data_SAlOC-1@G3
_audit_creation_date               2024-07-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C216 H364 Al32 N12 O110 Pb6 S12, 4(C3 H7 N O)'
_chemical_formula_sum              'C228 H392 Al32 N16 O114 Pb6 S12'
_chemical_formula_weight           7672.77
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Al C N O Pb S'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     29.9222(4)
_cell_length_b                     29.9222(4)
_cell_length_c                     19.3494(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17324.3(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      17868
_cell_measurement_temperature      100.01(11)
_cell_measurement_theta_max        59.6170
_cell_measurement_theta_min        2.3700
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.275
_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      1.471
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               7768
_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    0.0430
_diffrn_reflns_av_unetI/netI       0.0389
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         35
_diffrn_reflns_limit_h_min         -34
_diffrn_reflns_limit_k_max         33
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              51508
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          52.046
_diffrn_reflns_theta_max           52.046
_diffrn_reflns_theta_min           2.364
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(11)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -24.00  22.00   0.50    0.08    --   -0.78 -57.00-120.00   92
  2  ω    -58.00 -33.00   0.50    0.08    --   -0.78 -57.00-120.00   50
  3  ω   -110.00 -18.00   0.50    0.55    --  -78.59 121.00 156.00  184
  4  ω    -65.00 -18.00   0.50    0.55    --  -78.59  38.00  30.00   94
  5  ω   -129.00-103.00   0.50    0.55    --  -78.59 -87.00 -37.00   52
  6  ω   -131.00 -88.00   0.50    0.55    --  -78.59 -99.00-180.00   86
  7  ω   -126.00 -89.00   0.50    0.55    --  -78.59 -99.00 -90.00   74
  8  ω   -149.00 -86.00   0.50    0.55    --  -78.59-125.00 120.00  126
  9  ω     -6.00  38.00   0.50    0.08    --   -0.78 -99.00  90.00   88
;
_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        -0.0375553000
_diffrn_orient_matrix_UB_12        0.0158670000
_diffrn_orient_matrix_UB_13        -0.0286141000
_diffrn_orient_matrix_UB_21        -0.0146573000
_diffrn_orient_matrix_UB_22        0.0123798000
_diffrn_orient_matrix_UB_23        0.0624878000
_diffrn_orient_matrix_UB_31        0.0194354000
_diffrn_orient_matrix_UB_32        0.0399893000
_diffrn_orient_matrix_UB_33        -0.0080294000
_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                  9937
_reflns_number_total               14729
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.98
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           2.719
_refine_diff_density_min           -0.982
_refine_diff_density_rms           0.169
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       916
_refine_ls_number_reflns           14729
_refine_ls_number_restraints       281
_refine_ls_R_factor_all            0.1042
_refine_ls_R_factor_gt             0.0803
_refine_ls_restrained_S_all        1.022
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1830P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2271
_refine_ls_wR_factor_ref           0.2521
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C51
 1.45 with sigma of 0.01
 C33-C32
 1.49 with sigma of 0.01
 C56-C55
 1.49 with sigma of 0.01
 C35-C37
 1.49 with sigma of 0.01
 C36-C35
 1.49 with sigma of 0.01
 C3-C2
 1.49 with sigma of 0.01
 C2-C4
 1.49 with sigma of 0.01
 C4-C3
 2.52 with sigma of 0.01
 C2-C1
 1.49 with sigma of 0.01
 C35-C34
 1.49 with sigma of 0.01
 N3-C54
 1.45 with sigma of 0.01
 C55-C54
 1.49 with sigma of 0.01
 N2-C31
 1.45 with sigma of 0.01
 C7-C6
 1.49 with sigma of 0.01
 N2-C34
 1.45 with sigma of 0.01
 C51-C52
 1.49 with sigma of 0.01
 N4-C4
 1.45 with sigma of 0.01
 C6-C5
 1.49 with sigma of 0.01
 N4-C5
 1.45 with sigma of 0.01
 C53-C52
 1.49 with sigma of 0.01
 C31-C32
 1.49 with sigma of 0.01
 C5-C7
 2.5 with sigma of 0.01
 O1-O2
 2.5 with sigma of 0.01
 S1-O2
 1.44 with sigma of 0.01
 S1-O1
 1.44 with sigma of 0.01
3. Rigid bond restraints
 C7, C6, C5, C3, C2, C1, C4, C58, C59, C57, C34, C36, C37, C35, C31, C32, C33,
 C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N3, N1, N2, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O29, O28, O30, O18, O17, O2, O1
 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 C3 \\sim C2 \\sim C1 \\sim C4 \\sim C58 \\sim C59
\\sim C57 \\sim C34 \\sim C36 \\sim C37 \\sim C35 \\sim C31 \\sim C32 \\sim C33
\\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S3 \\sim S2 \\sim S1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
N3 \\sim N1 \\sim N2 \\sim N4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O29 \\sim O28 \\sim O30 \\sim O18 \\sim O17 \\sim O2 \\sim O1: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O29, O28, O30, O18, O17, O2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
 H35D(0.5) H2AA(0.5) H2AB(0.5) H2BC(0.5) H2BD(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5)
7.a Riding coordinates:
 O22(H22), O14(H14), C58(H58A,H58B,H58C), C1(H1A,H1B,H1C), C57(H57A,H57B,H57C),
  C56(H56A,H56B,H56C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C3(H3A,H3B,
 H3C), C37(H37A,H37B,H37C)
7.b Ternary CH refined with riding coordinates:
 C39(H39), C42(H42), C19(H19), C22(H22A), C15(H15)
7.c Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C34(H34A,H34B), C52(H52A,H52B), C51(H51A,H51B), C5(H5A,H5B),
 C4(H4A,H4B), C35(H35A,H35B), C35(H35C,H35D), C2(H2AA,H2AB), C2(H2BC,H2BD),
 C55(H55A,H55B), C6(H6A,H6B), C31(H31A,H31B), C32(H32A,H32B)
7.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C27(H27), C26(H26), C49(H49), C50(H50), C46(H46),
 C47(H47), C12(H12), C13(H13), C9(H9), C10(H10), C59(H59)
7.e Fitted hexagon refined as free rotating group:
 C30(C29,C28,C27,C26,C25), C49(C50,C45,C46,C47,C48), C11(C12,C13,C8,C9,C10)
7.f Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C43(H43A,H43B,H43C), C23(H23A,H23B,
 H23C), C40(H40A,H40B,H40C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C38(H38A,
 H38B,H38C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C53(H53A,H53B,H53C),
 C7(H7A,H7B,H7C)
;
_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
 Pb3 Pb 0.250000 0.250000 0.02330(4) 0.0794(2) Uani 1 4 d S T P . .
 Pb2 Pb 0.02306(2) 0.30932(2) 0.38361(2) 0.08022(19) Uani 1 1 d . . . . .
 Pb1 Pb 0.250000 0.250000 0.76528(4) 0.0950(3) Uani 1 4 d S T P . .
 Al Al 0.26661(7) 0.31485(7) 0.16358(12) 0.0668(5) Uani 1 1 d . . . . .
 Al1 Al 0.18759(7) 0.35562(7) 0.25574(13) 0.0687(6) Uani 1 1 d . . . . .
 Al2 Al 0.28631(7) 0.39145(7) 0.28444(12) 0.0686(6) Uani 1 1 d . . . . .
 Al4 Al 0.12833(8) 0.34431(8) 0.39444(12) 0.0695(6) Uani 1 1 d . . . . .
 Al00 Al 0.09750(8) 0.22682(8) 0.39406(13) 0.0714(6) Uani 1 1 d . . . . .
 Al3 Al 0.13217(8) 0.28077(8) 0.53227(13) 0.0754(6) Uani 1 1 d . . . . .
 Al5 Al 0.17591(8) 0.37665(8) 0.50466(14) 0.0764(6) Uani 1 1 d . . . . .
 Al6 Al 0.19258(10) 0.21656(10) 0.62463(14) 0.0822(7) Uani 1 1 d . . . . .
 S2 S 0.09045(10) 0.63869(10) 0.5986(2) 0.1196(11) Uani 1 1 d . . . . .
 S3 S 0.06210(13) 0.57074(11) 0.04597(19) 0.1202(10) Uani 1 1 d . . . . .
 O11 O 0.09545(16) 0.28992(18) 0.3810(3) 0.0684(13) Uani 1 1 d . . . . .
 O24 O 0.250000 0.250000 0.1403(6) 0.069(2) Uani 1 4 d S T P . .
 O19 O 0.14629(16) 0.33090(17) 0.3063(3) 0.0705(13) Uani 1 1 d . . . . .
 O25 O 0.21186(15) 0.31483(16) 0.2014(3) 0.0660(12) Uani 1 1 d . . . . .
 O26 O 0.16393(18) 0.39907(17) 0.2047(3) 0.0789(15) Uani 1 1 d . . . . .
 O6 O 0.11969(17) 0.23433(17) 0.4822(3) 0.0762(14) Uani 1 1 d . . . . .
 O22 O 0.28132(16) 0.37131(16) 0.1941(3) 0.0680(12) Uani 1 1 d . . . . .
 H22 H 0.305491 0.383418 0.169527 0.082 Uiso 1 1 d R U . . .
 O9 O 0.250000 0.250000 0.6485(6) 0.085(3) Uani 1 4 d S T P . .
 O13 O 0.16828(17) 0.38936(17) 0.4103(3) 0.0742(14) Uani 1 1 d . . . . .
 O16 O 0.1490(2) 0.4279(2) 0.5341(3) 0.0865(16) Uani 1 1 d . . . . .
 O21 O 0.30122(18) 0.44790(17) 0.2669(3) 0.0781(14) Uani 1 1 d . . . . .
 O7 O 0.17842(18) 0.26886(19) 0.5848(3) 0.0784(14) Uani 1 1 d . . . . .
 O23 O 0.26821(18) 0.32296(18) 0.0729(3) 0.0753(14) Uani 1 1 d . . . . .
 O20 O 0.22947(16) 0.37965(16) 0.3058(3) 0.0697(12) Uani 1 1 d . . . . .
 O5 O 0.03742(19) 0.2288(2) 0.3918(3) 0.0821(16) Uani 1 1 d . . . . .
 O10 O 0.14300(18) 0.32805(18) 0.4833(3) 0.0753(14) Uani 1 1 d . . . . .
 O27 O 0.1140(2) 0.3625(2) 0.1395(3) 0.0867(16) Uani 1 1 d . . . . .
 O14 O 0.1871(2) 0.3568(2) 0.5940(3) 0.0833(15) Uani 1 1 d . . . . .
