.417(10) . ?
 S2 O14 1.438(11) . ?
 S2 C26 1.728(7) . ?
 S2 N2 1.595(17) . ?
 O20 H20 0.9287 . ?
 O22 C55 1.290(13) . ?
 O12 C32 1.294(14) . ?
 O27 C57 1.432(13) . ?
 S3 C49 1.780(10) . ?
 S3 N3 1.67(2) . ?
 S3 O29 1.490(13) . ?
 S3 O28 1.417(15) . ?
 O25 C40 1.448(12) . ?
 O18 C37 1.465(14) . ?
 O8 H8 0.8615 . ?
 O21 C55 1.218(15) . ?
 O5 C33 1.415(13) . ?
 O4 C15 1.285(15) . ?
 S1 C9 1.754(7) . ?
 S1 N1 1.640(13) . ?
 S1 O1 1.4394(10) . ?
 S1 O2 1.4394(10) . ?
 O10 C17 1.399(15) . ?
 O3 C15 1.261(16) . ?
 C55 C52 1.459(16) . ?
 C29 C28 1.3900 . ?
 C29 C30 1.3900 . ?
 C29 C32 1.496(14) . ?
 C28 H28 0.9500 . ?
 C28 C27 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C26 1.3900 . ?
 C26 C31 1.3900 . ?
 C31 H31 0.9500 . ?
 C31 C30 1.3900 . ?
 C30 H30 0.9500 . ?
 C40 H40 1.0000 . ?
 C40 C39 1.498(18) . ?
 C40 C41 1.456(17) . ?
 C33 H33 1.0000 . ?
 C33 C35 1.525(19) . ?
 C33 C34 1.46(2) . ?
 C32 O11 1.200(16) . ?
 C57 H57 1.0000 . ?
 C57 C56 1.45(2) . ?
 C57 C58 1.429(19) . ?
 C37 H37 1.0000 . ?
 C37 C36 1.442(19) . ?
 C37 C38 1.42(2) . ?
 C15 C12 1.484(13) . ?
 C52 C53 1.3900 . ?
 C52 C51 1.3900 . ?
 C53 H53 0.9500 . ?
 C53 C54 1.3900 . ?
 C54 H54 0.9500 . ?
 C54 C49 1.3900 . ?
 C49 C50 1.3900 . ?
 C50 H50 0.9500 . ?
 C50 C51 1.3900 . ?
 C51 H51 0.9500 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C17 H17 1.0000 . ?
 C17 C18 1.61(2) . ?
 C17 C16 1.455(19) . ?
 N2 C22 1.45(4) . ?
 N2 C23 1.37(3) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 C11 C12 1.3900 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.3900 . ?
 C9 C14 1.3900 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C21 1.91(4) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C23 1.495(17) . ?
 C24 C25 1.504(17) . ?
 C21 H21 0.9500 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C20 1.31(7) . ?
 C21 C19 1.489(19) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C25 H25A 0.9071 . ?
 C25 H25B 0.9828 . ?
 C25 H25C 0.9703 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C19 H19A 0.9578 . ?
 C19 H19B 0.9423 . ?
 C19 H19C 0.9968 . ?
 C48 H48A 0.9591 . ?
 C48 H48B 0.9303 . ?
 C48 C47 1.502(17) . ?
 C48 N3 1.457(17) . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C43 1.480(14) . ?
 C44 N3 1.484(19) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C42 1.526(19) . ?
 C42 H42A 0.9798 . ?
 C42 H42B 0.9801 . ?
 C42 H42C 0.9799 . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 C46 1.478(19) . ?
 C46 H46A 0.9795 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9806 . ?
 N1 C4 1.533(16) . ?
 N1 C5 1.528(16) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C3 1.512(18) . ?
 C3 H3AA 0.9900 . ?
 C3 H3AB 0.9900 . ?
 C3 H3BC 0.9900 . ?
 C3 H3BD 0.9900 . ?
 C3 C2 1.506(19) . ?
 C3 C1 1.530(19) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.538(18) . ?
 C2 H2A 0.9798 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C7 H7A 0.9801 . ?
 C7 H7B 0.9801 . ?
 C7 H7C 0.9800 . ?
 C7 C6 1.496(19) . ?
 C6 H6AA 0.9900 . ?
 C6 H6AB 0.9900 . ?
 C6 H6BC 0.9900 . ?
 C6 H6BD 0.9900 . ?
 C6 C8 1.516(19) . ?
 C1 H1A 0.9798 . ?
 C1 H1B 0.9801 . ?
 C1 H1C 0.9802 . ?
 C45 H45A 0.9799 . ?
 C45 H45B 0.9801 . ?
 C45 H45C 0.9799 . ?
 C8 H8A 0.9797 . ?
 C8 H8B 0.9801 . ?
 C8 H8C 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
 O15 Pb2 O27 66.7(2) . 3 ?
 O15 Pb2 O18 65.6(2) . . ?
 O15 Pb2 O5 64.5(2) . . ?
 O15 Pb2 O3 85.2(2) . . ?
 O27 Pb2 O18 84.1(2) 3 . ?
 O27 Pb2 O5 85.2(2) 3 . ?
 O27 Pb2 O3 151.9(2) 3 . ?
 O18 Pb2 O5 129.2(2) . . ?
 O18 Pb2 O3 85.7(2) . . ?
 O5 Pb2 O3 81.1(3) . . ?
 O24 Pb3 O25 67.23(13) . 2 ?
 O24 Pb3 O25 67.23(13) . . ?
 O24 Pb3 O25 67.23(13) . 3 ?
 O24 Pb3 O25 67.23(13) . 4 ?
 O25 Pb3 O25 81.38(9) 4 . ?
 O25 Pb3 O25 134.5(3) 2 . ?
 O25 Pb3 O25 81.38(9) 3 . ?
 O25 Pb3 O25 81.38(9) 2 3 ?
 O25 Pb3 O25 81.38(9) 2 4 ?
 O25 Pb3 O25 134.5(3) 3 4 ?
 O9 Pb1 O10 67.48(16) . 4 ?
 O9 Pb1 O10 67.48(16) . . ?
 O9 Pb1 O10 67.48(16) . 3 ?
 O9 Pb1 O10 67.48(16) . 2 ?
 O10 Pb1 O10 135.0(3) 2 . ?
 O10 Pb1 O10 81.57(11) 4 . ?
 O10 Pb1 O10 81.56(11) 3 . ?
 O10 Pb1 O10 135.0(3) 4 3 ?
