 
data_framework
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'I44 Pb18, (C4 H6 O2)x, (C H6 N)y' 
_chemical_formula_sum
 'I75 Pb50' 
_chemical_formula_weight          19875.41

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'I'  'I'  -0.0340   3.1360
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pb'  'Pb'  -9.9000   4.0740
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            215
_space_group_name_H-M_alt         'P -4 3 m'
_space_group_name_Hall            'P -4 2 3'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, z'
 '-y, -x, z'
 'y, -x, -z'
 '-y, x, -z'
 'x, z, y'
 '-x, z, -y'
 '-x, -z, y'
 'x, -z, -y'
 'z, y, x'
 'z, -y, -x'
 '-z, y, -x'
 '-z, -y, x'
 
_cell_length_a                    23.290(3)
_cell_length_b                    23.290(3)
_cell_length_c                    23.290(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      12633(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     600 
_cell_measurement_theta_min       3.9 
_cell_measurement_theta_max       36.9 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     2.613          
_exptl_crystal_F_000              8075
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.050
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     19.723
_shelx_estimated_absorpt_T_min    0.439
_shelx_estimated_absorpt_T_max    0.439
_exptl_absorpt_correction_type    'multi-scan'          
_exptl_absorpt_correction_T_min   0.430                 
_exptl_absorpt_correction_T_max   0.430                 
_exptl_absorpt_process_details    'Scala (Evans, 2006)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.96990
_diffrn_radiation_type            synchrotron        
_diffrn_source                    ?                                         
_diffrn_measurement_device_type   'Rayonix SX165 CCD' 
_diffrn_measurement_method        '/f scan'           
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             45340
_diffrn_reflns_av_unetI/netI      0.1641
_diffrn_reflns_av_R_equivalents   0.2179
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          3.775
_diffrn_reflns_theta_max          38.428
_diffrn_reflns_theta_full         35.587
_diffrn_measured_fraction_theta_max   0.970
_diffrn_measured_fraction_theta_full  0.977
_diffrn_reflns_Laue_measured_fraction_max    0.970
_diffrn_reflns_Laue_measured_fraction_full   0.977
_diffrn_reflns_point_group_measured_fraction_max   0.965
_diffrn_reflns_point_group_measured_fraction_full  0.980
_reflns_number_total              4982
_reflns_number_gt                 2092
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.854
_reflns_Friedel_fraction_max      0.959
_reflns_Friedel_fraction_full     0.982
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
 
_computing_data_collection        'Marccd (Doyle, 2011)'         
_computing_cell_refinement        'iMosflm (Battye et al., 2011)'
_computing_data_reduction         'iMosflm'                      
_computing_structure_solution     'SHELXT (Sheldrick, 2015)'     
_computing_structure_refinement   'SHELXL (Sheldrick, 2015)'     
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2015)'    
_computing_publication_material   'SHELXTL'                      
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      difmap
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        ?
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 600 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    0.4(4)
_chemical_absolute_configuration  unk
_refine_ls_number_reflns          4982
_refine_ls_number_parameters      100
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2553
_refine_ls_R_factor_gt            0.1475
_refine_ls_wR_factor_ref          0.3698
_refine_ls_wR_factor_gt           0.2963
_refine_ls_goodness_of_fit_ref    0.972
_refine_ls_restrained_S_all       0.972
_refine_ls_shift/su_max           0.009
_refine_ls_shift/su_mean          0.009
 
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 1.0000 0.0000 0.0000 0.0923(17) Uani 0.606(3) 24 d S T P . .
Pb2 Pb 1.0000 0.28731(7) 0.0000 0.0991(5) Uani 1 4 d S T P . .
Pb3 Pb 1.00015(8) 0.14691(3) 0.14691(3) 0.0644(3) Uani 1 2 d S T P . .
I1A I 1.0000 0.12918(7) 0.0000 0.0400(4) Uani 0.606(3) 4 d S T P . .
I1B I 1.0000 0.14648(11) 0.0000 0.0400(4) Uani 0.394(3) 4 d S T P . .
I2 I 1.0000 0.41377(11) 0.0000 0.1603(13) Uani 1 4 d S T P . .
I3 I 1.00140(13) 0.27796(4) 0.14091(5) 0.0950(4) Uani 1 1 d . . . . .
I4 I 0.85977(5) 0.14023(5) 0.14023(5) 0.0511(5) Uani 1 6 d S T P . .
I5 I 1.13910(8) 0.13910(8) 0.13910(8) 0.0966(10) Uani 1 6 d S T P . .
Pb6 Pb 0.5000 0.5000 0.5000 0.10000(0) Uani 0.0002 24 d S T P . .
I6 I 0.5000 0.5000 0.5000 0.0949(16) Uani 1 24 d S T P . .
Pb7 Pb 0.5000 0.5000 0.3535 0.0624(3) Uani 1 4 d S T P . .
I7 I 0.5000 0.5000 0.3535 0.100 Uani 0 4 d S T P . .
Pb8 Pb 0.6385 0.4985 0.3615 0.1073(6) Uani 0.698(3) 2 d S T . . .
I8 I 0.6385 0.4985 0.3615 0.1073(10) Uani 0.180(3) 2 d S T . . .
Pb9 Pb 0.5000 0.5000 0.2226 0.1321(8) Uani 0.631(12) 4 d S T P . .
