# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_A
_database_code_depnum_ccdc_archive 'CCDC 2058435'
loop_
_audit_author_name
_audit_author_address
'chen yan'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-06-03 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         ?
_chemical_formula_sum            'C12 H16 K2 N12 O16 Pb'
_chemical_formula_weight         869.76

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'
K K 0.2009 0.2494 '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           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.9471(9)
_cell_length_b                   16.2545(11)
_cell_length_c                   6.8232(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.828(7)
_cell_angle_gamma                90
_cell_volume                     1192.50(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    327
_cell_measurement_theta_min      4.5842
_cell_measurement_theta_max      27.2495

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    7.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4914
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         30.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2646
_reflns_number_gt                2643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.891
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.257(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2646
_refine_ls_number_parameters     210
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.021
_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
K1 K 0.7532(2) 0.5000 0.3898(3) 0.0098(5) Uani 1 2 d S T P . .
K2 K 0.4998(2) 0.5000 0.8284(3) 0.0114(5) Uani 1 2 d S T P . .
Pb1 Pb 0.63483(4) 0.0000 0.48410(5) 0.00583(9) Uani 1 2 d S T P . .
C1 C 0.5664(7) 0.1768(4) 0.0101(10) 0.0063(14) Uani 1 1 d . . . . .
C2 C 0.6575(7) 0.3098(5) 0.1116(10) 0.0077(15) Uani 1 1 d . . . . .
C3 C 0.7680(7) 0.1804(5) 0.1880(10) 0.0082(15) Uani 1 1 d . . . . .
C4 C 0.5656(7) 0.1917(5) 0.5087(10) 0.0069(14) Uani 1 1 d . . . . .
C5 C 0.6594(7) 0.3226(4) 0.6205(10) 0.0071(15) Uani 1 1 d . . . . .
C6 C 0.7685(7) 0.1924(4) 0.6960(10) 0.0063(14) Uani 1 1 d . . . . .
N1 N 0.5612(6) 0.2616(4) 0.0175(8) 0.0071(13) Uani 1 1 d . . . . .
H1 H 0.4938 0.2855 -0.0396 0.009 Uiso 1 1 d R U . . .
N2 N 0.7601(6) 0.2659(4) 0.1978(9) 0.0075(13) Uani 1 1 d . . . . .
H2 H 0.8233 0.2925 0.2612 0.009 Uiso 1 1 d R U . . .
N3 N 0.6698(6) 0.1358(4) 0.0955(9) 0.0071(13) Uani 1 1 d . . . . .
N4 N 0.5617(6) 0.2768(4) 0.5187(9) 0.0074(12) Uani 1 1 d . U . . .
H4 H 0.4960 0.3019 0.4592 0.009 Uiso 1 1 d R U . . .
N5 N 0.7608(6) 0.2782(4) 0.7065(9) 0.0078(13) Uani 1 1 d . . . . .
H5 H 0.8240 0.3044 0.7711 0.009 Uiso 1 1 d R U . . .
N6 N 0.6686(6) 0.1508(4) 0.5973(8) 0.0076(13) Uani 1 1 d . . . . .
O1 O 0.4704(5) 0.1398(3) -0.0791(7) 0.0075(11) Uani 1 1 d . U . . .
O2 O 0.6505(5) 0.3844(3) 0.1177(8) 0.0106(11) Uani 1 1 d . . . . .
O3 O 0.8679(5) 0.1477(3) 0.2701(7) 0.0095(11) Uani 1 1 d . . . . .
O4 O 0.4728(5) 0.1545(3) 0.4150(7) 0.0095(11) Uani 1 1 d . . . . .
O5 O 0.6541(5) 0.3980(3) 0.6314(7) 0.0094(11) Uani 1 1 d . . . . .
O6 O 0.8655(5) 0.1583(3) 0.7776(7) 0.0080(11) Uani 1 1 d . . . . .
O1W O 0.9285(7) 0.5000 0.1629(10) 0.0090(16) Uani 1 2 d S T P . .
H1WA H 0.9205 0.4563 0.0773 0.014 Uiso 1 1 d R U . . .
O2W O 0.8655(8) 0.0000 0.4478(11) 0.0127(17) Uani 1 2 d S T P . .
H2WA H 0.8820 -0.0507 0.3909 0.019 Uiso 1 1 d R U . . .
O3W O 0.4605(8) 0.0000 0.6848(11) 0.0092(16) Uani 1 2 d S T P . .
H3WA H 0.4532 0.0472 0.7775 0.014 Uiso 1 1 d R U . . .
O4W O 0.7396(8) 0.0000 0.8574(11) 0.0097(16) Uani 1 2 d S T P . .
H4WA H 0.728(10) 0.052(6) 0.917(14) 0.03(3) Uiso 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
K1 O1W 2.682(8) . ?
K1 O5 2.705(5) 2_565 ?
K1 O5 2.705(5) . ?
K1 O2 2.731(5) 2_565 ?
K1 O2 2.731(5) . ?
K1 O3W 2.736(8) 3 ?
K1 C5 3.529(7) 2_565 ?
K1 C5 3.529(7) . ?
K1 Pb1 4.106(3) 3 ?
K1 K2 4.286(3) 1_554 ?
K1 K2 4.446(3) . ?
K2 O2W 2.734(8) 3_455 ?
K2 O5 2.875(6) 2_565 ?
K2 O5 2.875(6) . ?
K2 O4W 2.892(9) 3_455 ?
K2 O6 2.952(5) 4_455 ?
K2 O6 2.952(5) 3_455 ?
K2 O2 2.987(5) 2_566 ?
K2 O2 2.987(5) 1_556 ?
