# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LTP
_database_code_depnum_ccdc_archive 'CCDC 2005783'
loop_
_audit_author_name
_audit_author_address
'Chao Shi'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'N4 O12 Pb, 2(C6 H12 N)'
_chemical_formula_sum            'C12 H24 N6 O12 Pb'
_chemical_formula_weight         651.57

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.9554(2)
_cell_length_b                   22.6284(6)
_cell_length_c                   13.8537(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.584(2)
_cell_angle_gamma                90
_cell_volume                     2179.60(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8746
_cell_measurement_theta_min      2.3180
_cell_measurement_theta_max      29.9660

_exptl_crystal_description       block
_exptl_crystal_colour            clourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.228
_exptl_absorpt_coefficient_mu    7.811
_shelx_estimated_absorpt_T_min   0.121
_shelx_estimated_absorpt_T_max   0.384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17136
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.724
_diffrn_reflns_theta_max         31.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7271
_reflns_number_gt                4756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg, 2014)'
_computing_publication_material  'Word 2018'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.5665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00082(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6078
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.71978(2) 0.73962(2) 0.34969(2) 0.03988(5) Uani 1 1 d . . . . .
O1 O 0.6304(5) 0.64443(13) 0.2615(2) 0.0863(10) Uani 1 1 d . . . . .
O2 O 0.7723(6) 0.61330(18) 0.3884(3) 0.0966(12) Uani 1 1 d . . . . .
O3 O 0.6380(7) 0.55285(16) 0.2880(3) 0.1258(16) Uani 1 1 d . . . . .
O4 O 0.3511(5) 0.75792(13) 0.3098(2) 0.0677(8) Uani 1 1 d . . . . .
O5 O 0.4087(4) 0.70580(15) 0.4349(2) 0.0774(9) Uani 1 1 d . . . . .
O6 O 0.1192(4) 0.72611(18) 0.3981(3) 0.0912(11) Uani 1 1 d . . . . .
O7 O 0.7338(5) 0.85808(16) 0.3221(2) 0.0886(11) Uani 1 1 d . . . . .
O8 O 0.6031(5) 0.83269(14) 0.4525(2) 0.0815(9) Uani 1 1 d . . . . .
O9 O 0.6156(7) 0.92321(16) 0.4164(3) 0.1272(16) Uani 1 1 d . . . . .
O10 O 0.6234(5) 0.75660(13) 0.1623(2) 0.0692(8) Uani 1 1 d . . . . .
O11 O 0.8028(5) 0.78996(17) 0.04997(18) 0.0804(10) Uani 1 1 d . . . . .
O12 O 0.9258(4) 0.76789(13) 0.18893(19) 0.0633(7) Uani 1 1 d . . . . .
N1 N 0.6803(5) 0.60238(17) 0.3151(3) 0.0634(9) Uani 1 1 d . . . . .
N2 N 0.2886(4) 0.73039(14) 0.3804(2) 0.0501(7) Uani 1 1 d . . . . .
N3 N 0.6506(5) 0.87255(17) 0.3965(3) 0.0659(9) Uani 1 1 d . . . . .
N4 N 0.7829(4) 0.77076(14) 0.1318(2) 0.0483(7) Uani 1 1 d . . . . .
N5 N 0.3844(5) 0.6154(2) 0.1047(2) 0.0750(11) Uani 1 1 d . . . . .
H5A H 0.463851 0.613632 0.156052 0.090 Uiso 1 1 calc R U . . .
H5B H 0.448256 0.626278 0.052794 0.090 Uiso 1 1 calc R U . . .
C1 C 0.1677(11) 0.5568(3) 0.1805(5) 0.129(3) Uani 1 1 d . . . . .
H1A H 0.244646 0.538121 0.231391 0.155 Uiso 1 1 calc R U . . .
H1B H 0.048857 0.534899 0.170820 0.155 Uiso 1 1 calc R U . . .
C2 C 0.1295(10) 0.6203(4) 0.2031(6) 0.143(3) Uani 1 1 d . . . . .
H2A H -0.007465 0.628136 0.205508 0.171 Uiso 1 1 calc R U . . .
H2B H 0.190393 0.631742 0.264164 0.171 Uiso 1 1 calc R U . . .
C3 C 0.1079(10) 0.6418(4) 0.0293(7) 0.172(4) Uani 1 1 d . . . . .
H3A H -0.028011 0.649432 0.037011 0.206 Uiso 1 1 calc R U . . .
H3B H 0.154939 0.666831 -0.021747 0.206 Uiso 1 1 calc R U . . .
C4 C 0.1422(11) 0.5788(4) 0.0079(5) 0.140(3) Uani 1 1 d . . . . .
H4A H 0.202101 0.573914 -0.054033 0.167 Uiso 1 1 calc R U . . .
H4B H 0.023555 0.556305 0.008135 0.167 Uiso 1 1 calc R U . . .
C5 C 0.2755(10) 0.5610(2) 0.0895(4) 0.0971(18) Uani 1 1 d . . . . .
H5 H 0.354787 0.526372 0.075939 0.117 Uiso 1 1 calc R U . . .
C6 C 0.2173(8) 0.6518(2) 0.1207(5) 0.106(2) Uani 1 1 d . . . . .
H6C H 0.247308 0.693450 0.133648 0.127 Uiso 1 1 calc R U . . .
N6 N 0.2082(5) 0.65132(15) 0.5929(3) 0.0726(12) Uani 1 1 d . . . . .
H6A H 0.274146 0.670805 0.548903 0.087 Uiso 1 1 calc R U . . .
H6B H 0.121026 0.674941 0.618624 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3039(9) 0.5629(3) 0.5273(3) 0.0917(17) Uani 1 1 d . . . . .
H7A H 0.284979 0.520482 0.528580 0.110 Uiso 1 1 calc R U . . .
H7B H 0.343435 0.574577 0.463473 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4477(6) 0.5819(2) 0.6030(4) 0.0806(14) Uani 1 1 d . . . . .
H8A H 0.553876 0.602918 0.574659 0.097 Uiso 1 1 calc R U . . .
H8B H 0.497844 0.548254 0.638999 0.097 Uiso 1 1 calc R U . . .
C9 C 0.1889(9) 0.5883(2) 0.7217(3) 0.0876(17) Uani 1 1 d . . . . .
H9A H 0.246865 0.554197 0.753335 0.105 Uiso 1 1 calc R U . . .
H9B H 0.130171 0.613051 0.769876 0.105 Uiso 1 1 calc R U . . .
C10 C 0.0451(7) 0.5699(2) 0.6460(4) 0.0948(18) Uani 1 1 d . . . . .
H10A H -0.080862 0.586144 0.658550 0.114 Uiso 1 1 calc R U . . .
H10B H 0.035609 0.527208 0.642171 0.114 Uiso 1 1 calc R U . . .
C11 C 0.1241(8) 0.5952(3) 0.5552(4) 0.0873(16) Uani 1 1 d . . . . .
H11 H 0.028796 0.600215 0.502463 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3341(7) 0.6221(2) 0.6667(3) 0.0710(12) Uani 1 1 d . . . . .
H12A H 0.412653 0.649333 0.706168 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.545(3) . ?
Pb1 O5 2.608(3) . ?
Pb1 O4 2.641(3) . ?
Pb1 O8 2.681(3) . ?
Pb1 O10 2.691(3) . ?
Pb1 O7 2.710(4) . ?
Pb1 O12 2.756(3) . ?