 O10 Pb1 O10 81.56(11) 4 2 ?
 O10 Pb1 O10 81.56(11) 3 2 ?
 O23 Al8 O24 82.3(2) 3 . ?
 O23 Al8 O24 81.3(2) . . ?
 O23 Al8 O23 124.6(4) 3 . ?
 O23 Al8 O20 96.1(3) 3 . ?
 O23 Al8 O20 95.5(3) . . ?
 O23 Al8 O25 114.5(3) 3 . ?
 O20 Al8 O24 174.6(3) . . ?
 O25 Al8 O24 85.6(4) . . ?
 O25 Al8 O23 116.4(3) . . ?
 O25 Al8 O20 99.8(3) . . ?
 O19 Al6 O23 110.2(3) . . ?
 O19 Al6 O22 109.7(3) . . ?
 O19 Al6 O26 111.8(3) . . ?
 O22 Al6 O23 110.1(3) . . ?
 O26 Al6 O23 108.0(3) . . ?
 O26 Al6 O22 106.9(3) . . ?
 O19 Al5 Al7 39.2(2) . 3 ?
 O19 Al5 O15 81.0(3) . . ?
 O15 Al5 Al7 42.72(18) . 3 ?
 O17 Al5 Al7 135.4(2) . 3 ?
 O17 Al5 O19 96.2(3) . . ?
 O17 Al5 O15 168.8(3) . . ?
 O16 Al5 Al7 125.7(2) . 3 ?
 O16 Al5 O19 136.0(3) . . ?
 O16 Al5 O15 91.3(3) . . ?
 O16 Al5 O17 83.1(3) . . ?
 O18 Al5 Al7 95.1(2) . 3 ?
 O18 Al5 O19 110.4(3) . . ?
 O18 Al5 O15 86.8(3) . . ?
 O18 Al5 O17 104.4(3) . . ?
 O18 Al5 O16 112.4(3) . . ?
 Al4 Al7 Pb2 66.14(9) 4 4 ?
 O19 Al7 Pb2 101.0(2) 4 4 ?
 O19 Al7 Al4 111.5(2) 4 4 ?
 O19 Al7 O15 82.0(3) 4 4 ?
 O19 Al7 O20 94.3(3) 4 4 ?
 O15 Al7 Pb2 41.51(19) 4 4 ?
 O15 Al7 Al4 42.7(2) 4 4 ?
 O20 Al7 Pb2 145.1(2) 4 4 ?
 O20 Al7 Al4 135.5(2) 4 4 ?
 O20 Al7 O15 173.3(3) 4 4 ?
 O27 Al7 Pb2 46.5(2) . 4 ?
 O27 Al7 Al4 101.6(2) . 4 ?
 O27 Al7 O19 115.6(3) . 4 ?
 O27 Al7 O15 88.0(3) . 4 ?
 O27 Al7 O20 98.6(3) . 4 ?
 O26 Al7 Pb2 102.7(2) . 4 ?
 O26 Al7 Al4 40.8(2) . 4 ?
 O26 Al7 O19 122.6(3) . 4 ?
 O26 Al7 O15 82.6(3) . 4 ?
 O26 Al7 O20 94.8(3) . 4 ?
 O26 Al7 O27 118.6(3) . . ?
 O17 Al4 O15 169.3(3) 3 . ?
 O17 Al4 O6 82.6(3) 3 . ?
 O17 Al4 O26 96.9(3) 3 3 ?
 O6 Al4 O15 91.4(3) . . ?
 O26 Al4 O15 81.5(3) 3 . ?
 O26 Al4 O6 136.8(3) 3 . ?
 O5 Al4 O15 86.8(3) . . ?
 O5 Al4 O17 103.6(3) . 3 ?
 O5 Al4 O6 111.5(3) . . ?
 O5 Al4 O26 110.6(3) . 3 ?
 O6 Al2 O7 109.3(3) . . ?
 O6 Al2 O16 112.7(3) . . ?
 O6 Al2 O4 107.8(4) . . ?
 O16 Al2 O7 109.9(3) . . ?
 O16 Al2 O4 113.0(4) . . ?
 O4 Al2 O7 103.8(3) . . ?
 O17 Al3 Al5 41.7(2) 3 3 ?
 O6 Al3 Al5 110.3(2) . 3 ?
 O6 Al3 O17 82.9(3) . 3 ?
 O6 Al3 O12 116.6(4) . . ?
 O6 Al3 O16 120.9(3) . 3 ?
 O6 Al3 O8 94.0(3) . . ?
 O12 Al3 Al5 108.0(3) . 3 ?
 O12 Al3 O17 94.7(3) . 3 ?
 O12 Al3 O8 92.9(3) . . ?
 O16 Al3 Al5 40.9(2) 3 3 ?
 O16 Al3 O17 81.9(3) 3 3 ?
 O16 Al3 O12 121.3(3) 3 . ?
 O16 Al3 O8 93.8(3) 3 . ?
 O8 Al3 Al5 134.7(3) . 3 ?
 O8 Al3 O17 172.3(3) . 3 ?
 O7 Al1 O7 121.1(4) . 3 ?
 O7 Al1 O9 82.7(3) 3 . ?
 O7 Al1 O9 82.7(3) . . ?
 O7 Al1 O8 95.0(3) 3 . ?
 O7 Al1 O8 95.5(3) . . ?
 O7 Al1 O10 116.9(4) 3 . ?
 O7 Al1 O10 117.7(4) . . ?
 O8 Al1 O9 175.8(4) . . ?
 O10 Al1 O9 84.0(4) . . ?
 O10 Al1 O8 100.2(4) . . ?
 O13 S2 O14 120.5(6) . . ?
 O13 S2 C26 106.8(5) . . ?
 O13 S2 N2 105.3(9) . . ?
 O14 S2 C26 106.3(6) . . ?
 O14 S2 N2 110.8(9) . . ?
 N2 S2 C26 106.4(7) . . ?
 Al6 O19 Al5 130.7(4) . . ?
 Al6 O19 Al7 128.3(3) . 3 ?
 Al7 O19 Al5 100.9(3) 3 . ?
 Al8 O24 Pb3 102.8(3) 4 . ?
 Al8 O24 Pb3 102.8(3) 3 . ?
 Al8 O24 Pb3 102.8(3) . . ?
 Al8 O24 Pb3 102.8(3) 2 . ?
 Al8 O24 Al8 87.18(11) 2 3 ?
 Al8 O24 Al8 87.19(11) 2 4 ?
 Al8 O24 Al8 87.18(11) . 4 ?