K2 Pb1 4.238(2) 3_455 ?
K2 K1 4.286(3) 1_556 ?
Pb1 O3W 2.550(8) . ?
Pb1 N6 2.575(6) . ?
Pb1 N6 2.576(6) 2 ?
Pb1 O2W 2.583(8) . ?
Pb1 O4W 2.589(7) . ?
Pb1 K1 4.106(3) 3_445 ?
Pb1 K2 4.238(2) 3_545 ?
C1 O1 1.264(9) . ?
C1 N3 1.348(9) . ?
C1 N1 1.380(9) . ?
C2 O2 1.217(9) . ?
C2 N2 1.367(10) . ?
C2 N1 1.372(9) . ?
C3 O3 1.250(9) . ?
C3 N3 1.351(9) . ?
C3 N2 1.396(10) . ?
C4 O4 1.250(9) . ?
C4 N6 1.349(10) . ?
C4 N4 1.386(9) . ?
C5 O5 1.230(9) . ?
C5 N5 1.361(9) . ?
C5 N4 1.379(9) . ?
C6 O6 1.234(9) . ?
C6 N6 1.353(9) . ?
C6 N5 1.400(9) . ?
N1 H1 0.8600 . ?
N2 H2 0.8602 . ?
N4 H4 0.8598 . ?
N5 H5 0.8600 . ?
O2 K2 2.987(5) 1_554 ?
O6 K2 2.952(5) 3_545 ?
O1W H1WA 0.9139 . ?
O2W K2 2.734(8) 3_545 ?
O2W H2WA 0.9429 . ?
O3W K1 2.736(8) 3_445 ?
O3W H3WA 1.0063 . ?
O4W K2 2.892(9) 3_545 ?
O4W H4WA 0.96(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
O1W K1 O5 139.82(13) . 2_565 ?
O1W K1 O5 139.81(13) . . ?
O5 K1 O5 75.6(2) 2_565 . ?
O1W K1 O2 81.67(17) . 2_565 ?
O5 K1 O2 80.31(16) 2_565 2_565 ?
O5 K1 O2 132.5(2) . 2_565 ?
O1W K1 O2 81.67(17) . . ?
O5 K1 O2 132.5(2) 2_565 . ?
O5 K1 O2 80.31(16) . . ?
O2 K1 O2 86.9(2) 2_565 . ?
O1W K1 O3W 80.8(2) . 3 ?
O5 K1 O3W 85.62(18) 2_565 3 ?
O5 K1 O3W 85.62(18) . 3 ?
O2 K1 O3W 132.75(13) 2_565 3 ?
O2 K1 O3W 132.75(13) . 3 ?
O1W K1 C5 123.85(13) . 2_565 ?
O5 K1 C5 16.98(16) 2_565 2_565 ?
O5 K1 C5 92.61(18) . 2_565 ?
O2 K1 C5 67.92(16) 2_565 2_565 ?
O2 K1 C5 138.45(19) . 2_565 ?
O3W K1 C5 86.70(16) 3 2_565 ?
O1W K1 C5 123.85(13) . . ?
O5 K1 C5 92.61(18) 2_565 . ?
O5 K1 C5 16.98(16) . . ?
O2 K1 C5 138.45(19) 2_565 . ?
O2 K1 C5 67.91(16) . . ?
O3W K1 C5 86.70(16) 3 . ?
C5 K1 C5 109.6(3) 2_565 . ?
O1W K1 Pb1 43.38(15) . 3 ?
O5 K1 Pb1 114.66(13) 2_565 3 ?
O5 K1 Pb1 114.66(13) . 3 ?
O2 K1 Pb1 112.53(14) 2_565 3 ?
O2 K1 Pb1 112.53(14) . 3 ?
O3W K1 Pb1 37.42(17) 3 3 ?
C5 K1 Pb1 107.63(13) 2_565 3 ?
C5 K1 Pb1 107.63(13) . 3 ?
O1W K1 K2 84.10(16) . 1_554 ?
O5 K1 K2 106.17(13) 2_565 1_554 ?
O5 K1 K2 106.17(13) . 1_554 ?
O2 K1 K2 43.76(11) 2_565 1_554 ?
O2 K1 K2 43.76(11) . 1_554 ?
O3W K1 K2 164.91(19) 3 1_554 ?
C5 K1 K2 101.82(13) 2_565 1_554 ?
C5 K1 K2 101.82(13) . 1_554 ?
Pb1 K1 K2 127.48(7) 3 1_554 ?
O1W K1 K2 173.15(17) . . ?
O5 K1 K2 38.51(12) 2_565 . ?
O5 K1 K2 38.51(12) . . ?
O2 K1 K2 103.22(14) 2_565 . ?
O2 K1 K2 103.22(14) . . ?
O3W K1 K2 92.34(18) 3 . ?
C5 K1 K2 55.19(13) 2_565 . ?
C5 K1 K2 55.19(13) . . ?
Pb1 K1 K2 129.76(6) 3 . ?
K2 K1 K2 102.75(7) 1_554 . ?
O2W K2 O5 79.30(18) 3_455 2_565 ?
O2W K2 O5 79.30(18) 3_455 . ?
O5 K2 O5 70.5(2) 2_565 . ?
O2W K2 O4W 72.8(2) 3_455 3_455 ?
O5 K2 O4W 134.81(15) 2_565 3_455 ?
O5 K2 O4W 134.81(15) . 3_455 ?
O2W K2 O6 73.80(13) 3_455 4_455 ?
O5 K2 O6 140.49(16) 2_565 4_455 ?
O5 K2 O6 76.44(15) . 4_455 ?
O4W K2 O6 62.15(12) 3_455 4_455 ?
