# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_dp
_database_code_depnum_ccdc_archive 'CCDC 1551676'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H122 N9 O80 P9 Pb9'
_chemical_formula_weight         5449.99

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'
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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.5688(7)
_cell_length_b                   30.9664(6)
_cell_length_c                   22.7830(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.981(2)
_cell_angle_gamma                90.00
_cell_volume                     21999.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    63410
_cell_measurement_theta_min      0.976
_cell_measurement_theta_max      26.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10344
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_T_max  0.5409
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63410
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.29
_reflns_number_total             21809
_reflns_number_gt                18159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_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)+(0.2800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21809
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3133
_refine_ls_wR_factor_gt          0.2900
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.002

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
Pb1 Pb 0.614545(18) 0.71302(2) 0.35704(2) 0.05799(19) Uani 1 1 d . . .
Pb2 Pb 0.591721(11) 0.729546(11) 0.153592(15) 0.02627(15) Uani 1 1 d . . .
Pb3 Pb 0.807138(12) 0.774618(13) -0.074977(17) 0.03458(16) Uani 1 1 d . . .
Pb4 Pb 0.5000 0.734170(18) 0.2500 0.03614(18) Uani 1 2 d S . .
Pb5 Pb 0.48027(2) 0.63478(2) 0.11526(3) 0.0636(2) Uani 1 1 d . . .
P1 P 0.75573(8) 0.93326(8) 0.30539(12) 0.0337(6) Uani 1 1 d . . .
P2 P 0.73623(9) 0.99185(8) 0.21451(13) 0.0395(6) Uani 1 1 d . . .
P3 P 0.81974(9) 0.96683(8) 0.25198(12) 0.0342(5) Uani 1 1 d . . .
P4 P 0.47730(8) 0.76046(11) -0.20282(10) 0.0365(6) Uani 1 1 d . . .
P5 P 0.5000 0.68326(16) -0.2500 0.0401(9) Uani 1 2 d S . .
O1 O 0.7410(2) 0.8849(2) 0.3013(4) 0.0440(19) Uani 1 1 d . . .
O2 O 0.7365(2) 0.8015(2) 0.2959(4) 0.0432(18) Uani 1 1 d . . .
O3 O 0.5455(2) 0.8252(3) 0.2731(5) 0.053(2) Uani 1 1 d . . .
O4 O 0.5780(3) 0.7633(3) 0.2741(5) 0.048(2) Uani 1 1 d . . .
O5 O 0.7064(3) 0.9784(3) 0.1543(4) 0.059(3) Uani 1 1 d . . .
O6 O 0.6253(5) 0.9754(4) 0.1462(8) 0.092(4) Uani 1 1 d U . .
O7 O 0.5834(3) 0.8178(3) 0.1388(4) 0.048(2) Uani 1 1 d . . .
O8 O 0.6448(3) 0.7834(2) 0.1391(4) 0.0397(17) Uani 1 1 d . . .
O9 O 0.8549(3) 0.9471(3) 0.2166(4) 0.053(2) Uani 1 1 d . . .
O10 O 0.8554(6) 0.9791(6) 0.1079(8) 0.111(4) Uani 1 1 d DU . .
O11 O 0.7991(3) 0.8022(2) 0.0238(4) 0.0406(17) Uani 1 1 d . . .
O12 O 0.8137(4) 0.8556(3) -0.0354(4) 0.063(3) Uani 1 1 d . . .
O13 O 0.7553(3) 0.9469(3) 0.3720(4) 0.0479(19) Uani 1 1 d . . .
O14 O 0.7367(6) 0.8823(6) 0.4361(7) 0.201(3) Uani 1 1 d DU . .
O15 O 0.8636(9) 0.8432(7) 0.5776(11) 0.152(5) Uani 1 1 d D . .
O16 O 0.9158(7) 0.8897(8) 0.5558(11) 0.152(5) Uani 1 1 d D . .
O17 O 0.7200(3) 1.0406(2) 0.2156(4) 0.050(2) Uani 1 1 d . . .
O18 O 0.7498(3) 1.0522(3) 0.3291(4) 0.0568(13) Uani 1 1 d . . .
O19 O 0.8540(2) 1.1939(2) 0.2441(4) 0.0372(15) Uani 1 1 d . . .
O20 O 0.8452(3) 1.1856(3) 0.3371(4) 0.0407(17) Uani 1 1 d . . .
O21 O 0.8498(3) 0.9986(2) 0.2955(3) 0.0384(17) Uani 1 1 d . . .
O22 O 0.8828(3) 1.0452(3) 0.3844(3) 0.050(2) Uani 1 1 d . . .
O23 O 0.9600(2) 1.1683(3) 0.2952(3) 0.0352(15) Uani 1 1 d . . .
O24 O 0.9412(2) 1.1606(3) 0.1992(3) 0.0374(15) Uani 1 1 d . . .
O25 O 0.5023(2) 0.7754(3) -0.1407(3) 0.042(2) Uani 1 1 d . . .
O26 O 0.5534(3) 0.8113(3) -0.0565(3) 0.048(2) Uani 1 1 d . . .
O27 O 0.5011(3) 0.7644(3) 0.1363(3) 0.049(2) Uani 1 1 d . . .
O28 O 0.4515(3) 0.7151(3) 0.1045(4) 0.050(2) Uani 1 1 d . . .
O29 O 0.4314(2) 0.7809(3) -0.1990(3) 0.0442(19) Uani 1 1 d . . .
O30 O 0.3750(3) 0.7202(4) -0.1777(4) 0.054(2) Uani 1 1 d . . .
O31 O 0.2519(3) 0.7346(3) -0.3517(5) 0.057(2) Uani 1 1 d . . .