 H14 H 0.175353 0.382091 0.612207 0.100 Uiso 1 1 d R U . . .
 O12 O 0.07486(19) 0.37241(18) 0.3936(3) 0.0777(15) Uani 1 1 d . . . . .
 O3 O 0.0875(2) 0.2884(2) 0.5915(4) 0.0941(17) Uani 1 1 d . . . . .
 O8 O 0.1849(2) 0.2123(2) 0.7152(3) 0.0915(17) Uani 1 1 d . . . . .
 O4 O 0.0316(2) 0.3029(3) 0.5214(5) 0.110(2) Uani 1 1 d . . . . .
 O18 O 0.0627(3) 0.6475(3) 0.5399(4) 0.120(2) Uani 1 1 d . . . . .
 C44 C 0.1306(3) 0.3973(3) 0.1602(5) 0.080(2) Uani 1 1 d . . . . .
 O28 O 0.0752(4) 0.6055(3) 0.0883(5) 0.152(4) Uani 1 1 d . . . . .
 O29 O 0.0159(3) 0.5637(3) 0.0296(5) 0.136(3) Uani 1 1 d . . . . .
 O17 O 0.0757(3) 0.6505(3) 0.6668(5) 0.159(4) Uani 1 1 d . . . . .
 C39 C 0.2995(3) 0.4733(3) 0.2049(6) 0.089(3) Uani 1 1 d . . . . .
 H39 H 0.294893 0.452430 0.165102 0.107 Uiso 1 1 calc R U . . .
 O15 O 0.1482(4) 0.4252(3) 0.6504(5) 0.144(3) Uani 1 1 d . . . . .
 C30 C 0.1107(2) 0.5125(2) 0.5358(3) 0.090(3) Uani 1 1 d G . . . .
 H30 H 0.107980 0.495759 0.494379 0.108 Uiso 1 1 calc R U . . .
 C29 C 0.0989(2) 0.5574(2) 0.5368(3) 0.099(3) Uani 1 1 d G . . . .
 H29 H 0.087981 0.571354 0.496011 0.119 Uiso 1 1 calc R U . . .
 C28 C 0.1029(2) 0.58200(16) 0.5975(4) 0.100(3) Uani 1 1 d G . . . .
 C27 C 0.1188(3) 0.5616(2) 0.6572(3) 0.121(4) Uani 1 1 d G . . . .
 H27 H 0.121612 0.578423 0.698621 0.145 Uiso 1 1 calc R U . . .
 C26 C 0.1307(3) 0.5167(2) 0.6562(3) 0.119(4) Uani 1 1 d G . . . .
 H26 H 0.141611 0.502829 0.696990 0.142 Uiso 1 1 calc R U . . .
 C25 C 0.1267(2) 0.49219(16) 0.5955(4) 0.102(3) Uani 1 1 d G . . . .
 C14 C 0.0453(4) 0.2901(3) 0.5746(6) 0.088(2) Uani 1 1 d . . . . .
 C42 C 0.2693(4) 0.3650(4) 0.0353(6) 0.099(3) Uani 1 1 d . . . . .
 H42 H 0.293608 0.383857 0.055617 0.119 Uiso 1 1 calc R U . . .
 C24 C 0.1420(4) 0.4448(4) 0.5953(6) 0.097(3) Uani 1 1 d . . . . .
 C19 C 0.0071(3) 0.1930(4) 0.4038(6) 0.101(3) Uani 1 1 d . . . . .
 H19 H 0.020327 0.172788 0.439588 0.121 Uiso 1 1 calc R U . . .
 C22 C 0.0665(3) 0.4185(3) 0.3976(5) 0.090(3) Uani 1 1 d . . . . .
 H22A H 0.095357 0.434589 0.405285 0.107 Uiso 1 1 calc R U . . .
 C49 C 0.0601(2) 0.4811(2) 0.0676(4) 0.109(3) Uani 1 1 d G . . . .
 H49 H 0.033970 0.481400 0.039706 0.131 Uiso 1 1 calc R U . . .
 C50 C 0.0763(2) 0.44098(18) 0.0937(4) 0.106(3) Uani 1 1 d G . . . .
 H50 H 0.061187 0.413808 0.083616 0.128 Uiso 1 1 calc R U . . .
 C45 C 0.1145(2) 0.44059(17) 0.1345(4) 0.085(2) Uani 1 1 d G . . . .
 C46 C 0.1365(2) 0.4803(2) 0.1492(4) 0.115(4) Uani 1 1 d G . . . .
 H46 H 0.162663 0.480076 0.177147 0.137 Uiso 1 1 calc R U . . .
 C47 C 0.1204(3) 0.52050(17) 0.1232(4) 0.126(4) Uani 1 1 d G . . . .
 H47 H 0.135448 0.547668 0.133237 0.151 Uiso 1 1 calc R U . . .
 C48 C 0.0822(2) 0.52089(18) 0.0823(4) 0.103(3) Uani 1 1 d G . . . .
 C41 C 0.2263(4) 0.3890(4) 0.0447(7) 0.127(4) Uani 1 1 d . . . . .
 H41A H 0.226873 0.416993 0.018365 0.190 Uiso 1 1 calc R U . . .
 H41B H 0.221864 0.395699 0.093837 0.190 Uiso 1 1 calc R U . . .
 H41C H 0.201675 0.370243 0.028140 0.190 Uiso 1 1 calc R U . . .
 N2 N 0.1367(5) 0.6629(5) 0.5869(8) 0.162(4) Uani 1 1 d D U . . .
 C11 C 0.0158(2) 0.2737(3) 0.6314(4) 0.112(3) Uani 1 1 d G . . . .
 C12 C -0.0300(3) 0.2768(3) 0.6206(5) 0.135(5) Uani 1 1 d G . . . .
 H12 H -0.041157 0.289778 0.579222 0.162 Uiso 1 1 calc R U . . .
 C13 C -0.0595(2) 0.2608(4) 0.6702(6) 0.175(8) Uani 1 1 d G . . . .
 H13 H -0.090852 0.262891 0.662831 0.210 Uiso 1 1 calc R U . . .
 C8 C -0.0432(4) 0.2418(3) 0.7307(6) 0.165(7) Uani 1 1 d G . . . .
 C9 C 0.0026(5) 0.2387(3) 0.7415(4) 0.174(7) Uani 1 1 d G . . . .
 H9 H 0.013729 0.225695 0.782877 0.208 Uiso 1 1 calc R U . . .
 C10 C 0.0321(3) 0.2547(3) 0.6919(5) 0.136(5) Uani 1 1 d G . . . .
 H10 H 0.063424 0.252582 0.699269 0.163 Uiso 1 1 calc R U . . .
 S1 S -0.0828(3) 0.2242(3) 0.7917(4) 0.218(3) Uani 1 1 d D U . . .
 N4 N -0.0845(6) 0.2628(5) 0.8552(8) 0.181(5) Uani 1 1 d D U . . .
 N3 N 0.0887(5) 0.5759(4) -0.0250(7) 0.153(4) Uani 1 1 d D . . . .
 C20 C -0.0010(5) 0.1672(5) 0.3428(8) 0.139(5) Uani 1 1 d . . . . .
 H20A H -0.003936 0.187349 0.303016 0.209 Uiso 1 1 calc R U . . .
 H20B H -0.028674 0.150073 0.348341 0.209 Uiso 1 1 calc R U . . .
 H20C H 0.024007 0.146722 0.335049 0.209 Uiso 1 1 calc R U . . .
 C43 C 0.2811(5) 0.3554(4) -0.0360(6) 0.120(4) Uani 1 1 d . . . . .
 H43A H 0.257665 0.336954 -0.057007 0.179 Uiso 1 1 calc R U . . .
 H43B H 0.309561 0.339272 -0.037332 0.179 Uiso 1 1 calc R U . . .
 H43C H 0.283886 0.383470 -0.061675 0.179 Uiso 1 1 calc R U . . .
 C15 C 0.1537(5) 0.1852(4) 0.7515(6) 0.125(4) Uani 1 1 d . . . . .
 H15 H 0.124156 0.188176 0.727739 0.150 Uiso 1 1 calc R U . . .
 O30 O 0.0845(6) 0.6027(5) 0.3766(7) 0.194(5) Uani 1 1 d . . . . .
 C23 C 0.0471(6) 0.4334(4) 0.3325(8) 0.158(6) Uani 1 1 d . . . . .
 H23A H 0.070779 0.436694 0.297882 0.237 Uiso 1 1 calc R U . . .
 H23B H 0.032225 0.462273 0.339369 0.237 Uiso 1 1 calc R U . . .
 H23C H 0.025233 0.411362 0.316455 0.237 Uiso 1 1 calc R U . . .
 C40 C 0.3426(5) 0.4987(5) 0.1939(7) 0.140(5) Uani 1 1 d . . . . .
 H40A H 0.338728 0.520143 0.155997 0.210 Uiso 1 1 calc R U . . .
 H40B H 0.366562 0.477736 0.182215 0.210 Uiso 1 1 calc R U . . .
 H40C H 0.350419 0.514847 0.236288 0.210 Uiso 1 1 calc R U . . .
 C21 C 0.0364(4) 0.4254(4) 0.4603(8) 0.138(5) Uani 1 1 d . . . . .
 H21A H 0.008934 0.407948 0.454582 0.206 Uiso 1 1 calc R U . . .
 H21B H 0.028840 0.457174 0.464478 0.206 Uiso 1 1 calc R U . . .
 H21C H 0.052058 0.415572 0.502060 0.206 Uiso 1 1 calc R U . . .
 C18 C -0.0355(4) 0.2134(4) 0.4334(9) 0.137(5) Uani 1 1 d . . . . .
 H18A H -0.027758 0.234131 0.470706 0.206 Uiso 1 1 calc R U . . .
 H18B H -0.054682 0.189597 0.451621 0.206 Uiso 1 1 calc R U . . .
 H18C H -0.051406 0.229545 0.396862 0.206 Uiso 1 1 calc R U . . .
 C38 C 0.2615(5) 0.5048(6) 0.2077(11) 0.184(8) Uani 1 1 d . . . . .
 H38A H 0.267728 0.528122 0.241986 0.276 Uiso 1 1 calc R U . . .
 H38B H 0.234284 0.488714 0.220732 0.276 Uiso 1 1 calc R U . . .
 H38C H 0.257361 0.518625 0.162188 0.276 Uiso 1 1 calc R U . . .
 C16 C 0.1485(8) 0.2022(6) 0.8218(7) 0.194(9) Uani 1 1 d . . . . .
 H16A H 0.175569 0.195675 0.848491 0.292 Uiso 1 1 calc R U . . .