O2W K2 O6 73.80(13) 3_455 3_455 ?
O5 K2 O6 76.44(15) 2_565 3_455 ?
O5 K2 O6 140.49(16) . 3_455 ?
O4W K2 O6 62.15(12) 3_455 3_455 ?
O6 K2 O6 121.3(2) 4_455 3_455 ?
O2W K2 O2 139.42(11) 3_455 2_566 ?
O5 K2 O2 69.26(15) 2_565 2_566 ?
O5 K2 O2 111.82(18) . 2_566 ?
O4W K2 O2 112.57(16) 3_455 2_566 ?
O6 K2 O2 145.80(16) 4_455 2_566 ?
O6 K2 O2 74.36(14) 3_455 2_566 ?
O2W K2 O2 139.42(11) 3_455 1_556 ?
O5 K2 O2 111.82(18) 2_565 1_556 ?
O5 K2 O2 69.26(15) . 1_556 ?
O4W K2 O2 112.57(17) 3_455 1_556 ?
O6 K2 O2 74.36(14) 4_455 1_556 ?
O6 K2 O2 145.80(16) 3_455 1_556 ?
O2 K2 O2 77.9(2) 2_566 1_556 ?
O2W K2 Pb1 35.93(18) 3_455 3_455 ?
O5 K2 Pb1 108.45(12) 2_565 3_455 ?
O5 K2 Pb1 108.45(12) . 3_455 ?
O4W K2 Pb1 36.83(14) 3_455 3_455 ?
O6 K2 Pb1 62.48(11) 4_455 3_455 ?
O6 K2 Pb1 62.48(11) 3_455 3_455 ?
O2 K2 Pb1 135.44(11) 2_566 3_455 ?
O2 K2 Pb1 135.44(12) 1_556 3_455 ?
O2W K2 K1 172.4(2) 3_455 1_556 ?
O5 K2 K1 94.56(12) 2_565 1_556 ?
O5 K2 K1 94.56(12) . 1_556 ?
O4W K2 K1 114.79(16) 3_455 1_556 ?
O6 K2 K1 109.23(11) 4_455 1_556 ?
O6 K2 K1 109.23(11) 3_455 1_556 ?
O2 K2 K1 39.22(10) 2_566 1_556 ?
O2 K2 K1 39.22(10) 1_556 1_556 ?
Pb1 K2 K1 151.63(7) 3_455 1_556 ?
O2W K2 K1 69.69(18) 3_455 . ?
O5 K2 K1 35.86(10) 2_565 . ?
O5 K2 K1 35.86(10) . . ?
O4W K2 K1 142.45(16) 3_455 . ?
O6 K2 K1 106.31(12) 4_455 . ?
O6 K2 K1 106.31(12) 3_455 . ?
O2 K2 K1 96.19(13) 2_566 . ?
O2 K2 K1 96.19(13) 1_556 . ?
Pb1 K2 K1 105.62(6) 3_455 . ?
K1 K2 K1 102.75(7) 1_556 . ?
O3W Pb1 N6 85.32(16) . . ?
O3W Pb1 N6 85.32(16) . 2 ?
N6 Pb1 N6 144.2(3) . 2 ?
O3W Pb1 O2W 153.6(2) . . ?
N6 Pb1 O2W 86.63(16) . . ?
N6 Pb1 O2W 86.63(16) 2 . ?
O3W Pb1 O4W 73.1(3) . . ?
N6 Pb1 O4W 72.11(13) . . ?
N6 Pb1 O4W 72.11(13) 2 . ?
O2W Pb1 O4W 80.4(2) . . ?
O3W Pb1 K1 40.70(17) . 3_445 ?
N6 Pb1 K1 97.54(15) . 3_445 ?
N6 Pb1 K1 97.54(15) 2 3_445 ?
O2W Pb1 K1 165.74(16) . 3_445 ?
O4W Pb1 K1 113.81(19) . 3_445 ?
O3W Pb1 K2 115.16(17) . 3_545 ?
N6 Pb1 K2 76.50(14) . 3_545 ?
N6 Pb1 K2 76.50(14) 2 3_545 ?
O2W Pb1 K2 38.40(16) . 3_545 ?
O4W Pb1 K2 42.04(19) . 3_545 ?
K1 Pb1 K2 155.86(4) 3_445 3_545 ?
O1 C1 N3 121.8(7) . . ?
O1 C1 N1 117.1(7) . . ?
N3 C1 N1 121.0(7) . . ?
O2 C2 N2 123.8(7) . . ?
O2 C2 N1 122.6(7) . . ?
N2 C2 N1 113.6(6) . . ?
O3 C3 N3 122.3(7) . . ?
O3 C3 N2 117.3(7) . . ?
N3 C3 N2 120.4(7) . . ?
O4 C4 N6 121.4(7) . . ?
O4 C4 N4 118.5(7) . . ?
N6 C4 N4 120.0(7) . . ?
O5 C5 N5 123.1(7) . . ?
O5 C5 N4 121.9(7) . . ?
N5 C5 N4 115.1(6) . . ?
O5 C5 K1 40.0(4) . . ?
N5 C5 K1 110.1(5) . . ?
N4 C5 K1 118.6(4) . . ?
O6 C6 N6 123.2(7) . . ?
O6 C6 N5 118.6(7) . . ?
N6 C6 N5 118.2(7) . . ?
C2 N1 C1 123.6(7) . . ?
C2 N1 H1 118.2 . . ?
C1 N1 H1 118.2 . . ?
C2 N2 C3 123.5(6) . . ?
C2 N2 H2 118.2 . . ?
C3 N2 H2 118.3 . . ?
C1 N3 C3 117.8(6) . . ?
