data_SAlOC-1@G7
_audit_creation_date               2024-08-02
_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 H364 Al32 N12 O110 Pb6 S12, 4(C7 H6 Cl2)'
_chemical_formula_sum              'C244 H388 Al32 Cl8 N12 O110 Pb6 S12'
_chemical_formula_weight           8024.46
_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'
 'Cl' 'Cl' 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb' 'Pb' -4.2646 7.1982
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     30.0205(4)
_cell_length_b                     30.0205(4)
_cell_length_c                     19.1946(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17298.8(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      18768
_cell_measurement_temperature      99.99(10)
_cell_measurement_theta_max        59.7210
_cell_measurement_theta_min        2.3830
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      5.657
_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      1.541
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         sphere
_exptl_crystal_F_000               8104
_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    0.0535
_diffrn_reflns_av_unetI/netI       0.0478
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.965
_diffrn_reflns_limit_h_max         35
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         36
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              58348
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.965
_diffrn_reflns_theta_full          53.543
_diffrn_reflns_theta_max           60.142
_diffrn_reflns_theta_min           2.375
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     91.00 116.00   0.50    0.85    --   75.78  85.00-160.00   50
  2  ω     -3.00  61.00   0.50    0.85    --   75.78 -38.00 -30.00  128
  3  ω     16.00 108.00   0.50    0.85    --   75.78-118.00   2.00  184
  4  ω     -8.00  30.00   0.50    0.15    --   -1.41 -99.00  30.00   76
  5  ω     -7.00  28.00   0.50    0.15    --   -1.41 -99.00-150.00   70
  6  ω     36.00  61.00   0.50    0.15    --   -1.41  57.00-150.00   50
  7  ω    -93.00 -55.00   0.50    0.85    --  -78.59 -38.00-180.00   76
  8  ω   -150.00-123.00   0.50    0.85    --  -78.59 -38.00-180.00   54
  9  ω   -145.00 -79.00   0.50    0.85    --  -78.59-125.00 -30.00  132
;
_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        -0.0304600000
_diffrn_orient_matrix_UB_12        -0.0112187000
_diffrn_orient_matrix_UB_13        0.0478240000
_diffrn_orient_matrix_UB_21        0.0252910000
_diffrn_orient_matrix_UB_22        0.0183326000
_diffrn_orient_matrix_UB_23        0.0498836000
_diffrn_orient_matrix_UB_31        -0.0205460000
_diffrn_orient_matrix_UB_32        0.0390943000
_diffrn_orient_matrix_UB_33        -0.0096168000
_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                  11674
_reflns_number_total               18951
_reflns_odcompleteness_completeness  99.86
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       51.98
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           2.519
_refine_diff_density_min           -0.861
_refine_diff_density_rms           0.169
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.988
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1042
_refine_ls_number_reflns           18951
_refine_ls_number_restraints       535
_refine_ls_R_factor_all            0.1107
_refine_ls_R_factor_gt             0.0755
_refine_ls_restrained_S_all        0.987
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2092
_refine_ls_wR_factor_ref           0.2420
_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
 N1-C37
 1.49 with sigma of 0.02
 C54-C53
 1.5 with sigma of 0.02
 C52-C54
 2.5 with sigma of 0.02
 C40-C41
 1.5 with sigma of 0.02
 C40-C37
 1.5 with sigma of 0.02
 C37-C41
 2.5 with sigma of 0.02
 C68-C67
 1.5 with sigma of 0.02
 C66-C68
 2.5 with sigma of 0.02
 C38-C39
 1.5 with sigma of 0.02
 C35-N1
 2.5 with sigma of 0.02
 C36-C35
 1.5 with sigma of 0.02
 C35-C34
 1.5 with sigma of 0.02
 N1-C34
 1.49 with sigma of 0.02
 C37-C34
 2.5 with sigma of 0.02
 C38-C37
 1.5 with sigma of 0.02
 C39-C37
 2.5 with sigma of 0.02
 C38-N1
 2.5 with sigma of 0.02
 C34-C36
 2.5 with sigma of 0.02
 N2-C52
 1.49 with sigma of 0.02
 C51-C52
 2.5 with sigma of 0.02
 C49-C51
 2.5 with sigma of 0.02
 N2-C51
 1.49 with sigma of 0.02
 C53-N2
 2.5 with sigma of 0.02
 C49-C50
 1.5 with sigma of 0.02
 C50-N2
 2.5 with sigma of 0.02
 C50-C51
 1.5 with sigma of 0.02
 C52-C55
 2.5 with sigma of 0.02
 C53-C52
 1.5 with sigma of 0.02
 C55-C53
 1.5 with sigma of 0.02
 C70-C69
 1.5 with sigma of 0.02
 C69-C66
 1.5 with sigma of 0.02
 C64-C65
 1.5 with sigma of 0.02
 C69-N3
 2.5 with sigma of 0.02
 N3-C64
 2.5 with sigma of 0.02
 C66-C70
 2.5 with sigma of 0.02
 N3-C66
 1.49 with sigma of 0.02
 C66-C65
 2.5 with sigma of 0.02
 N3-C65
 1.49 with sigma of 0.02
 C65-C63
 2.5 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 C9-C8
 1.5 with sigma of 0.02
 C8-C10
 2.5 with sigma of 0.02
 C8-C14
 2.5 with sigma of 0.02
 C1-C7
 2.5 with sigma of 0.02
 C1-C3
 2.5 with sigma of 0.02
 C67-N3
 2.5 with sigma of 0.02
 C67-C66
 1.5 with sigma of 0.02
3. Restrained planarity
 Cl4, C14, C13, C9, Cl3, C12, C10, C8, C11
 with sigma of 0.1
 Cl2, Cl1, C7, C6, C2, C5, C3, C1, C4
 with sigma of 0.1
4. Rigid bond restraints
 C68, C41, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C73, C70, C69, C66, C65, C63, C64, C8, C1, C2, C9, C14, C6, C13, C5, C12, C11,
  C4, C10, C3, C36, C38, C39, C41, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O28, O29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Cl4, Cl2, Cl1, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C6, C5, C4, C3, C2, C14, C13, C12, C11, C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C68 \\sim C41 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C73 \\sim C70 \\sim C69 \\sim C66 \\sim C65 \\sim C63 \\sim C64 \\sim C8 \\sim
C1 \\sim C2 \\sim C9 \\sim C14 \\sim C6 \\sim C13 \\sim C5 \\sim C12 \\sim C11
\\sim C4 \\sim C10 \\sim C3 \\sim C36 \\sim C38 \\sim C39 \\sim C41 \\sim C68:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O28 \\sim O29: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C14 \\sim C13 \\sim C12
\\sim C11 \\sim C10 \\sim C9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C73) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(C67)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C6, C5, C4, C3, C2, C14, C13, C12, C11, C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
7. Others
 Fixed Sof: H66A(0.75) H66B(0.75) H66C(0.25) H66D(0.25) H37A(0.75) H37B(0.75)
 H37C(0.25) H37D(0.25) H53A(0.75) H53B(0.75) H53C(0.25) H53D(0.25) C39(0.75)
 H39A(0.75) H39B(0.75) H39C(0.75) C38(0.75) H38A(0.75) H38B(0.75) C55(0.75)
 H55A(0.75) H55B(0.75) H55C(0.75) C69(0.75) H69A(0.75) H69B(0.75) C70(0.75)
 H70A(0.75) H70B(0.75) H70C(0.75) C14(0.5) C13(0.5) H13(0.5) C12(0.5) H12(0.5)
 C11(0.5) H11(0.5) C10(0.5) C9(0.5) Cl1(0.5) Cl2(0.5) C6(0.5) H6(0.5) C7(0.5)
 C2(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) H5A(0.5) Cl4(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) Cl3(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C67(0.25)
 H67A(0.25) H67B(0.25) C68(0.25) H68A(0.25) H68B(0.25) H68C(0.25) C54(0.25)
 H54A(0.25) H54B(0.25) H54C(0.25) C40(0.25) H40A(0.25) H40B(0.25) C41(0.25)
 H41A(0.25) H41B(0.25) H41C(0.25)
8.a Riding coordinates:
 O5(H5), O19(H19), C35(H35A,H35B), C68(H68A,H68B,H68C), C54(H54A,H54B,H54C),
 C40(H40A,H40B), C41(H41A,H41B,H41C)
8.b Ternary CH refined with riding coordinates:
 C19(H19A), C16(H16), C25(H25), C22(H22), C72(H72)
8.c Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C51(H51A,H51B), C52(H52A,H52B), C50(H50A,H50B), C66(H66A,
 H66B), C66(H66C,H66D), C37(H37A,H37B), C37(H37C,H37D), C53(H53A,H53B),
 C53(H53C,H53D), C38(H38A,H38B), C65(H65A,H65B), C64(H64A,H64B), C69(H69A,H69B),
  C67(H67A,H67B)
8.d Aromatic/amide H refined with riding coordinates:
 C48(H48), C47(H47), C45(H45), C44(H44), C30(H30), C32(H32), C33(H33),
 C29(H29), C59(H59), C58(H58), C62(H62), C61(H61), C13(H13), C12(H12), C11(H11),
  C6(H6), C4(H4), C5(H5A)
8.e Fitted hexagon refined as free rotating group:
 C43(C48,C47,C46,C45,C44), C30(C31,C32,C33,C28,C29), C59(C58,C57,C62,C61,C60),
 C14(C13,C12,C11,C10,C9), C6(C7,C2,C3,C4,C5)
8.f Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C21(H21A,
 H21B,H21C), C49(H49A,H49B,H49C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C63(H63A,H63B,H63C), C55(H55A,H55B,
 H55C), C70(H70A,H70B,H70C), C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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
 Pb1 Pb 0.18529(2) 0.02539(2) 0.62728(2) 0.06850(13) Uani 1 1 d . . . . .
 Pb2 Pb 0.250000 0.250000 0.99085(3) 0.06972(18) Uani 1 4 d S T P . .
 Pb3 Pb 0.250000 0.250000 0.24307(3) 0.0862(2) Uani 1 4 d S T P . .
 Al4 Al 0.31425(7) 0.23195(7) 0.84971(10) 0.0587(4) Uani 1 1 d . . . . .
 Al3 Al 0.30988(7) 0.14288(7) 0.75713(10) 0.0596(5) Uani 1 1 d . . . . .
 Al5 Al 0.36926(7) 0.15325(7) 0.61672(10) 0.0633(5) Uani 1 1 d . . . . .
 Al1 Al 0.21051(7) 0.10985(7) 0.72794(10) 0.0603(5) Uani 1 1 d . . . . .
 Al2 Al 0.26944(7) 0.09761(7) 0.61676(10) 0.0616(5) Uani 1 1 d . . . . .
 Al6 Al 0.36643(8) 0.21672(8) 0.47741(11) 0.0689(5) Uani 1 1 d . . . . .
 Al7 Al 0.37761(7) 0.32041(7) 0.50528(11) 0.0679(5) Uani 1 1 d . . . . .
 S2 S 0.63782(8) 0.40986(8) 0.39392(14) 0.0914(6) Uani 1 1 d . . . . .
 S1 S 0.42548(9) -0.06920(8) 0.98953(15) 0.0982(7) Uani 1 1 d . . . . .
 Al8 Al 0.30789(9) 0.28162(9) 0.38387(11) 0.0743(6) Uani 1 1 d . . . . .
 S3 S 0.5985(2) 0.24896(17) 0.2316(3) 0.1644(17) Uani 1 1 d . U . . .
 O14 O 0.35150(14) 0.16631(15) 0.7063(2) 0.0606(10) Uani 1 1 d . . . . .
 O7 O 0.250000 0.250000 0.8730(4) 0.063(2) Uani 1 4 d S T P . .
 O11 O 0.20682(16) 0.09695(15) 0.6315(2) 0.0643(11) Uani 1 1 d . . . . .
 O4 O 0.33178(15) 0.09882(16) 0.8094(2) 0.0669(12) Uani 1 1 d . . . . .
 O8 O 0.28681(14) 0.18443(15) 0.8123(2) 0.0589(10) Uani 1 1 d . . . . .
 O5 O 0.37024(15) 0.21627(15) 0.8188(2) 0.0622(11) Uani 1 1 d . . . . .
 H5 H 0.385127 0.197747 0.845218 0.075 Uiso 1 1 d R U . . .
 O13 O 0.32823(15) 0.10961(16) 0.6005(3) 0.0653(11) Uani 1 1 d . . . . .
 O23 O 0.43021(17) 0.34548(17) 0.4744(2) 0.0721(12) Uani 1 1 d . . . . .
 O17 O 0.37958(16) 0.26259(16) 0.5277(2) 0.0683(12) Uani 1 1 d . . . . .
 O6 O 0.32266(16) 0.23080(16) 0.9413(2) 0.0659(11) Uani 1 1 d . . . . .
