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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1064106'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H94 N12 O20 Pb2, 2(N O3), 8(H2 O)'
_chemical_formula_sum            'C82 H110 N14 O34 Pb2'
_chemical_formula_weight         2250.24

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

_symmetry_cell_setting           ' triclinic'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1829(4)
_cell_length_b                   14.0906(8)
_cell_length_c                   14.9798(6)
_cell_angle_alpha                63.766(5)
_cell_angle_beta                 77.410(3)
_cell_angle_gamma                78.245(4)
_cell_volume                     2234.16(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5971
_cell_measurement_theta_min      3.2820
_cell_measurement_theta_max      26.0900

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_process_details   sadabs

_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17572
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8315
_reflns_number_gt                7034
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1005P)²+21.5900P] 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         8302
_refine_ls_number_parameters     588
_refine_ls_number_restraints     3733
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.39887(2) -0.08968(2) 0.63548(2) 0.02263(12) Uani 1 1 d U . .
O1 O 0.2918(5) 0.0809(4) 0.5358(4) 0.0234(11) Uani 1 1 d U . .
O2 O 0.2992(5) 0.3092(5) 0.6812(5) 0.0350(13) Uani 1 1 d U . .
O3 O 0.1553(5) -0.0756(5) 0.6403(4) 0.0259(12) Uani 1 1 d U . .
O4 O 0.5764(6) -0.2415(6) 0.7462(5) 0.0472(17) Uani 1 1 d U . .
O5 O 0.5842(6) -0.3293(5) 0.9096(5) 0.066(2) Uani 1 1 d DU . .
O6 O 0.6938(5) 0.0863(5) 0.5448(4) 0.0264(12) Uani 1 1 d U . .
O7 O 0.5225(5) 0.0456(5) 0.5582(4) 0.0243(11) Uani 1 1 d U . .
H7 H 0.5225 0.1021 0.5039 0.037 Uiso 1 1 d R . .
O11 O 0.3684(12) -0.4335(11) 0.8430(10) 0.108(3) Uani 1 1 d U . .
O12 O 0.3158(10) -0.2739(10) 0.8253(9) 0.093(3) Uani 1 1 d U . .
O13 O 0.2026(12) -0.3834(12) 0.8802(11) 0.125(4) Uani 1 1 d U . .
N1 N 0.1138(6) 0.0300(6) 0.5772(5) 0.0228(13) Uani 1 1 d U . .
N2 N 0.6677(7) 0.3199(7) 0.4979(7) 0.0460(16) Uani 1 1 d U . .
N3 N -0.0563(8) 0.3087(8) 0.8856(7) 0.0510(17) Uani 1 1 d U . .
N4 N 0.2576(6) -0.0276(6) 0.7661(5) 0.0264(13) Uani 1 1 d U . .
N5 N 0.4929(6) -0.0537(6) 0.7604(5) 0.0293(13) Uani 1 1 d U . .
N7 N 0.2999(10) -0.3537(10) 0.8439(8) 0.068(3) Uani 1 1 d U . .
C1 C 0.1421(8) 0.2016(7) 0.4497(7) 0.0308(10) Uani 1 1 d U . .
C2 C 0.0912(8) 0.2014(8) 0.3748(7) 0.0313(11) Uani 1 1 d U . .
H2 H 0.0825 0.1373 0.3748 0.038 Uiso 1 1 calc R . .
C3 C 0.0533(8) 0.2982(8) 0.3000(7) 0.0337(12) Uani 1 1 d U . .
H3 H 0.0208 0.2984 0.2492 0.040 Uiso 1 1 calc R . .
C4 C 0.0635(8) 0.3923(8) 0.3007(7) 0.0345(12) Uani 1 1 d U . .
H4 H 0.0378 0.4565 0.2508 0.041 Uiso 1 1 calc R . .
C5 C 0.1131(8) 0.3918(8) 0.3775(7) 0.0333(11) Uani 1 1 d U . .
H5 H 0.1183 0.4562 0.3786 0.040 Uiso 1 1 calc R . .