I9 I 0.5000 0.5000 0.2226 0.1321(8) Uani 0.369(12) 4 d S T P . .
Pb10 Pb 0.3506 0.3506 0.3506 0.0799(10) Uani 0.552(4) 6 d S T . . .
I10 I 0.3506 0.3506 0.3506 0.100 Uani 0.0001 6 d S T P . .
Pb11 Pb 0.3491 0.5015 0.2051 0.0871(8) Uani 0.3004(14) 1 d . . . . .
I11 I 0.3491 0.5015 0.2051 0.100 Uani 0 1 d . . P . .
Pb12 Pb 0.3560 0.3560 0.2163 0.1524(15) Uani 0.240(5) 2 d S T . . .
I12 I 0.3560 0.3560 0.2163 0.1524(17) Uani 0.266(5) 2 d S T . . .
Pb13 Pb 0.6502 0.3498 0.3498 0.0843(11) Uani 0.579(5) 6 d S T . . .
I13 I 0.6502 0.3498 0.3498 0.100 Uani 0.0001 6 d S T P . .
Pb14 Pb 0.2144 0.5014 0.2144 0.123(2) Uani 0.163(2) 2 d S T . . .
I14 I 0.2144 0.5014 0.2144 0.1227(12) Uani 0.051(3) 2 d S T . . .
Pb15 Pb 0.6465 0.2185 0.3535 0.100 Uani 0 2 d S T P . .
I15 I 0.6465 0.2185 0.3535 0.100 Uani 0.457(4) 2 d S T . . .
Pb16 Pb 0.3487 0.5023 0.0783 0.122(3) Uani 0.1200(19) 1 d . . . . .
I16 I 0.3487 0.5023 0.0783 0.122(2) Uani 0.068(3) 1 d . . . . .
Pb17 Pb 0.5000 0.5000 0.0624 0.100 Uani 0 4 d S T P . .
I17 I 0.5000 0.5000 0.0624 0.099(3) Uani 0.139(4) 4 d S T . . .
I18 I 0.1591(5) 0.3049(8) 0.1591(5) 0.043(5) Uani 0.066(3) 2 d S T . . .
 
 
_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 I1A 3.0087(17) . ?
Pb1 I1A 3.0087(17) 10_656 ?
Pb1 I1A 3.0087(17) 9_654 ?
Pb1 I1A 3.0087(17) 2_755 ?
Pb1 I1A 3.0087(17) 5_645 ?
Pb1 I1A 3.0087(17) 6_665 ?
Pb1 I1B 3.411(3) . ?
Pb1 I1B 3.411(3) 10_656 ?
Pb1 I1B 3.411(3) 2_755 ?
Pb1 I1B 3.411(3) 5_645 ?
Pb1 I1B 3.411(3) 6_665 ?
Pb1 I1B 3.411(3) 9_654 ?
Pb2 I2 2.945(3) . ?
Pb2 I1B 3.280(3) . ?
Pb2 I3 3.2891(11) 23_656 ?
Pb2 I3 3.2891(11) 3_755 ?
Pb2 I3 3.2891(11) 21_654 ?
Pb2 I3 3.2892(11) . ?
Pb3 I3 3.0555(12) 17 ?
Pb3 I3 3.0555(12) . ?
Pb3 I5 3.246(3) . ?
Pb3 I4 3.277(2) . ?
Pb3 I1B 3.4214(7) . ?
Pb3 I1B 3.4214(7) 5_645 ?
I1B Pb3 3.4213(7) 10_656 ?
I1B Pb3 3.4213(7) 9_654 ?
I1B Pb3 3.4213(7) 3_755 ?
I4 Pb3 3.277(2) 10_656 ?
I4 Pb3 3.277(2) 7_665 ?
I5 Pb3 3.246(3) 5_645 ?
I5 Pb3 3.246(3) 9_654 ?
Pb6 I7 3.4124(4) . ?
Pb6 Pb7 3.4124(4) . ?
Pb6 Pb7 3.4125(4) 11_566 ?
Pb6 Pb7 3.4125(4) 3_656 ?
Pb6 Pb7 3.4125(4) 5 ?
Pb6 Pb7 3.4125(4) 7_665 ?
Pb6 Pb7 3.4125(4) 9 ?
I6 Pb7 3.4124(4) . ?
I6 Pb7 3.4125(4) 11_566 ?
I6 Pb7 3.4125(4) 3_656 ?
I6 Pb7 3.4125(4) 5 ?
I6 Pb7 3.4125(4) 7_665 ?
I6 Pb7 3.4125(4) 9 ?
Pb7 I9 3.0480(4) . ?
Pb7 Pb9 3.0480(4) . ?
Pb7 I8 3.2310(4) 11_566 ?
Pb7 Pb8 3.2310(4) 11_566 ?
Pb7 I8 3.2310(4) 10_656 ?
Pb7 I8 3.2310(4) 2_665 ?
Pb7 Pb8 3.2310(4) 10_656 ?
Pb7 Pb8 3.2310(4) 2_665 ?
Pb7 Pb8 3.2310(4) . ?
Pb7 I8 3.2310(4) . ?
I7 I9 3.0480(4) . ?
I7 Pb9 3.0480(4) . ?
I7 Pb8 3.2310(4) 11_566 ?