 O9 O 0.26804(15) 0.11982(14) 0.7069(2) 0.0602(10) Uani 1 1 d . . . . .
 O18 O 0.32022(17) 0.22971(17) 0.4237(3) 0.0734(12) Uani 1 1 d . . . . .
 O16 O 0.35501(17) 0.16947(16) 0.5264(2) 0.0699(12) Uani 1 1 d . . . . .
 O3 O 0.38356(19) 0.13542(19) 0.8720(3) 0.0763(13) Uani 1 1 d . . . . .
 O10 O 0.19429(16) 0.05375(15) 0.7457(2) 0.0662(11) Uani 1 1 d . . . . .
 O19 O 0.35760(17) 0.30971(17) 0.4155(3) 0.0745(13) Uani 1 1 d . . . . .
 H19 H 0.380398 0.317426 0.393457 0.089 Uiso 1 1 d R U . . .
 O26 O 0.41091(19) 0.20917(18) 0.4158(3) 0.0798(14) Uani 1 1 d . . . . .
 O15 O 0.42117(17) 0.12370(16) 0.6189(2) 0.0674(12) Uani 1 1 d . . . . .
 O12 O 0.26620(17) 0.03811(16) 0.6161(3) 0.0706(12) Uani 1 1 d . . . . .
 O27 O 0.4631(2) 0.1884(2) 0.4894(3) 0.0901(17) Uani 1 1 d . . . . .
 O20 O 0.250000 0.250000 0.3589(4) 0.075(3) Uani 1 4 d S T P . .
 O21 O 0.3159(2) 0.28629(19) 0.2927(3) 0.0841(15) Uani 1 1 d . . . . .
 O25 O 0.6469(2) 0.4362(2) 0.4547(3) 0.0937(17) Uani 1 1 d . . . . .
 O2 O 0.4112(3) -0.1055(2) 0.9491(4) 0.112(2) Uani 1 1 d . . . . .
 O22 O 0.4316(3) 0.3309(3) 0.3597(3) 0.127(3) Uani 1 1 d . . . . .
 C27 C 0.3649(3) 0.1005(3) 0.8537(4) 0.0705(18) Uani 1 1 d . . . . .
 O1 O 0.4710(3) -0.0648(3) 1.0025(5) 0.144(3) Uani 1 1 d . . . . .
 O24 O 0.6445(2) 0.4290(2) 0.3270(4) 0.108(2) Uani 1 1 d . . . . .
 C56 C 0.4520(3) 0.2023(3) 0.4322(4) 0.079(2) Uani 1 1 d . . . . .
 C19 C 0.3002(3) 0.0056(3) 0.6067(5) 0.081(2) Uani 1 1 d . . . . .
 H19A H 0.327453 0.020046 0.586931 0.098 Uiso 1 1 calc R U . . .
 C16 C 0.1884(3) 0.0281(3) 0.8072(5) 0.083(2) Uani 1 1 d . . . . .
 H16 H 0.194076 0.047630 0.848464 0.100 Uiso 1 1 calc R U . . .
 C42 C 0.4485(3) 0.3451(3) 0.4141(5) 0.087(2) Uani 1 1 d . . . . .
 N1 N 0.3960(4) -0.0697(3) 1.0616(5) 0.133(3) Uani 1 1 d D . . . .
 C43 C 0.49536(14) 0.3628(2) 0.4100(3) 0.081(2) Uani 1 1 d G . . . .
 C48 C 0.51467(16) 0.38552(18) 0.4655(2) 0.079(2) Uani 1 1 d G . . . .
 H48 H 0.498076 0.390597 0.506841 0.095 Uiso 1 1 calc R U . . .
 C47 C 0.55827(17) 0.40077(18) 0.4603(2) 0.080(2) Uani 1 1 d G . . . .
 H47 H 0.571471 0.416262 0.498237 0.096 Uiso 1 1 calc R U . . .
 C46 C 0.58255(14) 0.39334(19) 0.3998(3) 0.083(2) Uani 1 1 d G . . . .
 C45 C 0.56323(18) 0.3707(2) 0.3443(2) 0.091(2) Uani 1 1 d G . . . .
 H45 H 0.579831 0.365591 0.302957 0.109 Uiso 1 1 calc R U . . .
 C44 C 0.51964(18) 0.3554(2) 0.3495(2) 0.100(3) Uani 1 1 d G . . . .
 H44 H 0.506436 0.339926 0.311560 0.120 Uiso 1 1 calc R U . . .
 N2 N 0.6672(3) 0.3658(3) 0.3977(5) 0.105(2) Uani 1 1 d D . . . .
 C26 C 0.3886(3) 0.2714(4) 0.9718(6) 0.109(3) Uani 1 1 d . . . . .
 H26A H 0.369519 0.296086 0.987038 0.164 Uiso 1 1 calc R U . . .
 H26B H 0.397097 0.275966 0.923002 0.164 Uiso 1 1 calc R U . . .
 H26C H 0.415414 0.270439 1.000822 0.164 Uiso 1 1 calc R U . . .
 C30 C 0.36787(19) -0.01917(14) 0.9115(3) 0.091(2) Uani 1 1 d G . . . .
 H30 H 0.350276 -0.045388 0.908234 0.109 Uiso 1 1 calc R U . . .
 C31 C 0.40803(19) -0.02001(14) 0.9475(3) 0.081(2) Uani 1 1 d G . . . .
 C32 C 0.43377(15) 0.01836(18) 0.9523(3) 0.093(3) Uani 1 1 d G . . . .
 H32 H 0.461214 0.017786 0.976920 0.111 Uiso 1 1 calc R U . . .
 C33 C 0.41936(17) 0.05756(15) 0.9210(3) 0.091(3) Uani 1 1 d G . . . .
 H33 H 0.436957 0.083778 0.924292 0.110 Uiso 1 1 calc R U . . .
 C28 C 0.37921(17) 0.05840(14) 0.8850(3) 0.0716(18) Uani 1 1 d G . . . .
 C29 C 0.35346(15) 0.02003(18) 0.8802(3) 0.081(2) Uani 1 1 d G . . . .
 H29 H 0.326017 0.020605 0.855605 0.097 Uiso 1 1 calc R U . . .
 N3 N 0.5965(4) 0.2104(5) 0.1686(5) 0.169(5) Uani 1 1 d D . . . .
 C25 C 0.3637(3) 0.2285(3) 0.9786(4) 0.084(2) Uani 1 1 d . . . . .
 H25 H 0.382230 0.205173 0.955227 0.100 Uiso 1 1 calc R U . . .
 C22 C 0.4283(3) 0.0768(3) 0.6139(5) 0.085(2) Uani 1 1 d . . . . .
 H22 H 0.408376 0.064681 0.576630 0.102 Uiso 1 1 calc R U . . .
 C18 C 0.2840(4) -0.0293(3) 0.5579(6) 0.112(3) Uani 1 1 d . . . . .
 H18A H 0.305086 -0.054198 0.557201 0.168 Uiso 1 1 calc R U . . .
 H18B H 0.281286 -0.016731 0.511028 0.168 Uiso 1 1 calc R U . . .
 H18C H 0.254765 -0.040026 0.573504 0.168 Uiso 1 1 calc R U . . .
 C34 C 0.3638(4) -0.1059(4) 1.0755(6) 0.124(4) Uani 1 1 d D . . . .
 H34A H 0.353653 -0.118868 1.030805 0.149 Uiso 1 1 calc R U . . .
 H34B H 0.337460 -0.093627 1.099912 0.149 Uiso 1 1 calc R U . . .
 C15 C 0.1410(4) 0.0109(3) 0.8112(6) 0.113(3) Uani 1 1 d . . . . .
 H15A H 0.137970 -0.015574 0.781732 0.170 Uiso 1 1 calc R U . . .
 H15B H 0.120452 0.034072 0.794827 0.170 Uiso 1 1 calc R U . . .
 H15C H 0.133831 0.003200 0.859496 0.170 Uiso 1 1 calc R U . . .
 C20 C 0.3111(5) -0.0149(5) 0.6759(6) 0.146(5) Uani 1 1 d . . . . .
 H20A H 0.284624 -0.029845 0.694496 0.219 Uiso 1 1 calc R U . . .
 H20B H 0.320636 0.008447 0.708360 0.219 Uiso 1 1 calc R U . . .
 H20C H 0.335155 -0.036660 0.670170 0.219 Uiso 1 1 calc R U . . .
 O28 O 0.6423(4) 0.2419(5) 0.2716(6) 0.189(5) Uani 1 1 d . U . . .
 C23 C 0.4752(4) 0.0684(4) 0.5936(9) 0.135(5) Uani 1 1 d . . . . .
 H23A H 0.493852 0.067206 0.635540 0.203 Uiso 1 1 calc R U . . .
 H23B H 0.485647 0.092397 0.563192 0.203 Uiso 1 1 calc R U . . .
 H23C H 0.477196 0.039887 0.568853 0.203 Uiso 1 1 calc R U . . .
 C59 C 0.5076(4) 0.2450(2) 0.2705(3) 0.147(6) Uani 1 1 d G . . . .
 H59 H 0.499740 0.258458 0.227390 0.177 Uiso 1 1 calc R U . . .
 C58 C 0.4745(3) 0.2334(3) 0.3179(4) 0.129(4) Uani 1 1 d G . . . .
 H58 H 0.444134 0.238881 0.307145 0.154 Uiso 1 1 calc R U . . .
 C57 C 0.4860(2) 0.2137(2) 0.3809(3) 0.091(3) Uani 1 1 d G . . . .
 C62 C 0.5305(2) 0.2056(3) 0.3966(3) 0.108(3) Uani 1 1 d G . . . .
 H62 H 0.538286 0.192162 0.439669 0.129 Uiso 1 1 calc R U . . .
 C61 C 0.5635(2) 0.2172(3) 0.3492(5) 0.156(6) Uani 1 1 d G . . . .
 H61 H 0.593892 0.211739 0.359914 0.187 Uiso 1 1 calc R U . . .
 C60 C 0.5520(3) 0.2369(3) 0.2862(4) 0.138(5) Uani 1 1 d G . . . .
 C51 C 0.6687(4) 0.3430(4) 0.4649(6) 0.135(5) Uani 1 1 d D . . . .
 H51A H 0.667844 0.310530 0.456409 0.163 Uiso 1 1 calc R U . . .
 H51B H 0.641450 0.350939 0.491262 0.163 Uiso 1 1 calc R U . . .
 C24 C 0.3565(4) 0.2137(5) 1.0485(6) 0.132(4) Uani 1 1 d . . . . .
 H24A H 0.385020 0.204736 1.069211 0.199 Uiso 1 1 calc R U . . .
 H24B H 0.336118 0.188230 1.048348 0.199 Uiso 1 1 calc R U . . .
 H24C H 0.343566 0.237970 1.075986 0.199 Uiso 1 1 calc R U . . .
 C72 C 0.3449(5) 0.3123(5) 0.2538(6) 0.139(5) Uani 1 1 d . . . . .
 H72 H 0.373622 0.312951 0.280206 0.167 Uiso 1 1 calc R U . . .
 C52 C 0.6729(4) 0.3387(4) 0.3342(7) 0.147(5) Uani 1 1 d D . . . .
 H52A H 0.664581 0.356819 0.293137 0.177 Uiso 1 1 calc R U . . .
 H52B H 0.652382 0.312917 0.336313 0.177 Uiso 1 1 calc R U . . .
 C35 C 0.3851(6) -0.1418(5) 1.1198(10) 0.187(8) Uani 1 1 d D . . . .
 H35A H 0.393007 -0.127097 1.164253 0.225 Uiso 1 1 d R U . . .
 H35B H 0.412647 -0.150857 1.095203 0.225 Uiso 1 1 d R U . . .
 C50 C 0.7084(5) 0.3532(6) 0.5098(8) 0.167(6) Uani 1 1 d D . . . .
 H50A H 0.708358 0.385188 0.522003 0.200 Uiso 1 1 calc R U . . .
 H50B H 0.735979 0.346777 0.483392 0.200 Uiso 1 1 calc R U . . .
 C17 C 0.2208(5) -0.0082(4) 0.8077(7) 0.143(5) Uani 1 1 d . . . . .
 H17A H 0.216011 -0.026804 0.849069 0.214 Uiso 1 1 calc R U . . .
 H17B H 0.250980 0.004091 0.808755 0.214 Uiso 1 1 calc R U . . .
 H17C H 0.217007 -0.026408 0.765712 0.214 Uiso 1 1 calc R U . . .
 C21 C 0.4172(6) 0.0548(5) 0.6800(10) 0.177(7) Uani 1 1 d . . . . .
 H21A H 0.408294 0.023893 0.670853 0.265 Uiso 1 1 calc R U . . .
 H21B H 0.392532 0.070625 0.702497 0.265 Uiso 1 1 calc R U . . .
 H21C H 0.443253 0.055072 0.710649 0.265 Uiso 1 1 calc R U . . .