C6 C 0.1540(8) 0.2982(7) 0.4507(7) 0.0305(10) Uani 1 1 d U . .
C7 C 0.2066(8) 0.3013(7) 0.5311(7) 0.0319(10) Uani 1 1 d U . .
C8 C 0.3199(8) 0.3106(7) 0.5174(7) 0.0327(10) Uani 1 1 d U . .
C9 C 0.3972(8) 0.3184(7) 0.4277(7) 0.0338(10) Uani 1 1 d U . .
H9 H 0.3707 0.3171 0.3745 0.041 Uiso 1 1 calc R . .
C10 C 0.5091(8) 0.3277(8) 0.4190(7) 0.0366(11) Uani 1 1 d U . .
H10 H 0.5561 0.3377 0.3584 0.044 Uiso 1 1 calc R . .
C11 C 0.5553(8) 0.3221(8) 0.5020(7) 0.0367(11) Uani 1 1 d U . .
C12 C 0.4800(8) 0.3175(8) 0.5884(7) 0.0346(11) Uani 1 1 d U . .
H12 H 0.5067 0.3175 0.6420 0.042 Uiso 1 1 calc R . .
C13 C 0.3665(8) 0.3128(8) 0.5948(7) 0.0339(10) Uani 1 1 d U . .
C14 C 0.1845(8) 0.3064(8) 0.6935(7) 0.0340(10) Uani 1 1 d U . .
C15 C 0.1264(8) 0.3099(8) 0.7804(7) 0.0353(11) Uani 1 1 d U . .
H15 H 0.1635 0.3143 0.8263 0.042 Uiso 1 1 calc R . .
C16 C 0.0066(8) 0.3065(8) 0.7997(7) 0.0376(11) Uani 1 1 d U . .
C17 C -0.0441(8) 0.2964(8) 0.7265(7) 0.0360(11) Uani 1 1 d U . .
H17 H -0.1218 0.2933 0.7379 0.043 Uiso 1 1 calc R . .
C18 C 0.0172(8) 0.2914(8) 0.6423(7) 0.0345(11) Uani 1 1 d U . .
H18 H -0.0180 0.2833 0.5973 0.041 Uiso 1 1 calc R . .
C19 C 0.1363(8) 0.2983(7) 0.6212(7) 0.0320(10) Uani 1 1 d U . .
C20 C 0.7482(9) 0.3260(8) 0.4073(8) 0.0429(15) Uani 1 1 d U . .
H20A H 0.7227 0.2880 0.3766 0.051 Uiso 1 1 calc R . .
H20B H 0.8216 0.2902 0.4270 0.051 Uiso 1 1 calc R . .
C21 C 0.7613(10) 0.4370(9) 0.3312(9) 0.056(2) Uani 1 1 d U . .
H21A H 0.6901 0.4716 0.3079 0.085 Uiso 1 1 calc R . .
H21B H 0.8170 0.4353 0.2754 0.085 Uiso 1 1 calc R . .
H21C H 0.7854 0.4756 0.3612 0.085 Uiso 1 1 calc R . .
C22 C 0.7131(9) 0.3098(8) 0.5823(8) 0.0417(13) Uani 1 1 d U . .
H22A H 0.7913 0.2773 0.5794 0.050 Uiso 1 1 calc R . .
H22B H 0.6706 0.2636 0.6439 0.050 Uiso 1 1 calc R . .
C23 C 0.7074(10) 0.4184(9) 0.5836(9) 0.0486(19) Uani 1 1 d U . .
H23A H 0.7571 0.4610 0.5269 0.058 Uiso 1 1 calc R . .
H23B H 0.7305 0.4089 0.6446 0.058 Uiso 1 1 calc R . .
H23C H 0.6312 0.4535 0.5800 0.058 Uiso 1 1 calc R . .
C24 C -0.1834(9) 0.3293(9) 0.8966(8) 0.0453(14) Uani 1 1 d U . .
