# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sr
_database_code_depnum_ccdc_archive 'CCDC 1027191'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H79 N3 O66 Pb13 S24'
_chemical_formula_weight         6225.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'Fd-3c '
_symmetry_space_group_name_Hall  '-F 4cvw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   40.110(5)
_cell_length_b                   40.110(5)
_cell_length_c                   40.110(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     64528(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             45920
_exptl_absorpt_coefficient_mu    13.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1581
_exptl_absorpt_correction_T_max  0.1885
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            188415
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.56
_reflns_number_total             3124
_reflns_number_gt                1966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.125 0.125 0.125 910 205 ' '
2 0.625 0.125 0.125 910 205 ' '
3 0.375 -0.125 0.375 910 205 ' '
4 0.875 -0.125 0.375 910 205 ' '
5 0.625 0.125 0.625 910 205 ' '
6 0.125 0.125 0.625 910 205 ' '
7 0.875 -0.125 0.875 910 205 ' '
8 0.375 -0.125 0.875 910 205 ' '
9 0.375 0.375 0.375 910 205 ' '
10 0.875 0.375 0.375 910 205 ' '
11 0.375 0.375 0.875 910 205 ' '
12 0.875 0.375 0.875 910 205 ' '
13 0.125 0.625 0.125 910 205 ' '
14 0.625 0.625 0.125 910 205 ' '
15 0.125 0.625 0.625 910 205 ' '
16 0.625 0.625 0.625 910 205 ' '
_platon_squeeze_details          
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed three disordered DMAc and six H2O per formula unit. This valueis calculated based upon volume/count_electrons analysis.
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.

CHEMW03_ALERT_2_B WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
           From the CIF: _cell_formula_units_Z                   16
           From the CIF: _chemical_formula_weight          6225.89
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01  120.00 1441.32
           H         1.01   24.00   24.19
           O        16.00   57.00  911.94
           S        32.07   24.00  769.58
           Pb      207.20   13.00 2693.60
           N        14.01    0.00    0.00
           Calculated formula weight             5840.64
RESPONSE: This is caused by the given molecular weight being increased
from the atom count to account for disordered DMAc and H2O omitted by SQUEEZE and the hydrogen atoms of water and hydroxide.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3124
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17954(17) 0.46515(19) 0.35325(18) 0.0268(16) Uani 1 1 d . A .
C2 C 0.20840(17) 0.46729(17) 0.33018(17) 0.0267(15) Uani 1 1 d . . .
C3 C 0.21448(12) 0.44175(15) 0.30278(12) 0.0455(16) Uani 0.784(6) 1 d P A 1
H3 H 0.2028 0.4225 0.2973 0.055 Uiso 0.784(6) 1 calc PR A 1
C4 C 0.2456(2) 0.4573(2) 0.2869(2) 0.045(2) Uani 1 1 d . . .
C5 C 0.25866(19) 0.4873(2) 0.30331(17) 0.0337(17) Uani 1 1 d . A .
C6 C 0.0692(2) 0.4591(3) 0.3535(3) 0.057(3) Uani 1 1 d . A .
C7 C 0.0415(2) 0.4639(2) 0.33018(19) 0.046(2) Uani 1 1 d . . .
C8 C 0.01720(15) 0.49347(17) 0.33309(15) 0.064(2) Uani 0.784(6) 1 d P A 1
H8 H 0.0170 0.5120 0.3471 0.077 Uiso 0.784(6) 1 calc PR A 1
C9 C -0.0056(2) 0.4827(2) 0.3065(2) 0.061(3) Uani 1 1 d . . .
C10 C 0.0020(2) 0.4554(2) 0.2849(2) 0.050(2) Uani 1 1 d . A .
C3' C 0.03636(8) 0.43449(9) 0.29908(7) 0.0676(11) Uani 0.216(6) 1 d P A 2
H3' H 0.0476 0.4153 0.2927 0.081 Uiso 0.216(6) 1 calc PR A 2
C8' C 0.23433(6) 0.49940(7) 0.33571(6) 0.0424(7) Uani 0.216(6) 1 d P A 2
H8' H 0.2351 0.5171 0.3507 0.051 Uiso 0.216(6) 1 calc PR A 2
O1 O 0.17382(15) 0.48558(16) 0.37400(14) 0.0476(15) Uani 1 1 d . . .
O2 O 0.16163(16) 0.43791(16) 0.34960(16) 0.0588(18) Uani 1 1 d . . .
O3 O 0.08746(15) 0.43418(16) 0.34954(16) 0.0542(16) Uani 1 1 d . . .
O4 O 0.07226(17) 0.47981(18) 0.37647(16) 0.0616(18) Uani 1 1 d . . .
O1W O 0.8750 0.4428(3) 0.3750 0.095(4) Uani 1 2 d S . .
O2W O 0.1250 0.3750 0.3750 0.050(3) Uani 1 4 d S . .
Pb1 Pb 0.124096(8) 0.447185(9) 0.397441(10) 0.05406(19) Uani 1 1 d . A .
Pb2 Pb 0.8750 0.3750 0.3750 0.0572(4) Uani 1 12 d S . .