 H16B H 0.122759 0.187794 0.843749 0.292 Uiso 1 1 calc R U . . .
 H16C H 0.143733 0.234609 0.820353 0.292 Uiso 1 1 calc R U . . .
 C17 C 0.1672(6) 0.1358(5) 0.7487(8) 0.158(6) Uani 1 1 d . . . . .
 H17A H 0.159908 0.123585 0.703108 0.237 Uiso 1 1 calc R U . . .
 H17B H 0.150981 0.119217 0.784375 0.237 Uiso 1 1 calc R U . . .
 H17C H 0.199442 0.133155 0.756809 0.237 Uiso 1 1 calc R U . . .
 N1 N 0.0184(7) 0.5955(6) 0.3245(10) 0.178(5) Uani 1 1 d . . . . .
 C54 C 0.1323(7) 0.5965(8) -0.0331(14) 0.240(8) Uani 1 1 d D U . . .
 H54A H 0.153180 0.575349 -0.055383 0.288 Uiso 1 1 calc R U . . .
 H54B H 0.144514 0.604849 0.012642 0.288 Uiso 1 1 calc R U . . .
 C34 C 0.1686(8) 0.6664(8) 0.6428(12) 0.236(8) Uani 1 1 d D U . . .
 H34A H 0.195352 0.648542 0.630925 0.283 Uiso 1 1 calc R U . . .
 H34B H 0.155211 0.653279 0.684947 0.283 Uiso 1 1 calc R U . . .
 C52 C 0.0522(8) 0.5596(7) -0.1393(10) 0.204(5) Uani 1 1 d D U . . .
 H52A H 0.068894 0.582366 -0.165983 0.244 Uiso 1 1 calc R U . . .
 H52B H 0.025615 0.574495 -0.119526 0.244 Uiso 1 1 calc R U . . .
 C51 C 0.0810(7) 0.5448(6) -0.0812(9) 0.193(6) Uani 1 1 d D U . . .
 H51A H 0.067640 0.517363 -0.061378 0.232 Uiso 1 1 calc R U . . .
 H51B H 0.110460 0.536356 -0.100523 0.232 Uiso 1 1 calc R U . . .
 C59 C 0.0442(9) 0.6083(7) 0.3767(13) 0.183(8) Uani 1 1 d . . . . .
 H59 H 0.030757 0.622273 0.415481 0.219 Uiso 1 1 calc R U . . .
 C58 C -0.0260(11) 0.5955(13) 0.3302(16) 0.31(2) Uani 1 1 d . . . . .
 H58A H -0.034639 0.619559 0.361886 0.471 Uiso 1 1 d R U . . .
 H58B H -0.037269 0.566919 0.347846 0.471 Uiso 1 1 d R U . . .
 H58C H -0.038759 0.601219 0.284456 0.471 Uiso 1 1 d R U . . .
 O2 O -0.1225(4) 0.2236(5) 0.7561(7) 0.222(5) Uani 1 1 d D U . . .
 C53 C 0.0363(8) 0.5245(8) -0.1889(11) 0.224(7) Uani 1 1 d D U . . .
 H53A H 0.033550 0.537493 -0.235194 0.337 Uiso 1 1 calc R U . . .
 H53B H 0.007196 0.513160 -0.173846 0.337 Uiso 1 1 calc R U . . .
 H53C H 0.057911 0.499836 -0.190136 0.337 Uiso 1 1 calc R U . . .
 C5 C -0.1108(8) 0.2971(9) 0.8233(13) 0.259(8) Uani 1 1 d D U . . .
 H5A H -0.115192 0.289451 0.774004 0.311 Uiso 1 1 calc R U . . .
 H5B H -0.094098 0.325628 0.825288 0.311 Uiso 1 1 calc R U . . .
 C4 C -0.0489(10) 0.2713(16) 0.9044(14) 0.337(11) Uani 1 1 d D U . . .
 H4A H -0.034097 0.296015 0.879226 0.404 Uiso 1 1 calc R U . . .
 H4B H -0.030170 0.244958 0.893438 0.404 Uiso 1 1 calc R U . . .
 C1 C 0.007(2) 0.313(2) 0.986(5) 0.333(12) Uani 0.5 1 d D U P A 1
 H1A H 0.025199 0.303233 1.025197 0.500 Uiso 0.5 1 d R U P A 1
 H1B H -0.004631 0.343133 0.995107 0.500 Uiso 0.5 1 d R U P A 1
 H1C H 0.026509 0.314563 0.944397 0.500 Uiso 0.5 1 d R U P A 1
 C35 C 0.1828(10) 0.7135(8) 0.6582(16) 0.248(8) Uani 1 1 d D U . . .
 H35A H 0.211261 0.715312 0.684152 0.297 Uiso 0.5 1 calc R U P B 1
 H35B H 0.183856 0.732837 0.616689 0.297 Uiso 0.5 1 calc R U P B 1
 H35C H 0.198771 0.726179 0.617878 0.297 Uiso 0.5 1 calc R U P C 2
 H35D H 0.156212 0.732256 0.667453 0.297 Uiso 0.5 1 calc R U P C 2
 C2 C -0.0300(12) 0.2810(14) 0.9749(15) 0.339(11) Uani 1 1 d D U . . .
 H2AA H -0.055175 0.291306 1.003936 0.406 Uiso 0.5 1 calc R U P A 1
 H2AB H -0.020057 0.252006 0.994295 0.406 Uiso 0.5 1 calc R U P A 1
 H2BC H 0.001370 0.270463 0.976394 0.406 Uiso 0.5 1 calc R U P A 2
 H2BD H -0.029787 0.313699 0.982206 0.406 Uiso 0.5 1 calc R U P A 2
 C55 C 0.1269(10) 0.6373(9) -0.0770(15) 0.256(8) Uani 1 1 d D U . . .
 H55A H 0.120656 0.626172 -0.124207 0.307 Uiso 1 1 calc R U . . .
 H55B H 0.099065 0.651829 -0.060970 0.307 Uiso 1 1 calc R U . . .
 C57 C 0.0327(14) 0.5891(15) 0.2535(14) 0.41(3) Uani 1 1 d . . . . .
 H57A H 0.021998 0.614068 0.225230 0.616 Uiso 1 1 d R U . . .
 H57B H 0.020858 0.560978 0.235160 0.616 Uiso 1 1 d R U . . .
 H57C H 0.065428 0.588328 0.252500 0.616 Uiso 1 1 d R U . . .
 C6 C -0.1559(9) 0.3038(8) 0.8563(15) 0.268(7) Uani 1 1 d D U . . .
 H6A H -0.176103 0.279289 0.842132 0.322 Uiso 1 1 calc R U . . .
 H6B H -0.152680 0.302621 0.907235 0.322 Uiso 1 1 calc R U . . .
 C7 C -0.1760(8) 0.3478(9) 0.8360(16) 0.279(8) Uani 1 1 d D U . . .
 H7A H -0.167189 0.370700 0.869454 0.419 Uiso 1 1 calc R U . . .
 H7B H -0.208612 0.345117 0.835220 0.419 Uiso 1 1 calc R U . . .
 H7C H -0.165254 0.356169 0.789914 0.419 Uiso 1 1 calc R U . . .
 C56 C 0.1597(10) 0.6741(10) -0.0859(16) 0.279(9) Uani 1 1 d D U . . .
 H56A H 0.155710 0.697194 -0.050553 0.419 Uiso 1 1 d R U . . .
 H56B H 0.156789 0.687474 -0.131873 0.419 Uiso 1 1 d R U . . .
 H56C H 0.189499 0.660734 -0.081133 0.419 Uiso 1 1 d R U . . .
 C36 C 0.1425(14) 0.7214(19) 0.702(3) 0.257(11) Uani 0.5 1 d D U P D 1
 H36A H 0.148231 0.747130 0.732195 0.385 Uiso 0.5 1 d R U P D 1
 H36B H 0.135961 0.695090 0.730715 0.385 Uiso 0.5 1 d R U P D 1
 H36C H 0.116891 0.727760 0.672235 0.385 Uiso 0.5 1 d R U P D 1
 C31 C 0.1559(8) 0.6619(7) 0.5182(10) 0.217(7) Uani 1 1 d D U . . .
 H31A H 0.140943 0.637473 0.492588 0.260 Uiso 1 1 calc R U . . .
 H31B H 0.187665 0.653322 0.523146 0.260 Uiso 1 1 calc R U . . .
 C32 C 0.1544(9) 0.7028(7) 0.4731(11) 0.229(7) Uani 1 1 d D U . . .
 H32A H 0.122693 0.712192 0.470368 0.275 Uiso 1 1 calc R U . . .
 H32B H 0.170549 0.726714 0.497959 0.275 Uiso 1 1 calc R U . . .
 C33 C 0.1719(10) 0.7021(10) 0.4012(11) 0.248(9) Uani 1 1 d D U . . .
 H33A H 0.203756 0.694579 0.402276 0.372 Uiso 1 1 d R U . . .
 H33B H 0.155786 0.679709 0.373856 0.372 Uiso 1 1 d R U . . .
 H33C H 0.167956 0.731629 0.380096 0.372 Uiso 1 1 d R U . . .
 C3 C -0.055(2) 0.259(3) 1.0326(17) 0.341(12) Uani 0.5 1 d D U P A 2
 H3A H -0.034796 0.248476 1.068132 0.511 Uiso 0.5 1 d R U P A 2
 H3B H -0.071926 0.234186 1.012852 0.511 Uiso 0.5 1 d R U P A 2
 H3C H -0.076476 0.280586 1.053332 0.511 Uiso 0.5 1 d R U P A 2
 C37 C 0.2128(17) 0.7135(19) 0.720(2) 0.256(11) Uani 0.5 1 d D U P D 2
 H37A H 0.189804 0.721128 0.753849 0.383 Uiso 0.5 1 d R U P D 2
 H37B H 0.235544 0.737028 0.718719 0.383 Uiso 0.5 1 d R U P D 2
 H37C H 0.226804 0.685038 0.732629 0.383 Uiso 0.5 1 d R U P D 2
 O1 O -0.0555(4) 0.1975(5) 0.8279(5) 0.238(7) Uani 1 1 d D U . . .


_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
 Pb3 O24 2.264(11) . ?
 Pb3 O23 2.447(6) 2 ?
 Pb3 O23 2.447(6) 3 ?
 Pb3 O23 2.447(6) . ?
 Pb3 O23 2.447(6) 4 ?
 Pb2 O11 2.243(5) . ?
 Pb2 O21 2.431(6) 3 ?
 Pb2 O5 2.452(6) . ?
