# 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 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_1
_database_code_depnum_ccdc_archive 'CCDC 1055420'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N2 O3.50 Pb'
_chemical_formula_weight         550.56

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           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                   22.6209(13)
_cell_length_b                   12.2218(7)
_cell_length_c                   16.4211(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.6970(10)
_cell_angle_gamma                90.00
_cell_volume                     3543.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    845
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      14.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    9.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0870
_exptl_absorpt_correction_T_max  0.1080
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            14972
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.36
_reflns_number_total             4021
_reflns_number_gt                3273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0200P)²+3.1710P] 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         4021
_refine_ls_number_parameters     252
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.241499(9) 0.894881(15) 0.226980(12) 0.02117(7) Uani 1 1 d . . .
O1 O 0.33295(16) 0.7702(3) 0.3365(2) 0.0230(7) Uani 1 1 d . . .
O2 O 0.24923(17) 1.0151(3) 0.3396(2) 0.0251(7) Uani 1 1 d . . .
C20 C 0.4092(3) 0.9156(4) 0.2408(4) 0.0294(11) Uani 1 1 d . . .
H20A H 0.3612 0.8793 0.2036 0.044 Uiso 1 1 calc R . .
H20B H 0.4492 0.8626 0.2785 0.044 Uiso 1 1 calc R . .
H20C H 0.4122 0.9534 0.1922 0.044 Uiso 1 1 calc R . .
C10 C 0.0775(3) 0.8624(4) 0.2204(4) 0.0291(11) Uani 1 1 d . . .
H10A H 0.0947 0.9013 0.1879 0.044 Uiso 1 1 calc R . .
H10B H 0.0695 0.9131 0.2574 0.044 Uiso 1 1 calc R . .
H10C H 0.0308 0.8257 0.1680 0.044 Uiso 1 1 calc R . .
C8 C 0.1237(3) 0.7117(4) 0.3535(3) 0.0263(11) Uani 1 1 d . . .
H8A H 0.0791 0.7179 0.3449 0.032 Uiso 1 1 calc R . .
C15 C 0.4333(3) 1.2284(4) 0.5185(4) 0.0341(12) Uani 1 1 d . . .
H15A H 0.4743 1.2754 0.5598 0.041 Uiso 1 1 calc R . .
C14 C 0.3744(3) 1.2329(4) 0.5213(4) 0.0316(12) Uani 1 1 d . . .
H14A H 0.3756 1.2840 0.5644 0.038 Uiso 1 1 calc R . .
N2 N 0.3622(2) 1.0064(3) 0.3222(3) 0.0223(9) Uani 1 1 d . . .
N1 N 0.1996(2) 0.7742(3) 0.3084(3) 0.0198(8) Uani 1 1 d . . .
C9 C 0.1362(2) 0.7796(4) 0.2956(3) 0.0221(10) Uani 1 1 d . . .
C16 C 0.4319(3) 1.1517(4) 0.4524(3) 0.0268(11) Uani 1 1 d . . .
C3 C 0.3773(3) 0.6211(4) 0.4544(3) 0.0249(10) Uani 1 1 d . . .
H3A H 0.4213 0.6175 0.4615 0.030 Uiso 1 1 calc R . .
C4 C 0.3680(3) 0.5484(4) 0.5129(3) 0.0279(11) Uani 1 1 d . . .
H4A H 0.4059 0.4982 0.5577 0.033 Uiso 1 1 calc R . .
C6 C 0.2451(3) 0.6266(4) 0.4347(3) 0.0244(10) Uani 1 1 d . . .
C12 C 0.3066(3) 1.0845(4) 0.3947(3) 0.0242(11) Uani 1 1 d . . .
C18 C 0.4842(3) 1.0606(4) 0.3801(4) 0.0289(11) Uani 1 1 d . . .
H18A H 0.5231 1.0516 0.3761 0.035 Uiso 1 1 calc R . .
C2 C 0.3223(2) 0.6975(4) 0.3870(3) 0.0236(10) Uani 1 1 d . . .
C11 C 0.3676(2) 1.0799(4) 0.3894(3) 0.0214(10) Uani 1 1 d . . .
C13 C 0.3118(3) 1.1623(4) 0.4607(3) 0.0287(11) Uani 1 1 d . . .
H13A H 0.2727 1.1677 0.4649 0.034 Uiso 1 1 calc R . .
C5 C 0.3040(3) 0.5511(4) 0.5042(3) 0.0282(11) Uani 1 1 d . . .
H5A H 0.2988 0.5037 0.5436 0.034 Uiso 1 1 calc R . .
C7 C 0.1777(3) 0.6368(4) 0.4222(3) 0.0269(11) Uani 1 1 d . . .
H7A H 0.1698 0.5926 0.4607 0.032 Uiso 1 1 calc R . .
C19 C 0.4172(3) 0.9962(4) 0.3160(3) 0.0241(10) Uani 1 1 d . . .
C17 C 0.4913(3) 1.1353(4) 0.4472(4) 0.0328(12) Uani 1 1 d . . .
H17A H 0.5356 1.1758 0.4900 0.039 Uiso 1 1 calc R . .
C1 C 0.2548(2) 0.6992(4) 0.3762(3) 0.0198(9) Uani 1 1 d . . .
O1W O 0.6207(2) 0.3532(3) 0.7582(4) 0.0461(10) Uani 1 1 d D . .
H1WB H 0.624(3) 0.316(4) 0.718(4) 0.069 Uiso 1 1 d D . .
H1WA H 0.657(3) 0.399(4) 0.789(4) 0.069 Uiso 1 1 d D . .
O2W O 0.5000 0.5801(5) 0.2500 0.0583(18) Uani 1 2 d SD . .
H2WB H 0.534(8) 0.624(14) 0.265(11) 0.087 Uiso 0.50 1 d PD . .
H2WA H 0.473(8) 0.609(14) 0.263(13) 0.087 Uiso 0.50 1 d PD . .


_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 O1 2.277(3) . ?
Pb1 O2 2.282(3) . ?
Pb1 N2 2.534(4) . ?
Pb1 N1 2.538(4) . ?
O1 C2 1.335(5) . ?
O2 C12 1.324(5) . ?
C20 C19 1.499(7) . ?
C10 C9 1.504(6) . ?
C8 C7 1.371(7) . ?
C8 C9 1.417(6) . ?
C15 C14 1.363(7) . ?
C15 C16 1.419(7) . ?
C14 C13 1.407(7) . ?
N2 C19 1.316(6) . ?
N2 C11 1.368(6) . ?
N1 C9 1.315(5) . ?
N1 C1 1.379(6) . ?
C16 C17 1.413(7) . ?
C16 C11 1.441(6) . ?
C3 C2 1.386(6) . ?
C3 C4 1.418(7) . ?
C4 C5 1.363(7) . ?
C6 C7 1.411(7) . ?
C6 C1 1.422(6) . ?
C6 C5 1.423(7) . ?
C12 C13 1.391(7) . ?
C12 C11 1.436(6) . ?
C18 C17 1.360(7) . ?
C18 C19 1.424(6) . ?
C2 C1 1.424(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O2 102.67(11) . . ?
O1 Pb1 N2 77.07(11) . . ?
O2 Pb1 N2 69.30(11) . . ?
O1 Pb1 N1 69.46(11) . . ?
O2 Pb1 N1 79.15(11) . . ?
N2 Pb1 N1 126.91(11) . . ?
C2 O1 Pb1 120.6(3) . . ?
C12 O2 Pb1 120.8(3) . . ?
C7 C8 C9 119.6(4) . . ?
C14 C15 C16 119.9(5) . . ?
C15 C14 C13 121.6(5) . . ?
C19 N2 C11 120.9(4) . . ?
C19 N2 Pb1 127.4(3) . . ?
C11 N2 Pb1 111.7(3) . . ?
C9 N1 C1 120.6(4) . . ?
C9 N1 Pb1 128.0(3) . . ?
C1 N1 Pb1 111.3(3) . . ?
N1 C9 C8 121.2(4) . . ?
N1 C9 C10 118.7(4) . . ?
C8 C9 C10 120.0(4) . . ?
C17 C16 C15 125.0(5) . . ?
C17 C16 C11 116.2(4) . . ?
C15 C16 C11 118.7(5) . . ?
C2 C3 C4 121.7(5) . . ?
C5 C4 C3 120.7(4) . . ?
C7 C6 C1 117.1(4) . . ?
C7 C6 C5 124.0(4) . . ?
C1 C6 C5 118.9(4) . . ?
O2 C12 C13 122.6(4) . . ?
O2 C12 C11 120.1(4) . . ?
C13 C12 C11 117.3(4) . . ?
C17 C18 C19 120.1(5) . . ?
O1 C2 C3 121.7(4) . . ?
O1 C2 C1 120.6(4) . . ?
C3 C2 C1 117.7(4) . . ?
N2 C11 C16 121.3(4) . . ?
N2 C11 C12 118.0(4) . . ?
C16 C11 C12 120.6(4) . . ?
C12 C13 C14 121.9(5) . . ?
C4 C5 C6 120.0(4) . . ?
C8 C7 C6 120.3(4) . . ?
N2 C19 C18 120.7(4) . . ?
N2 C19 C20 119.5(4) . . ?
C18 C19 C20 119.8(4) . . ?
C18 C17 C16 120.6(4) . . ?
N1 C1 C6 121.1(4) . . ?
N1 C1 C2 118.0(4) . . ?
C6 C1 C2 121.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.232
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1055421'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 Cl2 N6 O14 Pb4'
_chemical_formula_weight         1976.70

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   10.0789(2)
_cell_length_b                   21.1453(3)
_cell_length_c                   13.7167(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.148(2)
_cell_angle_gamma                90.00
_cell_volume                     2857.86(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      14.88

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    11.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1244
_exptl_absorpt_correction_T_max  0.1791
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            11137
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6088
_reflns_number_gt                5111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0150P)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         6088
_refine_ls_number_parameters     388
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_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 0.21721(2) 0.547518(12) 0.725775(18) 0.01148(7) Uani 1 1 d . . .
Pb2 Pb -0.12769(2) 0.528434(12) 0.588816(18) 0.01097(7) Uani 1 1 d . . .
O1 O 0.0052(4) 0.5916(2) 0.7316(3) 0.0115(10) Uani 1 1 d . . .
N2 N -0.1207(6) 0.6404(3) 0.5181(4) 0.0134(13) Uani 1 1 d . . .
O3 O 0.0519(4) 0.4672(2) 0.6996(3) 0.0137(10) Uani 1 1 d . . .
N1 N 0.2155(6) 0.6756(3) 0.7488(4) 0.0136(12) Uani 1 1 d . . .
C3 C -0.1434(7) 0.6747(3) 0.7582(5) 0.0147(15) Uani 1 1 d . . .
H3A H -0.2137 0.6459 0.7558 0.018 Uiso 1 1 calc R . .
C19 C -0.2165(7) 0.6849(3) 0.5145(5) 0.0173(16) Uani 1 1 d . . .
C4 C -0.1678(7) 0.7385(3) 0.7724(5) 0.0177(16) Uani 1 1 d . . .
H4A H -0.2531 0.7514 0.7804 0.021 Uiso 1 1 calc R . .
C18 C -0.1846(8) 0.7491(3) 0.5043(5) 0.0216(17) Uani 1 1 d . . .
H18A H -0.2511 0.7797 0.5041 0.026 Uiso 1 1 calc R . .
C1 C 0.0890(7) 0.6977(3) 0.7557(4) 0.0102(14) Uani 1 1 d . . .
C2 C -0.0166(7) 0.6527(3) 0.7475(5) 0.0124(15) Uani 1 1 d . . .
C12 C 0.1082(7) 0.6100(3) 0.5183(4) 0.0106(14) Uani 1 1 d . . .
C11 C 0.0079(7) 0.6583(3) 0.5088(4) 0.0111(14) Uani 1 1 d . . .
C6 C 0.0630(7) 0.7635(3) 0.7643(5) 0.0158(16) Uani 1 1 d . . .
C20 C -0.3554(7) 0.6655(3) 0.5222(5) 0.0205(17) Uani 1 1 d . . .
H20A H -0.3586 0.6203 0.5287 0.031 Uiso 1 1 calc R . .
H20B H -0.4190 0.6785 0.4633 0.031 Uiso 1 1 calc R . .
H20C H -0.3783 0.6850 0.5796 0.031 Uiso 1 1 calc R . .
N3 N 0.1932(6) 0.4999(3) 0.8867(4) 0.0165(13) Uani 1 1 d . . .
C5 C -0.0667(7) 0.7828(3) 0.7749(5) 0.0163(16) Uani 1 1 d . . .
H5A H -0.0844 0.8254 0.7834 0.020 Uiso 1 1 calc R . .
C13 C 0.2361(7) 0.6256(3) 0.5082(5) 0.0134(15) Uani 1 1 d . . .
H13A H 0.3018 0.5942 0.5131 0.016 Uiso 1 1 calc R . .
C9 C 0.3144(7) 0.7168(3) 0.7481(5) 0.0156(15) Uani 1 1 d . . .
C17 C -0.0588(7) 0.7672(3) 0.4948(5) 0.0206(17) Uani 1 1 d U . .
H17A H -0.0398 0.8098 0.4880 0.025 Uiso 1 1 calc R . .
C16 C 0.0436(7) 0.7213(3) 0.4953(5) 0.0166(16) Uani 1 1 d . . .
C15 C 0.1766(7) 0.7362(3) 0.4861(5) 0.0190(16) Uani 1 1 d . . .
H15A H 0.2008 0.7780 0.4772 0.023 Uiso 1 1 calc R . .
C14 C 0.2698(7) 0.6889(3) 0.4904(5) 0.0177(16) Uani 1 1 d . . .
H14A H 0.3566 0.6983 0.4814 0.021 Uiso 1 1 calc R . .
C27 C 0.1421(8) 0.4419(4) 1.0566(6) 0.032(2) Uani 1 1 d . . .
H27A H 0.1248 0.4234 1.1142 0.038 Uiso 1 1 calc R . .
C30 C 0.3705(8) 0.5663(4) 0.9806(5) 0.0270(19) Uani 1 1 d . . .
H30A H 0.3739 0.5792 0.9140 0.041 Uiso 1 1 calc R . .
H30B H 0.4578 0.5508 1.0137 0.041 Uiso 1 1 calc R . .
H30C H 0.3461 0.6019 1.0167 0.041 Uiso 1 1 calc R . .
C28 C 0.2407(8) 0.4875(4) 1.0632(5) 0.033(2) Uani 1 1 d . . .
H28A H 0.2900 0.5000 1.1254 0.039 Uiso 1 1 calc R . .
C29 C 0.2675(8) 0.5155(4) 0.9765(5) 0.0242(18) Uani 1 1 d . . .
C22 C -0.0377(8) 0.3775(4) 0.9500(5) 0.0275(19) Uani 1 1 d . . .
H22A H -0.0571 0.3569 1.0052 0.033 Uiso 1 1 calc R . .
C7 C 0.1710(7) 0.8052(3) 0.7618(5) 0.0195(17) Uani 1 1 d . . .
H7A H 0.1582 0.8486 0.7666 0.023 Uiso 1 1 calc R . .
C23 C -0.1101(8) 0.3639(3) 0.8564(5) 0.0265(19) Uani 1 1 d . . .
H23A H -0.1800 0.3344 0.8484 0.032 Uiso 1 1 calc R . .