 C66 C 0.5674(6) 0.2152(8) 0.1090(9) 0.224(7) Uani 1 1 d D U . . .
 H66A H 0.544270 0.237744 0.119582 0.269 Uiso 0.75 1 calc R U P A 1
 H66B H 0.552200 0.186535 0.099934 0.269 Uiso 0.75 1 calc R U P A 1
 H66C H 0.584185 0.205528 0.067241 0.269 Uiso 0.25 1 calc R U P B 2
 H66D H 0.561062 0.247383 0.103137 0.269 Uiso 0.25 1 calc R U P B 2
 C37 C 0.4066(6) -0.0391(5) 1.1180(7) 0.168(7) Uani 1 1 d D . . . .
 H37A H 0.427768 -0.016665 1.099659 0.202 Uiso 0.75 1 calc R U P C 1
 H37B H 0.422480 -0.056136 1.154507 0.202 Uiso 0.75 1 calc R U P C 1
 H37C H 0.400196 -0.008360 1.102190 0.202 Uiso 0.25 1 calc R U P D 2
 H37D H 0.438951 -0.040961 1.127691 0.202 Uiso 0.25 1 calc R U P D 2
 C49 C 0.7078(6) 0.3256(5) 0.5758(9) 0.184(8) Uani 1 1 d D . . . .
 H49A H 0.715368 0.294653 0.564680 0.276 Uiso 1 1 calc R U . . .
 H49B H 0.677985 0.326715 0.596594 0.276 Uiso 1 1 calc R U . . .
 H49C H 0.729585 0.337584 0.608823 0.276 Uiso 1 1 calc R U . . .
 C53 C 0.7196(5) 0.3219(6) 0.3247(11) 0.192(7) Uani 1 1 d D . . . .
 H53A H 0.720586 0.302295 0.283301 0.231 Uiso 0.75 1 calc R U P E 1
 H53B H 0.727989 0.303853 0.365809 0.231 Uiso 0.75 1 calc R U P E 1
 H53C H 0.740073 0.347192 0.332961 0.231 Uiso 0.25 1 calc R U P F 2
 H53D H 0.725358 0.299632 0.361642 0.231 Uiso 0.25 1 calc R U P F 2
 C71 C 0.3548(7) 0.2954(7) 0.1890(9) 0.192(7) Uani 1 1 d . U . . .
 H71A H 0.327980 0.295554 0.160006 0.288 Uiso 1 1 calc R U . . .
 H71B H 0.365757 0.264774 0.193811 0.288 Uiso 1 1 calc R U . . .
 H71C H 0.377869 0.313788 0.167057 0.288 Uiso 1 1 calc R U . . .
 C73 C 0.3274(8) 0.3615(7) 0.2523(11) 0.218(8) Uani 1 1 d . U . . .
 H73A H 0.345654 0.379187 0.220275 0.326 Uiso 1 1 calc R U . . .
 H73B H 0.329226 0.374288 0.299220 0.326 Uiso 1 1 calc R U . . .
 H73C H 0.296343 0.361820 0.236563 0.326 Uiso 1 1 calc R U . . .
 C39 C 0.3441(9) 0.0150(9) 1.1035(15) 0.209(9) Uani 0.75 1 d D U P G 1
 H39A H 0.335192 -0.001858 1.062061 0.313 Uiso 0.75 1 calc R U P G 1
 H39B H 0.363030 0.040045 1.089640 0.313 Uiso 0.75 1 calc R U P G 1
 H39C H 0.317446 0.026324 1.127163 0.313 Uiso 0.75 1 calc R U P G 1
 C36 C 0.3599(8) -0.1816(5) 1.1335(12) 0.231(11) Uani 1 1 d D . . . .
 H36A H 0.327994 -0.174535 1.133377 0.346 Uiso 1 1 calc R U . . .
 H36B H 0.368263 -0.193570 1.179183 0.346 Uiso 1 1 calc R U . . .
 H36C H 0.366162 -0.203801 1.097425 0.346 Uiso 1 1 calc R U . . .
 C38 C 0.3693(9) -0.0148(8) 1.1519(11) 0.196(8) Uani 0.75 1 d D U P G 1
 H38A H 0.381433 0.003341 1.190609 0.235 Uiso 0.75 1 calc R U P G 1
 H38B H 0.348463 -0.036793 1.172246 0.235 Uiso 0.75 1 calc R U P G 1
 O29 O 0.5789(5) 0.2796(5) 0.1996(6) 0.218(6) Uani 1 1 d . U . . .
 C65 C 0.6151(6) 0.1676(6) 0.1902(10) 0.196(6) Uani 1 1 d D U . . .
 H65A H 0.594677 0.143470 0.175555 0.235 Uiso 1 1 calc R U . . .
 H65B H 0.617046 0.166907 0.241714 0.235 Uiso 1 1 calc R U . . .
 C64 C 0.6610(6) 0.1588(7) 0.1598(11) 0.207(6) Uani 1 1 d D U . . .
 H64A H 0.658812 0.157034 0.108465 0.249 Uiso 1 1 calc R U . . .
 H64B H 0.681016 0.183976 0.171536 0.249 Uiso 1 1 calc R U . . .
 C63 C 0.6804(7) 0.1170(7) 0.1869(13) 0.237(7) Uani 1 1 d D U . . .
 H63A H 0.699952 0.103907 0.151451 0.355 Uiso 1 1 calc R U . . .
 H63B H 0.656439 0.096040 0.198018 0.355 Uiso 1 1 calc R U . . .
 H63C H 0.697713 0.123347 0.229005 0.355 Uiso 1 1 calc R U . . .
 C55 C 0.7530(6) 0.3591(8) 0.3157(15) 0.202(11) Uani 0.75 1 d D . P H 1
 H55A H 0.738745 0.384242 0.292008 0.304 Uiso 0.75 1 calc R U P H 1
 H55B H 0.778103 0.348396 0.287667 0.304 Uiso 0.75 1 calc R U P H 1
 H55C H 0.763770 0.368644 0.361464 0.304 Uiso 0.75 1 calc R U P H 1
 C69 C 0.5930(8) 0.2296(11) 0.0429(10) 0.229(8) Uani 0.75 1 d D U P I 1
 H69A H 0.614799 0.253062 0.055193 0.274 Uiso 0.75 1 calc R U P I 1
 H69B H 0.609756 0.203765 0.024238 0.274 Uiso 0.75 1 calc R U P I 1
 C70 C 0.5619(10) 0.2468(11) -0.0120(11) 0.240(9) Uani 0.75 1 d D U P I 1
 H70A H 0.571409 0.235974 -0.057782 0.360 Uiso 0.75 1 calc R U P I 1
 H70B H 0.562357 0.279481 -0.011730 0.360 Uiso 0.75 1 calc R U P I 1
 H70C H 0.531620 0.236345 -0.002298 0.360 Uiso 0.75 1 calc R U P I 1
 C14 C 0.5257(5) 0.0836(4) 0.3351(9) 0.141(3) Uani 0.5 1 d DG U P J 1
 C13 C 0.4968(7) 0.0933(6) 0.3896(7) 0.141(4) Uani 0.5 1 d G U P J 1
 H13 H 0.508080 0.096491 0.435640 0.169 Uiso 0.5 1 calc R U P J 1
 C12 C 0.4516(6) 0.0985(7) 0.3769(9) 0.145(4) Uani 0.5 1 d G U P J 1
 H12 H 0.431845 0.105154 0.414147 0.174 Uiso 0.5 1 calc R U P J 1
 C11 C 0.4351(5) 0.0939(6) 0.3096(10) 0.148(4) Uani 0.5 1 d G U P J 1
 H11 H 0.404174 0.097379 0.300829 0.177 Uiso 0.5 1 calc R U P J 1
 C10 C 0.4640(6) 0.0841(4) 0.2550(8) 0.148(4) Uani 0.5 1 d DG U P J 1
 C9 C 0.5093(6) 0.0790(4) 0.2678(8) 0.146(4) Uani 0.5 1 d DG U P J 1
 Cl1 Cl 0.5982(2) 0.1115(2) 0.3627(3) 0.1150(17) Uani 0.5 1 d . . P K 2
 Cl2 Cl 0.4852(4) 0.0074(4) 0.2142(5) 0.198(4) Uani 0.5 1 d . . P K 2
 C6 C 0.5138(6) 0.0940(5) 0.3976(7) 0.140(4) Uani 0.5 1 d G U P K 2
 H6 H 0.519001 0.112001 0.437470 0.168 Uiso 0.5 1 calc R U P K 2
 C7 C 0.5477(5) 0.0871(4) 0.3494(8) 0.139(4) Uani 0.5 1 d DG U P K 2
 C2 C 0.5401(5) 0.0607(4) 0.2911(7) 0.141(4) Uani 0.5 1 d DG U P K 2
 C3 C 0.4986(6) 0.0411(5) 0.2811(7) 0.145(4) Uani 0.5 1 d DG U P K 2
 C4 C 0.4648(5) 0.0479(6) 0.3293(9) 0.146(4) Uani 0.5 1 d G U P K 2
 H4 H 0.436442 0.034553 0.322401 0.175 Uiso 0.5 1 calc R U P K 2
 C5 C 0.4724(6) 0.0744(7) 0.3876(9) 0.141(4) Uani 0.5 1 d G U P K 2
 H5A H 0.449214 0.079013 0.420521 0.169 Uiso 0.5 1 calc R U P K 2
 Cl4 Cl 0.4411(8) 0.0781(7) 0.1694(12) 0.344(10) Uani 0.5 1 d . U P J 1
 C1 C 0.5771(7) 0.0534(8) 0.2390(11) 0.139(6) Uani 0.5 1 d D U P K 2
 H1A H 0.587128 0.082268 0.220909 0.209 Uiso 0.5 1 calc R U P K 2
 H1B H 0.566121 0.035035 0.200543 0.209 Uiso 0.5 1 calc R U P K 2
 H1C H 0.602067 0.038315 0.261895 0.209 Uiso 0.5 1 calc R U P K 2
 Cl3 Cl 0.5790(4) 0.0781(5) 0.3518(7) 0.210(4) Uani 0.5 1 d . U P J 1
 C8 C 0.5418(8) 0.0679(8) 0.2103(12) 0.166(6) Uani 0.5 1 d D U P J 1
 H8A H 0.570905 0.080930 0.221155 0.248 Uiso 0.5 1 calc R U P J 1
 H8B H 0.530868 0.080178 0.166122 0.248 Uiso 0.5 1 calc R U P J 1
 H8C H 0.544686 0.035515 0.206179 0.248 Uiso 0.5 1 calc R U P J 1
 C67 C 0.5242(11) 0.1914(19) 0.1089(19) 0.141(18) Uani 0.25 1 d D U P I 2
 H67A H 0.503485 0.207625 0.139981 0.169 Uiso 0.25 1 calc R U P I 2
 H67B H 0.528957 0.161495 0.129377 0.169 Uiso 0.25 1 calc R U P I 2
 C68 C 0.5021(15) 0.1856(19) 0.040(2) 0.17(2) Uani 0.25 1 d D U P I 2
 H68A H 0.480362 0.209589 0.033206 0.252 Uiso 0.25 1 d R U P I 2
 H68B H 0.486852 0.156799 0.038826 0.252 Uiso 0.25 1 d R U P I 2
 H68C H 0.524532 0.186799 0.003066 0.252 Uiso 0.25 1 d R U P I 2
 C54 C 0.7315(14) 0.3019(19) 0.258(2) 0.16(2) Uani 0.25 1 d D U P H 2
 H54A H 0.707201 0.282036 0.243960 0.236 Uiso 0.25 1 d R U P H 2
 H54B H 0.758871 0.284526 0.264050 0.236 Uiso 0.25 1 d R U P H 2
 H54C H 0.736021 0.324766 0.222630 0.236 Uiso 0.25 1 d R U P H 2
 C40 C 0.3817(17) -0.047(3) 1.185(2) 0.206(11) Uani 0.25 1 d D U P G 2
 H40A H 0.382675 -0.080236 1.188565 0.247 Uiso 0.25 1 d R U P G 2
 H40B H 0.396425 -0.033855 1.225605 0.247 Uiso 0.25 1 d R U P G 2
 C41 C 0.3326(15) -0.036(3) 1.179(4) 0.206(11) Uani 0.25 1 d D U P G 2
 H41A H 0.331223 -0.003785 1.175535 0.309 Uiso 0.25 1 d R U P G 2
 H41B H 0.317593 -0.049695 1.138865 0.309 Uiso 0.25 1 d R U P G 2
 H41C H 0.317853 -0.045975 1.222035 0.309 Uiso 0.25 1 d R U P G 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Pb1 Al5 3.312(2) 4 ?
 Pb1 O11 2.245(5) . ?
 Pb1 O10 2.442(5) . ?
 Pb1 O15 2.453(5) 4 ?
