# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                A.Morsali
_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_email       morsali_a@yahoo.com

data_morsali12
_database_code_depnum_ccdc_archive 'CCDC 816180'
#TrackingRef '- morsali12_revised.cif'

# start Validation Reply Form
_vrf_PLAT601_morsali12           
;
;
_vrf_PLAT241_morsali12           
;
PROBLEM: Check High Ueq as Compared to Neighbors for O7
RESPONSE: The U(eq) value of O7 is higher compared with its
attached N6 atom's temperature factor which is naturally should
be low for its three surrounding bond.
;

# end Validation Reply Form
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N6 O7 Pb'
_chemical_formula_sum            'C14 H16 N6 O7 Pb'
_chemical_formula_weight         587.53

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'
Cl Cl 0.1484 0.1585 '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/c
_symmetry_space_group_name_Hall  -P2yc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   29.5578(14)
_cell_length_b                   10.5995(6)
_cell_length_c                   7.5118(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.337(4)
_cell_angle_gamma                90.00
_cell_volume                     2352.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    20980
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      27.20

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    7.211
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2750
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296
_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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 150 frames, detector distance = 120 mm
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14220
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4870
_reflns_number_gt                3215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-RED32
_computing_data_reduction        X-RED32
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0476P)^2^+] where P=(Fo^2^+2Fc^2^)/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         4870
_refine_ls_number_parameters     261
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1765(3) 0.4744(10) 0.3735(14) 0.083(3) Uani 1 1 d . . .
H1 H 0.2006 0.4206 0.3514 0.100 Uiso 1 1 calc R . .
C2 C 0.1344(3) 0.4212(9) 0.4032(14) 0.081(3) Uani 1 1 d . . .
H2 H 0.1310 0.3340 0.4035 0.097 Uiso 1 1 calc R . .
C3 C 0.0982(3) 0.4965(9) 0.4316(11) 0.067(2) Uani 1 1 d . . .
C4 C 0.1056(3) 0.6202(10) 0.4257(14) 0.087(3) Uani 1 1 d . . .
H4 H 0.0814 0.6748 0.4410 0.104 Uiso 1 1 calc R . .
C5 C 0.1487(3) 0.6712(11) 0.3973(16) 0.095(3) Uani 1 1 d . . .
H5 H 0.1525 0.7583 0.3939 0.114 Uiso 1 1 calc R . .
C6 C 0.0519(3) 0.4430(9) 0.4642(12) 0.072(2) Uani 1 1 d . . .
C7 C 0.0449(4) 0.3017(12) 0.459(2) 0.142(6) Uani 1 1 d . . .
H7A H 0.0138 0.2827 0.4829 0.213 Uiso 1 1 calc R . .
H7B H 0.0641 0.2624 0.5474 0.213 Uiso 1 1 calc R . .
H7C H 0.0522 0.2703 0.3433 0.213 Uiso 1 1 calc R . .
C8 C 0.3337(3) 0.9522(9) 0.2549(11) 0.072(2) Uani 1 1 d . . .
H8 H 0.3088 0.9939 0.3001 0.086 Uiso 1 1 calc R . .
C9 C 0.3703(3) 1.0243(9) 0.2020(11) 0.067(2) Uani 1 1 d . . .
H9 H 0.3695 1.1117 0.2111 0.081 Uiso 1 1 calc R . .