C10 C 0.4508(7) 0.6915(4) 0.7408(5) 0.0232(18) Uani 1 1 d . . .
H10A H 0.4476 0.6461 0.7387 0.035 Uiso 1 1 calc R . .
H10B H 0.5173 0.7049 0.7979 0.035 Uiso 1 1 calc R . .
H10C H 0.4749 0.7072 0.6812 0.035 Uiso 1 1 calc R . .
C26 C 0.0969(7) 0.4537(3) 0.8770(5) 0.0141(15) Uani 1 1 d . . .
C25 C 0.0206(7) 0.4383(3) 0.7792(5) 0.0149(15) Uani 1 1 d . . .
C24 C -0.0800(7) 0.3941(3) 0.7712(5) 0.0193(17) Uani 1 1 d . . .
H24A H -0.1299 0.3835 0.7083 0.023 Uiso 1 1 calc R . .
C21 C 0.0670(7) 0.4233(3) 0.9622(5) 0.0206(17) Uani 1 1 d . . .
O2 O 0.0760(4) 0.5500(2) 0.5402(3) 0.0109(10) Uani 1 1 d . . .
C8 C 0.2935(8) 0.7827(3) 0.7523(5) 0.0211(17) Uani 1 1 d . . .
H8A H 0.3637 0.8105 0.7486 0.025 Uiso 1 1 calc R . .
Cl1 Cl 0.51244(17) 0.48065(8) 0.66641(12) 0.0162(4) Uani 1 1 d . . .
O7 O 0.4776(5) 0.4626(2) 0.7599(4) 0.0239(12) Uani 1 1 d . . .
O6 O 0.6053(5) 0.4354(2) 0.6406(4) 0.0256(12) Uani 1 1 d . . .
O5 O 0.5741(6) 0.5418(2) 0.6775(4) 0.0383(15) Uani 1 1 d . . .
O4 O 0.3902(5) 0.4828(3) 0.5900(4) 0.0315(14) Uani 1 1 d . . .


_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 O1 2.348(4) . ?
Pb1 O3 2.353(4) . ?
Pb1 N3 2.484(5) . ?
Pb1 O2 2.642(4) . ?
Pb1 N1 2.727(5) . ?
Pb1 Pb2 3.6094(4) . ?
Pb2 O2 2.333(4) . ?
Pb2 O3 2.470(4) . ?
Pb2 O1 2.512(4) . ?
Pb2 O2 2.558(4) 3_566 ?
Pb2 N2 2.564(5) . ?
O1 C2 1.337(7) . ?
N2 C19 1.342(8) . ?
N2 C11 1.381(8) . ?
O3 C25 1.346(7) . ?
N1 C9 1.325(8) . ?
N1 C1 1.380(8) . ?
C3 C4 1.392(9) . ?
C3 C2 1.397(9) . ?
C19 C18 1.409(10) . ?
C19 C20 1.484(9) . ?
C4 C5 1.379(10) . ?
C18 C17 1.357(10) . ?
C1 C2 1.414(9) . ?
C1 C6 1.425(9) . ?
C12 O2 1.359(7) . ?
C12 C13 1.366(9) . ?
C12 C11 1.423(9) . ?
C11 C16 1.402(9) . ?
C6 C5 1.406(9) . ?
C6 C7 1.407(9) . ?
N3 C29 1.341(8) . ?
N3 C26 1.364(8) . ?
C13 C14 1.415(9) . ?
C9 C8 1.411(9) . ?
C9 C10 1.498(9) . ?
C17 C16 1.417(9) . ?
C16 C15 1.410(9) . ?
C15 C14 1.366(10) . ?
C27 C28 1.374(10) . ?
C27 C21 1.412(9) . ?
C30 C29 1.487(10) . ?
C28 C29 1.404(10) . ?
C22 C23 1.367(10) . ?
C22 C21 1.416(10) . ?
C7 C8 1.355(10) . ?
C23 C24 1.419(10) . ?
C26 C21 1.421(9) . ?
C26 C25 1.435(9) . ?
C25 C24 1.366(9) . ?
O2 Pb2 2.558(4) 3_566 ?
Cl1 O5 1.429(5) . ?
Cl1 O6 1.434(5) . ?
Cl1 O4 1.441(5) . ?
Cl1 O7 1.450(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O3 70.82(15) . . ?
O1 Pb1 N3 82.61(16) . . ?
O3 Pb1 N3 69.20(17) . . ?
O1 Pb1 O2 73.45(13) . . ?
O3 Pb1 O2 69.32(14) . . ?
N3 Pb1 O2 136.95(16) . . ?
O1 Pb1 N1 64.78(15) . . ?
O3 Pb1 N1 135.47(16) . . ?
N3 Pb1 N1 107.19(17) . . ?
O2 Pb1 N1 94.38(15) . . ?
O1 Pb1 Pb2 43.81(10) . . ?
O3 Pb1 Pb2 42.81(10) . . ?
N3 Pb1 Pb2 98.86(13) . . ?
O2 Pb1 Pb2 40.21(9) . . ?
N1 Pb1 Pb2 98.19(12) . . ?
O2 Pb2 O3 72.74(15) . . ?
O2 Pb2 O1 76.21(14) . . ?
O3 Pb2 O1 66.27(14) . . ?
O2 Pb2 O2 67.03(17) . 3_566 ?
O3 Pb2 O2 81.74(14) . 3_566 ?
O1 Pb2 O2 137.00(14) . 3_566 ?
O2 Pb2 N2 67.39(16) . . ?
O3 Pb2 N2 129.88(16) . . ?
O1 Pb2 N2 75.60(15) . . ?
O2 Pb2 N2 108.13(15) 3_566 . ?
O2 Pb2 Pb1 46.98(10) . . ?
O3 Pb2 Pb1 40.33(10) . . ?
O1 Pb2 Pb1 40.32(10) . . ?
O2 Pb2 Pb1 96.81(10) 3_566 . ?
N2 Pb2 Pb1 89.63(12) . . ?
C2 O1 Pb1 124.9(4) . . ?
C2 O1 Pb2 124.2(4) . . ?
Pb1 O1 Pb2 95.87(15) . . ?
C19 N2 C11 119.1(6) . . ?
C19 N2 Pb2 125.8(4) . . ?
C11 N2 Pb2 112.9(4) . . ?
C25 O3 Pb1 118.9(4) . . ?
C25 O3 Pb2 118.1(4) . . ?
Pb1 O3 Pb2 96.86(15) . . ?
C9 N1 C1 119.0(6) . . ?
C9 N1 Pb1 129.0(5) . . ?
C1 N1 Pb1 111.9(4) . . ?
C4 C3 C2 122.0(6) . . ?
N2 C19 C18 120.2(6) . . ?
N2 C19 C20 119.0(6) . . ?
C18 C19 C20 120.8(6) . . ?
C5 C4 C3 120.7(6) . . ?
C17 C18 C19 121.3(7) . . ?
N1 C1 C2 117.2(6) . . ?
N1 C1 C6 121.7(6) . . ?
C2 C1 C6 121.0(6) . . ?
O1 C2 C3 121.7(6) . . ?
O1 C2 C1 121.1(6) . . ?
C3 C2 C1 117.2(6) . . ?
O2 C12 C13 121.5(6) . . ?
O2 C12 C11 119.4(6) . . ?
C13 C12 C11 119.1(6) . . ?
N2 C11 C16 123.0(6) . . ?
N2 C11 C12 117.2(6) . . ?
C16 C11 C12 119.7(6) . . ?
C5 C6 C7 124.2(7) . . ?
C5 C6 C1 118.9(6) . . ?
C7 C6 C1 116.9(6) . . ?
C29 N3 C26 120.9(6) . . ?
C29 N3 Pb1 125.3(5) . . ?
C26 N3 Pb1 113.8(4) . . ?
C4 C5 C6 119.9(6) . . ?
C12 C13 C14 120.8(6) . . ?
N1 C9 C8 122.0(6) . . ?
N1 C9 C10 117.9(6) . . ?
C8 C9 C10 120.1(6) . . ?
C18 C17 C16 120.0(7) . . ?
C11 C16 C15 120.0(6) . . ?
C11 C16 C17 116.5(7) . . ?
C15 C16 C17 123.5(7) . . ?
C14 C15 C16 119.4(7) . . ?
C15 C14 C13 120.9(7) . . ?
C28 C27 C21 119.8(7) . . ?
C27 C28 C29 120.3(7) . . ?
N3 C29 C28 120.4(7) . . ?
N3 C29 C30 117.5(6) . . ?
C28 C29 C30 122.0(6) . . ?
C23 C22 C21 119.4(7) . . ?
C8 C7 C6 120.5(7) . . ?
C22 C23 C24 121.0(7) . . ?
N3 C26 C21 120.9(6) . . ?
N3 C26 C25 119.0(6) . . ?
C21 C26 C25 120.1(6) . . ?
O3 C25 C24 122.8(6) . . ?
O3 C25 C26 119.0(6) . . ?
C24 C25 C26 118.2(6) . . ?
C25 C24 C23 121.7(6) . . ?
C27 C21 C22 122.8(7) . . ?
C27 C21 C26 117.6(7) . . ?
C22 C21 C26 119.6(6) . . ?
C12 O2 Pb2 120.7(4) . . ?
C12 O2 Pb2 111.1(3) . 3_566 ?
Pb2 O2 Pb2 112.97(17) . 3_566 ?
C12 O2 Pb1 97.3(3) . . ?
Pb2 O2 Pb1 92.80(14) . . ?
Pb2 O2 Pb1 120.44(16) 3_566 . ?
C7 C8 C9 119.8(6) . . ?
O5 Cl1 O6 109.7(3) . . ?
O5 Cl1 O4 109.6(3) . . ?
O6 Cl1 O4 110.2(3) . . ?
O5 Cl1 O7 108.9(3) . . ?
O6 Cl1 O7 109.6(3) . . ?
O4 Cl1 O7 108.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.248
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1055422'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H76 N22 O8 Pb'
_chemical_formula_weight         1872.98

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           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   15.6793(4)
_cell_length_b                   21.2137(5)
_cell_length_c                   26.0127(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1370(10)
_cell_angle_gamma                90.00
_cell_volume                     8542.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1135
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      15.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.6848
_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  'multiwire proportional'
_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            58197
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             19136
_reflns_number_gt                15134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0574P)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         19136
_refine_ls_number_parameters     1144
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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
C94 C 0.1259(2) 0.12375(18) 0.20334(13) 0.0436(8) Uani 1 1 d . . .
C2 C -0.3770(3) 0.5740(2) 0.1578(2) 0.0736(12) Uani 1 1 d . . .
C27 C -0.0111(4) 0.0969(2) 0.03086(18) 0.0813(15) Uani 1 1 d . . .
H27A H -0.0120 0.0656 0.0058 0.098 Uiso 1 1 calc R . .
C7 C -0.3075(3) 0.5583(2) 0.19413(19) 0.0778(13) Uani 1 1 d . . .
H7A H -0.3059 0.5708 0.2285 0.093 Uiso 1 1 calc R . .
C35 C -0.2496(4) 0.1807(3) 0.3929(2) 0.0845(15) Uani 1 1 d . . .
H35A H -0.2854 0.1558 0.3692 0.101 Uiso 1 1 calc R . .
C68 C 0.4736(3) 0.3817(2) 0.3906(2) 0.0849(15) Uani 1 1 d . . .
H68A H 0.4232 0.4038 0.3783 0.102 Uiso 1 1 calc R . .
C17 C -0.5114(3) 0.0836(3) 0.03157(18) 0.0827(15) Uani 1 1 d . . .
C33 C -0.2975(4) 0.1209(3) 0.4633(2) 0.1036(19) Uani 1 1 d . . .
C67 C 0.5496(3) 0.4144(3) 0.4056(2) 0.0928(17) Uani 1 1 d . . .
H67A H 0.5495 0.4582 0.4045 0.111 Uiso 1 1 calc R . .
C1 C -0.4498(4) 0.6088(3) 0.1727(3) 0.1047(19) Uani 1 1 d . . .
C65 C 0.7054(3) 0.4165(3) 0.4361(2) 0.1001(19) Uani 1 1 d . . .
C70 C 0.5453(3) 0.2872(3) 0.4132(3) 0.113(3) Uani 1 1 d . . .
H70A H 0.5452 0.2436 0.4172 0.136 Uiso 1 1 calc R . .
C71 C 0.6213(3) 0.3203(3) 0.4276(3) 0.129(3) Uani 1 1 d . . .
H71A H 0.6712 0.2986 0.4414 0.155 Uiso 1 1 calc R . .
C66 C 0.6247(3) 0.3831(3) 0.42208(18) 0.0721(13) Uani 1 1 d . . .
C93 C 0.0595(3) 0.0995(2) 0.22457(15) 0.0571(10) Uani 1 1 d . . .
H93A H 0.0346 0.1224 0.2488 0.069 Uiso 1 1 calc R . .
C24 C -0.1794(2) 0.1143(2) 0.15488(15) 0.0590(10) Uani 1 1 d . . .
H24A H -0.1919 0.1290 0.1882 0.071 Uiso 1 1 calc R . .
H24B H -0.1530 0.0730 0.1603 0.071 Uiso 1 1 calc R . .
C3 C -0.3794(3) 0.5553(2) 0.1068(2) 0.0774(14) Uani 1 1 d . . .
H3A H -0.4263 0.5658 0.0817 0.093 Uiso 1 1 calc R . .
C6 C -0.2398(3) 0.5242(2) 0.18052(16) 0.0629(11) Uani 1 1 d . . .
H6A H -0.1928 0.5140 0.2056 0.075 Uiso 1 1 calc R . .
C75 C 0.1930(3) 0.4058(2) 0.43738(16) 0.0647(11) Uani 1 1 d . . .
H75A H 0.1915 0.4191 0.4713 0.078 Uiso 1 1 calc R . .
C55 C 0.4924(3) 0.3752(3) 0.05703(18) 0.0753(13) Uani 1 1 d . . .
H55A H 0.4978 0.3560 0.0255 0.090 Uiso 1 1 calc R . .
C26 C -0.0727(3) 0.0967(2) 0.06262(16) 0.0721(13) Uani 1 1 d . . .
H26A H -0.1157 0.0662 0.0597 0.086 Uiso 1 1 calc R . .
C23 C -0.3750(3) 0.0407(2) 0.07431(18) 0.0740(13) Uani 1 1 d . . .
H23A H -0.3958 0.0005 0.0651 0.089 Uiso 1 1 calc R . .
C54 C 0.4146(3) 0.4017(2) 0.06403(17) 0.0710(13) Uani 1 1 d . . .
H54A H 0.3674 0.3996 0.0375 0.085 Uiso 1 1 calc R . .
C34 C -0.2468(3) 0.1713(2) 0.44539(19) 0.0688(12) Uani 1 1 d . . .
C36 C -0.1996(3) 0.2269(2) 0.37521(18) 0.0714(12) Uani 1 1 d . . .
H36A H -0.2017 0.2332 0.3396 0.086 Uiso 1 1 calc R . .
C47 C -0.0258(2) 0.28544(16) 0.30993(13) 0.0416(8) Uani 1 1 d . . .
C95 C 0.2298(2) 0.18019(16) 0.18072(12) 0.0387(7) Uani 1 1 d . . .
C45 C 0.1611(3) 0.19614(18) 0.35184(17) 0.0527(10) Uani 1 1 d . . .