H24A H -0.2122 0.3661 0.9401 0.054 Uiso 1 1 calc R . .
H24B H -0.2079 0.3731 0.8315 0.054 Uiso 1 1 calc R . .
C25 C -0.2255(10) 0.2254(10) 0.9407(9) 0.058(2) Uani 1 1 d U . .
H25A H -0.1903 0.1868 0.9006 0.069 Uiso 1 1 calc R . .
H25B H -0.3061 0.2356 0.9425 0.069 Uiso 1 1 calc R . .
H25C H -0.2075 0.1857 1.0078 0.069 Uiso 1 1 calc R . .
C26 C -0.0027(9) 0.2955(8) 0.9704(8) 0.0430(13) Uani 1 1 d U . .
H26A H 0.0679 0.2484 0.9725 0.052 Uiso 1 1 calc R . .
H26B H -0.0522 0.2623 1.0330 0.052 Uiso 1 1 calc R . .
C27 C 0.0208(11) 0.3997(9) 0.9619(9) 0.054(2) Uani 1 1 d U . .
H27A H 0.0724 0.4314 0.9015 0.065 Uiso 1 1 calc R . .
H27B H 0.0539 0.3879 1.0191 0.065 Uiso 1 1 calc R . .
H27C H -0.0487 0.4467 0.9595 0.065 Uiso 1 1 calc R . .
C28 C 0.1889(7) 0.0979(7) 0.5255(6) 0.0285(10) Uani 1 1 d U . .
C29 C 0.1042(8) -0.0991(8) 0.7434(7) 0.0320(10) Uani 1 1 d U . .
H29A H 0.1209 -0.1748 0.7841 0.038 Uiso 1 1 calc R . .
H29B H 0.0226 -0.0824 0.7463 0.038 Uiso 1 1 calc R . .
C30 C 0.1459(8) -0.0374(7) 0.7875(7) 0.0322(10) Uani 1 1 d U . .
C31 C 0.0718(8) 0.0034(7) 0.8508(7) 0.0336(10) Uani 1 1 d U . .
H31 H -0.0056 -0.0003 0.8612 0.040 Uiso 1 1 calc R . .
C32 C 0.1150(8) 0.0489(8) 0.8974(7) 0.0343(11) Uani 1 1 d U . .
H32 H 0.0672 0.0743 0.9417 0.041 Uiso 1 1 calc R . .
C33 C 0.2297(8) 0.0571(8) 0.8786(7) 0.0335(10) Uani 1 1 d U . .
H33 H 0.2607 0.0869 0.9104 0.040 Uiso 1 1 calc R . .
C34 C 0.2980(8) 0.0187(7) 0.8100(7) 0.0319(10) Uani 1 1 d U . .
C35 C 0.4225(8) 0.0351(8) 0.7790(7) 0.0326(10) Uani 1 1 d U . .
H35A H 0.4307 0.1005 0.7184 0.039 Uiso 1 1 calc R . .
H35B H 0.4490 0.0430 0.8316 0.039 Uiso 1 1 calc R . .
C36 C 0.5046(8) -0.1503(8) 0.8538(7) 0.0347(11) Uani 1 1 d U . .
H36A H 0.4305 -0.1642 0.8936 0.042 Uiso 1 1 calc R . .
H36B H 0.5511 -0.1400 0.8930 0.042 Uiso 1 1 calc R . .
C37 C 0.5583(7) -0.2440(7) 0.8299(6) 0.0398(14) Uani 1 1 d DU . .
C38 C 0.6069(8) -0.0187(8) 0.7079(7) 0.0342(11) Uani 1 1 d U . .
H38A H 0.6633 -0.0809 0.7211 0.041 Uiso 1 1 calc R . .
H38B H 0.6267 0.0256 0.7351 0.041 Uiso 1 1 calc R . .
C39 C 0.6092(8) 0.0433(7) 0.5952(7) 0.0317(11) Uani 1 1 d U . .
C40 C 0.6272(8) -0.4230(6) 0.8932(6) 0.033 Uani 1 1 d DU . .