I7 Pb8 3.2310(4) 10_656 ?
I7 Pb8 3.2310(4) 2_665 ?
I7 Pb8 3.2310(4) . ?
Pb8 Pb7 3.2310(4) 7_665 ?
Pb8 Pb13 3.4844(4) . ?
Pb8 Pb10 3.5319(4) 2_665 ?
Pb8 Pb11 3.6550(4) 24_665 ?
Pb8 Pb11 3.6550(4) 2_665 ?
I8 Pb7 3.2310(4) 7_665 ?
Pb9 Pb11 3.5392(4) 13 ?
Pb9 Pb11 3.5392(4) 14_665 ?
Pb9 Pb11 3.5392(4) 2_665 ?
Pb9 Pb11 3.5392(4) . ?
Pb10 I12 3.1328(4) 9 ?
Pb10 I12 3.1328(4) 5 ?
Pb10 Pb12 3.1328(4) 9 ?
Pb10 Pb12 3.1328(4) 5 ?
Pb10 Pb12 3.1328(4) . ?
Pb10 I12 3.1328(4) . ?
Pb10 Pb8 3.5321(4) 6_566 ?
Pb10 Pb8 3.5321(4) 10_656 ?
Pb10 Pb8 3.5321(4) 2_665 ?
I10 I12 3.1328(4) 9 ?
I10 I12 3.1328(4) 5 ?
I10 Pb12 3.1328(4) 9 ?
I10 Pb12 3.1328(4) 5 ?
I10 Pb12 3.1328(4) . ?
I10 I12 3.1328(4) . ?
Pb11 I16 2.9535(3) . ?
Pb11 Pb16 2.9535(3) . ?
Pb11 I14 3.1438(4) . ?
Pb11 Pb14 3.1438(4) . ?
Pb11 I15 3.3919(4) 5 ?
Pb11 I12 3.4036(4) . ?
Pb11 Pb12 3.4036(4) . ?
Pb11 Pb8 3.6550(4) 2_665 ?
I11 I16 2.9535(3) . ?
I11 Pb16 2.9535(3) . ?
I11 Pb14 3.1438(4) . ?
I11 I14 3.1438(4) . ?
I11 Pb12 3.4036(4) . ?
Pb12 Pb11 3.4035(4) 13 ?
I12 Pb11 3.4035(4) 13 ?
Pb13 I15 3.0600(4) . ?
Pb13 Pb15 3.0600(4) . ?
Pb13 I15 3.0600(4) 10_656 ?
Pb13 I15 3.0600(3) 7_665 ?
Pb13 Pb8 3.4843(4) 7_665 ?
Pb13 Pb8 3.4843(4) 10_656 ?
I13 I15 3.0600(4) . ?
I13 Pb15 3.0600(4) . ?
I13 I15 3.0600(4) 10_656 ?
I13 I15 3.0600(3) 7_665 ?
Pb14 Pb11 3.1438(4) 21 ?
I14 Pb11 3.1438(4) 21 ?
Pb15 Pb11 3.3921(4) 9 ?
Pb15 Pb11 3.3921(4) 18_656 ?
I15 Pb11 3.3921(4) 9 ?
I15 Pb11 3.3921(4) 18_656 ?
Pb16 Pb17 3.5429(4) . ?
Pb16 Pb16 3.6470(4) 4_565 ?
Pb17 I17 2.9049(3) 3_655 ?
I17 I17 2.9049(3) 3_655 ?
 
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
I1A Pb1 I1A 90.0 . 10_656 ?
I1A Pb1 I1A 90.0 . 9_654 ?
I1A Pb1 I1A 180.0 10_656 9_654 ?
I1A Pb1 I1A 180.0 . 2_755 ?
I1A Pb1 I1A 90.0 10_656 2_755 ?
I1A Pb1 I1A 90.0 9_654 2_755 ?
I1A Pb1 I1A 90.0 . 5_645 ?
I1A Pb1 I1A 90.0 10_656 5_645 ?
I1A Pb1 I1A 90.0 9_654 5_645 ?
I1A Pb1 I1A 90.0 2_755 5_645 ?
I1A Pb1 I1A 90.0 . 6_665 ?
I1A Pb1 I1A 90.0 10_656 6_665 ?
I1A Pb1 I1A 90.0 9_654 6_665 ?
I1A Pb1 I1A 90.0 2_755 6_665 ?
I1A Pb1 I1A 180.0 5_645 6_665 ?
I1A Pb1 I1B 0.0 . . ?
I1A Pb1 I1B 90.0 10_656 . ?
I1A Pb1 I1B 90.0 9_654 . ?
I1A Pb1 I1B 180.0 2_755 . ?
I1A Pb1 I1B 90.0 5_645 . ?
I1A Pb1 I1B 90.0 6_665 . ?
I1A Pb1 I1B 90.0 . 10_656 ?
I1A Pb1 I1B 0.0 10_656 10_656 ?
I1A Pb1 I1B 180.0 9_654 10_656 ?
I1A Pb1 I1B 90.0 2_755 10_656 ?
I1A Pb1 I1B 90.0 5_645 10_656 ?
I1A Pb1 I1B 90.0 6_665 10_656 ?
I1B Pb1 I1B 90.0 . 10_656 ?