C5 N4 C4 122.4(7) . . ?
C5 N4 H4 118.9 . . ?
C4 N4 H4 118.8 . . ?
C5 N5 C6 123.9(6) . . ?
C5 N5 H5 118.1 . . ?
C6 N5 H5 118.0 . . ?
C4 N6 C6 120.4(6) . . ?
C4 N6 Pb1 105.9(4) . . ?
C6 N6 Pb1 133.0(5) . . ?
C2 O2 K1 133.6(5) . . ?
C2 O2 K2 129.4(5) . 1_554 ?
K1 O2 K2 97.02(16) . 1_554 ?
C5 O5 K1 123.1(5) . . ?
C5 O5 K2 129.9(5) . . ?
K1 O5 K2 105.62(17) . . ?
C6 O6 K2 144.3(5) . 3_545 ?
K1 O1W H1WA 112.1 . . ?
Pb1 O2W K2 105.7(3) . 3_545 ?
Pb1 O2W H2WA 107.9 . . ?
K2 O2W H2WA 106.3 3_545 . ?
Pb1 O3W K1 101.9(2) . 3_445 ?
Pb1 O3W H3WA 119.5 . . ?
K1 O3W H3WA 108.0 3_445 . ?
Pb1 O4W K2 101.1(3) . 3_545 ?
Pb1 O4W H4WA 111(6) . . ?
K2 O4W H4WA 104(6) 3_545 . ?

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
N1 H1 O6 0.86 1.92 2.765(8) 165.4 4_454
N2 H2 O4 0.86 1.97 2.827(8) 175.7 4
O1W H1WA O1 0.91 2.02 2.896(7) 159.2 4
N4 H4 O3 0.86 1.90 2.744(8) 165.7 4_455
N5 H5 O1 0.86 1.96 2.815(8) 178.0 4_556
O2W H2WA O3 0.94 1.77 2.692(6) 164.2 2
O3W H3WA O1 1.01 1.79 2.776(6) 166.8 1_556
O4W H4WA N3 0.96(10) 2.01(10) 2.926(8) 160(9) 1_556

_refine_diff_density_max         2.890
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.180

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

data_A_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2058436'
loop_
_audit_author_name
_audit_author_address
'chen yan'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-06-03 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         ?
_chemical_formula_sum            'C15 H22 K3 N15 O21 Pb'
_chemical_formula_weight         1072.96

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'
K K 0.2009 0.2494 '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           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.1431(9)
_cell_length_b                   16.5099(8)
_cell_length_c                   11.9811(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.911(7)
_cell_angle_gamma                90
_cell_volume                     3112.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    327
_cell_measurement_theta_min      4.5842
_cell_measurement_theta_max      27.2495

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0500
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    5.939
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Mercury2 (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14632
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         30.224
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4286
_reflns_number_gt                3890
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0396P)²+3.4298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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_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
K1 K 0.22634(7) 1.0000 0.15142(10) 0.0339(2) Uani 1 2 d S T P . .
K2 K 0.46231(7) 0.5000 0.14969(10) 0.0327(2) Uani 1 2 d S T P . .
K3 K -0.00763(9) 0.5000 0.32901(11) 0.0418(3) Uani 1 2 d S T P . .
Pb1 Pb 0.26519(2) 0.5000 0.34583(2) 0.02689(7) Uani 1 2 d S T P . .
C1 C 0.59715(19) 0.68610(19) 0.0906(3) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.65876(19) 0.81521(18) 0.0577(3) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.54352(19) 0.81431(19) 0.1428(3) 0.0234(6) Uani 1 1 d . . . . .
C4 C 0.2433(2) 0.69009(19) 0.3409(3) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.35735(19) 0.68688(18) 0.2521(3) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.30588(19) 0.81663(19) 0.3020(3) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.0000 0.6900(3) 0.5000 0.0220(8) Uani 1 2 d S T P . .
C8 C 0.05947(19) 0.81845(18) 0.4606(3) 0.0201(6) Uani 1 1 d . . . . .
N1 N 0.65557(17) 0.73164(15) 0.0526(2) 0.0228(5) Uani 1 1 d . . . . .
H1 H 0.6927 0.7069 0.0237 0.027 Uiso 1 1 calc R U . . .
N2 N 0.60162(17) 0.85529(16) 0.1017(3) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.54234(17) 0.73060(15) 0.1373(2) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.5049 0.7052 0.1648 0.028 Uiso 1 1 calc R U . . .
N4 N 0.29839(17) 0.64832(16) 0.2945(3) 0.0241(6) Uani 1 1 d . . . . .
N5 N 0.35971(17) 0.77048(15) 0.2564(2) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.3976 0.7948 0.2286 0.028 Uiso 1 1 calc R U . . .
N6 N 0.24706(17) 0.77385(16) 0.3427(2) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.2104 0.8000 0.3708 0.028 Uiso 1 1 calc R U . . .
N7 N 0.05797(17) 0.73473(15) 0.4599(2) 0.0231(6) Uani 1 1 d . . . . .
H7 H 0.0957 0.7095 0.4327 0.028 Uiso 1 1 calc R U . . .
N8 N 0.0000 0.8591(2) 0.5000 0.0233(8) Uani 1 2 d S T P . .
O1 O 0.59411(16) 0.61199(14) 0.0837(2) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.71621(15) 0.85004(14) 0.0221(2) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.48969(16) 0.84862(14) 0.1855(3) 0.0365(6) Uani 1 1 d . . . . .
O4 O 0.18853(16) 0.65577(14) 0.3816(2) 0.0304(6) Uani 1 1 d . . . . .
O5 O 0.41133(16) 0.65133(13) 0.2112(2) 0.0296(6) Uani 1 1 d . . . . .