H45A H 0.1879 0.1822 0.3245 0.063 Uiso 1 1 calc R . .
C13 C 0.1250(3) 0.4949(2) 0.20090(17) 0.0620(11) Uani 1 1 d . . .
H13A H 0.1704 0.4742 0.2215 0.074 Uiso 1 1 calc R . .
C41 C 0.0455(2) 0.24998(17) 0.38440(12) 0.0442(8) Uani 1 1 d . . .
C97 C 0.2917(2) 0.23215(17) 0.17576(13) 0.0413(7) Uani 1 1 d . . .
H97A H 0.3504 0.2167 0.1849 0.050 Uiso 1 1 calc R . .
H97B H 0.2840 0.2466 0.1400 0.050 Uiso 1 1 calc R . .
C46 C 0.0858(2) 0.23119(18) 0.34295(13) 0.0430(8) Uani 1 1 d . . .
C28 C 0.0532(3) 0.1431(2) 0.03527(16) 0.0724(13) Uani 1 1 d . . .
H28A H 0.0947 0.1412 0.0135 0.087 Uiso 1 1 calc R . .
C80 C 0.3229(2) 0.27464(18) 0.26299(13) 0.0441(8) Uani 1 1 d . . .
H80A H 0.3829 0.2869 0.2650 0.053 Uiso 1 1 calc R . .
H80B H 0.3211 0.2302 0.2714 0.053 Uiso 1 1 calc R . .
C85 C 0.3724(2) 0.08126(18) 0.14900(13) 0.0472(8) Uani 1 1 d . . .
C63 C 0.2380(2) 0.36480(16) 0.14370(12) 0.0420(7) Uani 1 1 d . . .
C15 C -0.0662(2) 0.40469(18) 0.17789(12) 0.0449(8) Uani 1 1 d . . .
C31 C -0.0851(2) 0.21122(16) 0.16183(14) 0.0440(8) Uani 1 1 d . . .
C64 C 0.3039(2) 0.34498(17) 0.18864(14) 0.0457(8) Uani 1 1 d . . .
H64A H 0.3594 0.3398 0.1773 0.055 Uiso 1 1 calc R . .
H64B H 0.3096 0.3773 0.2154 0.055 Uiso 1 1 calc R . .
C79 C 0.2825(2) 0.31195(17) 0.30163(13) 0.0409(7) Uani 1 1 d . . .
C77 C 0.1275(2) 0.40695(19) 0.34684(16) 0.0538(9) Uani 1 1 d . . .
H77A H 0.0840 0.4197 0.3203 0.065 Uiso 1 1 calc R . .
C29 C 0.0568(3) 0.1915(2) 0.07104(16) 0.0579(10) Uani 1 1 d . . .
H29A H 0.0991 0.2225 0.0736 0.070 Uiso 1 1 calc R . .
C73 C 0.2584(2) 0.35022(17) 0.37667(13) 0.0453(8) Uani 1 1 d . . .
C30 C -0.0062(2) 0.19121(19) 0.10287(14) 0.0478(9) Uani 1 1 d . . .
C9 C -0.0220(2) 0.49823(18) 0.15515(13) 0.0488(8) Uani 1 1 d . . .
C48 C -0.0899(2) 0.3212(2) 0.27188(13) 0.0478(8) Uani 1 1 d . . .
H48A H -0.1479 0.3126 0.2787 0.057 Uiso 1 1 calc R . .
H48B H -0.0793 0.3660 0.2762 0.057 Uiso 1 1 calc R . .
C62 C 0.1215(2) 0.37071(17) 0.08699(13) 0.0459(8) Uani 1 1 d . . .
C53 C 0.4068(2) 0.43111(18) 0.11006(15) 0.0516(9) Uani 1 1 d . . .
C14 C 0.0437(2) 0.46668(18) 0.18699(14) 0.0480(8) Uani 1 1 d . . .
C37 C -0.1464(2) 0.2639(2) 0.41041(14) 0.0508(9) Uani 1 1 d . . .
C32 C -0.1203(2) 0.23984(18) 0.20598(13) 0.0471(8) Uani 1 1 d . . .
H32A H -0.1826 0.2434 0.1972 0.057 Uiso 1 1 calc R . .
H32B H -0.1073 0.2129 0.2364 0.057 Uiso 1 1 calc R . .
C86 C 0.4487(2) 0.1143(2) 0.15031(15) 0.0571(10) Uani 1 1 d . . .
H86A H 0.4486 0.1524 0.1326 0.069 Uiso 1 1 calc R . .
C89 C 0.1646(2) 0.08808(17) 0.16735(14) 0.0444(8) Uani 1 1 d . . .
C78 C 0.1944(2) 0.36947(17) 0.33635(13) 0.0437(8) Uani 1 1 d . . .
C88 C 0.2895(2) 0.10766(18) 0.11892(13) 0.0465(8) Uani 1 1 d . . .
H88A H 0.3026 0.1443 0.0993 0.056 Uiso 1 1 calc R . .
H88B H 0.2628 0.0763 0.0944 0.056 Uiso 1 1 calc R . .
C39 C -0.1957(3) 0.2089(2) 0.4807(2) 0.0749(15) Uani 1 1 d . . .
H39A H -0.1953 0.2036 0.5162 0.090 Uiso 1 1 calc R . .
C57 C 0.1762(2) 0.41790(18) 0.07449(14) 0.0491(8) Uani 1 1 d . . .
C8 C -0.1724(2) 0.4648(2) 0.11200(14) 0.0541(9) Uani 1 1 d . . .
H8A H -0.1963 0.4232 0.1034 0.065 Uiso 1 1 calc R . .
H8B H -0.1578 0.4829 0.0803 0.065 Uiso 1 1 calc R . .
C69 C 0.4710(2) 0.3170(2) 0.39346(14) 0.0508(9) Uani 1 1 d . . .
C25 C -0.0679(2) 0.14437(18) 0.09933(13) 0.0497(9) Uani 1 1 d . . .
C10 C -0.0126(3) 0.5588(2) 0.13680(16) 0.0636(11) Uani 1 1 d . . .
H10A H -0.0574 0.5797 0.1159 0.076 Uiso 1 1 calc R . .
C5 C -0.2417(2) 0.50516(18) 0.12998(15) 0.0505(9) Uani 1 1 d . . .
C40 C -0.0895(3) 0.3127(2) 0.39095(15) 0.0521(9) Uani 1 1 d . . .
H40A H -0.1253 0.3421 0.3685 0.063 Uiso 1 1 calc R . .
H40B H -0.0593 0.3361 0.4204 0.063 Uiso 1 1 calc R . .
C16 C -0.1240(2) 0.34928(18) 0.18040(13) 0.0481(9) Uani 1 1 d . . .
H16A H -0.1778 0.3632 0.1906 0.058 Uiso 1 1 calc R . .
H16B H -0.1372 0.3301 0.1462 0.058 Uiso 1 1 calc R . .
C38 C -0.1449(3) 0.2547(2) 0.46296(15) 0.0653(11) Uani 1 1 d . . .
H38A H -0.1093 0.2796 0.4868 0.078 Uiso 1 1 calc R . .
C92 C 0.0299(2) 0.0405(2) 0.20958(17) 0.0617(11) Uani 1 1 d . . .
H92A H -0.0166 0.0237 0.2232 0.074 Uiso 1 1 calc R . .
C56 C 0.3227(2) 0.45912(18) 0.11903(17) 0.0583(10) Uani 1 1 d . . .
H56A H 0.3294 0.4757 0.1542 0.070 Uiso 1 1 calc R . .
H56B H 0.3084 0.4941 0.0952 0.070 Uiso 1 1 calc R . .
C74 C 0.2590(3) 0.3683(2) 0.42805(14) 0.0574(10) Uani 1 1 d . . .
H74A H 0.3023 0.3555 0.4546 0.069 Uiso 1 1 calc R . .
C19 C -0.3919(3) 0.1530(2) 0.06914(17) 0.0710(12) Uani 1 1 d . . .
H19A H -0.4241 0.1885 0.0573 0.085 Uiso 1 1 calc R . .
C83 C 0.4492(3) 0.0007(2) 0.20251(18) 0.0728(13) Uani 1 1 d . . .
H83A H 0.4494 -0.0375 0.2200 0.087 Uiso 1 1 calc R . .
C72 C 0.3886(2) 0.27874(19) 0.38073(15) 0.0521(9) Uani 1 1 d . . .
H72A H 0.3997 0.2430 0.3595 0.062 Uiso 1 1 calc R . .
H72B H 0.3735 0.2624 0.4129 0.062 Uiso 1 1 calc R . .
C61 C 0.0413(2) 0.36178(19) 0.05721(15) 0.0545(9) Uani 1 1 d . . .
H61A H 0.0042 0.3306 0.0656 0.065 Uiso 1 1 calc R . .
C43 C 0.1550(3) 0.2017(2) 0.44393(17) 0.0628(12) Uani 1 1 d . . .
H43A H 0.1801 0.1919 0.4778 0.075 Uiso 1 1 calc R . .
C42 C 0.0781(3) 0.2353(2) 0.43550(14) 0.0559(9) Uani 1 1 d . . .
H42A H 0.0499 0.2473 0.4628 0.067 Uiso 1 1 calc R . .
C22 C -0.2947(3) 0.0484(2) 0.10494(17) 0.0644(11) Uani 1 1 d . . .
H22A H -0.2619 0.0133 0.1168 0.077 Uiso 1 1 calc R . .
C84 C 0.3724(2) 0.0249(2) 0.17579(16) 0.0615(10) Uani 1 1 d . . .
H84A H 0.3210 0.0032 0.1759 0.074 Uiso 1 1 calc R . .
C90 C 0.1357(2) 0.02836(19) 0.15295(16) 0.0576(10) Uani 1 1 d . . .
H90A H 0.1613 0.0046 0.1295 0.069 Uiso 1 1 calc R . .
C59 C 0.0737(3) 0.4465(2) 0.00241(17) 0.0701(12) Uani 1 1 d . . .
H59A H 0.0566 0.4714 -0.0268 0.084 Uiso 1 1 calc R . .
C87 C 0.5254(2) 0.0913(2) 0.17779(16) 0.0628(11) Uani 1 1 d . . .
H87A H 0.5763 0.1141 0.1794 0.075 Uiso 1 1 calc R . .
C18 C -0.4240(3) 0.0936(2) 0.05747(15) 0.0647(11) Uani 1 1 d . . .
C21 C -0.2636(2) 0.10779(19) 0.11770(15) 0.0535(9) Uani 1 1 d . . .
C50 C 0.5621(2) 0.3771(2) 0.09650(17) 0.0611(10) Uani 1 1 d . . .
C76 C 0.1266(3) 0.4250(2) 0.39746(17) 0.0629(11) Uani 1 1 d . . .
H76A H 0.0819 0.4502 0.4054 0.075 Uiso 1 1 calc R . .
C49 C 0.6424(3) 0.3468(2) 0.09027(19) 0.0703(12) Uani 1 1 d . . .
C82 C 0.5248(3) 0.0333(2) 0.20302(17) 0.0652(11) Uani 1 1 d . . .
C44 C 0.1948(3) 0.1827(2) 0.40296(17) 0.0594(10) Uani 1 1 d . . .
H44A H 0.2460 0.1600 0.4100 0.071 Uiso 1 1 calc R . .
C58 C 0.1540(3) 0.4570(2) 0.03188(15) 0.0613(10) Uani 1 1 d . . .
H58A H 0.1909 0.4884 0.0235 0.074 Uiso 1 1 calc R . .
C12 C 0.1340(3) 0.5552(2) 0.18225(19) 0.0757(13) Uani 1 1 d . . .
H12A H 0.1868 0.5756 0.1908 0.091 Uiso 1 1 calc R . .
C52 C 0.4773(3) 0.4346(2) 0.14814(16) 0.0690(12) Uani 1 1 d . . .
H52A H 0.4731 0.4559 0.1789 0.083 Uiso 1 1 calc R . .
C4 C -0.3119(3) 0.5212(2) 0.09315(17) 0.0657(11) Uani 1 1 d . . .
H4A H -0.3136 0.5087 0.0587 0.079 Uiso 1 1 calc R . .
C91 C 0.0683(3) 0.0055(2) 0.17439(17) 0.0643(11) Uani 1 1 d . . .
H91A H 0.0473 -0.0347 0.1652 0.077 Uiso 1 1 calc R . .
C20 C -0.3112(3) 0.1592(2) 0.09864(17) 0.0689(12) Uani 1 1 d . . .
H20A H -0.2884 0.1993 0.1058 0.083 Uiso 1 1 calc R . .
C11 C 0.0676(3) 0.5861(2) 0.1515(2) 0.0770(13) Uani 1 1 d . . .
H11A H 0.0770 0.6268 0.1403 0.092 Uiso 1 1 calc R . .
C60 C 0.0178(3) 0.4004(2) 0.01467(16) 0.0664(12) Uani 1 1 d . . .
H60A H -0.0360 0.3954 -0.0059 0.080 Uiso 1 1 calc R . .
C81 C 0.6049(3) 0.0076(3) 0.2278(2) 0.0874(17) Uani 1 1 d . . .
C51 C 0.5553(3) 0.4069(3) 0.14190(17) 0.0734(13) Uani 1 1 d . . .
H51A H 0.6024 0.4088 0.1685 0.088 Uiso 1 1 calc R . .
N11 N 0.7065(3) 0.3231(2) 0.08638(17) 0.0841(12) Uani 1 1 d . . .
N20 N 0.27768(19) 0.28501(13) 0.21020(11) 0.0392(6) Uani 1 1 d . . .
N10 N -0.08291(19) 0.30243(13) 0.21797(12) 0.0429(7) Uani 1 1 d . . .
N16 N 0.21054(17) 0.34505(14) 0.28958(10) 0.0441(7) Uani 1 1 d . . .
N13 N 0.16243(17) 0.33787(14) 0.13051(11) 0.0449(7) Uani 1 1 d . . .
N19 N 0.16959(18) 0.18176(14) 0.21092(11) 0.0440(6) Uani 1 1 d . . .
N9 N 0.03972(17) 0.25383(14) 0.29677(10) 0.0438(7) Uani 1 1 d . . .
N6 N -0.01870(18) 0.23356(15) 0.14207(10) 0.0462(7) Uani 1 1 d . . .
N8 N -0.02647(19) 0.28477(14) 0.36217(11) 0.0440(7) Uani 1 1 d . . .
N3 N 0.01438(17) 0.40851(15) 0.20102(11) 0.0470(7) Uani 1 1 d . . .
N15 N 0.31493(18) 0.31366(15) 0.35337(11) 0.0436(7) Uani 1 1 d . . .
N4 N -0.5810(3) 0.0747(3) 0.0139(2) 0.1165(19) Uani 1 1 d . . .
N17 N 0.6679(3) -0.0141(3) 0.2458(2) 0.129(2) Uani 1 1 d . . .
N14 N 0.7682(3) 0.4431(3) 0.4467(2) 0.132(2) Uani 1 1 d . . .
N7 N -0.3377(5) 0.0807(3) 0.4762(3) 0.149(3) Uani 1 1 d . . .
N18 N 0.22942(16) 0.12540(13) 0.15391(10) 0.0416(6) Uani 1 1 d . . .
N1 N -0.5069(4) 0.6344(4) 0.1832(3) 0.162(3) Uani 1 1 d . . .