 Pb2 O12 2.450(6) . ?
 Pb2 O4 2.685(9) . ?
 Pb1 O9 2.260(12) . ?
 Pb1 O8 2.450(6) 2 ?
 Pb1 O8 2.450(6) . ?
 Pb1 O8 2.450(6) 3 ?
 Pb1 O8 2.450(6) 4 ?
 Al Al 2.833(3) 4 ?
 Al O24 2.053(3) . ?
 Al O25 1.804(5) 4 ?
 Al O25 1.794(5) . ?
 Al O22 1.843(6) . ?
 Al O23 1.771(6) . ?
 Al1 O19 1.741(6) . ?
 Al1 O25 1.768(6) . ?
 Al1 O26 1.780(6) . ?
 Al1 O20 1.739(6) . ?
 Al2 Al4 2.809(3) 4 ?
 Al2 O11 1.913(6) 4 ?
 Al2 O19 1.798(6) 4 ?
 Al2 O22 1.854(6) . ?
 Al2 O21 1.780(5) . ?
 Al2 O20 1.785(5) . ?
 Al4 O11 1.919(6) . ?
 Al4 O19 1.832(6) . ?
 Al4 O13 1.828(6) . ?
 Al4 O10 1.840(6) . ?
 Al4 O12 1.808(6) . ?
 Al00 Al5 2.738(4) 3 ?
 Al00 O11 1.906(6) . ?
 Al00 O6 1.844(6) . ?
 Al00 O13 1.823(6) 3 ?
 Al00 O20 1.842(6) 3 ?
 Al00 O5 1.799(6) . ?
 Al3 O6 1.735(6) . ?
 Al3 O7 1.753(6) . ?
 Al3 O10 1.733(6) . ?
 Al3 O3 1.775(7) . ?
 Al5 O6 1.804(6) 4 ?
 Al5 O13 1.879(7) . ?
 Al5 O16 1.823(6) . ?
 Al5 O10 1.804(6) . ?
 Al5 O14 1.858(7) . ?
 Al6 O9 2.041(4) . ?
 Al6 O7 1.797(7) 3 ?
 Al6 O7 1.795(6) . ?
 Al6 O14 1.821(7) 3 ?
 Al6 O8 1.771(6) . ?
 S2 O18 1.432(8) . ?
 S2 O17 1.435(10) . ?
 S2 C28 1.737(5) . ?
 S2 N2 1.579(15) . ?
 S3 O28 1.381(10) . ?
 S3 O29 1.434(9) . ?
 S3 C48 1.755(5) . ?
 S3 N3 1.594(13) . ?
 O26 C44 1.318(10) . ?
 O22 H22 0.9388 . ?
 O16 C24 1.305(11) . ?
 O21 C39 1.422(11) . ?
 O23 C42 1.453(11) . ?
 O5 C19 1.425(11) . ?
 O27 C44 1.221(10) . ?
 O14 H14 0.9048 . ?
 O12 C22 1.405(11) . ?
 O3 C14 1.305(12) . ?
 O8 C15 1.423(13) . ?
 O4 C14 1.173(12) . ?
 C44 C45 1.468(10) . ?
 C39 H39 1.0000 . ?
 C39 C40 1.514(16) . ?
 C39 C38 1.478(17) . ?
 O15 C24 1.230(13) . ?
 C30 H30 0.9500 . ?
 C30 C29 1.3900 . ?
 C30 C25 1.3900 . ?
 C29 H29 0.9500 . ?
 C29 C28 1.3900 . ?
 C28 C27 1.3900 . ?
 C27 H27 0.9500 . ?
 C27 C26 1.3900 . ?
 C26 H26 0.9500 . ?
 C26 C25 1.3900 . ?
 C25 C24 1.490(11) . ?
 C14 C11 1.492(12) . ?
 C42 H42 1.0000 . ?
 C42 C41 1.487(15) . ?
 C42 C43 1.452(15) . ?
 C19 H19 1.0000 . ?
 C19 C20 1.431(17) . ?
 C19 C18 1.524(16) . ?
 C22 H22A 1.0000 . ?
 C22 C23 1.456(16) . ?
 C22 C21 1.525(15) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.3900 . ?
 C49 C48 1.3900 . ?
 C50 H50 0.9500 . ?
 C50 C45 1.3900 . ?
 C45 C46 1.3900 . ?
 C46 H46 0.9500 . ?
 C46 C47 1.3900 . ?
 C47 H47 0.9500 . ?
 C47 C48 1.3900 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 N2 C34 1.444(10) . ?
 N2 C31 1.448(10) . ?
 C11 C12 1.3900 . ?
 C11 C10 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C8 1.3900 . ?
 C8 C9 1.3900 . ?
 C8 S1 1.752(10) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.3900 . ?
 C10 H10 0.9500 . ?
 S1 N4 1.687(17) . ?
 S1 O2 1.374(8) . ?
 S1 O1 1.342(8) . ?
 N4 C5 1.433(10) . ?
 N4 C4 1.451(10) . ?
 N3 C54 1.451(10) . ?
 N3 C51 1.450(9) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C15 H15 1.0000 . ?
 C15 C16 1.461(18) . ?
 C15 C17 1.532(19) . ?
 O30 C59 1.22(2) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 N1 C59 1.33(2) . ?
 N1 C58 1.33(3) . ?
 N1 C57 1.45(3) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.495(10) . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 C35 1.503(10) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C51 1.484(10) . ?
 C52 C53 1.500(10) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C59 H59 0.9500 . ?
 C58 H58A 0.9802 . ?
 C58 H58B 0.9798 . ?
 C58 H58C 0.9799 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.505(10) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C2 1.504(10) . ?
 C1 H1A 0.9801 . ?
 C1 H1B 0.9799 . ?
 C1 H1C 0.9802 . ?
 C1 C2 1.496(10) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 H35C 0.9900 . ?
 C35 H35D 0.9900 . ?
 C35 C36 1.495(10) . ?
 C35 C37 1.492(10) . ?
 C2 H2AA 0.9900 . ?
 C2 H2AB 0.9900 . ?
 C2 H2BC 0.9900 . ?
 C2 H2BD 0.9900 . ?
 C2 C3 1.497(10) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.483(10) . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9798 . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C6 C7 1.499(10) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C56 H56A 0.9803 . ?
 C56 H56B 0.9804 . ?
 C56 H56C 0.9799 . ?
 C36 H36A 0.9798 . ?
 C36 H36B 0.9802 . ?
 C36 H36C 0.9802 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C32 1.503(10) . ?
 C32 H32A 0.9900 . ?
 C32 H32B 0.9900 . ?
 C32 C33 1.488(10) . ?
 C33 H33A 0.9798 . ?
 C33 H33B 0.9801 . ?
 C33 H33C 0.9799 . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9797 . ?
 C3 H3C 0.9802 . ?
 C37 H37A 0.9802 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9798 . ?

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
 O24 Pb3 O23 66.89(12) . . ?
 O24 Pb3 O23 66.89(12) . 3 ?
 O24 Pb3 O23 66.89(12) . 4 ?
 O24 Pb3 O23 66.89(12) . 2 ?
 O23 Pb3 O23 81.14(9) 2 3 ?
 O23 Pb3 O23 81.14(9) . 3 ?
 O23 Pb3 O23 133.8(2) 4 3 ?
 O23 Pb3 O23 81.14(9) . 4 ?
 O23 Pb3 O23 133.8(2) . 2 ?
 O23 Pb3 O23 81.14(9) 4 2 ?
 O11 Pb2 O21 66.95(17) . 3 ?
 O11 Pb2 O5 65.0(2) . . ?
 O11 Pb2 O12 65.81(19) . . ?
 O11 Pb2 O4 84.9(2) . . ?
 O21 Pb2 O5 84.21(18) 3 . ?
 O21 Pb2 O12 85.66(18) 3 . ?
 O21 Pb2 O4 151.74(19) 3 . ?
 O5 Pb2 O4 81.3(2) . . ?
 O12 Pb2 O5 129.86(19) . . ?
 O12 Pb2 O4 85.2(2) . . ?
 O9 Pb1 O8 66.68(14) . 4 ?
 O9 Pb1 O8 66.68(14) . . ?
 O9 Pb1 O8 66.68(14) . 2 ?
 O9 Pb1 O8 66.68(14) . 3 ?
 O8 Pb1 O8 80.98(10) 2 4 ?
 O8 Pb1 O8 80.98(10) 3 . ?
 O8 Pb1 O8 133.4(3) 2 . ?
 O8 Pb1 O8 133.4(3) 3 4 ?
 O8 Pb1 O8 80.98(10) 2 3 ?
 O8 Pb1 O8 80.99(10) 4 . ?
 O24 Al Al 46.38(6) . 4 ?
 O25 Al Al 37.93(18) 4 4 ?
 O25 Al Al 117.71(17) . 4 ?
 O25 Al O24 82.2(2) 4 . ?
 O25 Al O24 82.4(2) . . ?
 O25 Al O25 124.4(3) . 4 ?
 O25 Al O22 95.0(2) . . ?
 O25 Al O22 94.9(2) 4 . ?
 O22 Al Al 131.83(19) . 4 ?
 O22 Al O24 174.0(4) . . ?
 O23 Al Al 95.98(18) . 4 ?
 O23 Al O24 85.3(4) . . ?
 O23 Al O25 116.1(3) . 4 ?
 O23 Al O25 115.3(3) . . ?
 O23 Al O22 100.7(3) . . ?
 O19 Al1 O25 109.4(3) . . ?
 O19 Al1 O26 109.9(3) . . ?
 O25 Al1 O26 109.7(3) . . ?
 O20 Al1 O19 112.0(3) . . ?
 O20 Al1 O25 108.7(3) . . ?
 O20 Al1 O26 107.1(3) . . ?
 Al4 Al2 Pb2 65.82(7) 4 4 ?
 O11 Al2 Pb2 41.80(15) 4 4 ?
 O11 Al2 Al4 42.95(17) 4 4 ?
 O19 Al2 Pb2 101.35(19) 4 4 ?
 O19 Al2 Al4 39.75(18) 4 4 ?
 O19 Al2 O11 81.8(2) 4 4 ?
 O19 Al2 O22 94.4(3) 4 . ?
 O22 Al2 Pb2 145.47(18) . 4 ?
 O22 Al2 Al4 134.04(19) . 4 ?
 O22 Al2 O11 172.7(2) . 4 ?
 O21 Al2 Pb2 46.9(2) . 4 ?
 O21 Al2 Al4 100.9(2) . 4 ?
 O21 Al2 O11 88.7(3) . 4 ?