Pb1 O6 2.857(3) 1_655 ?
Pb1 O11 2.897(3) 4_576 ?
Pb1 O2 2.929(4) . ?
O1 N1 1.251(4) . ?
O2 N1 1.210(5) . ?
O3 N1 1.216(5) . ?
O4 N2 1.247(4) . ?
O5 N2 1.242(4) . ?
O6 N2 1.214(4) . ?
O7 N3 1.241(5) . ?
O8 N3 1.240(4) . ?
O9 N3 1.205(5) . ?
O10 N4 1.240(4) . ?
O11 N4 1.225(4) . ?
O12 N4 1.255(4) . ?
N5 C6 1.447(7) . ?
N5 C5 1.457(7) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
C1 C5 1.487(8) . ?
C1 C2 1.497(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C6 1.492(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.475(10) . ?
C3 C6 1.477(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.498(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C12 1.484(6) . ?
N6 C11 1.487(7) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
C7 C8 1.492(7) . ?
C7 C11 1.507(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C12 1.506(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.488(7) . ?
C9 C12 1.492(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.499(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C12 H12A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O5 76.95(12) . . ?
O1 Pb1 O4 79.01(11) . . ?
O5 Pb1 O4 47.75(8) . . ?
O1 Pb1 O8 147.82(12) . . ?
O5 Pb1 O8 73.91(11) . . ?
O4 Pb1 O8 71.41(11) . . ?
O1 Pb1 O10 66.83(9) . . ?
O5 Pb1 O10 106.91(9) . . ?
O4 Pb1 O10 63.98(9) . . ?
O8 Pb1 O10 109.23(10) . . ?
O1 Pb1 O7 141.14(10) . . ?
O5 Pb1 O7 112.81(10) . . ?
O4 Pb1 O7 81.60(10) . . ?
O8 Pb1 O7 46.41(9) . . ?
O10 Pb1 O7 74.43(10) . . ?
O1 Pb1 O12 86.22(10) . . ?
O5 Pb1 O12 152.88(9) . . ?
O4 Pb1 O12 108.55(9) . . ?
O8 Pb1 O12 114.75(9) . . ?
O10 Pb1 O12 46.25(9) . . ?
O7 Pb1 O12 68.58(9) . . ?
O1 Pb1 O6 104.21(12) . 1_655 ?
O5 Pb1 O6 132.52(9) . 1_655 ?
O4 Pb1 O6 176.78(11) . 1_655 ?
O8 Pb1 O6 105.43(12) . 1_655 ?
O10 Pb1 O6 117.18(10) . 1_655 ?
O7 Pb1 O6 95.76(11) . 1_655 ?
O12 Pb1 O6 71.99(9) . 1_655 ?
O1 Pb1 O11 107.69(10) . 4_576 ?
O5 Pb1 O11 69.18(9) . 4_576 ?
O4 Pb1 O11 113.78(9) . 4_576 ?
O8 Pb1 O11 74.22(9) . 4_576 ?
O10 Pb1 O11 174.19(9) . 4_576 ?
O7 Pb1 O11 110.90(11) . 4_576 ?
O12 Pb1 O11 137.15(9) . 4_576 ?
O6 Pb1 O11 65.37(9) 1_655 4_576 ?
O1 Pb1 O2 44.74(9) . . ?
O5 Pb1 O2 74.44(11) . . ?
O4 Pb1 O2 107.87(10) . . ?
O8 Pb1 O2 135.03(10) . . ?
O10 Pb1 O2 110.03(10) . . ?
O7 Pb1 O2 170.50(11) . . ?
O12 Pb1 O2 108.03(10) . . ?
O6 Pb1 O2 74.75(11) 1_655 . ?
O11 Pb1 O2 65.08(10) 4_576 . ?
N1 O1 Pb1 107.4(2) . . ?
N1 O2 Pb1 89.1(2) . . ?
N2 O4 Pb1 96.6(2) . . ?
N2 O5 Pb1 98.37(19) . . ?
N3 O7 Pb1 97.1(2) . . ?
N3 O8 Pb1 98.6(2) . . ?
N4 O10 Pb1 99.4(2) . . ?
N4 O12 Pb1 95.8(2) . . ?
O2 N1 O3 124.4(4) . . ?
O2 N1 O1 118.3(4) . . ?
O3 N1 O1 117.2(4) . . ?
O6 N2 O5 118.7(3) . . ?
O6 N2 O4 124.0(3) . . ?
O5 N2 O4 117.2(3) . . ?
O9 N3 O8 119.4(4) . . ?
O9 N3 O7 122.9(4) . . ?
O8 N3 O7 117.8(4) . . ?
O11 N4 O10 122.1(3) . . ?
O11 N4 O12 119.6(3) . . ?
O10 N4 O12 118.2(3) . . ?
C6 N5 C5 95.0(4) . . ?
C6 N5 H5A 112.7 . . ?
C5 N5 H5A 112.7 . . ?
C6 N5 H5B 112.7 . . ?
C5 N5 H5B 112.7 . . ?
H5A N5 H5B 110.2 . . ?
C5 C1 C2 102.3(5) . . ?
C5 C1 H1A 111.3 . . ?
C2 C1 H1A 111.3 . . ?
C5 C1 H1B 111.3 . . ?
C2 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C6 C2 C1 102.7(5) . . ?
C6 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C6 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C4 C3 C6 103.8(5) . . ?
C4 C3 H3A 111.0 . . ?
C6 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C6 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 102.0(5) . . ?
C3 C4 H4A 111.4 . . ?
C5 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
C5 C4 H4B 111.4 . . ?
H4A C4 H4B 109.2 . . ?
N5 C5 C1 101.8(4) . . ?
N5 C5 C4 101.0(4) . . ?
C1 C5 C4 110.0(6) . . ?
N5 C5 H5 114.2 . . ?
C1 C5 H5 114.2 . . ?
C4 C5 H5 114.2 . . ?
N5 C6 C3 100.2(6) . . ?
N5 C6 C2 101.1(5) . . ?
C3 C6 C2 111.8(6) . . ?
N5 C6 H6C 114.1 . . ?
C3 C6 H6C 114.1 . . ?
C2 C6 H6C 114.1 . . ?
C12 N6 C11 94.6(3) . . ?
C12 N6 H6A 112.8 . . ?
C11 N6 H6A 112.8 . . ?
C12 N6 H6B 112.8 . . ?
C11 N6 H6B 112.8 . . ?
H6A N6 H6B 110.3 . . ?
C8 C7 C11 103.0(4) . . ?
C8 C7 H7A 111.2 . . ?
C11 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C11 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C7 C8 C12 103.5(4) . . ?
C7 C8 H8A 111.1 . . ?
C12 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
C12 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 C12 103.6(4) . . ?
C10 C9 H9A 111.0 . . ?
C12 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C12 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C9 C10 C11 103.3(4) . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
N6 C11 C10 100.4(4) . . ?
N6 C11 C7 100.5(4) . . ?
C10 C11 C7 110.9(5) . . ?
N6 C11 H11 114.4 . . ?
C10 C11 H11 114.4 . . ?
C7 C11 H11 114.4 . . ?
N6 C12 C9 100.7(4) . . ?
N6 C12 C8 100.0(4) . . ?
C9 C12 C8 111.3(4) . . ?
N6 C12 H12A 114.4 . . ?
C9 C12 H12A 114.4 . . ?
C8 C12 H12A 114.4 . . ?