O6 O 0.31073(16) 0.89078(14) 0.3066(2) 0.0329(6) Uani 1 1 d . . . . .
O7 O 0.0000 0.6159(2) 0.5000 0.0350(8) Uani 1 2 d S T P . .
O8 O 0.11704(16) 0.85258(14) 0.4253(2) 0.0317(6) Uani 1 1 d . . . . .
O1W O 0.1598(3) 0.5000 0.5001(3) 0.0399(9) Uani 1 2 d S T P . .
H1WA H 0.1697 0.4513 0.5521 0.060 Uiso 1 1 d R U . . .
O2W O 0.1246(2) 0.5000 0.2151(3) 0.0324(8) Uani 1 2 d S T P . .
H2WA H 0.1201 0.4584 0.1724 0.039 Uiso 1 1 d R U . . .
O3W O 0.2836(2) 0.5000 0.1234(3) 0.0361(8) Uani 1 2 d S T P . .
H3WA H 0.2614 0.5419 0.0878 0.043 Uiso 1 1 d R U . . .
O4W O 0.4304(2) 0.5000 0.3707(3) 0.0320(8) Uani 1 2 d S T P . .
H4WA H 0.4519 0.4582 0.4074 0.038 Uiso 1 1 d R U . . .
O5W O 0.3879(3) 1.0000 0.1034(4) 0.0423(9) Uani 1 2 d S T P . .
H5WA H 0.3960 1.0420 0.0663 0.051 Uiso 1 1 d R U . . .
O6W O 0.1225(3) 1.0000 0.3072(4) 0.0416(9) Uani 1 2 d S T P . .
H6WA H 0.1297 1.0421 0.3491 0.050 Uiso 1 1 d 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
K1 O6 2.727(3) . ?
K1 O6 2.727(3) 6_575 ?
K1 O6W 2.773(4) . ?
K1 O5W 2.793(4) . ?
K1 O1 2.803(3) 8_465 ?
K1 O1 2.803(3) 3_455 ?
K1 O3W 3.261(4) 7_565 ?
K1 K2 4.1689(18) 7_565 ?
K1 K2 4.2576(15) 3_455 ?
K1 K3 4.3460(19) 3 ?
K2 O5 2.781(2) . ?
K2 O5 2.781(2) 6_565 ?
K2 O4W 2.809(4) . ?
K2 O3W 2.831(4) . ?
K2 O6W 2.841(5) 3_545 ?
K2 O1 3.053(2) . ?
K2 O1 3.053(2) 6_565 ?
K2 O1 3.306(3) 5_665 ?
K2 O1 3.306(3) 2_655 ?
K2 K2 4.037(2) 5_665 ?
K2 K1 4.1688(18) 7_565 ?
K2 K1 4.2576(15) 3_545 ?
K3 O2W 2.778(4) . ?
K3 O7 2.786(2) 5_566 ?
K3 O7 2.786(2) . ?
K3 O5W 2.848(5) 3_445 ?
K3 O1W 3.005(5) . ?
K3 O3 3.028(3) 3_445 ?
K3 O3 3.028(3) 8_465 ?
K3 O6 3.402(3) 3_445 ?
K3 O6 3.402(3) 8_465 ?
K3 K3 4.049(3) 5_566 ?
K3 K1 4.3461(19) 3_445 ?
K3 Pb1 4.3635(14) . ?
Pb1 O2W 2.453(4) . ?
Pb1 N4 2.609(3) 6_565 ?
Pb1 N4 2.609(3) . ?
Pb1 O4W 2.616(4) . ?
Pb1 O3W 2.746(4) . ?
C1 O1 1.227(4) . ?
C1 N1 1.362(4) . ?
C1 N3 1.362(4) . ?
C2 O2 1.245(4) . ?
C2 N2 1.335(4) . ?
C2 N1 1.382(4) . ?
C3 O3 1.239(4) . ?
C3 N2 1.337(4) . ?
C3 N3 1.384(4) . ?
C4 O4 1.239(4) . ?
C4 N4 1.340(4) . ?
C4 N6 1.384(4) . ?
C5 O5 1.239(4) . ?
C5 N4 1.336(4) . ?
C5 N5 1.381(4) . ?
C6 O6 1.227(4) . ?
C6 N6 1.358(4) . ?
C6 N5 1.358(4) . ?
C7 O7 1.222(5) . ?
C7 N7 1.361(3) 2_556 ?
C7 N7 1.361(3) . ?
C8 O8 1.239(4) . ?
C8 N8 1.340(3) . ?
C8 N7 1.382(4) . ?
N1 H1 0.8600 . ?
N3 H3 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6 0.8600 . ?
N7 H7 0.8600 . ?
N8 C8 1.340(3) 2_556 ?
O1 K1 2.803(3) 3_545 ?
O1 K2 3.306(3) 5_665 ?
O3 K3 3.028(3) 3 ?
O6 K3 3.402(3) 3 ?
O7 K3 2.786(2) 5_566 ?
O1W H1WA 1.0076 . ?
O2W H2WA 0.8500 . ?
O3W K1 3.261(4) 7_565 ?
O3W H3WA 0.8501 . ?
O4W H4WA 0.8500 . ?
O5W K3 2.848(5) 3 ?
O5W H5WA 0.8499 . ?
O6W K2 2.841(5) 3_455 ?
O6W H6WA 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 K1 O6 82.81(11) . 6_575 ?
O6 K1 O6W 79.97(9) . . ?
O6 K1 O6W 79.97(9) 6_575 . ?
O6 K1 O5W 78.07(9) . . ?
O6 K1 O5W 78.07(9) 6_575 . ?
