# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_lu
_database_code_depnum_ccdc_archive 'CCDC 1486524'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_lu                  
;
PROBLEM: Check Calcd Residual Density  0.82A From      W4       4.05 eA-3
RESPONSE: Truncation error of Fourier series without any chemical sense
;
_vrf_PLAT975_lu                  
;
PROBLEM: Check Calcd Residual Density  0.92A From     O33       2.10 eA-3
RESPONSE: Truncation error of Fourier series without any chemical sense
;
# Added during the CSD deposition process: Monday 20 June 2016 05:41 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Pb2[SiW12O40]*11HOCN(CH3)2
_chemical_formula_sum            'C33 H77 N11 O51 Pb2 Si W12'
_chemical_formula_weight         4092.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.0771(7)
_cell_length_b                   14.1413(7)
_cell_length_c                   22.4997(9)
_cell_angle_alpha                94.2851(11)
_cell_angle_beta                 103.2466(10)
_cell_angle_gamma                102.5634(12)
_cell_volume                     3919.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6010
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.468
_exptl_crystal_F_000             3652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    21.925
_shelx_estimated_absorpt_T_min   0.178
_shelx_estimated_absorpt_T_max   0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            28291
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         27.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             17949
_reflns_number_gt                13173
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'APEX2 (Bruker-AXS, 2004)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0207P)²] 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         17949
_refine_ls_number_parameters     986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb2 Pb 0.36143(4) 0.85415(3) 0.29902(2) 0.01943(10) Uani 1 1 d . . . . .
Pb1 Pb 0.06366(4) 0.82855(4) 0.17945(2) 0.02017(11) Uani 1 1 d . . . . .
W1 W 0.81802(4) 0.19533(3) 0.34665(2) 0.01440(10) Uani 1 1 d . . . . .
W2 W 0.66372(4) 0.57262(3) 0.32322(2) 0.01446(10) Uani 1 1 d . . . . .
W3 W 0.51554(4) 0.35750(3) 0.34308(2) 0.01360(10) Uani 1 1 d . . . . .
W4 W 0.74185(4) 0.13305(4) 0.19244(2) 0.01819(11) Uani 1 1 d . . . . .
W5 W 0.98432(4) 0.43025(3) 0.32534(2) 0.01457(10) Uani 1 1 d . . . . .
W6 W 0.58190(4) 0.50603(4) 0.15447(2) 0.01604(11) Uani 1 1 d . . . . .
W7 W 0.78152(4) 0.42777(3) 0.41492(2) 0.01464(10) Uani 1 1 d . . . . .
W8 W 0.55377(4) 0.12860(3) 0.27202(2) 0.01390(10) Uani 1 1 d . . . . .
W9 W 0.61431(4) 0.29352(4) 0.09241(2) 0.01790(11) Uani 1 1 d . . . . .
W10 W 0.42876(4) 0.29163(4) 0.17396(2) 0.01398(10) Uani 1 1 d . . . . .
W11 W 0.90521(4) 0.37084(4) 0.17073(2) 0.01808(11) Uani 1 1 d . . . . .
W12 W 0.87172(4) 0.58092(3) 0.23587(2) 0.01575(10) Uani 1 1 d . . . . .
Si1 Si 0.7045(2) 0.3572(2) 0.25347(12) 0.0091(6) Uiso 1 1 d . . . . .
O40 O 0.8551(6) 0.2390(6) 0.1868(3) 0.0202(18) Uani 1 1 d . . . . .
O39 O 0.5392(6) 0.4972(5) 0.3441(3) 0.0164(17) Uani 1 1 d . . . . .
O38 O 0.8407(7) 0.4509(6) 0.4921(3) 0.026(2) Uani 1 1 d . . . . .
O37 O 0.5369(6) 0.2312(6) 0.3268(3) 0.0168(18) Uani 1 1 d . . . . .
O36 O 0.5900(6) 0.5460(6) 0.2387(3) 0.0163(18) Uani 1 1 d . . . . .
O35 O 0.4561(6) 0.0331(6) 0.2818(3) 0.0214(19) Uani 1 1 d . . . . .
O34 O 0.7049(6) 0.2434(5) 0.2630(3) 0.0148(17) Uani 1 1 d . . . . .
O33 O 0.9848(6) 0.5569(6) 0.2985(3) 0.0194(18) Uani 1 1 d . . . . .
O32 O 0.7857(6) 0.2943(5) 0.3952(3) 0.0155(17) Uani 1 1 d . . . . .
O31 O 0.4476(6) 0.3435(6) 0.2570(3) 0.0165(18) Uani 1 1 d . . . . .
O30 O 0.6139(6) 0.0667(6) 0.2155(3) 0.0184(18) Uani 1 1 d . . . . .
O29 O 0.7358(6) 0.5540(6) 0.1768(3) 0.0188(18) Uani 1 1 d . . . . .
O28 O 0.7935(6) 0.6010(6) 0.2952(3) 0.0175(18) Uani 1 1 d . . . . .
O27 O 0.7653(7) 0.0388(6) 0.1498(3) 0.025(2) Uani 1 1 d . . . . .
O26 O 0.6510(6) 0.1872(6) 0.1325(3) 0.024(2) Uani 1 1 d . . . . .
O25 O 0.9291(6) 0.2969(6) 0.3327(3) 0.0189(18) Uani 1 1 d . . . . .
O24 O 0.7662(6) 0.3530(6) 0.1168(3) 0.0201(19) Uani 1 1 d . . . . .
O23 O 0.6516(7) 0.6865(6) 0.3443(3) 0.022(2) Uani 1 1 d . . . . .
O22 O 0.8235(6) 0.1213(6) 0.2717(3) 0.0184(18) Uani 1 1 d . . . . .
O21 O 0.9020(6) 0.4599(6) 0.3802(3) 0.0170(18) Uani 1 1 d . . . . .
O20 O 0.8231(6) 0.4153(5) 0.2477(3) 0.0150(17) Uani 1 1 d . . . . .
O19 O 0.6312(6) 0.3822(6) 0.4168(3) 0.0167(18) Uani 1 1 d . . . . .
O18 O 1.0098(6) 0.3917(6) 0.2475(3) 0.0198(19) Uani 1 1 d . . . . .
O17 O 0.6768(6) 0.4106(5) 0.3134(3) 0.0141(17) Uani 1 1 d . . . . .
O16 O 0.4743(6) 0.1820(6) 0.2090(3) 0.0188(19) Uani 1 1 d . . . . .
O15 O 0.8897(7) 0.1423(6) 0.4012(3) 0.026(2) Uani 1 1 d . . . . .
O14 O 0.9810(7) 0.3551(7) 0.1211(3) 0.030(2) Uani 1 1 d . . . . .
O13 O 0.7520(6) 0.5525(6) 0.4010(3) 0.0192(18) Uani 1 1 d . . . . .
O12 O 0.4681(6) 0.2529(5) 0.1006(3) 0.0171(18) Uani 1 1 d . . . . .
O11 O 0.6146(6) 0.3602(6) 0.1918(3) 0.0178(18) Uani 1 1 d . . . . .
O10 O 1.1117(6) 0.4554(6) 0.3705(3) 0.0235(19) Uani 1 1 d . . . . .
O9 O 0.2925(6) 0.2471(6) 0.1507(3) 0.024(2) Uani 1 1 d . . . . .
O8 O 0.4421(6) 0.4190(6) 0.1503(3) 0.0185(18) Uani 1 1 d . . . . .
O7 O 0.5405(7) 0.5979(6) 0.1198(3) 0.026(2) Uani 1 1 d . . . . .
O6 O 0.4063(6) 0.3324(6) 0.3728(3) 0.0200(19) Uani 1 1 d . . . . .
O5 O 0.9296(7) 0.6983(6) 0.2267(4) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.6743(6) 0.1161(6) 0.3359(3) 0.0202(19) Uani 1 1 d . . . . .
O3 O 0.5947(7) 0.2511(7) 0.0164(3) 0.030(2) Uani 1 1 d . . . . .
O7D O 0.3711(6) 0.7145(6) 0.3517(3) 0.0202(18) Uani 1 1 d . . . . .
O2 O 0.5887(6) 0.4217(6) 0.0860(3) 0.0195(19) Uani 1 1 d . . . . .
O6D O 0.0677(7) 0.9686(7) 0.1147(4) 0.029(2) Uani 1 1 d . . . . .
O5D O -0.1206(7) 0.8082(7) 0.1175(4) 0.032(2) Uani 1 1 d . . . . .
O4D O 0.4859(7) 0.9251(6) 0.3988(3) 0.027(2) Uani 1 1 d . . . . .
O1 O 0.9229(6) 0.5093(6) 0.1763(3) 0.0221(19) Uani 1 1 d . . . . .
O3D O 0.1965(7) 0.7090(6) 0.2331(4) 0.026(2) Uani 1 1 d . . . . .
O2D O 0.5294(7) 0.8326(7) 0.2731(4) 0.033(2) Uani 1 1 d . . . . .
O1D O 0.2709(7) 0.8867(7) 0.1720(4) 0.028(2) Uani 1 1 d . . . . .
O8D O 0.0380(8) 0.9619(7) 0.2516(4) 0.041(3) Uani 1 1 d . . . . .
O10D O 0.0548(9) 0.7068(9) 0.0904(4) 0.053(3) Uani 1 1 d . . . . .
O9D O 0.2158(9) 0.8620(9) 0.3575(6) 0.063(3) Uani 1 1 d . . . . .
N7 N 0.4498(7) 0.6365(7) 0.4266(4) 0.014(2) Uani 1 1 d . . . . .
N4 N 0.5406(8) 1.0817(7) 0.4464(4) 0.021(2) Uani 1 1 d . . . . .
N8 N 0.1319(8) 1.1192(7) 0.2561(4) 0.017(2) Uani 1 1 d . . . . .
N3 N 0.2650(8) 0.5754(7) 0.2233(4) 0.022(2) Uani 1 1 d . . . . .
N1 N 0.3801(8) 0.9401(8) 0.1106(4) 0.026(3) Uani 1 1 d . . . . .
N5 N -0.2753(8) 0.7181(8) 0.0507(4) 0.024(2) Uani 1 1 d . . . . .
N6 N -0.0104(9) 1.0809(8) 0.0647(4) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.1964(9) 0.6237(9) 0.2392(5) 0.020(3) Uani 1 1 d . . . . .
H3A H 0.1426 0.5888 0.2568 0.024 Uiso 1 1 calc R U . . .
C71 C 0.3510(9) 0.5609(9) 0.4198(5) 0.024(3) Uani 1 1 d . . . . .
H71A H 0.3638 0.5159 0.4503 0.036 Uiso 1 1 calc R U . . .
H71B H 0.2931 0.5911 0.4263 0.036 Uiso 1 1 calc R U . . .
H71C H 0.3297 0.5246 0.3783 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5562(10) 0.9965(9) 0.4270(5) 0.022(3) Uani 1 1 d . . . . .
H4A H 0.6288 0.9901 0.4358 0.026 Uiso 1 1 calc R U . . .
C5 C -0.1784(9) 0.7289(10) 0.0877(5) 0.025(3) Uani 1 1 d . . . . .
H5A H -0.1504 0.6724 0.0920 0.030 Uiso 1 1 calc R U . . .
C81 C 0.2357(10) 1.0957(9) 0.2613(6) 0.030(3) Uani 1 1 d . . . . .
H81A H 0.2914 1.1557 0.2636 0.045 Uiso 1 1 calc R U . . .
H81B H 0.2541 1.0649 0.2986 0.045 Uiso 1 1 calc R U . . .
H81C H 0.2318 1.0505 0.2252 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4527(9) 0.7061(9) 0.3904(5) 0.018(3) Uani 1 1 d . . . . .
H7A H 0.5197 0.7516 0.3940 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4512(10) 0.8735(9) 0.1271(5) 0.024(3) Uani 1 1 d . . . . .
H11A H 0.5066 0.8830 0.1038 0.036 Uiso 1 1 calc R U . . .
H11B H 0.4863 0.8872 0.1713 0.036 Uiso 1 1 calc R U . . .
H11C H 0.4081 0.8057 0.1173 0.036 Uiso 1 1 calc R U . . .
C82 C 0.1238(11) 1.2197(9) 0.2530(5) 0.031(3) Uani 1 1 d . . . . .
H82A H 0.1957 1.2618 0.2564 0.046 Uiso 1 1 calc R U . . .
H82B H 0.0751 1.2239 0.2136 0.046 Uiso 1 1 calc R U . . .
H82C H 0.0951 1.2412 0.2869 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0416(11) 1.0509(10) 0.2522(5) 0.026(3) Uani 1 1 d . . . . .
H8A H -0.0237 1.0711 0.2497 0.031 Uiso 1 1 calc R U . . .