O32 O 0.2706(3) 0.7899(3) -0.4040(4) 0.048(2) Uani 1 1 d . . .
O33 O 0.4709(3) 0.6494(3) -0.2900(3) 0.051(2) Uani 1 1 d . . .
O34 O 0.5140(4) 0.6107(4) -0.3680(5) 0.074(3) Uani 1 1 d U . .
O35 O 0.4001(3) 0.7170(3) -0.5510(3) 0.0396(17) Uani 1 1 d . . .
O36 O 0.4504(3) 0.6714(3) -0.5707(3) 0.0407(16) Uani 1 1 d . . .
O37 O 0.4839(13) 0.5625(13) 0.1481(18) 0.227(10) Uani 1 1 d DU . .
O38 O 0.4956(13) 0.5674(13) 0.0567(18) 0.227(10) Uani 1 1 d DU . .
O1W O 0.6309(13) 0.7722(8) 0.4347(12) 0.183(14) Uani 1 1 d . . .
O2W O 0.7901(5) 0.7048(4) -0.0209(6) 0.073(3) Uani 1 1 d . . .
N1 N 0.7228(3) 0.9644(3) 0.2670(4) 0.038(2) Uani 1 1 d . . .
N2 N 0.7855(3) 0.9924(3) 0.2073(4) 0.041(2) Uani 1 1 d . . .
N3 N 0.8033(3) 0.9314(3) 0.2920(4) 0.0352(18) Uani 1 1 d . . .
N4 N 0.4722(3) 0.7110(4) -0.2103(4) 0.041(2) Uani 1 1 d . . .
N5 N 0.5000 0.7857(6) -0.2500 0.046(3) Uani 1 2 d S . .
C1 C 0.7002(3) 0.8667(3) 0.3001(5) 0.037(2) Uani 1 1 d . . .
C2 C 0.6979(3) 0.8222(3) 0.2933(5) 0.0312(19) Uani 1 1 d . . .
C3 C 0.6584(3) 0.8023(3) 0.2872(5) 0.0323(19) Uani 1 1 d . . .
H3A H 0.6568 0.7724 0.2824 0.039 Uiso 1 1 calc R . .
C4 C 0.6214(3) 0.8254(3) 0.2882(5) 0.0290(18) Uani 1 1 d . . .
C5 C 0.6231(4) 0.8701(3) 0.2951(6) 0.041(2) Uani 1 1 d . . .
H5A H 0.5981 0.8861 0.2947 0.049 Uiso 1 1 calc R . .
C6 C 0.6636(4) 0.8907(3) 0.3028(6) 0.046(3) Uani 1 1 d . . .
H6A H 0.6656 0.9203 0.3097 0.055 Uiso 1 1 calc R . .
C7 C 0.5784(3) 0.8030(4) 0.2782(5) 0.037(2) Uani 1 1 d . . .
C8 C 0.7347(5) 0.7558(3) 0.2946(10) 0.070(5) Uani 1 1 d . . .
H8A H 0.7631 0.7443 0.2964 0.104 Uiso 1 1 calc R . .
H8B H 0.7172 0.7464 0.2586 0.104 Uiso 1 1 calc R . .
H8C H 0.7225 0.7456 0.3281 0.104 Uiso 1 1 calc R . .
C9 C 0.6873(4) 0.9382(4) 0.1475(5) 0.049(3) Uani 1 1 d . . .
C10 C 0.6428(5) 0.9375(4) 0.1435(8) 0.064(4) Uani 1 1 d . . .
C11 C 0.6230(4) 0.8979(4) 0.1370(7) 0.055(3) Uani 1 1 d . . .
H11A H 0.5932 0.8967 0.1304 0.066 Uiso 1 1 calc R . .
C12 C 0.6464(3) 0.8592(3) 0.1400(5) 0.035(2) Uani 1 1 d . . .
C13 C 0.6903(4) 0.8607(4) 0.1408(7) 0.051(3) Uani 1 1 d . . .
H13A H 0.7057 0.8355 0.1369 0.061 Uiso 1 1 calc R . .
C14 C 0.7115(4) 0.9005(4) 0.1475(7) 0.053(3) Uani 1 1 d . . .
H14A H 0.7412 0.9018 0.1519 0.064 Uiso 1 1 calc R . .
C15 C 0.6228(3) 0.8167(3) 0.1386(4) 0.0318(19) Uani 1 1 d . . .
C16 C 0.582(3) 0.982(3) 0.139(3) 0.31(4) Uani 1 1 d U . .
H16A H 0.5754 1.0120 0.1395 0.472 Uiso 1 1 calc R . .
H16B H 0.5702 0.9678 0.1710 0.472 Uiso 1 1 calc R . .
H16C H 0.5684 0.9695 0.1019 0.472 Uiso 1 1 calc R . .
C17 C 0.8423(4) 0.9206(4) 0.1678(6) 0.045(3) Uani 1 1 d . . .
C18 C 0.8426(10) 0.9366(9) 0.1101(13) 0.111(4) Uani 1 1 d U . .
C19 C 0.8306(8) 0.9122(5) 0.0619(7) 0.089(7) Uani 1 1 d . . .
H19A H 0.8292 0.9240 0.0241 0.107 Uiso 1 1 calc R . .
C20 C 0.8203(3) 0.8693(3) 0.0685(5) 0.038(2) Uani 1 1 d . . .
C21 C 0.8162(5) 0.8537(4) 0.1239(6) 0.057(4) Uani 1 1 d . . .
H21A H 0.8044 0.8266 0.1281 0.068 Uiso 1 1 calc R . .