I1A Pb1 I1B 180.0 . 2_755 ?
I1A Pb1 I1B 90.0 10_656 2_755 ?
I1A Pb1 I1B 90.0 9_654 2_755 ?
I1A Pb1 I1B 0.0 2_755 2_755 ?
I1A Pb1 I1B 90.0 5_645 2_755 ?
I1A Pb1 I1B 90.0 6_665 2_755 ?
I1B Pb1 I1B 180.0 . 2_755 ?
I1B Pb1 I1B 90.0 10_656 2_755 ?
I1A Pb1 I1B 90.0 . 5_645 ?
I1A Pb1 I1B 90.0 10_656 5_645 ?
I1A Pb1 I1B 90.0 9_654 5_645 ?
I1A Pb1 I1B 90.0 2_755 5_645 ?
I1A Pb1 I1B 0.0 5_645 5_645 ?
I1A Pb1 I1B 180.0 6_665 5_645 ?
I1B Pb1 I1B 90.0 . 5_645 ?
I1B Pb1 I1B 90.0 10_656 5_645 ?
I1B Pb1 I1B 90.0 2_755 5_645 ?
I1A Pb1 I1B 90.0 . 6_665 ?
I1A Pb1 I1B 90.0 10_656 6_665 ?
I1A Pb1 I1B 90.0 9_654 6_665 ?
I1A Pb1 I1B 90.0 2_755 6_665 ?
I1A Pb1 I1B 180.0 5_645 6_665 ?
I1A Pb1 I1B 0.0 6_665 6_665 ?
I1B Pb1 I1B 90.0 . 6_665 ?
I1B Pb1 I1B 90.0 10_656 6_665 ?
I1B Pb1 I1B 90.0 2_755 6_665 ?
I1B Pb1 I1B 180.0 5_645 6_665 ?
I1A Pb1 I1B 90.0 . 9_654 ?
I1A Pb1 I1B 180.0 10_656 9_654 ?
I1A Pb1 I1B 0.0 9_654 9_654 ?
I1A Pb1 I1B 90.0 2_755 9_654 ?
I1A Pb1 I1B 90.0 5_645 9_654 ?
I1A Pb1 I1B 90.0 6_665 9_654 ?
I1B Pb1 I1B 90.0 . 9_654 ?
I1B Pb1 I1B 180.0 10_656 9_654 ?
I1B Pb1 I1B 90.0 2_755 9_654 ?
I1B Pb1 I1B 90.0 5_645 9_654 ?
I1B Pb1 I1B 90.0 6_665 9_654 ?
I2 Pb2 I1B 180.0 . . ?
I2 Pb2 I3 93.80(3) . 23_656 ?
I1B Pb2 I3 86.20(3) . 23_656 ?
I2 Pb2 I3 93.80(3) . 3_755 ?
I1B Pb2 I3 86.20(3) . 3_755 ?
I3 Pb2 I3 88.62(10) 23_656 3_755 ?
I2 Pb2 I3 93.80(3) . 21_654 ?
I1B Pb2 I3 86.20(3) . 21_654 ?
I3 Pb2 I3 172.41(6) 23_656 21_654 ?
I3 Pb2 I3 90.88(10) 3_755 21_654 ?
I2 Pb2 I3 93.80(3) . . ?
I1B Pb2 I3 86.20(3) . . ?
I3 Pb2 I3 90.88(10) 23_656 . ?
I3 Pb2 I3 172.41(6) 3_755 . ?
I3 Pb2 I3 88.61(10) 21_654 . ?
I3 Pb3 I3 95.23(5) 17 . ?
I3 Pb3 I5 92.52(8) 17 . ?
I3 Pb3 I5 92.52(8) . . ?
I3 Pb3 I4 93.14(7) 17 . ?
I3 Pb3 I4 93.14(7) . . ?
I5 Pb3 I4 171.61(6) . . ?
I3 Pb3 I1B 177.17(5) 17 . ?
I3 Pb3 I1B 87.55(5) . . ?
I5 Pb3 I1B 86.84(5) . . ?
I4 Pb3 I1B 87.21(4) . . ?
I3 Pb3 I1B 87.55(5) 17 5_645 ?
I3 Pb3 I1B 177.17(5) . 5_645 ?
I5 Pb3 I1B 86.84(5) . 5_645 ?
I4 Pb3 I1B 87.21(4) . 5_645 ?
I1B Pb3 I1B 89.67(9) . 5_645 ?
Pb2 I1B Pb1 180.0 . . ?
Pb2 I1B Pb3 89.83(4) . 10_656 ?
Pb1 I1B Pb3 90.17(4) . 10_656 ?
Pb2 I1B Pb3 89.83(4) . 9_654 ?
Pb1 I1B Pb3 90.17(4) . 9_654 ?
Pb3 I1B Pb3 179.67(9) 10_656 9_654 ?
Pb2 I1B Pb3 89.83(4) . 3_755 ?
Pb1 I1B Pb3 90.17(4) . 3_755 ?
Pb3 I1B Pb3 89.88(7) 10_656 3_755 ?
Pb3 I1B Pb3 90.12(7) 9_654 3_755 ?
Pb2 I1B Pb3 89.83(4) . . ?
Pb1 I1B Pb3 90.17(4) . . ?
Pb3 I1B Pb3 90.12(7) 10_656 . ?