C72 C 0.5477(11) 0.6294(10) 0.4717(5) 0.029(3) Uani 1 1 d . . . . .
H72A H 0.5301 0.5738 0.4942 0.043 Uiso 1 1 calc R U . . .
H72B H 0.6027 0.6199 0.4503 0.043 Uiso 1 1 calc R U . . .
H72C H 0.5756 0.6897 0.5008 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0089(12) 1.0061(9) 0.0979(5) 0.031(3) Uani 1 1 d . . . . .
H6A H -0.0734 0.9793 0.1097 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3510(11) 0.6267(10) 0.1985(6) 0.034(3) Uani 1 1 d . . . . .
H31A H 0.3943 0.5818 0.1891 0.051 Uiso 1 1 calc R U . . .
H31B H 0.3196 0.6515 0.1608 0.051 Uiso 1 1 calc R U . . .
H31C H 0.3972 0.6815 0.2289 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2986(11) 0.9415(10) 0.1358(6) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.2582 0.9888 0.1251 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4283(10) 1.0959(10) 0.4345(6) 0.031(3) Uani 1 1 d . . . . .
H41A H 0.4304 1.1624 0.4516 0.047 Uiso 1 1 calc R U . . .
H41B H 0.3959 1.0863 0.3900 0.047 Uiso 1 1 calc R U . . .
H41C H 0.3847 1.0485 0.4541 0.047 Uiso 1 1 calc R U . . .
N1S N 0.1783(9) 0.2075(8) 0.4693(4) 0.026(2) Uani 1 1 d . . . . .
O1S O 0.2369(9) 0.0992(7) 0.5306(4) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.7096(9) 0.8609(8) 0.2788(4) 0.026(3) Uani 1 1 d . . . . .
N10 N 0.1367(9) 0.5958(8) 0.0598(4) 0.032(3) Uani 1 1 d . . . . .
N9 N 0.0976(9) 0.7923(8) 0.4117(5) 0.035(3) Uani 1 1 d . . . . .
C1S C 0.2112(11) 0.1766(10) 0.5233(6) 0.032(3) Uani 1 1 d . . . . .
H1SA H 0.2150 0.2182 0.5593 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6267(11) 0.8655(9) 0.3009(6) 0.030(3) Uani 1 1 d . . . . .
H2A H 0.6416 0.8967 0.3419 0.035 Uiso 1 1 calc R U . . .
C51 C -0.3371(11) 0.6245(10) 0.0142(5) 0.035(4) Uani 1 1 d . . . . .
H51A H -0.4066 0.6321 -0.0101 0.052 Uiso 1 1 calc R U . . .
H51B H -0.2961 0.6036 -0.0136 0.052 Uiso 1 1 calc R U . . .
H51C H -0.3499 0.5753 0.0418 0.052 Uiso 1 1 calc R U . . .
C2S C 0.1724(13) 0.1517(12) 0.4124(5) 0.046(4) Uani 1 1 d . . . . .
H2SA H 0.1466 0.1863 0.3781 0.068 Uiso 1 1 calc R U . . .
H2SB H 0.2445 0.1428 0.4119 0.068 Uiso 1 1 calc R U . . .
H2SC H 0.1222 0.0877 0.4084 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4073(11) 1.0068(10) 0.0670(6) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.4700 0.9941 0.0538 0.059 Uiso 1 1 calc R U . . .
H12B H 0.3454 0.9967 0.0312 0.059 Uiso 1 1 calc R U . . .
H12C H 0.4249 1.0744 0.0869 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6970(12) 0.8138(11) 0.2171(5) 0.038(4) Uani 1 1 d . . . . .
H21A H 0.7686 0.8182 0.2093 0.058 Uiso 1 1 calc R U . . .
H21B H 0.6590 0.7450 0.2133 0.058 Uiso 1 1 calc R U . . .
H21C H 0.6551 0.8465 0.1869 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6306(11) 1.1630(10) 0.4790(5) 0.035(4) Uani 1 1 d . . . . .
H42A H 0.6026 1.2192 0.4894 0.052 Uiso 1 1 calc R U . . .
H42B H 0.6696 1.1434 0.5169 0.052 Uiso 1 1 calc R U . . .
H42C H 0.6800 1.1809 0.4526 0.052 Uiso 1 1 calc R U . . .
C3S C 0.1529(12) 0.3020(10) 0.4653(6) 0.041(4) Uani 1 1 d . . . . .
H3SA H 0.1304 0.3113 0.4219 0.062 Uiso 1 1 calc R U . . .
H3SB H 0.0941 0.3051 0.4851 0.062 Uiso 1 1 calc R U . . .
H3SC H 0.2172 0.3536 0.4862 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8182(11) 0.8950(11) 0.3188(6) 0.041(4) Uani 1 1 d . . . . .
H22A H 0.8711 0.8867 0.2955 0.061 Uiso 1 1 calc R U . . .
H22B H 0.8308 0.9642 0.3343 0.061 Uiso 1 1 calc R U . . .
H22C H 0.8258 0.8569 0.3535 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2654(12) 0.4775(10) 0.2374(7) 0.041(4) Uani 1 1 d . . . . .
H32A H 0.3215 0.4551 0.2219 0.061 Uiso 1 1 calc R U . . .
H32B H 0.2805 0.4773 0.2821 0.061 Uiso 1 1 calc R U . . .
H32C H 0.1945 0.4337 0.2177 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1643(11) 0.7901(12) 0.3752(6) 0.039(4) Uani 1 1 d . . . . .
H9A H 0.1731 0.7279 0.3615 0.047 Uiso 1 1 calc R U . . .
C91 C 0.0404(13) 0.7068(12) 0.4324(6) 0.048(4) Uani 1 1 d . . . . .
H91A H -0.0037 0.7264 0.4587 0.072 Uiso 1 1 calc R U . . .
H91B H -0.0066 0.6615 0.3966 0.072 Uiso 1 1 calc R U . . .
H91C H 0.0927 0.6746 0.4559 0.072 Uiso 1 1 calc R U . . .
C101 C 0.2058(13) 0.6625(12) 0.0325(6) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.2480 0.6271 0.0124 0.079 Uiso 1 1 calc R U . . .
H10B H 0.1616 0.6927 0.0019 0.079 Uiso 1 1 calc R U . . .
H10C H 0.2551 0.7134 0.0645 0.079 Uiso 1 1 calc R U . . .
C61 C -0.1079(14) 1.1157(12) 0.0426(6) 0.052(5) Uani 1 1 d . . . . .
H61A H -0.0914 1.1706 0.0195 0.078 Uiso 1 1 calc R U . . .
H61B H -0.1644 1.0626 0.0157 0.078 Uiso 1 1 calc R U . . .
H61C H -0.1335 1.1372 0.0778 0.078 Uiso 1 1 calc R U . . .
C62 C 0.0854(12) 1.1321(11) 0.0496(7) 0.054(5) Uani 1 1 d . . . . .
H62A H 0.0688 1.1840 0.0253 0.082 Uiso 1 1 calc R U . . .
H62B H 0.1412 1.1608 0.0875 0.082 Uiso 1 1 calc R U . . .
H62C H 0.1119 1.0864 0.0255 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0719(12) 0.6220(15) 0.0894(6) 0.053(5) Uani 1 1 d . . . . .
H10D H 0.0357 0.5762 0.1111 0.064 Uiso 1 1 calc R U . . .
C52 C -0.3242(12) 0.7990(12) 0.0441(6) 0.048(5) Uani 1 1 d . . . . .
H52A H -0.3957 0.7777 0.0149 0.072 Uiso 1 1 calc R U . . .
H52B H -0.3322 0.8239 0.0841 0.072 Uiso 1 1 calc R U . . .
H52C H -0.2784 0.8508 0.0286 0.072 Uiso 1 1 calc R U . . .
C92 C 0.0798(13) 0.8861(12) 0.4322(8) 0.066(6) Uani 1 1 d . . . . .
H92A H 0.0292 0.8763 0.4586 0.099 Uiso 1 1 calc R U . . .
H92B H 0.1488 0.9295 0.4556 0.099 Uiso 1 1 calc R U . . .
H92C H 0.0494 0.9157 0.3964 0.099 Uiso 1 1 calc R U . . .
C102 C 0.1503(16) 0.4954(11) 0.0552(7) 0.067(6) Uani 1 1 d . . . . .
H10E H 0.2027 0.4902 0.0310 0.101 Uiso 1 1 calc R U . . .
H10F H 0.1766 0.4789 0.0966 0.101 Uiso 1 1 calc R U . . .
H10G H 0.0805 0.4502 0.0349 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb2 O7D 2.390(8) . ?
Pb2 O4D 2.444(8) . ?
Pb2 O2D 2.472(9) . ?
Pb2 O9D 2.568(11) . ?
Pb2 O35 2.662(8) 1_565 ?
Pb2 O3D 2.686(8) . ?
Pb1 O5D 2.435(8) . ?
Pb1 O10D 2.506(10) . ?
Pb1 O8D 2.525(9) . ?
Pb1 O6D 2.544(9) . ?
Pb1 O1D 2.703(9) . ?
Pb1 O5 2.709(8) 1_455 ?
W1 O15 1.692(8) . ?
W1 O32 1.889(7) . ?
W1 O25 1.908(8) . ?
W1 O4 1.918(7) . ?
W1 O22 1.942(7) . ?
W1 O34 2.355(7) . ?
W2 O23 1.695(8) . ?
W2 O36 1.892(6) . ?
W2 O28 1.916(8) . ?
W2 O39 1.918(8) . ?
W2 O13 1.941(7) . ?
W2 O17 2.332(7) . ?
W3 O6 1.694(8) . ?
W3 O37 1.889(8) . ?
W3 O31 1.912(7) . ?
W3 O19 1.922(7) . ?
W3 O39 1.930(7) . ?
W3 O17 2.343(7) . ?
W4 O27 1.707(7) . ?
W4 O22 1.896(7) . ?
W4 O40 1.898(8) . ?
W4 O26 1.906(9) . ?
W4 O30 1.934(7) . ?
W4 O34 2.346(7) . ?
W5 O10 1.687(8) . ?
W5 O21 1.893(7) . ?
W5 O25 1.901(8) . ?
W5 O18 1.919(7) . ?
W5 O33 1.932(8) . ?
W5 O20 2.367(7) . ?
W6 O7 1.689(9) . ?
W6 O2 1.908(7) . ?
W6 O36 1.910(6) . ?
W6 O29 1.911(8) . ?
W6 O8 1.947(8) . ?
W6 O11 2.370(8) . ?
W7 O38 1.705(7) . ?
W7 O21 1.900(7) . ?
W7 O13 1.919(8) . ?
W7 O32 1.922(7) . ?
W7 O19 1.942(8) . ?
W7 O17 2.344(7) . ?
W8 O35 1.711(7) . ?
W8 O16 1.868(8) . ?
W8 O30 1.895(7) . ?
W8 O37 1.915(7) . ?
W8 O4 1.924(8) . ?
W8 O34 2.328(7) . ?
W9 O3 1.711(7) . ?
W9 O26 1.903(9) . ?
W9 O24 1.913(8) . ?
W9 O2 1.924(8) . ?
W9 O12 1.929(8) . ?
W9 O11 2.360(7) . ?
W10 O9 1.697(8) . ?
W10 O31 1.896(6) . ?
W10 O8 1.900(8) . ?
W10 O12 1.915(7) . ?
W10 O16 1.936(8) . ?
W10 O11 2.340(7) . ?
W11 O14 1.687(7) . ?
W11 O24 1.894(7) . ?
W11 O18 1.899(7) . ?
W11 O1 1.912(8) . ?
W11 O40 1.927(8) . ?
W11 O20 2.352(6) . ?
W12 O5 1.716(8) . ?
W12 O28 1.899(7) . ?
W12 O29 1.902(7) . ?
W12 O33 1.903(8) . ?
W12 O1 1.943(7) . ?
W12 O20 2.341(8) . ?
Si1 O11 1.610(8) . ?
Si1 O20 1.629(8) . ?
Si1 O34 1.639(8) . ?
Si1 O17 1.646(7) . ?
O35 Pb2 2.662(8) 1_545 ?
O5 Pb1 2.709(8) 1_655 ?
O7D C7 1.246(13) . ?
O6D C6 1.230(16) . ?
O5D C5 1.252(14) . ?
O4D C4 1.224(13) . ?
O3D C3 1.225(14) . ?
O2D C2 1.250(15) . ?
O1D C1 1.226(15) . ?
O8D C8 1.247(15) . ?
O10D C10 1.27(2) . ?
O9D C9 1.236(18) . ?
N7 C7 1.325(14) . ?
N7 C71 1.456(13) . ?
N7 C72 1.468(14) . ?
N4 C4 1.325(14) . ?
N4 C42 1.461(15) . ?