C22 C 0.8299(5) 0.8790(4) 0.1731(5) 0.056(4) Uani 1 1 d . . .
H22A H 0.8306 0.8673 0.2108 0.067 Uiso 1 1 calc R . .
C23 C 0.8101(9) 0.8402(8) 0.0173(11) 0.100(3) Uani 1 1 d . . .
C24 C 0.8906(8) 0.9908(9) 0.0790(12) 0.111(4) Uani 1 1 d DU . .
H24A H 0.8871 0.9780 0.0402 0.167 Uiso 1 1 calc R . .
H24B H 0.9168 0.9806 0.1019 0.167 Uiso 1 1 calc R . .
H24C H 0.8917 1.0216 0.0755 0.167 Uiso 1 1 calc R . .
C25 C 0.7853(3) 0.9287(4) 0.4163(5) 0.069(4) Uani 1 1 d G . .
C26 C 0.7744(3) 0.8941(4) 0.4499(6) 0.100(3) Uani 1 1 d GDU . .
C27 C 0.8051(4) 0.8758(4) 0.4931(6) 0.104(4) Uani 1 1 d GDU . .
H27A H 0.7978 0.8527 0.5156 0.124 Uiso 1 1 calc R . .
C28 C 0.8466(4) 0.8920(4) 0.5028(6) 0.104(4) Uani 1 1 d GDU . .
C29 C 0.8575(3) 0.9266(4) 0.4692(6) 0.104(4) Uani 1 1 d GDU . .
H29A H 0.8853 0.9375 0.4756 0.124 Uiso 1 1 calc R . .
C30 C 0.8268(4) 0.9449(4) 0.4259(5) 0.072(4) Uani 1 1 d GU . .
H30A H 0.8341 0.9681 0.4035 0.087 Uiso 1 1 calc R . .
C31 C 0.8786(6) 0.8744(10) 0.5522(12) 0.152(5) Uani 1 1 d DU . .
C32 C 0.7221(19) 0.8405(18) 0.450(6) 0.54(9) Uani 1 1 d DU . .
H32A H 0.6919 0.8381 0.4357 0.809 Uiso 1 1 calc R . .
H32B H 0.7275 0.8362 0.4920 0.809 Uiso 1 1 calc R . .
H32C H 0.7372 0.8190 0.4308 0.809 Uiso 1 1 calc R . .
C33 C 0.7482(5) 1.0738(4) 0.2330(6) 0.0568(13) Uani 1 1 d . . .
C34 C 0.7621(4) 1.0820(4) 0.2919(5) 0.047(3) Uani 1 1 d . . .
C35 C 0.7906(5) 1.1166(4) 0.3091(7) 0.0568(13) Uani 1 1 d . . .
H35A H 0.8002 1.1220 0.3491 0.068 Uiso 1 1 calc R . .
C36 C 0.8037(3) 1.1420(3) 0.2664(5) 0.034(2) Uani 1 1 d . . .
C37 C 0.7882(4) 1.1334(4) 0.2044(5) 0.045(3) Uani 1 1 d . . .
H37A H 0.7965 1.1512 0.1754 0.054 Uiso 1 1 calc R . .
C38 C 0.7617(5) 1.0993(4) 0.1879(6) 0.050(3) Uani 1 1 d . . .
H38A H 0.7527 1.0931 0.1480 0.061 Uiso 1 1 calc R . .
C39 C 0.8363(5) 1.1763(4) 0.2822(6) 0.0568(13) Uani 1 1 d . . .
C40 C 0.7663(5) 1.0556(4) 0.3872(6) 0.0568(13) Uani 1 1 d . . .
H40A H 0.7546 1.0333 0.4090 0.085 Uiso 1 1 calc R . .
H40B H 0.7590 1.0833 0.4017 0.085 Uiso 1 1 calc R . .
H40C H 0.7969 1.0528 0.3921 0.085 Uiso 1 1 calc R . .
C41 C 0.8704(3) 1.0341(3) 0.2806(4) 0.0310(19) Uani 1 1 d . . .
C42 C 0.8895(3) 1.0601(3) 0.3298(4) 0.033(2) Uani 1 1 d . . .
C43 C 0.9110(3) 1.0963(3) 0.3193(4) 0.0280(18) Uani 1 1 d . . .
H43A H 0.9228 1.1135 0.3512 0.034 Uiso 1 1 calc R . .
C44 C 0.9161(3) 1.1086(3) 0.2618(4) 0.0207(15) Uani 1 1 d . . .
C45 C 0.8967(4) 1.0841(3) 0.2140(4) 0.036(2) Uani 1 1 d . . .
H45A H 0.8994 1.0923 0.1755 0.043 Uiso 1 1 calc R . .
C46 C 0.8733(4) 1.0474(4) 0.2231(5) 0.040(2) Uani 1 1 d . . .
H46A H 0.8596 1.0318 0.1908 0.048 Uiso 1 1 calc R . .
C47 C 0.9407(3) 1.1479(3) 0.2516(4) 0.0259(16) Uani 1 1 d . . .
C48 C 0.8951(7) 1.0729(5) 0.4316(6) 0.079(6) Uani 1 1 d . . .
H48A H 0.8891 1.0598 0.4676 0.119 Uiso 1 1 calc R . .
H48B H 0.8794 1.0995 0.4249 0.119 Uiso 1 1 calc R . .
H48C H 0.9252 1.0787 0.4351 0.119 Uiso 1 1 calc R . .
C49 C 0.4835(3) 0.7526(3) 0.0332(4) 0.0273(17) Uani 1 1 d . . .
C50 C 0.5164(3) 0.7804(3) 0.0207(4) 0.0254(17) Uani 1 1 d . . .