Pb3 I1B Pb3 89.88(7) 9_654 . ?
Pb3 I1B Pb3 179.67(9) 3_755 . ?
Pb3 I3 Pb2 96.41(4) . . ?
Pb3 I4 Pb3 95.30(5) . 10_656 ?
Pb3 I4 Pb3 95.30(5) . 7_665 ?
Pb3 I4 Pb3 95.30(5) 10_656 7_665 ?
Pb3 I5 Pb3 96.23(7) 5_645 9_654 ?
Pb3 I5 Pb3 96.23(7) 5_645 . ?
Pb3 I5 Pb3 96.23(7) 9_654 . ?
I7 Pb6 Pb7 0.0 . . ?
I7 Pb6 Pb7 90.0 . 11_566 ?
Pb7 Pb6 Pb7 90.0 . 11_566 ?
I7 Pb6 Pb7 180.0 . 3_656 ?
Pb7 Pb6 Pb7 180.0 . 3_656 ?
Pb7 Pb6 Pb7 90.0 11_566 3_656 ?
I7 Pb6 Pb7 90.0 . 5 ?
Pb7 Pb6 Pb7 90.0 . 5 ?
Pb7 Pb6 Pb7 90.0 11_566 5 ?
Pb7 Pb6 Pb7 90.0 3_656 5 ?
I7 Pb6 Pb7 90.0 . 7_665 ?
Pb7 Pb6 Pb7 90.0 . 7_665 ?
Pb7 Pb6 Pb7 90.0 11_566 7_665 ?
Pb7 Pb6 Pb7 90.0 3_656 7_665 ?
Pb7 Pb6 Pb7 180.0 5 7_665 ?
I7 Pb6 Pb7 90.0 . 9 ?
Pb7 Pb6 Pb7 90.0 . 9 ?
Pb7 Pb6 Pb7 180.0 11_566 9 ?
Pb7 Pb6 Pb7 90.0 3_656 9 ?
Pb7 Pb6 Pb7 90.0 5 9 ?
Pb7 Pb6 Pb7 90.0 7_665 9 ?
Pb7 I6 Pb7 90.0 . 11_566 ?
Pb7 I6 Pb7 180.0 . 3_656 ?
Pb7 I6 Pb7 90.0 11_566 3_656 ?
Pb7 I6 Pb7 90.0 . 5 ?
Pb7 I6 Pb7 90.0 11_566 5 ?
Pb7 I6 Pb7 90.0 3_656 5 ?
Pb7 I6 Pb7 90.0 . 7_665 ?
Pb7 I6 Pb7 90.0 11_566 7_665 ?
Pb7 I6 Pb7 90.0 3_656 7_665 ?
Pb7 I6 Pb7 180.0 5 7_665 ?
Pb7 I6 Pb7 90.0 . 9 ?
Pb7 I6 Pb7 180.0 11_566 9 ?
Pb7 I6 Pb7 90.0 3_656 9 ?
Pb7 I6 Pb7 90.0 5 9 ?
Pb7 I6 Pb7 90.0 7_665 9 ?
I9 Pb7 Pb9 0.0 . . ?
I9 Pb7 I8 93.3 . 11_566 ?
Pb9 Pb7 I8 93.3 . 11_566 ?
I9 Pb7 Pb8 93.3 . 11_566 ?
Pb9 Pb7 Pb8 93.3 . 11_566 ?
I8 Pb7 Pb8 0.0 11_566 11_566 ?
I9 Pb7 I8 93.3 . 10_656 ?
Pb9 Pb7 I8 93.3 . 10_656 ?
I8 Pb7 I8 173.4 11_566 10_656 ?
Pb8 Pb7 I8 173.4 11_566 10_656 ?
I9 Pb7 I8 93.3 . 2_665 ?
Pb9 Pb7 I8 93.3 . 2_665 ?
I8 Pb7 I8 88.6 11_566 2_665 ?
Pb8 Pb7 I8 88.6 11_566 2_665 ?
I8 Pb7 I8 91.0 10_656 2_665 ?
I9 Pb7 Pb8 93.3 . 10_656 ?
Pb9 Pb7 Pb8 93.3 . 10_656 ?
I8 Pb7 Pb8 173.4 11_566 10_656 ?
Pb8 Pb7 Pb8 173.4 11_566 10_656 ?
I8 Pb7 Pb8 0.0 10_656 10_656 ?
I8 Pb7 Pb8 91.0 2_665 10_656 ?
I9 Pb7 Pb8 93.3 . 2_665 ?
Pb9 Pb7 Pb8 93.3 . 2_665 ?
I8 Pb7 Pb8 88.6 11_566 2_665 ?
Pb8 Pb7 Pb8 88.6 11_566 2_665 ?
I8 Pb7 Pb8 91.0 10_656 2_665 ?
I8 Pb7 Pb8 0.0 2_665 2_665 ?
Pb8 Pb7 Pb8 91.0 10_656 2_665 ?
I9 Pb7 Pb8 93.3 . . ?
Pb9 Pb7 Pb8 93.3 . . ?
I8 Pb7 Pb8 91.0 11_566 . ?
Pb8 Pb7 Pb8 91.0 11_566 . ?
I8 Pb7 Pb8 88.6 10_656 . ?
I8 Pb7 Pb8 173.4 2_665 . ?