H40A H 0.6974 -0.4148 0.8466 0.040 Uiso 1 1 calc R . .
H40B H 0.5724 -0.4446 0.8698 0.040 Uiso 1 1 calc R . .
C41 C 0.6455(7) -0.4978(6) 0.9979(6) 0.033 Uani 1 1 d DU . .
H41A H 0.7235 -0.5280 0.9984 0.040 Uiso 1 1 calc R . .
H41B H 0.5983 -0.5538 1.0227 0.040 Uiso 1 1 calc R . .
H41C H 0.6263 -0.4599 1.0400 0.040 Uiso 1 1 calc R . .
O14 O 0.1584(10) 0.1650(10) 0.1644(8) 0.090(3) Uani 1 1 d U . .
O15 O 0.2009(9) 0.0018(9) 0.1658(8) 0.082(3) Uani 1 1 d U . .
O16 O 0.2785(9) 0.1367(9) 0.0442(8) 0.084(3) Uani 1 1 d U . .
N8 N 0.2112(10) 0.0979(11) 0.1232(9) 0.069(3) Uani 1 1 d U . .
O1W O 0.4182(15) 0.9285(13) 0.0625(12) 0.150(6) Uani 1 1 d U . .
H1WA H 0.4291 0.9368 0.0016 0.180 Uiso 1 1 d R . .
H1WB H 0.3511 0.9548 0.0769 0.180 Uiso 1 1 d R . .
O2W O 0.8851(5) 0.0667(5) 0.6192(5) 0.0340(14) Uani 1 1 d U . .
H2WA H 0.8170 0.0949 0.6264 0.041 Uiso 1 1 d R . .
H2WB H 0.9270 0.1151 0.5810 0.041 Uiso 1 1 d R . .
O3W O 0.4683(13) 0.7226(13) 0.1867(11) 0.139(5) Uani 1 1 d U . .
H3WA H 0.4445 0.6622 0.2210 0.167 Uiso 1 1 d R . .
H3WB H 0.4135 0.7716 0.1838 0.167 Uiso 1 1 d R . .
O4W O 0.6860(11) 0.6469(10) 0.1043(9) 0.101(4) Uani 1 1 d U . .
H4WA H 0.6785 0.5843 0.1495 0.122 Uiso 1 1 d R . .
H4WB H 0.6259 0.6883 0.1090 0.122 Uiso 1 1 d 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 O7 2.387(6) . ?
Pb1 O1 2.471(5) . ?
Pb1 N4 2.643(7) . ?
Pb1 N5 2.660(7) . ?
Pb1 O7 2.676(5) 2_656 ?
O1 C28 1.257(10) . ?
O2 C14 1.375(11) . ?
O2 C13 1.359(11) . ?
O3 N1 1.422(9) . ?
O3 C29 1.448(10) . ?
O4 C37 1.211(11) . ?
O5 C37 1.309(7) . ?
O5 C40 1.424(7) . ?
O6 C39 1.228(10) . ?
O7 C39 1.284(10) . ?
O7 Pb1 2.676(5) 2_656 ?
O7 H7 0.8500 . ?
O11 N7 1.260(16) . ?
O12 N7 1.081(15) . ?
O13 N7 1.263(16) . ?
N1 C28 1.321(11) . ?
N2 C11 1.353(13) . ?
N2 C22 1.427(13) . ?
N2 C20 1.470(14) . ?
N3 C16 1.356(13) . ?
N3 C26 1.476(14) . ?
N3 C24 1.503(14) . ?
N4 C34 1.324(11) . ?
N4 C30 1.349(11) . ?
N5 C35 1.465(12) . ?
N5 C36 1.468(11) . ?
N5 C38 1.501(12) . ?
C1 C2 1.396(12) . ?
C1 C6 1.405(13) . ?
C1 C28 1.493(12) . ?
C2 C3 1.395(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.502(12) . ?
C7 C8 1.375(13) . ?
C7 C19 1.421(13) . ?
C8 C13 1.411(13) . ?