N2 N -0.09264(18) 0.45748(15) 0.14954(11) 0.0479(7) Uani 1 1 d . . .
N5 N -0.11767(18) 0.15713(14) 0.13731(11) 0.0483(7) Uani 1 1 d . . .
N12 N 0.25055(18) 0.41370(14) 0.11178(11) 0.0481(7) Uani 1 1 d . . .
Pb1 Pb 0.098193(7) 0.294858(6) 0.212427(4) 0.03726(6) Uani 1 1 d . . .
N21 N 0.6358(5) 0.7525(3) 0.4614(2) 0.1048(16) Uani 1 1 d . . .
O3 O 0.6245(4) 0.7708(3) 0.50289(19) 0.174(3) Uani 1 1 d . . .
O2 O 0.5782(4) 0.7379(3) 0.4257(3) 0.184(3) Uani 1 1 d . . .
O1 O 0.7060(4) 0.7585(4) 0.44741(18) 0.163(2) Uani 1 1 d . . .
N22 N 0.6885(5) 0.3581(5) 0.2666(4) 0.205(4) Uani 1 1 d DU . .
O6 O 0.6048(6) 0.3567(5) 0.2660(3) 0.256(4) Uani 1 1 d DU . .
O4 O 0.7256(5) 0.3870(4) 0.2948(5) 0.267(4) Uani 1 1 d DU . .
O5 O 0.6990(4) 0.3103(4) 0.2427(3) 0.186(3) Uani 1 1 d DU . .
O8 O 0.3184(4) 0.6791(4) 0.2431(2) 0.198(3) Uani 1 1 d . . .
H8C H 0.3367 0.6813 0.2135 0.297 Uiso 1 1 d R . .
H8D H 0.2791 0.7016 0.2454 0.297 Uiso 1 1 d R . .
O7 O 0.4962(5) 0.7651(4) 0.3051(4) 0.256(4) Uani 1 1 d . . .
H7C H 0.4441 0.7649 0.3063 0.383 Uiso 1 1 d R . .
H7D H 0.5092 0.7658 0.2758 0.383 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
C94 C93 1.356(6) . ?
C94 N19 1.407(5) . ?
C94 C89 1.414(5) . ?
C2 C3 1.381(6) . ?
C2 C7 1.365(6) . ?
C2 C1 1.462(7) . ?
C27 C26 1.368(7) . ?
C27 C28 1.397(7) . ?
C7 C6 1.377(6) . ?
C35 C34 1.374(6) . ?
C35 C36 1.379(7) . ?
C68 C69 1.374(6) . ?
C68 C67 1.381(6) . ?
C17 N4 1.131(6) . ?
C17 C18 1.442(6) . ?
C33 N7 1.142(7) . ?
C33 C34 1.452(7) . ?
C67 C66 1.359(6) . ?
C1 N1 1.119(7) . ?
C65 N14 1.130(6) . ?
C65 C66 1.446(6) . ?
C70 C69 1.353(6) . ?
C70 C71 1.383(8) . ?
C71 C66 1.341(8) . ?
C93 C92 1.369(6) . ?
C24 N5 1.453(5) . ?
C24 C21 1.514(5) . ?
C3 C4 1.374(6) . ?
C6 C5 1.371(5) . ?
C75 C74 1.356(6) . ?
C75 C76 1.409(6) . ?
C55 C54 1.382(6) . ?
C55 C50 1.375(5) . ?
C26 C25 1.384(5) . ?
C23 C18 1.390(6) . ?
C23 C22 1.389(5) . ?
C54 C53 1.373(6) . ?
C34 C39 1.375(7) . ?
C36 C37 1.381(6) . ?
C47 N9 1.316(4) . ?
C47 N8 1.361(4) . ?
C47 C48 1.500(5) . ?
C95 N19 1.321(4) . ?
C95 N18 1.355(4) . ?
C95 C97 1.488(5) . ?
C45 C46 1.383(5) . ?
C45 C44 1.380(6) . ?
C13 C12 1.383(6) . ?
C13 C14 1.403(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.391(5) . ?
C41 N8 1.395(4) . ?
C97 N20 1.473(4) . ?
C46 N9 1.386(4) . ?
C28 C29 1.380(6) . ?
C80 N20 1.458(4) . ?
C80 C79 1.497(5) . ?
C85 C86 1.382(5) . ?
C85 C84 1.384(5) . ?
C85 C88 1.514(4) . ?
C63 N13 1.311(4) . ?
C63 N12 1.363(4) . ?
C63 C64 1.492(4) . ?
C15 N3 1.312(4) . ?
C15 N2 1.369(4) . ?
C15 C16 1.492(5) . ?
C31 N6 1.320(4) . ?
C31 N5 1.372(4) . ?
C31 C32 1.482(5) . ?
C64 N20 1.475(4) . ?
C79 N16 1.323(4) . ?
C79 N15 1.362(4) . ?
C77 C78 1.378(5) . ?
C77 C76 1.374(5) . ?
C29 C30 1.386(6) . ?
C73 N15 1.387(5) . ?
C73 C78 1.393(5) . ?
C73 C74 1.389(5) . ?
C30 C25 1.380(5) . ?
C30 N6 1.396(5) . ?
C9 C10 1.387(5) . ?
C9 C14 1.386(5) . ?
C9 N2 1.394(4) . ?
C48 N10 1.478(5) . ?
C62 C61 1.381(5) . ?
C62 C57 1.389(5) . ?
C62 N13 1.395(4) . ?
C53 C52 1.364(5) . ?
C53 C56 1.498(5) . ?
C14 N3 1.386(5) . ?
C37 C38 1.377(5) . ?
C37 C40 1.506(6) . ?
C32 N10 1.465(4) . ?
C86 C87 1.386(5) . ?
C89 C90 1.377(5) . ?
C89 N18 1.376(4) . ?
C78 N16 1.382(4) . ?
C88 N18 1.460(4) . ?
C39 C38 1.382(6) . ?
C57 N12 1.396(4) . ?
C57 C58 1.383(5) . ?
C8 N2 1.468(4) . ?
C8 C5 1.515(5) . ?
C69 C72 1.517(5) . ?
C25 N5 1.379(5) . ?
C10 C11 1.382(6) . ?
C5 C4 1.382(5) . ?
C40 N8 1.457(5) . ?
C16 N10 1.469(4) . ?
C92 C91 1.388(6) . ?
C56 N12 1.475(4) . ?
C19 C20 1.378(5) . ?
C19 C18 1.374(6) . ?
C83 C82 1.370(6) . ?
C83 C84 1.390(5) . ?
C72 N15 1.459(4) . ?
C61 C60 1.379(5) . ?
C43 C44 1.378(6) . ?
C43 C42 1.386(6) . ?
C22 C21 1.372(6) . ?
C90 C91 1.361(6) . ?
C59 C60 1.384(6) . ?
C59 C58 1.385(6) . ?
C87 C82 1.395(6) . ?
C21 C20 1.369(6) . ?
C50 C51 1.359(6) . ?
C50 C49 1.446(6) . ?
C49 N11 1.141(5) . ?
C82 C81 1.427(5) . ?
C12 C11 1.373(6) . ?
C52 C51 1.388(6) . ?
C81 N17 1.123(5) . ?
N16 Pb1 2.672(3) . ?
N13 Pb1 2.659(3) . ?
N19 Pb1 2.650(3) . ?
N9 Pb1 2.655(3) . ?
N6 Pb1 2.708(3) . ?
N3 Pb1 2.739(3) . ?
N21 O3 1.186(6) . ?
N21 O2 1.229(7) . ?
N21 O1 1.219(7) . ?
N22 O4 1.057(9) . ?
N22 O5 1.215(9) . ?
N22 O6 1.311(10) . ?

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
C93 C94 N19 131.6(4) . . ?
C93 C94 C89 120.3(4) . . ?
N19 C94 C89 108.1(3) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 119.8(5) . . ?
C7 C2 C1 120.7(5) . . ?
C26 C27 C28 121.5(4) . . ?
C6 C7 C2 120.9(4) . . ?
C34 C35 C36 120.3(5) . . ?
C69 C68 C67 121.1(4) . . ?
N4 C17 C18 176.0(6) . . ?
N7 C33 C34 178.3(7) . . ?
C66 C67 C68 120.6(5) . . ?
N1 C1 C2 178.2(9) . . ?
N14 C65 C66 179.4(7) . . ?
C69 C70 C71 121.2(5) . . ?
C66 C71 C70 121.5(5) . . ?
C71 C66 C67 118.1(4) . . ?
C71 C66 C65 120.6(5) . . ?
C67 C66 C65 121.3(5) . . ?
C94 C93 C92 118.6(4) . . ?
N5 C24 C21 114.4(3) . . ?
C2 C3 C4 119.7(4) . . ?
C5 C6 C7 120.1(4) . . ?
C74 C75 C76 122.2(4) . . ?
C54 C55 C50 120.2(4) . . ?
C25 C26 C27 116.7(5) . . ?
C18 C23 C22 119.4(4) . . ?
C53 C54 C55 120.2(4) . . ?
C39 C34 C35 120.2(4) . . ?
C39 C34 C33 120.2(5) . . ?
C35 C34 C33 119.6(5) . . ?
C37 C36 C35 119.9(4) . . ?
N9 C47 N8 112.6(3) . . ?
N9 C47 C48 123.7(3) . . ?
N8 C47 C48 123.6(3) . . ?
N19 C95 N18 112.5(3) . . ?
N19 C95 C97 124.8(3) . . ?
N18 C95 C97 122.7(3) . . ?
C46 C45 C44 117.2(4) . . ?
C12 C13 C14 116.3(4) . . ?
C42 C41 C46 122.5(3) . . ?
C42 C41 N8 132.0(3) . . ?
C46 C41 N8 105.5(3) . . ?
N20 C97 C95 110.4(3) . . ?
N9 C46 C45 130.2(3) . . ?
N9 C46 C41 109.5(3) . . ?
C45 C46 C41 120.3(3) . . ?
C27 C28 C29 121.9(4) . . ?
N20 C80 C79 111.0(3) . . ?
C86 C85 C84 119.7(3) . . ?
C86 C85 C88 119.6(3) . . ?
C84 C85 C88 120.8(3) . . ?
N13 C63 N12 112.6(3) . . ?
N13 C63 C64 124.5(3) . . ?
N12 C63 C64 122.9(3) . . ?
N3 C15 N2 112.6(3) . . ?
N3 C15 C16 125.2(3) . . ?
N2 C15 C16 122.3(3) . . ?
N6 C31 N5 112.2(3) . . ?
N6 C31 C32 124.7(3) . . ?
N5 C31 C32 123.1(3) . . ?
N20 C64 C63 109.9(3) . . ?
N16 C79 N15 113.0(3) . . ?
N16 C79 C80 123.9(3) . . ?
N15 C79 C80 123.1(3) . . ?
C78 C77 C76 118.3(4) . . ?
C30 C29 C28 116.3(4) . . ?
N15 C73 C78 105.6(3) . . ?
N15 C73 C74 132.0(3) . . ?
C78 C73 C74 122.5(4) . . ?
C25 C30 C29 121.4(4) . . ?
C25 C30 N6 109.5(3) . . ?
C29 C30 N6 129.0(4) . . ?
C10 C9 C14 122.9(4) . . ?
C10 C9 N2 131.7(3) . . ?
C14 C9 N2 105.4(3) . . ?
N10 C48 C47 110.3(3) . . ?
C61 C62 C57 120.5(3) . . ?
C61 C62 N13 130.3(3) . . ?
C57 C62 N13 109.2(3) . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 C56 121.2(3) . . ?
C52 C53 C56 119.8(4) . . ?
N3 C14 C9 110.0(3) . . ?
N3 C14 C13 129.6(3) . . ?
C9 C14 C13 120.4(4) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 C40 120.9(4) . . ?
C36 C37 C40 119.7(4) . . ?
N10 C32 C31 110.5(3) . . ?
C85 C86 C87 120.7(4) . . ?
C90 C89 N18 133.2(4) . . ?
C90 C89 C94 121.0(4) . . ?
N18 C89 C94 105.8(3) . . ?
C77 C78 N16 129.9(3) . . ?
C77 C78 C73 120.0(3) . . ?
N16 C78 C73 110.0(3) . . ?
N18 C88 C85 111.1(3) . . ?
C34 C39 C38 119.4(4) . . ?
C62 C57 N12 105.6(3) . . ?
C62 C57 C58 122.3(4) . . ?
N12 C57 C58 132.1(4) . . ?
N2 C8 C5 115.5(3) . . ?
C70 C69 C68 117.2(4) . . ?
C70 C69 C72 118.9(4) . . ?
C68 C69 C72 123.6(4) . . ?
C30 C25 N5 106.3(3) . . ?
C30 C25 C26 122.2(4) . . ?
N5 C25 C26 131.5(4) . . ?
C9 C10 C11 115.7(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C8 117.2(4) . . ?
C6 C5 C8 123.7(3) . . ?
N8 C40 C37 112.3(3) . . ?
N10 C16 C15 110.9(3) . . ?
C37 C38 C39 120.7(4) . . ?
C91 C92 C93 120.9(4) . . ?
N12 C56 C53 113.4(3) . . ?
C75 C74 C73 116.5(4) . . ?
C20 C19 C18 118.8(4) . . ?
C82 C83 C84 119.8(4) . . ?
N15 C72 C69 114.5(3) . . ?
C62 C61 C60 118.2(4) . . ?
C44 C43 C42 121.1(4) . . ?
C41 C42 C43 116.6(4) . . ?
C21 C22 C23 120.1(4) . . ?
C83 C84 C85 120.1(4) . . ?
C89 C90 C91 117.4(4) . . ?
C60 C59 C58 122.7(4) . . ?
C86 C87 C82 118.9(4) . . ?
C19 C18 C23 120.4(4) . . ?
C19 C18 C17 121.6(4) . . ?
C23 C18 C17 117.8(4) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 C24 118.6(4) . . ?
C20 C21 C24 121.9(4) . . ?
C51 C50 C55 120.0(4) . . ?
C51 C50 C49 119.6(4) . . ?
C55 C50 C49 120.4(4) . . ?
C77 C76 C75 120.5(4) . . ?
N11 C49 C50 178.6(5) . . ?
C83 C82 C87 120.7(4) . . ?
C83 C82 C81 120.6(4) . . ?
C87 C82 C81 118.7(4) . . ?
C43 C44 C45 122.2(4) . . ?
C57 C58 C59 116.0(4) . . ?
C13 C12 C11 122.4(4) . . ?
C53 C52 C51 121.3(4) . . ?
C5 C4 C3 120.8(4) . . ?
C92 C91 C90 121.7(4) . . ?
C21 C20 C19 121.7(4) . . ?
C10 C11 C12 122.2(4) . . ?
C61 C60 C59 120.4(4) . . ?
N17 C81 C82 177.6(8) . . ?
C50 C51 C52 119.4(4) . . ?
C80 N20 C64 111.4(3) . . ?
C80 N20 C97 111.1(3) . . ?
C64 N20 C97 110.4(3) . . ?
C16 N10 C32 110.7(3) . . ?
C16 N10 C48 111.0(3) . . ?
C32 N10 C48 111.0(3) . . ?
C79 N16 C78 105.0(3) . . ?
C79 N16 Pb1 113.7(2) . . ?
C78 N16 Pb1 128.3(2) . . ?