Pb8 Pb7 Pb8 88.6 10_656 . ?
Pb8 Pb7 Pb8 173.4 2_665 . ?
I9 Pb7 I8 93.3 . . ?
Pb9 Pb7 I8 93.3 . . ?
I8 Pb7 I8 91.0 11_566 . ?
Pb8 Pb7 I8 91.0 11_566 . ?
I8 Pb7 I8 88.6 10_656 . ?
I8 Pb7 I8 173.4 2_665 . ?
Pb8 Pb7 I8 88.6 10_656 . ?
Pb8 Pb7 I8 173.4 2_665 . ?
Pb8 Pb7 I8 0.0 . . ?
I9 Pb7 Pb6 180.0 . . ?
Pb9 Pb7 Pb6 180.0 . . ?
I8 Pb7 Pb6 86.7 11_566 . ?
Pb8 Pb7 Pb6 86.7 11_566 . ?
I8 Pb7 Pb6 86.7 10_656 . ?
I8 Pb7 Pb6 86.7 2_665 . ?
Pb8 Pb7 Pb6 86.7 10_656 . ?
Pb8 Pb7 Pb6 86.7 2_665 . ?
Pb8 Pb7 Pb6 86.7 . . ?
I8 Pb7 Pb6 86.7 . . ?
I9 Pb7 I6 180.0 . . ?
Pb9 Pb7 I6 180.0 . . ?
I8 Pb7 I6 86.7 11_566 . ?
Pb8 Pb7 I6 86.7 11_566 . ?
I8 Pb7 I6 86.7 10_656 . ?
I8 Pb7 I6 86.7 2_665 . ?
Pb8 Pb7 I6 86.7 10_656 . ?
Pb8 Pb7 I6 86.7 2_665 . ?
Pb8 Pb7 I6 86.7 . . ?
I8 Pb7 I6 86.7 . . ?
Pb6 Pb7 I6 0.0 . . ?
I9 I7 Pb9 0.0 . . ?
I9 I7 Pb8 93.3 . 11_566 ?
Pb9 I7 Pb8 93.3 . 11_566 ?
I9 I7 Pb8 93.3 . 10_656 ?
Pb9 I7 Pb8 93.3 . 10_656 ?
Pb8 I7 Pb8 173.4 11_566 10_656 ?
I9 I7 Pb8 93.3 . 2_665 ?
Pb9 I7 Pb8 93.3 . 2_665 ?
Pb8 I7 Pb8 88.6 11_566 2_665 ?
Pb8 I7 Pb8 91.0 10_656 2_665 ?
I9 I7 Pb8 93.3 . . ?
Pb9 I7 Pb8 93.3 . . ?
Pb8 I7 Pb8 91.0 11_566 . ?
Pb8 I7 Pb8 88.6 10_656 . ?
Pb8 I7 Pb8 173.4 2_665 . ?
I9 I7 Pb6 180.0 . . ?
Pb9 I7 Pb6 180.0 . . ?
Pb8 I7 Pb6 86.7 11_566 . ?
Pb8 I7 Pb6 86.7 10_656 . ?
Pb8 I7 Pb6 86.7 2_665 . ?
Pb8 I7 Pb6 86.7 . . ?
I7 Pb8 Pb7 0.0 . . ?
I7 Pb8 Pb7 96.6 . 7_665 ?
Pb7 Pb8 Pb7 96.6 . 7_665 ?
I7 Pb8 Pb13 94.8 . . ?
Pb7 Pb8 Pb13 94.8 . . ?
Pb7 Pb8 Pb13 94.8 7_665 . ?
I7 Pb8 Pb10 93.3 . 2_665 ?
Pb7 Pb8 Pb10 93.3 . 2_665 ?
Pb7 Pb8 Pb10 93.3 7_665 2_665 ?
Pb13 Pb8 Pb10 167.8 . 2_665 ?
I7 Pb8 Pb11 172.1 . 24_665 ?
Pb7 Pb8 Pb11 172.1 . 24_665 ?
Pb7 Pb8 Pb11 91.2 7_665 24_665 ?
Pb13 Pb8 Pb11 85.2 . 24_665 ?
Pb10 Pb8 Pb11 85.6 2_665 24_665 ?
I7 Pb8 Pb11 91.2 . 2_665 ?
Pb7 Pb8 Pb11 91.2 . 2_665 ?
Pb7 Pb8 Pb11 172.1 7_665 2_665 ?
Pb13 Pb8 Pb11 85.2 . 2_665 ?
Pb10 Pb8 Pb11 85.6 2_665 2_665 ?
Pb11 Pb8 Pb11 80.9 24_665 2_665 ?
Pb7 I8 Pb7 96.6 . 7_665 ?
I7 Pb9 Pb7 0.0 . . ?
I7 Pb9 Pb11 96.6 . 13 ?
Pb7 Pb9 Pb11 96.6 . 13 ?
I7 Pb9 Pb11 96.6 . 14_665 ?
Pb7 Pb9 Pb11 96.6 . 14_665 ?
Pb11 Pb9 Pb11 166.7 13 14_665 ?
I7 Pb9 Pb11 96.6 . 2_665 ?
Pb7 Pb9 Pb11 96.6 . 2_665 ?
Pb11 Pb9 Pb11 88.1 13 2_665 ?