N4 C41 1.492(15) . ?
N8 C8 1.334(15) . ?
N8 C81 1.447(15) . ?
N8 C82 1.455(15) . ?
N3 C3 1.333(15) . ?
N3 C32 1.443(16) . ?
N3 C31 1.447(14) . ?
N1 C1 1.321(16) . ?
N1 C12 1.459(15) . ?
N1 C11 1.472(16) . ?
N5 C5 1.317(14) . ?
N5 C52 1.428(17) . ?
N5 C51 1.465(15) . ?
N6 C6 1.342(16) . ?
N6 C62 1.431(17) . ?
N6 C61 1.461(18) . ?
C3 H3A 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C7 H7A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C8 H8A 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C6 H6A 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 H1A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N1S C1S 1.332(16) . ?
N1S C2S 1.429(14) . ?
N1S C3S 1.450(17) . ?
O1S C1S 1.224(16) . ?
N2 C2 1.304(15) . ?
N2 C22 1.452(16) . ?
N2 C21 1.453(14) . ?
N10 C10 1.286(17) . ?
N10 C101 1.434(16) . ?
N10 C102 1.467(19) . ?
N9 C9 1.331(17) . ?
N9 C91 1.445(17) . ?
N9 C92 1.456(18) . ?
C1S H1SA 0.9500 . ?
C2 H2A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 H9A 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C10 H10D 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7D Pb2 O4D 77.2(3) . . ?
O7D Pb2 O2D 85.2(3) . . ?
O4D Pb2 O2D 82.7(3) . . ?
O7D Pb2 O9D 81.1(3) . . ?
O4D Pb2 O9D 83.5(3) . . ?
O2D Pb2 O9D 162.3(3) . . ?
O7D Pb2 O35 148.8(2) . 1_565 ?
O4D Pb2 O35 75.5(3) . 1_565 ?
O2D Pb2 O35 76.7(3) . 1_565 ?
O9D Pb2 O35 110.2(3) . 1_565 ?
O7D Pb2 O3D 74.3(3) . . ?
O4D Pb2 O3D 148.3(3) . . ?
O2D Pb2 O3D 108.2(3) . . ?
O9D Pb2 O3D 78.8(3) . . ?
O35 Pb2 O3D 135.5(2) 1_565 . ?
O5D Pb1 O10D 77.8(3) . . ?
O5D Pb1 O8D 90.1(3) . . ?
O10D Pb1 O8D 166.7(4) . . ?
O5D Pb1 O6D 73.5(3) . . ?
O10D Pb1 O6D 93.0(3) . . ?
O8D Pb1 O6D 78.2(3) . . ?
O5D Pb1 O1D 140.5(3) . . ?
O10D Pb1 O1D 81.7(3) . . ?
O8D Pb1 O1D 105.1(3) . . ?
O6D Pb1 O1D 74.3(3) . . ?
O5D Pb1 O5 71.8(3) . 1_455 ?
O10D Pb1 O5 93.1(3) . 1_455 ?
O8D Pb1 O5 88.1(3) . 1_455 ?
O6D Pb1 O5 142.5(3) . 1_455 ?
O1D Pb1 O5 143.2(3) . 1_455 ?
O15 W1 O32 101.6(3) . . ?
O15 W1 O25 101.6(4) . . ?
O32 W1 O25 85.8(3) . . ?
O15 W1 O4 101.1(4) . . ?
O32 W1 O4 90.1(3) . . ?
O25 W1 O4 157.3(3) . . ?
O15 W1 O22 101.4(4) . . ?
O32 W1 O22 156.9(3) . . ?
O25 W1 O22 87.5(3) . . ?
O4 W1 O22 87.6(3) . . ?
O15 W1 O34 170.8(3) . . ?
O32 W1 O34 85.3(3) . . ?
O25 W1 O34 84.8(3) . . ?
O4 W1 O34 72.5(3) . . ?
O22 W1 O34 72.1(3) . . ?
O23 W2 O36 103.6(4) . . ?
O23 W2 O28 101.5(4) . . ?
O36 W2 O28 85.7(3) . . ?
O23 W2 O39 99.3(3) . . ?
O36 W2 O39 90.4(3) . . ?
O28 W2 O39 159.1(3) . . ?
O23 W2 O13 98.5(3) . . ?
O36 W2 O13 157.8(3) . . ?
O28 W2 O13 87.4(3) . . ?
O39 W2 O13 88.6(3) . . ?
O23 W2 O17 168.8(3) . . ?
O36 W2 O17 85.5(3) . . ?
O28 W2 O17 85.5(3) . . ?
O39 W2 O17 73.8(3) . . ?
O13 W2 O17 72.9(3) . . ?
O6 W3 O37 101.3(4) . . ?
O6 W3 O31 101.1(3) . . ?
O37 W3 O31 85.8(3) . . ?
O6 W3 O19 100.9(3) . . ?
O37 W3 O19 89.9(3) . . ?
O31 W3 O19 158.0(3) . . ?
O6 W3 O39 101.1(4) . . ?
O37 W3 O39 157.6(3) . . ?
O31 W3 O39 88.3(3) . . ?
O19 W3 O39 87.6(3) . . ?
O6 W3 O17 171.8(3) . . ?
O37 W3 O17 84.6(3) . . ?
O31 W3 O17 84.8(3) . . ?
O19 W3 O17 73.3(3) . . ?
O39 W3 O17 73.3(3) . . ?
O27 W4 O22 100.1(4) . . ?
O27 W4 O40 101.8(4) . . ?
O22 W4 O40 89.4(3) . . ?
O27 W4 O26 103.0(4) . . ?
O22 W4 O26 156.9(3) . . ?
O40 W4 O26 85.5(3) . . ?
O27 W4 O30 100.5(3) . . ?
O22 W4 O30 87.8(3) . . ?
O40 W4 O30 157.6(3) . . ?
O26 W4 O30 88.3(3) . . ?
O27 W4 O34 170.2(3) . . ?
O22 W4 O34 73.0(3) . . ?
O40 W4 O34 85.4(3) . . ?
O26 W4 O34 84.1(3) . . ?
O30 W4 O34 72.6(3) . . ?
O10 W5 O21 103.5(3) . . ?
O10 W5 O25 103.0(4) . . ?
O21 W5 O25 86.4(3) . . ?
O10 W5 O18 100.1(3) . . ?
O21 W5 O18 156.4(3) . . ?
O25 W5 O18 89.9(3) . . ?
O10 W5 O33 98.9(4) . . ?
O21 W5 O33 88.1(3) . . ?
O25 W5 O33 158.0(3) . . ?
O18 W5 O33 86.7(3) . . ?
O10 W5 O20 167.7(3) . . ?
O21 W5 O20 84.8(3) . . ?
O25 W5 O20 86.4(3) . . ?
O18 W5 O20 71.7(3) . . ?
O33 W5 O20 71.9(3) . . ?
O7 W6 O2 101.7(3) . . ?
O7 W6 O36 101.9(4) . . ?
O2 W6 O36 156.3(3) . . ?
O7 W6 O29 102.1(4) . . ?
O2 W6 O29 91.1(3) . . ?
O36 W6 O29 85.6(3) . . ?
O7 W6 O8 99.9(4) . . ?
O2 W6 O8 86.9(3) . . ?
O36 W6 O8 87.5(3) . . ?
O29 W6 O8 157.9(3) . . ?
O7 W6 O11 170.6(3) . . ?
O2 W6 O11 73.0(3) . . ?
O36 W6 O11 83.4(3) . . ?
O29 W6 O11 85.9(3) . . ?
O8 W6 O11 72.4(3) . . ?
O38 W7 O21 102.6(4) . . ?
O38 W7 O13 99.6(4) . . ?
O21 W7 O13 89.5(3) . . ?
O38 W7 O32 102.7(4) . . ?
O21 W7 O32 85.4(3) . . ?
O13 W7 O32 157.7(3) . . ?
O38 W7 O19 99.6(3) . . ?
O21 W7 O19 157.7(3) . . ?
O13 W7 O19 87.7(3) . . ?
O32 W7 O19 88.9(3) . . ?
O38 W7 O17 169.5(3) . . ?
O21 W7 O17 85.1(3) . . ?
O13 W7 O17 73.0(3) . . ?
O32 W7 O17 84.9(3) . . ?
O19 W7 O17 73.0(3) . . ?
O35 W8 O16 101.2(4) . . ?
O35 W8 O30 101.4(3) . . ?
O16 W8 O30 91.2(3) . . ?
O35 W8 O37 100.5(3) . . ?
O16 W8 O37 86.0(3) . . ?
O30 W8 O37 158.1(3) . . ?
O35 W8 O4 99.7(4) . . ?
O16 W8 O4 159.0(3) . . ?
O30 W8 O4 87.2(3) . . ?
O37 W8 O4 87.7(3) . . ?
O35 W8 O34 171.2(3) . . ?
O16 W8 O34 86.3(3) . . ?
O30 W8 O34 73.7(3) . . ?
O37 W8 O34 84.5(3) . . ?
O4 W8 O34 73.1(3) . . ?
O3 W9 O26 102.4(4) . . ?
O3 W9 O24 102.4(4) . . ?
O26 W9 O24 85.6(3) . . ?
O3 W9 O2 100.7(4) . . ?
O26 W9 O2 156.9(3) . . ?
O24 W9 O2 88.4(3) . . ?
O3 W9 O12 99.8(3) . . ?
O26 W9 O12 90.3(3) . . ?
O24 W9 O12 157.8(3) . . ?
O2 W9 O12 86.9(3) . . ?
O3 W9 O11 170.5(4) . . ?
O26 W9 O11 84.3(3) . . ?
O24 W9 O11 84.7(3) . . ?
O2 W9 O11 73.0(3) . . ?
O12 W9 O11 73.2(3) . . ?
O9 W10 O31 101.7(3) . . ?
O9 W10 O8 100.6(4) . . ?
O31 W10 O8 90.3(3) . . ?
O9 W10 O12 99.9(3) . . ?
O31 W10 O12 158.3(3) . . ?
O8 W10 O12 88.0(3) . . ?
O9 W10 O16 101.4(4) . . ?
O31 W10 O16 84.6(3) . . ?
O8 W10 O16 158.0(3) . . ?
O12 W10 O16 88.9(3) . . ?
O9 W10 O11 171.6(3) . . ?
O31 W10 O11 84.8(3) . . ?
O8 W10 O11 73.9(3) . . ?
O12 W10 O11 73.9(3) . . ?
O16 W10 O11 84.3(3) . . ?
O14 W11 O24 101.8(4) . . ?
O14 W11 O18 101.3(4) . . ?
O24 W11 O18 156.9(3) . . ?
O14 W11 O1 100.0(4) . . ?
O24 W11 O1 89.7(3) . . ?
O18 W11 O1 88.0(3) . . ?
O14 W11 O40 101.9(4) . . ?
O24 W11 O40 86.0(3) . . ?
O18 W11 O40 87.6(3) . . ?
O1 W11 O40 158.1(3) . . ?
O14 W11 O20 170.5(3) . . ?
O24 W11 O20 84.9(3) . . ?
O18 W11 O20 72.4(3) . . ?
O1 W11 O20 73.1(3) . . ?
O40 W11 O20 85.1(3) . . ?
O5 W12 O28 102.4(4) . . ?
O5 W12 O29 102.2(4) . . ?
O28 W12 O29 85.9(3) . . ?
O5 W12 O33 100.0(4) . . ?
O28 W12 O33 90.2(3) . . ?
O29 W12 O33 157.7(3) . . ?
O5 W12 O1 99.6(4) . . ?
O28 W12 O1 157.9(3) . . ?
O29 W12 O1 87.5(3) . . ?
O33 W12 O1 87.9(3) . . ?
O5 W12 O20 169.6(3) . . ?
O28 W12 O20 85.6(3) . . ?
O29 W12 O20 84.8(3) . . ?
O33 W12 O20 73.0(3) . . ?
O1 W12 O20 72.9(3) . . ?
O11 Si1 O20 109.3(4) . . ?
O11 Si1 O34 109.8(4) . . ?
O20 Si1 O34 109.8(4) . . ?
O11 Si1 O17 109.7(4) . . ?
O20 Si1 O17 109.0(4) . . ?
O34 Si1 O17 109.2(4) . . ?
W4 O40 W11 150.9(5) . . ?
W2 O39 W3 121.2(4) . . ?
W3 O37 W8 151.2(4) . . ?
W2 O36 W6 152.1(4) . . ?
W8 O35 Pb2 159.8(5) . 1_545 ?
Si1 O34 W8 123.4(4) . . ?
Si1 O34 W4 124.1(4) . . ?
W8 O34 W4 91.6(3) . . ?
Si1 O34 W1 124.5(4) . . ?
W8 O34 W1 91.9(3) . . ?