C63 N13 C62 105.9(3) . . ?
C63 N13 Pb1 112.4(2) . . ?
C62 N13 Pb1 129.6(2) . . ?
C95 N19 C94 105.8(3) . . ?
C95 N19 Pb1 112.0(2) . . ?
C94 N19 Pb1 126.6(2) . . ?
C47 N9 C46 105.8(3) . . ?
C47 N9 Pb1 115.7(2) . . ?
C46 N9 Pb1 129.0(2) . . ?
C31 N6 C30 105.3(3) . . ?
C31 N6 Pb1 113.6(2) . . ?
C30 N6 Pb1 130.1(2) . . ?
C47 N8 C41 106.6(3) . . ?
C47 N8 C40 128.5(3) . . ?
C41 N8 C40 124.9(3) . . ?
C15 N3 C14 105.6(3) . . ?
C15 N3 Pb1 113.9(2) . . ?
C14 N3 Pb1 129.7(2) . . ?
C79 N15 C73 106.4(3) . . ?
C79 N15 C72 127.7(3) . . ?
C73 N15 C72 125.6(3) . . ?
C95 N18 C89 107.8(3) . . ?
C95 N18 C88 126.3(3) . . ?
C89 N18 C88 125.9(3) . . ?
C15 N2 C9 106.4(3) . . ?
C15 N2 C8 126.7(3) . . ?
C9 N2 C8 125.7(3) . . ?
C31 N5 C25 106.6(3) . . ?
C31 N5 C24 126.5(3) . . ?
C25 N5 C24 125.7(3) . . ?
C63 N12 C57 106.6(3) . . ?
C63 N12 C56 127.0(3) . . ?
C57 N12 C56 125.9(3) . . ?
N19 Pb1 N9 85.27(9) . . ?
N19 Pb1 N13 94.83(9) . . ?
N9 Pb1 N13 177.63(8) . . ?
N19 Pb1 N16 98.17(9) . . ?
N9 Pb1 N16 77.47(9) . . ?
N13 Pb1 N16 100.18(9) . . ?
N19 Pb1 N6 78.32(9) . . ?
N9 Pb1 N6 96.64(9) . . ?
N13 Pb1 N6 85.70(9) . . ?
N16 Pb1 N6 173.45(9) . . ?
N19 Pb1 N3 172.56(8) . . ?
N9 Pb1 N3 98.94(9) . . ?
N13 Pb1 N3 81.22(9) . . ?
N16 Pb1 N3 88.76(9) . . ?
N6 Pb1 N3 95.04(9) . . ?
O3 N21 O2 124.9(8) . . ?
O3 N21 O1 120.7(7) . . ?
O2 N21 O1 113.0(6) . . ?
O4 N22 O5 137.4(10) . . ?
O4 N22 O6 117.4(10) . . ?
O5 N22 O6 101.0(9) . . ?

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
C3 C2 C7 C6 0.0(8) . . . . ?
C1 C2 C7 C6 178.4(5) . . . . ?
C69 C68 C67 C66 2.2(9) . . . . ?
C3 C2 C1 N1 40(26) . . . . ?
C7 C2 C1 N1 -139(26) . . . . ?
C69 C70 C71 C66 -0.6(13) . . . . ?
C70 C71 C66 C67 4.9(12) . . . . ?
C70 C71 C66 C65 -178.4(7) . . . . ?
C68 C67 C66 C71 -5.7(9) . . . . ?
C68 C67 C66 C65 177.7(5) . . . . ?
N14 C65 C66 C71 147(100) . . . . ?
N14 C65 C66 C67 -37(100) . . . . ?
N19 C94 C93 C92 -179.8(3) . . . . ?
C89 C94 C93 C92 -1.3(5) . . . . ?
C7 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
C2 C7 C6 C5 -0.3(7) . . . . ?
C28 C27 C26 C25 -0.2(7) . . . . ?
C50 C55 C54 C53 1.2(8) . . . . ?
C36 C35 C34 C39 1.6(8) . . . . ?
C36 C35 C34 C33 -177.7(5) . . . . ?
N7 C33 C34 C39 -168(27) . . . . ?
N7 C33 C34 C35 12(27) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
N19 C95 C97 N20 1.3(4) . . . . ?
N18 C95 C97 N20 -178.9(3) . . . . ?
C44 C45 C46 N9 177.0(4) . . . . ?
C44 C45 C46 C41 -1.8(6) . . . . ?
C42 C41 C46 N9 -178.7(3) . . . . ?
N8 C41 C46 N9 0.0(4) . . . . ?
C42 C41 C46 C45 0.4(6) . . . . ?
N8 C41 C46 C45 179.0(3) . . . . ?
C26 C27 C28 C29 -1.3(7) . . . . ?
N13 C63 C64 N20 9.3(5) . . . . ?
N12 C63 C64 N20 -170.8(3) . . . . ?
N20 C80 C79 N16 5.9(5) . . . . ?
N20 C80 C79 N15 -176.2(3) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 C25 1.1(6) . . . . ?
C28 C29 C30 N6 -179.9(4) . . . . ?
N9 C47 C48 N10 14.7(5) . . . . ?
N8 C47 C48 N10 -168.7(3) . . . . ?
C55 C54 C53 C52 1.1(7) . . . . ?
C55 C54 C53 C56 -178.8(4) . . . . ?
C10 C9 C14 N3 177.2(4) . . . . ?
N2 C9 C14 N3 -0.5(4) . . . . ?
C10 C9 C14 C13 -2.0(6) . . . . ?
N2 C9 C14 C13 -179.7(3) . . . . ?
C12 C13 C14 N3 -177.4(4) . . . . ?
C12 C13 C14 C9 1.5(6) . . . . ?
C35 C36 C37 C38 -1.0(7) . . . . ?
C35 C36 C37 C40 177.8(5) . . . . ?
N6 C31 C32 N10 11.1(5) . . . . ?
N5 C31 C32 N10 -170.1(3) . . . . ?
C84 C85 C86 C87 0.6(6) . . . . ?
C88 C85 C86 C87 179.7(4) . . . . ?
C93 C94 C89 C90 0.3(5) . . . . ?
N19 C94 C89 C90 179.1(3) . . . . ?
C93 C94 C89 N18 -179.4(3) . . . . ?
N19 C94 C89 N18 -0.6(3) . . . . ?
C76 C77 C78 N16 -180.0(4) . . . . ?
C76 C77 C78 C73 0.8(6) . . . . ?
N15 C73 C78 C77 179.9(3) . . . . ?
C74 C73 C78 C77 -1.2(6) . . . . ?
N15 C73 C78 N16 0.5(4) . . . . ?
C74 C73 C78 N16 179.4(3) . . . . ?
C86 C85 C88 N18 -113.1(4) . . . . ?
C84 C85 C88 N18 66.0(4) . . . . ?
C35 C34 C39 C38 -2.3(8) . . . . ?
C33 C34 C39 C38 177.0(5) . . . . ?
C61 C62 C57 N12 -179.8(3) . . . . ?
N13 C62 C57 N12 -0.9(4) . . . . ?
C61 C62 C57 C58 -1.1(6) . . . . ?
N13 C62 C57 C58 177.8(4) . . . . ?
C71 C70 C69 C68 -3.0(10) . . . . ?
C71 C70 C69 C72 -177.2(7) . . . . ?
C67 C68 C69 C70 2.2(9) . . . . ?
C67 C68 C69 C72 176.1(5) . . . . ?
C29 C30 C25 N5 177.9(3) . . . . ?
N6 C30 C25 N5 -1.3(4) . . . . ?
C29 C30 C25 C26 -2.7(6) . . . . ?
N6 C30 C25 C26 178.1(3) . . . . ?
C27 C26 C25 C30 2.2(6) . . . . ?
C27 C26 C25 N5 -178.6(4) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
N2 C9 C10 C11 178.1(4) . . . . ?
C7 C6 C5 C4 0.5(7) . . . . ?
C7 C6 C5 C8 -176.8(4) . . . . ?
N2 C8 C5 C4 170.2(4) . . . . ?
N2 C8 C5 C6 -12.4(6) . . . . ?
C38 C37 C40 N8 116.3(4) . . . . ?
C36 C37 C40 N8 -62.5(5) . . . . ?
N3 C15 C16 N10 7.6(5) . . . . ?
N2 C15 C16 N10 -173.6(3) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C40 C37 C38 C39 -178.5(4) . . . . ?
C34 C39 C38 C37 1.4(7) . . . . ?
C94 C93 C92 C91 1.6(6) . . . . ?
C54 C53 C56 N12 55.7(5) . . . . ?
C52 C53 C56 N12 -124.2(4) . . . . ?
C76 C75 C74 C73 0.6(6) . . . . ?
N15 C73 C74 C75 179.1(4) . . . . ?
C78 C73 C74 C75 0.5(6) . . . . ?
C70 C69 C72 N15 -172.3(5) . . . . ?
C68 C69 C72 N15 13.9(6) . . . . ?
C57 C62 C61 C60 0.7(6) . . . . ?
N13 C62 C61 C60 -177.9(4) . . . . ?
C46 C41 C42 C43 1.5(6) . . . . ?
N8 C41 C42 C43 -176.8(4) . . . . ?
C44 C43 C42 C41 -1.9(6) . . . . ?
C18 C23 C22 C21 -1.1(7) . . . . ?
C82 C83 C84 C85 1.1(7) . . . . ?
C86 C85 C84 C83 -2.0(6) . . . . ?
C88 C85 C84 C83 178.9(4) . . . . ?
N18 C89 C90 C91 -179.9(4) . . . . ?
C94 C89 C90 C91 0.5(5) . . . . ?
C85 C86 C87 C82 1.7(6) . . . . ?
C20 C19 C18 C23 -1.3(7) . . . . ?
C20 C19 C18 C17 173.3(4) . . . . ?
C22 C23 C18 C19 2.8(7) . . . . ?
C22 C23 C18 C17 -172.1(4) . . . . ?
N4 C17 C18 C19 -107(9) . . . . ?
N4 C17 C18 C23 68(9) . . . . ?
C23 C22 C21 C20 -2.1(7) . . . . ?
C23 C22 C21 C24 174.9(4) . . . . ?
N5 C24 C21 C22 131.4(4) . . . . ?
N5 C24 C21 C20 -51.8(6) . . . . ?
C54 C55 C50 C51 -2.2(7) . . . . ?
C54 C55 C50 C49 177.1(5) . . . . ?
C78 C77 C76 C75 0.3(6) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C51 C50 C49 N11 8(24) . . . . ?
C55 C50 C49 N11 -171(100) . . . . ?
C84 C83 C82 C87 1.2(7) . . . . ?
C84 C83 C82 C81 -176.5(5) . . . . ?
C86 C87 C82 C83 -2.6(7) . . . . ?
C86 C87 C82 C81 175.1(5) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C46 C45 C44 C43 1.4(6) . . . . ?
C62 C57 C58 C59 0.3(6) . . . . ?
N12 C57 C58 C59 178.7(4) . . . . ?
C60 C59 C58 C57 0.7(7) . . . . ?
C14 C13 C12 C11 -0.3(7) . . . . ?
C54 C53 C52 C51 -2.5(7) . . . . ?
C56 C53 C52 C51 177.4(4) . . . . ?
C6 C5 C4 C3 -0.4(7) . . . . ?
C8 C5 C4 C3 177.1(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C93 C92 C91 C90 -0.8(6) . . . . ?
C89 C90 C91 C92 -0.3(6) . . . . ?
C22 C21 C20 C19 3.6(7) . . . . ?
C24 C21 C20 C19 -173.2(4) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C13 C12 C11 C10 -0.6(8) . . . . ?
C62 C61 C60 C59 0.3(6) . . . . ?
C58 C59 C60 C61 -1.0(7) . . . . ?
C83 C82 C81 N17 75(15) . . . . ?
C87 C82 C81 N17 -103(15) . . . . ?
C55 C50 C51 C52 0.9(7) . . . . ?
C49 C50 C51 C52 -178.4(4) . . . . ?
C53 C52 C51 C50 1.5(7) . . . . ?
C79 C80 N20 C64 79.5(4) . . . . ?
C79 C80 N20 C97 -157.0(3) . . . . ?
C63 C64 N20 C80 -161.1(3) . . . . ?
C63 C64 N20 C97 74.9(3) . . . . ?
C95 C97 N20 C80 83.9(3) . . . . ?
C95 C97 N20 C64 -152.0(3) . . . . ?
C15 C16 N10 C32 -156.9(3) . . . . ?
C15 C16 N10 C48 79.4(4) . . . . ?
C31 C32 N10 C16 77.9(4) . . . . ?
C31 C32 N10 C48 -158.4(3) . . . . ?
C47 C48 N10 C16 -162.2(3) . . . . ?
C47 C48 N10 C32 74.3(4) . . . . ?
N15 C79 N16 C78 -0.6(4) . . . . ?
C80 C79 N16 C78 177.5(3) . . . . ?
N15 C79 N16 Pb1 -145.4(2) . . . . ?
C80 C79 N16 Pb1 32.6(4) . . . . ?
C77 C78 N16 C79 -179.3(4) . . . . ?
C73 C78 N16 C79 0.0(4) . . . . ?
C77 C78 N16 Pb1 -41.4(5) . . . . ?
C73 C78 N16 Pb1 137.9(3) . . . . ?
N12 C63 N13 C62 0.0(4) . . . . ?
C64 C63 N13 C62 179.8(3) . . . . ?
N12 C63 N13 Pb1 -146.7(2) . . . . ?
C64 C63 N13 Pb1 33.2(4) . . . . ?
C61 C62 N13 C63 179.4(4) . . . . ?
C57 C62 N13 C63 0.6(4) . . . . ?
C61 C62 N13 Pb1 -42.0(6) . . . . ?
C57 C62 N13 Pb1 139.3(3) . . . . ?
N18 C95 N19 C94 -0.3(4) . . . . ?
C97 C95 N19 C94 179.5(3) . . . . ?
N18 C95 N19 Pb1 -141.8(2) . . . . ?
C97 C95 N19 Pb1 37.9(4) . . . . ?
C93 C94 N19 C95 179.2(4) . . . . ?
C89 C94 N19 C95 0.5(3) . . . . ?
C93 C94 N19 Pb1 -46.7(5) . . . . ?
C89 C94 N19 Pb1 134.6(2) . . . . ?
N8 C47 N9 C46 -0.5(4) . . . . ?
C48 C47 N9 C46 176.4(3) . . . . ?
N8 C47 N9 Pb1 -150.0(2) . . . . ?
C48 C47 N9 Pb1 26.9(4) . . . . ?
C45 C46 N9 C47 -178.6(4) . . . . ?
C41 C46 N9 C47 0.3(4) . . . . ?
C45 C46 N9 Pb1 -34.7(5) . . . . ?
C41 C46 N9 Pb1 144.3(2) . . . . ?
N5 C31 N6 C30 -0.9(4) . . . . ?
C32 C31 N6 C30 178.0(3) . . . . ?
N5 C31 N6 Pb1 -149.0(2) . . . . ?
C32 C31 N6 Pb1 30.0(4) . . . . ?
C25 C30 N6 C31 1.3(4) . . . . ?
C29 C30 N6 C31 -177.7(4) . . . . ?
C25 C30 N6 Pb1 142.0(3) . . . . ?
C29 C30 N6 Pb1 -37.1(6) . . . . ?
N9 C47 N8 C41 0.5(4) . . . . ?