C8 C9 1.438(13) . ?
C9 C10 1.368(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.439(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(14) . ?
C12 C13 1.379(13) . ?
C12 H12 0.9300 . ?
C14 C15 1.356(13) . ?
C14 C19 1.395(13) . ?
C15 C16 1.431(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.440(13) . ?
C17 C18 1.341(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.429(13) . ?
C18 H18 0.9300 . ?
C20 C21 1.489(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.525(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.465(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.498(16) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.511(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.393(13) . ?
C31 C32 1.367(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.406(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.520(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.504(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 C39 1.517(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C41 1.488(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O14 N8 1.335(16) . ?
O15 N8 1.235(15) . ?
O16 N8 1.249(14) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?

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
O7 Pb1 O1 70.92(18) . . ?
O7 Pb1 N4 102.0(2) . . ?
O1 Pb1 N4 73.5(2) . . ?
O7 Pb1 N5 64.2(2) . . ?
O1 Pb1 N5 106.7(2) . . ?
N4 Pb1 N5 63.8(2) . . ?
O7 Pb1 O7 66.1(2) . 2_656 ?
O1 Pb1 O7 73.30(18) . 2_656 ?
N4 Pb1 O7 146.8(2) . 2_656 ?
N5 Pb1 O7 126.59(19) . 2_656 ?
C28 O1 Pb1 127.5(5) . . ?
C14 O2 C13 120.6(7) . . ?
N1 O3 C29 109.3(6) . . ?
C37 O5 C40 115.4(8) . . ?
C39 O7 Pb1 123.4(5) . . ?
C39 O7 Pb1 104.3(5) . 2_656 ?
Pb1 O7 Pb1 113.9(2) . 2_656 ?
C39 O7 H7 105.2 . . ?
Pb1 O7 H7 131.4 . . ?
Pb1 O7 H7 45.4 2_656 . ?
C28 N1 O3 117.2(7) . . ?
C11 N2 C22 121.1(9) . . ?
C11 N2 C20 121.5(9) . . ?
C22 N2 C20 117.4(8) . . ?
C16 N3 C26 121.5(9) . . ?
C16 N3 C24 121.3(9) . . ?
C26 N3 C24 117.2(8) . . ?
C34 N4 C30 118.5(8) . . ?
C34 N4 Pb1 118.1(6) . . ?
C30 N4 Pb1 123.3(6) . . ?
C35 N5 C36 112.1(7) . . ?
C35 N5 C38 107.7(7) . . ?
C36 N5 C38 110.4(7) . . ?
C35 N5 Pb1 107.8(5) . . ?
C36 N5 Pb1 110.8(6) . . ?
C38 N5 Pb1 108.0(5) . . ?
O12 N7 O13 121.9(14) . . ?
O12 N7 O11 129.8(15) . . ?
O13 N7 O11 108.0(14) . . ?
C2 C1 C6 120.5(8) . . ?
C2 C1 C28 119.0(8) . . ?
C6 C1 C28 120.4(8) . . ?
C1 C2 C3 119.4(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.5(8) . . ?
C5 C6 C7 119.6(8) . . ?
C1 C6 C7 121.9(8) . . ?
C8 C7 C19 119.9(8) . . ?
C8 C7 C6 121.3(8) . . ?
C19 C7 C6 118.8(8) . . ?
C7 C8 C13 119.7(9) . . ?
C7 C8 C9 124.2(8) . . ?
C13 C8 C9 116.1(8) . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.1(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N2 C11 C12 120.6(9) . . ?
N2 C11 C10 121.6(9) . . ?
C12 C11 C10 117.7(9) . . ?
C11 C12 C13 120.5(9) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O2 C13 C12 116.6(8) . . ?
O2 C13 C8 120.3(8) . . ?
C12 C13 C8 123.1(9) . . ?
O2 C14 C15 114.6(8) . . ?
O2 C14 C19 120.7(8) . . ?
C15 C14 C19 124.7(9) . . ?