 Al8 O24 Al8 154.4(5) 2 . ?
 Al8 O24 Al8 87.18(11) . 3 ?
 Al8 O24 Al8 154.4(5) 3 4 ?
 Al5 O15 Pb2 104.9(3) . . ?
 Al7 O15 Pb2 104.0(3) 3 . ?
 Al7 O15 Al5 94.2(3) 3 . ?
 Al4 O15 Pb2 107.3(3) . . ?
 Al4 O15 Al5 143.7(4) . . ?
 Al4 O15 Al7 94.0(3) . 3 ?
 Al8 O23 Al8 105.1(3) 4 . ?
 Al8 O23 Al6 128.6(4) 4 . ?
 Al6 O23 Al8 126.0(4) . . ?
 Al5 O17 Al3 95.4(3) . 4 ?
 Al4 O17 Al5 140.0(4) 4 . ?
 Al4 O17 Al3 95.1(3) 4 4 ?
 Al2 O6 Al4 132.7(4) . . ?
 Al2 O6 Al3 129.4(4) . . ?
 Al3 O6 Al4 97.9(3) . . ?
 Al8 O20 Al7 127.2(3) . 3 ?
 Al8 O20 H20 114.2 . . ?
 Al7 O20 H20 96.2 3 . ?
 C55 O22 Al6 129.5(9) . . ?
 C32 O12 Al3 131.5(8) . . ?
 Al2 O7 Al1 127.8(4) . 4 ?
 Al1 O7 Al2 127.5(4) . . ?
 Al1 O7 Al1 103.8(4) . 4 ?
 Al1 O9 Pb1 104.5(3) . . ?
 Al1 O9 Pb1 104.5(3) 3 . ?
 Al1 O9 Pb1 104.5(3) 2 . ?
 Al1 O9 Pb1 104.5(3) 4 . ?
 Al1 O9 Al1 86.38(15) 4 . ?
 Al1 O9 Al1 86.39(15) 4 2 ?
 Al1 O9 Al1 150.9(6) . 2 ?
 Al1 O9 Al1 150.9(6) 4 3 ?
 Al1 O9 Al1 86.38(15) 3 . ?
 Al1 O9 Al1 86.38(15) 3 2 ?
 Al7 O27 Pb2 101.2(3) . 4 ?
 C57 O27 Pb2 123.7(6) . 4 ?
 C57 O27 Al7 134.1(7) . . ?
 Al5 O16 Al3 98.2(3) . 4 ?
 Al2 O16 Al5 133.6(4) . . ?
 Al2 O16 Al3 128.2(4) . 4 ?
 N3 S3 C49 105.3(10) . . ?
 O29 S3 C49 104.2(9) . . ?
 O29 S3 N3 110.5(13) . . ?
 O28 S3 C49 108.6(11) . . ?
 O28 S3 N3 110.0(15) . . ?
 O28 S3 O29 117.3(14) . . ?
 Al8 O25 Pb3 104.4(3) . . ?
 C40 O25 Pb3 127.5(6) . . ?
 C40 O25 Al8 127.1(6) . . ?
 Al6 O26 Al7 130.3(4) . . ?
 Al6 O26 Al4 129.4(4) . 4 ?
 Al7 O26 Al4 100.3(3) . 4 ?
 Al5 O18 Pb2 102.5(3) . . ?
 C37 O18 Pb2 128.9(6) . . ?
 C37 O18 Al5 128.4(7) . . ?
 Al3 O8 H8 93.1 . . ?
 Al1 O8 Al3 130.2(4) . . ?
 Al1 O8 H8 135.7 . . ?
 Al4 O5 Pb2 101.1(3) . . ?
 C33 O5 Pb2 129.3(6) . . ?
 C33 O5 Al4 128.7(7) . . ?
 C15 O4 Al2 128.3(8) . . ?
 N1 S1 C9 111.5(9) . . ?
 O1 S1 C9 88.7(7) . . ?
 O1 S1 N1 105.7(10) . . ?
 O1 S1 O2 135.8(11) . . ?
 O2 S1 C9 103.0(9) . . ?
 O2 S1 N1 108.9(11) . . ?
 Al1 O10 Pb1 103.9(4) . . ?
 C17 O10 Pb1 127.8(7) . . ?
 C17 O10 Al1 127.8(8) . . ?
 C15 O3 Pb2 160.9(8) . . ?
 O22 C55 C52 116.2(13) . . ?
 O21 C55 O22 124.3(13) . . ?
 O21 C55 C52 119.4(11) . . ?
 C28 C29 C30 120.0 . . ?
 C28 C29 C32 119.0(8) . . ?
 C30 C29 C32 120.9(8) . . ?
 C29 C28 H28 120.0 . . ?
 C29 C28 C27 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C28 C27 H27 120.0 . . ?
 C26 C27 C28 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C27 C26 S2 118.9(6) . . ?
 C27 C26 C31 120.0 . . ?
 C31 C26 S2 121.0(6) . . ?
 C26 C31 H31 120.0 . . ?
 C30 C31 C26 120.0 . . ?
 C30 C31 H31 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C31 C30 C29 120.0 . . ?
 C31 C30 H30 120.0 . . ?
 O25 C40 H40 109.1 . . ?
 O25 C40 C39 109.9(11) . . ?
 O25 C40 C41 107.0(11) . . ?
 C39 C40 H40 109.1 . . ?
 C41 C40 H40 109.1 . . ?
 C41 C40 C39 112.5(11) . . ?
 O5 C33 H33 108.6 . . ?
 O5 C33 C35 106.7(10) . . ?
 O5 C33 C34 109.8(11) . . ?
 C35 C33 H33 108.6 . . ?
 C34 C33 H33 108.6 . . ?
 C34 C33 C35 114.4(13) . . ?
 O12 C32 C29 115.7(12) . . ?
 O11 C32 O12 126.2(12) . . ?
 O11 C32 C29 118.1(12) . . ?
 O27 C57 H57 105.3 . . ?
 O27 C57 C56 108.7(12) . . ?
 O27 C57 C58 115.9(12) . . ?
 C56 C57 H57 105.3 . . ?
 C58 C57 H57 105.3 . . ?
 C58 C57 C56 115.2(14) . . ?
 O18 C37 H37 113.1 . . ?
 O18 C37 C36 107.6(11) . . ?
 C36 C37 H37 113.1 . . ?
 C38 C37 O18 106.6(12) . . ?
 C38 C37 H37 113.1 . . ?
 C38 C37 C36 102.7(17) . . ?