O6W K1 O5W 150.57(15) . . ?
O6 K1 O1 89.62(8) . 8_465 ?
O6 K1 O1 149.96(8) 6_575 8_465 ?
O6W K1 O1 70.09(9) . 8_465 ?
O5W K1 O1 128.75(7) . 8_465 ?
O6 K1 O1 149.97(8) . 3_455 ?
O6 K1 O1 89.62(8) 6_575 3_455 ?
O6W K1 O1 70.09(9) . 3_455 ?
O5W K1 O1 128.75(7) . 3_455 ?
O1 K1 O1 82.53(11) 8_465 3_455 ?
O6 K1 O3W 126.39(7) . 7_565 ?
O6 K1 O3W 126.39(7) 6_575 7_565 ?
O6W K1 O3W 141.16(12) . 7_565 ?
O5W K1 O3W 68.27(11) . 7_565 ?
O1 K1 O3W 81.09(8) 8_465 7_565 ?
O1 K1 O3W 81.09(8) 3_455 7_565 ?
O6 K1 K2 138.36(6) . 7_565 ?
O6 K1 K2 138.36(6) 6_575 7_565 ?
O6W K1 K2 98.52(10) . 7_565 ?
O5W K1 K2 110.91(10) . 7_565 ?
O1 K1 K2 52.25(6) 8_465 7_565 ?
O1 K1 K2 52.25(6) 3_455 7_565 ?
O3W K1 K2 42.65(7) 7_565 7_565 ?
O6 K1 K2 110.51(6) . 3_455 ?
O6 K1 K2 110.51(6) 6_575 3_455 ?
O6W K1 K2 41.28(10) . 3_455 ?
O5W K1 K2 168.15(10) . 3_455 ?
O1 K1 K2 45.73(5) 8_465 3_455 ?
O1 K1 K2 45.73(5) 3_455 3_455 ?
O3W K1 K2 99.89(7) 7_565 3_455 ?
K2 K1 K2 57.24(3) 7_565 3_455 ?
O6 K1 K3 51.51(6) . 3 ?
O6 K1 K3 51.51(6) 6_575 3 ?
O6W K1 K3 110.49(10) . 3 ?
O5W K1 K3 40.08(9) . 3 ?
O1 K1 K3 138.32(6) 8_465 3 ?
O1 K1 K3 138.32(6) 3_455 3 ?
O3W K1 K3 108.35(7) 7_565 3 ?
K2 K1 K3 150.99(4) 7_565 3 ?
K2 K1 K3 151.77(4) 3_455 3 ?
O5 K2 O5 127.90(10) . 6_565 ?
O5 K2 O4W 67.82(6) . . ?
O5 K2 O4W 67.82(6) 6_565 . ?
O5 K2 O3W 71.03(6) . . ?
O5 K2 O3W 71.03(6) 6_565 . ?
O4W K2 O3W 73.00(11) . . ?
O5 K2 O6W 95.93(7) . 3_545 ?
O5 K2 O6W 95.93(7) 6_565 3_545 ?
O4W K2 O6W 72.87(11) . 3_545 ?
O3W K2 O6W 145.86(12) . 3_545 ?
O5 K2 O1 77.83(6) . . ?
O5 K2 O1 151.32(7) 6_565 . ?
O4W K2 O1 121.98(8) . . ?
O3W K2 O1 136.30(7) . . ?
O6W K2 O1 65.69(8) 3_545 . ?
O5 K2 O1 151.32(7) . 6_565 ?
O5 K2 O1 77.83(6) 6_565 6_565 ?
O4W K2 O1 121.98(8) . 6_565 ?
O3W K2 O1 136.30(7) . 6_565 ?
O6W K2 O1 65.69(8) 3_545 6_565 ?
O1 K2 O1 74.54(9) . 6_565 ?
O5 K2 O1 133.22(8) . 5_665 ?
O5 K2 O1 71.32(7) 6_565 5_665 ?
O4W K2 O1 136.34(6) . 5_665 ?
O3W K2 O1 79.90(8) . 5_665 ?
O6W K2 O1 126.85(7) 3_545 5_665 ?
O1 K2 O1 101.30(7) . 5_665 ?
O1 K2 O1 61.22(9) 6_565 5_665 ?
O5 K2 O1 71.32(7) . 2_655 ?
O5 K2 O1 133.22(8) 6_565 2_655 ?
O4W K2 O1 136.34(6) . 2_655 ?
O3W K2 O1 79.90(8) . 2_655 ?
O6W K2 O1 126.85(7) 3_545 2_655 ?
O1 K2 O1 61.22(9) . 2_655 ?
O1 K2 O1 101.30(7) 6_565 2_655 ?
O1 K2 O1 68.02(9) 5_665 2_655 ?
O5 K2 K2 113.66(6) . 5_665 ?
O5 K2 K2 113.66(6) 6_565 5_665 ?
O4W K2 K2 173.22(9) . 5_665 ?
O3W K2 K2 113.78(10) . 5_665 ?
O6W K2 K2 100.36(9) 3_545 5_665 ?
O1 K2 K2 53.42(5) . 5_665 ?
O1 K2 K2 53.42(5) 6_565 5_665 ?
O1 K2 K2 47.88(5) 5_665 5_665 ?
O1 K2 K2 47.88(5) 2_655 5_665 ?
O5 K2 K1 91.56(6) . 7_565 ?
O5 K2 K1 91.56(6) 6_565 7_565 ?
O4W K2 K1 124.29(8) . 7_565 ?
O3W K2 K1 51.29(9) . 7_565 ?
O6W K2 K1 162.84(8) 3_545 7_565 ?