C14 C15 C16 118.3(9) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N3 C16 C15 121.2(9) . . ?
N3 C16 C17 121.1(9) . . ?
C15 C16 C17 117.6(9) . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 116.8(8) . . ?
C14 C19 C7 118.5(8) . . ?
C18 C19 C7 124.6(8) . . ?
N2 C20 C21 113.7(9) . . ?
N2 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 111.0(9) . . ?
N2 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N3 107.1(9) . . ?
C25 C24 H24A 110.3 . . ?
N3 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
N3 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 C27 112.1(9) . . ?
N3 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 N1 125.6(8) . . ?
O1 C28 C1 120.3(8) . . ?
N1 C28 C1 114.1(7) . . ?
O3 C29 C30 112.9(7) . . ?
O3 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
O3 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N4 C30 C31 122.1(8) . . ?
N4 C30 C29 117.2(8) . . ?
C31 C30 C29 120.7(8) . . ?
C32 C31 C30 118.8(9) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 120.0(9) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 117.8(9) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
N4 C34 C33 122.8(8) . . ?
N4 C34 C35 117.1(8) . . ?
C33 C34 C35 120.0(8) . . ?
N5 C35 C34 112.3(8) . . ?
N5 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
N5 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
N5 C36 C37 110.0(7) . . ?
N5 C36 H36A 109.7 . . ?
C37 C36 H36A 109.7 . . ?
N5 C36 H36B 109.7 . . ?
C37 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O4 C37 O5 123.1(9) . . ?
O4 C37 C36 124.2(7) . . ?
O5 C37 C36 112.7(8) . . ?
N5 C38 C39 112.2(7) . . ?
N5 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N5 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O6 C39 O7 124.1(8) . . ?
O6 C39 C38 118.6(8) . . ?
O7 C39 C38 117.3(8) . . ?
O5 C40 C41 98.6(5) . . ?
O5 C40 H40A 112.0 . . ?
C41 C40 H40A 112.0 . . ?
O5 C40 H40B 112.0 . . ?
C41 C40 H40B 112.1 . . ?
H40A C40 H40B 109.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O15 N8 O16 122.5(14) . . ?
O15 N8 O14 121.5(12) . . ?
O16 N8 O14 115.6(12) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Pb1 O1 C28 -179.6(7) . . . . ?
N4 Pb1 O1 C28 -70.2(7) . . . . ?
N5 Pb1 O1 C28 -125.5(7) . . . . ?
O7 Pb1 O1 C28 110.5(7) 2_656 . . . ?
O1 Pb1 O7 C39 152.4(7) . . . . ?
N4 Pb1 O7 C39 84.7(7) . . . . ?
N5 Pb1 O7 C39 31.9(6) . . . . ?
O7 Pb1 O7 C39 -128.0(7) 2_656 . . . ?
O1 Pb1 O7 Pb1 -79.7(2) . . . 2_656 ?
N4 Pb1 O7 Pb1 -147.3(2) . . . 2_656 ?
N5 Pb1 O7 Pb1 159.9(3) . . . 2_656 ?
O7 Pb1 O7 Pb1 0.0 2_656 . . 2_656 ?
C29 O3 N1 C28 119.7(8) . . . . ?
O7 Pb1 N4 C34 -34.8(7) . . . . ?
O1 Pb1 N4 C34 -100.5(6) . . . . ?
N5 Pb1 N4 C34 18.2(6) . . . . ?
O7 Pb1 N4 C34 -99.2(7) 2_656 . . . ?
O7 Pb1 N4 C30 142.8(7) . . . . ?
O1 Pb1 N4 C30 77.1(7) . . . . ?
N5 Pb1 N4 C30 -164.2(7) . . . . ?
O7 Pb1 N4 C30 78.4(8) 2_656 . . . ?
O7 Pb1 N5 C35 85.0(5) . . . . ?
O1 Pb1 N5 C35 26.7(6) . . . . ?
N4 Pb1 N5 C35 -34.7(5) . . . . ?