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
Pb1 O2 N1 O3 -176.7(5) . . . . ?
Pb1 O2 N1 O1 5.9(4) . . . . ?
Pb1 O1 N1 O2 -7.1(5) . . . . ?
Pb1 O1 N1 O3 175.3(4) . . . . ?
Pb1 O5 N2 O6 -178.2(3) . . . . ?
Pb1 O5 N2 O4 2.2(4) . . . . ?
Pb1 O4 N2 O6 178.3(4) . . . . ?
Pb1 O4 N2 O5 -2.1(4) . . . . ?
Pb1 O8 N3 O9 177.8(4) . . . . ?
Pb1 O8 N3 O7 -2.6(4) . . . . ?
Pb1 O7 N3 O9 -177.8(4) . . . . ?
Pb1 O7 N3 O8 2.6(4) . . . . ?
Pb1 O10 N4 O11 -170.7(3) . . . . ?
Pb1 O10 N4 O12 5.7(4) . . . . ?
Pb1 O12 N4 O11 170.9(3) . . . . ?
Pb1 O12 N4 O10 -5.5(3) . . . . ?
C5 C1 C2 C6 1.1(8) . . . . ?
C6 C3 C4 C5 -2.0(8) . . . . ?
C6 N5 C5 C1 -56.6(6) . . . . ?
C6 N5 C5 C4 56.7(6) . . . . ?
C2 C1 C5 N5 34.3(7) . . . . ?
C2 C1 C5 C4 -72.1(7) . . . . ?
C3 C4 C5 N5 -33.9(7) . . . . ?
C3 C4 C5 C1 73.1(7) . . . . ?
C5 N5 C6 C3 -57.8(5) . . . . ?
C5 N5 C6 C2 57.0(5) . . . . ?
C4 C3 C6 N5 37.5(7) . . . . ?
C4 C3 C6 C2 -69.0(8) . . . . ?
C1 C2 C6 N5 -36.5(7) . . . . ?
C1 C2 C6 C3 69.4(8) . . . . ?
C11 C7 C8 C12 0.9(5) . . . . ?
C12 C9 C10 C11 0.1(6) . . . . ?
C12 N6 C11 C10 56.6(4) . . . . ?
C12 N6 C11 C7 -57.2(4) . . . . ?
C9 C10 C11 N6 -35.7(5) . . . . ?
C9 C10 C11 C7 69.9(6) . . . . ?
C8 C7 C11 N6 35.2(5) . . . . ?
C8 C7 C11 C10 -70.4(6) . . . . ?
C11 N6 C12 C9 -56.6(4) . . . . ?
C11 N6 C12 C8 57.5(4) . . . . ?
C10 C9 C12 N6 35.6(5) . . . . ?
C10 C9 C12 C8 -69.7(5) . . . . ?
C7 C8 C12 N6 -36.7(5) . . . . ?
C7 C8 C12 C9 69.0(5) . . . . ?

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
_geom_hbond_publ_flag
N5 H5A O1 0.89 1.97 2.806(5) 156.7 . yes
N5 H5A O3 0.89 2.57 3.364(6) 149.8 . yes
N5 H5A N1 0.89 2.65 3.534(5) 175.4 . yes
N5 H5B O8 0.89 2.01 2.884(5) 167.3 4_575 yes
N5 H5B O9 0.89 2.51 3.222(5) 137.4 4_575 yes
N5 H5B N3 0.89 2.61 3.480(5) 164.5 4_575 yes
C5 H5 O9 0.98 2.35 3.211(6) 146.8 2_645 yes
N6 H6A O5 0.89 2.02 2.903(4) 171.4 . yes
N6 H6A O6 0.89 2.64 3.230(5) 124.8 . yes
N6 H6B O11 0.89 2.51 3.159(5) 129.9 4_476 yes
N6 H6B O12 0.89 2.13 3.019(4) 175.9 4_476 yes
N6 H6B N4 0.89 2.66 3.498(4) 156.5 4_476 yes
C9 H9A O3 0.97 2.62 3.418(6) 139.7 3_666 yes
C11 H11 O2 0.98 2.37 3.344(6) 173.6 1_455 yes
C12 H12A O4 0.98 2.59 3.362(5) 136.2 4_576 yes

_refine_diff_density_max         0.751
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_HTP
_database_code_depnum_ccdc_archive 'CCDC 2005784'
loop_
_audit_author_name
_audit_author_address
'Chao Shi'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'N4 O12 Pb, 2(C6 H12 N)'
_chemical_formula_sum            'C12 H24 N6 O12 Pb'
_chemical_formula_weight         651.57

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.8961(9)
_cell_length_b                   6.8961(9)
_cell_length_c                   23.195(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1103.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    1300
_cell_measurement_theta_min      3.0660
_cell_measurement_theta_max      23.7320

_exptl_crystal_description       block
_exptl_crystal_colour            clourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.199
_exptl_absorpt_coefficient_mu    7.717
_shelx_estimated_absorpt_T_min   0.166
_shelx_estimated_absorpt_T_max   0.523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.172
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2373
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.082
_diffrn_reflns_theta_max         31.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             585
_reflns_number_gt                417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg, 2014)'
_computing_publication_material  'Word 2018'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         504
_refine_ls_number_parameters     84
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5000 -0.5000 0.6817(11) 0.219(10) Uani 1 8 d S TU P . .
O3 O 0.5000 -0.655(6) 0.6021(9) 0.31(3) Uani 0.5 2 d S TU P . .
N3 N 0.5000 -0.5000 0.6296(15) 0.184(8) Uani 1 8 d S TU P . .
Pb Pb 0.5000 -0.5000 0.5000 0.0858(4) Uani 1 16 d S TU P . .
C6 C 1.080(8) -0.110(6) 0.6325(16) 0.144(15) Uani 0.125 1 d G U P A -1
C2 C 1.190(8) -0.018(9) 0.6814(17) 0.135(19) Uani 0.125 1 d G U P A -1
H2B H 1.3203 0.0168 0.6695 0.100 Uiso 0.125 1 d G U P A -1
H2A H 1.1973 -0.1050 0.7147 0.100 Uiso 0.125 1 d G U P A -1
C5 C 1.071(9) 0.158(9) 0.6950(19) 0.15(2) Uani 0.125 1 d G U P A -1
H5A H 1.0232 0.1546 0.7347 0.100 Uiso 0.125 1 d G U P A -1
H5B H 1.1445 0.2760 0.6891 0.100 Uiso 0.125 1 d G U P A -1
C9 C 0.910(8) 0.142(8) 0.6529(17) 0.156(18) Uani 0.125 1 d G U P A -1
C10 C 0.893(10) -0.198(8) 0.654(3) 0.17(2) Uani 0.125 1 d G U P A -1
H6 H 1.1582 -0.1969 0.6081 0.100 Uiso 0.125 1 d G U P A -1
N12 N 1.005(8) 0.061(7) 0.6020(12) 0.137(17) Uani 0.125 1 d G U P A -1
C13 C 0.780(8) -0.022(12) 0.667(2) 0.17(2) Uani 0.125 1 d G U P A -1
H9 H 0.8422 0.2644 0.6455 0.100 Uiso 0.125 1 d G U P A -1
H10B H 0.8311 -0.2762 0.6242 0.100 Uiso 0.125 1 d G U P A -1
H10A H 0.9131 -0.2763 0.6885 0.100 Uiso 0.125 1 d G U P A -1
H12A H 1.0989 0.1367 0.5882 0.100 Uiso 0.125 1 d G U P A -1
H12B H 0.9220 0.0302 0.5737 0.100 Uiso 0.125 1 d G U P A -1
H13A H 0.7434 -0.0185 0.7076 0.100 Uiso 0.125 1 d G U P A -1
H13B H 0.6638 -0.0170 0.6433 0.100 Uiso 0.125 1 d G U P A -1
N1_1 N 0.5000 0.0000 0.5000 0.210(13) Uani 1 8 d DS TU P . .