 O4 C15 C12 114.8(13) . . ?
 O3 C15 O4 123.3(10) . . ?
 O3 C15 C12 121.3(14) . . ?
 C53 C52 C55 119.3(9) . . ?
 C53 C52 C51 120.0 . . ?
 C51 C52 C55 120.4(9) . . ?
 C52 C53 H53 120.0 . . ?
 C52 C53 C54 120.0 . . ?
 C54 C53 H53 120.0 . . ?
 C53 C54 H54 120.0 . . ?
 C49 C54 C53 120.0 . . ?
 C49 C54 H54 120.0 . . ?
 C54 C49 S3 119.4(9) . . ?
 C54 C49 C50 120.0 . . ?
 C50 C49 S3 120.6(9) . . ?
 C49 C50 H50 120.0 . . ?
 C51 C50 C49 120.0 . . ?
 C51 C50 H50 120.0 . . ?
 C52 C51 H51 120.0 . . ?
 C50 C51 C52 120.0 . . ?
 C50 C51 H51 120.0 . . ?
 C40 C39 H39A 109.5 . . ?
 C40 C39 H39B 109.5 . . ?
 C40 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 O10 C17 H17 110.7 . . ?
 O10 C17 C18 107.4(12) . . ?
 O10 C17 C16 107.9(13) . . ?
 C18 C17 H17 110.7 . . ?
 C16 C17 H17 110.7 . . ?
 C16 C17 C18 109.2(14) . . ?
 C22 N2 S2 111(2) . . ?
 C23 N2 S2 118.0(16) . . ?
 C23 N2 C22 123(2) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C33 C35 H35A 109.5 . . ?
 C33 C35 H35B 109.5 . . ?
 C33 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C10 C11 H11 120.0 . . ?
 C10 C11 C12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C10 C9 S1 120.7(5) . . ?
 C10 C9 C14 120.0 . . ?
 C14 C9 S1 119.1(5) . . ?
 C9 C14 H14 120.0 . . ?
 C13 C14 C9 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C12 C13 C14 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C11 C12 C15 124.1(10) . . ?
 C13 C12 C15 115.9(10) . . ?
 C13 C12 C11 120.0 . . ?
 N2 C22 H22A 107.1 . . ?
 N2 C22 H22B 107.1 . . ?
 N2 C22 C21 121(2) . . ?
 H22A C22 H22B 106.8 . . ?
 C21 C22 H22A 107.1 . . ?
 C21 C22 H22B 107.1 . . ?
 C57 C56 H56A 109.5 . . ?
 C57 C56 H56B 109.5 . . ?
 C57 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C17 C16 H16A 109.5 . . ?
 C17 C16 H16B 109.5 . . ?
 C17 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C37 C36 H36A 109.5 . . ?
 C37 C36 H36B 109.5 . . ?
 C37 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 H24A C24 H24B 106.7 . . ?
 C23 C24 H24A 106.9 . . ?
 C23 C24 H24B 106.9 . . ?
 C23 C24 C25 122(2) . . ?
 C25 C24 H24A 106.9 . . ?
 C25 C24 H24B 106.9 . . ?
 C22 C21 H21 134.4 . . ?
 C22 C21 H21A 113.8 . . ?
 C22 C21 H21B 113.8 . . ?
 H21A C21 H21B 111.1 . . ?
 C20 C21 C22 91(4) . . ?
 C20 C21 H21 134.4 . . ?
 C19 C21 C22 88.9(19) . . ?
 C19 C21 H21A 113.8 . . ?
 C19 C21 H21B 113.8 . . ?
 N2 C23 C24 131(2) . . ?
 N2 C23 H23A 104.5 . . ?
 N2 C23 H23B 104.5 . . ?
 C24 C23 H23A 104.5 . . ?
 C24 C23 H23B 104.5 . . ?
 H23A C23 H23B 105.6 . . ?
 C24 C25 H25A 102.6 . . ?
 C24 C25 H25B 124.2 . . ?
 C24 C25 H25C 106.1 . . ?
 H25A C25 H25B 99.2 . . ?
 H25A C25 H25C 117.7 . . ?
 H25B C25 H25C 107.8 . . ?
 C21 C20 H20A 106.7 . . ?
 C21 C20 H20B 113.0 . . ?
 C21 C20 H20C 108.6 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C21 C19 H19A 95.3 . . ?
 C21 C19 H19B 95.7 . . ?
 C21 C19 H19C 124.7 . . ?
 H19A C19 H19B 119.5 . . ?
 H19A C19 H19C 109.4 . . ?
 H19B C19 H19C 111.8 . . ?
 H48A C48 H48B 107.3 . . ?
 C47 C48 H48A 92.2 . . ?
 C47 C48 H48B 119.1 . . ?
 N3 C48 H48A 94.9 . . ?
 N3 C48 H48B 107.4 . . ?
 N3 C48 C47 128(2) . . ?
 H44A C44 H44B 107.3 . . ?
 C43 C44 H44A 108.2 . . ?
 C43 C44 H44B 108.2 . . ?
 C43 C44 N3 117(2) . . ?
 N3 C44 H44A 108.2 . . ?
 N3 C44 H44B 108.2 . . ?
 C44 C43 H43A 109.0 . . ?
 C44 C43 H43B 109.0 . . ?
 C44 C43 C42 112.9(19) . . ?
 H43A C43 H43B 107.8 . . ?
 C42 C43 H43A 109.0 . . ?
 C42 C43 H43B 109.0 . . ?
 C43 C42 H42A 108.3 . . ?
 C43 C42 H42B 107.5 . . ?
 C43 C42 H42C 112.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C48 C47 H47A 108.8 . . ?
 C48 C47 H47B 108.8 . . ?
 H47A C47 H47B 107.7 . . ?
 C46 C47 C48 113.7(19) . . ?
 C46 C47 H47A 108.8 . . ?
 C46 C47 H47B 108.8 . . ?
 C47 C46 H46A 87.3 . . ?
 C47 C46 H46B 120.4 . . ?
 C47 C46 H46C 117.9 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.4 . . ?
 C48 N3 S3 118(2) . . ?
 C48 N3 C44 98(3) . . ?
 C44 N3 S3 138(3) . . ?
 C4 N1 S1 111.2(12) . . ?
 C5 N1 S1 110.0(13) . . ?
 C5 N1 C4 127.0(16) . . ?
 N1 C4 H4A 103.7 . . ?
 N1 C4 H4B 103.7 . . ?
 H4A C4 H4B 105.4 . . ?
 C3 C4 N1 134(3) . . ?