 Pb1 O12 2.468(5) . ?
 Pb1 O27 2.671(7) 4 ?
 Pb2 O7 2.263(8) . ?
 Pb2 O6 2.449(5) 3 ?
 Pb2 O6 2.449(5) . ?
 Pb2 O6 2.449(5) 2 ?
 Pb2 O6 2.449(5) 4 ?
 Pb3 O20 2.222(9) . ?
 Pb3 O21 2.451(6) 2 ?
 Pb3 O21 2.451(6) 4 ?
 Pb3 O21 2.450(6) . ?
 Pb3 O21 2.451(6) 3 ?
 Al4 Al4 2.833(3) 4 ?
 Al4 Al4 2.833(3) 3 ?
 Al4 O7 2.052(3) . ?
 Al4 O8 1.797(5) . ?
 Al4 O8 1.797(5) 3 ?
 Al4 O5 1.844(5) . ?
 Al4 O6 1.776(5) . ?
 Al3 O14 1.735(5) . ?
 Al3 O4 1.786(5) . ?
 Al3 O8 1.777(5) . ?
 Al3 O9 1.729(5) . ?
 Al5 Al1 2.812(3) 3 ?
 Al5 Al7 2.754(3) 4 ?
 Al5 O14 1.842(5) . ?
 Al5 O11 1.922(5) 3 ?
 Al5 O13 1.825(5) . ?
 Al5 O16 1.851(5) . ?
 Al5 O15 1.794(5) . ?
 Al1 O14 1.811(5) 4 ?
 Al1 O11 1.894(5) . ?
 Al1 O5 1.852(5) 4 ?
 Al1 O9 1.799(5) . ?
 Al1 O10 1.786(5) . ?
 Al2 Al7 2.734(3) 4 ?
 Al2 O11 1.901(5) . ?
 Al2 O13 1.828(5) . ?
 Al2 O17 1.853(5) 4 ?
 Al2 O9 1.854(5) . ?
 Al2 O12 1.789(5) . ?
 Al6 O17 1.727(5) . ?
 Al6 O18 1.772(6) . ?
 Al6 O16 1.736(5) . ?
 Al6 O26 1.797(6) . ?
 Al7 O13 1.883(5) 3 ?
 Al7 O23 1.847(5) . ?
 Al7 O17 1.789(5) . ?
 Al7 O16 1.800(5) 3 ?
 Al7 O19 1.853(6) . ?
 S2 O25 1.436(7) . ?
 S2 O24 1.422(7) . ?
 S2 C46 1.736(4) . ?
 S2 N2 1.592(9) . ?
 S1 O2 1.404(7) . ?
 S1 O1 1.394(8) . ?
 S1 N1 1.642(10) . ?
 S1 C31 1.762(4) . ?
 Al8 Al8 2.800(4) 4 ?
 Al8 Al8 2.800(4) 3 ?
 Al8 O18 1.789(6) 3 ?
 Al8 O18 1.775(6) . ?
 Al8 O19 1.819(6) . ?
 Al8 O20 2.037(3) . ?
 Al8 O21 1.772(5) . ?
 S3 N3 1.676(12) . ?
 S3 O28 1.537(14) . ?
 S3 C60 1.780(6) . ?
 S3 O29 1.253(12) . ?
 O4 C27 1.308(9) . ?
 O5 H5 0.8752 . ?
 O23 C42 1.281(9) . ?
 O6 C25 1.428(9) . ?
 O3 C27 1.240(10) . ?
 O10 C16 1.421(10) . ?
 O19 H19 0.8375 . ?
 O26 C56 1.288(10) . ?
 O15 C22 1.427(10) . ?
 O12 C19 1.425(9) . ?
 O27 C56 1.221(10) . ?
 O21 C72 1.388(14) . ?
 O22 C42 1.234(11) . ?
 C27 C28 1.464(8) . ?
 C56 C57 1.460(10) . ?
 C19 H19A 1.0000 . ?
 C19 C18 1.487(13) . ?
 C19 C20 1.500(14) . ?
 C16 H16 1.0000 . ?
 C16 C15 1.516(13) . ?
 C16 C17 1.461(14) . ?
 C42 C43 1.508(10) . ?
 N1 C34 1.479(12) . ?
 N1 C37 1.454(12) . ?
 C43 C48 1.3900 . ?
 C43 C44 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C47 1.3900 . ?
 C47 H47 0.9500 . ?
 C47 C46 1.3900 . ?
 C46 C45 1.3900 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.3900 . ?
 C44 H44 0.9500 . ?
 N2 C51 1.461(11) . ?
 N2 C52 1.476(12) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C26 C25 1.495(13) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.3900 . ?
 C30 C29 1.3900 . ?
 C31 C32 1.3900 . ?
 C32 H32 0.9500 . ?
 C32 C33 1.3900 . ?
 C33 H33 0.9500 . ?
 C33 C28 1.3900 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9500 . ?
 N3 C66 1.447(13) . ?
 N3 C65 1.461(14) . ?
 C25 H25 1.0000 . ?
 C25 C24 1.430(13) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.484(14) . ?
 C22 C21 1.469(18) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C34 C35 1.514(14) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C59 H59 0.9500 . ?
 C59 C58 1.3900 . ?
 C59 C60 1.3900 . ?
 C58 H58 0.9500 . ?
 C58 C57 1.3900 . ?
 C57 C62 1.3900 . ?
 C62 H62 0.9500 . ?
 C62 C61 1.3900 . ?
 C61 H61 0.9500 . ?
 C61 C60 1.3900 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C50 1.501(13) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C72 H72 1.0000 . ?
 C72 C71 1.38(2) . ?
 C72 C73 1.57(2) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.499(13) . ?
 C35 H35A 0.9897 . ?
 C35 H35B 0.9901 . ?
 C35 C36 1.440(16) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C49 1.513(14) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C66 H66A 0.9900 . ?
 C66 H66B 0.9900 . ?
 C66 H66C 0.9900 . ?
 C66 H66D 0.9900 . ?
 C66 C69 1.544(17) . ?
 C66 C67 1.481(18) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 H37C 0.9900 . ?
 C37 H37D 0.9900 . ?
 C37 C38 1.486(16) . ?
 C37 C40 1.50(2) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 H53C 0.9900 . ?
 C53 H53D 0.9900 . ?
 C53 C55 1.510(16) . ?
 C53 C54 1.454(19) . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C73 H73A 0.9800 . ?
 C73 H73B 0.9800 . ?
 C73 H73C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C39 C38 1.496(17) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C65 C64 1.521(15) . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C64 C63 1.477(16) . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C69 H69A 0.9900 . ?
 C69 H69B 0.9900 . ?
 C69 C70 1.501(17) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C14 C13 1.3900 . ?
 C14 C9 1.3900 . ?
 C14 Cl3 1.639(19) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.3900 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.3900 . ?
 C10 C9 1.3900 . ?
 C10 Cl4 1.79(3) . ?
 C9 C8 1.511(12) . ?
 Cl1 C7 1.702(15) . ?
 Cl2 C3 1.684(15) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.3900 . ?
 C6 C5 1.3900 . ?
 C7 C2 1.3900 . ?
 C2 C3 1.3900 . ?
 C2 C1 1.510(12) . ?
 C3 C4 1.3900 . ?
 C4 H4 0.9500 . ?
 C4 C5 1.3900 . ?
 C5 H5A 0.9500 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C67 H67A 0.9900 . ?
 C67 H67B 0.9900 . ?
 C67 C68 1.487(19) . ?
 C68 H68A 0.9799 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9803 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9801 . ?
 C54 H54C 0.9802 . ?
 C40 H40A 0.9899 . ?
 C40 H40B 0.9902 . ?
 C40 C41 1.52(2) . ?
 C41 H41A 0.9801 . ?
 C41 H41B 0.9801 . ?
 C41 H41C 0.9799 . ?

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
 O11 Pb1 Al5 34.10(13) . 4 ?
 O11 Pb1 O10 66.46(16) . . ?
 O11 Pb1 O15 66.02(17) . 4 ?
 O11 Pb1 O12 64.64(17) . . ?
 O11 Pb1 O27 84.41(17) . 4 ?
 O10 Pb1 Al5 75.88(11) . 4 ?
 O10 Pb1 O15 85.22(15) . 4 ?
 O10 Pb1 O12 85.29(16) . . ?
 O10 Pb1 O27 150.87(17) . 4 ?
 O15 Pb1 Al5 32.07(12) 4 4 ?
 O15 Pb1 O12 129.40(16) 4 . ?
 O15 Pb1 O27 82.92(17) 4 4 ?
 O12 Pb1 Al5 97.62(12) . 4 ?
 O12 Pb1 O27 81.94(18) . 4 ?
 O27 Pb1 Al5 80.01(14) 4 4 ?
 O7 Pb2 O6 67.13(10) . . ?
 O7 Pb2 O6 67.13(10) . 4 ?
 O7 Pb2 O6 67.13(10) . 2 ?
 O7 Pb2 O6 67.13(10) . 3 ?
 O6 Pb2 O6 81.31(7) 4 2 ?
 O6 Pb2 O6 81.31(7) 4 . ?
 O6 Pb2 O6 81.31(7) 3 . ?
 O6 Pb2 O6 134.3(2) 2 . ?
 O6 Pb2 O6 134.3(2) 4 3 ?
 O6 Pb2 O6 81.31(7) 2 3 ?
 O20 Pb3 O21 67.13(12) . . ?
 O20 Pb3 O21 67.13(12) . 4 ?
 O20 Pb3 O21 67.13(12) . 3 ?
 O20 Pb3 O21 67.13(12) . 2 ?
 O21 Pb3 O21 81.31(8) . 3 ?
 O21 Pb3 O21 134.3(2) 3 4 ?
 O21 Pb3 O21 81.31(8) 2 4 ?
 O21 Pb3 O21 81.31(8) 2 3 ?
 O21 Pb3 O21 134.3(2) . 2 ?
 O21 Pb3 O21 81.31(8) . 4 ?
 Al4 Al4 Al4 90.0 4 3 ?
 O7 Al4 Al4 46.36(5) . 4 ?
 O7 Al4 Al4 46.35(5) . 3 ?
 O8 Al4 Al4 37.98(16) . 4 ?
 O8 Al4 Al4 37.98(16) 3 3 ?
 O8 Al4 Al4 117.89(15) 3 4 ?
 O8 Al4 Al4 117.89(15) . 3 ?
 O8 Al4 O7 82.28(19) 3 . ?
 O8 Al4 O7 82.28(18) . . ?
 O8 Al4 O8 125.3(3) 3 . ?
 O8 Al4 O5 94.9(2) 3 . ?
 O8 Al4 O5 95.0(2) . . ?
 O5 Al4 Al4 131.99(18) . 3 ?
 O5 Al4 Al4 132.07(18) . 4 ?
 O5 Al4 O7 173.8(3) . . ?
 O6 Al4 Al4 96.58(16) . 4 ?
 O6 Al4 Al4 94.97(17) . 3 ?
 O6 Al4 O7 85.6(3) . . ?
 O6 Al4 O8 116.5(2) . . ?
 O6 Al4 O8 114.2(2) . 3 ?
 O6 Al4 O5 100.6(2) . . ?
 O14 Al3 O4 110.6(2) . . ?
 O14 Al3 O8 109.3(2) . . ?
 O8 Al3 O4 109.2(2) . . ?
 O9 Al3 O14 111.8(2) . . ?
 O9 Al3 O4 106.5(2) . . ?
 O9 Al3 O8 109.3(2) . . ?
 Al1 Al5 Pb1 64.09(6) 3 3 ?
 Al7 Al5 Pb1 130.82(8) 4 3 ?
 Al7 Al5 Al1 156.09(11) 4 3 ?
 O14 Al5 Pb1 99.06(16) . 3 ?
 O14 Al5 Al1 39.27(15) . 3 ?
 O14 Al5 Al7 129.97(18) . 4 ?
 O14 Al5 O11 80.6(2) . 3 ?
 O14 Al5 O16 138.7(3) . . ?
 O11 Al5 Pb1 40.90(14) 3 3 ?
 O11 Al5 Al1 42.16(15) 3 3 ?
 O11 Al5 Al7 132.62(17) 3 4 ?
 O13 Al5 Pb1 149.70(18) . 3 ?
 O13 Al5 Al1 135.96(18) . 3 ?
 O13 Al5 Al7 42.84(17) . 4 ?
 O13 Al5 O14 96.7(2) . . ?
 O13 Al5 O11 169.1(2) . 3 ?
 O13 Al5 O16 82.7(2) . . ?
 O16 Al5 Pb1 101.62(18) . 3 ?
 O16 Al5 Al1 127.00(18) . 3 ?
 O16 Al5 Al7 40.35(16) . 4 ?
 O16 Al5 O11 92.3(2) . 3 ?
 O15 Al5 Pb1 46.57(17) . 3 ?