C10 C 0.4076(3) 0.9650(8) 0.1361(10) 0.060(2) Uani 1 1 d . . .
C11 C 0.4061(3) 0.8320(9) 0.1245(14) 0.085(3) Uani 1 1 d . . .
H11 H 0.4307 0.7879 0.0808 0.102 Uiso 1 1 calc R . .
C12 C 0.3691(3) 0.7686(10) 0.1766(17) 0.099(4) Uani 1 1 d . . .
H12 H 0.3686 0.6812 0.1660 0.119 Uiso 1 1 calc R . .
C13 C 0.4489(3) 1.0339(8) 0.0780(10) 0.061(2) Uani 1 1 d . . .
C14 C 0.4482(3) 1.1792(9) 0.0926(16) 0.091(3) Uani 1 1 d . . .
H14A H 0.4463 1.2032 0.2154 0.136 Uiso 1 1 calc R . .
H14B H 0.4225 1.2118 0.0270 0.136 Uiso 1 1 calc R . .
H14C H 0.4755 1.2130 0.0443 0.136 Uiso 1 1 calc R . .
N1 N 0.1842(2) 0.5960(8) 0.3751(11) 0.081(2) Uani 1 1 d D . .
N2 N 0.3323(3) 0.8286(8) 0.2448(11) 0.082(2) Uani 1 1 d D . .
N3 N 0.0221(3) 0.5275(9) 0.4855(12) 0.093(2) Uani 1 1 d . . .
N4 N 0.4809(2) 0.9676(6) 0.0270(9) 0.0621(16) Uani 1 1 d . . .
N5 N 0.2349(3) 0.8302(9) 0.0317(10) 0.080(2) Uani 1 1 d . . .
N6 N 0.3146(3) 0.5855(7) 0.7166(11) 0.076(2) Uani 1 1 d . . .
O2 O 0.2243(2) 0.8541(6) 0.1878(7) 0.0807(19) Uani 1 1 d D . .
O3 O 0.2263(4) 0.9069(9) -0.0851(10) 0.137(4) Uani 1 1 d . . .
O4 O 0.2525(3) 0.7293(8) -0.0013(9) 0.098(2) Uani 1 1 d . . .
O5 O 0.2760(2) 0.5493(6) 0.6704(8) 0.0784(17) Uani 1 1 d D . .
O6 O 0.3365(3) 0.5236(7) 0.8332(10) 0.102(2) Uani 1 1 d . . .
O7 O 0.3319(3) 0.6766(7) 0.6407(10) 0.101(2) Uani 1 1 d . . .
Pb1 Pb 0.267990(11) 0.67515(3) 0.36189(4) 0.05881(12) Uani 1 1 d . . .
O1 O 0.2384(3) 0.8428(6) 0.5614(8) 0.093(2) Uani 1 1 d DU . .
H1A H 0.2289(8) 0.8263(16) 0.6635(17) 0.139 Uiso 1 1 d D . .
H1B H 0.2217(7) 0.8983(15) 0.518(2) 0.139 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.059(5) 0.087(7) 0.104(7) 0.015(6) 0.012(5) 0.010(5)
C2 0.053(5) 0.075(6) 0.116(8) 0.003(5) 0.006(5) -0.001(4)
C3 0.054(5) 0.073(6) 0.074(5) 0.002(5) 0.001(4) -0.001(4)
C4 0.051(5) 0.089(7) 0.120(8) -0.025(6) 0.010(5) -0.011(5)
C5 0.067(6) 0.091(7) 0.128(9) 0.000(7) 0.035(6) 0.000(6)
C6 0.064(5) 0.073(6) 0.078(6) -0.005(5) 0.002(4) 0.000(5)
C7 0.071(7) 0.115(11) 0.239(18) -0.015(10) 0.006(9) -0.021(7)
C8 0.058(5) 0.088(7) 0.070(5) 0.003(5) 0.011(4) -0.007(5)
C9 0.050(5) 0.071(5) 0.080(5) 0.004(4) -0.008(4) 0.001(4)
C10 0.057(5) 0.062(5) 0.061(5) 0.008(4) -0.001(4) -0.003(4)
C11 0.074(6) 0.081(6) 0.103(7) 0.003(6) 0.028(5) -0.010(5)
C12 0.067(6) 0.070(6) 0.161(11) -0.001(7) 0.024(7) -0.024(5)
C13 0.056(5) 0.061(5) 0.066(5) 0.008(4) -0.004(4) 0.001(4)
C14 0.071(6) 0.069(6) 0.134(9) 0.022(6) 0.013(6) -0.012(5)
N1 0.061(5) 0.083(6) 0.098(6) 0.003(5) 0.010(4) 0.000(4)
N2 0.073(5) 0.084(5) 0.089(5) 0.006(5) 0.016(4) -0.019(5)
N3 0.066(5) 0.090(6) 0.123(7) -0.004(5) 0.019(5) -0.013(4)
N4 0.049(4) 0.063(4) 0.075(4) 0.003(3) 0.005(3) -0.005(3)
N5 0.108(6) 0.075(5) 0.057(4) -0.010(5) -0.003(4) -0.014(5)
N6 0.089(6) 0.065(5) 0.075(5) 0.003(4) 0.010(5) -0.009(4)
O2 0.104(5) 0.089(5) 0.050(3) 0.008(3) 0.016(3) 0.007(3)
O3 0.225(11) 0.124(7) 0.061(4) 0.026(5) 0.000(5) 0.017(7)
O4 0.131(6) 0.087(5) 0.077(4) -0.028(4) 0.017(4) -0.009(5)
O5 0.078(4) 0.077(4) 0.081(4) 0.002(3) 0.016(3) -0.010(3)
O6 0.100(5) 0.109(6) 0.097(5) 0.016(5) -0.009(4) -0.005(5)
O7 0.129(6) 0.081(4) 0.091(4) 0.013(4) -0.009(4) -0.044(4)
Pb1 0.05910(18) 0.05889(17) 0.05883(17) 0.00023(18) 0.00969(12) -0.00742(18)
O1 0.143(6) 0.075(4) 0.060(3) -0.008(3) 0.011(4) 0.028(4)