 C3 C4 H4A 103.7 . . ?
 C3 C4 H4B 103.7 . . ?
 C4 C3 H3AA 109.3 . . ?
 C4 C3 H3AB 109.3 . . ?
 C4 C3 H3BC 109.5 . . ?
 C4 C3 H3BD 109.5 . . ?
 C4 C3 C1 110.7(18) . . ?
 H3AA C3 H3AB 107.9 . . ?
 H3BC C3 H3BD 108.1 . . ?
 C2 C3 C4 111.8(19) . . ?
 C2 C3 H3AA 109.3 . . ?
 C2 C3 H3AB 109.3 . . ?
 C1 C3 H3BC 109.5 . . ?
 C1 C3 H3BD 109.5 . . ?
 N1 C5 H5A 109.2 . . ?
 N1 C5 H5B 109.2 . . ?
 N1 C5 C6 112.0(16) . . ?
 H5A C5 H5B 107.9 . . ?
 C6 C5 H5A 109.2 . . ?
 C6 C5 H5B 109.2 . . ?
 C3 C2 H2A 104.8 . . ?
 C3 C2 H2B 116.7 . . ?
 C3 C2 H2C 106.6 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C6 C7 H7A 122.4 . . ?
 C6 C7 H7B 95.3 . . ?
 C6 C7 H7C 109.5 . . ?
 C5 C6 H6AA 109.4 . . ?
 C5 C6 H6AB 109.4 . . ?
 C5 C6 H6BC 110.1 . . ?
 C5 C6 H6BD 110.1 . . ?
 C7 C6 C5 111.1(18) . . ?
 C7 C6 H6AA 109.4 . . ?
 C7 C6 H6AB 109.4 . . ?
 H6AA C6 H6AB 108.0 . . ?
 H6BC C6 H6BD 108.4 . . ?
 C8 C6 C5 107.9(18) . . ?
 C8 C6 H6BC 110.1 . . ?
 C8 C6 H6BD 110.1 . . ?
 C3 C1 H1A 116.3 . . ?
 C3 C1 H1B 109.9 . . ?
 C3 C1 H1C 101.9 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C6 C8 H8A 104.2 . . ?
 C6 C8 H8B 117.5 . . ?
 C6 C8 H8C 106.4 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 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 Al7 O27 C57 168.4(11) 4 . . . ?
 Pb2 Al7 O26 Al6 -153.1(4) 4 . . . ?
 Pb2 Al7 O26 Al4 26.4(3) 4 . . 4 ?
 Pb2 O27 C57 C56 68.3(15) 4 . . . ?
 Pb2 O27 C57 C58 -63.3(15) 4 . . . ?
 Pb2 O18 C37 C36 -42.5(15) . . . . ?
 Pb2 O18 C37 C38 67.1(15) . . . . ?
 Pb2 O5 C33 C35 20.4(14) . . . . ?
 Pb2 O5 C33 C34 -104.2(13) . . . . ?
 Pb2 O3 C15 O4 -34(4) . . . . ?
 Pb2 O3 C15 C12 137(2) . . . . ?
 Pb3 O25 C40 C39 -92.8(11) . . . . ?
 Pb3 O25 C40 C41 29.6(15) . . . . ?
 Pb1 O10 C17 C18 87.7(13) . . . . ?
 Pb1 O10 C17 C16 -30.0(19) . . . . ?
 Al8 O25 C40 C39 73.8(13) . . . . ?
 Al8 O25 C40 C41 -163.8(9) . . . . ?
 Al6 O22 C55 O21 7.2(18) . . . . ?
 Al6 O22 C55 C52 -169.5(7) . . . . ?
 Al5 Al3 O6 Al4 -41.4(3) 3 . . . ?
 Al5 Al3 O6 Al2 139.8(4) 3 . . . ?
 Al5 Al3 O12 C32 -141.3(12) 3 . . . ?
 Al5 Al3 O8 Al1 -64.1(6) 3 . . . ?
 Al5 O18 C37 C36 132.7(11) . . . . ?
 Al5 O18 C37 C38 -117.7(13) . . . . ?
 Al7 Al5 O19 Al6 -177.2(7) 3 . . . ?
 Al7 Al5 O17 Al4 40.1(8) 3 . . 4 ?
 Al7 Al5 O17 Al3 144.7(2) 3 . . 4 ?
 Al7 Al5 O16 Al2 28.2(6) 3 . . . ?
 Al7 Al5 O16 Al3 -152.3(2) 3 . . 4 ?
 Al7 Al5 O18 Pb2 -46.2(2) 3 . . . ?
 Al7 Al5 O18 C37 137.7(8) 3 . . . ?
 Al7 O27 C57 C56 -98.0(15) . . . . ?
 Al7 O27 C57 C58 130.4(12) . . . . ?
 Al4 Al7 O27 Pb2 -40.3(3) 4 . . 4 ?
 Al4 Al7 O27 C57 128.1(10) 4 . . . ?
 Al4 Al7 O26 Al6 -179.5(6) 4 . . . ?
 Al4 O5 C33 C35 -147.1(10) . . . . ?
 Al4 O5 C33 C34 88.4(14) . . . . ?
 Al2 O4 C15 O3 19.3(18) . . . . ?
 Al2 O4 C15 C12 -151.9(9) . . . . ?
 Al3 O12 C32 C29 -168.4(8) . . . . ?
 Al3 O12 C32 O11 9(3) . . . . ?
 Al1 O10 C17 C18 -82.8(15) . . . . ?
 Al1 O10 C17 C16 159.5(12) . . . . ?
 S2 C26 C31 C30 -176.2(6) . . . . ?
 S2 N2 C22 C21 124(2) . . . . ?
 S2 N2 C23 C24 -99(3) . . . . ?
 O19 Al6 O23 Al8 154.1(4) . . . 4 ?
 O19 Al6 O23 Al8 -33.0(5) . . . . ?
 O19 Al6 O22 C55 58.9(10) . . . . ?
 O19 Al6 O26 Al7 -154.4(4) . . . . ?
 O19 Al6 O26 Al4 26.2(5) . . . 4 ?
 O19 Al5 O17 Al4 40.2(7) . . . 4 ?
 O19 Al5 O17 Al3 144.8(3) . . . 4 ?
 O19 Al5 O16 Al2 79.2(7) . . . . ?
 O19 Al5 O16 Al3 -101.3(5) . . . 4 ?
 O19 Al5 O18 Pb2 -83.3(3) . . . . ?
