#------------------------------------------------------------------------------
#$Date: 2015-07-11 01:45:04 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143727 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/48/7054803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7054803
loop_
_publ_author_name
'Chen, Ling'
'Yan, Cheng'
'Pan, Mei'
'Fan, Yuan-Zhong'
'Zhang, Lu-Yin'
'Yin, Shao-Yun'
'Hou, Ya-Jun'
'Wu, Kai'
'Jiang, Ji-Jun'
'Su, Cheng-Yong'
_publ_section_title
;
 Semidirected versus holodirected coordination and single-component white
 light luminescence in Pb(ii) complexes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5287
_journal_paper_doi               10.1039/C5NJ00720H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C51 H43 Cl2 N8 O7 Pb Zn'
_chemical_formula_weight         1223.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.303(3)
_cell_angle_beta                 108.155(4)
_cell_angle_gamma                108.110(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0328(5)
_cell_length_b                   14.6898(5)
_cell_length_c                   16.6176(8)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.88
_cell_measurement_theta_min      2.70
_cell_volume                     2820.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17475
_diffrn_reflns_theta_full        62.49
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.565
_exptl_absorpt_correction_T_max  0.3275
_exptl_absorpt_correction_T_min  0.2535
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.164
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2209P)²+3.1477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2925
_reflns_number_gt                7215
_reflns_number_total             8818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00720h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7054800--7054803.cif.'
_cod_database_code               7054803
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.4673(15) -0.3422(10) 0.5591(9) 0.091(4) Uani 1 1 d .
C2 C 0.5055(10) -0.2666(8) 0.6363(7) 0.070(3) Uani 1 1 d .
C3 C 0.4523(11) -0.1985(10) 0.6409(8) 0.080(3) Uani 1 1 d .
H3 H 0.3908 -0.1998 0.5931 0.096 Uiso 1 1 calc R
C4 C 0.4877(10) -0.1294(8) 0.7141(7) 0.073(3) Uani 1 1 d .
H4 H 0.4500 -0.0853 0.7154 0.088 Uiso 1 1 calc R
C5 C 0.5803(8) -0.1258(7) 0.7866(6) 0.059(2) Uani 1 1 d .
C6 C 0.6325(10) -0.1925(8) 0.7842(7) 0.066(2) Uani 1 1 d .
H6 H 0.6927 -0.1907 0.8332 0.079 Uiso 1 1 calc R
C7 C 0.5998(12) -0.2625(8) 0.7124(8) 0.074(3) Uani 1 1 d .
H7 H 0.6378 -0.3067 0.7127 0.089 Uiso 1 1 calc R
C8 C 0.6254(8) -0.0494(8) 0.8683(7) 0.066(2) Uani 1 1 d .
H8A H 0.6580 -0.0757 0.9178 0.079 Uiso 1 1 calc R
H8B H 0.6859 0.0072 0.8651 0.079 Uiso 1 1 calc R
C9 C 0.4002(10) -0.1806(8) 0.8961(7) 0.071(3) Uani 1 1 d .
H9 H 0.4465 -0.2171 0.8937 0.085 Uiso 1 1 calc R
C10 C 0.2943(12) -0.2196(10) 0.9040(8) 0.082(3) Uani 1 1 d .
H10 H 0.2671 -0.2856 0.9057 0.098 Uiso 1 1 calc R
C11 C 0.2263(12) -0.1658(9) 0.9095(7) 0.083(4) Uani 1 1 d .
H11 H 0.1568 -0.1963 0.9172 0.099 Uiso 1 1 calc R
C12 C 0.2582(10) -0.0650(8) 0.9040(7) 0.068(3) Uani 1 1 d .
H12 H 0.2108 -0.0295 0.9057 0.082 Uiso 1 1 calc R
C13 C 0.3647(8) -0.0237(7) 0.8959(6) 0.057(2) Uani 1 1 d .
C14 C 0.4333(8) -0.0804(7) 0.8917(6) 0.057(2) Uani 1 1 d .
C15 C 0.5181(7) 0.0682(7) 0.8762(5) 0.0530(19) Uani 1 1 d .
C16 C 0.6032(8) 0.1577(7) 0.8631(6) 0.0533(19) Uani 1 1 d .
H16A H 0.6608 0.1944 0.9183 0.064 Uiso 1 1 calc R
H16B H 0.6422 0.1384 0.8275 0.064 Uiso 1 1 calc R
C17 C 0.2660(14) -0.1830(18) 0.3487(14) 0.139(9) Uani 1 1 d .