 O21 Al2 O19 117.1(3) . 4 ?
 O21 Al2 O22 98.6(3) . . ?
 O21 Al2 O20 118.1(3) . . ?
 O20 Al2 Pb2 102.69(19) . 4 ?
 O20 Al2 Al4 111.8(2) . 4 ?
 O20 Al2 O11 82.5(2) . 4 ?
 O20 Al2 O19 121.9(3) . 4 ?
 O20 Al2 O22 94.4(3) . . ?
 O19 Al4 O11 80.7(2) . . ?
 O19 Al4 O10 137.9(3) . . ?
 O13 Al4 O11 169.5(3) . . ?
 O13 Al4 O19 97.2(3) . . ?
 O13 Al4 O10 83.2(3) . . ?
 O10 Al4 O11 91.4(3) . . ?
 O12 Al4 O11 86.5(2) . . ?
 O12 Al4 O19 110.7(3) . . ?
 O12 Al4 O13 103.7(3) . . ?
 O12 Al4 O10 110.0(3) . . ?
 Al5 Al00 Al2 156.35(12) 3 3 ?
 O11 Al00 Al2 43.19(17) . 3 ?
 O11 Al00 Al5 131.57(19) . 3 ?
 O6 Al00 Al2 125.7(2) . 3 ?
 O6 Al00 Al5 40.81(17) . 3 ?
 O6 Al00 O11 90.8(2) . . ?
 O13 Al00 Al2 136.0(2) 3 3 ?
 O13 Al00 Al5 43.1(2) 3 3 ?
 O13 Al00 O11 169.1(3) 3 . ?
 O13 Al00 O6 83.1(3) 3 . ?
 O13 Al00 O20 97.0(3) 3 3 ?
 O20 Al00 Al2 39.02(17) 3 3 ?
 O20 Al00 Al5 130.1(2) 3 3 ?
 O20 Al00 O11 81.2(2) 3 . ?
 O20 Al00 O6 136.0(3) 3 . ?
 O5 Al00 Al2 94.5(2) . 3 ?
 O5 Al00 Al5 108.6(2) . 3 ?
 O5 Al00 O11 86.1(3) . . ?
 O5 Al00 O6 112.2(3) . . ?
 O5 Al00 O13 104.6(3) . 3 ?
 O5 Al00 O20 110.3(3) . 3 ?
 O6 Al3 O7 109.3(3) . . ?
 O6 Al3 O3 107.6(3) . . ?
 O7 Al3 O3 104.3(3) . . ?
 O10 Al3 O6 112.9(3) . . ?
 O10 Al3 O7 109.6(3) . . ?
 O10 Al3 O3 112.8(3) . . ?
 O6 Al5 O13 82.6(3) 4 . ?
 O6 Al5 O16 116.9(3) 4 . ?
 O6 Al5 O14 93.9(3) 4 . ?
 O16 Al5 O13 94.6(3) . . ?
 O16 Al5 O14 93.3(3) . . ?
 O10 Al5 O6 121.5(3) . 4 ?
 O10 Al5 O13 82.8(3) . . ?
 O10 Al5 O16 120.5(3) . . ?
 O10 Al5 O14 93.1(3) . . ?
 O14 Al5 O13 172.1(3) . . ?
 O7 Al6 O9 82.4(3) 3 . ?
 O7 Al6 O9 82.4(3) . . ?
 O7 Al6 O7 121.4(4) . 3 ?
 O7 Al6 O14 95.2(3) . 3 ?
 O7 Al6 O14 94.3(3) 3 3 ?
 O14 Al6 O9 174.0(4) 3 . ?
 O8 Al6 O9 85.4(4) . . ?
 O8 Al6 O7 117.2(3) . . ?
 O8 Al6 O7 117.5(3) . 3 ?
 O8 Al6 O14 100.5(3) . 3 ?
 O18 S2 O17 120.4(5) . . ?
 O18 S2 C28 107.1(4) . . ?
 O18 S2 N2 108.1(7) . . ?
 O17 S2 C28 108.5(5) . . ?
 O17 S2 N2 106.8(8) . . ?
 N2 S2 C28 105.0(6) . . ?
 O28 S3 O29 121.1(6) . . ?
 O28 S3 C48 107.8(5) . . ?
 O28 S3 N3 107.2(8) . . ?
 O29 S3 C48 107.1(5) . . ?
 O29 S3 N3 107.8(7) . . ?
 N3 S3 C48 104.9(5) . . ?
 Al2 O11 Pb2 103.6(2) 3 . ?
 Al2 O11 Al4 94.3(2) 3 . ?
 Al4 O11 Pb2 105.8(2) . . ?
 Al00 O11 Pb2 106.5(2) . . ?
 Al00 O11 Al2 93.8(2) . 3 ?
 Al00 O11 Al4 143.7(3) . . ?
 Al O24 Pb3 102.7(3) 4 . ?
 Al O24 Pb3 102.7(3) 3 . ?
 Al O24 Pb3 102.7(3) 2 . ?
 Al O24 Pb3 102.7(3) . . ?
 Al O24 Al 87.24(13) . 3 ?
 Al O24 Al 87.24(13) 4 . ?
 Al O24 Al 87.24(13) 4 2 ?
 Al O24 Al 154.6(6) 4 3 ?
 Al O24 Al 87.24(13) 2 3 ?
 Al O24 Al 154.6(6) 2 . ?
 Al1 O19 Al2 128.9(3) . 3 ?
 Al1 O19 Al4 129.6(3) . . ?
 Al2 O19 Al4 101.4(3) 3 . ?
 Al O25 Al 103.9(3) . 3 ?
 Al1 O25 Al 127.7(3) . 3 ?
 Al1 O25 Al 128.1(3) . . ?
 C44 O26 Al1 129.4(5) . . ?
 Al3 O6 Al00 133.8(3) . . ?
 Al3 O6 Al5 128.9(4) . 3 ?
 Al5 O6 Al00 97.3(3) 3 . ?
 Al O22 Al2 128.3(3) . . ?
 Al O22 H22 112.0 . . ?
 Al2 O22 H22 106.9 . . ?
 Al6 O9 Pb1 103.1(3) . . ?
 Al6 O9 Pb1 103.1(3) 2 . ?
 Al6 O9 Pb1 103.1(3) 4 . ?
 Al6 O9 Pb1 103.1(3) 3 . ?
 Al6 O9 Al6 153.9(7) 3 4 ?
 Al6 O9 Al6 87.07(14) . 4 ?
 Al6 O9 Al6 153.9(7) 2 . ?
 Al6 O9 Al6 87.07(14) 2 3 ?
 Al6 O9 Al6 87.07(14) . 3 ?
 Al6 O9 Al6 87.07(14) 2 4 ?
 Al4 O13 Al5 95.4(3) . . ?
 Al00 O13 Al4 139.4(3) 4 . ?
 Al00 O13 Al5 95.4(3) 4 . ?
 C24 O16 Al5 132.9(6) . . ?
 Al2 O21 Pb2 100.8(3) . 4 ?
 C39 O21 Pb2 126.7(5) . 4 ?
 C39 O21 Al2 131.2(6) . . ?
 Al3 O7 Al6 127.8(4) . . ?
 Al3 O7 Al6 128.3(3) . 4 ?
 Al6 O7 Al6 103.0(3) . 4 ?
 Al O23 Pb3 105.1(2) . . ?
 C42 O23 Pb3 125.5(6) . . ?
 C42 O23 Al 127.9(6) . . ?
 Al1 O20 Al2 129.8(3) . . ?
 Al1 O20 Al00 129.7(3) . 4 ?
 Al2 O20 Al00 100.5(3) . 4 ?
 Al00 O5 Pb2 102.1(3) . . ?
 C19 O5 Pb2 129.7(5) . . ?
 C19 O5 Al00 127.5(6) . . ?
 Al3 O10 Al4 133.0(3) . . ?
 Al3 O10 Al5 129.4(3) . . ?
 Al5 O10 Al4 97.5(3) . . ?
 Al5 O14 H14 91.5 . . ?
 Al6 O14 Al5 130.5(3) 4 . ?
 Al6 O14 H14 137.7 4 . ?
 Al4 O12 Pb2 101.7(2) . . ?
 C22 O12 Pb2 130.4(5) . . ?
 C22 O12 Al4 127.9(6) . . ?
 C14 O3 Al3 124.9(6) . . ?
 Al6 O8 Pb1 104.8(3) . . ?
 C15 O8 Pb1 126.1(7) . . ?
 C15 O8 Al6 127.9(7) . . ?
 C14 O4 Pb2 158.2(7) . . ?
 O26 C44 C45 115.8(7) . . ?
 O27 C44 O26 123.7(8) . . ?
 O27 C44 C45 120.4(8) . . ?
 O21 C39 H39 108.8 . . ?
 O21 C39 C40 110.9(9) . . ?
 O21 C39 C38 109.8(10) . . ?
 C40 C39 H39 108.8 . . ?
 C38 C39 H39 108.8 . . ?
 C38 C39 C40 109.8(10) . . ?
 C29 C30 H30 120.0 . . ?
 C29 C30 C25 120.0 . . ?
 C25 C30 H30 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C30 C29 C28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C29 C28 S2 120.5(4) . . ?
 C29 C28 C27 120.0 . . ?
 C27 C28 S2 119.4(4) . . ?
 C28 C27 H27 120.0 . . ?
 C26 C27 C28 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C25 C26 C27 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C30 C25 C24 121.3(6) . . ?
 C26 C25 C30 120.0 . . ?
 C26 C25 C24 118.6(6) . . ?
 O3 C14 C11 112.1(10) . . ?
 O4 C14 O3 124.7(9) . . ?
 O4 C14 C11 123.1(10) . . ?
 O23 C42 H42 108.0 . . ?
 O23 C42 C41 109.7(8) . . ?
 O23 C42 C43 108.0(9) . . ?
 C41 C42 H42 108.0 . . ?
 C43 C42 H42 108.0 . . ?
 C43 C42 C41 114.9(10) . . ?
 O16 C24 C25 114.9(9) . . ?
 O15 C24 O16 125.3(9) . . ?
 O15 C24 C25 119.8(9) . . ?
 O5 C19 H19 108.3 . . ?
 O5 C19 C20 112.2(10) . . ?
 O5 C19 C18 107.0(9) . . ?
 C20 C19 H19 108.3 . . ?
 C20 C19 C18 112.6(11) . . ?
 C18 C19 H19 108.3 . . ?
 O12 C22 H22A 109.0 . . ?
 O12 C22 C23 109.0(9) . . ?
 O12 C22 C21 106.3(9) . . ?