_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 N1 1.310(12) . ?
C1 C2 1.389(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.330(13) . ?
C3 C6 1.507(12) . ?
C4 C5 1.405(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.331(12) . ?
C5 H5 0.9300 . ?
C6 N3 1.268(12) . ?
C6 C7 1.513(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N2 1.313(11) . ?
C8 C9 1.390(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(11) . ?
C10 C13 1.495(11) . ?
C11 C12 1.349(13) . ?
C11 H11 0.9300 . ?
C12 N2 1.370(13) . ?
C12 H12 0.9300 . ?
C13 N4 1.247(10) . ?
C13 C14 1.545(11) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N1 Pb1 2.619(7) . ?
N2 Pb1 2.666(7) . ?
N3 N3 1.450(15) 3_566 ?
N4 N4 1.389(12) 3_675 ?
N5 O4 1.218(10) . ?
N5 O3 1.219(10) . ?
N5 O2 1.247(9) . ?
N6 O7 1.238(9) . ?
N6 O5 1.245(9) . ?
N6 O6 1.262(10) . ?
O2 Pb1 2.626(6) . ?
O5 Pb1 2.679(6) . ?
Pb1 O1 2.496(6) . ?
O1 H1A 0.841(13) . ?
O1 H1B 0.828(14) . ?

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
N1 C1 C2 123.6(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.0(9) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 116.3(9) . . ?
C4 C3 C6 121.9(8) . . ?
C2 C3 C6 121.8(9) . . ?
C3 C4 C5 122.4(10) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N1 C5 C4 120.5(10) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N3 C6 C3 113.0(8) . . ?
N3 C6 C7 127.4(10) . . ?
C3 C6 C7 119.5(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 123.8(9) . . ?
N2 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 117.1(8) . . ?
C9 C10 C13 123.3(8) . . ?
C11 C10 C13 119.6(8) . . ?
C12 C11 C10 120.2(10) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 N2 122.3(10) . . ?
C11 C12 H12 118.8 . . ?
N2 C12 H12 118.8 . . ?
N4 C13 C10 116.4(7) . . ?
N4 C13 C14 126.4(8) . . ?
C10 C13 C14 117.1(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C5 117.0(9) . . ?
C1 N1 Pb1 118.6(6) . . ?
C5 N1 Pb1 124.2(7) . . ?
C8 N2 C12 117.3(8) . . ?
C8 N2 Pb1 127.7(6) . . ?
C12 N2 Pb1 114.8(7) . . ?
C6 N3 N3 111.5(11) . 3_566 ?
C13 N4 N4 116.1(9) . 3_675 ?
O4 N5 O3 121.5(8) . . ?
O4 N5 O2 119.2(8) . . ?
O3 N5 O2 119.3(9) . . ?
O7 N6 O5 119.9(8) . . ?
O7 N6 O6 120.9(9) . . ?
O5 N6 O6 119.1(8) . . ?
N5 O2 Pb1 101.0(6) . . ?
N6 O5 Pb1 98.6(5) . . ?
O1 Pb1 N1 82.0(3) . . ?
O1 Pb1 O2 67.01(19) . . ?
N1 Pb1 O2 78.2(2) . . ?
O1 Pb1 N2 91.5(3) . . ?
N1 Pb1 N2 152.8(3) . . ?
O2 Pb1 N2 75.0(2) . . ?
O1 Pb1 O5 81.96(19) . . ?
N1 Pb1 O5 82.6(2) . . ?
O2 Pb1 O5 145.33(18) . . ?
N2 Pb1 O5 122.7(2) . . ?
Pb1 O1 H1A 121.8(13) . . ?
Pb1 O1 H1B 119.1(12) . . ?
H1A O1 H1B 107.2(18) . . ?