S1 S 0.23433(6) 0.49940(7) 0.33571(6) 0.0424(7) Uani 0.784(6) 1 d P A 1
S2 S 0.03636(8) 0.43449(9) 0.29908(7) 0.0676(11) Uani 0.784(6) 1 d P A 1
S1' S 0.01720(15) 0.49347(17) 0.33309(15) 0.064(2) Uani 0.216(6) 1 d P A 2
S2' S 0.21448(12) 0.44175(15) 0.30278(12) 0.0455(16) Uani 0.216(6) 1 d P A 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
C1 O1 1.190(9) . ?
C1 O2 1.316(9) . ?
C1 C2 1.485(9) . ?
C2 C3 1.522(9) . ?
C2 C8' 1.670(7) . ?
C3 C4 1.535(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(11) 60_554 ?
C4 C5 1.467(11) . ?
C5 C4 1.390(11) 78_455 ?
C5 C8' 1.697(7) . ?
C6 O4 1.246(12) . ?
C6 O3 1.248(12) . ?
C6 C7 1.467(11) . ?
C6 Pb1 2.859(9) . ?
C7 C8 1.540(10) . ?
C7 C3' 1.729(8) . ?
C8 C9 1.471(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(12) . ?
C9 C10 1.484(11) 56_455 ?
C10 C9 1.484(11) 35_454 ?
C10 C3' 1.713(8) . ?
C3' H3' 0.9300 . ?
C8' H8' 0.9300 . ?
O1 Pb1 2.690(6) . ?
O2 Pb1 2.467(6) . ?
O3 Pb1 2.474(6) . ?
O4 Pb1 2.597(7) . ?
O1W Pb2 2.719(12) . ?
Pb2 O1W 2.719(12) 6_565 ?
Pb2 O1W 2.719(12) 50_654 ?
Pb2 O1W 2.719(12) 82_546 ?
Pb2 O1W 2.719(12) 57_554 ?
Pb2 O1W 2.719(12) 77_545 ?

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
O1 C1 O2 123.0(7) . . ?
O1 C1 C2 123.1(7) . . ?
O2 C1 C2 113.9(7) . . ?
C1 C2 C3 122.4(6) . . ?
C1 C2 C8' 116.6(6) . . ?
C3 C2 C8' 121.0(5) . . ?
C2 C3 C4 99.0(5) . . ?
C2 C3 H3 130.5 . . ?
C4 C3 H3 130.5 . . ?
C5 C4 C5 116.2(8) 60_554 . ?
C5 C4 C3 127.9(7) 60_554 . ?
C5 C4 C3 115.9(7) . . ?
C4 C5 C4 123.8(8) 78_455 . ?
C4 C5 C8' 124.2(7) 78_455 . ?
C4 C5 C8' 112.0(6) . . ?
O4 C6 O3 124.9(9) . . ?
O4 C6 C7 117.2(9) . . ?
O3 C6 C7 117.9(10) . . ?
O4 C6 Pb1 65.3(5) . . ?
O3 C6 Pb1 59.6(5) . . ?
C7 C6 Pb1 177.5(8) . . ?
C6 C7 C8 122.2(7) . . ?
C6 C7 C3' 117.5(7) . . ?
C8 C7 C3' 120.3(5) . . ?
C9 C8 C7 96.5(6) . . ?
C9 C8 H8 131.7 . . ?
C7 C8 H8 131.7 . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 C10 111.8(8) . 56_455 ?
C8 C9 C10 125.0(7) . 56_455 ?
C9 C10 C9 128.0(8) . 35_454 ?
C9 C10 C3' 110.3(6) . . ?
C9 C10 C3' 121.5(7) 35_454 . ?
C10 C3' C7 90.0(4) . . ?
C10 C3' H3' 135.0 . . ?
C7 C3' H3' 135.0 . . ?
C2 C8' C5 92.0(4) . . ?
C2 C8' H8' 134.0 . . ?
C5 C8' H8' 134.0 . . ?
C1 O1 Pb1 89.6(5) . . ?
C1 O2 Pb1 97.0(5) . . ?
C6 O3 Pb1 94.6(6) . . ?
C6 O4 Pb1 88.9(6) . . ?
O2 Pb1 O3 74.1(2) . . ?
O2 Pb1 O4 108.2(2) . . ?
O3 Pb1 O4 51.6(2) . . ?
O2 Pb1 O1 50.35(19) . . ?
O3 Pb1 O1 106.83(18) . . ?
O4 Pb1 O1 101.1(2) . . ?
O2 Pb1 C6 90.9(3) . . ?
O3 Pb1 C6 25.8(3) . . ?
O4 Pb1 C6 25.8(3) . . ?
O1 Pb1 C6 105.1(2) . . ?
O1W Pb2 O1W 90.0 6_565 . ?
O1W Pb2 O1W 90.000 6_565 50_654 ?
O1W Pb2 O1W 180.000 . 50_654 ?
O1W Pb2 O1W 90.000 6_565 82_546 ?
O1W Pb2 O1W 90.0 . 82_546 ?
O1W Pb2 O1W 90.000 50_654 82_546 ?