 C23 C22 H22A 109.0 . . ?
 C23 C22 C21 114.3(12) . . ?
 C21 C22 H22A 109.0 . . ?
 C50 C49 H49 120.0 . . ?
 C50 C49 C48 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C49 C50 C45 120.0 . . ?
 C45 C50 H50 120.0 . . ?
 C50 C45 C44 118.1(5) . . ?
 C46 C45 C44 121.9(5) . . ?
 C46 C45 C50 120.0 . . ?
 C45 C46 H46 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C46 C47 H47 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C49 C48 S3 118.9(4) . . ?
 C47 C48 S3 121.1(4) . . ?
 C47 C48 C49 120.0 . . ?
 C42 C41 H41A 109.5 . . ?
 C42 C41 H41B 109.5 . . ?
 C42 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C34 N2 S2 120.3(16) . . ?
 C34 N2 C31 115.3(19) . . ?
 C31 N2 S2 118.0(13) . . ?
 C12 C11 C14 116.8(8) . . ?
 C12 C11 C10 120.0 . . ?
 C10 C11 C14 123.1(8) . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C12 C13 C8 120.0 . . ?
 C8 C13 H13 120.0 . . ?
 C13 C8 S1 116.9(9) . . ?
 C9 C8 C13 120.0 . . ?
 C9 C8 S1 123.0(9) . . ?
 C8 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C9 C10 C11 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 N4 S1 C8 107.8(7) . . ?
 O2 S1 C8 104.5(9) . . ?
 O2 S1 N4 110.4(11) . . ?
 O1 S1 C8 96.9(8) . . ?
 O1 S1 N4 92.6(10) . . ?
 O1 S1 O2 141.3(11) . . ?
 C5 N4 S1 101.1(16) . . ?
 C5 N4 C4 124(3) . . ?
 C4 N4 S1 125(2) . . ?
 C54 N3 S3 125.7(15) . . ?
 C51 N3 S3 120.3(14) . . ?
 C51 N3 C54 109.5(17) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 O8 C15 H15 107.6 . . ?
 O8 C15 C16 109.3(13) . . ?
 O8 C15 C17 111.0(11) . . ?
 C16 C15 H15 107.6 . . ?
 C16 C15 C17 113.4(12) . . ?
 C17 C15 H15 107.6 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C22 C21 H21A 109.5 . . ?
 C22 C21 H21B 109.5 . . ?
 C22 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C19 C18 H18A 109.5 . . ?
 C19 C18 H18B 109.5 . . ?
 C19 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C39 C38 H38A 109.5 . . ?
 C39 C38 H38B 109.5 . . ?
 C39 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C15 C17 H17A 109.5 . . ?
 C15 C17 H17B 109.5 . . ?
 C15 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C59 N1 C58 121(2) . . ?
 C59 N1 C57 126(3) . . ?
 C58 N1 C57 112(3) . . ?
 N3 C54 H54A 110.0 . . ?
 N3 C54 H54B 110.0 . . ?
 N3 C54 C55 108.2(19) . . ?
 H54A C54 H54B 108.4 . . ?
 C55 C54 H54A 110.0 . . ?
 C55 C54 H54B 110.0 . . ?
 N2 C34 H34A 108.8 . . ?
 N2 C34 H34B 108.8 . . ?
 N2 C34 C35 114(2) . . ?
 H34A C34 H34B 107.7 . . ?
 C35 C34 H34A 108.8 . . ?
 C35 C34 H34B 108.8 . . ?
 H52A C52 H52B 107.2 . . ?
 C51 C52 H52A 108.0 . . ?
 C51 C52 H52B 108.0 . . ?
 C51 C52 C53 117.4(17) . . ?
 C53 C52 H52A 108.0 . . ?
 C53 C52 H52B 108.0 . . ?
 N3 C51 C52 117.9(16) . . ?
 N3 C51 H51A 107.8 . . ?
 N3 C51 H51B 107.8 . . ?
 C52 C51 H51A 107.8 . . ?
 C52 C51 H51B 107.8 . . ?
 H51A C51 H51B 107.2 . . ?
 O30 C59 N1 122(3) . . ?
 O30 C59 H59 118.8 . . ?
 N1 C59 H59 118.8 . . ?
 N1 C58 H58A 108.4 . . ?
 N1 C58 H58B 111.8 . . ?
 N1 C58 H58C 108.3 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C52 C53 H53A 109.5 . . ?
 C52 C53 H53B 109.5 . . ?
 C52 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 N4 C5 H5A 108.8 . . ?
 N4 C5 H5B 108.8 . . ?
 N4 C5 C6 114(2) . . ?
 H5A C5 H5B 107.7 . . ?
 C6 C5 H5A 108.8 . . ?
 C6 C5 H5B 108.8 . . ?
 N4 C4 H4A 97.8 . . ?
 N4 C4 H4B 97.8 . . ?
 N4 C4 C2 155(3) . . ?
 H4A C4 H4B 103.7 . . ?
 C2 C4 H4A 97.8 . . ?
 C2 C4 H4B 97.8 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.4 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 108.3 . . ?
 C2 C1 H1B 109.8 . . ?
 C2 C1 H1C 110.3 . . ?
 C34 C35 H35A 113.3 . . ?
 C34 C35 H35B 113.3 . . ?
 C34 C35 H35C 109.8 . . ?
 C34 C35 H35D 109.8 . . ?
 H35A C35 H35B 110.6 . . ?
 H35C C35 H35D 108.3 . . ?
 C36 C35 C34 92(3) . . ?
 C36 C35 H35A 113.3 . . ?
 C36 C35 H35B 113.3 . . ?
 C37 C35 C34 109(3) . . ?
 C37 C35 H35C 109.8 . . ?
 C37 C35 H35D 109.8 . . ?
 C4 C2 H2AA 106.8 . . ?
 C4 C2 H2AB 106.8 . . ?
 C4 C2 H2BC 108.8 . . ?
 C4 C2 H2BD 108.8 . . ?
 C1 C2 C4 122(4) . . ?
 C1 C2 H2AA 106.8 . . ?
 C1 C2 H2AB 106.8 . . ?
 H2AA C2 H2AB 106.6 . . ?
 H2BC C2 H2BD 107.7 . . ?
 C3 C2 C4 113.7(11) . . ?
 C3 C2 H2BC 108.8 . . ?
 C3 C2 H2BD 108.8 . . ?
 C54 C55 H55A 105.6 . . ?
 C54 C55 H55B 105.6 . . ?
 H55A C55 H55B 106.1 . . ?
 C56 C55 C54 127(3) . . ?
 C56 C55 H55A 105.6 . . ?
 C56 C55 H55B 105.6 . . ?
 N1 C57 H57A 109.4 . . ?
 N1 C57 H57B 110.4 . . ?
 N1 C57 H57C 108.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C5 C6 H6A 109.4 . . ?
 C5 C6 H6B 109.4 . . ?
 H6A C6 H6B 108.0 . . ?
 C7 C6 C5 111.4(10) . . ?
 C7 C6 H6A 109.4 . . ?
 C7 C6 H6B 109.4 . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 C6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C55 C56 H56A 111.2 . . ?
 C55 C56 H56B 110.4 . . ?
 C55 C56 H56C 106.8 . . ?
 H56A C56 H56B 109.4 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C35 C36 H36A 108.7 . . ?
 C35 C36 H36B 110.8 . . ?
 C35 C36 H36C 108.9 . . ?
 H36A C36 H36B 109.4 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 N2 C31 H31A 107.2 . . ?
 N2 C31 H31B 107.2 . . ?
 N2 C31 C32 120.3(18) . . ?
 H31A C31 H31B 106.9 . . ?
 C32 C31 H31A 107.2 . . ?
 C32 C31 H31B 107.2 . . ?
 C31 C32 H32A 107.0 . . ?
 C31 C32 H32B 107.0 . . ?
 H32A C32 H32B 106.7 . . ?
 C33 C32 C31 121(2) . . ?
 C33 C32 H32A 107.0 . . ?
 C33 C32 H32B 107.0 . . ?
 C32 C33 H33A 109.0 . . ?
 C32 C33 H33B 109.9 . . ?
 C32 C33 H33C 109.6 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C2 C3 H3A 110.4 . . ?
 C2 C3 H3B 107.3 . . ?
 C2 C3 H3C 110.7 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.4 . . ?
 H3B C3 H3C 109.4 . . ?
 C35 C37 H37A 96.6 . . ?
 C35 C37 H37B 113.6 . . ?
 C35 C37 H37C 117.4 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 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
 Pb3 O23 C42 C41 96.8(10) . . . . ?
 Pb3 O23 C42 C43 -29.2(11) . . . . ?
 Pb2 Al2 O22 Al 179.19(17) 4 . . . ?
 Pb2 Al2 O21 C39 -167.1(8) 4 . . . ?
 Pb2 Al2 O20 Al1 151.8(3) 4 . . . ?
 Pb2 Al2 O20 Al00 -25.6(2) 4 . . 4 ?
 Pb2 O21 C39 C40 62.4(11) 4 . . . ?
 Pb2 O21 C39 C38 -59.0(12) 4 . . . ?
 Pb2 O5 C19 C20 106.7(10) . . . . ?
 Pb2 O5 C19 C18 -17.3(13) . . . . ?
 Pb2 O12 C22 C23 -65.8(12) . . . . ?
 Pb2 O12 C22 C21 57.9(10) . . . . ?
 Pb2 O4 C14 O3 52(3) . . . . ?
 Pb2 O4 C14 C11 -127.7(16) . . . . ?
 Pb1 O8 C15 C16 33.0(15) . . . . ?
 Pb1 O8 C15 C17 -92.8(12) . . . . ?
 Al Al O25 Al -48.1(3) 4 . . 3 ?
 Al Al O25 Al1 137.9(3) 4 . . . ?
 Al Al O22 Al2 -72.6(4) 4 . . . ?
 Al Al O23 Pb3 44.8(2) 4 . . . ?
 Al Al O23 C42 -148.5(7) 4 . . . ?
 Al O23 C42 C41 -67.4(11) . . . . ?
 Al O23 C42 C43 166.6(7) . . . . ?
 Al1 O26 C44 O27 -10.7(13) . . . . ?
 Al1 O26 C44 C45 170.7(5) . . . . ?
 Al2 Al00 O6 Al3 28.6(5) 3 . . . ?
 Al2 Al00 O6 Al5 -153.38(17) 3 . . 3 ?
 Al2 Al00 O5 Pb2 -46.4(2) 3 . . . ?
 Al2 Al00 O5 C19 143.1(8) 3 . . . ?