C18 C 0.2787(14) -0.0803(13) 0.4000(11) 0.108(5) Uani 1 1 d .
C19 C 0.276(2) -0.0027(17) 0.3634(12) 0.174(13) Uani 1 1 d .
H19 H 0.2629 -0.0091 0.3045 0.209 Uiso 1 1 calc R
C20 C 0.2934(17) 0.0872(14) 0.4090(10) 0.123(7) Uani 1 1 d .
H20 H 0.2873 0.1385 0.3805 0.147 Uiso 1 1 calc R
C21 C 0.3192(16) 0.0994(10) 0.4961(9) 0.105(5) Uani 1 1 d .
C22 C 0.282(2) 0.0069(12) 0.5264(12) 0.124(6) Uani 1 1 d .
H22 H 0.2738 0.0098 0.5799 0.149 Uiso 1 1 calc R
C23 C 0.261(2) -0.0785(13) 0.4831(12) 0.141(8) Uani 1 1 d .
H23 H 0.2369 -0.1354 0.5038 0.170 Uiso 1 1 calc R
C24 C 0.3432(17) 0.1974(10) 0.5456(7) 0.105(5) Uani 1 1 d .
H24A H 0.4255 0.2334 0.5641 0.126 Uiso 1 1 calc R
H24B H 0.3045 0.2321 0.5065 0.126 Uiso 1 1 calc R
C25 C 0.2109(14) 0.2123(10) 0.6186(9) 0.098(5) Uani 1 1 d .
C26 C 0.1175(19) 0.2244(15) 0.5561(13) 0.140(9) Uani 1 1 d .
H26 H 0.1188 0.2221 0.5003 0.168 Uiso 1 1 calc R
C27 C 0.038(3) 0.237(2) 0.567(2) 0.23(2) Uani 1 1 d .
H27 H -0.0220 0.2417 0.5214 0.279 Uiso 1 1 calc R
C28 C 0.0379(16) 0.2451(14) 0.6561(19) 0.166(12) Uani 1 1 d .
H28 H -0.0232 0.2579 0.6659 0.199 Uiso 1 1 calc R
C29 C 0.1268(12) 0.2343(10) 0.7295(12) 0.103(5) Uani 1 1 d .
H29 H 0.1267 0.2375 0.7856 0.124 Uiso 1 1 calc R
C30 C 0.2128(11) 0.2182(8) 0.7024(9) 0.087(4) Uani 1 1 d .
C31 C 0.3693(10) 0.1972(7) 0.7006(7) 0.068(3) Uani 1 1 d .
C32 C 0.4834(10) 0.1838(8) 0.7259(6) 0.067(2) Uani 1 1 d .
H32A H 0.4728 0.1156 0.7105 0.080 Uiso 1 1 calc R
H32B H 0.5307 0.2216 0.6965 0.080 Uiso 1 1 calc R
C33 C 1.1718(12) 0.5121(13) 1.2434(11) 0.111(6) Uani 1 1 d .
C34 C 1.0663(9) 0.5162(10) 1.1758(11) 0.099(5) Uani 1 1 d .
C35 C 0.9957(9) 0.4316(9) 1.1127(8) 0.075(3) Uani 1 1 d .
H35 H 1.0133 0.3750 1.1150 0.090 Uiso 1 1 calc R
C36 C 0.9009(9) 0.4331(8) 1.0481(7) 0.066(2) Uani 1 1 d .
H36 H 0.8528 0.3760 1.0082 0.080 Uiso 1 1 calc R
C37 C 0.8742(9) 0.5186(8) 1.0403(8) 0.069(3) Uani 1 1 d .
C38 C 0.9503(10) 0.6035(9) 1.1011(10) 0.087(4) Uani 1 1 d .
H38 H 0.9370 0.6619 1.0971 0.104 Uiso 1 1 calc R
C39 C 1.0440(10) 0.6006(11) 1.1660(10) 0.097(4) Uani 1 1 d .
H39 H 1.0940 0.6579 1.2048 0.116 Uiso 1 1 calc R
C40 C 0.7688(10) 0.5165(8) 0.9722(8) 0.073(3) Uani 1 1 d .
H40A H 0.7642 0.5812 0.9764 0.088 Uiso 1 1 calc R
H40B H 0.7732 0.4988 0.9162 0.088 Uiso 1 1 calc R
C41 C 0.6219(7) 0.4603(6) 1.0426(5) 0.0493(18) Uani 1 1 d .