 O15 Al5 Al1 95.23(18) . 3 ?
 O15 Al5 Al7 108.30(18) . 4 ?
 O15 Al5 O14 109.6(2) . . ?
 O15 Al5 O11 87.2(2) . 3 ?
 O15 Al5 O13 103.6(2) . . ?
 O15 Al5 O16 110.6(2) . . ?
 O14 Al1 Al5 40.08(15) 4 4 ?
 O14 Al1 O11 82.2(2) 4 . ?
 O14 Al1 O5 94.5(2) 4 4 ?
 O11 Al1 Al5 42.94(16) . 4 ?
 O5 Al1 Al5 134.44(17) 4 4 ?
 O5 Al1 O11 172.6(2) 4 . ?
 O9 Al1 Al5 112.28(17) . 4 ?
 O9 Al1 O14 123.0(2) . 4 ?
 O9 Al1 O11 82.6(2) . . ?
 O9 Al1 O5 93.9(2) . 4 ?
 O10 Al1 Al5 100.85(18) . 4 ?
 O10 Al1 O14 116.6(2) . 4 ?
 O10 Al1 O11 88.7(2) . . ?
 O10 Al1 O5 98.7(2) . 4 ?
 O10 Al1 O9 117.5(2) . . ?
 O11 Al2 Al7 132.29(18) . 4 ?
 O13 Al2 Al7 43.32(17) . 4 ?
 O13 Al2 O11 169.1(2) . . ?
 O13 Al2 O17 82.9(2) . 4 ?
 O13 Al2 O9 96.3(2) . . ?
 O17 Al2 Al7 40.49(17) 4 4 ?
 O17 Al2 O11 91.8(2) 4 . ?
 O17 Al2 O9 136.5(2) 4 . ?
 O9 Al2 Al7 130.16(18) . 4 ?
 O9 Al2 O11 80.9(2) . . ?
 O12 Al2 Al7 107.25(18) . 4 ?
 O12 Al2 O11 86.4(2) . . ?
 O12 Al2 O13 104.4(2) . . ?
 O12 Al2 O17 110.9(2) . 4 ?
 O12 Al2 O9 111.4(2) . . ?
 O17 Al6 O18 109.2(3) . . ?
 O17 Al6 O16 113.2(2) . . ?
 O17 Al6 O26 107.3(3) . . ?
 O18 Al6 O26 103.1(3) . . ?
 O16 Al6 O18 109.9(3) . . ?
 O16 Al6 O26 113.6(3) . . ?
 Al2 Al7 Al5 77.39(8) 3 3 ?
 O13 Al7 Al5 41.23(16) 3 3 ?
 O13 Al7 Al2 41.78(15) 3 3 ?
 O23 Al7 Al5 108.66(19) . 3 ?
 O23 Al7 Al2 104.29(19) . 3 ?
 O23 Al7 O13 95.0(2) . 3 ?
 O23 Al7 O19 92.8(2) . . ?
 O17 Al7 Al5 109.94(18) . 3 ?
 O17 Al7 Al2 42.26(17) . 3 ?
 O17 Al7 O13 83.2(2) . 3 ?
 O17 Al7 O23 116.4(2) . . ?
 O17 Al7 O16 122.1(2) . 3 ?
 O17 Al7 O19 93.8(2) . . ?
 O16 Al7 Al5 41.74(17) 3 3 ?
 O16 Al7 Al2 111.13(18) 3 3 ?
 O16 Al7 O13 82.5(2) 3 3 ?
 O16 Al7 O23 120.6(3) 3 . ?
 O16 Al7 O19 93.1(2) 3 . ?
 O19 Al7 Al5 134.88(19) . 3 ?
 O19 Al7 Al2 136.0(2) . 3 ?
 O19 Al7 O13 172.2(2) . 3 ?
 O25 S2 C46 106.7(3) . . ?
 O25 S2 N2 108.3(5) . . ?
 O24 S2 O25 119.1(4) . . ?
 O24 S2 C46 108.0(4) . . ?
 O24 S2 N2 107.3(5) . . ?
 N2 S2 C46 106.9(4) . . ?
 O2 S1 N1 107.1(5) . . ?
 O2 S1 C31 107.9(4) . . ?
 O1 S1 O2 118.1(5) . . ?
 O1 S1 N1 112.2(6) . . ?
 O1 S1 C31 107.1(4) . . ?
 N1 S1 C31 103.5(4) . . ?
 Al8 Al8 Al8 90.0 4 3 ?
 O18 Al8 Al8 116.35(18) 3 4 ?
 O18 Al8 Al8 116.58(18) . 3 ?
 O18 Al8 Al8 38.4(2) . 4 ?
 O18 Al8 Al8 38.02(19) 3 3 ?
 O18 Al8 O18 121.1(3) . 3 ?
 O18 Al8 O19 95.3(3) . . ?
 O18 Al8 O19 94.3(3) 3 . ?
 O18 Al8 O20 82.5(2) . . ?
 O18 Al8 O20 82.2(2) 3 . ?
 O19 Al8 Al8 132.5(2) . 4 ?
 O19 Al8 Al8 131.1(2) . 3 ?
 O19 Al8 O20 174.1(3) . . ?
 O20 Al8 Al8 46.59(6) . 3 ?
 O20 Al8 Al8 46.59(6) . 4 ?
 O21 Al8 Al8 96.5(2) . 4 ?
 O21 Al8 Al8 96.2(2) . 3 ?
 O21 Al8 O18 117.8(3) . . ?
 O21 Al8 O18 117.1(3) . 3 ?
 O21 Al8 O19 100.5(3) . . ?
 O21 Al8 O20 85.4(3) . . ?
 N3 S3 C60 104.8(5) . . ?
 O28 S3 N3 107.2(7) . . ?
 O28 S3 C60 110.4(6) . . ?
 O29 S3 N3 97.8(9) . . ?
 O29 S3 O28 138.2(11) . . ?
 O29 S3 C60 94.1(8) . . ?
 Al3 O14 Al5 130.3(3) . . ?
 Al3 O14 Al1 129.0(3) . 3 ?
 Al1 O14 Al5 100.7(2) 3 . ?
 Al4 O7 Pb2 102.6(2) 2 . ?
 Al4 O7 Pb2 102.6(2) 3 . ?
 Al4 O7 Pb2 102.6(2) 4 . ?
 Al4 O7 Pb2 102.6(2) . . ?
 Al4 O7 Al4 87.29(10) . 3 ?
 Al4 O7 Al4 154.9(5) . 2 ?
 Al4 O7 Al4 87.29(10) 3 2 ?
 Al4 O7 Al4 87.29(10) . 4 ?
 Al4 O7 Al4 154.9(5) 4 3 ?
 Al4 O7 Al4 87.29(10) 4 2 ?
 Al5 O11 Pb1 105.0(2) 4 . ?
 Al1 O11 Pb1 104.4(2) . . ?
 Al1 O11 Al5 94.9(2) . 4 ?
 Al1 O11 Al2 94.9(2) . . ?
 Al2 O11 Pb1 106.8(2) . . ?
 Al2 O11 Al5 143.1(3) . 4 ?
 C27 O4 Al3 128.0(5) . . ?
 Al4 O8 Al4 104.0(3) 4 . ?
 Al3 O8 Al4 127.7(3) . 4 ?
 Al3 O8 Al4 128.1(3) . . ?
 Al4 O5 Al1 128.4(3) . 3 ?
 Al4 O5 H5 116.2 . . ?
 Al1 O5 H5 108.7 3 . ?
 Al5 O13 Al2 139.8(3) . . ?
 Al5 O13 Al7 95.9(2) . 4 ?
 Al2 O13 Al7 94.9(2) . 4 ?
 C42 O23 Al7 130.7(6) . . ?
 Al6 O17 Al2 133.5(3) . 3 ?
 Al6 O17 Al7 129.2(3) . . ?
 Al7 O17 Al2 97.3(3) . 3 ?
 Al4 O6 Pb2 104.7(2) . . ?
 C25 O6 Pb2 125.8(4) . . ?
 C25 O6 Al4 128.4(5) . . ?
 Al3 O9 Al1 129.7(3) . . ?
 Al3 O9 Al2 130.4(3) . . ?
 Al1 O9 Al2 99.9(2) . . ?
 Al6 O18 Al8 128.1(3) . 4 ?
 Al6 O18 Al8 127.4(3) . . ?
 Al8 O18 Al8 103.6(3) . 4 ?
 Al6 O16 Al5 132.6(3) . . ?
 Al6 O16 Al7 129.3(3) . 4 ?
 Al7 O16 Al5 97.9(2) 4 . ?
 Al1 O10 Pb1 100.5(2) . . ?
 C16 O10 Pb1 124.8(5) . . ?
 C16 O10 Al1 134.7(5) . . ?
 Al7 O19 H19 99.0 . . ?
 Al8 O19 Al7 131.1(3) . . ?
 Al8 O19 H19 129.1 . . ?
 C56 O26 Al6 124.8(5) . . ?
 Al5 O15 Pb1 101.4(2) . 3 ?
 C22 O15 Pb1 130.6(5) . 3 ?
 C22 O15 Al5 128.0(5) . . ?
 Al2 O12 Pb1 102.0(2) . . ?
 C19 O12 Pb1 127.6(5) . . ?
 C19 O12 Al2 130.3(5) . . ?
 C56 O27 Pb1 159.6(6) . 3 ?
 Al8 O20 Pb3 103.6(2) 2 . ?
 Al8 O20 Pb3 103.6(2) 4 . ?
 Al8 O20 Pb3 103.6(2) 3 . ?
 Al8 O20 Pb3 103.6(2) . . ?
 Al8 O20 Al8 86.82(11) 2 4 ?
 Al8 O20 Al8 86.82(11) 2 3 ?
 Al8 O20 Al8 86.82(11) . 4 ?
 Al8 O20 Al8 152.7(5) 3 4 ?
 Al8 O20 Al8 152.7(5) . 2 ?
 Al8 O20 Al8 86.82(11) . 3 ?
 Al8 O21 Pb3 103.9(3) . . ?
 C72 O21 Pb3 123.2(6) . . ?
 C72 O21 Al8 131.4(7) . . ?
 O4 C27 C28 117.2(7) . . ?
 O3 C27 O4 124.1(7) . . ?
 O3 C27 C28 118.7(7) . . ?
 O26 C56 C57 117.9(7) . . ?
 O27 C56 O26 122.5(8) . . ?
 O27 C56 C57 119.6(8) . . ?
 O12 C19 H19A 109.6 . . ?
 O12 C19 C18 109.1(8) . . ?
 O12 C19 C20 108.9(8) . . ?
 C18 C19 H19A 109.6 . . ?
 C18 C19 C20 109.9(10) . . ?
 C20 C19 H19A 109.6 . . ?
 O10 C16 H16 108.6 . . ?
 O10 C16 C15 110.0(8) . . ?
 O10 C16 C17 109.1(8) . . ?
 C15 C16 H16 108.6 . . ?
 C17 C16 H16 108.6 . . ?
 C17 C16 C15 111.7(9) . . ?
 O23 C42 C43 116.3(8) . . ?
 O22 C42 O23 126.3(8) . . ?
 O22 C42 C43 117.4(7) . . ?
 C34 N1 S1 120.7(8) . . ?
 C37 N1 S1 120.2(10) . . ?
 C37 N1 C34 118.2(9) . . ?
 C48 C43 C42 121.6(5) . . ?
 C48 C43 C44 120.0 . . ?
 C44 C43 C42 118.4(5) . . ?
 C43 C48 H48 120.0 . . ?
 C47 C48 C43 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C46 C47 H47 120.0 . . ?
 C47 C46 S2 120.6(3) . . ?
 C45 C46 S2 119.3(3) . . ?
 C45 C46 C47 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C46 C45 C44 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C43 C44 H44 120.0 . . ?
 C45 C44 C43 120.0 . . ?
 C45 C44 H44 120.0 . . ?
 C51 N2 S2 116.5(7) . . ?
 C51 N2 C52 117.9(9) . . ?
 C52 N2 S2 119.0(8) . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 C31 C30 H30 120.0 . . ?
 C31 C30 C29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C30 C31 S1 120.0(3) . . ?
 C30 C31 C32 120.0 . . ?
 C32 C31 S1 119.9(3) . . ?
 C31 C32 H32 120.0 . . ?
 C33 C32 C31 120.0 . . ?
 C33 C32 H32 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C32 C33 C28 120.0 . . ?
 C28 C33 H33 120.0 . . ?
 C33 C28 C27 118.3(5) . . ?
 C29 C28 C27 121.7(5) . . ?
 C29 C28 C33 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C66 N3 S3 121.5(14) . . ?
 C66 N3 C65 123.0(13) . . ?
 C65 N3 S3 112.9(11) . . ?
 O6 C25 C26 110.2(7) . . ?
 O6 C25 H25 106.7 . . ?