H50A H 0.5340 0.7945 0.0513 0.030 Uiso 1 1 calc R . .
C51 C 0.5220(3) 0.7867(3) -0.0393(4) 0.0299(19) Uani 1 1 d . . .
C52 C 0.4936(3) 0.7664(4) -0.0843(4) 0.035(2) Uani 1 1 d . . .
C53 C 0.4620(3) 0.7408(5) -0.0718(4) 0.045(3) Uani 1 1 d . . .
H53A H 0.4439 0.7273 -0.1026 0.054 Uiso 1 1 calc R . .
C54 C 0.4561(4) 0.7342(4) -0.0138(5) 0.039(2) Uani 1 1 d . . .
H54A H 0.4333 0.7172 -0.0060 0.047 Uiso 1 1 calc R . .
C55 C 0.4787(3) 0.7448(3) 0.0947(5) 0.036(2) Uani 1 1 d . . .
C56 C 0.5878(5) 0.8257(7) -0.0120(7) 0.081(6) Uani 1 1 d . . .
H56A H 0.6076 0.8427 -0.0304 0.122 Uiso 1 1 calc R . .
H56B H 0.6025 0.8011 0.0071 0.122 Uiso 1 1 calc R . .
H56C H 0.5764 0.8429 0.0169 0.122 Uiso 1 1 calc R . .
C57 C 0.3964(4) 0.7717(4) -0.2429(5) 0.045(3) Uani 1 1 d . . .
C58 C 0.3661(3) 0.7412(5) -0.2300(5) 0.042(2) Uani 1 1 d . . .
C59 C 0.3287(3) 0.7385(5) -0.2716(5) 0.042(2) Uani 1 1 d . . .
H59A H 0.3076 0.7191 -0.2644 0.050 Uiso 1 1 calc R . .
C60 C 0.3213(3) 0.7631(5) -0.3232(5) 0.044(3) Uani 1 1 d . . .
C61 C 0.3525(4) 0.7925(6) -0.3349(6) 0.062(4) Uani 1 1 d . . .
H61A H 0.3479 0.8099 -0.3685 0.075 Uiso 1 1 calc R . .
C62 C 0.3912(4) 0.7952(5) -0.2942(6) 0.054(3) Uani 1 1 d . . .
H62A H 0.4133 0.8130 -0.3025 0.065 Uiso 1 1 calc R . .
C63 C 0.2790(4) 0.7625(5) -0.3615(5) 0.047(3) Uani 1 1 d . . .
C64 C 0.3492(7) 0.6837(8) -0.1704(10) 0.100(8) Uani 1 1 d . . .
H64A H 0.3584 0.6712 -0.1319 0.150 Uiso 1 1 calc R . .
H64B H 0.3521 0.6628 -0.2006 0.150 Uiso 1 1 calc R . .
H64C H 0.3198 0.6924 -0.1736 0.150 Uiso 1 1 calc R . .
C65 C 0.4589(4) 0.6580(4) -0.3501(4) 0.039(2) Uani 1 1 d . . .
C66 C 0.4825(5) 0.6387(5) -0.3907(5) 0.054(3) Uani 1 1 d . . .
C67 C 0.4715(4) 0.6480(4) -0.4499(5) 0.047(3) Uani 1 1 d . . .
H67A H 0.4868 0.6355 -0.4771 0.056 Uiso 1 1 calc R . .
C68 C 0.4384(4) 0.6754(4) -0.4698(4) 0.039(2) Uani 1 1 d . . .
C69 C 0.4149(3) 0.6956(5) -0.4289(5) 0.043(3) Uani 1 1 d . . .
H69A H 0.3928 0.7148 -0.4420 0.052 Uiso 1 1 calc R . .
C70 C 0.4258(4) 0.6858(6) -0.3689(5) 0.054(3) Uani 1 1 d . . .
H70A H 0.4106 0.6981 -0.3414 0.064 Uiso 1 1 calc R . .
C71 C 0.4287(3) 0.6872(4) -0.5345(4) 0.036(2) Uani 1 1 d . . .
C72 C 0.5506(17) 0.6056(18) -0.384(2) 0.20(2) Uani 1 1 d U . .
H72A H 0.5667 0.5842 -0.3597 0.296 Uiso 1 1 calc R . .
H72B H 0.5660 0.6325 -0.3805 0.296 Uiso 1 1 calc R . .
H72C H 0.5468 0.5963 -0.4250 0.296 Uiso 1 1 calc R . .
C73 C 0.5008(12) 0.5476(14) 0.1056(18) 0.227(10) Uani 1 1 d DU . .
C74 C 0.5259(18) 0.5066(17) 0.123(2) 0.227(10) Uani 1 1 d DU . .
H74A H 0.5150 0.4836 0.0970 0.340 Uiso 1 1 calc R . .
H74B H 0.5230 0.4990 0.1633 0.340 Uiso 1 1 calc R . .
H74C H 0.5557 0.5113 0.1207 0.340 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O15 2.32(2) 7_666 ?
Pb1 O28 2.386(9) 2_655 ?
Pb1 O1W 2.54(2) . ?
Pb1 O4 2.577(11) . ?
Pb1 O24 2.583(8) 4_645 ?
Pb1 O19 2.714(8) 4_645 ?
Pb2 O20 2.393(7) 4_645 ?
Pb2 O8 2.422(7) . ?
Pb2 O35 2.423(7) 2_654 ?
Pb3 O11 2.457(8) . ?
Pb3 O32 2.471(8) 2_654 ?
Pb3 O2W 2.587(11) . ?
Pb3 O31 2.613(9) 2_654 ?
Pb3 O12 2.661(10) . ?