C42 C 0.6598(9) 0.5358(7) 1.1130(6) 0.059(2) Uani 1 1 d .
H42 H 0.7251 0.5908 1.1240 0.070 Uiso 1 1 calc R
C43 C 0.5930(9) 0.5233(7) 1.1663(6) 0.061(2) Uani 1 1 d .
H43 H 0.6145 0.5718 1.2140 0.073 Uiso 1 1 calc R
C44 C 0.4985(9) 0.4430(7) 1.1502(7) 0.061(2) Uani 1 1 d .
H44 H 0.4573 0.4384 1.1874 0.074 Uiso 1 1 calc R
C45 C 0.4597(8) 0.3667(6) 1.0803(6) 0.0508(18) Uani 1 1 d .
H45 H 0.3944 0.3118 1.0701 0.061 Uiso 1 1 calc R
C46 C 0.5246(7) 0.3778(6) 1.0272(5) 0.0484(18) Uani 1 1 d .
C47 C 0.5949(7) 0.3610(6) 0.9262(5) 0.0497(18) Uani 1 1 d .
C48 C 0.6058(9) 0.3209(7) 0.8449(6) 0.059(2) Uani 1 1 d .
H48A H 0.5771 0.3536 0.7991 0.071 Uiso 1 1 calc R
H48B H 0.6862 0.3319 0.8539 0.071 Uiso 1 1 calc R
N1 N 0.5294(6) -0.0195(6) 0.8789(5) 0.0550(17) Uani 1 1 d .
N2 N 0.4202(7) 0.0685(6) 0.8850(5) 0.0556(17) Uani 1 1 d .
N3 N 0.3110(10) 0.1997(7) 0.6169(6) 0.082(3) Uani 1 1 d .
N4 N 0.3145(7) 0.2053(6) 0.7528(6) 0.065(2) Uani 1 1 d .
N5 N 0.6651(6) 0.4475(5) 0.9786(5) 0.0537(17) Uani 1 1 d .
N6 N 0.5096(6) 0.3157(5) 0.9517(4) 0.0492(15) Uani 1 1 d .
N7 N 0.5400(7) 0.2178(6) 0.8210(5) 0.0547(17) Uani 1 1 d .
O1 O 0.3841(11) -0.3448(11) 0.4979(9) 0.144(5) Uani 1 1 d .
O2 O 0.5197(15) -0.3947(9) 0.5535(7) 0.130(5) Uani 1 1 d .
O3 O 0.2574(16) -0.1807(13) 0.2729(12) 0.182(8) Uani 1 1 d .
O4 O 0.2335(13) -0.2526(9) 0.3877(9) 0.123(4) Uani 1 1 d .
H4A H 0.2003 -0.3044 0.3529 0.185 Uiso 1 1 calc R
O5 O 1.1989(9) 0.4406(10) 1.2407(8) 0.138(6) Uani 1 1 d .
O6 O 1.2280(9) 0.5883(10) 1.3055(8) 0.135(5) Uani 1 1 d .
Cl1 Cl 0.2352(2) 0.1682(3) 0.9326(2) 0.0937(10) Uani 1 1 d .
Cl2 Cl 0.5040(3) -0.4227(2) 0.33998(19) 0.0833(8) Uani 1 1 d .
Zn2 Zn 0.37996(10) 0.19248(9) 0.87781(8) 0.0552(3) Uani 1 1 d .
Pb1 Pb 0.34871(4) -0.49665(3) 0.40695(3) 0.0798(3) Uani 1 1 d .
O7 O 0.179(2) -0.570(2) 0.4843(18) 0.206(9) Uani 1 1 d U
N8 N 0.178(3) -0.460(3) 0.588(2) 0.206(10) Uani 1 1 d U
C1A C 0.138(2) -0.393(2) 0.540(2) 0.206(16) Uani 1 1 d .
H1AA H 0.1973 -0.3540 0.5214 0.309 Uiso 1 1 calc R
H1AB H 0.1180 -0.3522 0.5753 0.309 Uiso 1 1 calc R
H1AC H 0.0708 -0.4294 0.4899 0.309 Uiso 1 1 calc R
C1B C 0.216(4) -0.418(3) 0.696(3) 0.232(16) Uani 1 1 d U
H1BA H 0.2662 -0.4484 0.7289 0.348 Uiso 1 1 calc R
H1BB H 0.1472 -0.4342 0.7108 0.348 Uiso 1 1 calc R
H1BC H 0.2541 -0.3487 0.7092 0.348 Uiso 1 1 calc R
C1C C 0.212(3) -0.529(3) 0.564(3) 0.193(12) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 120.6(15) . .