C48 C47 N8 C41 -176.4(3) . . . . ?
N9 C47 N8 C40 -178.0(3) . . . . ?
C48 C47 N8 C40 5.0(6) . . . . ?
C42 C41 N8 C47 178.2(4) . . . . ?
C46 C41 N8 C47 -0.3(4) . . . . ?
C42 C41 N8 C40 -3.2(6) . . . . ?
C46 C41 N8 C40 178.3(3) . . . . ?
C37 C40 N8 C47 106.5(4) . . . . ?
C37 C40 N8 C41 -71.8(4) . . . . ?
N2 C15 N3 C14 -0.6(4) . . . . ?
C16 C15 N3 C14 178.2(3) . . . . ?
N2 C15 N3 Pb1 -148.8(2) . . . . ?
C16 C15 N3 Pb1 30.0(4) . . . . ?
C9 C14 N3 C15 0.7(4) . . . . ?
C13 C14 N3 C15 179.8(4) . . . . ?
C9 C14 N3 Pb1 141.9(3) . . . . ?
C13 C14 N3 Pb1 -39.0(5) . . . . ?
N16 C79 N15 C73 0.9(4) . . . . ?
C80 C79 N15 C73 -177.2(3) . . . . ?
N16 C79 N15 C72 174.5(3) . . . . ?
C80 C79 N15 C72 -3.6(6) . . . . ?
C78 C73 N15 C79 -0.8(4) . . . . ?
C74 C73 N15 C79 -179.6(4) . . . . ?
C78 C73 N15 C72 -174.6(3) . . . . ?
C74 C73 N15 C72 6.6(6) . . . . ?
C69 C72 N15 C79 101.8(4) . . . . ?
C69 C72 N15 C73 -85.7(4) . . . . ?
N19 C95 N18 C89 -0.1(4) . . . . ?
C97 C95 N18 C89 -179.9(3) . . . . ?
N19 C95 N18 C88 -177.4(3) . . . . ?
C97 C95 N18 C88 2.8(5) . . . . ?
C90 C89 N18 C95 -179.2(4) . . . . ?
C94 C89 N18 C95 0.4(3) . . . . ?
C90 C89 N18 C88 -1.9(6) . . . . ?
C94 C89 N18 C88 177.7(3) . . . . ?
C85 C88 N18 C95 82.8(4) . . . . ?
C85 C88 N18 C89 -94.0(4) . . . . ?
N3 C15 N2 C9 0.3(4) . . . . ?
C16 C15 N2 C9 -178.6(3) . . . . ?
N3 C15 N2 C8 168.6(3) . . . . ?
C16 C15 N2 C8 -10.3(5) . . . . ?
C10 C9 N2 C15 -177.3(4) . . . . ?
C14 C9 N2 C15 0.1(4) . . . . ?
C10 C9 N2 C8 14.3(6) . . . . ?
C14 C9 N2 C8 -168.3(3) . . . . ?
C5 C8 N2 C15 106.8(4) . . . . ?
C5 C8 N2 C9 -87.1(4) . . . . ?
N6 C31 N5 C25 0.2(4) . . . . ?
C32 C31 N5 C25 -178.8(3) . . . . ?
N6 C31 N5 C24 168.0(3) . . . . ?
C32 C31 N5 C24 -11.0(5) . . . . ?
C30 C25 N5 C31 0.7(4) . . . . ?
C26 C25 N5 C31 -178.6(4) . . . . ?
C30 C25 N5 C24 -167.3(3) . . . . ?
C26 C25 N5 C24 13.5(6) . . . . ?
C21 C24 N5 C31 118.6(4) . . . . ?
C21 C24 N5 C25 -75.8(5) . . . . ?
N13 C63 N12 C57 -0.5(4) . . . . ?
C64 C63 N12 C57 179.6(3) . . . . ?
N13 C63 N12 C56 171.7(3) . . . . ?
C64 C63 N12 C56 -8.2(6) . . . . ?
C62 C57 N12 C63 0.8(4) . . . . ?
C58 C57 N12 C63 -177.7(4) . . . . ?
C62 C57 N12 C56 -171.5(3) . . . . ?
C58 C57 N12 C56 10.0(7) . . . . ?
C53 C56 N12 C63 71.7(5) . . . . ?
C53 C56 N12 C57 -117.5(4) . . . . ?
C95 N19 Pb1 N9 -163.8(2) . . . . ?
C94 N19 Pb1 N9 64.4(3) . . . . ?
C95 N19 Pb1 N13 13.8(2) . . . . ?
C94 N19 Pb1 N13 -118.0(3) . . . . ?
C95 N19 Pb1 N16 -87.2(2) . . . . ?
C94 N19 Pb1 N16 141.0(3) . . . . ?
C95 N19 Pb1 N6 98.4(2) . . . . ?
C94 N19 Pb1 N6 -33.4(3) . . . . ?
C95 N19 Pb1 N3 71.4(7) . . . . ?
C94 N19 Pb1 N3 -60.4(8) . . . . ?
C47 N9 Pb1 N19 -161.1(2) . . . . ?
C46 N9 Pb1 N19 57.8(3) . . . . ?
C47 N9 Pb1 N13 106(2) . . . . ?
C46 N9 Pb1 N13 -35(2) . . . . ?
C47 N9 Pb1 N16 99.4(2) . . . . ?
C46 N9 Pb1 N16 -41.6(3) . . . . ?
C47 N9 Pb1 N6 -83.5(2) . . . . ?
C46 N9 Pb1 N6 135.5(3) . . . . ?
C47 N9 Pb1 N3 12.7(2) . . . . ?
C46 N9 Pb1 N3 -128.3(3) . . . . ?
C63 N13 Pb1 N19 -90.0(2) . . . . ?
C62 N13 Pb1 N19 133.4(3) . . . . ?
C63 N13 Pb1 N9 2(2) . . . . ?
C62 N13 Pb1 N9 -134(2) . . . . ?
C63 N13 Pb1 N16 9.2(3) . . . . ?
C62 N13 Pb1 N16 -127.4(3) . . . . ?
C63 N13 Pb1 N6 -167.9(2) . . . . ?
C62 N13 Pb1 N6 55.5(3) . . . . ?
C63 N13 Pb1 N3 96.3(2) . . . . ?
C62 N13 Pb1 N3 -40.3(3) . . . . ?
C79 N16 Pb1 N19 13.8(2) . . . . ?
C78 N16 Pb1 N19 -121.1(3) . . . . ?
C79 N16 Pb1 N9 97.1(2) . . . . ?
C78 N16 Pb1 N9 -37.8(3) . . . . ?
C79 N16 Pb1 N13 -82.6(2) . . . . ?
C78 N16 Pb1 N13 142.5(3) . . . . ?
C79 N16 Pb1 N6 71.0(8) . . . . ?
C78 N16 Pb1 N6 -63.9(9) . . . . ?
C79 N16 Pb1 N3 -163.4(2) . . . . ?
C78 N16 Pb1 N3 61.6(3) . . . . ?
C31 N6 Pb1 N19 97.9(3) . . . . ?
C30 N6 Pb1 N19 -40.3(3) . . . . ?
C31 N6 Pb1 N9 14.1(3) . . . . ?
C30 N6 Pb1 N9 -124.0(3) . . . . ?
C31 N6 Pb1 N13 -166.3(3) . . . . ?
C30 N6 Pb1 N13 55.6(3) . . . . ?
C31 N6 Pb1 N16 39.7(9) . . . . ?
C30 N6 Pb1 N16 -98.4(8) . . . . ?
C31 N6 Pb1 N3 -85.5(3) . . . . ?
C30 N6 Pb1 N3 136.4(3) . . . . ?
C15 N3 Pb1 N19 42.8(8) . . . . ?
C14 N3 Pb1 N19 -95.9(7) . . . . ?
C15 N3 Pb1 N9 -81.2(2) . . . . ?
C14 N3 Pb1 N9 140.1(3) . . . . ?
C15 N3 Pb1 N13 101.2(2) . . . . ?
C14 N3 Pb1 N13 -37.5(3) . . . . ?
C15 N3 Pb1 N16 -158.3(2) . . . . ?
C14 N3 Pb1 N16 63.0(3) . . . . ?
C15 N3 Pb1 N6 16.3(2) . . . . ?
C14 N3 Pb1 N6 -122.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.086
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.096

# start Validation Reply Form
_vrf_PLAT430_z                   
;
PROBLEM: D-H Without Acceptor        O7     -   H7D    ..     
RESPONSE: Because of the hydrogen atoms on the uncoordinated water molecule.
PROBLEM: D-H Without Acceptor        O8     -   H8C    ..  
RESPONSE: Because of the hydrogen atoms on the uncoordinated water molecule.
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1055423'
_audit_update_record             
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H43 Cl2 N8 O7 Pb Zn'
_chemical_formula_weight         1223.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

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

_cell_length_a                   13.0328(5)
_cell_length_b                   14.6898(5)
_cell_length_c                   16.6176(8)
_cell_angle_alpha                94.303(3)
_cell_angle_beta                 108.155(4)
_cell_angle_gamma                108.110(3)
_cell_volume                     2820.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      14.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_absorpt_coefficient_mu    7.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2535
_exptl_absorpt_correction_T_max  0.3275
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            17475
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         62.49
_reflns_number_total             8818
_reflns_number_gt                7215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.2209P)²+3.1477P] 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         8818
_refine_ls_number_parameters     634
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2925
_refine_ls_wR_factor_gt          0.2694
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4673(15) -0.3422(10) 0.5591(9) 0.091(4) Uani 1 1 d . . .
C2 C 0.5055(10) -0.2666(8) 0.6363(7) 0.070(3) Uani 1 1 d . . .
C3 C 0.4523(11) -0.1985(10) 0.6409(8) 0.080(3) Uani 1 1 d . . .
H3 H 0.3908 -0.1998 0.5931 0.096 Uiso 1 1 calc R . .
C4 C 0.4877(10) -0.1294(8) 0.7141(7) 0.073(3) Uani 1 1 d . . .
H4 H 0.4500 -0.0853 0.7154 0.088 Uiso 1 1 calc R . .
C5 C 0.5803(8) -0.1258(7) 0.7866(6) 0.059(2) Uani 1 1 d . . .
C6 C 0.6325(10) -0.1925(8) 0.7842(7) 0.066(2) Uani 1 1 d . . .
H6 H 0.6927 -0.1907 0.8332 0.079 Uiso 1 1 calc R . .
C7 C 0.5998(12) -0.2625(8) 0.7124(8) 0.074(3) Uani 1 1 d . . .
H7 H 0.6378 -0.3067 0.7127 0.089 Uiso 1 1 calc R . .
C8 C 0.6254(8) -0.0494(8) 0.8683(7) 0.066(2) Uani 1 1 d . . .
H8A H 0.6580 -0.0757 0.9178 0.079 Uiso 1 1 calc R . .
H8B H 0.6859 0.0072 0.8651 0.079 Uiso 1 1 calc R . .
C9 C 0.4002(10) -0.1806(8) 0.8961(7) 0.071(3) Uani 1 1 d . . .
H9 H 0.4465 -0.2171 0.8937 0.085 Uiso 1 1 calc R . .
C10 C 0.2943(12) -0.2196(10) 0.9040(8) 0.082(3) Uani 1 1 d . . .
H10 H 0.2671 -0.2856 0.9057 0.098 Uiso 1 1 calc R . .
C11 C 0.2263(12) -0.1658(9) 0.9095(7) 0.083(4) Uani 1 1 d . . .
H11 H 0.1568 -0.1963 0.9172 0.099 Uiso 1 1 calc R . .
C12 C 0.2582(10) -0.0650(8) 0.9040(7) 0.068(3) Uani 1 1 d . . .
H12 H 0.2108 -0.0295 0.9057 0.082 Uiso 1 1 calc R . .
C13 C 0.3647(8) -0.0237(7) 0.8959(6) 0.057(2) Uani 1 1 d . . .
C14 C 0.4333(8) -0.0804(7) 0.8917(6) 0.057(2) Uani 1 1 d . . .
C15 C 0.5181(7) 0.0682(7) 0.8762(5) 0.0530(19) Uani 1 1 d . . .
C16 C 0.6032(8) 0.1577(7) 0.8631(6) 0.0533(19) Uani 1 1 d . . .
H16A H 0.6608 0.1944 0.9183 0.064 Uiso 1 1 calc R . .
H16B H 0.6422 0.1384 0.8275 0.064 Uiso 1 1 calc R . .
C17 C 0.2660(14) -0.1830(18) 0.3487(14) 0.139(9) Uani 1 1 d . . .
C18 C 0.2787(14) -0.0803(13) 0.4000(11) 0.108(5) Uani 1 1 d . . .
C19 C 0.276(2) -0.0027(17) 0.3634(12) 0.174(13) Uani 1 1 d . . .
H19 H 0.2629 -0.0091 0.3045 0.209 Uiso 1 1 calc R . .
C20 C 0.2934(17) 0.0872(14) 0.4090(10) 0.123(7) Uani 1 1 d . . .
H20 H 0.2873 0.1385 0.3805 0.147 Uiso 1 1 calc R . .
C21 C 0.3192(16) 0.0994(10) 0.4961(9) 0.105(5) Uani 1 1 d . . .
C22 C 0.282(2) 0.0069(12) 0.5264(12) 0.124(6) Uani 1 1 d . . .
H22 H 0.2738 0.0098 0.5799 0.149 Uiso 1 1 calc R . .
C23 C 0.261(2) -0.0785(13) 0.4831(12) 0.141(8) Uani 1 1 d . . .
H23 H 0.2369 -0.1354 0.5038 0.170 Uiso 1 1 calc R . .
C24 C 0.3432(17) 0.1974(10) 0.5456(7) 0.105(5) Uani 1 1 d . . .
H24A H 0.4255 0.2334 0.5641 0.126 Uiso 1 1 calc R . .
H24B H 0.3045 0.2321 0.5065 0.126 Uiso 1 1 calc R . .
C25 C 0.2109(14) 0.2123(10) 0.6186(9) 0.098(5) Uani 1 1 d . . .
C26 C 0.1175(19) 0.2244(15) 0.5561(13) 0.140(9) Uani 1 1 d . . .
H26 H 0.1188 0.2221 0.5003 0.168 Uiso 1 1 calc R . .
C27 C 0.038(3) 0.237(2) 0.567(2) 0.23(2) Uani 1 1 d . . .
H27 H -0.0220 0.2417 0.5214 0.279 Uiso 1 1 calc R . .
C28 C 0.0379(16) 0.2451(14) 0.6561(19) 0.166(12) Uani 1 1 d . . .
H28 H -0.0232 0.2579 0.6659 0.199 Uiso 1 1 calc R . .
C29 C 0.1268(12) 0.2343(10) 0.7295(12) 0.103(5) Uani 1 1 d . . .
H29 H 0.1267 0.2375 0.7856 0.124 Uiso 1 1 calc R . .
C30 C 0.2128(11) 0.2182(8) 0.7024(9) 0.087(4) Uani 1 1 d . . .
C31 C 0.3693(10) 0.1972(7) 0.7006(7) 0.068(3) Uani 1 1 d . . .
C32 C 0.4834(10) 0.1838(8) 0.7259(6) 0.067(2) Uani 1 1 d . . .
H32A H 0.4728 0.1156 0.7105 0.080 Uiso 1 1 calc R . .