Pb4 O4 2.600(8) . ?
Pb4 O4 2.600(8) 2_655 ?
Pb4 O23 2.687(7) 3_445 ?
Pb4 O23 2.687(7) 4_645 ?
Pb4 O27 2.759(7) 2_655 ?
Pb4 O27 2.759(7) . ?
Pb5 O37 2.36(4) . ?
Pb5 O16 2.38(2) 8_465 ?
Pb5 O38 2.56(4) . ?
Pb5 O24 2.560(7) 3_445 ?
Pb5 O28 2.644(9) . ?
Pb5 O23 2.754(7) 4_645 ?
Pb5 C73 2.79(5) . ?
P1 O1 1.566(7) . ?
P1 O13 1.578(10) . ?
P1 N3 1.579(9) . ?
P1 N1 1.579(8) . ?
P2 N1 1.577(9) . ?
P2 N2 1.589(11) . ?
P2 O5 1.593(7) . ?
P2 O17 1.596(8) . ?
P3 N3 1.567(8) . ?
P3 N2 1.576(9) . ?
P3 O9 1.593(10) . ?
P3 O21 1.599(6) . ?
P4 N4 1.547(12) . ?
P4 O25 1.579(7) . ?
P4 N5 1.588(9) . ?
P4 O29 1.597(8) . ?
P5 O33 1.584(9) . ?
P5 O33 1.584(9) 2_654 ?
P5 N4 1.605(10) 2_654 ?
P5 N4 1.605(10) . ?
O1 C1 1.401(12) . ?
O2 C2 1.370(12) . ?
O2 C8 1.417(12) . ?
O3 C7 1.236(15) . ?
O4 C7 1.233(15) . ?
O5 C9 1.382(12) . ?
O6 C10 1.304(19) . ?
O6 C16 1.38(8) . ?
O7 C15 1.247(14) . ?
O8 C15 1.240(14) . ?
O9 C17 1.391(13) . ?
O10 C18 1.38(3) . ?
O10 C24 1.427(10) . ?
O11 C23 1.24(3) . ?
O12 C23 1.31(2) . ?
O13 C25 1.391(12) . ?
O14 C26 1.239(19) . ?
O14 C32 1.426(10) . ?
O15 C31 1.257(10) . ?
O15 Pb1 2.32(2) 7_666 ?
O16 C31 1.259(10) . ?
O16 Pb5 2.38(2) 8_566 ?
O17 C33 1.378(14) . ?
O18 C34 1.348(15) . ?
O18 C40 1.348(16) . ?
O19 C39 1.230(16) . ?
O19 Pb1 2.714(8) 4_655 ?
O20 C39 1.271(16) . ?
O20 Pb2 2.393(7) 4_655 ?
O21 C41 1.347(11) . ?
O22 C42 1.374(12) . ?
O22 C48 1.384(14) . ?
O23 C47 1.252(12) . ?
O23 Pb4 2.687(7) 3 ?
O23 Pb5 2.754(7) 4_655 ?
O24 C47 1.260(11) . ?
O24 Pb5 2.560(7) 3 ?
O24 Pb1 2.583(8) 4_655 ?
O25 C52 1.384(12) . ?
O26 C51 1.357(12) . ?
O26 C56 1.435(16) . ?
O27 C55 1.248(15) . ?
O28 C55 1.302(14) . ?
O28 Pb1 2.386(9) 2_655 ?
O29 C57 1.399(14) . ?
O30 C58 1.350(15) . ?
O30 C64 1.42(2) . ?
O31 C63 1.261(18) . ?
O31 Pb3 2.613(9) 2_654 ?
O32 C63 1.285(15) . ?
O32 Pb3 2.471(8) 2_654 ?
O33 C65 1.389(11) . ?
O34 C72 1.28(5) . ?
O34 C66 1.358(16) . ?
O35 C71 1.305(14) . ?
O35 Pb2 2.423(7) 2_654 ?
O36 C71 1.251(14) . ?
O37 C73 1.264(10) . ?
O38 C73 1.261(10) . ?
N5 P4 1.588(9) 2_654 ?
C1 C2 1.387(14) . ?
C1 C6 1.385(17) . ?
C2 C3 1.378(12) . ?
C3 C4 1.372(13) . ?
C4 C5 1.395(13) . ?
C4 C7 1.512(11) . ?
C5 C6 1.413(15) . ?
C9 C10 1.39(2) . ?
C9 C14 1.39(2) . ?
C10 C11 1.374(16) . ?
C11 C12 1.404(16) . ?
C12 C13 1.386(17) . ?
C12 C15 1.510(12) . ?
C13 C14 1.398(15) . ?
C17 C22 1.357(16) . ?
C17 C18 1.40(3) . ?
C18 C19 1.34(3) . ?
C19 C20 1.380(17) . ?
C20 C21 1.375(18) . ?
C20 C23 1.47(3) . ?
C21 C22 1.381(15) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.492(6) . ?
C29 C30 1.3900 . ?
C33 C34 1.370(18) . ?
C33 C38 1.412(18) . ?
C34 C35 1.413(16) . ?
C35 C36 1.365(17) . ?
C36 C37 1.448(15) . ?
C36 C39 1.483(15) . ?
C37 C38 1.361(15) . ?
C41 C46 1.390(15) . ?
C41 C42 1.435(12) . ?
C42 C43 1.352(13) . ?
C43 C44 1.396(11) . ?
C44 C45 1.390(12) . ?
C44 C47 1.484(11) . ?
C45 C46 1.386(14) . ?
C49 C54 1.389(14) . ?
C49 C50 1.414(13) . ?
C49 C55 1.451(12) . ?