 O19 Al5 O18 C37 100.5(9) . . . . ?
 O19 Al7 O27 Pb2 80.6(3) 4 . . 4 ?
 O19 Al7 O27 C57 -111.0(10) 4 . . . ?
 O19 Al7 O26 Al6 94.8(5) 4 . . . ?
 O19 Al7 O26 Al4 -85.6(4) 4 . . 4 ?
 O24 Al8 O23 Al8 -16.8(3) . . . 4 ?
 O24 Al8 O23 Al6 168.9(4) . . . . ?
 O24 Al8 O25 Pb3 1.1(2) . . . . ?
 O24 Al8 O25 C40 -168.0(9) . . . . ?
 O15 Al5 O19 Al6 171.9(5) . . . . ?
 O15 Al5 O19 Al7 -10.9(3) . . . 3 ?
 O15 Al5 O17 Al4 -34.7(19) . . . 4 ?
 O15 Al5 O17 Al3 69.9(16) . . . 4 ?
 O15 Al5 O16 Al2 0.8(5) . . . . ?
 O15 Al5 O16 Al3 -179.6(3) . . . 4 ?
 O15 Al5 O18 Pb2 -4.2(3) . . . . ?
 O15 Al5 O18 C37 179.6(9) . . . . ?
 O15 Al7 O27 Pb2 0.4(3) 4 . . 4 ?
 O15 Al7 O27 C57 168.8(10) 4 . . . ?
 O15 Al7 O26 Al6 170.3(5) 4 . . . ?
 O15 Al7 O26 Al4 -10.1(3) 4 . . 4 ?
 O15 Al4 O6 Al2 -0.3(6) . . . . ?
 O15 Al4 O6 Al3 -179.1(3) . . . . ?
 O15 Al4 O5 Pb2 3.5(3) . . . . ?
 O15 Al4 O5 C33 173.7(8) . . . . ?
 O23 Al8 O23 Al8 -91.1(4) 3 . . 4 ?
 O23 Al8 O23 Al6 94.6(5) 3 . . . ?
 O23 Al8 O20 Al7 64.5(4) . . . 3 ?
 O23 Al8 O20 Al7 -61.3(4) 3 . . 3 ?
 O23 Al8 O25 Pb3 80.5(4) 3 . . . ?
 O23 Al8 O25 Pb3 -76.9(4) . . . . ?
 O23 Al8 O25 C40 -88.5(9) 3 . . . ?
 O23 Al8 O25 C40 114.0(9) . . . . ?
 O23 Al6 O19 Al5 -147.9(4) . . . . ?
 O23 Al6 O19 Al7 35.7(5) . . . 3 ?
 O23 Al6 O22 C55 -62.5(10) . . . . ?
 O23 Al6 O26 Al7 -33.0(5) . . . . ?
 O23 Al6 O26 Al4 147.6(4) . . . 4 ?
 O17 Al5 O19 Al6 2.9(5) . . . . ?
 O17 Al5 O19 Al7 -179.9(3) . . . 3 ?
 O17 Al5 O16 Al2 171.0(5) . . . . ?
 O17 Al5 O16 Al3 -9.5(3) . . . 4 ?
 O17 Al5 O18 Pb2 174.3(3) . . . . ?
 O17 Al5 O18 C37 -1.9(9) . . . . ?
 O17 Al4 O15 Pb2 163.0(15) 3 . . . ?
 O17 Al4 O15 Al5 12(2) 3 . . . ?
 O17 Al4 O15 Al7 -91.1(16) 3 . . 3 ?
 O17 Al4 O6 Al2 -171.4(6) 3 . . . ?
 O17 Al4 O6 Al3 9.8(3) 3 . . . ?
 O17 Al4 O5 Pb2 -174.0(3) 3 . . . ?
 O17 Al4 O5 C33 -3.8(9) 3 . . . ?
 O17 Al3 O6 Al4 -9.5(3) 3 . . . ?
 O17 Al3 O6 Al2 171.7(5) 3 . . . ?
 O17 Al3 O12 C32 178.2(12) 3 . . . ?
 O6 Al4 O15 Pb2 107.4(3) . . . . ?
 O6 Al4 O15 Al5 -44.0(6) . . . . ?
 O6 Al4 O15 Al7 -146.6(3) . . . 3 ?
 O6 Al4 O5 Pb2 -86.7(3) . . . . ?
 O6 Al4 O5 C33 83.4(9) . . . . ?
 O6 Al2 O7 Al1 34.2(5) . . . . ?
 O6 Al2 O7 Al1 -158.5(4) . . . 4 ?
 O6 Al2 O16 Al5 -24.2(6) . . . . ?
 O6 Al2 O16 Al3 156.3(4) . . . 4 ?
 O6 Al2 O4 C15 54.7(11) . . . . ?
 O6 Al3 O12 C32 93.8(12) . . . . ?
 O6 Al3 O8 Al1 59.9(6) . . . . ?
 O20 Al8 O23 Al8 167.6(3) . . . 4 ?
 O20 Al8 O23 Al6 -6.7(4) . . . . ?
 O20 Al8 O25 Pb3 -178.1(3) . . . . ?
 O20 Al8 O25 C40 12.8(9) . . . . ?
 O20 Al7 O27 Pb2 179.6(3) 4 . . 4 ?
 O20 Al7 O27 C57 -12.0(10) 4 . . . ?
 O20 Al7 O26 Al6 -3.5(5) 4 . . . ?
 O20 Al7 O26 Al4 176.1(3) 4 . . 4 ?
 O22 Al6 O19 Al5 90.8(5) . . . . ?
 O22 Al6 O19 Al7 -85.7(5) . . . 3 ?
 O22 Al6 O23 Al8 88.1(4) . . . . ?
 O22 Al6 O23 Al8 -84.8(5) . . . 4 ?
 O22 Al6 O26 Al7 85.5(5) . . . . ?
 O22 Al6 O26 Al4 -93.9(5) . . . 4 ?
 O22 C55 C52 C53 -12.2(14) . . . . ?
 O22 C55 C52 C51 173.5(8) . . . . ?
 O12 Al3 O6 Al4 82.3(4) . . . . ?
 O12 Al3 O6 Al2 -96.6(6) . . . . ?
 O12 Al3 O8 Al1 176.8(5) . . . . ?
 O7 Al2 O6 Al4 146.4(5) . . . . ?
 O7 Al2 O6 Al3 -35.1(6) . . . . ?
 O7 Al2 O16 Al5 -146.3(5) . . . . ?
 O7 Al2 O16 Al3 34.2(5) . . . 4 ?