 O6 C25 C24 110.8(8) . . ?
 C26 C25 H25 106.7 . . ?
 C24 C25 C26 115.2(9) . . ?
 C24 C25 H25 106.7 . . ?
 O15 C22 H22 108.5 . . ?
 O15 C22 C23 109.1(7) . . ?
 O15 C22 C21 110.6(9) . . ?
 C23 C22 H22 108.5 . . ?
 C21 C22 H22 108.5 . . ?
 C21 C22 C23 111.4(11) . . ?
 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 . . ?
 N1 C34 H34A 109.6 . . ?
 N1 C34 H34B 109.6 . . ?
 N1 C34 C35 110.3(10) . . ?
 H34A C34 H34B 108.1 . . ?
 C35 C34 H34A 109.6 . . ?
 C35 C34 H34B 109.6 . . ?
 C16 C15 H15A 109.5 . . ?
 C16 C15 H15B 109.5 . . ?
 C16 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 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 . . ?
 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 . . ?
 C58 C59 H59 120.0 . . ?
 C58 C59 C60 120.0 . . ?
 C60 C59 H59 120.0 . . ?
 C59 C58 H58 120.0 . . ?
 C59 C58 C57 120.0 . . ?
 C57 C58 H58 120.0 . . ?
 C58 C57 C56 120.9(6) . . ?
 C58 C57 C62 120.0 . . ?
 C62 C57 C56 119.0(6) . . ?
 C57 C62 H62 120.0 . . ?
 C61 C62 C57 120.0 . . ?
 C61 C62 H62 120.0 . . ?
 C62 C61 H61 120.0 . . ?
 C62 C61 C60 120.0 . . ?
 C60 C61 H61 120.0 . . ?
 C59 C60 S3 126.1(7) . . ?
 C61 C60 S3 113.9(7) . . ?
 C61 C60 C59 120.0 . . ?
 N2 C51 H51A 108.3 . . ?
 N2 C51 H51B 108.3 . . ?
 N2 C51 C50 115.8(10) . . ?
 H51A C51 H51B 107.4 . . ?
 C50 C51 H51A 108.3 . . ?
 C50 C51 H51B 108.3 . . ?
 C25 C24 H24A 109.5 . . ?
 C25 C24 H24B 109.5 . . ?
 C25 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 O21 C72 H72 106.2 . . ?
 O21 C72 C73 109.2(13) . . ?
 C71 C72 O21 114.5(13) . . ?
 C71 C72 H72 106.2 . . ?
 C71 C72 C73 113.8(15) . . ?
 C73 C72 H72 106.2 . . ?
 N2 C52 H52A 108.9 . . ?
 N2 C52 H52B 108.9 . . ?
 N2 C52 C53 113.2(10) . . ?
 H52A C52 H52B 107.8 . . ?
 C53 C52 H52A 108.9 . . ?
 C53 C52 H52B 108.9 . . ?
 C34 C35 H35A 105.6 . . ?
 C34 C35 H35B 106.4 . . ?
 H35A C35 H35B 109.5 . . ?
 C36 C35 C34 118.1(15) . . ?
 C36 C35 H35A 109.7 . . ?
 C36 C35 H35B 107.3 . . ?
 C51 C50 H50A 109.4 . . ?
 C51 C50 H50B 109.4 . . ?
 C51 C50 C49 111.1(11) . . ?
 H50A C50 H50B 108.0 . . ?
 C49 C50 H50A 109.4 . . ?
 C49 C50 H50B 109.4 . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 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 . . ?
 N3 C66 H66A 109.2 . . ?
 N3 C66 H66B 109.2 . . ?
 N3 C66 H66C 107.6 . . ?
 N3 C66 H66D 107.6 . . ?
 N3 C66 C69 112.1(14) . . ?
 N3 C66 C67 118.7(16) . . ?
 H66A C66 H66B 107.9 . . ?
 H66C C66 H66D 107.1 . . ?
 C69 C66 H66A 109.2 . . ?
 C69 C66 H66B 109.2 . . ?
 C67 C66 H66C 107.6 . . ?
 C67 C66 H66D 107.6 . . ?
 N1 C37 H37A 107.8 . . ?
 N1 C37 H37B 107.8 . . ?
 N1 C37 H37C 108.6 . . ?
 N1 C37 H37D 108.6 . . ?
 N1 C37 C38 118.1(14) . . ?
 N1 C37 C40 115(4) . . ?
 H37A C37 H37B 107.1 . . ?
 H37C C37 H37D 107.5 . . ?
 C38 C37 H37A 107.8 . . ?
 C38 C37 H37B 107.8 . . ?
 C40 C37 H37C 108.6 . . ?
 C40 C37 H37D 108.6 . . ?
 C50 C49 H49A 109.5 . . ?
 C50 C49 H49B 109.5 . . ?
 C50 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C52 C53 H53A 109.0 . . ?
 C52 C53 H53B 109.0 . . ?
 C52 C53 H53C 107.7 . . ?
 C52 C53 H53D 107.7 . . ?
 C52 C53 C55 112.7(13) . . ?
 H53A C53 H53B 107.8 . . ?
 H53C C53 H53D 107.1 . . ?
 C55 C53 H53A 109.0 . . ?
 C55 C53 H53B 109.0 . . ?
 C54 C53 C52 118.3(19) . . ?
 C54 C53 H53C 107.7 . . ?
 C54 C53 H53D 107.7 . . ?
 C72 C71 H71A 109.5 . . ?
 C72 C71 H71B 109.5 . . ?
 C72 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C72 C73 H73A 109.5 . . ?
 C72 C73 H73B 109.5 . . ?
 C72 C73 H73C 109.5 . . ?
 H73A C73 H73B 109.5 . . ?
 H73A C73 H73C 109.5 . . ?
 H73B C73 H73C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C37 C38 C39 113.7(15) . . ?
 C37 C38 H38A 108.8 . . ?
 C37 C38 H38B 108.8 . . ?
 C39 C38 H38A 108.8 . . ?
 C39 C38 H38B 108.8 . . ?
 H38A C38 H38B 107.7 . . ?
 N3 C65 H65A 109.0 . . ?
 N3 C65 H65B 109.0 . . ?
 N3 C65 C64 113.0(13) . . ?
 H65A C65 H65B 107.8 . . ?
 C64 C65 H65A 109.0 . . ?
 C64 C65 H65B 109.0 . . ?
 C65 C64 H64A 109.3 . . ?
 C65 C64 H64B 109.3 . . ?
 H64A C64 H64B 107.9 . . ?
 C63 C64 C65 111.7(15) . . ?
 C63 C64 H64A 109.3 . . ?
 C63 C64 H64B 109.3 . . ?
 C64 C63 H63A 109.5 . . ?
 C64 C63 H63B 109.5 . . ?
 C64 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C53 C55 H55A 109.5 . . ?
 C53 C55 H55B 109.5 . . ?
 C53 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C66 C69 H69A 109.4 . . ?
 C66 C69 H69B 109.4 . . ?
 H69A C69 H69B 108.0 . . ?
 C70 C69 C66 111.2(16) . . ?
 C70 C69 H69A 109.4 . . ?
 C70 C69 H69B 109.4 . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C13 C14 C9 120.0 . . ?
 C13 C14 Cl3 118.8(12) . . ?
 C9 C14 Cl3 121.2(12) . . ?
 C14 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C13 C12 C11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C12 C11 C10 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C11 C10 Cl4 118.3(13) . . ?
 C9 C10 Cl4 121.7(13) . . ?
 C14 C9 C8 118.1(10) . . ?
 C10 C9 C14 120.0 . . ?
 C10 C9 C8 121.9(10) . . ?
 C7 C6 H6 120.0 . . ?
 C7 C6 C5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 C6 C7 Cl1 119.2(10) . . ?
 C6 C7 C2 120.0 . . ?
 C2 C7 Cl1 120.8(10) . . ?
 C7 C2 C1 119.7(10) . . ?
 C3 C2 C7 120.0 . . ?
 C3 C2 C1 120.3(10) . . ?
 C2 C3 Cl2 125.1(10) . . ?
 C4 C3 Cl2 114.9(10) . . ?
 C4 C3 C2 120.0 . . ?
 C3 C4 H4 120.0 . . ?
 C5 C4 C3 120.0 . . ?
 C5 C4 H4 120.0 . . ?
 C6 C5 H5A 120.0 . . ?
 C4 C5 C6 120.0 . . ?
 C4 C5 H5A 120.0 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C9 C8 H8A 109.5 . . ?
 C9 C8 H8B 109.5 . . ?
 C9 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C66 C67 H67A 108.2 . . ?
 C66 C67 H67B 108.2 . . ?
 C66 C67 C68 117(2) . . ?
 H67A C67 H67B 107.3 . . ?
 C68 C67 H67A 108.2 . . ?
 C68 C67 H67B 108.2 . . ?
 C67 C68 H68A 109.4 . . ?
 C67 C68 H68B 109.5 . . ?
 C67 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C53 C54 H54A 108.4 . . ?
 C53 C54 H54B 109.1 . . ?
 C53 C54 H54C 110.9 . . ?
 H54A C54 H54B 109.4 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C37 C40 H40A 102.6 . . ?
 C37 C40 H40B 112.9 . . ?
 C37 C40 C41 113(2) . . ?
 H40A C40 H40B 109.5 . . ?
 C41 C40 H40A 104.5 . . ?
 C41 C40 H40B 113.5 . . ?
 C40 C41 H41A 105.4 . . ?
 C40 C41 H41B 114.4 . . ?
 C40 C41 H41C 108.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Pb1 Al5 O14 Al3 -152.8(3) 3 . . . ?
 Pb1 Al5 O14 Al1 26.6(2) 3 . . 3 ?
 Pb1 Al5 O13 Al2 161.7(2) 3 . . . ?
 Pb1 Al5 O13 Al7 -93.4(4) 3 . . 4 ?
 Pb1 Al5 O16 Al6 -42.8(4) 3 . . . ?
 Pb1 Al5 O16 Al7 142.05(18) 3 . . 4 ?
 Pb1 Al5 O15 C22 -177.7(7) 3 . . . ?
 Pb1 O10 C16 C15 -61.2(8) . . . . ?
 Pb1 O10 C16 C17 61.7(10) . . . . ?
 Pb1 O15 C22 C23 -16.4(12) 3 . . . ?
 Pb1 O15 C22 C21 106.5(10) 3 . . . ?
 Pb1 O12 C19 C18 39.5(10) . . . . ?
 Pb1 O12 C19 C20 -80.4(10) . . . . ?
 Pb1 O27 C56 O26 -63(2) 3 . . . ?
 Pb1 O27 C56 C57 114.2(16) 3 . . . ?
 Pb2 O6 C25 C26 -95.5(8) . . . . ?
 Pb2 O6 C25 C24 33.1(11) . . . . ?
 Pb3 O21 C72 C71 -41.8(18) . . . . ?
 Pb3 O21 C72 C73 87.2(13) . . . . ?
 Al4 Al4 O8 Al4 -47.3(2) 3 . . 4 ?
 Al4 Al4 O8 Al3 -175.0(5) 4 . . . ?
 Al4 Al4 O8 Al3 137.7(2) 3 . . . ?
 Al4 Al4 O5 Al1 -72.4(4) 3 . . 3 ?
 Al4 Al4 O5 Al1 71.9(4) 4 . . 3 ?
 Al4 Al4 O6 Pb2 46.51(18) 3 . . . ?
 Al4 Al4 O6 Pb2 -44.06(18) 4 . . . ?
 Al4 Al4 O6 C25 -121.7(6) 3 . . . ?
 Al4 Al4 O6 C25 147.7(6) 4 . . . ?
 Al4 O6 C25 C26 70.4(10) . . . . ?
 Al4 O6 C25 C24 -160.9(8) . . . . ?
 Al3 O4 C27 O3 8.4(10) . . . . ?
 Al3 O4 C27 C28 -174.0(4) . . . . ?
 Al5 Al1 O11 Pb1 -106.9(3) 4 . . . ?
 Al5 Al1 O11 Al2 144.4(3) 4 . . . ?
 Al5 Al1 O9 Al3 138.9(3) 4 . . . ?
 Al5 Al1 O9 Al2 -41.8(2) 4 . . . ?
 Al5 Al1 O10 Pb1 40.83(18) 4 . . . ?
 Al5 Al1 O10 C16 -141.1(7) 4 . . . ?
 Al5 Al7 O23 C42 -153.4(7) 3 . . . ?
 Al5 Al7 O17 Al2 -41.9(2) 3 . . 3 ?
 Al5 Al7 O17 Al6 141.0(3) 3 . . . ?
 Al5 Al7 O19 Al8 -64.1(5) 3 . . . ?
 Al5 O15 C22 C23 160.6(8) . . . . ?
 Al5 O15 C22 C21 -76.5(12) . . . . ?