O1 K2 K1 101.09(6) . 7_565 ?
O1 K2 K1 101.09(6) 6_565 7_565 ?
O1 K2 K1 42.11(5) 5_665 7_565 ?
O1 K2 K1 42.11(5) 2_655 7_565 ?
K2 K2 K1 62.49(4) 5_665 7_565 ?
O5 K2 K1 110.73(5) . 3_545 ?
O5 K2 K1 110.73(5) 6_565 3_545 ?
O4W K2 K1 112.95(8) . 3_545 ?
O3W K2 K1 174.05(9) . 3_545 ?
O6W K2 K1 40.08(8) 3_545 3_545 ?
O1 K2 K1 41.11(5) . 3_545 ?
O1 K2 K1 41.11(5) 6_565 3_545 ?
O1 K2 K1 95.19(5) 5_665 3_545 ?
O1 K2 K1 95.19(5) 2_655 3_545 ?
K2 K2 K1 60.27(3) 5_665 3_545 ?
K1 K2 K1 122.76(3) 7_565 3_545 ?
O2W K3 O7 116.66(7) . 5_566 ?
O2W K3 O7 116.66(7) . . ?
O7 K3 O7 86.78(10) 5_566 . ?
O2W K3 O5W 83.75(12) . 3_445 ?
O7 K3 O5W 128.11(6) 5_566 3_445 ?
O7 K3 O5W 128.11(6) . 3_445 ?
O2W K3 O1W 70.26(11) . . ?
O7 K3 O1W 67.26(6) 5_566 . ?
O7 K3 O1W 67.26(6) . . ?
O5W K3 O1W 154.01(12) 3_445 . ?
O2W K3 O3 68.67(6) . 3_445 ?
O7 K3 O3 80.97(7) 5_566 3_445 ?
O7 K3 O3 167.70(8) . 3_445 ?
O5W K3 O3 62.04(7) 3_445 3_445 ?
O1W K3 O3 106.48(7) . 3_445 ?
O2W K3 O3 68.67(6) . 8_465 ?
O7 K3 O3 167.70(8) 5_566 8_465 ?
O7 K3 O3 80.97(7) . 8_465 ?
O5W K3 O3 62.04(7) 3_445 8_465 ?
O1W K3 O3 106.48(7) . 8_465 ?
O3 K3 O3 111.25(12) 3_445 8_465 ?
O2W K3 O6 134.80(8) . 3_445 ?
O7 K3 O6 65.76(5) 5_566 3_445 ?
O7 K3 O6 108.53(6) . 3_445 ?
O5W K3 O6 66.91(9) 3_445 3_445 ?
O1W K3 O6 133.00(7) . 3_445 ?
O3 K3 O6 67.36(6) 3_445 3_445 ?
O3 K3 O6 119.35(8) 8_465 3_445 ?
O2W K3 O6 134.80(8) . 8_465 ?
O7 K3 O6 108.53(6) 5_566 8_465 ?
O7 K3 O6 65.76(5) . 8_465 ?
O5W K3 O6 66.91(9) 3_445 8_465 ?
O1W K3 O6 133.00(7) . 8_465 ?
O3 K3 O6 119.35(8) 3_445 8_465 ?
O3 K3 O6 67.36(6) 8_465 8_465 ?
O6 K3 O6 64.02(8) 3_445 8_465 ?
O2W K3 K3 128.12(10) . 5_566 ?
O7 K3 K3 43.39(5) 5_566 5_566 ?
O7 K3 K3 43.39(5) . 5_566 ?
O5W K3 K3 148.13(10) 3_445 5_566 ?
O1W K3 K3 57.86(8) . 5_566 ?
O3 K3 K3 124.35(6) 3_445 5_566 ?
O3 K3 K3 124.35(6) 8_465 5_566 ?
O6 K3 K3 86.34(6) 3_445 5_566 ?
O6 K3 K3 86.34(6) 8_465 5_566 ?
O2W K3 K1 122.89(9) . 3_445 ?
O7 K3 K1 103.68(4) 5_566 3_445 ?
O7 K3 K1 103.68(4) . 3_445 ?
O5W K3 K1 39.14(9) 3_445 3_445 ?
O1W K3 K1 166.85(8) . 3_445 ?
O3 K3 K1 80.49(6) 3_445 3_445 ?
O3 K3 K1 80.50(6) 8_465 3_445 ?
O6 K3 K1 38.86(5) 3_445 3_445 ?
O6 K3 K1 38.86(5) 8_465 3_445 ?
K3 K3 K1 108.99(5) 5_566 3_445 ?
O2W K3 Pb1 31.19(8) . . ?
O7 K3 Pb1 95.03(3) 5_566 . ?
O7 K3 Pb1 95.03(3) . . ?
O5W K3 Pb1 114.94(9) 3_445 . ?
O1W K3 Pb1 39.07(7) . . ?
O3 K3 Pb1 84.98(5) 3_445 . ?
O3 K3 Pb1 84.98(5) 8_465 . ?
O6 K3 Pb1 147.89(4) 3_445 . ?
O6 K3 Pb1 147.89(4) 8_465 . ?
K3 K3 Pb1 96.93(5) 5_566 . ?
K1 K3 Pb1 154.08(4) 3_445 . ?
O2W Pb1 N4 93.39(7) . 6_565 ?
O2W Pb1 N4 93.39(7) . . ?
N4 Pb1 N4 139.59(11) 6_565 . ?
O2W Pb1 O4W 147.89(12) . . ?
N4 Pb1 O4W 76.65(6) 6_565 . ?
N4 Pb1 O4W 76.65(6) . . ?
O2W Pb1 O3W 70.49(11) . . ?