O1_1 O 0.629(4) 0.127(3) 0.5000 0.165(11) Uani 0.25 2 d DS TU P . .
O2_1 O 0.363(5) 0.0000 0.5345(18) 0.26(2) Uani 0.25 2 d DS TU P . .
O3_1 O 0.5000 -0.137(4) 0.4649(13) 0.205(16) Uani 0.25 2 d DS TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 N3 1.21(4) . ?
O3 N3 1.25(4) . ?
O3 Pb 2.60(2) . ?
N3 O3 1.25(4) 24_645 ?
N3 O3 1.25(4) 4_655 ?
N3 O3 1.25(4) 23 ?
N3 O3 1.25(4) 3_545 ?
N3 O3 1.25(4) 2_645 ?
Pb O3 2.60(2) 19_656 ?
Pb O3 2.60(2) 18_556 ?
Pb O3 2.60(2) 2_645 ?
Pb O3 2.60(2) 20_546 ?
Pb O3 2.60(2) 17_646 ?
Pb O3 2.60(2) 23 ?
Pb O3 2.60(2) 3_545 ?
Pb O3 2.60(2) 4_655 ?
Pb O3 2.60(2) 24_645 ?
Pb O3_1 2.63(3) 5_656 ?
Pb O3_1 2.63(3) . ?
C6 N12 1.4664 . ?
C6 C2 1.5030 . ?
C6 C10 1.5121 . ?
C2 C5 1.4995 . ?
C5 C9 1.4830 . ?
C9 N12 1.4621 . ?
C9 C13 1.4766 . ?
C10 C13 1.4708 . ?
N1_1 O2_1 1.240(15) 6_556 ?
N1_1 O2_1 1.240(15) . ?
N1_1 O2_1 1.240(15) 2_655 ?
N1_1 O2_1 1.240(15) 17_656 ?
N1_1 O1_1 1.244(15) 17_656 ?
N1_1 O1_1 1.244(15) 21 ?
N1_1 O1_1 1.244(15) 5_656 ?
N1_1 O1_1 1.244(15) . ?
N1_1 O3_1 1.246(15) . ?
N1_1 O3_1 1.246(15) 5_656 ?
N1_1 O3_1 1.246(15) 17_656 ?
N1_1 O3_1 1.246(15) 2_655 ?
O1_1 O2_1 1.19(3) 17_656 ?
O1_1 O2_1 1.19(3) 2_655 ?
O1_1 O3_1 1.21(3) 2_655 ?
O1_1 O3_1 1.21(3) 17_656 ?
O1_1 O1_1 1.75(5) 21 ?
O1_1 O1_1 1.77(5) 5_656 ?
O1_1 Pb 2.72(3) 1_565 ?
O2_1 O1_1 1.19(3) 17_656 ?
O2_1 O1_1 1.19(3) 5_656 ?
O2_1 O3_1 1.34(3) 5_656 ?
O2_1 O3_1 1.34(3) 17_656 ?
O2_1 O2_1 1.60(8) 6_556 ?
O3_1 O1_1 1.21(3) 21 ?
O3_1 O1_1 1.21(3) 17_656 ?
O3_1 O2_1 1.34(3) 6_556 ?
O3_1 O2_1 1.34(3) 17_656 ?
O3_1 O3_1 1.63(6) 5_656 ?

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
N3 O3 Pb 96(2) . . ?
O2 N3 O3 120.8(18) . 24_645 ?
O2 N3 O3 120.8(18) . . ?
O3 N3 O3 74.8(16) 24_645 . ?
O2 N3 O3 120.8(18) . 4_655 ?
O3 N3 O3 0(3) 24_645 4_655 ?
O3 N3 O3 74.8(16) . 4_655 ?
O2 N3 O3 120.8(18) . 23 ?
O3 N3 O3 118(4) 24_645 23 ?
O3 N3 O3 74.8(16) . 23 ?
O3 N3 O3 118(4) 4_655 23 ?
O2 N3 O3 120.8(18) . 3_545 ?
O3 N3 O3 118(4) 24_645 3_545 ?
O3 N3 O3 74.8(16) . 3_545 ?
O3 N3 O3 118(4) 4_655 3_545 ?
O3 N3 O3 0.0(16) 23 3_545 ?
O2 N3 O3 120.8(18) . 2_645 ?
O3 N3 O3 74.8(16) 24_645 2_645 ?
O3 N3 O3 118(4) . 2_645 ?
O3 N3 O3 74.8(16) 4_655 2_645 ?
O3 N3 O3 74.8(16) 23 2_645 ?
O3 N3 O3 74.8(16) 3_545 2_645 ?
O3 Pb O3 33.9(12) 19_656 18_556 ?
O3 Pb O3 146.1(12) 19_656 2_645 ?
O3 Pb O3 180.0 18_556 2_645 ?
O3 Pb O3 48.6(18) 19_656 20_546 ?
O3 Pb O3 33.9(12) 18_556 20_546 ?
O3 Pb O3 146.1(13) 2_645 20_546 ?
O3 Pb O3 33.9(12) 19_656 17_646 ?
O3 Pb O3 48.6(18) 18_556 17_646 ?
O3 Pb O3 131.4(18) 2_645 17_646 ?
O3 Pb O3 33.9(12) 20_546 17_646 ?
O3 Pb O3 180.0 19_656 23 ?
O3 Pb O3 146.1(12) 18_556 23 ?
O3 Pb O3 33.9(12) 2_645 23 ?
O3 Pb O3 131.4(18) 20_546 23 ?
O3 Pb O3 146.1(12) 17_646 23 ?
O3 Pb O3 180.0 19_656 3_545 ?
O3 Pb O3 146.1(12) 18_556 3_545 ?
O3 Pb O3 33.9(12) 2_645 3_545 ?
O3 Pb O3 131.4(18) 20_546 3_545 ?
O3 Pb O3 146.1(12) 17_646 3_545 ?
O3 Pb O3 0.0(18) 23 3_545 ?
O3 Pb O3 131.4(18) 19_656 4_655 ?
O3 Pb O3 146.1(12) 18_556 4_655 ?
O3 Pb O3 33.9(12) 2_645 4_655 ?
O3 Pb O3 180.0 20_546 4_655 ?
O3 Pb O3 146.1(12) 17_646 4_655 ?
O3 Pb O3 48.6(18) 23 4_655 ?
O3 Pb O3 48.6(18) 3_545 4_655 ?
O3 Pb O3 131.4(18) 19_656 24_645 ?
O3 Pb O3 146.1(12) 18_556 24_645 ?
O3 Pb O3 33.9(12) 2_645 24_645 ?
O3 Pb O3 180.0 20_546 24_645 ?
O3 Pb O3 146.1(12) 17_646 24_645 ?
O3 Pb O3 48.6(18) 23 24_645 ?
O3 Pb O3 48.6(18) 3_545 24_645 ?
O3 Pb O3 0.0(17) 4_655 24_645 ?