O2 C1 C2 121.9(16) . .
O1 C1 C2 117.3(15) . .
C7 C2 C3 117.1(10) . .
C7 C2 C1 120.1(12) . .
C3 C2 C1 122.8(12) . .
C4 C3 C2 122.1(11) . .
C5 C4 C3 120.0(11) . .
C6 C5 C4 119.1(10) . .
C6 C5 C8 118.6(9) . .
C4 C5 C8 122.3(9) . .
C5 C6 C7 122.7(10) . .
C2 C7 C6 119.1(10) . .
N1 C8 C5 110.2(8) . .
C10 C9 C14 114.5(11) . .
C9 C10 C11 123.3(12) . .
C10 C11 C12 122.5(12) . .
C13 C12 C11 115.4(12) . .
N2 C13 C12 131.3(10) . .
N2 C13 C14 107.9(8) . .
C12 C13 C14 120.7(9) . .
N1 C14 C9 130.3(10) . .
N1 C14 C13 106.1(8) . .
C9 C14 C13 123.5(10) . .
N2 C15 N1 112.1(8) . .
N2 C15 C16 122.2(8) . .
N1 C15 C16 125.7(8) . .
N7 C16 C15 108.5(7) . .
O3 C17 O4 132.9(18) . .
O3 C17 C18 112(2) . .
O4 C17 C18 110.9(15) . .
C19 C18 C23 116.4(18) . .
C19 C18 C17 123.4(18) . .
C23 C18 C17 118.2(18) . .
C18 C19 C20 123.2(16) . .
C21 C20 C19 119.2(17) . .
C20 C21 C22 113.3(14) . .
C20 C21 C24 119.2(14) . .
C22 C21 C24 124.3(14) . .
C23 C22 C21 124.2(16) . .
C22 C23 C18 116.5(17) . .
N3 C24 C21 117.1(12) . .
C26 C25 N3 133.6(18) . .
C26 C25 C30 117.9(19) . .
N3 C25 C30 108.4(11) . .
C27 C26 C25 127(3) . .
C26 C27 C28 117.1(17) . .
C27 C28 C29 124(2) . .
C30 C29 C28 109.4(19) . .
C25 C30 C29 124.6(13) . .
C25 C30 N4 107.4(13) . .
C29 C30 N4 128.0(14) . .
N4 C31 N3 113.6(11) . .
N4 C31 C32 125.1(9) . .
N3 C31 C32 121.3(11) . .
N7 C32 C31 107.1(8) . .
O5 C33 O6 123.3(14) . .
O5 C33 C34 121.1(12) . .
O6 C33 C34 115.6(14) . .
C39 C34 C35 118.5(14) . .
C39 C34 C33 123.2(11) . .
C35 C34 C33 117.8(13) . .
C36 C35 C34 119.8(13) . .
C35 C36 C37 121.8(10) . .
C36 C37 C38 117.1(11) . .
C36 C37 C40 120.3(10) . .
C38 C37 C40 122.5(11) . .
C39 C38 C37 120.4(12) . .
C34 C39 C38 122.2(11) . .
N5 C40 C37 112.0(9) . .
N5 C41 C46 106.8(8) . .
N5 C41 C42 131.7(9) . .
C46 C41 C42 121.5(9) . .
C43 C42 C41 115.8(9) . .
C44 C43 C42 121.8(9) . .
C43 C44 C45 123.1(10) . .
C44 C45 C46 115.7(8) . .
C45 C46 C41 122.0(8) . .
C45 C46 N6 130.4(8) . .
C41 C46 N6 107.6(8) . .
N6 C47 N5 112.6(8) . .
N6 C47 C48 122.0(8) . .
N5 C47 C48 125.3(8) . .
N7 C48 C47 109.0(7) . .
C15 N1 C14 107.2(8) . .
C15 N1 C8 127.8(9) . .
C14 N1 C8 125.0(8) . .
C15 N2 C13 106.7(8) . .
C15 N2 Zn2 119.4(6) . .
C13 N2 Zn2 133.8(7) . .
C31 N3 C25 104.6(11) . .
C31 N3 C24 130.2(13) . .
C25 N3 C24 125.1(11) . .
C31 N4 C30 105.9(11) . .
C31 N4 Zn2 119.9(7) . .
C30 N4 Zn2 134.2(9) . .