W4 O34 W1 91.7(3) . . ?
W12 O33 W5 123.5(4) . . ?
W1 O32 W7 151.7(4) . . ?
W10 O31 W3 152.2(4) . . ?
W8 O30 W4 122.1(4) . . ?
W12 O29 W6 150.8(4) . . ?
W12 O28 W2 150.7(4) . . ?
W9 O26 W4 152.4(4) . . ?
W5 O25 W1 150.5(4) . . ?
W11 O24 W9 151.3(4) . . ?
W4 O22 W1 123.1(4) . . ?
W5 O21 W7 151.6(4) . . ?
Si1 O20 W12 125.1(4) . . ?
Si1 O20 W11 124.0(4) . . ?
W12 O20 W11 91.9(2) . . ?
Si1 O20 W5 123.1(4) . . ?
W12 O20 W5 91.7(2) . . ?
W11 O20 W5 91.4(3) . . ?
W3 O19 W7 121.6(3) . . ?
W11 O18 W5 124.5(4) . . ?
Si1 O17 W2 123.7(4) . . ?
Si1 O17 W3 123.5(4) . . ?
W2 O17 W3 91.7(3) . . ?
Si1 O17 W7 124.3(4) . . ?
W2 O17 W7 92.3(2) . . ?
W3 O17 W7 92.1(2) . . ?
W8 O16 W10 151.7(4) . . ?
W7 O13 W2 121.8(4) . . ?
W10 O12 W9 121.8(4) . . ?
Si1 O11 W10 125.1(4) . . ?
Si1 O11 W9 124.1(4) . . ?
W10 O11 W9 91.2(2) . . ?
Si1 O11 W6 124.1(4) . . ?
W10 O11 W6 91.3(3) . . ?
W9 O11 W6 90.9(2) . . ?
W10 O8 W6 122.3(4) . . ?
W12 O5 Pb1 151.7(4) . 1_655 ?
W1 O4 W8 122.4(4) . . ?
C7 O7D Pb2 124.4(7) . . ?
W6 O2 W9 123.2(4) . . ?
C6 O6D Pb1 124.1(8) . . ?
C5 O5D Pb1 123.9(8) . . ?
C4 O4D Pb2 144.9(8) . . ?
W11 O1 W12 122.1(4) . . ?
C3 O3D Pb2 120.4(7) . . ?
C2 O2D Pb2 131.3(8) . . ?
C1 O1D Pb1 123.1(8) . . ?
C8 O8D Pb1 136.4(8) . . ?
C10 O10D Pb1 130.5(9) . . ?
C9 O9D Pb2 123.7(10) . . ?
C7 N7 C71 120.8(10) . . ?
C7 N7 C72 121.0(10) . . ?
C71 N7 C72 118.1(10) . . ?
C4 N4 C42 121.8(11) . . ?
C4 N4 C41 119.4(11) . . ?
C42 N4 C41 118.7(10) . . ?
C8 N8 C81 122.1(11) . . ?
C8 N8 C82 118.2(11) . . ?
C81 N8 C82 119.7(10) . . ?
C3 N3 C32 122.1(11) . . ?
C3 N3 C31 119.0(11) . . ?
C32 N3 C31 118.4(11) . . ?
C1 N1 C12 122.1(13) . . ?
C1 N1 C11 121.4(11) . . ?
C12 N1 C11 116.5(11) . . ?
C5 N5 C52 120.7(11) . . ?
C5 N5 C51 122.3(12) . . ?
C52 N5 C51 117.0(10) . . ?
C6 N6 C62 121.1(13) . . ?
C6 N6 C61 122.7(13) . . ?
C62 N6 C61 116.2(12) . . ?
O3D C3 N3 125.8(12) . . ?
O3D C3 H3A 117.1 . . ?
N3 C3 H3A 117.1 . . ?
N7 C71 H71A 109.5 . . ?
N7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O4D C4 N4 126.2(13) . . ?
O4D C4 H4A 116.9 . . ?
N4 C4 H4A 116.9 . . ?
O5D C5 N5 124.6(13) . . ?
O5D C5 H5A 117.7 . . ?
N5 C5 H5A 117.7 . . ?
N8 C81 H81A 109.5 . . ?
N8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O7D C7 N7 122.7(11) . . ?
O7D C7 H7A 118.7 . . ?
N7 C7 H7A 118.7 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N8 C82 H82A 109.5 . . ?
N8 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N8 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O8D C8 N8 123.8(13) . . ?
O8D C8 H8A 118.1 . . ?
N8 C8 H8A 118.1 . . ?
N7 C72 H72A 109.5 . . ?
N7 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N7 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O6D C6 N6 126.5(13) . . ?
O6D C6 H6A 116.8 . . ?
N6 C6 H6A 116.8 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1D C1 N1 125.1(14) . . ?
O1D C1 H1A 117.4 . . ?
N1 C1 H1A 117.4 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1S N1S C2S 121.6(12) . . ?
C1S N1S C3S 121.7(11) . . ?
C2S N1S C3S 116.5(11) . . ?
C2 N2 C22 119.4(10) . . ?
C2 N2 C21 122.1(12) . . ?
C22 N2 C21 118.3(11) . . ?
C10 N10 C101 123.3(14) . . ?
C10 N10 C102 121.8(14) . . ?
C101 N10 C102 114.8(12) . . ?
C9 N9 C91 124.2(13) . . ?
C9 N9 C92 118.7(13) . . ?
C91 N9 C92 117.1(12) . . ?
O1S C1S N1S 125.7(13) . . ?
O1S C1S H1SA 117.1 . . ?
N1S C1S H1SA 117.1 . . ?
O2D C2 N2 125.9(12) . . ?
O2D C2 H2A 117.1 . . ?
N2 C2 H2A 117.1 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9D C9 N9 125.8(15) . . ?
O9D C9 H9A 117.1 . . ?
N9 C9 H9A 117.1 . . ?
N9 C91 H91A 109.5 . . ?
N9 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N9 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N10 C101 H10A 109.5 . . ?
N10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10D C10 N10 122.1(16) . . ?
O10D C10 H10D 118.9 . . ?
N10 C10 H10D 118.9 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C92 H92A 109.5 . . ?
N9 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N9 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N10 C102 H10E 109.5 . . ?
N10 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N10 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?

_refine_diff_density_max         4.019
_refine_diff_density_min         -2.492
_refine_diff_density_rms         0.354

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1486525'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1_a                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         31 Report
RESPONSE: The structure has a lot of disordered DMF molecules with small occupancies.
;
_vrf_PLAT220_1_a                 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.9 Ratio
RESPONSE: The structure has a lot of disordered DMF molecules with small occupancies.
;
_vrf_PLAT221_1_a                 
;
PROBLEM: Solv./Anion Resd 2   C   Ueq(max)/Ueq(min) Range        8.2 Ratio
RESPONSE: The structure has a lot of disordered DMF molecules with small occupancies.
;
_vrf_PLAT972_1_a                 
;
PROBLEM: Check Calcd Residual Density  0.72A From     Pb2      -2.96 eA-3
RESPONSE: Truncation error of Fourier series without any chemical sense
;
# Added during the CSD deposition process: Monday 20 June 2016 05:41 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Pb3[P2W18O62]*14.5HCON(CH3)2*1.3H2O
_chemical_formula_sum            'C43.50 H104.10 N14.50 O77.80 P2 Pb3 W18'
_chemical_formula_weight         6068.12

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   27.4927(6)
_cell_length_b                   17.8801(6)
_cell_length_c                   25.0895(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12333.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14838
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      29.3170

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.268
_exptl_crystal_F_000             10788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    20.909
_shelx_estimated_absorpt_T_min   0.188
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            40347
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12988
_reflns_number_gt                10172
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0307P)²+280.2498P] 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         12988
_refine_ls_number_parameters     646
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_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_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
C1 C 0.5688(13) 0.2500 0.8042(13) 0.093(11) Uiso 1 2 d S . P . .
H1A H 0.6040 0.2500 0.7980 0.139 Uiso 1 2 calc R U P . .
H1B H 0.5598 0.2948 0.8245 0.139 Uiso 0.5 1 calc R U P . .
H1C H 0.5598 0.2052 0.8245 0.139 Uiso 0.5 1 calc R U P . .
C66 C 0.6809(8) 0.7500 0.5493(8) 0.039(5) Uiso 1 2 d S . P . .
H52A H 0.6571 0.7500 0.5768 0.047 Uiso 1 2 calc R U P . .
C3 C 0.5693(12) 0.2500 0.7063(13) 0.089(10) Uiso 1 2 d S . P . .
H3A H 0.6042 0.2500 0.7141 0.134 Uiso 1 2 calc R U P . .
H3B H 0.5611 0.2052 0.6856 0.134 Uiso 0.5 1 calc R U P . .
H3C H 0.5611 0.2948 0.6856 0.134 Uiso 0.5 1 calc R U P . .
C4 C 0.4958(11) 0.2500 0.7528(12) 0.071(8) Uiso 1 2 d S . P . .
H4A H 0.4800 0.2500 0.7865 0.085 Uiso 1 2 calc R U P . .
C8 C 0.6141(8) 0.7500 0.4873(8) 0.041(5) Uiso 1 2 d S . P . .
H8A H 0.6104 0.7500 0.4484 0.061 Uiso 1 2 calc R U P . .
H8B H 0.5986 0.7052 0.5021 0.061 Uiso 0.5 1 calc R U P . .
H8C H 0.5986 0.7948 0.5021 0.061 Uiso 0.5 1 calc R U P . .
C55 C 0.4443(15) 0.144(2) 0.6252(15) 0.145(13) Uiso 1 1 d . . . . .
N8 N 0.4167(10) 0.1468(17) 0.8787(11) 0.050(7) Uiso 0.5 1 d . . P . .
C12 C 0.6147(12) 0.2500 0.5628(14) 0.022(8) Uiso 0.5 2 d S . P . .
H12A H 0.6001 0.2500 0.5971 0.026 Uiso 0.5 2 calc R U P . .
C14 C 0.7448(7) 0.4726(12) 0.6601(10) 0.077(7) Uani 1 1 d . . . . .
C23 C 0.5991(12) 0.2500 0.4686(12) 0.017(7) Uiso 0.5 2 d S . P . .
H23A H 0.5701 0.2500 0.4458 0.026 Uiso 0.5 2 calc R U P . .
H23B H 0.6185 0.2948 0.4612 0.026 Uiso 0.25 1 calc R U P . .
H23C H 0.6185 0.2052 0.4612 0.026 Uiso 0.25 1 calc R U P . .
O2W O 0.6784(16) 0.7500 1.0061(16) 0.079(12) Uiso 0.5 2 d S . P . .
C32 C 0.8631(12) 0.487(2) 0.4558(13) 0.051(9) Uiso 0.5 1 d . . P . .
H32A H 0.8280 0.4946 0.4599 0.076 Uiso 0.5 1 calc R U P A 3
H32B H 0.8728 0.5005 0.4194 0.076 Uiso 0.5 1 calc R U P A 3
H32C H 0.8712 0.4348 0.4626 0.076 Uiso 0.5 1 calc R U P A 3
C33A C 0.3028(16) 0.141(3) 0.6822(17) 0.076(12) Uiso 0.5 1 d D . P D .
C34 C 0.7011(14) 0.7500 0.4598(15) 0.104(12) Uiso 1 2 d S . P . .
H34A H 0.6850 0.7500 0.4250 0.156 Uiso 1 2 calc R U P . .
H34B H 0.7214 0.7948 0.4632 0.156 Uiso 0.5 1 calc R U P . .
H34C H 0.7214 0.7052 0.4632 0.156 Uiso 0.5 1 calc R U P . .
N2 N 0.5434(7) 0.2500 0.7534(7) 0.041(4) Uiso 1 2 d S . P . .
N4 N 0.6653(6) 0.7500 0.5008(7) 0.038(4) Uiso 1 2 d S . P . .
O36 O 0.4525(3) 0.6310(5) 0.8876(3) 0.025(2) Uani 1 1 d . . . . .
O1A O 0.8259(6) 0.5708(9) 0.5364(6) 0.094(6) Uani 1 1 d . . . . .
O3 O 0.4667(3) 0.6313(5) 0.6151(3) 0.027(2) Uani 1 1 d . . . . .
O4 O 0.5435(3) 0.5451(5) 0.6431(3) 0.025(2) Uani 1 1 d . . . . .
O5 O 0.4415(3) 0.5448(5) 0.6982(3) 0.0214(19) Uani 1 1 d . . . . .
O6 O 0.3713(3) 0.6257(5) 0.6472(3) 0.029(2) Uani 1 1 d . . . . .
O7 O 0.4361(3) 0.5445(5) 0.8017(3) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.5312(3) 0.5450(5) 0.8717(3) 0.024(2) Uani 1 1 d . . . . .