O3 Pb O3 146.1(12) 19_656 . ?
O3 Pb O3 131.4(18) 18_556 . ?
O3 Pb O3 48.6(18) 2_645 . ?
O3 Pb O3 146.1(12) 20_546 . ?
O3 Pb O3 180.0 17_646 . ?
O3 Pb O3 33.9(12) 23 . ?
O3 Pb O3 33.9(12) 3_545 . ?
O3 Pb O3 33.9(12) 4_655 . ?
O3 Pb O3 33.9(12) 24_645 . ?
O3 Pb O3_1 106.4(5) 19_656 5_656 ?
O3 Pb O3_1 132.3(10) 18_556 5_656 ?
O3 Pb O3_1 47.7(10) 2_645 5_656 ?
O3 Pb O3_1 106.4(5) 20_546 5_656 ?
O3 Pb O3_1 83.7(11) 17_646 5_656 ?
O3 Pb O3_1 73.6(5) 23 5_656 ?
O3 Pb O3_1 73.6(5) 3_545 5_656 ?
O3 Pb O3_1 73.6(5) 4_655 5_656 ?
O3 Pb O3_1 73.6(5) 24_645 5_656 ?
O3 Pb O3_1 96.3(11) . 5_656 ?
O3 Pb O3_1 73.6(5) 19_656 . ?
O3 Pb O3_1 96.3(11) 18_556 . ?
O3 Pb O3_1 83.7(11) 2_645 . ?
O3 Pb O3_1 73.6(5) 20_546 . ?
O3 Pb O3_1 47.7(10) 17_646 . ?
O3 Pb O3_1 106.4(5) 23 . ?
O3 Pb O3_1 106.4(5) 3_545 . ?
O3 Pb O3_1 106.4(5) 4_655 . ?
O3 Pb O3_1 106.4(5) 24_645 . ?
O3 Pb O3_1 132.3(10) . . ?
O3_1 Pb O3_1 36.0(10) 5_656 . ?
N12 C6 C2 101.8 . . ?
N12 C6 C10 100.3 . . ?
C2 C6 C10 110.4 . . ?
C5 C2 C6 102.9 . . ?
C9 C5 C2 102.2 . . ?
N12 C9 C13 98.92(6) . . ?
N12 C9 C5 103.0 . . ?
C13 C9 C5 111.2 . . ?
C13 C10 C6 100.72(6) . . ?
C9 N12 C6 94.5 . . ?
C10 C13 C9 105.6 . . ?
O2_1 N1_1 O2_1 80(5) 6_556 . ?
O2_1 N1_1 O2_1 179.999(15) 6_556 2_655 ?
O2_1 N1_1 O2_1 100(5) . 2_655 ?
O2_1 N1_1 O2_1 100(5) 6_556 17_656 ?
O2_1 N1_1 O2_1 179.999(14) . 17_656 ?
O2_1 N1_1 O2_1 80(5) 2_655 17_656 ?
O2_1 N1_1 O1_1 57.0(17) 6_556 17_656 ?
O2_1 N1_1 O1_1 57.0(17) . 17_656 ?
O2_1 N1_1 O1_1 123.0(17) 2_655 17_656 ?
O2_1 N1_1 O1_1 123.0(17) 17_656 17_656 ?
O2_1 N1_1 O1_1 123.0(17) 6_556 21 ?
O2_1 N1_1 O1_1 123.0(17) . 21 ?
O2_1 N1_1 O1_1 57.0(16) 2_655 21 ?
O2_1 N1_1 O1_1 57.0(16) 17_656 21 ?
O1_1 N1_1 O1_1 91(3) 17_656 21 ?
O2_1 N1_1 O1_1 57.0(16) 6_556 5_656 ?
O2_1 N1_1 O1_1 57.0(16) . 5_656 ?
O2_1 N1_1 O1_1 123.0(16) 2_655 5_656 ?
O2_1 N1_1 O1_1 123.0(17) 17_656 5_656 ?
O1_1 N1_1 O1_1 89(3) 17_656 5_656 ?
O1_1 N1_1 O1_1 180.000(17) 21 5_656 ?
O2_1 N1_1 O1_1 123.0(17) 6_556 . ?
O2_1 N1_1 O1_1 123.0(17) . . ?
O2_1 N1_1 O1_1 57.0(17) 2_655 . ?
O2_1 N1_1 O1_1 57.0(17) 17_656 . ?
O1_1 N1_1 O1_1 180.0 17_656 . ?
O1_1 N1_1 O1_1 89(3) 21 . ?
O1_1 N1_1 O1_1 91(3) 5_656 . ?
O2_1 N1_1 O3_1 65.1(16) 6_556 . ?
O2_1 N1_1 O3_1 114.9(16) . . ?
O2_1 N1_1 O3_1 114.9(16) 2_655 . ?
O2_1 N1_1 O3_1 65.1(16) 17_656 . ?
O1_1 N1_1 O3_1 57.9(12) 17_656 . ?
O1_1 N1_1 O3_1 57.9(12) 21 . ?
O1_1 N1_1 O3_1 122.1(12) 5_656 . ?
O1_1 N1_1 O3_1 122.1(12) . . ?
O2_1 N1_1 O3_1 114.9(16) 6_556 5_656 ?
O2_1 N1_1 O3_1 65.1(16) . 5_656 ?
O2_1 N1_1 O3_1 65.1(16) 2_655 5_656 ?
O2_1 N1_1 O3_1 114.9(16) 17_656 5_656 ?
O1_1 N1_1 O3_1 57.9(12) 17_656 5_656 ?
O1_1 N1_1 O3_1 57.9(12) 21 5_656 ?
O1_1 N1_1 O3_1 122.1(12) 5_656 5_656 ?
O1_1 N1_1 O3_1 122.1(12) . 5_656 ?
O3_1 N1_1 O3_1 82(4) . 5_656 ?
O2_1 N1_1 O3_1 114.9(16) 6_556 17_656 ?
O2_1 N1_1 O3_1 65.1(16) . 17_656 ?
O2_1 N1_1 O3_1 65.1(16) 2_655 17_656 ?
O2_1 N1_1 O3_1 114.9(16) 17_656 17_656 ?
O1_1 N1_1 O3_1 122.1(12) 17_656 17_656 ?
O1_1 N1_1 O3_1 122.1(12) 21 17_656 ?
O1_1 N1_1 O3_1 57.9(12) 5_656 17_656 ?
O1_1 N1_1 O3_1 57.9(12) . 17_656 ?
O3_1 N1_1 O3_1 179.997(11) . 17_656 ?
O3_1 N1_1 O3_1 98(4) 5_656 17_656 ?
O2_1 N1_1 O3_1 65.1(16) 6_556 2_655 ?
O2_1 N1_1 O3_1 114.9(16) . 2_655 ?
O2_1 N1_1 O3_1 114.9(16) 2_655 2_655 ?
O2_1 N1_1 O3_1 65.1(16) 17_656 2_655 ?
O1_1 N1_1 O3_1 122.1(12) 17_656 2_655 ?
O1_1 N1_1 O3_1 122.1(12) 21 2_655 ?
O1_1 N1_1 O3_1 57.9(12) 5_656 2_655 ?
O1_1 N1_1 O3_1 57.9(12) . 2_655 ?
O3_1 N1_1 O3_1 98(4) . 2_655 ?
O3_1 N1_1 O3_1 180.0 5_656 2_655 ?