H32B H 0.5307 0.2216 0.6965 0.080 Uiso 1 1 calc R . .
C33 C 1.1718(12) 0.5121(13) 1.2434(11) 0.111(6) Uani 1 1 d . . .
C34 C 1.0663(9) 0.5162(10) 1.1758(11) 0.099(5) Uani 1 1 d . . .
C35 C 0.9957(9) 0.4316(9) 1.1127(8) 0.075(3) Uani 1 1 d . . .
H35 H 1.0133 0.3750 1.1150 0.090 Uiso 1 1 calc R . .
C36 C 0.9009(9) 0.4331(8) 1.0481(7) 0.066(2) Uani 1 1 d . . .
H36 H 0.8528 0.3760 1.0082 0.080 Uiso 1 1 calc R . .
C37 C 0.8742(9) 0.5186(8) 1.0403(8) 0.069(3) Uani 1 1 d . . .
C38 C 0.9503(10) 0.6035(9) 1.1011(10) 0.087(4) Uani 1 1 d . . .
H38 H 0.9370 0.6619 1.0971 0.104 Uiso 1 1 calc R . .
C39 C 1.0440(10) 0.6006(11) 1.1660(10) 0.097(4) Uani 1 1 d . . .
H39 H 1.0940 0.6579 1.2048 0.116 Uiso 1 1 calc R . .
C40 C 0.7688(10) 0.5165(8) 0.9722(8) 0.073(3) Uani 1 1 d . . .
H40A H 0.7642 0.5812 0.9764 0.088 Uiso 1 1 calc R . .
H40B H 0.7732 0.4988 0.9162 0.088 Uiso 1 1 calc R . .
C41 C 0.6219(7) 0.4603(6) 1.0426(5) 0.0493(18) Uani 1 1 d . . .
C42 C 0.6598(9) 0.5358(7) 1.1130(6) 0.059(2) Uani 1 1 d . . .
H42 H 0.7251 0.5908 1.1240 0.070 Uiso 1 1 calc R . .
C43 C 0.5930(9) 0.5233(7) 1.1663(6) 0.061(2) Uani 1 1 d . . .
H43 H 0.6145 0.5718 1.2140 0.073 Uiso 1 1 calc R . .
C44 C 0.4985(9) 0.4430(7) 1.1502(7) 0.061(2) Uani 1 1 d . . .
H44 H 0.4573 0.4384 1.1874 0.074 Uiso 1 1 calc R . .
C45 C 0.4597(8) 0.3667(6) 1.0803(6) 0.0508(18) Uani 1 1 d . . .
H45 H 0.3944 0.3118 1.0701 0.061 Uiso 1 1 calc R . .
C46 C 0.5246(7) 0.3778(6) 1.0272(5) 0.0484(18) Uani 1 1 d . . .
C47 C 0.5949(7) 0.3610(6) 0.9262(5) 0.0497(18) Uani 1 1 d . . .
C48 C 0.6058(9) 0.3209(7) 0.8449(6) 0.059(2) Uani 1 1 d . . .
H48A H 0.5771 0.3536 0.7991 0.071 Uiso 1 1 calc R . .
H48B H 0.6862 0.3319 0.8539 0.071 Uiso 1 1 calc R . .
N1 N 0.5294(6) -0.0195(6) 0.8789(5) 0.0550(17) Uani 1 1 d . . .
N2 N 0.4202(7) 0.0685(6) 0.8850(5) 0.0556(17) Uani 1 1 d . . .
N3 N 0.3110(10) 0.1997(7) 0.6169(6) 0.082(3) Uani 1 1 d . . .
N4 N 0.3145(7) 0.2053(6) 0.7528(6) 0.065(2) Uani 1 1 d . . .
N5 N 0.6651(6) 0.4475(5) 0.9786(5) 0.0537(17) Uani 1 1 d . . .
N6 N 0.5096(6) 0.3157(5) 0.9517(4) 0.0492(15) Uani 1 1 d . . .
N7 N 0.5400(7) 0.2178(6) 0.8210(5) 0.0547(17) Uani 1 1 d . . .
O1 O 0.3841(11) -0.3448(11) 0.4979(9) 0.144(5) Uani 1 1 d . . .
O2 O 0.5197(15) -0.3947(9) 0.5535(7) 0.130(5) Uani 1 1 d . . .
O3 O 0.2574(16) -0.1807(13) 0.2729(12) 0.182(8) Uani 1 1 d . . .
O4 O 0.2335(13) -0.2526(9) 0.3877(9) 0.123(4) Uani 1 1 d . . .
H4A H 0.2003 -0.3044 0.3529 0.185 Uiso 1 1 calc R . .
O5 O 1.1989(9) 0.4406(10) 1.2407(8) 0.138(6) Uani 1 1 d . . .
O6 O 1.2280(9) 0.5883(10) 1.3055(8) 0.135(5) Uani 1 1 d . . .
Cl1 Cl 0.2352(2) 0.1682(3) 0.9326(2) 0.0937(10) Uani 1 1 d . . .
Cl2 Cl 0.5040(3) -0.4227(2) 0.33998(19) 0.0833(8) Uani 1 1 d . . .
Zn2 Zn 0.37996(10) 0.19248(9) 0.87781(8) 0.0552(3) Uani 1 1 d . . .
Pb1 Pb 0.34871(4) -0.49665(3) 0.40695(3) 0.0798(3) Uani 1 1 d . . .
O7 O 0.179(2) -0.570(2) 0.4843(18) 0.206(9) Uani 1 1 d U . .
N8 N 0.178(3) -0.460(3) 0.588(2) 0.206(10) Uani 1 1 d U . .
C1A C 0.138(2) -0.393(2) 0.540(2) 0.206(16) Uani 1 1 d . . .
H1AA H 0.1973 -0.3540 0.5214 0.309 Uiso 1 1 calc R . .
H1AB H 0.1180 -0.3522 0.5753 0.309 Uiso 1 1 calc R . .
H1AC H 0.0708 -0.4294 0.4899 0.309 Uiso 1 1 calc R . .
C1B C 0.216(4) -0.418(3) 0.696(3) 0.232(16) Uani 1 1 d U . .
H1BA H 0.2662 -0.4484 0.7289 0.348 Uiso 1 1 calc R . .
H1BB H 0.1472 -0.4342 0.7108 0.348 Uiso 1 1 calc R . .
H1BC H 0.2541 -0.3487 0.7092 0.348 Uiso 1 1 calc R . .
C1C C 0.212(3) -0.529(3) 0.564(3) 0.193(12) Uani 1 1 d 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
C1 O2 1.193(19) . ?
C1 O1 1.22(2) . ?
C1 C2 1.475(18) . ?
C2 C7 1.444(17) . ?
C2 C3 1.392(17) . ?
C3 C4 1.377(17) . ?
C4 C5 1.398(15) . ?
C5 C6 1.360(15) . ?
C5 C8 1.520(14) . ?
C6 C7 1.376(16) . ?
C8 N1 1.503(12) . ?
C9 C10 1.372(18) . ?
C9 C14 1.414(15) . ?
C10 C11 1.38(2) . ?
C11 C12 1.426(17) . ?
C12 C13 1.385(15) . ?
C13 N2 1.377(13) . ?
C13 C14 1.411(15) . ?
C14 N1 1.383(13) . ?
C15 N2 1.331(12) . ?
C15 N1 1.343(12) . ?
C15 C16 1.513(13) . ?
C16 N7 1.461(12) . ?
C17 O3 1.23(3) . ?
C17 O4 1.28(3) . ?
C17 C18 1.61(3) . ?
C18 C19 1.34(3) . ?
C18 C23 1.47(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.36(2) . ?
C21 C22 1.48(2) . ?
C21 C24 1.49(2) . ?
C22 C23 1.30(3) . ?
C24 N3 1.38(2) . ?
C25 C26 1.40(2) . ?
C25 N3 1.38(2) . ?
C25 C30 1.38(2) . ?
C26 C27 1.17(5) . ?
C27 C28 1.48(5) . ?
C28 C29 1.46(2) . ?
C29 C30 1.41(2) . ?
C30 N4 1.407(15) . ?
C31 N4 1.304(16) . ?
C31 N3 1.371(14) . ?
C31 C32 1.494(17) . ?
C32 N7 1.490(12) . ?
C33 O5 1.21(2) . ?
C33 O6 1.305(17) . ?
C33 C34 1.50(2) . ?
C34 C39 1.37(2) . ?
C34 C35 1.407(17) . ?
C35 C36 1.368(16) . ?
C36 C37 1.409(17) . ?
C37 C38 1.406(17) . ?
C37 C40 1.472(17) . ?
C38 C39 1.37(2) . ?
C40 N5 1.457(12) . ?
C41 N5 1.376(12) . ?
C41 C46 1.393(13) . ?
C41 C42 1.395(14) . ?
C42 C43 1.409(15) . ?
C43 C44 1.350(15) . ?
C44 C45 1.396(14) . ?
C45 C46 1.387(13) . ?
C46 N6 1.418(11) . ?
C47 N6 1.317(11) . ?
C47 N5 1.350(12) . ?
C47 C48 1.498(13) . ?
C48 N7 1.441(13) . ?
N2 Zn2 2.048(8) . ?
N4 Zn2 2.034(9) . ?
N6 Zn2 2.027(7) . ?
N7 Zn2 2.485(8) . ?
O1 Pb1 2.427(12) . ?
O2 Pb1 2.660(12) 2_646 ?
O2 Pb1 2.671(14) . ?
O5 Pb1 2.726(11) 1_666 ?
O6 Pb1 2.600(13) 1_666 ?
Cl1 Zn2 2.284(3) . ?
Cl2 Pb1 2.595(3) . ?
Pb1 O6 2.600(13) 1_444 ?
Pb1 O2 2.660(12) 2_646 ?
Pb1 O5 2.726(11) 1_444 ?
O7 C1C 1.29(4) . ?
N8 C1C 1.30(4) . ?
N8 C1A 1.43(4) . ?
N8 C1B 1.72(5) . ?

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
O2 C1 O1 120.6(15) . . ?
O2 C1 C2 121.9(16) . . ?
O1 C1 C2 117.3(15) . . ?
C7 C2 C3 117.1(10) . . ?
C7 C2 C1 120.1(12) . . ?
C3 C2 C1 122.8(12) . . ?
C4 C3 C2 122.1(11) . . ?
C5 C4 C3 120.0(11) . . ?
C6 C5 C4 119.1(10) . . ?
C6 C5 C8 118.6(9) . . ?
C4 C5 C8 122.3(9) . . ?
C5 C6 C7 122.7(10) . . ?
C2 C7 C6 119.1(10) . . ?
N1 C8 C5 110.2(8) . . ?
C10 C9 C14 114.5(11) . . ?
C9 C10 C11 123.3(12) . . ?
C10 C11 C12 122.5(12) . . ?
C13 C12 C11 115.4(12) . . ?
N2 C13 C12 131.3(10) . . ?
N2 C13 C14 107.9(8) . . ?
C12 C13 C14 120.7(9) . . ?
N1 C14 C9 130.3(10) . . ?
N1 C14 C13 106.1(8) . . ?
C9 C14 C13 123.5(10) . . ?
N2 C15 N1 112.1(8) . . ?
N2 C15 C16 122.2(8) . . ?
N1 C15 C16 125.7(8) . . ?
N7 C16 C15 108.5(7) . . ?
O3 C17 O4 132.9(18) . . ?
O3 C17 C18 112(2) . . ?
O4 C17 C18 110.9(15) . . ?
C19 C18 C23 116.4(18) . . ?
C19 C18 C17 123.4(18) . . ?
C23 C18 C17 118.2(18) . . ?
C18 C19 C20 123.2(16) . . ?
C21 C20 C19 119.2(17) . . ?
C20 C21 C22 113.3(14) . . ?
C20 C21 C24 119.2(14) . . ?
C22 C21 C24 124.3(14) . . ?
C23 C22 C21 124.2(16) . . ?
C22 C23 C18 116.5(17) . . ?
N3 C24 C21 117.1(12) . . ?
C26 C25 N3 133.6(18) . . ?
C26 C25 C30 117.9(19) . . ?
N3 C25 C30 108.4(11) . . ?
C27 C26 C25 127(3) . . ?
C26 C27 C28 117.1(17) . . ?
C27 C28 C29 124(2) . . ?
C30 C29 C28 109.4(19) . . ?
C25 C30 C29 124.6(13) . . ?
C25 C30 N4 107.4(13) . . ?
C29 C30 N4 128.0(14) . . ?
N4 C31 N3 113.6(11) . . ?
N4 C31 C32 125.1(9) . . ?
N3 C31 C32 121.3(11) . . ?
N7 C32 C31 107.1(8) . . ?
O5 C33 O6 123.3(14) . . ?
O5 C33 C34 121.1(12) . . ?
O6 C33 C34 115.6(14) . . ?
C39 C34 C35 118.5(14) . . ?
C39 C34 C33 123.2(11) . . ?
C35 C34 C33 117.8(13) . . ?
C36 C35 C34 119.8(13) . . ?
C35 C36 C37 121.8(10) . . ?
C36 C37 C38 117.1(11) . . ?
C36 C37 C40 120.3(10) . . ?
C38 C37 C40 122.5(11) . . ?
C39 C38 C37 120.4(12) . . ?
C34 C39 C38 122.2(11) . . ?
N5 C40 C37 112.0(9) . . ?
N5 C41 C46 106.8(8) . . ?
N5 C41 C42 131.7(9) . . ?
C46 C41 C42 121.5(9) . . ?
C43 C42 C41 115.8(9) . . ?
C44 C43 C42 121.8(9) . . ?
C43 C44 C45 123.1(10) . . ?
C44 C45 C46 115.7(8) . . ?
C45 C46 C41 122.0(8) . . ?
C45 C46 N6 130.4(8) . . ?
C41 C46 N6 107.6(8) . . ?
N6 C47 N5 112.6(8) . . ?
N6 C47 C48 122.0(8) . . ?
N5 C47 C48 125.3(8) . . ?
N7 C48 C47 109.0(7) . . ?
C15 N1 C14 107.2(8) . . ?
C15 N1 C8 127.8(9) . . ?
C14 N1 C8 125.0(8) . . ?
C15 N2 C13 106.7(8) . . ?
C15 N2 Zn2 119.4(6) . . ?
C13 N2 Zn2 133.8(7) . . ?
C31 N3 C25 104.6(11) . . ?
C31 N3 C24 130.2(13) . . ?
C25 N3 C24 125.1(11) . . ?
C31 N4 C30 105.9(11) . . ?
C31 N4 Zn2 119.9(7) . . ?
C30 N4 Zn2 134.2(9) . . ?
C47 N5 C41 107.4(7) . . ?
C47 N5 C40 128.3(9) . . ?
C41 N5 C40 124.3(8) . . ?
C47 N6 C46 105.7(7) . . ?
C47 N6 Zn2 121.2(6) . . ?
C46 N6 Zn2 132.5(6) . . ?
C48 N7 C16 113.8(7) . . ?
C48 N7 C32 112.7(8) . . ?
C16 N7 C32 113.2(8) . . ?
C48 N7 Zn2 106.0(6) . . ?
C16 N7 Zn2 104.5(5) . . ?
C32 N7 Zn2 105.6(6) . . ?
C1 O1 Pb1 100.3(11) . . ?
C1 O2 Pb1 162.4(9) . 2_646 ?