O9 O 0.3606(3) 0.6268(5) 0.8437(3) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.4157(4) 0.4086(6) 0.7489(4) 0.040(3) Uani 1 1 d . . . . .
N10 N 0.5855(11) 0.2500 0.5198(12) 0.029(7) Uiso 0.5 2 d S . P . .
O11 O 0.5957(4) 0.4108(6) 0.6490(4) 0.048(3) Uani 1 1 d . . . . .
O011 O 0.5073(3) 0.6645(5) 0.7038(3) 0.0210(19) Uani 1 1 d . . . . .
O13 O 0.5830(4) 0.4090(6) 0.8703(4) 0.040(3) Uani 1 1 d . . . . .
O14 O 0.5269(4) 0.6312(6) 0.9627(3) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.5110(4) 0.7500 0.8983(5) 0.024(3) Uiso 1 2 d S . P . .
O015 O 0.5318(3) 0.5515(5) 0.7560(3) 0.0185(18) Uani 1 1 d . . . . .
O16 O 0.6858(3) 0.6266(6) 0.8758(4) 0.040(3) Uani 1 1 d . . . . .
O016 O 0.5022(3) 0.6639(5) 0.8049(3) 0.023(2) Uani 1 1 d . . . . .
O17 O 0.5864(3) 0.6646(5) 0.8747(3) 0.026(2) Uani 1 1 d . . . . .
O18 O 0.6489(4) 0.7500 0.8251(5) 0.026(3) Uiso 1 2 d S . P . .
O19 O 0.6165(3) 0.5461(5) 0.8250(4) 0.029(2) Uani 1 1 d . . . . .
O20 O 0.6756(3) 0.6315(6) 0.7657(4) 0.030(2) Uani 1 1 d . . . . .
O1W O 0.6300(16) 0.7500 0.9876(16) 0.082(12) Uiso 0.5 2 d S . P . .
O21 O 0.6545(4) 0.7500 0.7042(4) 0.022(3) Uiso 1 2 d S . P . .
O22 O 0.6230(3) 0.5453(5) 0.7001(4) 0.030(2) Uani 1 1 d . . . . .
O23 O 0.5845(3) 0.6654(5) 0.7590(3) 0.023(2) Uani 1 1 d . . . . .
O24 O 0.5980(3) 0.6636(5) 0.6458(3) 0.026(2) Uani 1 1 d . . . . .
O25 O 0.5501(3) 0.6258(6) 0.5513(4) 0.035(2) Uani 1 1 d . . . . .
O26 O 0.5284(4) 0.7500 0.6109(4) 0.023(3) Uiso 1 2 d S . P . .
O27 O 0.4108(3) 0.6623(5) 0.7483(3) 0.024(2) Uani 1 1 d . . . . .
O28 O 0.4191(4) 0.7500 0.8323(4) 0.019(3) Uiso 1 2 d S . P . .
O29 O 0.4277(4) 0.7500 0.6661(4) 0.023(3) Uiso 1 2 d S . P . .
O32 O 0.7249(5) 0.7500 0.5634(6) 0.043(4) Uiso 1 2 d S . P F .
O33 O 0.6969(3) 0.6274(6) 0.6582(4) 0.039(3) Uani 1 1 d . . . . .
O34A O 0.7783(7) 0.5151(13) 0.6528(9) 0.035(5) Uiso 0.5 1 d . . P F .
O34B O 0.7754(10) 0.5029(17) 0.6292(12) 0.061(8) Uiso 0.5 1 d . . P F .
O35 O 0.7123(6) 0.5782(10) 0.5448(6) 0.092(5) Uani 1 1 d . . . . .
O37 O 0.4698(6) 0.2500 0.7135(7) 0.061(5) Uiso 1 2 d S . P D .
O40 O 0.6587(12) 0.2500 0.5600(13) 0.055(9) Uiso 0.5 2 d S . P . .
O3W O 0.720(2) 0.7500 0.985(2) 0.064(17) Uiso 0.3 2 d S . P . .
O41 O 0.3037(13) 0.172(2) 0.7404(14) 0.104(11) Uiso 0.5 1 d . . P D .
C47 C 0.537(3) 0.2500 0.530(4) 0.14(4) Uiso 0.5 2 d S . P . .
H47A H 0.5321 0.2500 0.5686 0.216 Uiso 0.5 2 calc R U P . .
H47B H 0.5225 0.2948 0.5144 0.216 Uiso 0.25 1 calc R U P . .
H47C H 0.5225 0.2052 0.5144 0.216 Uiso 0.25 1 calc R U P . .
N9 N 0.2691(15) 0.067(2) 0.6815(16) 0.094(12) Uiso 0.5 1 d D . P . .
P1 P 0.53173(10) 0.63952(18) 0.75615(11) 0.0132(6) Uiso 1 1 d . . . . .
W1 W 0.42639(2) 0.64483(3) 0.67571(2) 0.02180(13) Uani 1 1 d . . . . .
W2 W 0.53607(2) 0.64493(3) 0.61602(2) 0.02175(12) Uani 1 1 d . . . . .
W3 W 0.41884(2) 0.64499(3) 0.82180(2) 0.01822(12) Uani 1 1 d . . . . .
W4 W 0.52109(2) 0.64544(3) 0.89569(2) 0.02199(12) Uani 1 1 d . . . . .
W5 W 0.46056(2) 0.47484(3) 0.75129(2) 0.02252(13) Uani 0.9 1 d . . P B .
W6 W 0.64694(2) 0.64536(3) 0.69736(2) 0.02535(13) Uani 1 1 d . . . . .
W7 W 0.57052(2) 0.47508(4) 0.69128(2) 0.02382(14) Uani 0.9 1 d . . P B .
W8 W 0.56357(2) 0.47476(3) 0.82568(2) 0.02300(14) Uani 0.9 1 d . . P B .
W9 W 0.64095(2) 0.64505(3) 0.83109(2) 0.02470(13) Uani 1 1 d . . . . .
Pb1 Pb 0.77621(2) 0.63938(3) 0.60264(2) 0.02715(13) Uani 1 1 d . . . . .
Pb2 Pb 0.38146(4) 0.22668(7) 0.71559(4) 0.0413(3) Uani 0.5 1 d . . P . .
C36 C 0.4592(14) 0.187(2) 0.9012(16) 0.070(11) Uiso 0.5 1 d . . P . .
H36A H 0.4735 0.1570 0.9300 0.106 Uiso 0.5 1 calc R U P . .
H36B H 0.4835 0.1948 0.8732 0.106 Uiso 0.5 1 calc R U P . .
H36C H 0.4488 0.2354 0.9154 0.106 Uiso 0.5 1 calc R U P . .
C37 C 0.4069(14) 0.074(2) 0.8961(15) 0.064(10) Uiso 0.5 1 d . . P . .
C38 C 0.3903(14) 0.178(2) 0.8375(15) 0.062(10) Uiso 0.5 1 d . . P . .
H38A H 0.3666 0.1488 0.8192 0.074 Uiso 0.5 1 calc R U P . .
O2A O 0.3983(8) 0.2500 0.8232(9) 0.086(6) Uiso 1 2 d S . P . .
O1B O 0.5871(4) 0.4339(6) 0.7590(4) 0.036(2) Uiso 1 1 d . . . B 1
O2B O 0.5079(4) 0.4328(7) 0.7020(4) 0.042(3) Uiso 1 1 d . . . B 1
O3B O 0.5008(3) 0.4337(6) 0.8065(4) 0.033(2) Uiso 1 1 d . . . B 1
W1X W 0.4970(3) 0.4781(5) 0.8295(3) 0.058(2) Uiso 0.1 1 d . . P B 2
W2X W 0.6066(4) 0.4793(6) 0.7699(4) 0.073(2) Uiso 0.1 1 d . . P B 2
W3X W 0.5051(4) 0.4725(7) 0.6940(4) 0.074(3) Uiso 0.1 1 d . . P B 2
C31A C 0.9344(8) 0.5318(14) 0.4934(9) 0.086(7) Uiso 0.5 1 d . . P C 3
H31A H 0.9458 0.5000 0.4641 0.128 Uiso 0.5 1 calc R U P C 3
H31B H 0.9473 0.5825 0.4889 0.128 Uiso 0.5 1 calc R U P C 3
H31C H 0.9456 0.5113 0.5274 0.128 Uiso 0.5 1 calc R U P C 3
N1A N 0.8885(8) 0.5340(14) 0.4930(8) 0.030(5) Uiso 0.5 1 d . . P C 3
C1A C 0.8618(10) 0.5728(18) 0.5280(11) 0.031(6) Uiso 0.5 1 d . . P C 3
H1A1 H 0.8796 0.6082 0.5483 0.037 Uiso 0.5 1 calc R U P C 3
C31B C 0.9344(8) 0.5318(14) 0.4934(9) 0.086(7) Uiso 0.5 1 d . . P C 4
H31D H 0.9632 0.5017 0.4850 0.128 Uiso 0.5 1 calc R U P C 4
H31E H 0.9130 0.5340 0.4621 0.128 Uiso 0.5 1 calc R U P C 4
H31F H 0.9445 0.5826 0.5031 0.128 Uiso 0.5 1 calc R U P C 4
N1B N 0.9038(9) 0.4921(16) 0.5454(10) 0.042(6) Uiso 0.5 1 d . . P C 4
C1B C 0.8615(12) 0.521(2) 0.5669(13) 0.047(8) Uiso 0.5 1 d . . P C 4
H1BA H 0.8541 0.5097 0.6030 0.057 Uiso 0.5 1 calc R U P C 4
C2B C 0.9361(13) 0.445(2) 0.5775(14) 0.052(9) Uiso 0.5 1 d . . P C 4
O39 O 0.3834(8) 0.1748(13) 0.6462(8) 0.046(5) Uiso 0.5 1 d . . P D 5
N11 N 0.4189(11) 0.0917(19) 0.5947(12) 0.055(8) Uiso 0.5 1 d . . P D 5
C52 C 0.3747(18) 0.060(3) 0.574(2) 0.096(16) Uiso 0.5 1 d . . P D 5
H52B H 0.3824 0.0174 0.5515 0.144 Uiso 0.5 1 calc R U P D 5
H52C H 0.3543 0.0436 0.6041 0.144 Uiso 0.5 1 calc R U P D 5
H52D H 0.3572 0.0980 0.5536 0.144 Uiso 0.5 1 calc R U P D 5
C45 C 0.4616(13) 0.052(2) 0.5752(14) 0.048(9) Uiso 0.5 1 d . . P D 5
H45A H 0.4515 0.0114 0.5519 0.073 Uiso 0.5 1 calc R U P D 5
H45B H 0.4822 0.0872 0.5551 0.073 Uiso 0.5 1 calc R U P D 5
H45C H 0.4800 0.0323 0.6054 0.073 Uiso 0.5 1 calc R U P D 5
O38 O 0.4124(8) 0.1478(12) 0.6358(7) 0.031(4) Uiso 0.5 1 d . . P D 6
N7 N 0.4627(11) 0.095(2) 0.5818(12) 0.049(8) Uiso 0.5 1 d . . P D 6
C39 C 0.4219(17) 0.037(3) 0.5633(18) 0.080(13) Uiso 0.5 1 d . . P D 6
H39A H 0.3909 0.0506 0.5801 0.120 Uiso 0.5 1 calc R U P D 6
H39B H 0.4185 0.0395 0.5245 0.120 Uiso 0.5 1 calc R U P D 6
H39C H 0.4312 -0.0134 0.5740 0.120 Uiso 0.5 1 calc R U P D 6
C41 C 0.5059(17) 0.079(3) 0.5600(18) 0.087(14) Uiso 0.5 1 d . . P D 6
H41A H 0.5018 0.0422 0.5316 0.130 Uiso 0.5 1 calc R U P D 6
H41B H 0.5199 0.1252 0.5451 0.130 Uiso 0.5 1 calc R U P D 6
H41C H 0.5278 0.0592 0.5874 0.130 Uiso 0.5 1 calc R U P D 6
C28A C 0.6499(19) 0.482(3) 0.547(2) 0.122(19) Uiso 0.6 1 d . . P E 7
H28A H 0.6555 0.5267 0.5688 0.183 Uiso 0.6 1 calc R U P E 7
H28B H 0.6196 0.4871 0.5272 0.183 Uiso 0.6 1 calc R U P E 7
H28C H 0.6475 0.4381 0.5710 0.183 Uiso 0.6 1 calc R U P E 7
C35B C 0.7017(18) 0.414(3) 0.4694(19) 0.230(17) Uani 1 1 d . U . E 7
H35A H 0.7330 0.4270 0.4529 0.345 Uiso 1 1 calc R U . E 7
H35B H 0.7041 0.3646 0.4859 0.345 Uiso 1 1 calc R U . E 7
H35C H 0.6762 0.4137 0.4422 0.345 Uiso 1 1 calc R U . E 7
N21A N 0.6894(10) 0.4715(16) 0.5114(11) 0.126(8) Uiso 0.6 1 d . . P E 7
N6A N 0.7426(10) 0.4009(16) 0.6638(10) 0.122(8) Uiso 0.5 1 d . . P F 8