O3_1 N1_1 O3_1 82(4) 17_656 2_655 ?
O2_1 O1_1 O2_1 85(3) 17_656 2_655 ?
O2_1 O1_1 O3_1 68(3) 17_656 2_655 ?
O2_1 O1_1 O3_1 122.4(16) 2_655 2_655 ?
O2_1 O1_1 O3_1 122.4(16) 17_656 17_656 ?
O2_1 O1_1 O3_1 68(3) 2_655 17_656 ?
O3_1 O1_1 O3_1 85(3) 2_655 17_656 ?
O2_1 O1_1 N1_1 61.3(11) 17_656 . ?
O2_1 O1_1 N1_1 61.3(11) 2_655 . ?
O3_1 O1_1 N1_1 61.1(10) 2_655 . ?
O3_1 O1_1 N1_1 61.1(10) 17_656 . ?
O2_1 O1_1 O1_1 42.6(15) 17_656 21 ?
O2_1 O1_1 O1_1 42.6(15) 2_655 21 ?
O3_1 O1_1 O1_1 93.4(18) 2_655 21 ?
O3_1 O1_1 O1_1 93.4(18) 17_656 21 ?
N1_1 O1_1 O1_1 45.4(14) . 21 ?
O2_1 O1_1 O1_1 93(2) 17_656 5_656 ?
O2_1 O1_1 O1_1 93(2) 2_655 5_656 ?
O3_1 O1_1 O1_1 42.7(12) 2_655 5_656 ?
O3_1 O1_1 O1_1 42.7(12) 17_656 5_656 ?
N1_1 O1_1 O1_1 44.6(14) . 5_656 ?
O1_1 O1_1 O1_1 89.999(8) 21 5_656 ?
O2_1 O1_1 Pb 135(2) 17_656 1_565 ?
O2_1 O1_1 Pb 135(2) 2_655 1_565 ?
O3_1 O1_1 Pb 73(2) 2_655 1_565 ?
O3_1 O1_1 Pb 73(2) 17_656 1_565 ?
N1_1 O1_1 Pb 115.6(17) . 1_565 ?
O1_1 O1_1 Pb 161.0(4) 21 1_565 ?
O1_1 O1_1 Pb 71.0(4) 5_656 1_565 ?
O1_1 O2_1 O1_1 95(3) 17_656 5_656 ?
O1_1 O2_1 N1_1 61.6(11) 17_656 . ?
O1_1 O2_1 N1_1 61.6(11) 5_656 . ?
O1_1 O2_1 O3_1 56.7(19) 17_656 5_656 ?
O1_1 O2_1 O3_1 119.3(14) 5_656 5_656 ?
N1_1 O2_1 O3_1 57.7(10) . 5_656 ?
O1_1 O2_1 O3_1 119.3(14) 17_656 17_656 ?
O1_1 O2_1 O3_1 56.7(19) 5_656 17_656 ?
N1_1 O2_1 O3_1 57.7(10) . 17_656 ?
O3_1 O2_1 O3_1 90(3) 5_656 17_656 ?
O1_1 O2_1 O2_1 47.5(17) 17_656 6_556 ?
O1_1 O2_1 O2_1 47.5(17) 5_656 6_556 ?
N1_1 O2_1 O2_1 50(3) . 6_556 ?
O3_1 O2_1 O2_1 91(2) 5_656 6_556 ?
O3_1 O2_1 O2_1 91(2) 17_656 6_556 ?
O1_1 O3_1 O1_1 95(2) 21 17_656 ?
O1_1 O3_1 N1_1 61.0(9) 21 . ?
O1_1 O3_1 N1_1 61.0(9) 17_656 . ?
O1_1 O3_1 O2_1 118.2(15) 21 6_556 ?
O1_1 O3_1 O2_1 55(2) 17_656 6_556 ?
N1_1 O3_1 O2_1 57.3(10) . 6_556 ?
O1_1 O3_1 O2_1 55(2) 21 17_656 ?
O1_1 O3_1 O2_1 118.2(15) 17_656 17_656 ?
N1_1 O3_1 O2_1 57.3(10) . 17_656 ?
O2_1 O3_1 O2_1 90(3) 6_556 17_656 ?
O1_1 O3_1 O3_1 47.5(14) 21 5_656 ?
O1_1 O3_1 O3_1 47.5(14) 17_656 5_656 ?
N1_1 O3_1 O3_1 49.2(18) . 5_656 ?
O2_1 O3_1 O3_1 89(2) 6_556 5_656 ?
O2_1 O3_1 O3_1 89(2) 17_656 5_656 ?
O1_1 O3_1 Pb 81(2) 21 . ?
O1_1 O3_1 Pb 81(2) 17_656 . ?
N1_1 O3_1 Pb 121(2) . . ?
O2_1 O3_1 Pb 132(2) 6_556 . ?
O2_1 O3_1 Pb 132(2) 17_656 . ?
O3_1 O3_1 Pb 72.0(5) 5_656 . ?

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
Pb O3 N3 O2 180.000(5) . . . . ?
Pb O3 N3 O3 62.9(12) . . . 24_645 ?
Pb O3 N3 O3 62.9(12) . . . 4_655 ?
Pb O3 N3 O3 -62.9(12) . . . 23 ?
Pb O3 N3 O3 -62.9(12) . . . 3_545 ?
Pb O3 N3 O3 0.000(10) . . . 2_645 ?
N12 C6 C2 C5 34.4 . . . . ?
C10 C6 C2 C5 -71.5 . . . . ?
C6 C2 C5 C9 0.5 . . . . ?
C2 C5 C9 N12 -35.6 . . . . ?
C2 C5 C9 C13 69.5 . . . . ?
N12 C6 C10 C13 -35.9 . . . . ?
C2 C6 C10 C13 71.0 . . . . ?
C13 C9 N12 C6 -58.2 . . . . ?
C5 C9 N12 C6 56.12(5) . . . . ?
C2 C6 N12 C9 -54.92(5) . . . . ?
C10 C6 N12 C9 58.7 . . . . ?
C6 C10 C13 C9 -0.7 . . . . ?
N12 C9 C13 C10 37.1 . . . . ?
C5 C9 C13 C10 -70.7 . . . . ?
O2_1 N1_1 O1_1 O2_1 -79(5) 6_556 . . 17_656 ?
O2_1 N1_1 O1_1 O2_1 179.999(1) . . . 17_656 ?
O2_1 N1_1 O1_1 O2_1 101(5) 2_655 . . 17_656 ?
O1_1 N1_1 O1_1 O2_1 50(3) 21 . . 17_656 ?
O1_1 N1_1 O1_1 O2_1 -130(3) 5_656 . . 17_656 ?
O3_1 N1_1 O1_1 O2_1 0(4) . . . 17_656 ?
O3_1 N1_1 O1_1 O2_1 101(3) 5_656 . . 17_656 ?
O3_1 N1_1 O1_1 O2_1 180(4) 17_656 . . 17_656 ?
O3_1 N1_1 O1_1 O2_1 -79(3) 2_655 . . 17_656 ?
O2_1 N1_1 O1_1 O2_1 180.001(0) 6_556 . . 2_655 ?
O2_1 N1_1 O1_1 O2_1 79(5) . . . 2_655 ?
O2_1 N1_1 O1_1 O2_1 -101(5) 17_656 . . 2_655 ?
O1_1 N1_1 O1_1 O2_1 -50(3) 21 . . 2_655 ?