N4 Pb1 O3W 72.48(6) 6_565 . ?
N4 Pb1 O3W 72.48(6) . . ?
O4W Pb1 O3W 77.41(11) . . ?
O2W Pb1 K2 109.81(8) . . ?
N4 Pb1 K2 70.11(5) 6_565 . ?
N4 Pb1 K2 70.11(5) . . ?
O4W Pb1 K2 38.09(8) . . ?
O3W Pb1 K2 39.32(8) . . ?
O2W Pb1 K3 35.90(8) . . ?
N4 Pb1 K3 104.33(6) 6_565 . ?
N4 Pb1 K3 104.33(6) . . ?
O4W Pb1 K3 176.20(8) . . ?
O3W Pb1 K3 106.39(8) . . ?
K2 Pb1 K3 145.71(3) . . ?
O1 C1 N1 123.3(3) . . ?
O1 C1 N3 123.1(3) . . ?
N1 C1 N3 113.7(3) . . ?
O2 C2 N2 122.6(3) . . ?
O2 C2 N1 118.0(3) . . ?
N2 C2 N1 119.3(3) . . ?
O3 C3 N2 122.4(3) . . ?
O3 C3 N3 118.2(3) . . ?
N2 C3 N3 119.4(3) . . ?
O4 C4 N4 121.7(3) . . ?
O4 C4 N6 118.9(3) . . ?
N4 C4 N6 119.3(3) . . ?
O5 C5 N4 123.3(3) . . ?
O5 C5 N5 118.2(3) . . ?
N4 C5 N5 118.5(3) . . ?
O6 C6 N6 123.0(3) . . ?
O6 C6 N5 122.5(3) . . ?
N6 C6 N5 114.4(3) . . ?
O7 C7 N7 122.88(18) . 2_556 ?
O7 C7 N7 122.88(18) . . ?
N7 C7 N7 114.2(4) 2_556 . ?
O8 C8 N8 122.9(3) . . ?
O8 C8 N7 117.8(3) . . ?
N8 C8 N7 119.3(3) . . ?
C1 N1 C2 123.9(3) . . ?
C1 N1 H1 118.0 . . ?
C2 N1 H1 118.0 . . ?
C2 N2 C3 119.9(3) . . ?
C1 N3 C3 123.7(3) . . ?
C1 N3 H3 118.1 . . ?
C3 N3 H3 118.1 . . ?
C5 N4 C4 120.5(3) . . ?
C5 N4 Pb1 137.6(2) . . ?
C4 N4 Pb1 101.25(19) . . ?
C6 N5 C5 124.1(3) . . ?
C6 N5 H5 117.9 . . ?
C5 N5 H5 117.9 . . ?
C6 N6 C4 123.1(3) . . ?
C6 N6 H6 118.5 . . ?
C4 N6 H6 118.5 . . ?
C7 N7 C8 123.6(3) . . ?
C7 N7 H7 118.2 . . ?
C8 N7 H7 118.2 . . ?
C8 N8 C8 119.9(4) 2_556 . ?
C1 O1 K1 128.5(2) . 3_545 ?
C1 O1 K2 127.31(19) . . ?
K1 O1 K2 93.16(7) 3_545 . ?
C1 O1 K2 127.9(2) . 5_665 ?
K1 O1 K2 85.64(7) 3_545 5_665 ?
K2 O1 K2 78.70(7) . 5_665 ?
C3 O3 K3 133.6(2) . 3 ?
C5 O5 K2 143.8(2) . . ?
C6 O6 K1 127.7(2) . . ?
C6 O6 K3 125.3(2) . 3 ?
K1 O6 K3 89.64(7) . 3 ?
C7 O7 K3 133.39(5) . 5_566 ?
C7 O7 K3 133.39(5) . . ?
K3 O7 K3 93.22(10) 5_566 . ?
K3 O1W H1WA 114.5 . . ?
Pb1 O2W K3 112.91(14) . . ?
Pb1 O2W H2WA 109.0 . . ?
K3 O2W H2WA 109.0 . . ?
Pb1 O3W K2 102.76(13) . . ?
Pb1 O3W K1 171.19(14) . 7_565 ?
K2 O3W K1 86.06(11) . 7_565 ?
Pb1 O3W H3WA 111.2 . . ?
K2 O3W H3WA 111.2 . . ?
K1 O3W H3WA 64.7 7_565 . ?
Pb1 O4W K2 106.84(13) . . ?
Pb1 O4W H4WA 110.3 . . ?
K2 O4W H4WA 110.4 . . ?
K1 O5W K3 100.78(14) . 3 ?
K1 O5W H5WA 111.6 . . ?
K3 O5W H5WA 111.7 3 . ?
K1 O6W K2 98.64(14) . 3_455 ?
K1 O6W H6WA 112.0 . . ?
K2 O6W H6WA 112.1 3_455 . ?

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
N1 H1 O2 0.86 1.93 2.781(3) 173.0 7_665
N3 H3 O5 0.86 1.94 2.794(3) 173.6 .
N5 H5 O3 0.86 1.90 2.754(3) 173.0 .
N6 H6 O8 0.86 1.97 2.829(3) 173.8 .
N7 H7 O4 0.86 1.95 2.812(3) 175.3 .
O1W H1WA O6 1.01 1.93 2.889(4) 158.1 4_546
O2W H2WA N2 0.85 1.90 2.733(3) 168.1 3_445
O3W H3WA O2 0.85 2.02 2.863(3) 172.3 8_465
O4W H4WA N8 0.85 2.03 2.881(4) 177.5 3_545
O6W H6WA O8 0.85 2.00 2.827(3) 165.6 6_575

_refine_diff_density_max         2.426
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.160