 Al1 Al5 O14 Al3 -179.4(5) 3 . . . ?
 Al1 Al5 O13 Al2 40.1(6) 3 . . . ?
 Al1 Al5 O13 Al7 144.98(18) 3 . . 4 ?
 Al1 Al5 O16 Al6 23.4(5) 3 . . . ?
 Al1 Al5 O16 Al7 -151.76(16) 3 . . 4 ?
 Al1 Al5 O15 Pb1 -46.29(16) 3 . . 3 ?
 Al1 Al5 O15 C22 136.0(6) 3 . . . ?
 Al1 O10 C16 C15 121.1(7) . . . . ?
 Al1 O10 C16 C17 -116.0(9) . . . . ?
 Al2 Al7 O23 C42 125.3(7) 3 . . . ?
 Al2 Al7 O17 Al6 -177.2(5) 3 . . . ?
 Al2 Al7 O19 Al8 61.8(5) 3 . . . ?
 Al2 O12 C19 C18 -135.5(7) . . . . ?
 Al2 O12 C19 C20 104.6(10) . . . . ?
 Al6 O26 C56 O27 20.5(12) . . . . ?
 Al6 O26 C56 C57 -156.8(6) . . . . ?
 Al7 Al5 O14 Al3 31.4(5) 4 . . . ?
 Al7 Al5 O14 Al1 -149.24(16) 4 . . 3 ?
 Al7 Al5 O13 Al2 -104.8(5) 4 . . . ?
 Al7 Al5 O16 Al6 175.1(6) 4 . . . ?
 Al7 Al5 O15 Pb1 129.42(14) 4 . . 3 ?
 Al7 Al5 O15 C22 -48.3(6) 4 . . . ?
 Al7 Al2 O13 Al5 105.2(5) 4 . . . ?
 Al7 Al2 O9 Al3 -31.4(5) 4 . . . ?
 Al7 Al2 O9 Al1 149.39(16) 4 . . . ?
 Al7 Al2 O12 Pb1 -129.92(15) 4 . . . ?
 Al7 Al2 O12 C19 46.0(7) 4 . . . ?
 Al7 O23 C42 O22 8.3(15) . . . . ?
 Al7 O23 C42 C43 -170.5(5) . . . . ?
 S2 C46 C45 C44 177.1(4) . . . . ?
 S2 N2 C51 C50 -97.5(12) . . . . ?
 S2 N2 C52 C53 138.4(11) . . . . ?
 S1 N1 C34 C35 95.3(13) . . . . ?
 S1 N1 C37 C38 134.4(15) . . . . ?
 S1 N1 C37 C40 -171(3) . . . . ?
 S1 C31 C32 C33 -178.0(5) . . . . ?
 Al8 Al8 O18 Al6 169.5(5) 4 . . . ?
 Al8 Al8 O18 Al6 -139.6(3) 3 . . . ?
 Al8 Al8 O18 Al8 50.8(3) 3 . . 4 ?
 Al8 Al8 O19 Al7 72.7(5) 3 . . . ?
 Al8 Al8 O19 Al7 -70.4(5) 4 . . . ?
 Al8 Al8 O21 Pb3 45.1(2) 4 . . . ?
 Al8 Al8 O21 Pb3 -45.6(2) 3 . . . ?
 Al8 Al8 O21 C72 -149.3(11) 4 . . . ?
 Al8 Al8 O21 C72 120.0(11) 3 . . . ?
 Al8 O21 C72 C71 154.9(12) . . . . ?
 Al8 O21 C72 C73 -76.1(16) . . . . ?
 S3 N3 C66 C69 104(2) . . . . ?
 S3 N3 C66 C67 -99(3) . . . . ?
 S3 N3 C65 C64 -104.5(16) . . . . ?
 O14 Al3 O4 C27 55.9(6) . . . . ?
 O14 Al3 O8 Al4 -31.8(4) . . . . ?
 O14 Al3 O8 Al4 154.4(3) . . . 4 ?
 O14 Al3 O9 Al1 -155.2(3) . . . . ?
 O14 Al3 O9 Al2 25.8(4) . . . . ?
 O14 Al5 O13 Al2 40.7(5) . . . . ?
 O14 Al5 O13 Al7 145.6(2) . . . 4 ?
 O14 Al5 O16 Al6 75.7(6) . . . . ?
 O14 Al5 O16 Al7 -99.4(4) . . . 4 ?
 O14 Al5 O15 Pb1 -83.9(2) . . . 3 ?
 O14 Al5 O15 C22 98.5(6) . . . . ?
 O14 Al1 O11 Pb1 -116.5(2) 4 . . . ?
 O14 Al1 O11 Al5 -9.6(2) 4 . . 4 ?
 O14 Al1 O11 Al2 134.8(2) 4 . . . ?
 O14 Al1 O9 Al3 95.0(4) 4 . . . ?
 O14 Al1 O9 Al2 -85.8(3) 4 . . . ?
 O14 Al1 O10 Pb1 80.0(3) 4 . . . ?
 O14 Al1 O10 C16 -102.0(7) 4 . . . ?
 O7 Al4 O8 Al4 -16.6(3) . . . 4 ?
 O7 Al4 O8 Al3 168.4(4) . . . . ?
 O7 Al4 O6 Pb2 1.06(16) . . . . ?
 O7 Al4 O6 C25 -167.2(6) . . . . ?
 O11 Al5 O14 Al3 170.6(4) 3 . . . ?
 O11 Al5 O14 Al1 -10.1(2) 3 . . 3 ?
 O11 Al5 O13 Al2 -34.3(15) 3 . . . ?
 O11 Al5 O13 Al7 70.6(13) 3 . . 4 ?
 O11 Al5 O16 Al6 -2.6(4) 3 . . . ?
 O11 Al5 O16 Al7 -177.8(2) 3 . . 4 ?
 O11 Al5 O15 Pb1 -4.9(2) 3 . . 3 ?
 O11 Al5 O15 C22 177.5(6) 3 . . . ?
 O11 Al1 O9 Al3 170.6(4) . . . . ?
 O11 Al1 O9 Al2 -10.2(2) . . . . ?
 O11 Al1 O10 Pb1 -0.6(2) . . . . ?
 O11 Al1 O10 C16 177.5(7) . . . . ?
 O11 Al2 O13 Al5 33.9(15) . . . . ?
 O11 Al2 O13 Al7 -71.3(13) . . . 4 ?
 O11 Al2 O9 Al3 -170.6(4) . . . . ?
 O11 Al2 O9 Al1 10.2(2) . . . . ?
 O11 Al2 O12 Pb1 3.4(2) . . . . ?
 O11 Al2 O12 C19 179.4(7) . . . . ?
 O4 Al3 O14 Al5 92.6(4) . . . . ?
 O4 Al3 O14 Al1 -86.6(4) . . . 3 ?
 O4 Al3 O8 Al4 89.4(3) . . . . ?
 O4 Al3 O8 Al4 -84.5(3) . . . 4 ?
 O4 Al3 O9 Al1 83.9(4) . . . . ?
 O4 Al3 O9 Al2 -95.1(4) . . . . ?
 O4 C27 C28 C33 167.5(5) . . . . ?
 O4 C27 C28 C29 -13.4(8) . . . . ?
 O8 Al4 O8 Al4 -91.4(3) 3 . . 4 ?
 O8 Al4 O8 Al3 93.6(4) 3 . . . ?
 O8 Al4 O5 Al1 -63.3(3) 3 . . 3 ?
 O8 Al4 O5 Al1 62.8(3) . . . 3 ?
 O8 Al4 O6 Pb2 -78.1(3) . . . . ?
 O8 Al4 O6 Pb2 80.6(3) 3 . . . ?
 O8 Al4 O6 C25 -87.7(6) 3 . . . ?
 O8 Al4 O6 C25 113.7(6) . . . . ?
 O8 Al3 O14 Al5 -147.1(3) . . . . ?
 O8 Al3 O14 Al1 33.7(4) . . . 3 ?
 O8 Al3 O4 C27 -64.5(6) . . . . ?
 O8 Al3 O9 Al1 -33.9(4) . . . . ?
 O8 Al3 O9 Al2 147.0(3) . . . . ?
 O5 Al4 O8 Al4 169.0(2) . . . 4 ?
 O5 Al4 O8 Al3 -6.0(3) . . . . ?
 O5 Al4 O6 Pb2 -179.1(2) . . . . ?
 O5 Al4 O6 C25 12.6(6) . . . . ?
 O5 Al1 O9 Al3 -2.9(4) 4 . . . ?
 O5 Al1 O9 Al2 176.3(2) 4 . . . ?
 O5 Al1 O10 Pb1 179.45(19) 4 . . . ?
 O5 Al1 O10 C16 -2.5(7) 4 . . . ?
 O13 Al5 O14 Al3 1.3(4) . . . . ?
 O13 Al5 O14 Al1 -179.4(2) . . . 3 ?
 O13 Al5 O16 Al6 167.6(4) . . . . ?
 O13 Al5 O16 Al7 -7.5(2) . . . 4 ?
 O13 Al5 O15 Pb1 173.8(2) . . . 3 ?
 O13 Al5 O15 C22 -3.9(7) . . . . ?
 O13 Al2 O9 Al3 -1.2(4) . . . . ?
 O13 Al2 O9 Al1 179.6(2) . . . . ?
 O13 Al2 O12 Pb1 -174.9(2) . . . . ?
 O13 Al2 O12 C19 1.0(7) . . . . ?
 O13 Al7 O23 C42 166.7(7) 3 . . . ?
 O13 Al7 O17 Al2 -10.0(2) 3 . . 3 ?
 O13 Al7 O17 Al6 172.8(4) 3 . . . ?
 O23 Al7 O17 Al2 82.2(3) . . . 3 ?
 O23 Al7 O17 Al6 -95.0(4) . . . . ?
 O23 Al7 O19 Al8 175.8(4) . . . . ?
 O23 C42 C43 C48 -11.0(10) . . . . ?
 O23 C42 C43 C44 167.9(6) . . . . ?
 O17 Al2 O13 Al5 95.5(5) 4 . . . ?
 O17 Al2 O13 Al7 -9.8(2) 4 . . 4 ?
 O17 Al2 O9 Al3 -87.6(5) 4 . . . ?
 O17 Al2 O9 Al1 93.2(4) 4 . . . ?
 O17 Al2 O12 Pb1 -87.1(2) 4 . . . ?
 O17 Al2 O12 C19 88.8(7) 4 . . . ?
 O17 Al6 O18 Al8 -157.5(3) . . . 4 ?
 O17 Al6 O18 Al8 35.4(4) . . . . ?
 O17 Al6 O16 Al5 -20.7(5) . . . . ?
 O17 Al6 O16 Al7 153.1(4) . . . 4 ?
 O17 Al6 O26 C56 59.5(7) . . . . ?
 O17 Al7 O23 C42 81.9(8) . . . . ?
 O17 Al7 O19 Al8 59.1(4) . . . . ?
 O6 Al4 O8 Al4 64.6(3) . . . 4 ?
 O6 Al4 O8 Al3 -110.4(3) . . . . ?
 O6 Al4 O5 Al1 -179.1(3) . . . 3 ?
 O9 Al3 O14 Al5 -25.9(4) . . . . ?
 O9 Al3 O14 Al1 154.9(3) . . . 3 ?
 O9 Al3 O4 C27 177.6(5) . . . . ?
 O9 Al3 O8 Al4 31.7(4) . . . 4 ?
 O9 Al3 O8 Al4 -154.5(3) . . . . ?
 O9 Al1 O11 Pb1 118.6(2) . . . . ?
 O9 Al1 O11 Al5 -134.6(2) . . . 4 ?
 O9 Al1 O11 Al2 9.8(2) . . . . ?
 O9 Al1 O10 Pb1 -81.5(3) . . . . ?
 O9 Al1 O10 C16 96.5(7) . . . . ?
 O9 Al2 O13 Al5 -40.7(5) . . . . ?
 O9 Al2 O13 Al7 -145.9(2) . . . 4 ?
 O9 Al2 O12 Pb1 82.2(2) . . . . ?
 O9 Al2 O12 C19 -101.8(7) . . . . ?
 O18 Al6 O17 Al2 147.2(4) . . . 3 ?
 O18 Al6 O17 Al7 -36.7(4) . . . . ?
 O18 Al6 O16 Al5 -143.1(4) . . . . ?
 O18 Al6 O16 Al7 30.7(5) . . . 4 ?
 O18 Al6 O26 C56 174.7(6) . . . . ?
 O18 Al8 O18 Al6 -96.3(4) 3 . . . ?
 O18 Al8 O18 Al8 94.2(3) 3 . . 4 ?
 O18 Al8 O19 Al7 -59.9(4) . . . . ?
 O18 Al8 O19 Al7 61.9(4) 3 . . . ?
 O18 Al8 O21 Pb3 78.8(3) . . . . ?