O1_1 N1_1 O1_1 O2_1 130(3) 5_656 . . 2_655 ?
O3_1 N1_1 O1_1 O2_1 -101(3) . . . 2_655 ?
O3_1 N1_1 O1_1 O2_1 0(4) 5_656 . . 2_655 ?
O3_1 N1_1 O1_1 O2_1 79(3) 17_656 . . 2_655 ?
O3_1 N1_1 O1_1 O2_1 -180(4) 2_655 . . 2_655 ?
O2_1 N1_1 O1_1 O3_1 0(4) 6_556 . . 2_655 ?
O2_1 N1_1 O1_1 O3_1 -101(3) . . . 2_655 ?
O2_1 N1_1 O1_1 O3_1 180(4) 2_655 . . 2_655 ?
O2_1 N1_1 O1_1 O3_1 79(3) 17_656 . . 2_655 ?
O1_1 N1_1 O1_1 O3_1 130(2) 21 . . 2_655 ?
O1_1 N1_1 O1_1 O3_1 -50(2) 5_656 . . 2_655 ?
O3_1 N1_1 O1_1 O3_1 79(4) . . . 2_655 ?
O3_1 N1_1 O1_1 O3_1 179.997(1) 5_656 . . 2_655 ?
O3_1 N1_1 O1_1 O3_1 -101(4) 17_656 . . 2_655 ?
O2_1 N1_1 O1_1 O3_1 101(3) 6_556 . . 17_656 ?
O2_1 N1_1 O1_1 O3_1 0(4) . . . 17_656 ?
O2_1 N1_1 O1_1 O3_1 -79(3) 2_655 . . 17_656 ?
O2_1 N1_1 O1_1 O3_1 -180(4) 17_656 . . 17_656 ?
O1_1 N1_1 O1_1 O3_1 -130(2) 21 . . 17_656 ?
O1_1 N1_1 O1_1 O3_1 50(2) 5_656 . . 17_656 ?
O3_1 N1_1 O1_1 O3_1 180.003(0) . . . 17_656 ?
O3_1 N1_1 O1_1 O3_1 -79(4) 5_656 . . 17_656 ?
O3_1 N1_1 O1_1 O3_1 101(4) 2_655 . . 17_656 ?
O2_1 N1_1 O1_1 O1_1 -130(3) 6_556 . . 21 ?
O2_1 N1_1 O1_1 O1_1 130(3) . . . 21 ?
O2_1 N1_1 O1_1 O1_1 50(3) 2_655 . . 21 ?
O2_1 N1_1 O1_1 O1_1 -50(3) 17_656 . . 21 ?
O1_1 N1_1 O1_1 O1_1 180.0 5_656 . . 21 ?
O3_1 N1_1 O1_1 O1_1 -50(2) . . . 21 ?
O3_1 N1_1 O1_1 O1_1 50(2) 5_656 . . 21 ?
O3_1 N1_1 O1_1 O1_1 130(2) 17_656 . . 21 ?
O3_1 N1_1 O1_1 O1_1 -130(2) 2_655 . . 21 ?
O2_1 N1_1 O1_1 O1_1 50(3) 6_556 . . 5_656 ?
O2_1 N1_1 O1_1 O1_1 -50(3) . . . 5_656 ?
O2_1 N1_1 O1_1 O1_1 -130(3) 2_655 . . 5_656 ?
O2_1 N1_1 O1_1 O1_1 130(3) 17_656 . . 5_656 ?
O1_1 N1_1 O1_1 O1_1 180.0 21 . . 5_656 ?
O3_1 N1_1 O1_1 O1_1 130(2) . . . 5_656 ?
O3_1 N1_1 O1_1 O1_1 -130(2) 5_656 . . 5_656 ?
O3_1 N1_1 O1_1 O1_1 -50(2) 17_656 . . 5_656 ?
O3_1 N1_1 O1_1 O1_1 50(2) 2_655 . . 5_656 ?
O2_1 N1_1 O1_1 Pb 50(3) 6_556 . . 1_565 ?
O2_1 N1_1 O1_1 Pb -50(3) . . . 1_565 ?
O2_1 N1_1 O1_1 Pb -130(3) 2_655 . . 1_565 ?
O2_1 N1_1 O1_1 Pb 130(3) 17_656 . . 1_565 ?
O1_1 N1_1 O1_1 Pb 180.0 21 . . 1_565 ?
O1_1 N1_1 O1_1 Pb 0.0 5_656 . . 1_565 ?
O3_1 N1_1 O1_1 Pb 130(2) . . . 1_565 ?
O3_1 N1_1 O1_1 Pb -130(2) 5_656 . . 1_565 ?
O3_1 N1_1 O1_1 Pb -50(2) 17_656 . . 1_565 ?
O3_1 N1_1 O1_1 Pb 50(2) 2_655 . . 1_565 ?
O2_1 N1_1 O2_1 O1_1 56.7(19) 6_556 . . 17_656 ?
O2_1 N1_1 O2_1 O1_1 -123.3(19) 2_655 . . 17_656 ?
O1_1 N1_1 O2_1 O1_1 -67(4) 21 . . 17_656 ?
O1_1 N1_1 O2_1 O1_1 113(4) 5_656 . . 17_656 ?
O1_1 N1_1 O2_1 O1_1 179.999(1) . . . 17_656 ?
O3_1 N1_1 O2_1 O1_1 0(3) . . . 17_656 ?
O3_1 N1_1 O2_1 O1_1 -67(2) 5_656 . . 17_656 ?
O3_1 N1_1 O2_1 O1_1 -180(3) 17_656 . . 17_656 ?
O3_1 N1_1 O2_1 O1_1 113(2) 2_655 . . 17_656 ?
O2_1 N1_1 O2_1 O1_1 -56.7(19) 6_556 . . 5_656 ?
O2_1 N1_1 O2_1 O1_1 123.3(19) 2_655 . . 5_656 ?
O1_1 N1_1 O2_1 O1_1 -113(4) 17_656 . . 5_656 ?
O1_1 N1_1 O2_1 O1_1 180.00(2) 21 . . 5_656 ?
O1_1 N1_1 O2_1 O1_1 67(4) . . . 5_656 ?
O3_1 N1_1 O2_1 O1_1 -113(2) . . . 5_656 ?
O3_1 N1_1 O2_1 O1_1 180(3) 5_656 . . 5_656 ?
O3_1 N1_1 O2_1 O1_1 67(2) 17_656 . . 5_656 ?
O3_1 N1_1 O2_1 O1_1 0(3) 2_655 . . 5_656 ?
O2_1 N1_1 O2_1 O3_1 123(2) 6_556 . . 5_656 ?
O2_1 N1_1 O2_1 O3_1 -57(2) 2_655 . . 5_656 ?
O1_1 N1_1 O2_1 O3_1 67(2) 17_656 . . 5_656 ?
O1_1 N1_1 O2_1 O3_1 0(3) 21 . . 5_656 ?
O1_1 N1_1 O2_1 O3_1 -180(3) 5_656 . . 5_656 ?
O1_1 N1_1 O2_1 O3_1 -113(2) . . . 5_656 ?
O3_1 N1_1 O2_1 O3_1 67(4) . . . 5_656 ?
O3_1 N1_1 O2_1 O3_1 -113(4) 17_656 . . 5_656 ?
O3_1 N1_1 O2_1 O3_1 179.997(17) 2_655 . . 5_656 ?
O2_1 N1_1 O2_1 O3_1 -123(2) 6_556 . . 17_656 ?