O1W Pb2 O1W 90.0 6_565 57_554 ?
O1W Pb2 O1W 90.0 . 57_554 ?
O1W Pb2 O1W 90.0 50_654 57_554 ?
O1W Pb2 O1W 180.0 82_546 57_554 ?
O1W Pb2 O1W 180.000 6_565 77_545 ?
O1W Pb2 O1W 90.0 . 77_545 ?
O1W Pb2 O1W 90.000 50_654 77_545 ?
O1W Pb2 O1W 90.000 82_546 77_545 ?
O1W Pb2 O1W 90.000 57_554 77_545 ?

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
O1 C1 C2 C3 -177.2(7) . . . . ?
O2 C1 C2 C3 5.5(9) . . . . ?
O1 C1 C2 C8' 2.9(10) . . . . ?
O2 C1 C2 C8' -174.5(5) . . . . ?
C1 C2 C3 C4 177.6(6) . . . . ?
C8' C2 C3 C4 -2.5(7) . . . . ?
C2 C3 C4 C5 -176.0(8) . . . 60_554 ?
C2 C3 C4 C5 3.5(8) . . . . ?
C5 C4 C5 C4 -1.4(16) 60_554 . . 78_455 ?
C3 C4 C5 C4 179.1(5) . . . 78_455 ?
C5 C4 C5 C8' 176.1(4) 60_554 . . . ?
C3 C4 C5 C8' -3.4(9) . . . . ?
O4 C6 C7 C8 0.9(14) . . . . ?
O3 C6 C7 C8 179.1(8) . . . . ?
Pb1 C6 C7 C8 -178(100) . . . . ?
O4 C6 C7 C3' -178.0(8) . . . . ?
O3 C6 C7 C3' 0.2(13) . . . . ?
Pb1 C6 C7 C3' 3(19) . . . . ?
C6 C7 C8 C9 -174.2(9) . . . . ?
C3' C7 C8 C9 4.7(9) . . . . ?
C7 C8 C9 C10 -8.8(12) . . . . ?
C7 C8 C9 C10 -176.3(10) . . . 56_455 ?
C8 C9 C10 C9 -175.0(6) . . . 35_454 ?
C10 C9 C10 C9 -6(2) 56_455 . . 35_454 ?
C8 C9 C10 C3' 9.8(13) . . . . ?
C10 C9 C10 C3' 178.7(5) 56_455 . . . ?
C9 C10 C3' C7 -4.7(8) . . . . ?
C9 C10 C3' C7 179.6(9) 35_454 . . . ?
C6 C7 C3' C10 178.7(8) . . . . ?
C8 C7 C3' C10 -0.2(8) . . . . ?
C1 C2 C8' C5 -179.3(6) . . . . ?
C3 C2 C8' C5 0.8(6) . . . . ?
C4 C5 C8' C2 179.0(7) 78_455 . . . ?
C4 C5 C8' C2 1.5(6) . . . . ?
O2 C1 O1 Pb1 3.1(8) . . . . ?
C2 C1 O1 Pb1 -174.1(6) . . . . ?
O1 C1 O2 Pb1 -3.4(8) . . . . ?
C2 C1 O2 Pb1 174.0(5) . . . . ?
O4 C6 O3 Pb1 -2.1(11) . . . . ?
C7 C6 O3 Pb1 179.9(8) . . . . ?
O3 C6 O4 Pb1 2.0(11) . . . . ?
C7 C6 O4 Pb1 -180.0(8) . . . . ?
C1 O2 Pb1 O3 130.4(5) . . . . ?
C1 O2 Pb1 O4 91.0(5) . . . . ?
C1 O2 Pb1 O1 1.6(4) . . . . ?
C1 O2 Pb1 C6 110.5(5) . . . . ?
C6 O3 Pb1 O2 -128.7(6) . . . . ?
C6 O3 Pb1 O4 1.1(6) . . . . ?
C6 O3 Pb1 O1 -89.9(6) . . . . ?
C6 O4 Pb1 O2 50.1(6) . . . . ?
C6 O4 Pb1 O3 -1.0(6) . . . . ?
C6 O4 Pb1 O1 101.7(6) . . . . ?
C1 O1 Pb1 O2 -1.8(4) . . . . ?
C1 O1 Pb1 O3 -53.3(5) . . . . ?
C1 O1 Pb1 O4 -106.4(4) . . . . ?
C1 O1 Pb1 C6 -80.1(5) . . . . ?
O4 C6 Pb1 O2 -133.2(6) . . . . ?
O3 C6 Pb1 O2 48.6(6) . . . . ?
C7 C6 Pb1 O2 46(19) . . . . ?
O4 C6 Pb1 O3 178.1(10) . . . . ?
C7 C6 Pb1 O3 -2(18) . . . . ?
O3 C6 Pb1 O4 -178.1(10) . . . . ?
C7 C6 Pb1 O4 179(100) . . . . ?
O4 C6 Pb1 O1 -84.3(6) . . . . ?
O3 C6 Pb1 O1 97.6(6) . . . . ?
C7 C6 Pb1 O1 95(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.217