 Al2 O21 C39 C40 -133.5(9) . . . . ?
 Al2 O21 C39 C38 105.1(11) . . . . ?
 Al4 Al2 O22 Al 65.6(4) 4 . . . ?
 Al4 Al2 O21 Pb2 -41.2(2) 4 . . 4 ?
 Al4 Al2 O21 C39 151.7(7) 4 . . . ?
 Al4 Al2 O20 Al1 -139.4(3) 4 . . . ?
 Al4 Al2 O20 Al00 43.2(3) 4 . . 4 ?
 Al4 O12 C22 C23 113.9(10) . . . . ?
 Al4 O12 C22 C21 -122.4(8) . . . . ?
 Al00 O5 C19 C20 -85.5(11) . . . . ?
 Al00 O5 C19 C18 150.6(8) . . . . ?
 Al3 O3 C14 O4 -29.4(14) . . . . ?
 Al3 O3 C14 C11 150.7(6) . . . . ?
 Al5 Al00 O6 Al3 -178.1(6) 3 . . . ?
 Al5 Al00 O5 Pb2 128.72(18) 3 . . . ?
 Al5 Al00 O5 C19 -41.8(8) 3 . . . ?
 Al5 O16 C24 O15 -10.2(18) . . . . ?
 Al5 O16 C24 C25 168.1(6) . . . . ?
 Al6 O8 C15 C16 -161.5(10) . . . . ?
 Al6 O8 C15 C17 72.7(14) . . . . ?
 S2 C28 C27 C26 -177.3(6) . . . . ?
 S2 N2 C34 C35 -124(2) . . . . ?
 S2 N2 C31 C32 105(2) . . . . ?
 S3 N3 C54 C55 -116(2) . . . . ?
 S3 N3 C51 C52 102(2) . . . . ?
 O11 Al2 O21 Pb2 0.2(2) 4 . . 4 ?
 O11 Al2 O21 C39 -166.9(7) 4 . . . ?
 O11 Al2 O20 Al1 -171.4(4) 4 . . . ?
 O11 Al2 O20 Al00 11.2(2) 4 . . 4 ?
 O11 Al4 O19 Al1 -171.2(4) . . . . ?
 O11 Al4 O19 Al2 10.6(2) . . . 3 ?
 O11 Al4 O13 Al00 37.5(19) . . . 4 ?
 O11 Al4 O13 Al5 -67.3(16) . . . . ?
 O11 Al4 O10 Al3 2.0(5) . . . . ?
 O11 Al4 O10 Al5 179.2(3) . . . . ?
 O11 Al4 O12 Pb2 3.2(2) . . . . ?
 O11 Al4 O12 C22 -176.6(7) . . . . ?
 O11 Al00 O6 Al3 1.2(5) . . . . ?
 O11 Al00 O6 Al5 179.2(3) . . . 3 ?
 O11 Al00 O5 Pb2 -4.0(2) . . . . ?
 O11 Al00 O5 C19 -174.5(8) . . . . ?
 O24 Al O25 Al -17.0(3) . . . 3 ?
 O24 Al O25 Al1 169.0(4) . . . . ?
 O24 Al O23 Pb3 -0.42(17) . . . . ?
 O24 Al O23 C42 166.3(7) . . . . ?
 O19 Al1 O25 Al -154.9(3) . . . . ?
 O19 Al1 O25 Al 32.4(4) . . . 3 ?
 O19 Al1 O26 C44 -56.4(8) . . . . ?
 O19 Al1 O20 Al2 155.9(4) . . . . ?
 O19 Al1 O20 Al00 -27.4(5) . . . 4 ?
 O19 Al2 O22 Al 61.7(4) 4 . . . ?
 O19 Al2 O21 Pb2 -79.9(3) 4 . . 4 ?
 O19 Al2 O21 C39 113.0(7) 4 . . . ?
 O19 Al2 O20 Al1 -96.0(4) 4 . . . ?
 O19 Al2 O20 Al00 86.6(3) 4 . . 4 ?
 O19 Al4 O13 Al00 -40.6(6) . . . 4 ?
 O19 Al4 O13 Al5 -145.4(2) . . . . ?
 O19 Al4 O10 Al3 -75.7(6) . . . . ?
 O19 Al4 O10 Al5 101.5(4) . . . . ?
 O19 Al4 O12 Pb2 81.9(3) . . . . ?
 O19 Al4 O12 C22 -97.8(7) . . . . ?
 O25 Al O25 Al -92.0(4) 4 . . 3 ?
 O25 Al O25 Al1 93.9(4) 4 . . . ?
 O25 Al O22 Al2 -63.0(4) 4 . . . ?
 O25 Al O22 Al2 62.2(4) . . . . ?
 O25 Al O23 Pb3 -79.7(3) . . . . ?
 O25 Al O23 Pb3 78.5(3) 4 . . . ?
 O25 Al O23 C42 87.0(7) . . . . ?
 O25 Al O23 C42 -114.8(7) 4 . . . ?
 O25 Al1 O19 Al2 -34.6(5) . . . 3 ?
 O25 Al1 O19 Al4 147.6(4) . . . . ?
 O25 Al1 O26 C44 64.0(7) . . . . ?
 O25 Al1 O20 Al2 34.8(5) . . . . ?
 O25 Al1 O20 Al00 -148.5(4) . . . 4 ?
 O26 Al1 O19 Al2 85.9(4) . . . 3 ?
 O26 Al1 O19 Al4 -91.8(4) . . . . ?
 O26 Al1 O25 Al -88.2(4) . . . 3 ?
 O26 Al1 O25 Al 84.5(4) . . . . ?
 O26 Al1 O20 Al2 -83.6(4) . . . . ?
 O26 Al1 O20 Al00 93.1(4) . . . 4 ?
 O26 C44 C45 C50 -172.9(6) . . . . ?
 O26 C44 C45 C46 7.8(10) . . . . ?
 O6 Al00 O5 Pb2 85.2(3) . . . . ?
 O6 Al00 O5 C19 -85.3(8) . . . . ?
 O6 Al3 O7 Al6 -35.1(5) . . . . ?
 O6 Al3 O7 Al6 157.8(4) . . . 4 ?
 O6 Al3 O10 Al4 21.6(5) . . . . ?
 O6 Al3 O10 Al5 -154.8(4) . . . . ?
 O6 Al3 O3 C14 -51.2(8) . . . . ?
 O6 Al5 O13 Al4 131.2(3) 4 . . . ?
 O6 Al5 O13 Al00 -9.6(2) 4 . . 4 ?
 O6 Al5 O16 C24 -93.5(10) 4 . . . ?
 O6 Al5 O10 Al4 -84.7(4) 4 . . . ?
 O6 Al5 O10 Al3 92.7(5) 4 . . . ?
 O6 Al5 O14 Al6 -59.4(5) 4 . . 4 ?
 O22 Al O25 Al 168.5(2) . . . 3 ?
 O22 Al O25 Al1 -5.5(4) . . . . ?
 O22 Al O23 Pb3 179.4(2) . . . . ?
 O22 Al O23 C42 -13.9(7) . . . . ?
 O22 Al2 O21 Pb2 -179.4(2) . . . 4 ?
 O22 Al2 O21 C39 13.5(8) . . . . ?
 O22 Al2 O20 Al1 2.0(4) . . . . ?
 O22 Al2 O20 Al00 -175.4(2) . . . 4 ?
 O9 Al6 O7 Al3 172.1(5) . . . . ?
 O9 Al6 O7 Al6 -18.3(4) . . . 4 ?
 O9 Al6 O8 Pb1 -0.1(2) . . . . ?
 O9 Al6 O8 C15 -168.0(9) . . . . ?
 O13 Al4 O19 Al1 -1.5(4) . . . . ?
 O13 Al4 O19 Al2 -179.7(3) . . . 3 ?
 O13 Al4 O10 Al3 -169.0(5) . . . . ?
 O13 Al4 O10 Al5 8.2(3) . . . . ?
 O13 Al4 O12 Pb2 -174.7(2) . . . . ?
 O13 Al4 O12 C22 5.5(8) . . . . ?
 O13 Al00 O6 Al3 172.1(5) 3 . . . ?
 O13 Al00 O6 Al5 -9.8(3) 3 . . 3 ?
 O13 Al00 O5 Pb2 173.6(3) 3 . . . ?
 O13 Al00 O5 C19 3.1(8) 3 . . . ?
 O13 Al5 O16 C24 -177.6(9) . . . . ?
 O13 Al5 O10 Al4 -7.9(2) . . . . ?
 O13 Al5 O10 Al3 169.4(4) . . . . ?
 O16 Al5 O13 Al4 -112.2(3) . . . . ?
 O16 Al5 O13 Al00 107.0(3) . . . 4 ?
 O16 Al5 O10 Al4 83.1(4) . . . . ?
 O16 Al5 O10 Al3 -99.5(5) . . . . ?
 O16 Al5 O14 Al6 -176.7(5) . . . 4 ?
 O21 Al2 O22 Al 180.0(3) . . . . ?
 O21 Al2 O20 Al1 104.2(4) . . . . ?
 O21 Al2 O20 Al00 -73.2(4) . . . 4 ?
 O7 Al3 O6 Al00 -146.2(4) . . . . ?
 O7 Al3 O6 Al5 36.2(5) . . . 3 ?
 O7 Al3 O10 Al4 143.6(4) . . . . ?
 O7 Al3 O10 Al5 -32.7(5) . . . . ?
 O7 Al3 O3 C14 -167.2(7) . . . . ?
 O7 Al6 O7 Al3 95.8(5) 3 . . . ?
 O7 Al6 O7 Al6 -94.6(4) 3 . . 4 ?
 O7 Al6 O8 Pb1 78.8(4) 3 . . . ?
 O7 Al6 O8 Pb1 -79.2(4) . . . . ?
 O7 Al6 O8 C15 112.9(9) . . . . ?
 O7 Al6 O8 C15 -89.1(9) 3 . . . ?
 O23 Al O25 Al 64.2(3) . . . 3 ?
 O23 Al O25 Al1 -109.9(4) . . . . ?
 O23 Al O22 Al2 179.2(3) . . . . ?
 O20 Al1 O19 Al2 -155.2(3) . . . 3 ?
 O20 Al1 O19 Al4 27.0(5) . . . . ?
 O20 Al1 O25 Al 155.0(3) . . . 3 ?
 O20 Al1 O25 Al -32.3(4) . . . . ?
 O20 Al1 O26 C44 -178.2(7) . . . . ?
 O20 Al2 O22 Al -60.8(4) . . . . ?