O2_1 N1_1 O2_1 O3_1 57(2) 2_655 . . 17_656 ?
O1_1 N1_1 O2_1 O3_1 180(3) 17_656 . . 17_656 ?
O1_1 N1_1 O2_1 O3_1 113(2) 21 . . 17_656 ?
O1_1 N1_1 O2_1 O3_1 -67(2) 5_656 . . 17_656 ?
O1_1 N1_1 O2_1 O3_1 0(3) . . . 17_656 ?
O3_1 N1_1 O2_1 O3_1 179.997(1) . . . 17_656 ?
O3_1 N1_1 O2_1 O3_1 113(4) 5_656 . . 17_656 ?
O3_1 N1_1 O2_1 O3_1 -67(4) 2_655 . . 17_656 ?
O2_1 N1_1 O2_1 O2_1 180.000(18) 2_655 . . 6_556 ?
O1_1 N1_1 O2_1 O2_1 -56.7(19) 17_656 . . 6_556 ?
O1_1 N1_1 O2_1 O2_1 -123.3(19) 21 . . 6_556 ?
O1_1 N1_1 O2_1 O2_1 56.7(19) 5_656 . . 6_556 ?
O1_1 N1_1 O2_1 O2_1 123.3(19) . . . 6_556 ?
O3_1 N1_1 O2_1 O2_1 -57(2) . . . 6_556 ?
O3_1 N1_1 O2_1 O2_1 -123(2) 5_656 . . 6_556 ?
O3_1 N1_1 O2_1 O2_1 123(2) 17_656 . . 6_556 ?
O3_1 N1_1 O2_1 O2_1 57(2) 2_655 . . 6_556 ?
O2_1 N1_1 O3_1 O1_1 -180(3) 6_556 . . 21 ?
O2_1 N1_1 O3_1 O1_1 -115(3) . . . 21 ?
O2_1 N1_1 O3_1 O1_1 0(3) 2_655 . . 21 ?
O2_1 N1_1 O3_1 O1_1 65(3) 17_656 . . 21 ?
O1_1 N1_1 O3_1 O1_1 -115(3) 17_656 . . 21 ?
O1_1 N1_1 O3_1 O1_1 180.000(18) 5_656 . . 21 ?
O1_1 N1_1 O3_1 O1_1 65(3) . . . 21 ?
O3_1 N1_1 O3_1 O1_1 -57.3(17) 5_656 . . 21 ?
O3_1 N1_1 O3_1 O1_1 122.7(17) 2_655 . . 21 ?
O2_1 N1_1 O3_1 O1_1 -65(3) 6_556 . . 17_656 ?
O2_1 N1_1 O3_1 O1_1 0(3) . . . 17_656 ?
O2_1 N1_1 O3_1 O1_1 115(3) 2_655 . . 17_656 ?
O2_1 N1_1 O3_1 O1_1 180(3) 17_656 . . 17_656 ?
O1_1 N1_1 O3_1 O1_1 115(3) 21 . . 17_656 ?
O1_1 N1_1 O3_1 O1_1 -65(3) 5_656 . . 17_656 ?
O1_1 N1_1 O3_1 O1_1 180.001(1) . . . 17_656 ?
O3_1 N1_1 O3_1 O1_1 57.3(17) 5_656 . . 17_656 ?
O3_1 N1_1 O3_1 O1_1 -122.7(17) 2_655 . . 17_656 ?
O2_1 N1_1 O3_1 O2_1 65(5) . . . 6_556 ?
O2_1 N1_1 O3_1 O2_1 180.001(12) 2_655 . . 6_556 ?
O2_1 N1_1 O3_1 O2_1 -115(5) 17_656 . . 6_556 ?
O1_1 N1_1 O3_1 O2_1 65(3) 17_656 . . 6_556 ?
O1_1 N1_1 O3_1 O2_1 180(3) 21 . . 6_556 ?
O1_1 N1_1 O3_1 O2_1 0(3) 5_656 . . 6_556 ?
O1_1 N1_1 O3_1 O2_1 -115(3) . . . 6_556 ?
O3_1 N1_1 O3_1 O2_1 123(2) 5_656 . . 6_556 ?
O3_1 N1_1 O3_1 O2_1 -57(2) 2_655 . . 6_556 ?
O2_1 N1_1 O3_1 O2_1 115(5) 6_556 . . 17_656 ?
O2_1 N1_1 O3_1 O2_1 180.001(0) . . . 17_656 ?
O2_1 N1_1 O3_1 O2_1 -65(5) 2_655 . . 17_656 ?
O1_1 N1_1 O3_1 O2_1 -180(3) 17_656 . . 17_656 ?
O1_1 N1_1 O3_1 O2_1 -65(3) 21 . . 17_656 ?
O1_1 N1_1 O3_1 O2_1 115(3) 5_656 . . 17_656 ?
O1_1 N1_1 O3_1 O2_1 0(3) . . . 17_656 ?
O3_1 N1_1 O3_1 O2_1 -123(2) 5_656 . . 17_656 ?
O3_1 N1_1 O3_1 O2_1 57(2) 2_655 . . 17_656 ?
O2_1 N1_1 O3_1 O3_1 -123(2) 6_556 . . 5_656 ?
O2_1 N1_1 O3_1 O3_1 -57(2) . . . 5_656 ?
O2_1 N1_1 O3_1 O3_1 57(2) 2_655 . . 5_656 ?
O2_1 N1_1 O3_1 O3_1 123(2) 17_656 . . 5_656 ?
O1_1 N1_1 O3_1 O3_1 -57.3(17) 17_656 . . 5_656 ?
O1_1 N1_1 O3_1 O3_1 57.3(17) 21 . . 5_656 ?
O1_1 N1_1 O3_1 O3_1 -122.7(17) 5_656 . . 5_656 ?
O1_1 N1_1 O3_1 O3_1 122.7(17) . . . 5_656 ?
O3_1 N1_1 O3_1 O3_1 180.000(14) 2_655 . . 5_656 ?
O2_1 N1_1 O3_1 Pb -123(2) 6_556 . . . ?
O2_1 N1_1 O3_1 Pb -57(2) . . . . ?
O2_1 N1_1 O3_1 Pb 57(2) 2_655 . . . ?
O2_1 N1_1 O3_1 Pb 123(2) 17_656 . . . ?
O1_1 N1_1 O3_1 Pb -57.3(17) 17_656 . . . ?
O1_1 N1_1 O3_1 Pb 57.3(17) 21 . . . ?
O1_1 N1_1 O3_1 Pb -122.7(17) 5_656 . . . ?
O1_1 N1_1 O3_1 Pb 122.7(17) . . . . ?
O3_1 N1_1 O3_1 Pb 0.000(3) 5_656 . . . ?
O3_1 N1_1 O3_1 Pb 180.000(3) 2_655 . . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.139


# start Validation Reply Form
_vrf_PLAT088_HTP                 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.96 Note 
RESPONSE: This is due to the disorder. 
High temperature resulted in poor quality of the crystal. 
;
_vrf_PLAT242_HTP                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         Pb Check 
RESPONSE: This is due to the disorder. 
High temperature resulted in poor quality of the crystal. 
;
_vrf_PLAT245_HTP                 
;
PROBLEM: U(iso) H10A      Smaller than U(eq) C10       by      0.070 Ang**2
RESPONSE: This is due to the disorder. 
;
# end Validation Reply Form