C49 C 0.8004(19) 0.365(3) 0.680(2) 0.100(16) Uiso 0.5 1 d . . P F 8
H49A H 0.7985 0.3099 0.6828 0.150 Uiso 0.5 1 calc R U P F 8
H49B H 0.8238 0.3781 0.6522 0.150 Uiso 0.5 1 calc R U P F 8
H49C H 0.8112 0.3854 0.7142 0.150 Uiso 0.5 1 calc R U P F 8
C30B C 0.7064(16) 0.348(3) 0.6700(17) 0.065(11) Uiso 0.5 1 d . . P F 8
H30A H 0.7210 0.2981 0.6709 0.097 Uiso 0.5 1 calc R U P F 8
H30B H 0.6890 0.3575 0.7034 0.097 Uiso 0.5 1 calc R U P F 8
H30C H 0.6836 0.3514 0.6401 0.097 Uiso 0.5 1 calc R U P F 8
N6B N 0.7426(10) 0.4009(16) 0.6638(10) 0.122(8) Uiso 0.5 1 d . . P F 9
C70 C 0.764(2) 0.352(4) 0.614(3) 0.14(2) Uiso 0.5 1 d . . P F 9
H70A H 0.7600 0.2985 0.6215 0.212 Uiso 0.5 1 calc R U P F 9
H70B H 0.7458 0.3646 0.5813 0.212 Uiso 0.5 1 calc R U P F 9
H70C H 0.7984 0.3634 0.6088 0.212 Uiso 0.5 1 calc R U P F 9
C30A C 0.699(2) 0.362(4) 0.700(3) 0.12(2) Uiso 0.5 1 d . . P F 9
H30D H 0.7026 0.3077 0.6987 0.183 Uiso 0.5 1 calc R U P F 9
H30E H 0.7023 0.3794 0.7370 0.183 Uiso 0.5 1 calc R U P F 9
H30F H 0.6675 0.3768 0.6859 0.183 Uiso 0.5 1 calc R U P F 9
C29B C 0.7219(14) 0.530(2) 0.5167(15) 0.142(13) Uiso 1 1 d . . . G 10
C28B C 0.649(2) 0.439(4) 0.533(2) 0.070(15) Uiso 0.4 1 d . . P G 10
H28D H 0.6395 0.3948 0.5126 0.105 Uiso 0.4 1 calc R U P G 10
H28E H 0.6556 0.4239 0.5702 0.105 Uiso 0.4 1 calc R U P G 10
H28F H 0.6218 0.4750 0.5332 0.105 Uiso 0.4 1 calc R U P G 10
N21B N 0.6894(10) 0.4715(16) 0.5114(11) 0.126(8) Uiso 0.4 1 d . . P G 10
C51 C 0.270(2) -0.013(3) 0.691(2) 0.113(19) Uiso 0.5 1 d D . P H 11
C58 C 0.217(3) 0.068(5) 0.682(3) 0.10(2) Uiso 0.35 1 d . . P H 12
C59 C 0.227(2) 0.110(5) 0.667(10) 0.14(9) Uiso 0.15 1 d D . P H 12
C18 C 0.8513(11) 0.729(2) 0.4468(12) 0.053(9) Uiso 0.5 1 d . . P F 13
N5 N 0.8863(6) 0.7500 0.4899(6) 0.032(4) Uiso 1 2 d S . P F 13
C67 C 0.9380(9) 0.7500 0.4732(10) 0.052(6) Uiso 1 2 d S . P F 13
H55A H 0.9399 0.7500 0.4342 0.079 Uiso 1 2 calc R U P F 13
H55B H 0.9542 0.7948 0.4872 0.079 Uiso 0.5 1 calc R U P F 13
H55C H 0.9542 0.7052 0.4872 0.079 Uiso 0.5 1 calc R U P F 13
C53 C 0.8735(8) 0.7500 0.5395(9) 0.041(5) Uiso 1 2 d S . P F 13
H53A H 0.8988 0.7500 0.5653 0.049 Uiso 1 2 calc R U P F 13
O31 O 0.8308(6) 0.7500 0.5566(6) 0.046(4) Uiso 1 2 d S . P F 13
C25 C 0.7882(10) 0.6463(17) 0.7617(11) 0.033(7) Uiso 0.5 1 d . . P . .
N12 N 0.7822(7) 0.7261(12) 0.7666(8) 0.033(6) Uiso 0.5 1 d . . P F .
O30 O 0.7803(5) 0.7500 0.6779(5) 0.031(3) Uiso 1 2 d S . P F .
C56 C 0.7798(9) 0.7732(14) 0.7260(9) 0.029(6) Uiso 0.5 1 d . . P . .
C57 C 0.7799(8) 0.7500 0.8210(8) 0.040(5) Uiso 1 2 d S . P . .


_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 N2 1.46(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C66 O32 1.26(2) . ?
C66 N4 1.29(3) . ?
C66 H52A 0.9500 . ?
C3 N2 1.38(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O37 1.22(3) . ?
C4 N2 1.31(3) . ?
C4 H4A 0.9500 . ?
C8 N4 1.45(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C55 O38 0.92(4) . ?
C55 N11 1.40(4) . ?
C55 N7 1.49(5) . ?
C55 O39 1.84(4) . ?
N8 C38 1.38(4) . ?
N8 C37 1.40(5) . ?
N8 C36 1.48(5) . ?
C12 O40 1.21(4) . ?
C12 N10 1.34(4) . ?
C12 H12A 0.9500 . ?
C14 O34A 1.21(3) . ?
C14 O34B 1.27(3) . ?
C14 N6B 1.29(3) . ?
C14 N6A 1.29(3) . ?
C23 N10 1.34(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O2W O3W 1.25(6) . ?
O2W O1W 1.41(5) . ?
C32 N1A 1.44(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A O41 1.56(5) . ?
C33A N9 1.61(6) . ?
C33A Pb2 2.78(5) . ?
C34 N4 1.42(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O36 W3 1.909(8) . ?
O36 W4 1.915(8) . ?
O1A C1A 1.01(3) . ?
O1A C1B 1.53(4) . ?
O1A Pb1 2.476(12) . ?
O3 W1 1.898(8) . ?
O3 W2 1.922(8) . ?
O4 W7 1.892(9) . ?
O4 W2 1.921(9) . ?
O4 W3X 2.104(15) . ?
O5 W5 1.901(8) . ?
O5 W1 1.920(8) . ?
O5 W3X 2.176(14) . ?
O6 W1 1.710(8) . ?
O7 W5 1.898(9) . ?
O7 W3 1.926(10) . ?
O7 W1X 2.168(12) . ?
O8 W1X 1.853(12) . ?
O8 W4 1.914(9) . ?
O8 W8 1.924(9) . ?
O9 W3 1.723(8) . ?
O9 Pb1 2.692(8) 6_557 ?
O10 W5 1.711(10) . ?
O10 Pb2 2.727(10) 7_565 ?
N10 C47 1.35(9) . ?
O11 W7 1.711(10) . ?
O011 P1 1.541(8) . ?
O011 W1 2.361(8) . ?
O011 W2 2.366(8) . ?
O13 W8 1.710(10) . ?
O14 W4 1.709(8) . ?
O15 W4 1.8912(19) 7_575 ?
O15 W4 1.8912(19) . ?
O015 P1 1.574(9) . ?
O015 W3X 2.225(13) . ?
O015 W7 2.373(8) . ?
O015 W8 2.388(8) . ?
O015 W5 2.394(8) . ?
O015 W2X 2.452(13) . ?
O015 W1X 2.459(12) . ?
O16 W9 1.698(9) . ?
O016 P1 1.531(9) . ?
O016 W3 2.354(8) . ?
O016 W4 2.360(8) . ?
O17 W9 1.889(8) . ?
O17 W4 1.902(8) . ?
O18 W9 1.8952(18) 7_575 ?
O18 W9 1.8953(18) . ?
O19 W2X 1.847(14) . ?
O19 W9 1.898(9) . ?
O19 W8 1.936(9) . ?
O20 W6 1.904(9) . ?
O20 W9 1.913(9) . ?
O21 W6 1.8901(17) . ?
O21 W6 1.8902(17) 7_575 ?
O22 W6 1.908(10) . ?
O22 W7 1.925(9) . ?
O22 W2X 2.160(14) . ?
O23 P1 1.526(9) . ?
O23 W6 2.337(8) . ?
O23 W9 2.410(8) . ?
O24 W2 1.890(8) . ?
O24 W6 1.894(8) . ?
O25 W2 1.702(9) . ?
O26 W2 1.8948(16) 7_575 ?
O26 W2 1.8948(16) . ?
O27 W3 1.883(8) . ?
O27 W1 1.896(8) . ?
O28 W3 1.8960(16) 7_575 ?
O28 W3 1.8960(16) . ?
O29 W1 1.8962(16) 7_575 ?
O29 W1 1.8963(16) . ?
O32 Pb1 2.622(10) . ?
O32 Pb1 2.622(10) 7_575 ?
O33 W6 1.719(9) . ?
O33 Pb1 2.597(9) . ?
O34A O34B 0.64(3) . ?
O34A Pb1 2.55(2) . ?
O34B Pb1 2.53(3) . ?
O35 C29B 1.14(4) . ?
O35 Pb1 2.528(14) . ?
O37 Pb2 2.466(17) . ?
O37 Pb2 2.466(17) 7_565 ?
O41 Pb2 2.43(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N9 C58 1.42(8) . ?
N9 C51 1.44(2) . ?
N9 C59 1.45(2) . ?
W5 W3X 1.889(10) . ?
W5 O3B 1.920(9) . ?
W5 O2B 1.946(11) . ?
W5 W1X 2.204(8) . ?
W7 W3X 1.801(10) . ?
W7 O2B 1.900(11) . ?
W7 O1B 1.907(9) . ?
W7 W2X 2.210(10) . ?
W8 W2X 1.833(10) . ?
W8 W1X 1.835(8) . ?
W8 O3B 1.936(9) . ?
W8 O1B 1.936(10) . ?
Pb1 O9 2.693(8) 6_657 ?
Pb1 O30 2.737(9) . ?
Pb1 O31 2.738(11) . ?
Pb2 Pb2 0.834(2) 7_565 ?
Pb2 O39 1.97(2) . ?
Pb2 O39 2.48(2) 7_565 ?
Pb2 O38 2.59(2) . ?
Pb2 O10 2.727(10) 7_565 ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C2B 1.09(5) 4_456 ?
C37 N1B 1.88(5) 4_456 ?
C38 O2A 1.36(4) . ?
C38 H38A 0.9500 . ?
O2A C38 1.36(4) 7_565 ?
C31A N1A 1.26(3) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
N1A C1A 1.34(4) . ?
C1A H1A1 0.9500 . ?
C31B N1B 1.71(3) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
N1B C1B 1.39(4) . ?
N1B C2B 1.46(4) . ?
N1B C37 1.88(5) 4_556 ?
C1B H1BA 0.9500 . ?
C2B C37 1.09(5) 4_556 ?
O39 Pb2 2.48(2) 7_565 ?
N11 C52 1.43(5) . ?
N11 C45 1.45(5) . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N7 C41 1.34(5) . ?
N7 C39 1.59(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C28A N21A 1.42(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C35B N21A 1.51(5) . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
N6A C30B 1.38(5) . ?
N6A C49 1.77(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
N6B C70 1.64(6) . ?
N6B C30A 1.65(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C29B N21B 1.38(4) . ?
C28B N21B 1.38(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C58 C59 0.89(14) . ?
C18 C18 0.75(7) 7_575 ?
C18 N5 1.50(3) . ?
N5 C53 1.29(3) . ?
N5 C67 1.48(3) . ?
N5 C18 1.50(3) 7_575 ?
C67 H55A 0.9800 . ?
C67 H55B 0.9800 . ?
C67 H55C 0.9800 . ?
C53 O31 1.25(2) . ?
C53 H53A 0.9500 . ?
O31 Pb1 2.738(10) 7_575 ?
C25 N12 1.44(4) . ?
C25 C56 1.71(4) 7_575 ?
N12 N12 0.86(4) 7_575 ?
N12 C56 1.02(3) 7_575 ?
N12 C56 1.32(3) . ?
N12 C57 1.43(3) . ?
O30 C56 1.28(3) 7_575 ?
O30 C56 1.28(3) . ?
O30 Pb1 2.737(9) 7_575 ?