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
N1 C1 C2 C3 1.6(17) . . . . ?
C1 C2 C3 C4 1.2(15) . . . . ?
C1 C2 C3 C6 179.9(8) . . . . ?
C2 C3 C4 C5 -1.9(16) . . . . ?
C6 C3 C4 C5 179.4(10) . . . . ?
C3 C4 C5 N1 -0.1(18) . . . . ?
C4 C3 C6 N3 -0.4(14) . . . . ?
C2 C3 C6 N3 -179.0(9) . . . . ?
C4 C3 C6 C7 176.5(11) . . . . ?
C2 C3 C6 C7 -2.1(15) . . . . ?
N2 C8 C9 C10 -0.5(13) . . . . ?
C8 C9 C10 C11 0.7(12) . . . . ?
C8 C9 C10 C13 -179.2(7) . . . . ?
C9 C10 C11 C12 0.1(15) . . . . ?
C13 C10 C11 C12 180.0(9) . . . . ?
C10 C11 C12 N2 -1.1(18) . . . . ?
C9 C10 C13 N4 177.5(8) . . . . ?
C11 C10 C13 N4 -2.4(11) . . . . ?
C9 C10 C13 C14 -0.6(11) . . . . ?
C11 C10 C13 C14 179.5(9) . . . . ?
C2 C1 N1 C5 -3.6(16) . . . . ?
C2 C1 N1 Pb1 171.3(8) . . . . ?
C4 C5 N1 C1 2.8(16) . . . . ?
C4 C5 N1 Pb1 -171.8(8) . . . . ?
C9 C8 N2 C12 -0.5(15) . . . . ?
C9 C8 N2 Pb1 175.0(6) . . . . ?
C11 C12 N2 C8 1.3(17) . . . . ?
C11 C12 N2 Pb1 -174.8(9) . . . . ?
C3 C6 N3 N3 179.4(9) . . . 3_566 ?
C7 C6 N3 N3 2.8(18) . . . 3_566 ?
C10 C13 N4 N4 179.9(7) . . . 3_675 ?
C14 C13 N4 N4 -2.2(14) . . . 3_675 ?
O4 N5 O2 Pb1 13.4(10) . . . . ?
O3 N5 O2 Pb1 -168.6(9) . . . . ?
O7 N6 O5 Pb1 14.1(9) . . . . ?
O6 N6 O5 Pb1 -161.7(7) . . . . ?
C1 N1 Pb1 O1 -144.8(8) . . . . ?
C5 N1 Pb1 O1 29.7(8) . . . . ?
C1 N1 Pb1 O2 147.1(8) . . . . ?
C5 N1 Pb1 O2 -38.3(8) . . . . ?
C1 N1 Pb1 N2 137.7(8) . . . . ?
C5 N1 Pb1 N2 -47.7(11) . . . . ?
C1 N1 Pb1 O5 -61.9(8) . . . . ?
C5 N1 Pb1 O5 112.6(9) . . . . ?
N5 O2 Pb1 O1 167.6(6) . . . . ?
N5 O2 Pb1 N1 -106.2(6) . . . . ?
N5 O2 Pb1 N2 69.4(6) . . . . ?
N5 O2 Pb1 O5 -164.1(5) . . . . ?
C8 N2 Pb1 O1 -18.4(8) . . . . ?
C12 N2 Pb1 O1 157.1(8) . . . . ?
C8 N2 Pb1 N1 56.8(10) . . . . ?
C12 N2 Pb1 N1 -127.7(8) . . . . ?
C8 N2 Pb1 O2 47.3(8) . . . . ?
C12 N2 Pb1 O2 -137.2(8) . . . . ?
C8 N2 Pb1 O5 -99.8(8) . . . . ?
C12 N2 Pb1 O5 75.7(8) . . . . ?
N6 O5 Pb1 O1 -88.0(5) . . . . ?
N6 O5 Pb1 N1 -170.9(5) . . . . ?
N6 O5 Pb1 O2 -114.2(5) . . . . ?
N6 O5 Pb1 N2 -1.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O3 0.841(13) 2.076(16) 2.772(10) 139.8(19) 1_556
O1 H1B O3 0.828(14) 2.211(18) 2.891(11) 139(2) 4_576

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.116