O7 Pb1 N5 C35 108.0(5) 2_656 . . . ?
O7 Pb1 N5 C36 -152.0(6) . . . . ?
O1 Pb1 N5 C36 149.7(5) . . . . ?
N4 Pb1 N5 C36 88.3(6) . . . . ?
O7 Pb1 N5 C36 -129.0(5) 2_656 . . . ?
O7 Pb1 N5 C38 -31.0(5) . . . . ?
O1 Pb1 N5 C38 -89.4(6) . . . . ?
N4 Pb1 N5 C38 -150.7(6) . . . . ?
O7 Pb1 N5 C38 -8.0(6) 2_656 . . . ?
C6 C1 C2 C3 0.8(14) . . . . ?
C28 C1 C2 C3 -176.2(8) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C3 C4 C5 C6 1.5(14) . . . . ?
C4 C5 C6 C1 -2.0(14) . . . . ?
C4 C5 C6 C7 179.9(8) . . . . ?
C2 C1 C6 C5 0.8(14) . . . . ?
C28 C1 C6 C5 177.8(8) . . . . ?
C2 C1 C6 C7 178.9(8) . . . . ?
C28 C1 C6 C7 -4.1(13) . . . . ?
C5 C6 C7 C8 -87.5(12) . . . . ?
C1 C6 C7 C8 94.4(11) . . . . ?
C5 C6 C7 C19 90.2(11) . . . . ?
C1 C6 C7 C19 -87.9(11) . . . . ?
C19 C7 C8 C13 2.5(14) . . . . ?
C6 C7 C8 C13 -179.8(8) . . . . ?
C19 C7 C8 C9 -177.5(9) . . . . ?
C6 C7 C8 C9 0.2(15) . . . . ?
C7 C8 C9 C10 179.9(9) . . . . ?
C13 C8 C9 C10 -0.1(14) . . . . ?
C8 C9 C10 C11 4.6(15) . . . . ?
C22 N2 C11 C12 1.8(15) . . . . ?
C20 N2 C11 C12 -179.3(9) . . . . ?
C22 N2 C11 C10 -177.3(9) . . . . ?
C20 N2 C11 C10 1.6(15) . . . . ?
C9 C10 C11 N2 173.0(9) . . . . ?
C9 C10 C11 C12 -6.2(14) . . . . ?
N2 C11 C12 C13 -175.9(9) . . . . ?
C10 C11 C12 C13 3.3(14) . . . . ?
C14 O2 C13 C12 178.8(8) . . . . ?
C14 O2 C13 C8 -1.9(13) . . . . ?
C11 C12 C13 O2 -179.6(8) . . . . ?
C11 C12 C13 C8 1.2(15) . . . . ?
C7 C8 C13 O2 -2.0(14) . . . . ?
C9 C8 C13 O2 178.0(8) . . . . ?
C7 C8 C13 C12 177.2(9) . . . . ?
C9 C8 C13 C12 -2.8(14) . . . . ?
C13 O2 C14 C15 -175.9(8) . . . . ?
C13 O2 C14 C19 5.4(13) . . . . ?
O2 C14 C15 C16 -179.5(8) . . . . ?
C19 C14 C15 C16 -0.9(15) . . . . ?
C26 N3 C16 C15 -11.0(15) . . . . ?
C24 N3 C16 C15 166.4(9) . . . . ?
C26 N3 C16 C17 166.5(9) . . . . ?
C24 N3 C16 C17 -16.0(15) . . . . ?
C14 C15 C16 N3 179.4(10) . . . . ?
C14 C15 C16 C17 1.8(14) . . . . ?
N3 C16 C17 C18 -178.3(10) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C16 C17 C18 C19 -1.4(15) . . . . ?
O2 C14 C19 C18 177.4(8) . . . . ?
C15 C14 C19 C18 -1.1(15) . . . . ?
O2 C14 C19 C7 -4.8(14) . . . . ?
C15 C14 C19 C7 176.7(9) . . . . ?
C17 C18 C19 C14 2.3(14) . . . . ?