C56 C56 0.83(5) 7_575 ?
C56 N12 1.02(3) 7_575 ?
C56 C25 1.71(4) 7_575 ?
C57 N12 1.43(3) 7_575 ?

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
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O32 C66 N4 126(2) . . ?
O32 C66 H52A 117.2 . . ?
N4 C66 H52A 117.2 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O37 C4 N2 127(3) . . ?
O37 C4 H4A 116.7 . . ?
N2 C4 H4A 116.7 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O38 C55 N7 125(4) . . ?
N11 C55 O39 84(3) . . ?
C38 N8 C37 120(3) . . ?
C38 N8 C36 120(3) . . ?
C37 N8 C36 119(3) . . ?
O40 C12 N10 123(3) . . ?
O40 C12 H12A 118.3 . . ?
N10 C12 H12A 118.3 . . ?
O34A C14 O34B 29.7(15) . . ?
O34A C14 N6B 132(2) . . ?
O34B C14 N6B 120(3) . . ?
O34A C14 N6A 132(2) . . ?
O34B C14 N6A 120(3) . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3W O2W O1W 136(5) . . ?
N1A C32 H32A 109.5 . . ?
N1A C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1A C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O41 C33A N9 108(3) . . ?
O41 C33A Pb2 61(2) . . ?
N9 C33A Pb2 154(3) . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N2 C3 120(2) . . ?
C4 N2 C1 119(2) . . ?
C3 N2 C1 120(2) . . ?
C66 N4 C34 117(2) . . ?
C66 N4 C8 122.8(18) . . ?
C34 N4 C8 120(2) . . ?
W3 O36 W4 123.4(4) . . ?
C1A O1A Pb1 131(2) . . ?
C1B O1A Pb1 107.7(15) . . ?
W1 O3 W2 123.6(4) . . ?
W7 O4 W2 152.0(5) . . ?
W7 O4 W3X 53.2(4) . . ?
W2 O4 W3X 137.3(5) . . ?
W5 O5 W1 151.5(5) . . ?
W5 O5 W3X 54.7(4) . . ?
W1 O5 W3X 135.5(5) . . ?
W5 O7 W3 150.9(5) . . ?
W5 O7 W1X 65.2(4) . . ?
W3 O7 W1X 128.1(5) . . ?
W1X O8 W4 135.4(5) . . ?
W1X O8 W8 58.1(4) . . ?
W4 O8 W8 150.2(5) . . ?
W3 O9 Pb1 160.8(5) . 6_557 ?
W5 O10 Pb2 150.9(5) . 7_565 ?
C23 N10 C12 127(3) . . ?
C23 N10 C47 117(5) . . ?
C12 N10 C47 116(5) . . ?
P1 O011 W1 128.4(5) . . ?
P1 O011 W2 127.2(5) . . ?
W1 O011 W2 90.8(3) . . ?
W4 O15 W4 162.6(7) 7_575 . ?
P1 O015 W3X 129.5(5) . . ?
P1 O015 W7 125.3(4) . . ?
W3X O015 W7 46.0(3) . . ?
P1 O015 W8 124.9(4) . . ?
W3X O015 W8 105.6(5) . . ?
W7 O015 W8 90.4(3) . . ?
P1 O015 W5 124.8(4) . . ?
W3X O015 W5 48.1(3) . . ?
W7 O015 W5 90.2(3) . . ?
W8 O015 W5 90.4(3) . . ?
P1 O015 W2X 121.8(5) . . ?
W3X O015 W2X 92.5(5) . . ?
W7 O015 W2X 54.5(3) . . ?
W8 O015 W2X 44.5(3) . . ?
W5 O015 W2X 113.1(4) . . ?
P1 O015 W1X 122.1(5) . . ?
W3X O015 W1X 93.3(5) . . ?
W7 O015 W1X 112.4(4) . . ?
W8 O015 W1X 44.5(2) . . ?
W5 O015 W1X 54.0(3) . . ?
W2X O015 W1X 86.5(4) . . ?
P1 O016 W3 128.3(5) . . ?
P1 O016 W4 127.9(5) . . ?
W3 O016 W4 91.2(3) . . ?
W9 O17 W4 151.2(5) . . ?
W9 O18 W9 163.9(7) 7_575 . ?
W2X O19 W9 135.7(6) . . ?
W2X O19 W8 57.9(4) . . ?
W9 O19 W8 151.6(5) . . ?
W6 O20 W9 123.3(4) . . ?
W6 O21 W6 163.6(7) . 7_575 ?
W6 O22 W7 150.0(5) . . ?
W6 O22 W2X 127.9(5) . . ?
W7 O22 W2X 65.2(4) . . ?
P1 O23 W6 128.4(5) . . ?
P1 O23 W9 127.0(4) . . ?
W6 O23 W9 90.1(3) . . ?
W2 O24 W6 151.6(5) . . ?
W2 O26 W2 165.0(7) 7_575 . ?
W3 O27 W1 152.5(5) . . ?
W3 O28 W3 164.0(6) 7_575 . ?
W1 O29 W1 165.2(7) 7_575 . ?
C66 O32 Pb1 128.4(4) . . ?
C66 O32 Pb1 128.4(4) . 7_575 ?
Pb1 O32 Pb1 98.0(5) . 7_575 ?
W6 O33 Pb1 164.2(6) . . ?
O34B O34A C14 80(4) . . ?
O34B O34A Pb1 81(4) . . ?
C14 O34A Pb1 127.2(16) . . ?
O34A O34B C14 70(4) . . ?
O34A O34B Pb1 85(4) . . ?
C14 O34B Pb1 125(2) . . ?
C29B O35 Pb1 121(2) . . ?
C4 O37 Pb2 124.1(18) . . ?
C4 O37 Pb2 124.1(18) . 7_565 ?
Pb2 O37 Pb2 19.47(15) . 7_565 ?
C33A O41 Pb2 85(2) . . ?
N10 C47 H47A 109.5 . . ?
N10 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N10 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C58 N9 C59 36(6) . . ?
C58 N9 C33A 124(5) . . ?
C51 N9 C33A 142(4) . . ?
C59 N9 C33A 91(3) . . ?
O23 P1 O016 112.4(5) . . ?
O23 P1 O011 111.5(5) . . ?
O016 P1 O011 111.5(5) . . ?
O23 P1 O015 107.6(5) . . ?
O016 P1 O015 106.7(5) . . ?
O011 P1 O015 106.8(5) . . ?
O6 W1 O29 99.3(5) . . ?
O6 W1 O27 103.6(4) . . ?
O29 W1 O27 87.9(4) . . ?
O6 W1 O3 99.0(4) . . ?
O29 W1 O3 90.7(5) . . ?
O27 W1 O3 157.3(4) . . ?
O6 W1 O5 97.4(4) . . ?
O29 W1 O5 163.0(4) . . ?
O27 W1 O5 85.4(4) . . ?
O3 W1 O5 89.5(4) . . ?
O6 W1 O011 171.8(4) . . ?
O29 W1 O011 82.6(4) . . ?
O27 W1 O011 84.4(3) . . ?
O3 W1 O011 73.0(3) . . ?
O5 W1 O011 81.2(3) . . ?
O25 W2 O24 102.1(4) . . ?
O25 W2 O26 99.2(5) . . ?
O24 W2 O26 87.2(4) . . ?
O25 W2 O4 97.3(4) . . ?
O24 W2 O4 85.9(4) . . ?
O26 W2 O4 163.1(4) . . ?
O25 W2 O3 100.8(4) . . ?
O24 W2 O3 157.1(3) . . ?
O26 W2 O3 90.8(5) . . ?
O4 W2 O3 89.5(4) . . ?
O25 W2 O011 173.0(4) . . ?
O24 W2 O011 84.6(3) . . ?
O26 W2 O011 83.1(4) . . ?
O4 W2 O011 81.0(3) . . ?
O3 W2 O011 72.5(3) . . ?
O9 W3 O27 103.6(4) . . ?
O9 W3 O28 98.4(5) . . ?
O27 W3 O28 88.5(4) . . ?
O9 W3 O36 98.5(4) . . ?
O27 W3 O36 157.8(4) . . ?
O28 W3 O36 90.5(4) . . ?
O9 W3 O7 97.8(4) . . ?
O27 W3 O7 85.7(4) . . ?
O28 W3 O7 163.7(4) . . ?
O36 W3 O7 89.1(4) . . ?
O9 W3 O016 171.2(4) . . ?
O27 W3 O016 85.1(3) . . ?
O28 W3 O016 83.1(4) . . ?
O36 W3 O016 72.8(3) . . ?
O7 W3 O016 81.2(3) . . ?
O14 W4 O15 97.3(5) . . ?
O14 W4 O17 102.2(4) . . ?
O15 W4 O17 88.3(4) . . ?
O14 W4 O8 99.0(4) . . ?
O15 W4 O8 163.6(4) . . ?
O17 W4 O8 86.9(4) . . ?
O14 W4 O36 100.1(4) . . ?
O15 W4 O36 89.6(5) . . ?
O17 W4 O36 157.7(3) . . ?
O8 W4 O36 89.0(4) . . ?
O14 W4 O016 172.6(4) . . ?
O15 W4 O016 82.1(4) . . ?
O17 W4 O016 85.2(3) . . ?
O8 W4 O016 81.9(3) . . ?
O36 W4 O016 72.5(3) . . ?
O10 W5 W3X 115.2(5) . . ?
O10 W5 O7 102.8(4) . . ?
W3X W5 O7 138.7(5) . . ?
O10 W5 O5 103.4(4) . . ?
W3X W5 O5 70.1(4) . . ?
O7 W5 O5 86.4(4) . . ?
O10 W5 O3B 100.1(5) . . ?
O7 W5 O3B 88.6(4) . . ?
O5 W5 O3B 156.4(4) . . ?
O10 W5 O2B 101.1(5) . . ?
O7 W5 O2B 156.1(4) . . ?
O5 W5 O2B 89.6(4) . . ?
O3B W5 O2B 85.7(5) . . ?
O10 W5 W1X 112.2(4) . . ?
W3X W5 W1X 112.6(4) . . ?
O7 W5 W1X 63.3(3) . . ?
O5 W5 W1X 137.0(3) . . ?
O10 W5 O015 171.1(4) . . ?
W3X W5 O015 61.3(4) . . ?
O7 W5 O015 83.2(3) . . ?
O5 W5 O015 83.3(3) . . ?
O3B W5 O015 73.3(4) . . ?
O2B W5 O015 72.9(4) . . ?
W1X W5 O015 64.5(3) . . ?
O33 W6 O21 98.5(5) . . ?
O33 W6 O24 102.1(4) . . ?
O21 W6 O24 88.2(4) . . ?
O33 W6 O20 99.2(4) . . ?
O21 W6 O20 90.1(5) . . ?
O24 W6 O20 158.7(4) . . ?
O33 W6 O22 97.0(4) . . ?
O21 W6 O22 164.4(4) . . ?
O24 W6 O22 86.6(4) . . ?
O20 W6 O22 89.3(4) . . ?
O33 W6 O23 173.4(4) . . ?
O21 W6 O23 82.5(4) . . ?
O24 W6 O23 84.5(3) . . ?
O20 W6 O23 74.2(3) . . ?
O22 W6 O23 82.3(3) . . ?
O11 W7 W3X 114.2(5) . . ?
O11 W7 O4 102.0(5) . . ?
W3X W7 O4 69.4(5) . . ?
O11 W7 O2B 100.7(5) . . ?
O4 W7 O2B 89.9(5) . . ?
O11 W7 O1B 101.4(5) . . ?
O4 W7 O1B 156.7(4) . . ?
O2B W7 O1B 86.3(5) . . ?
O11 W7 O22 102.0(5) . . ?
W3X W7 O22 139.5(5) . . ?
O4 W7 O22 86.3(4) . . ?
O2B W7 O22 157.3(4) . . ?
O1B W7 O22 88.3(4) . . ?
O11 W7 W2X 113.3(4) . . ?
W3X W7 W2X 114.5(4) . . ?
O4 W7 W2X 136.4(4) . . ?
O22 W7 W2X 62.5(4) . . ?
O11 W7 O015 172.9(5) . . ?
W3X W7 O015 62.7(4) . . ?
O4 W7 O015 83.1(3) . . ?
O2B W7 O015 74.1(4) . . ?
O1B W7 O015 73.7(4) . . ?
O22 W7 O015 83.2(3) . . ?
W2X W7 O015 64.6(3) . . ?
O13 W8 W2X 109.2(5) . . ?
O13 W8 W1X 107.5(4) . . ?
W2X W8 W1X 133.0(4) . . ?
O13 W8 O8 101.6(4) . . ?
W2X W8 O8 136.7(4) . . ?
W1X W8 O8 59.0(4) . . ?
O13 W8 O19 102.9(4) . . ?