C50 C51 1.419(11) . ?
C51 C52 1.401(13) . ?
C52 C53 1.340(16) . ?
C53 C54 1.378(15) . ?
C57 C62 1.365(19) . ?
C57 C58 1.405(19) . ?
C58 C59 1.396(14) . ?
C59 C60 1.391(18) . ?
C60 C61 1.40(2) . ?
C60 C63 1.476(16) . ?
C61 C62 1.417(16) . ?
C65 C70 1.367(19) . ?
C65 C66 1.410(17) . ?
C66 C67 1.371(15) . ?
C67 C68 1.366(17) . ?
C68 C69 1.423(16) . ?
C68 C71 1.503(13) . ?
C69 C70 1.389(16) . ?
C73 C74 1.52(2) . ?

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
O15 Pb1 O28 88.5(7) 7_666 2_655 ?
O15 Pb1 O1W 94.9(9) 7_666 . ?
O28 Pb1 O1W 79.6(9) 2_655 . ?
O15 Pb1 O4 167.4(6) 7_666 . ?
O28 Pb1 O4 86.4(3) 2_655 . ?
O1W Pb1 O4 95.4(7) . . ?
O15 Pb1 O24 87.6(6) 7_666 4_645 ?
O28 Pb1 O24 68.4(3) 2_655 4_645 ?
O1W Pb1 O24 147.8(9) . 4_645 ?
O4 Pb1 O24 79.8(2) . 4_645 ?
O15 Pb1 O19 105.6(7) 7_666 4_645 ?
O28 Pb1 O19 140.8(3) 2_655 4_645 ?
O1W Pb1 O19 133.3(8) . 4_645 ?
O4 Pb1 O19 71.9(2) . 4_645 ?
O24 Pb1 O19 75.7(2) 4_645 4_645 ?
O20 Pb2 O8 79.7(3) 4_645 . ?
O20 Pb2 O35 77.4(3) 4_645 2_654 ?
O8 Pb2 O35 78.4(3) . 2_654 ?
O11 Pb3 O32 82.5(3) . 2_654 ?
O11 Pb3 O2W 78.2(3) . . ?
O32 Pb3 O2W 88.8(4) 2_654 . ?
O11 Pb3 O31 125.8(3) . 2_654 ?
O32 Pb3 O31 51.7(3) 2_654 2_654 ?
O2W Pb3 O31 74.1(4) . 2_654 ?
O11 Pb3 O12 51.4(3) . . ?
O32 Pb3 O12 84.7(4) 2_654 . ?
O2W Pb3 O12 129.6(3) . . ?
O31 Pb3 O12 132.3(4) 2_654 . ?
O4 Pb4 O4 139.5(4) . 2_655 ?
O4 Pb4 O23 131.9(3) . 3_445 ?
O4 Pb4 O23 81.8(2) 2_655 3_445 ?
O4 Pb4 O23 81.8(2) . 4_645 ?
O4 Pb4 O23 131.9(3) 2_655 4_645 ?
O23 Pb4 O23 81.2(3) 3_445 4_645 ?
O4 Pb4 O27 80.5(3) . 2_655 ?
O4 Pb4 O27 86.0(3) 2_655 2_655 ?
O23 Pb4 O27 79.8(3) 3_445 2_655 ?
O23 Pb4 O27 133.9(2) 4_645 2_655 ?
O4 Pb4 O27 86.0(3) . . ?
O4 Pb4 O27 80.5(3) 2_655 . ?
O23 Pb4 O27 133.9(2) 3_445 . ?
O23 Pb4 O27 79.8(3) 4_645 . ?
O27 Pb4 O27 140.3(4) 2_655 . ?
O37 Pb5 O16 82.7(11) . 8_465 ?
O37 Pb5 O38 52.3(11) . . ?
O16 Pb5 O38 70.1(11) 8_465 . ?
O37 Pb5 O24 93.7(11) . 3_445 ?
O16 Pb5 O24 93.3(6) 8_465 3_445 ?
O38 Pb5 O24 142.7(10) . 3_445 ?
O37 Pb5 O28 157.1(11) . . ?
O16 Pb5 O28 89.8(6) 8_465 . ?
O38 Pb5 O28 143.8(9) . . ?
O24 Pb5 O28 65.0(3) 3_445 . ?
O37 Pb5 O23 97.4(10) . 4_645 ?
O16 Pb5 O23 164.7(6) 8_465 4_645 ?
O38 Pb5 O23 121.9(9) . 4_645 ?
O24 Pb5 O23 71.5(2) 3_445 4_645 ?
O28 Pb5 O23 84.2(3) . 4_645 ?
O37 Pb5 C73 26.7(6) . . ?
O16 Pb5 C73 80.5(9) 8_465 . ?
O38 Pb5 C73 26.8(5) . . ?
O24 Pb5 C73 120.4(9) 3_445 . ?
O28 Pb5 C73 169.0(8) . . ?
O23 Pb5 C73 106.4(7) 4_645 . ?
O1 P1 O13 105.4(5) . . ?
O1 P1 N3 103.6(5) . . ?
O13 P1 N3 110.4(5) . . ?
O1 P1 N1 112.8(4) . . ?
O13 P1 N1 105.4(5) . . ?
N3 P1 N1 118.6(5) . . ?
N1 P2 N2 117.8(5) . . ?
N1 P2 O5 108.6(5) . . ?
N2 P2 O5 111.8(6) . . ?
N1 P2 O17 112.0(6) . . ?
N2 P2 O17 108.2(5) . . ?
O5 P2 O17 96.4(5) . . ?
N3 P3 N2 118.0(5) . . ?