C17 C18 C19 C7 -175.3(9) . . . . ?
C8 C7 C19 C14 0.9(14) . . . . ?
C6 C7 C19 C14 -176.9(8) . . . . ?
C8 C7 C19 C18 178.5(9) . . . . ?
C6 C7 C19 C18 0.7(14) . . . . ?
C11 N2 C20 C21 85.8(12) . . . . ?
C22 N2 C20 C21 -95.2(11) . . . . ?
C11 N2 C22 C23 -85.4(12) . . . . ?
C20 N2 C22 C23 95.6(11) . . . . ?
C16 N3 C24 C25 91.4(12) . . . . ?
C26 N3 C24 C25 -91.0(12) . . . . ?
C16 N3 C26 C27 88.9(12) . . . . ?
C24 N3 C26 C27 -88.6(12) . . . . ?
Pb1 O1 C28 N1 9.5(12) . . . . ?
Pb1 O1 C28 C1 -170.2(5) . . . . ?
O3 N1 C28 O1 -8.5(12) . . . . ?
O3 N1 C28 C1 171.2(6) . . . . ?
C2 C1 C28 O1 121.8(9) . . . . ?
C6 C1 C28 O1 -55.1(12) . . . . ?
C2 C1 C28 N1 -57.9(11) . . . . ?
C6 C1 C28 N1 125.1(9) . . . . ?
N1 O3 C29 C30 -69.7(8) . . . . ?
C34 N4 C30 C31 2.6(13) . . . . ?
Pb1 N4 C30 C31 -175.0(7) . . . . ?
C34 N4 C30 C29 -174.7(8) . . . . ?
Pb1 N4 C30 C29 7.6(11) . . . . ?
O3 C29 C30 N4 -41.4(11) . . . . ?
O3 C29 C30 C31 141.2(8) . . . . ?
N4 C30 C31 C32 -4.1(14) . . . . ?
C29 C30 C31 C32 173.2(9) . . . . ?
C30 C31 C32 C33 2.2(14) . . . . ?
C31 C32 C33 C34 0.9(14) . . . . ?
C30 N4 C34 C33 0.7(13) . . . . ?
Pb1 N4 C34 C33 178.4(7) . . . . ?
C30 N4 C34 C35 -176.0(8) . . . . ?
Pb1 N4 C34 C35 1.7(10) . . . . ?
C32 C33 C34 N4 -2.4(14) . . . . ?
C32 C33 C34 C35 174.2(8) . . . . ?
C36 N5 C35 C34 -71.4(9) . . . . ?
C38 N5 C35 C34 167.0(7) . . . . ?
Pb1 N5 C35 C34 50.8(8) . . . . ?
N4 C34 C35 N5 -37.0(11) . . . . ?
C33 C34 C35 N5 146.2(8) . . . . ?
C35 N5 C36 C37 169.4(7) . . . . ?
C38 N5 C36 C37 -70.6(9) . . . . ?
Pb1 N5 C36 C37 48.9(8) . . . . ?
C40 O5 C37 O4 -5.0(12) . . . . ?
C40 O5 C37 C36 175.3(8) . . . . ?
N5 C36 C37 O4 -8.0(13) . . . . ?
N5 C36 C37 O5 171.8(7) . . . . ?
C35 N5 C38 C39 -84.2(9) . . . . ?
C36 N5 C38 C39 153.2(8) . . . . ?
Pb1 N5 C38 C39 32.0(9) . . . . ?
Pb1 O7 C39 O6 153.0(7) . . . . ?
Pb1 O7 C39 O6 21.0(11) 2_656 . . . ?
Pb1 O7 C39 C38 -25.5(11) . . . . ?
Pb1 O7 C39 C38 -157.5(7) 2_656 . . . ?
N5 C38 C39 O6 172.3(8) . . . . ?
N5 C38 C39 O7 -9.0(12) . . . . ?
C37 O5 C40 C41 179.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.260
_refine_diff_density_min         -6.952
_refine_diff_density_rms         0.229