Pb11 Pb9 Pb11 90.4 14_665 2_665 ?
I7 Pb9 Pb11 96.6 . . ?
Pb7 Pb9 Pb11 96.6 . . ?
Pb11 Pb9 Pb11 90.4 13 . ?
Pb11 Pb9 Pb11 88.1 14_665 . ?
Pb11 Pb9 Pb11 166.7 2_665 . ?
I7 I9 Pb7 0.0 . . ?
I12 Pb10 I12 94.5 9 5 ?
I12 Pb10 Pb12 0.0 9 9 ?
I12 Pb10 Pb12 94.5 5 9 ?
I12 Pb10 Pb12 94.5 9 5 ?
I12 Pb10 Pb12 0.0 5 5 ?
Pb12 Pb10 Pb12 94.5 9 5 ?
I12 Pb10 Pb12 94.5 9 . ?
I12 Pb10 Pb12 94.5 5 . ?
Pb12 Pb10 Pb12 94.5 9 . ?
Pb12 Pb10 Pb12 94.5 5 . ?
I12 Pb10 I12 94.5 9 . ?
I12 Pb10 I12 94.5 5 . ?
Pb12 Pb10 I12 94.5 9 . ?
Pb12 Pb10 I12 94.5 5 . ?
Pb12 Pb10 I12 0.0 . . ?
I12 Pb10 Pb8 91.7 9 6_566 ?
I12 Pb10 Pb8 91.7 5 6_566 ?
Pb12 Pb10 Pb8 91.7 9 6_566 ?
Pb12 Pb10 Pb8 91.7 5 6_566 ?
Pb12 Pb10 Pb8 170.9 . 6_566 ?
I12 Pb10 Pb8 170.9 . 6_566 ?
I12 Pb10 Pb8 91.7 9 10_656 ?
I12 Pb10 Pb8 170.9 5 10_656 ?
Pb12 Pb10 Pb8 91.7 9 10_656 ?
Pb12 Pb10 Pb8 170.9 5 10_656 ?
Pb12 Pb10 Pb8 91.7 . 10_656 ?
I12 Pb10 Pb8 91.7 . 10_656 ?
Pb8 Pb10 Pb8 81.5 6_566 10_656 ?
I12 Pb10 Pb8 170.9 9 2_665 ?
I12 Pb10 Pb8 91.7 5 2_665 ?
Pb12 Pb10 Pb8 170.9 9 2_665 ?
Pb12 Pb10 Pb8 91.7 5 2_665 ?
Pb12 Pb10 Pb8 91.7 . 2_665 ?
I12 Pb10 Pb8 91.7 . 2_665 ?
Pb8 Pb10 Pb8 81.5 6_566 2_665 ?
Pb8 Pb10 Pb8 81.5 10_656 2_665 ?
I12 I10 I12 94.5 9 5 ?
I12 I10 Pb12 0.0 9 9 ?
I12 I10 Pb12 94.5 5 9 ?
I12 I10 Pb12 94.5 9 5 ?
I12 I10 Pb12 0.0 5 5 ?
Pb12 I10 Pb12 94.5 9 5 ?
I12 I10 Pb12 94.5 9 . ?
I12 I10 Pb12 94.5 5 . ?
Pb12 I10 Pb12 94.5 9 . ?
Pb12 I10 Pb12 94.5 5 . ?
I12 I10 I12 94.5 9 . ?
I12 I10 I12 94.5 5 . ?
Pb12 I10 I12 94.5 9 . ?
Pb12 I10 I12 94.5 5 . ?
Pb12 I10 I12 0.0 . . ?
I16 Pb11 Pb16 0.0 . . ?
I16 Pb11 I14 93.8 . . ?
Pb16 Pb11 I14 93.8 . . ?
I16 Pb11 Pb14 93.8 . . ?
Pb16 Pb11 Pb14 93.8 . . ?
I14 Pb11 Pb14 0.0 . . ?
I16 Pb11 I15 94.9 . 5 ?
Pb16 Pb11 I15 94.9 . 5 ?
I14 Pb11 I15 91.4 . 5 ?
Pb14 Pb11 I15 91.4 . 5 ?
I16 Pb11 I12 94.8 . . ?
Pb16 Pb11 I12 94.8 . . ?
I14 Pb11 I12 92.3 . . ?
Pb14 Pb11 I12 92.3 . . ?
I15 Pb11 I12 169.3 5 . ?
I16 Pb11 Pb12 94.8 . . ?
Pb16 Pb11 Pb12 94.8 . . ?
I14 Pb11 Pb12 92.3 . . ?
Pb14 Pb11 Pb12 92.3 . . ?
I15 Pb11 Pb12 169.3 5 . ?
I12 Pb11 Pb12 0.0 . . ?
I16 Pb11 Pb9 96.8 . . ?
Pb16 Pb11 Pb9 96.8 . . ?
I14 Pb11 Pb9 169.4 . . ?
Pb14 Pb11 Pb9 169.4 . . ?
I15 Pb11 Pb9 88.2 5 . ?
I12 Pb11 Pb9 86.2 . . ?
Pb12 Pb11 Pb9 86.2 . . ?
I16 Pb11 Pb8 175.6 . 2_665 ?
Pb16 Pb11 Pb8 175.6 . 2_665 ?