 O7 Al2 O4 C15 170.6(10) . . . . ?
 O7 Al1 O7 Al2 -96.1(5) 3 . . . ?
 O7 Al1 O7 Al1 94.1(4) 3 . . 4 ?
 O7 Al1 O8 Al3 -60.3(5) . . . . ?
 O7 Al1 O8 Al3 61.6(5) 3 . . . ?
 O7 Al1 O10 Pb1 78.2(4) . . . . ?
 O7 Al1 O10 Pb1 -79.1(4) 3 . . . ?
 O7 Al1 O10 C17 93.2(12) 3 . . . ?
 O7 Al1 O10 C17 -109.5(11) . . . . ?
 O9 Al1 O7 Al2 -173.1(5) . . . . ?
 O9 Al1 O7 Al1 17.2(4) . . . 4 ?
 O9 Al1 O10 Pb1 -0.4(3) . . . . ?
 O9 Al1 O10 C17 171.9(11) . . . . ?
 O27 Al7 O26 Al6 -106.0(5) . . . . ?
 O27 Al7 O26 Al4 73.5(4) . . . 4 ?
 O16 Al5 O19 Al6 89.4(6) . . . . ?
 O16 Al5 O19 Al7 -93.5(5) . . . 3 ?
 O16 Al5 O17 Al4 -95.5(6) . . . 4 ?
 O16 Al5 O17 Al3 9.1(3) . . . 4 ?
 O16 Al5 O18 Pb2 85.9(3) . . . . ?
 O16 Al5 O18 C37 -90.2(9) . . . . ?
 O16 Al2 O6 Al4 23.9(7) . . . . ?
 O16 Al2 O6 Al3 -157.6(4) . . . . ?
 O16 Al2 O7 Al1 -34.3(5) . . . 4 ?
 O16 Al2 O7 Al1 158.3(4) . . . . ?
 O16 Al2 O4 C15 -70.5(11) . . . . ?
 O16 Al3 O6 Al4 -85.5(4) 3 . . . ?
 O16 Al3 O6 Al2 95.6(5) 3 . . . ?
 O16 Al3 O12 C32 -98.4(13) 3 . . . ?
 O16 Al3 O8 Al1 -61.5(5) 3 . . . ?
 S3 C49 C50 C51 179.1(10) . . . . ?
 O25 Al8 O23 Al8 63.8(4) . . . 4 ?
 O25 Al8 O23 Al6 -110.5(4) . . . . ?
 O25 Al8 O20 Al7 -177.5(4) . . . 3 ?
 O26 Al6 O19 Al5 -27.7(6) . . . . ?
 O26 Al6 O19 Al7 155.9(4) . . . 3 ?
 O26 Al6 O23 Al8 31.6(5) . . . 4 ?
 O26 Al6 O23 Al8 -155.5(3) . . . . ?
 O26 Al6 O22 C55 -179.6(9) . . . . ?
 O26 Al7 O27 Pb2 -80.0(3) . . . 4 ?
 O26 Al7 O27 C57 88.4(10) . . . . ?
 O26 Al4 O15 Pb2 -115.4(3) 3 . . . ?
 O26 Al4 O15 Al5 93.2(6) 3 . . . ?
 O26 Al4 O15 Al7 -9.4(3) 3 . . 3 ?
 O26 Al4 O6 Al2 -79.3(7) 3 . . . ?
 O26 Al4 O6 Al3 101.9(5) 3 . . . ?
 O26 Al4 O5 Pb2 83.2(3) 3 . . . ?
 O26 Al4 O5 C33 -106.7(8) 3 . . . ?
 O18 Al5 O19 Al6 -105.0(5) . . . . ?
 O18 Al5 O19 Al7 72.2(4) . . . 3 ?
 O18 Al5 O17 Al4 153.1(6) . . . 4 ?
 O18 Al5 O17 Al3 -102.3(3) . . . 4 ?
 O18 Al5 O16 Al2 -86.3(6) . . . . ?
 O18 Al5 O16 Al3 93.3(4) . . . 4 ?
 O8 Al3 O6 Al4 177.6(3) . . . . ?
 O8 Al3 O6 Al2 -1.3(5) . . . . ?
 O8 Al3 O12 C32 -2.2(13) . . . . ?
 O8 Al1 O7 Al2 3.1(5) . . . . ?
 O8 Al1 O7 Al1 -166.6(3) . . . 4 ?
 O8 Al1 O10 Pb1 179.9(3) . . . . ?
 O8 Al1 O10 C17 -7.8(12) . . . . ?
 O21 C55 C52 C53 171.0(10) . . . . ?
 O21 C55 C52 C51 -3.4(16) . . . . ?
 O5 Al4 O15 Pb2 -4.0(3) . . . . ?
 O5 Al4 O15 Al5 -155.5(6) . . . . ?
 O5 Al4 O15 Al7 102.0(3) . . . 3 ?
 O5 Al4 O6 Al2 86.8(6) . . . . ?
 O5 Al4 O6 Al3 -92.0(4) . . . . ?
 O4 Al2 O6 Al4 -101.4(6) . . . . ?
 O4 Al2 O6 Al3 77.0(6) . . . . ?
 O4 Al2 O7 Al1 86.7(5) . . . 4 ?
 O4 Al2 O7 Al1 -80.6(5) . . . . ?
 O4 Al2 O16 Al5 98.3(6) . . . . ?
 O4 Al2 O16 Al3 -81.2(6) . . . 4 ?
 O4 C15 C12 C11 2.9(15) . . . . ?
 O4 C15 C12 C13 -177.9(9) . . . . ?
 S1 C9 C14 C13 -175.1(10) . . . . ?
 S1 N1 C4 C3 147(3) . . . . ?
 S1 N1 C5 C6 -105(3) . . . . ?
 O10 Al1 O7 Al2 107.6(5) . . . . ?
 O10 Al1 O7 Al1 -62.1(5) . . . 4 ?
 O10 Al1 O8 Al3 -179.8(5) . . . . ?
 O3 C15 C12 C11 -168.5(10) . . . . ?
 O3 C15 C12 C13 10.7(16) . . . . ?
 O13 S2 C26 C27 167.8(6) . . . . ?
 O13 S2 C26 C31 -16.0(8) . . . . ?
 O13 S2 N2 C22 -171.8(18) . . . . ?
 O13 S2 N2 C23 37.6(19) . . . . ?
 C55 C52 C53 C54 -174.4(10) . . . . ?
 C55 C52 C51 C50 174.3(11) . . . . ?