N3 P3 O9 110.3(5) . . ?
N2 P3 O9 109.2(6) . . ?
N3 P3 O21 106.9(4) . . ?
N2 P3 O21 111.9(5) . . ?
O9 P3 O21 98.9(4) . . ?
N4 P4 O25 114.7(5) . . ?
N4 P4 N5 117.6(7) . . ?
O25 P4 N5 104.3(4) . . ?
N4 P4 O29 108.6(5) . . ?
O25 P4 O29 99.6(4) . . ?
N5 P4 O29 110.5(6) . . ?
O33 P5 O33 97.2(7) . 2_654 ?
O33 P5 N4 110.5(5) . 2_654 ?
O33 P5 N4 111.0(5) 2_654 2_654 ?
O33 P5 N4 111.0(5) . . ?
O33 P5 N4 110.5(5) 2_654 . ?
N4 P5 N4 115.3(8) 2_654 . ?
C1 O1 P1 130.5(8) . . ?
C2 O2 C8 115.7(8) . . ?
C7 O4 Pb1 123.3(8) . . ?
C7 O4 Pb4 111.0(7) . . ?
Pb1 O4 Pb4 104.2(3) . . ?
C9 O5 P2 121.3(7) . . ?
C10 O6 C16 123(4) . . ?
C15 O8 Pb2 100.1(6) . . ?
C17 O9 P3 119.7(7) . . ?
C18 O10 C24 121(2) . . ?
C23 O11 Pb3 98.5(13) . . ?
C23 O12 Pb3 87.4(13) . . ?
C25 O13 P1 118.8(8) . . ?
C26 O14 C32 123(2) . . ?
C31 O15 Pb1 140.9(19) . 7_666 ?
C31 O16 Pb5 128.5(17) . 8_566 ?
C33 O17 P2 121.1(9) . . ?
C34 O18 C40 117.3(10) . . ?
C39 O19 Pb1 164.3(8) . 4_655 ?
C39 O20 Pb2 105.6(8) . 4_655 ?
C41 O21 P3 127.5(6) . . ?
C42 O22 C48 115.6(9) . . ?
C47 O23 Pb4 106.2(5) . 3 ?
C47 O23 Pb5 126.1(7) . 4_655 ?
Pb4 O23 Pb5 105.2(2) 3 4_655 ?
C47 O24 Pb5 133.6(7) . 3 ?
C47 O24 Pb1 124.0(6) . 4_655 ?
Pb5 O24 Pb1 101.3(2) 3 4_655 ?
C52 O25 P4 129.0(7) . . ?
C51 O26 C56 118.5(9) . . ?
C55 O27 Pb4 117.4(7) . . ?
C55 O28 Pb1 136.0(7) . 2_655 ?
C55 O28 Pb5 117.0(7) . . ?
Pb1 O28 Pb5 104.4(3) 2_655 . ?
C57 O29 P4 120.2(7) . . ?
C58 O30 C64 116.4(11) . . ?
C63 O31 Pb3 89.9(7) . 2_654 ?
C63 O32 Pb3 95.8(8) . 2_654 ?
C65 O33 P5 119.0(8) . . ?
C72 O34 C66 127(3) . . ?
C71 O35 Pb2 102.6(6) . 2_654 ?
C73 O37 Pb5 96(3) . . ?
C73 O38 Pb5 87(3) . . ?
P2 N1 P1 121.2(6) . . ?
P3 N2 P2 120.8(7) . . ?
P3 N3 P1 119.9(6) . . ?
P4 N4 P5 122.4(6) . . ?
P4 N5 P4 121.0(12) . 2_654 ?
C2 C1 C6 120.5(9) . . ?
C2 C1 O1 115.8(9) . . ?
C6 C1 O1 123.6(9) . . ?
O2 C2 C3 125.4(9) . . ?
O2 C2 C1 115.3(8) . . ?
C3 C2 C1 119.2(9) . . ?
C4 C3 C2 121.5(9) . . ?
C3 C4 C5 120.2(9) . . ?
C3 C4 C7 120.3(9) . . ?
C5 C4 C7 119.4(9) . . ?
C4 C5 C6 118.7(10) . . ?
C1 C6 C5 119.8(9) . . ?
O4 C7 O3 123.5(9) . . ?
O4 C7 C4 117.8(10) . . ?
O3 C7 C4 118.8(10) . . ?
O5 C9 C10 116.2(12) . . ?
O5 C9 C14 121.7(12) . . ?
C10 C9 C14 122.1(10) . . ?
O6 C10 C11 128.4(15) . . ?
O6 C10 C9 114.2(12) . . ?
C11 C10 C9 117.4(13) . . ?
C10 C11 C12 122.0(12) . . ?
C13 C12 C11 119.3(10) . . ?
C13 C12 C15 121.3(10) . . ?
C11 C12 C15 119.3(10) . . ?
C12 C13 C14 119.5(12) . . ?
C9 C14 C13 119.1(12) . . ?
O8 C15 O7 125.5(9) . . ?
O8 C15 C12 116.8(9) . . ?
O7 C15 C12 117.7(9) . . ?
C22 C17 O9 122.6(12) . . ?
C22 C17 C18 117.5(15) . . ?
O9 C17 C18 119.9(15) . . ?
C19 C18 O10 124(2) . . ?
C19 C18 C17 122(2) . . ?
O10 C18 C17 114(2) . . ?
C18 C19 C20 119.6(17) . . ?
C21 C20 C19 119.7(11) . . ?
C21 C20 C23 118.2(12) . . ?
C19 C20 C23 121.9(14) . . ?
C20 C21 C22 118.9(11) . . ?
C17 C22 C21 121.5(12) . . ?