 O20 Al2 O21 Pb2 80.9(3) . . . 4 ?
 O20 Al2 O21 C39 -86.2(8) . . . . ?
 O20 Al00 O6 Al3 79.2(6) 3 . . . ?
 O20 Al00 O6 Al5 -102.7(4) 3 . . 3 ?
 O20 Al00 O5 Pb2 -83.1(3) 3 . . . ?
 O20 Al00 O5 C19 106.4(8) 3 . . . ?
 O5 Al00 O6 Al3 -84.9(5) . . . . ?
 O5 Al00 O6 Al5 93.2(3) . . . 3 ?
 O10 Al4 O19 Al1 -89.4(5) . . . . ?
 O10 Al4 O19 Al2 92.4(4) . . . 3 ?
 O10 Al4 O13 Al00 97.0(6) . . . 4 ?
 O10 Al4 O13 Al5 -7.8(2) . . . . ?
 O10 Al4 O12 Pb2 -87.0(3) . . . . ?
 O10 Al4 O12 C22 93.2(7) . . . . ?
 O10 Al3 O6 Al00 -24.0(5) . . . . ?
 O10 Al3 O6 Al5 158.5(4) . . . 3 ?
 O10 Al3 O7 Al6 33.6(5) . . . 4 ?
 O10 Al3 O7 Al6 -159.3(4) . . . . ?
 O10 Al3 O3 C14 74.0(8) . . . . ?
 O10 Al5 O13 Al4 8.0(3) . . . . ?
 O10 Al5 O13 Al00 -132.8(3) . . . 4 ?
 O10 Al5 O16 C24 98.1(10) . . . . ?
 O10 Al5 O14 Al6 62.4(5) . . . 4 ?
 O27 C44 C45 C50 8.5(11) . . . . ?
 O27 C44 C45 C46 -170.8(7) . . . . ?
 O14 Al5 O16 C24 2.6(10) . . . . ?
 O14 Al5 O10 Al4 178.8(3) . . . . ?
 O14 Al5 O10 Al3 -3.9(4) . . . . ?
 O14 Al6 O7 Al3 -2.4(4) 3 . . . ?
 O14 Al6 O7 Al6 167.2(3) 3 . . 4 ?
 O14 Al6 O8 Pb1 179.3(3) 3 . . . ?
 O14 Al6 O8 C15 11.4(9) 3 . . . ?
 O12 Al4 O19 Al1 106.2(4) . . . . ?
 O12 Al4 O19 Al2 -72.1(3) . . . 3 ?
 O12 Al4 O13 Al00 -154.0(5) . . . 4 ?
 O12 Al4 O13 Al5 101.2(3) . . . . ?
 O12 Al4 O10 Al3 88.8(5) . . . . ?
 O12 Al4 O10 Al5 -94.0(3) . . . . ?
 O3 Al3 O6 Al00 101.1(5) . . . . ?
 O3 Al3 O6 Al5 -76.4(5) . . . 3 ?
 O3 Al3 O7 Al6 -87.4(5) . . . 4 ?
 O3 Al3 O7 Al6 79.6(5) . . . . ?
 O3 Al3 O10 Al4 -100.7(5) . . . . ?
 O3 Al3 O10 Al5 83.0(5) . . . . ?
 O3 C14 C11 C12 175.9(7) . . . . ?
 O3 C14 C11 C10 -6.3(11) . . . . ?
 O8 Al6 O7 Al3 -107.0(5) . . . . ?
 O8 Al6 O7 Al6 62.6(4) . . . 4 ?
 O4 C14 C11 C12 -3.9(13) . . . . ?
 O4 C14 C11 C10 173.9(8) . . . . ?
 O18 S2 C28 C29 20.1(6) . . . . ?
 O18 S2 C28 C27 -162.6(5) . . . . ?
 O18 S2 N2 C34 169.3(15) . . . . ?
 O18 S2 N2 C31 -40.2(15) . . . . ?
 C44 C45 C46 C47 179.3(8) . . . . ?
 O28 S3 C48 C49 154.7(7) . . . . ?
 O28 S3 C48 C47 -27.6(8) . . . . ?
 O28 S3 N3 C54 28.2(16) . . . . ?
 O28 S3 N3 C51 -178.3(11) . . . . ?
 O29 S3 C48 C49 23.0(7) . . . . ?
 O29 S3 C48 C47 -159.3(6) . . . . ?
 O29 S3 N3 C54 160.0(15) . . . . ?
 O29 S3 N3 C51 -46.5(12) . . . . ?
 O17 S2 C28 C29 151.5(6) . . . . ?
 O17 S2 C28 C27 -31.2(6) . . . . ?
 O17 S2 N2 C34 38.4(17) . . . . ?
 O17 S2 N2 C31 -171.1(13) . . . . ?
 C30 C29 C28 S2 177.3(6) . . . . ?
 C30 C29 C28 C27 0.0 . . . . ?
 C30 C25 C24 O16 14.9(12) . . . . ?
 C30 C25 C24 O15 -166.7(9) . . . . ?
 C29 C30 C25 C26 0.0 . . . . ?
 C29 C30 C25 C24 -176.6(8) . . . . ?
 C29 C28 C27 C26 0.0 . . . . ?
 C28 S2 N2 C34 -76.7(17) . . . . ?
 C28 S2 N2 C31 73.8(14) . . . . ?
 C28 C27 C26 C25 0.0 . . . . ?
 C27 C26 C25 C30 0.0 . . . . ?
 C27 C26 C25 C24 176.7(8) . . . . ?
 C26 C25 C24 O16 -161.8(7) . . . . ?
 C26 C25 C24 O15 16.6(14) . . . . ?
 C25 C30 C29 C28 0.0 . . . . ?
 C14 C11 C12 C13 177.9(8) . . . . ?
 C14 C11 C10 C9 -177.7(9) . . . . ?
 C49 C50 C45 C44 -179.3(7) . . . . ?
 C49 C50 C45 C46 0.0 . . . . ?
 C50 C49 C48 S3 177.6(6) . . . . ?
 C50 C49 C48 C47 0.0 . . . . ?
 C50 C45 C46 C47 0.0 . . . . ?
 C45 C46 C47 C48 0.0 . . . . ?
 C46 C47 C48 S3 -177.6(6) . . . . ?
 C46 C47 C48 C49 0.0 . . . . ?
 C48 S3 N3 C54 -86.2(15) . . . . ?
 C48 S3 N3 C51 67.4(13) . . . . ?
 C48 C49 C50 C45 0.0 . . . . ?
 N2 S2 C28 C29 -94.6(7) . . . . ?
 N2 S2 C28 C27 82.7(7) . . . . ?
 N2 C34 C35 C36 83(3) . . . . ?
 N2 C34 C35 C37 176(3) . . . . ?
 N2 C31 C32 C33 -177(2) . . . . ?
 C11 C12 C13 C8 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C13 C8 C9 0.0 . . . . ?
 C12 C13 C8 S1 177.9(8) . . . . ?
 C13 C8 C9 C10 0.0 . . . . ?
 C13 C8 S1 N4 -102.5(9) . . . . ?
 C13 C8 S1 O2 15.0(10) . . . . ?
 C13 C8 S1 O1 162.5(8) . . . . ?
 C8 C9 C10 C11 0.0 . . . . ?
 C8 S1 N4 C5 78.2(16) . . . . ?
 C8 S1 N4 C4 -69(2) . . . . ?
 C9 C8 S1 N4 75.3(10) . . . . ?
 C9 C8 S1 O2 -167.2(8) . . . . ?
 C9 C8 S1 O1 -19.7(10) . . . . ?
 C10 C11 C12 C13 0.0 . . . . ?
 S1 C8 C9 C10 -177.8(8) . . . . ?
 S1 N4 C5 C6 113(2) . . . . ?
 S1 N4 C4 C2 -138(9) . . . . ?
 N4 C5 C6 C7 163(3) . . . . ?
 N4 C4 C2 C1 -139(8) . . . . ?
 N4 C4 C2 C3 34(12) . . . . ?
 N3 S3 C48 C49 -91.3(8) . . . . ?
 N3 S3 C48 C47 86.3(8) . . . . ?
 N3 C54 C55 C56 165(3) . . . . ?
 C54 N3 C51 C52 -101(2) . . . . ?
 C34 N2 C31 C32 -103(2) . . . . ?
 C51 N3 C54 C55 89(2) . . . . ?
 C58 N1 C59 O30 169(3) . . . . ?
 O2 S1 N4 C5 -35.4(17) . . . . ?
 O2 S1 N4 C4 178(2) . . . . ?
 C53 C52 C51 N3 -167(2) . . . . ?
 C5 N4 C4 C2 82(10) . . . . ?
 C4 N4 C5 C6 -100(3) . . . . ?
 C57 N1 C59 O30 -24(4) . . . . ?
 C31 N2 C34 C35 84(3) . . . . ?
 O1 S1 N4 C5 176.3(15) . . . . ?
 O1 S1 N4 C4 29(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.250 0.250 0.890 649.4 98.3 ?
 2 -0.250 0.750 0.110 649.4 100.5 ?
 3 0.094 0.811 0.699 21.5 0.5 ?
 4 0.250 0.750 1.000 128.8 15.9 ?
 5 0.189 0.594 0.301 21.5 0.7 ?
 6 0.250 0.250 0.393 85.4 23.8 ?
 7 0.250 0.750 0.500 15.4 0.0 ?
 8 0.311 0.906 0.301 21.5 0.6 ?
 9 0.406 0.689 0.699 21.5 0.8 ?
 10 0.594 0.311 0.301 21.5 0.5 ?
 11 0.750 0.250 0.000 128.8 15.9 ?
 12 0.689 0.094 0.699 21.5 0.7 ?
 13 0.750 0.750 0.607 85.4 23.7 ?
 14 0.750 0.250 0.500 15.4 0.0 ?
 15 0.811 0.406 0.699 21.5 0.6 ?
 16 0.906 0.189 0.301 21.5 0.8 ?

_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  1.871
_oxdiff_exptl_absorpt_empirical_full_min  0.673
# start Validation Reply Form
_vrf_PLAT973_SAlOC-1@G3
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb3       3.55 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@G3
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors of         C4 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@G3
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of         N4 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_PLAT971_SAlOC-1@G3
;
PROBLEM:  Check Calcd Resid. Dens.  0.73Ang From Pb2             3.20 eA-3
RESPONSE: These alerts are generated because of residual density peaks 
near the heaviest atoms in the structure, due to fourier termination ripples. 
After inspection, the residual electron density peak does not make chemical 
sense and will not affect the correct identification of the structure.
;
# end Validation Reply Form