C1 O2 Pb1 89.0(11) . . ?
Pb1 O2 Pb1 104.7(4) 2_646 . ?
C33 O5 Pb1 91.3(9) . 1_666 ?
C33 O6 Pb1 95.0(11) . 1_666 ?
N6 Zn2 N4 112.6(3) . . ?
N6 Zn2 N2 114.4(3) . . ?
N4 Zn2 N2 110.6(3) . . ?
N6 Zn2 Cl1 106.5(2) . . ?
N4 Zn2 Cl1 107.3(3) . . ?
N2 Zn2 Cl1 104.8(2) . . ?
N6 Zn2 N7 73.1(3) . . ?
N4 Zn2 N7 73.9(3) . . ?
N2 Zn2 N7 74.4(3) . . ?
Cl1 Zn2 N7 178.7(2) . . ?
O1 Pb1 O6 75.8(5) . 1_444 ?
O1 Pb1 Cl2 95.6(4) . . ?
O6 Pb1 Cl2 85.3(4) 1_444 . ?
O1 Pb1 O2 123.5(5) . 2_646 ?
O6 Pb1 O2 155.3(4) 1_444 2_646 ?
Cl2 Pb1 O2 78.1(3) . 2_646 ?
O1 Pb1 O2 48.3(4) . . ?
O6 Pb1 O2 120.7(3) 1_444 . ?
Cl2 Pb1 O2 82.6(3) . . ?
O2 Pb1 O2 75.3(4) 2_646 . ?
O1 Pb1 O5 124.7(5) . 1_444 ?
O6 Pb1 O5 49.0(3) 1_444 1_444 ?
Cl2 Pb1 O5 85.3(4) . 1_444 ?
O2 Pb1 O5 110.8(3) 2_646 1_444 ?
O2 Pb1 O5 165.0(5) . 1_444 ?
C1C N8 C1A 130(4) . . ?
C1C N8 C1B 119(3) . . ?
C1A N8 C1B 109(3) . . ?
N8 C1C O7 123(4) . . ?

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
O2 C1 C2 C7 -8.2(19) . . . . ?
O1 C1 C2 C7 177.0(14) . . . . ?
O2 C1 C2 C3 173.7(14) . . . . ?
O1 C1 C2 C3 -1(2) . . . . ?
C7 C2 C3 C4 0.6(18) . . . . ?
C1 C2 C3 C4 178.8(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1.5(18) . . . . ?
C3 C4 C5 C8 178.2(11) . . . . ?
C4 C5 C6 C7 1.7(16) . . . . ?
C8 C5 C6 C7 -178.1(10) . . . . ?
C3 C2 C7 C6 -0.5(16) . . . . ?
C1 C2 C7 C6 -178.8(11) . . . . ?
C5 C6 C7 C2 -0.6(16) . . . . ?
C6 C5 C8 N1 -150.3(9) . . . . ?
C4 C5 C8 N1 30.0(15) . . . . ?
C14 C9 C10 C11 -1.6(18) . . . . ?
C9 C10 C11 C12 2.6(19) . . . . ?
C10 C11 C12 C13 -2.3(16) . . . . ?
C11 C12 C13 N2 176.6(9) . . . . ?
C11 C12 C13 C14 1.3(14) . . . . ?
C10 C9 C14 N1 -175.8(10) . . . . ?
C10 C9 C14 C13 0.5(15) . . . . ?
N2 C13 C14 N1 0.4(9) . . . . ?
C12 C13 C14 N1 176.7(8) . . . . ?
N2 C13 C14 C9 -176.7(9) . . . . ?
C12 C13 C14 C9 -0.5(14) . . . . ?
N2 C15 C16 N7 -27.6(11) . . . . ?
N1 C15 C16 N7 151.2(8) . . . . ?
O3 C17 C18 C19 2(3) . . . . ?
O4 C17 C18 C19 -159(2) . . . . ?
O3 C17 C18 C23 165.3(19) . . . . ?
O4 C17 C18 C23 4(3) . . . . ?
C23 C18 C19 C20 20(4) . . . . ?
C17 C18 C19 C20 -177(2) . . . . ?
C18 C19 C20 C21 3(4) . . . . ?
C19 C20 C21 C22 -22(3) . . . . ?
C19 C20 C21 C24 177(2) . . . . ?
C20 C21 C22 C23 20(3) . . . . ?
C24 C21 C22 C23 180(2) . . . . ?
C21 C22 C23 C18 1(4) . . . . ?
C19 C18 C23 C22 -21(3) . . . . ?
C17 C18 C23 C22 174(2) . . . . ?
C20 C21 C24 N3 147.4(18) . . . . ?
C22 C21 C24 N3 -11(3) . . . . ?
N3 C25 C26 C27 -178(2) . . . . ?
C30 C25 C26 C27 -2(3) . . . . ?
C25 C26 C27 C28 3(4) . . . . ?
C26 C27 C28 C29 -3(4) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
N3 C25 C30 C29 177.9(12) . . . . ?
C26 C25 C30 N4 -179.2(14) . . . . ?
N3 C25 C30 N4 -2.1(13) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C28 C29 C30 N4 179.1(13) . . . . ?
N4 C31 C32 N7 -20.6(14) . . . . ?
N3 C31 C32 N7 161.0(9) . . . . ?
O5 C33 C34 C39 -167.0(19) . . . . ?
O6 C33 C34 C39 16(3) . . . . ?
O5 C33 C34 C35 4(3) . . . . ?
O6 C33 C34 C35 -173.1(17) . . . . ?
C39 C34 C35 C36 -6(2) . . . . ?
C33 C34 C35 C36 -177.7(14) . . . . ?
C34 C35 C36 C37 2.9(18) . . . . ?
C35 C36 C37 C38 1.1(17) . . . . ?
C35 C36 C37 C40 -177.4(11) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C40 C37 C38 C39 176.5(13) . . . . ?
C35 C34 C39 C38 5(2) . . . . ?
C33 C34 C39 C38 176.4(16) . . . . ?
C37 C38 C39 C34 -1(2) . . . . ?
C36 C37 C40 N5 58.8(15) . . . . ?
C38 C37 C40 N5 -119.6(13) . . . . ?
N5 C41 C42 C43 -179.6(9) . . . . ?
C46 C41 C42 C43 -0.6(13) . . . . ?
C41 C42 C43 C44 0.3(14) . . . . ?
C42 C43 C44 C45 0.0(15) . . . . ?
C43 C44 C45 C46 0.0(14) . . . . ?
C44 C45 C46 C41 -0.3(12) . . . . ?
C44 C45 C46 N6 -179.6(8) . . . . ?
N5 C41 C46 C45 179.9(7) . . . . ?
C42 C41 C46 C45 0.6(13) . . . . ?
N5 C41 C46 N6 -0.7(9) . . . . ?
C42 C41 C46 N6 -179.9(8) . . . . ?
N6 C47 C48 N7 -20.4(12) . . . . ?
N5 C47 C48 N7 163.0(8) . . . . ?
N2 C15 N1 C14 -1.0(10) . . . . ?
C16 C15 N1 C14 -179.9(8) . . . . ?
N2 C15 N1 C8 177.7(8) . . . . ?
C16 C15 N1 C8 -1.2(14) . . . . ?
C9 C14 N1 C15 177.2(10) . . . . ?
C13 C14 N1 C15 0.3(9) . . . . ?
C9 C14 N1 C8 -1.6(15) . . . . ?
C13 C14 N1 C8 -178.4(8) . . . . ?
C5 C8 N1 C15 -114.3(10) . . . . ?
C5 C8 N1 C14 64.2(12) . . . . ?
N1 C15 N2 C13 1.2(10) . . . . ?
C16 C15 N2 C13 -179.8(8) . . . . ?
N1 C15 N2 Zn2 -177.4(6) . . . . ?
C16 C15 N2 Zn2 1.6(11) . . . . ?
C12 C13 N2 C15 -176.7(10) . . . . ?
C14 C13 N2 C15 -1.0(9) . . . . ?
C12 C13 N2 Zn2 1.7(15) . . . . ?
C14 C13 N2 Zn2 177.4(6) . . . . ?
N4 C31 N3 C25 1.1(13) . . . . ?
C32 C31 N3 C25 179.7(10) . . . . ?
N4 C31 N3 C24 176.9(11) . . . . ?
C32 C31 N3 C24 -4.6(18) . . . . ?
C26 C25 N3 C31 177.1(17) . . . . ?
C30 C25 N3 C31 0.7(13) . . . . ?
C26 C25 N3 C24 1(2) . . . . ?
C30 C25 N3 C24 -175.3(11) . . . . ?
C21 C24 N3 C31 86.4(18) . . . . ?
C21 C24 N3 C25 -98.6(17) . . . . ?
N3 C31 N4 C30 -2.4(12) . . . . ?
C32 C31 N4 C30 179.1(10) . . . . ?
N3 C31 N4 Zn2 175.1(7) . . . . ?
C32 C31 N4 Zn2 -3.4(14) . . . . ?
C25 C30 N4 C31 2.8(12) . . . . ?
C29 C30 N4 C31 -177.3(12) . . . . ?
C25 C30 N4 Zn2 -174.3(8) . . . . ?
C29 C30 N4 Zn2 5.7(18) . . . . ?
N6 C47 N5 C41 -0.7(10) . . . . ?
C48 C47 N5 C41 176.1(8) . . . . ?
N6 C47 N5 C40 178.6(9) . . . . ?
C48 C47 N5 C40 -4.6(15) . . . . ?
C46 C41 N5 C47 0.9(9) . . . . ?
C42 C41 N5 C47 180.0(9) . . . . ?
C46 C41 N5 C40 -178.5(9) . . . . ?
C42 C41 N5 C40 0.6(15) . . . . ?
C37 C40 N5 C47 -108.7(12) . . . . ?
C37 C40 N5 C41 70.5(13) . . . . ?
N5 C47 N6 C46 0.3(9) . . . . ?
C48 C47 N6 C46 -176.7(8) . . . . ?
N5 C47 N6 Zn2 172.5(5) . . . . ?
C48 C47 N6 Zn2 -4.5(11) . . . . ?
C45 C46 N6 C47 179.6(8) . . . . ?
C41 C46 N6 C47 0.3(9) . . . . ?
C45 C46 N6 Zn2 8.7(13) . . . . ?
C41 C46 N6 Zn2 -170.6(6) . . . . ?
C47 C48 N7 C16 -85.6(9) . . . . ?
C47 C48 N7 C32 143.8(8) . . . . ?
C47 C48 N7 Zn2 28.8(8) . . . . ?
C15 C16 N7 C48 148.3(7) . . . . ?
C15 C16 N7 C32 -81.3(9) . . . . ?
C15 C16 N7 Zn2 33.1(8) . . . . ?
C31 C32 N7 C48 -87.4(10) . . . . ?
C31 C32 N7 C16 141.7(8) . . . . ?
C31 C32 N7 Zn2 27.9(9) . . . . ?
O2 C1 O1 Pb1 14.2(19) . . . . ?
C2 C1 O1 Pb1 -170.9(9) . . . . ?
O1 C1 O2 Pb1 -154(4) . . . 2_646 ?
C2 C1 O2 Pb1 31(5) . . . 2_646 ?
O1 C1 O2 Pb1 -12.7(17) . . . . ?
C2 C1 O2 Pb1 172.7(11) . . . . ?
O6 C33 O5 Pb1 12(2) . . . 1_666 ?
C34 C33 O5 Pb1 -165.4(17) . . . 1_666 ?
O5 C33 O6 Pb1 -12(2) . . . 1_666 ?
C34 C33 O6 Pb1 164.9(15) . . . 1_666 ?
C47 N6 Zn2 N4 -47.8(7) . . . . ?
C46 N6 Zn2 N4 122.0(7) . . . . ?
C47 N6 Zn2 N2 79.6(7) . . . . ?
C46 N6 Zn2 N2 -110.6(7) . . . . ?
C47 N6 Zn2 Cl1 -165.2(6) . . . . ?
C46 N6 Zn2 Cl1 4.6(7) . . . . ?
C47 N6 Zn2 N7 16.1(6) . . . . ?
C46 N6 Zn2 N7 -174.1(7) . . . . ?
C31 N4 Zn2 N6 78.9(8) . . . . ?
C30 N4 Zn2 N6 -104.4(9) . . . . ?
C31 N4 Zn2 N2 -50.5(8) . . . . ?
C30 N4 Zn2 N2 126.2(9) . . . . ?
C31 N4 Zn2 Cl1 -164.2(7) . . . . ?
C30 N4 Zn2 Cl1 12.5(10) . . . . ?
C31 N4 Zn2 N7 15.5(7) . . . . ?
C30 N4 Zn2 N7 -167.8(10) . . . . ?
C15 N2 Zn2 N6 -48.8(7) . . . . ?
C13 N2 Zn2 N6 133.0(8) . . . . ?
C15 N2 Zn2 N4 79.7(7) . . . . ?
C13 N2 Zn2 N4 -98.5(8) . . . . ?
C15 N2 Zn2 Cl1 -165.0(6) . . . . ?
C13 N2 Zn2 Cl1 16.8(8) . . . . ?
C15 N2 Zn2 N7 14.0(6) . . . . ?
C13 N2 Zn2 N7 -164.2(9) . . . . ?
C48 N7 Zn2 N6 -25.0(5) . . . . ?
C16 N7 Zn2 N6 95.5(6) . . . . ?
C32 N7 Zn2 N6 -144.9(6) . . . . ?
C48 N7 Zn2 N4 95.3(6) . . . . ?
C16 N7 Zn2 N4 -144.2(6) . . . . ?
C32 N7 Zn2 N4 -24.5(6) . . . . ?
C48 N7 Zn2 N2 -147.2(6) . . . . ?
C16 N7 Zn2 N2 -26.7(5) . . . . ?
C32 N7 Zn2 N2 93.0(6) . . . . ?
C48 N7 Zn2 Cl1 -97(10) . . . . ?
C16 N7 Zn2 Cl1 24(10) . . . . ?
C32 N7 Zn2 Cl1 143(10) . . . . ?
C1 O1 Pb1 O6 -165.8(13) . . . 1_444 ?
C1 O1 Pb1 Cl2 -82.1(11) . . . . ?
C1 O1 Pb1 O2 -2.7(14) . . . 2_646 ?
C1 O1 Pb1 O2 -7.2(9) . . . . ?
C1 O1 Pb1 O5 -170.3(10) . . . 1_444 ?
C1 O2 Pb1 O1 7.3(9) . . . . ?
Pb1 O2 Pb1 O1 176.1(9) 2_646 . . . ?
C1 O2 Pb1 O6 31.6(11) . . . 1_444 ?
Pb1 O2 Pb1 O6 -159.6(5) 2_646 . . 1_444 ?
C1 O2 Pb1 Cl2 111.6(9) . . . . ?
Pb1 O2 Pb1 Cl2 -79.6(4) 2_646 . . . ?
C1 O2 Pb1 O2 -168.8(12) . . . 2_646 ?
Pb1 O2 Pb1 O2 0.000(1) 2_646 . . 2_646 ?
C1 O2 Pb1 O5 75.0(17) . . . 1_444 ?
Pb1 O2 Pb1 O5 -116.2(11) 2_646 . . 1_444 ?
C1A N8 C1C O7 -24(7) . . . . ?
C1B N8 C1C O7 174(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        62.49
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         3.164
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.212
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 0.000 -0.001 575 151 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