O11 C23 O12 121(2) . . ?
O11 C23 C20 121.1(19) . . ?
O12 C23 C20 117.6(18) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 O13 120.8(8) . . ?
C30 C25 O13 119.2(8) . . ?
O14 C26 C25 113.4(11) . . ?
O14 C26 C27 126.6(11) . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C31 120.1(5) . . ?
C27 C28 C31 119.8(5) . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
O15 C31 O16 132(2) . . ?
O15 C31 C28 111.8(15) . . ?
O16 C31 C28 115.2(15) . . ?
C34 C33 O17 120.9(12) . . ?
C34 C33 C38 121.5(12) . . ?
O17 C33 C38 117.6(12) . . ?
O18 C34 C33 114.2(11) . . ?
O18 C34 C35 125.2(11) . . ?
C33 C34 C35 120.2(12) . . ?
C36 C35 C34 119.4(12) . . ?
C35 C36 C37 119.7(10) . . ?
C35 C36 C39 121.1(11) . . ?
C37 C36 C39 119.0(10) . . ?
C38 C37 C36 120.7(11) . . ?
C37 C38 C33 118.4(12) . . ?
O19 C39 O20 122.6(11) . . ?
O19 C39 C36 121.3(12) . . ?
O20 C39 C36 116.1(11) . . ?
O21 C41 C46 125.9(8) . . ?
O21 C41 C42 115.0(9) . . ?
C46 C41 C42 119.1(9) . . ?
C43 C42 O22 126.2(8) . . ?
C43 C42 C41 119.4(9) . . ?
O22 C42 C41 114.4(8) . . ?
C42 C43 C44 121.6(8) . . ?
C45 C44 C43 119.2(8) . . ?
C45 C44 C47 120.2(8) . . ?
C43 C44 C47 120.6(7) . . ?
C46 C45 C44 120.5(9) . . ?
C45 C46 C41 120.0(9) . . ?
O23 C47 O24 121.2(8) . . ?
O23 C47 C44 119.5(8) . . ?
O24 C47 C44 119.3(8) . . ?
C54 C49 C50 118.9(8) . . ?
C54 C49 C55 122.1(9) . . ?
C50 C49 C55 119.0(8) . . ?
C49 C50 C51 118.9(8) . . ?
O26 C51 C52 117.0(8) . . ?
O26 C51 C50 124.2(9) . . ?
C52 C51 C50 118.8(8) . . ?
C53 C52 O25 125.3(9) . . ?
C53 C52 C51 121.6(9) . . ?
O25 C52 C51 113.1(9) . . ?
C52 C53 C54 120.5(10) . . ?
C53 C54 C49 121.2(9) . . ?
O27 C55 O28 121.5(10) . . ?
O27 C55 C49 121.5(9) . . ?
O28 C55 C49 116.9(10) . . ?
C62 C57 O29 118.5(12) . . ?
C62 C57 C58 122.9(11) . . ?
O29 C57 C58 118.4(11) . . ?
O30 C58 C59 127.3(12) . . ?
O30 C58 C57 117.0(10) . . ?
C59 C58 C57 115.5(11) . . ?
C60 C59 C58 123.6(12) . . ?
C59 C60 C61 119.1(11) . . ?
C59 C60 C63 120.6(11) . . ?
C61 C60 C63 119.8(12) . . ?
C60 C61 C62 118.5(12) . . ?
C57 C62 C61 120.2(13) . . ?
O31 C63 O32 121.3(12) . . ?
O31 C63 C60 118.8(11) . . ?
O32 C63 C60 119.9(13) . . ?
C70 C65 O33 120.5(10) . . ?
C70 C65 C66 121.2(9) . . ?
O33 C65 C66 118.3(11) . . ?
O34 C66 C67 124.6(12) . . ?
O34 C66 C65 117.0(10) . . ?
C67 C66 C65 118.4(11) . . ?
C68 C67 C66 121.5(11) . . ?
C67 C68 C69 120.3(10) . . ?
C67 C68 C71 120.3(10) . . ?
C69 C68 C71 119.2(10) . . ?
C70 C69 C68 118.2(11) . . ?
C65 C70 C69 120.4(11) . . ?
O36 C71 O35 120.8(9) . . ?
O36 C71 C68 120.2(10) . . ?
O35 C71 C68 118.8(10) . . ?
O38 C73 O37 119(5) . . ?
O38 C73 C74 129(5) . . ?
O37 C73 C74 112(4) . . ?
O38 C73 Pb5 66(3) . . ?
O37 C73 Pb5 57(3) . . ?
C74 C73 Pb5 155(2) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 -0.034 0.250 89 52 ' '
2 0.000 0.034 0.750 89 43 ' '
3 0.325 0.119 0.586 6385 1944 ' '
4 0.036 0.009 0.000 9 3 ' '
5 0.964 0.009 0.500 8 3 ' '
6 0.500 0.466 0.250 89 52 ' '
7 0.500 0.534 0.750 89 43 ' '
8 0.464 0.491 0.000 8 1 ' '
9 0.536 0.491 0.500 9 4 ' '
10 0.463 0.509 0.500 8 3 ' '
11 0.537 0.509 0.000 9 3 ' '
12 0.037 0.991 0.500 9 4 ' '
13 0.963 0.991 0.000 8 1 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.29
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         18.437
_refine_diff_density_min         -8.340
_refine_diff_density_rms         0.444

_vrf_PLAT097_dp                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      18.44 eA-3
RESPONSE: The residual higheat peak is 0.06 \%A from Pb2. We attempted to locate 
a disordered Pb2 and refined, and were unsuccessful.
Therefore, this is a ghost peak.
;