 O18 Al8 O21 Pb3 -79.0(3) 3 . . . ?
 O18 Al8 O21 C72 -115.5(11) . . . . ?
 O18 Al8 O21 C72 86.6(11) 3 . . . ?
 O16 Al5 O14 Al3 87.9(5) . . . . ?
 O16 Al5 O14 Al1 -92.8(4) . . . 3 ?
 O16 Al5 O13 Al2 -97.7(5) . . . . ?
 O16 Al5 O13 Al7 7.2(2) . . . 4 ?
 O16 Al5 O15 Pb1 86.6(2) . . . 3 ?
 O16 Al5 O15 C22 -91.1(6) . . . . ?
 O16 Al6 O17 Al2 24.4(5) . . . 3 ?
 O16 Al6 O17 Al7 -159.5(3) . . . . ?
 O16 Al6 O18 Al8 160.2(3) . . . . ?
 O16 Al6 O18 Al8 -32.8(4) . . . 4 ?
 O16 Al6 O26 C56 -66.4(7) . . . . ?
 O16 Al7 O23 C42 -109.1(7) 3 . . . ?
 O16 Al7 O17 Al2 -86.7(3) 3 . . 3 ?
 O16 Al7 O17 Al6 96.2(4) 3 . . . ?
 O16 Al7 O19 Al8 -63.3(4) 3 . . . ?
 O3 C27 C28 C33 -14.9(9) . . . . ?
 O3 C27 C28 C29 164.2(6) . . . . ?
 O10 Al1 O11 Pb1 0.7(2) . . . . ?
 O10 Al1 O11 Al5 107.5(2) . . . 4 ?
 O10 Al1 O11 Al2 -108.1(2) . . . . ?
 O10 Al1 O9 Al3 -104.8(4) . . . . ?
 O10 Al1 O9 Al2 74.4(3) . . . . ?
 O19 Al7 O23 C42 -13.8(7) . . . . ?
 O19 Al7 O17 Al2 177.2(2) . . . 3 ?
 O19 Al7 O17 Al6 0.1(4) . . . . ?
 O19 Al8 O18 Al6 2.0(4) . . . . ?
 O19 Al8 O18 Al8 -167.5(3) . . . 4 ?
 O19 Al8 O21 Pb3 -179.4(2) . . . . ?
 O19 Al8 O21 C72 -13.8(11) . . . . ?
 O26 Al6 O17 Al2 -101.7(4) . . . 3 ?
 O26 Al6 O17 Al7 74.4(4) . . . . ?
 O26 Al6 O18 Al8 -78.4(4) . . . . ?
 O26 Al6 O18 Al8 88.6(4) . . . 4 ?
 O26 Al6 O16 Al5 102.0(4) . . . . ?
 O26 Al6 O16 Al7 -84.2(4) . . . 4 ?
 O26 C56 C57 C58 3.2(10) . . . . ?
 O26 C56 C57 C62 -178.4(6) . . . . ?
 O15 Al5 O14 Al3 -105.8(4) . . . . ?
 O15 Al5 O14 Al1 73.6(3) . . . 3 ?
 O15 Al5 O13 Al2 152.8(4) . . . . ?
 O15 Al5 O13 Al7 -102.4(2) . . . 4 ?
 O15 Al5 O16 Al6 -90.5(4) . . . . ?
 O15 Al5 O16 Al7 94.3(3) . . . 4 ?
 O12 Al2 O13 Al5 -154.7(4) . . . . ?
 O12 Al2 O13 Al7 100.1(2) . . . 4 ?
 O12 Al2 O9 Al3 107.0(4) . . . . ?
 O12 Al2 O9 Al1 -72.3(3) . . . . ?
 O27 C56 C57 C58 -174.1(7) . . . . ?
 O27 C56 C57 C62 4.2(11) . . . . ?
 O20 Al8 O18 Al6 -172.5(4) . . . . ?
 O20 Al8 O18 Al8 18.0(3) . . . 4 ?
 O20 Al8 O21 Pb3 -0.24(19) . . . . ?
 O20 Al8 O21 C72 165.4(11) . . . . ?
 O21 Al8 O18 Al6 106.8(4) . . . . ?
 O21 Al8 O18 Al8 -62.7(4) . . . 4 ?
 O21 Al8 O19 Al7 -179.5(4) . . . . ?
 O25 S2 C46 C47 -8.9(5) . . . . ?
 O25 S2 C46 C45 174.1(4) . . . . ?
 O25 S2 N2 C51 44.5(8) . . . . ?
 O25 S2 N2 C52 -164.6(7) . . . . ?
 O2 S1 N1 C34 3.5(10) . . . . ?
 O2 S1 N1 C37 172.9(10) . . . . ?
 O2 S1 C31 C30 34.5(5) . . . . ?
 O2 S1 C31 C32 -147.5(5) . . . . ?
 O22 C42 C43 C48 170.1(8) . . . . ?
 O22 C42 C43 C44 -11.0(11) . . . . ?
 C27 C28 C29 C30 -179.1(6) . . . . ?
 O1 S1 N1 C34 -127.6(9) . . . . ?
 O1 S1 N1 C37 41.8(11) . . . . ?
 O1 S1 C31 C30 162.5(6) . . . . ?
 O1 S1 C31 C32 -19.5(7) . . . . ?
 O24 S2 C46 C47 -138.0(4) . . . . ?
 O24 S2 C46 C45 45.0(5) . . . . ?
 O24 S2 N2 C51 174.3(7) . . . . ?
 O24 S2 N2 C52 -34.9(8) . . . . ?
 C56 C57 C62 C61 -178.3(7) . . . . ?
 C42 C43 C48 C47 178.9(7) . . . . ?
 C42 C43 C44 C45 -178.9(6) . . . . ?
 N1 S1 C31 C30 -78.8(5) . . . . ?
 N1 S1 C31 C32 99.2(5) . . . . ?
 N1 C34 C35 C36 -174.7(16) . . . . ?
 N1 C37 C38 C39 -62(3) . . . . ?
 N1 C37 C40 C41 -70(7) . . . . ?
 C43 C48 C47 C46 0.0 . . . . ?
 C48 C43 C44 C45 0.0 . . . . ?
 C48 C47 C46 S2 -177.0(5) . . . . ?
 C48 C47 C46 C45 0.0 . . . . ?
 C47 C46 C45 C44 0.0 . . . . ?
 C46 S2 N2 C51 -70.1(8) . . . . ?
 C46 S2 N2 C52 80.8(8) . . . . ?
 C46 C45 C44 C43 0.0 . . . . ?
 C44 C43 C48 C47 0.0 . . . . ?
 N2 S2 C46 C47 106.8(5) . . . . ?
 N2 S2 C46 C45 -70.2(5) . . . . ?
 N2 C51 C50 C49 -176.4(13) . . . . ?
 N2 C52 C53 C55 -63(2) . . . . ?
 N2 C52 C53 C54 -169(3) . . . . ?
 C30 C31 C32 C33 0.0 . . . . ?
 C31 S1 N1 C34 117.3(9) . . . . ?
 C31 S1 N1 C37 -73.3(11) . . . . ?
 C31 C30 C29 C28 0.0 . . . . ?
 C31 C32 C33 C28 0.0 . . . . ?
 C32 C33 C28 C27 179.1(6) . . . . ?
 C32 C33 C28 C29 0.0 . . . . ?
 C33 C28 C29 C30 0.0 . . . . ?
 C29 C30 C31 S1 178.0(5) . . . . ?
 C29 C30 C31 C32 0.0 . . . . ?
 N3 S3 C60 C59 -73.5(8) . . . . ?
 N3 S3 C60 C61 105.7(7) . . . . ?
 N3 C66 C69 C70 -164(2) . . . . ?
 N3 C66 C67 C68 -162(4) . . . . ?
 N3 C65 C64 C63 175.7(18) . . . . ?
 C34 N1 C37 C38 -56.0(18) . . . . ?
 C34 N1 C37 C40 -2(3) . . . . ?
 O28 S3 N3 C66 -161.0(11) . . . . ?
 O28 S3 N3 C65 36.8(11) . . . . ?
 O28 S3 C60 C59 171.3(7) . . . . ?
 O28 S3 C60 C61 -9.4(7) . . . . ?
 C59 C58 C57 C56 178.3(7) . . . . ?
 C59 C58 C57 C62 0.0 . . . . ?
 C58 C59 C60 S3 179.2(6) . . . . ?
 C58 C59 C60 C61 0.0 . . . . ?
 C58 C57 C62 C61 0.0 . . . . ?
 C57 C62 C61 C60 0.0 . . . . ?
 C62 C61 C60 S3 -179.3(5) . . . . ?
 C62 C61 C60 C59 0.0 . . . . ?
 C60 S3 N3 C66 81.6(12) . . . . ?
 C60 S3 N3 C65 -80.6(11) . . . . ?
 C60 C59 C58 C57 0.0 . . . . ?
 C51 N2 C52 C53 -71.2(14) . . . . ?
 C52 N2 C51 C50 111.4(13) . . . . ?
 C66 N3 C65 C64 93.6(19) . . . . ?
 C37 N1 C34 C35 -74.2(15) . . . . ?
 O29 S3 N3 C66 -14.8(13) . . . . ?
 O29 S3 N3 C65 -177.0(12) . . . . ?
 O29 S3 C60 C59 25.7(10) . . . . ?
 O29 S3 C60 C61 -155.0(9) . . . . ?
 C65 N3 C66 C69 -96(2) . . . . ?
 C65 N3 C66 C67 62(4) . . . . ?
 C14 C13 C12 C11 0.0 . . . . ?
 C13 C14 C9 C10 0.0 . . . . ?
 C13 C14 C9 C8 -179.5(8) . . . . ?
 C13 C12 C11 C10 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C12 C11 C10 Cl4 179.6(7) . . . . ?
 C11 C10 C9 C14 0.0 . . . . ?
 C11 C10 C9 C8 179.4(8) . . . . ?
 C9 C14 C13 C12 0.0 . . . . ?
 Cl1 C7 C2 C3 -179.9(4) . . . . ?
 Cl1 C7 C2 C1 0.2(12) . . . . ?
 Cl2 C3 C4 C5 178.5(9) . . . . ?
 C6 C7 C2 C3 0.0 . . . . ?
 C6 C7 C2 C1 -179.9(12) . . . . ?
 C7 C6 C5 C4 0.0 . . . . ?
 C7 C2 C3 Cl2 -178.3(10) . . . . ?
 C7 C2 C3 C4 0.0 . . . . ?
 C2 C3 C4 C5 0.0 . . . . ?
 C3 C4 C5 C6 0.0 . . . . ?
 C5 C6 C7 Cl1 179.9(4) . . . . ?
 C5 C6 C7 C2 0.0 . . . . ?
 Cl4 C10 C9 C14 -179.6(7) . . . . ?
 Cl4 C10 C9 C8 -0.1(9) . . . . ?
 C1 C2 C3 Cl2 1.6(11) . . . . ?
 C1 C2 C3 C4 179.9(12) . . . . ?
 Cl3 C14 C13 C12 179.6(7) . . . . ?
 Cl3 C14 C9 C10 -179.6(7) . . . . ?
 Cl3 C14 C9 C8 1.0(11) . . . . ?

_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 0.065 0.260 0.152 13.6 0.0 ?
 2 0.113 0.378 0.039 22.1 0.0 ?
 3 0.122 0.113 0.039 22.1 0.0 ?
 4 0.250 0.750 0.000 185.8 58.5 ?
 5 0.250 0.250 0.618 85.5 12.7 ?
 6 0.240 0.065 0.152 13.6 0.0 ?
 7 0.260 0.435 0.152 13.6 0.0 ?
 8 0.387 0.122 0.039 22.1 0.0 ?
 9 0.378 0.387 0.039 22.1 0.0 ?
 10 0.435 0.240 0.152 13.6 0.0 ?
 11 0.565 0.760 0.848 13.6 0.0 ?
 12 0.613 0.878 0.961 22.1 0.0 ?
 13 0.622 0.613 0.961 22.1 0.0 ?
 14 0.750 0.250 1.000 185.8 58.5 ?
 15 0.750 0.750 0.382 85.5 12.7 ?
 16 0.740 0.565 0.848 13.6 0.0 ?
 17 0.760 0.935 0.848 13.6 0.0 ?
 18 0.887 0.622 0.961 22.1 0.0 ?
 19 0.878 0.887 0.961 22.1 0.0 ?
 20 0.935 0.740 0.848 13.6 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  3.230
_oxdiff_exptl_absorpt_empirical_full_min  0.392
# start Validation Reply Form
_vrf_PLAT971_SAlOC-1@G7
;
PROBLEM:  Check Calcd Resid. Dens.  0.72Ang From Pb2             3.57 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_PLAT973_SAlOC-1@G7
;
PROBLEM:  Check Calcd Positive Resid. Density on       Pb2       3.36 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