 O14 S2 C26 C27 38.0(7) . . . . ?
 O14 S2 C26 C31 -145.8(6) . . . . ?
 O14 S2 N2 C22 -40(2) . . . . ?
 O14 S2 N2 C23 169.4(16) . . . . ?
 C29 C28 C27 C26 0.0 . . . . ?
 C28 C29 C30 C31 0.0 . . . . ?
 C28 C29 C32 O12 159.8(10) . . . . ?
 C28 C29 C32 O11 -18(2) . . . . ?
 C28 C27 C26 S2 176.3(6) . . . . ?
 C28 C27 C26 C31 0.0 . . . . ?
 C27 C26 C31 C30 0.0 . . . . ?
 C26 S2 N2 C22 75.1(19) . . . . ?
 C26 S2 N2 C23 -75.5(18) . . . . ?
 C26 C31 C30 C29 0.0 . . . . ?
 C30 C29 C28 C27 0.0 . . . . ?
 C30 C29 C32 O12 -16.9(17) . . . . ?
 C30 C29 C32 O11 165.8(15) . . . . ?
 C32 C29 C28 C27 -176.7(10) . . . . ?
 C32 C29 C30 C31 176.6(10) . . . . ?
 C52 C53 C54 C49 0.0 . . . . ?
 C53 C52 C51 C50 0.0 . . . . ?
 C53 C54 C49 S3 -179.1(10) . . . . ?
 C53 C54 C49 C50 0.0 . . . . ?
 C54 C49 C50 C51 0.0 . . . . ?
 C49 S3 N3 C48 91(2) . . . . ?
 C49 S3 N3 C44 -56(4) . . . . ?
 C49 C50 C51 C52 0.0 . . . . ?
 C51 C52 C53 C54 0.0 . . . . ?
 N2 S2 C26 C27 -80.1(9) . . . . ?
 N2 S2 C26 C31 96.1(9) . . . . ?
 C11 C10 C9 S1 175.0(11) . . . . ?
 C11 C10 C9 C14 0.0 . . . . ?
 C10 C11 C12 C15 179.1(12) . . . . ?
 C10 C11 C12 C13 0.0 . . . . ?
 C10 C9 C14 C13 0.0 . . . . ?
 C9 S1 N1 C4 70.5(18) . . . . ?
 C9 S1 N1 C5 -75.4(15) . . . . ?
 C9 C14 C13 C12 0.0 . . . . ?
 C14 C13 C12 C15 -179.2(11) . . . . ?
 C14 C13 C12 C11 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C22 N2 C23 C24 115(3) . . . . ?
 C23 N2 C22 C21 -87(4) . . . . ?
 C25 C24 C23 N2 171(3) . . . . ?
 C43 C44 N3 S3 -61(7) . . . . ?
 C43 C44 N3 C48 149(5) . . . . ?
 C47 C48 N3 S3 105(4) . . . . ?
 C47 C48 N3 C44 -97(5) . . . . ?
 N3 S3 C49 C54 -94.0(12) . . . . ?
 N3 S3 C49 C50 86.9(13) . . . . ?
 N3 C48 C47 C46 24(7) . . . . ?
 N3 C44 C43 C42 151(4) . . . . ?
 N1 S1 C9 C10 -79.9(11) . . . . ?
 N1 S1 C9 C14 95.1(11) . . . . ?
 N1 C4 C3 C2 -67(6) . . . . ?
 N1 C4 C3 C1 148(4) . . . . ?
 N1 C5 C6 C7 28(5) . . . . ?
 N1 C5 C6 C8 -168(3) . . . . ?
 C4 N1 C5 C6 116(3) . . . . ?
 C5 N1 C4 C3 -75(4) . . . . ?
 O29 S3 C49 C54 149.6(10) . . . . ?
 O29 S3 C49 C50 -29.5(13) . . . . ?
 O29 S3 N3 C48 -157.3(19) . . . . ?
 O29 S3 N3 C44 56(4) . . . . ?
 O1 S1 C9 C10 26.5(10) . . . . ?
 O1 S1 C9 C14 -158.5(9) . . . . ?
 O1 S1 N1 C4 -24.4(19) . . . . ?
 O1 S1 N1 C5 -170.3(14) . . . . ?
 O2 S1 C9 C10 163.4(11) . . . . ?
 O2 S1 C9 C14 -21.6(13) . . . . ?
 O2 S1 N1 C4 -176.5(18) . . . . ?
 O2 S1 N1 C5 37.6(18) . . . . ?
 O28 S3 C49 C54 23.8(15) . . . . ?
 O28 S3 C49 C50 -155.3(13) . . . . ?
 O28 S3 N3 C48 -26(2) . . . . ?
 O28 S3 N3 C44 -172(3) . . . . ?

_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 0.250 0.250 0.234 1421.2 193.9 ?
 2 -0.250 -0.250 0.766 1421.2 191.5 ?
 3 0.081 0.800 0.565 7.4 0.0 ?
 4 0.250 0.750 0.000 114.6 28.7 ?
 5 0.250 0.250 0.616 87.4 22.2 ?
 6 0.200 0.581 0.435 7.4 0.0 ?
 7 0.250 0.750 0.500 7.4 0.0 ?
 8 0.300 0.919 0.435 7.4 0.0 ?
 9 0.419 0.700 0.565 7.4 0.0 ?
 10 0.581 0.300 0.435 7.4 0.0 ?
 11 0.750 0.250 0.000 114.6 28.6 ?
 12 0.700 0.081 0.565 7.4 0.0 ?
 13 0.750 0.750 0.384 87.4 22.1 ?
 14 0.750 0.250 0.500 7.4 0.0 ?
 15 0.800 0.419 0.565 7.4 0.0 ?
 16 0.919 0.200 0.435 7.4 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  1.826
_oxdiff_exptl_absorpt_empirical_full_min  0.520
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1-recover
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb3       2.39 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
_vrf_PLAT241_SAlOC-1-recover
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         S1 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-recover
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT260_SAlOC-1-recover
;
PROBLEM:  Large Average Ueq of Residue Including       C19      0.309 Check
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
_vrf_PLAT342_SAlOC-1-recover
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............      0.023 Ang.
RESPONSE: These alerts are generated because of a slight unresolved disorder 
caused by free rotation of the flexible chain at the end of the ligand.Some refined 
commands such as DELU, SIMU and ISOR were used to address such abnormal 
Ueq value, but failed. After inspection, this does not affect the correct assignment 
of atom types.
;
# end Validation Reply Form