W2X W8 O19 58.6(4) . . ?
W1X W8 O19 136.9(4) . . ?
O8 W8 O19 85.6(4) . . ?
O13 W8 O3B 100.4(5) . . ?
O8 W8 O3B 89.1(4) . . ?
O19 W8 O3B 156.7(4) . . ?
O13 W8 O1B 101.6(5) . . ?
O8 W8 O1B 156.8(4) . . ?
O19 W8 O1B 89.5(4) . . ?
O3B W8 O1B 86.5(4) . . ?
O13 W8 O015 171.5(4) . . ?
W2X W8 O015 69.6(4) . . ?
W1X W8 O015 69.8(3) . . ?
O8 W8 O015 84.0(3) . . ?
O19 W8 O015 83.7(3) . . ?
O3B W8 O015 73.2(3) . . ?
O1B W8 O015 72.9(4) . . ?
O16 W9 O17 103.3(4) . . ?
O16 W9 O18 99.3(5) . . ?
O17 W9 O18 87.4(5) . . ?
O16 W9 O19 97.4(4) . . ?
O17 W9 O19 86.5(4) . . ?
O18 W9 O19 163.2(4) . . ?
O16 W9 O20 100.3(4) . . ?
O17 W9 O20 156.3(4) . . ?
O18 W9 O20 90.0(5) . . ?
O19 W9 O20 89.4(4) . . ?
O16 W9 O23 172.6(4) . . ?
O17 W9 O23 84.0(3) . . ?
O18 W9 O23 82.3(4) . . ?
O19 W9 O23 81.5(3) . . ?
O20 W9 O23 72.3(3) . . ?
O1A Pb1 O35 77.5(5) . . ?
O1A Pb1 O34B 72.8(8) . . ?
O35 Pb1 O34B 74.2(8) . . ?
O1A Pb1 O34A 83.5(6) . . ?
O35 Pb1 O34A 85.5(7) . . ?
O34B Pb1 O34A 14.4(7) . . ?
O1A Pb1 O33 141.5(4) . . ?
O35 Pb1 O33 71.9(4) . . ?
O34B Pb1 O33 76.8(7) . . ?
O34A Pb1 O33 71.5(5) . . ?
O1A Pb1 O32 114.7(5) . . ?
O35 Pb1 O32 74.7(5) . . ?
O34B Pb1 O32 145.3(7) . . ?
O34A Pb1 O32 148.6(5) . . ?
O33 Pb1 O32 79.1(4) . . ?
O1A Pb1 O9 79.6(5) . 6_657 ?
O35 Pb1 O9 148.2(4) . 6_657 ?
O34B Pb1 O9 78.2(7) . 6_657 ?
O34A Pb1 O9 70.2(5) . 6_657 ?
O33 Pb1 O9 116.7(3) . 6_657 ?
O32 Pb1 O9 135.6(3) . 6_657 ?
O1A Pb1 O30 143.0(5) . . ?
O35 Pb1 O30 137.5(4) . . ?
O34B Pb1 O30 121.1(7) . . ?
O34A Pb1 O30 106.8(6) . . ?
O33 Pb1 O30 74.0(3) . . ?
O32 Pb1 O30 74.7(3) . . ?
O9 Pb1 O30 71.4(3) 6_657 . ?
O1A Pb1 O31 76.8(4) . . ?
O35 Pb1 O31 116.8(5) . . ?
O34B Pb1 O31 144.4(7) . . ?
O34A Pb1 O31 145.5(5) . . ?
O33 Pb1 O31 138.2(3) . . ?
O32 Pb1 O31 65.9(4) . . ?
O9 Pb1 O31 78.4(4) 6_657 . ?
O30 Pb1 O31 75.3(3) . . ?
Pb2 Pb2 O39 118.1(7) 7_565 . ?
Pb2 Pb2 O41 113.7(9) 7_565 . ?
O39 Pb2 O41 93.4(11) . . ?
Pb2 Pb2 O37 80.26(8) 7_565 . ?
O39 Pb2 O37 92.0(8) . . ?
O41 Pb2 O37 160.0(9) . . ?
Pb2 Pb2 O39 44.7(5) 7_565 7_565 ?
O39 Pb2 O39 73.4(12) . 7_565 ?
O41 Pb2 O39 119.0(10) . 7_565 ?
O37 Pb2 O39 81.0(6) . 7_565 ?
Pb2 Pb2 O38 122.9(5) 7_565 . ?
O41 Pb2 O38 105.5(10) . . ?
O37 Pb2 O38 75.7(6) . . ?
Pb2 Pb2 O10 152.5(2) 7_565 7_565 ?
O39 Pb2 O10 81.0(7) . 7_565 ?
O41 Pb2 O10 82.4(9) . 7_565 ?
O37 Pb2 O10 79.5(3) . 7_565 ?
O39 Pb2 O10 147.0(6) 7_565 7_565 ?
O38 Pb2 O10 69.0(5) . 7_565 ?
Pb2 Pb2 C33A 123.5(10) 7_565 . ?
O39 Pb2 C33A 59.7(11) . . ?
O41 Pb2 C33A 34.0(11) . . ?
O37 Pb2 C33A 148.5(10) . . ?
O39 Pb2 C33A 101.4(11) 7_565 . ?
O38 Pb2 C33A 73.8(10) . . ?
O10 Pb2 C33A 82.5(10) 7_565 . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2B C37 N8 110(4) 4_456 . ?
C2B C37 N1B 51(3) 4_456 4_456 ?
N8 C37 N1B 146(3) . 4_456 ?
O2A C38 N8 120(3) . . ?
O2A C38 H38A 120.2 . . ?
N8 C38 H38A 120.2 . . ?
C38 O2A C38 144(4) . 7_565 ?
W7 O1B W8 123.0(5) . . ?
W7 O2B W5 122.8(6) . . ?
W5 O3B W8 123.2(5) . . ?
W8 W1X O8 62.9(4) . . ?
W8 W1X O7 140.5(5) . . ?
O8 W1X O7 102.8(6) . . ?
W8 W1X W5 113.9(4) . . ?
O8 W1X W5 139.1(5) . . ?
O7 W1X W5 51.5(3) . . ?
W8 W1X O015 65.7(3) . . ?
O8 W1X O015 83.5(5) . . ?
O7 W1X O015 76.5(4) . . ?
W5 W1X O015 61.5(3) . . ?
W8 W2X O19 63.5(4) . . ?
W8 W2X O22 141.0(6) . . ?
O19 W2X O22 102.9(6) . . ?
W8 W2X W7 113.0(5) . . ?
O19 W2X W7 139.2(6) . . ?
O22 W2X W7 52.3(3) . . ?
W8 W2X O015 65.9(3) . . ?
O19 W2X O015 83.7(5) . . ?
O22 W2X O015 76.8(4) . . ?
W7 W2X O015 60.9(3) . . ?
W7 W3X W5 132.5(6) . . ?
W7 W3X O4 57.3(4) . . ?
W5 W3X O4 140.7(7) . . ?
W7 W3X O5 142.1(7) . . ?
W5 W3X O5 55.2(4) . . ?
O4 W3X O5 93.8(6) . . ?
W7 W3X O015 71.4(4) . . ?
W5 W3X O015 70.6(4) . . ?
O4 W3X O015 82.3(5) . . ?
O5 W3X O015 81.6(5) . . ?
N1A C31A H31A 109.5 . . ?
N1A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
N1A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C31A N1A C1A 124(2) . . ?
C31A N1A C32 118(2) . . ?
C1A N1A C32 117(2) . . ?
O1A C1A N1A 131(3) . . ?
O1A C1A H1A1 114.5 . . ?
N1A C1A H1A1 114.5 . . ?
N1B C31B H31D 109.5 . . ?
N1B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
N1B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C1B N1B C2B 121(3) . . ?
C1B N1B C31B 124(3) . . ?
C2B N1B C31B 111(2) . . ?
C1B N1B C37 88(2) . 4_556 ?
C2B N1B C37 35.3(17) . 4_556 ?
C31B N1B C37 146(2) . 4_556 ?
N1B C1B O1A 124(3) . . ?
N1B C1B H1BA 117.9 . . ?
O1A C1B H1BA 117.9 . . ?
C37 C2B N1B 94(3) 4_556 . ?
C55 O39 Pb2 114.6(16) . . ?
C55 O39 Pb2 115.5(16) . 7_565 ?
Pb2 O39 Pb2 17.3(2) . 7_565 ?
C55 N11 C52 152(4) . . ?
C55 N11 C45 96(3) . . ?
C52 N11 C45 112(3) . . ?
N11 C52 H52B 109.5 . . ?
N11 C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C52 H52D 109.5 . . ?
H52B C52 H52D 109.5 . . ?
H52C C52 H52D 109.5 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C55 O38 Pb2 125(3) . . ?
C41 N7 C55 136(4) . . ?
C41 N7 C39 112(4) . . ?
C55 N7 C39 111(3) . . ?
N7 C39 H39A 109.5 . . ?
N7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N21A C28A H28A 109.5 . . ?
N21A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N21A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N21A C35B H35A 109.5 . . ?
N21A C35B H35B 109.5 . . ?
H35A C35B H35B 109.5 . . ?
N21A C35B H35C 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C28A N21A C35B 134(4) . . ?
C14 N6A C30B 136(3) . . ?
C14 N6A C49 110(3) . . ?
C30B N6A C49 112(3) . . ?
N6A C49 H49A 109.5 . . ?
N6A C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N6A C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6A C30B H30A 109.5 . . ?
N6A C30B H30B 109.5 . . ?
H30A C30B H30B 109.5 . . ?
N6A C30B H30C 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C14 N6B C70 117(3) . . ?
C14 N6B C30A 119(3) . . ?
C70 N6B C30A 117(4) . . ?
N6B C70 H70A 109.5 . . ?
N6B C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N6B C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N6B C30A H30D 109.5 . . ?
N6B C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
N6B C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O35 C29B N21B 119(3) . . ?
N21B C28B H28D 109.5 . . ?
N21B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N21B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C28B N21B C29B 144(4) . . ?
C59 C58 N9 73(6) . . ?
C58 C59 N9 70(6) . . ?
C18 C18 N5 75.5(14) 7_575 . ?
C53 N5 C67 122.3(18) . . ?
C53 N5 C18 121.4(19) . 7_575 ?
C67 N5 C18 114.3(18) . 7_575 ?
C53 N5 C18 121.4(19) . . ?
C67 N5 C18 114.3(18) . . ?
C18 N5 C18 29(3) 7_575 . ?
N5 C67 H55A 109.5 . . ?
N5 C67 H55B 109.5 . . ?
H55A C67 H55B 109.5 . . ?
N5 C67 H55C 109.5 . . ?
H55A C67 H55C 109.5 . . ?
H55B C67 H55C 109.5 . . ?
O31 C53 N5 126(2) . . ?
O31 C53 H53A 117.1 . . ?
N5 C53 H53A 117.1 . . ?
C53 O31 Pb1 131.2(5) . 7_575 ?
C53 O31 Pb1 131.2(5) . . ?
Pb1 O31 Pb1 92.5(5) 7_575 . ?
N12 C25 C56 36.5(13) . 7_575 ?
N12 N12 C56 89(2) 7_575 7_575 ?
N12 N12 C56 50.5(14) 7_575 . ?
C56 N12 C56 39(3) 7_575 . ?
N12 N12 C57 72.6(9) 7_575 . ?
C56 N12 C57 161(3) 7_575 . ?
C56 N12 C57 122.8(19) . . ?
N12 N12 C25 171.8(14) 7_575 . ?
C56 N12 C25 86(2) 7_575 . ?
C56 N12 C25 125(2) . . ?
C57 N12 C25 112.5(18) . . ?
C56 O30 C56 38(2) 7_575 . ?
C56 O30 Pb1 152.5(12) 7_575 7_575 ?
C56 O30 Pb1 114.7(12) . 7_575 ?
C56 O30 Pb1 114.7(12) 7_575 . ?
C56 O30 Pb1 152.5(12) . . ?
Pb1 O30 Pb1 92.5(4) 7_575 . ?
C56 C56 N12 91(2) 7_575 7_575 ?
C56 C56 O30 71.0(12) 7_575 . ?
N12 C56 O30 161(3) 7_575 . ?
C56 C56 N12 50.5(14) 7_575 . ?
N12 C56 N12 40(2) 7_575 . ?
O30 C56 N12 121(2) . . ?
C56 C56 C25 147.3(13) 7_575 7_575 ?
N12 C56 C25 57.1(19) 7_575 7_575 ?
O30 C56 C25 140(2) . 7_575 ?
N12 C56 C25 97.2(19) . 7_575 ?
N12 C57 N12 34.8(19) 7_575 . ?

_refine_diff_density_max         2.469
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.323

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2