I14 Pb11 Pb8 90.6 . 2_665 ?
Pb14 Pb11 Pb8 90.6 . 2_665 ?
I15 Pb11 Pb8 84.6 5 2_665 ?
I12 Pb11 Pb8 85.4 . 2_665 ?
Pb12 Pb11 Pb8 85.4 . 2_665 ?
Pb9 Pb11 Pb8 78.8 . 2_665 ?
I16 I11 Pb16 0.0 . . ?
I16 I11 Pb14 93.8 . . ?
Pb16 I11 Pb14 93.8 . . ?
I16 I11 I14 93.8 . . ?
Pb16 I11 I14 93.8 . . ?
Pb14 I11 I14 0.0 . . ?
I16 I11 Pb12 94.8 . . ?
Pb16 I11 Pb12 94.8 . . ?
Pb14 I11 Pb12 92.3 . . ?
I14 I11 Pb12 92.3 . . ?
I10 Pb12 Pb10 0.0 . . ?
I10 Pb12 Pb11 96.6 . 13 ?
Pb10 Pb12 Pb11 96.6 . 13 ?
I10 Pb12 Pb11 96.6 . . ?
Pb10 Pb12 Pb11 96.6 . . ?
Pb11 Pb12 Pb11 95.1 13 . ?
I10 Pb12 I11 96.6 . . ?
Pb10 Pb12 I11 96.6 . . ?
Pb11 Pb12 I11 95.1 13 . ?
Pb11 Pb12 I11 0.0 . . ?
I10 I12 Pb10 0.0 . . ?
I10 I12 Pb11 96.6 . 13 ?
Pb10 I12 Pb11 96.6 . 13 ?
I10 I12 Pb11 96.6 . . ?
Pb10 I12 Pb11 96.6 . . ?
Pb11 I12 Pb11 95.1 13 . ?
I15 Pb13 Pb15 0.0 . . ?
I15 Pb13 I15 93.2 . 10_656 ?
Pb15 Pb13 I15 93.2 . 10_656 ?
I15 Pb13 I15 93.2 . 7_665 ?
Pb15 Pb13 I15 93.2 . 7_665 ?
I15 Pb13 I15 93.2 10_656 7_665 ?
I15 Pb13 Pb8 92.7 . 7_665 ?
Pb15 Pb13 Pb8 92.7 . 7_665 ?
I15 Pb13 Pb8 92.7 10_656 7_665 ?
I15 Pb13 Pb8 171.4 7_665 7_665 ?
I15 Pb13 Pb8 92.7 . 10_656 ?
Pb15 Pb13 Pb8 92.7 . 10_656 ?
I15 Pb13 Pb8 171.4 10_656 10_656 ?
I15 Pb13 Pb8 92.7 7_665 10_656 ?
Pb8 Pb13 Pb8 80.7 7_665 10_656 ?
I15 Pb13 Pb8 171.361(1) . . ?
Pb15 Pb13 Pb8 171.361(1) . . ?
I15 Pb13 Pb8 92.7 10_656 . ?
I15 Pb13 Pb8 92.7 7_665 . ?
Pb8 Pb13 Pb8 80.7 7_665 . ?
Pb8 Pb13 Pb8 80.7 10_656 . ?
I15 I13 Pb15 0.0 . . ?
I15 I13 I15 93.2 . 10_656 ?
Pb15 I13 I15 93.2 . 10_656 ?
I15 I13 I15 93.2 . 7_665 ?
Pb15 I13 I15 93.2 . 7_665 ?
I15 I13 I15 93.2 10_656 7_665 ?
Pb11 Pb14 Pb11 97.9 21 . ?
Pb11 Pb14 I11 97.9 21 . ?
Pb11 Pb14 I11 0.0 . . ?
Pb11 I14 Pb11 97.9 21 . ?
Pb11 I14 I11 97.9 21 . ?
Pb11 I14 I11 0.0 . . ?
I13 Pb15 Pb13 0.0 . . ?
I13 Pb15 Pb11 96.9 . 9 ?
Pb13 Pb15 Pb11 96.9 . 9 ?
I13 Pb15 Pb11 96.9 . 18_656 ?
Pb13 Pb15 Pb11 96.9 . 18_656 ?
Pb11 Pb15 Pb11 93.0 9 18_656 ?
I13 I15 Pb13 0.0 . . ?
I13 I15 Pb11 96.9 . 9 ?
Pb13 I15 Pb11 96.9 . 9 ?
I13 I15 Pb11 96.9 . 18_656 ?
Pb13 I15 Pb11 96.9 . 18_656 ?
Pb11 I15 Pb11 93.0 9 18_656 ?
I11 Pb16 Pb11 0.0 . . ?
I11 Pb16 Pb17 95.8 . . ?
Pb11 Pb16 Pb17 95.8 . . ?
I11 Pb16 Pb16 177.9 . 4_565 ?
Pb11 Pb16 Pb16 177.9 . 4_565 ?
Pb17 Pb16 Pb16 84.0 . 4_565 ?
I11 I16 Pb11 0.0 . . ?
I17 Pb17 Pb16 96.0 3_655 . ?
 
_refine_diff_density_max    6.678
_refine_diff_density_min   -2.359
_refine_diff_density_rms    0.372

_shelxl_version_number 2013-4