C47 N5 C41 107.4(7) . .
C47 N5 C40 128.3(9) . .
C41 N5 C40 124.3(8) . .
C47 N6 C46 105.7(7) . .
C47 N6 Zn2 121.2(6) . .
C46 N6 Zn2 132.5(6) . .
C48 N7 C16 113.8(7) . .
C48 N7 C32 112.7(8) . .
C16 N7 C32 113.2(8) . .
C48 N7 Zn2 106.0(6) . .
C16 N7 Zn2 104.5(5) . .
C32 N7 Zn2 105.6(6) . .
C1 O1 Pb1 100.3(11) . .
C1 O2 Pb1 162.4(9) . 2_646
C1 O2 Pb1 89.0(11) . .
Pb1 O2 Pb1 104.7(4) 2_646 .
C33 O5 Pb1 91.3(9) . 1_666
C33 O6 Pb1 95.0(11) . 1_666
N6 Zn2 N4 112.6(3) . .
N6 Zn2 N2 114.4(3) . .
N4 Zn2 N2 110.6(3) . .
N6 Zn2 Cl1 106.5(2) . .
N4 Zn2 Cl1 107.3(3) . .
N2 Zn2 Cl1 104.8(2) . .
N6 Zn2 N7 73.1(3) . .
N4 Zn2 N7 73.9(3) . .
N2 Zn2 N7 74.4(3) . .
Cl1 Zn2 N7 178.7(2) . .
O1 Pb1 O6 75.8(5) . 1_444
O1 Pb1 Cl2 95.6(4) . .
O6 Pb1 Cl2 85.3(4) 1_444 .
O1 Pb1 O2 123.5(5) . 2_646
O6 Pb1 O2 155.3(4) 1_444 2_646
Cl2 Pb1 O2 78.1(3) . 2_646
O1 Pb1 O2 48.3(4) . .
O6 Pb1 O2 120.7(3) 1_444 .
Cl2 Pb1 O2 82.6(3) . .
O2 Pb1 O2 75.3(4) 2_646 .
O1 Pb1 O5 124.7(5) . 1_444
O6 Pb1 O5 49.0(3) 1_444 1_444
Cl2 Pb1 O5 85.3(4) . 1_444
O2 Pb1 O5 110.8(3) 2_646 1_444
O2 Pb1 O5 165.0(5) . 1_444
C1C N8 C1A 130(4) . .
C1C N8 C1B 119(3) . .
C1A N8 C1B 109(3) . .
N8 C1C O7 123(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.193(19) .
C1 O1 1.22(2) .
C1 C2 1.475(18) .
C2 C7 1.444(17) .
C2 C3 1.392(17) .
C3 C4 1.377(17) .
C4 C5 1.398(15) .
C5 C6 1.360(15) .
C5 C8 1.520(14) .
C6 C7 1.376(16) .
C8 N1 1.503(12) .
C9 C10 1.372(18) .
C9 C14 1.414(15) .
C10 C11 1.38(2) .
C11 C12 1.426(17) .
C12 C13 1.385(15) .
C13 N2 1.377(13) .
C13 C14 1.411(15) .
C14 N1 1.383(13) .
C15 N2 1.331(12) .
C15 N1 1.343(12) .
C15 C16 1.513(13) .
C16 N7 1.461(12) .
C17 O3 1.23(3) .
C17 O4 1.28(3) .
C17 C18 1.61(3) .
C18 C19 1.34(3) .
C18 C23 1.47(3) .
C19 C20 1.39(3) .
C20 C21 1.36(2) .
C21 C22 1.48(2) .
C21 C24 1.49(2) .
C22 C23 1.30(3) .
C24 N3 1.38(2) .
C25 C26 1.40(2) .
C25 N3 1.38(2) .
C25 C30 1.38(2) .
C26 C27 1.17(5) .
C27 C28 1.48(5) .
C28 C29 1.46(2) .
C29 C30 1.41(2) .
C30 N4 1.407(15) .
C31 N4 1.304(16) .
C31 N3 1.371(14) .
C31 C32 1.494(17) .
C32 N7 1.490(12) .
C33 O5 1.21(2) .
C33 O6 1.305(17) .
C33 C34 1.50(2) .
C34 C39 1.37(2) .
C34 C35 1.407(17) .
C35 C36 1.368(16) .
C36 C37 1.409(17) .
C37 C38 1.406(17) .
C37 C40 1.472(17) .
C38 C39 1.37(2) .
C40 N5 1.457(12) .
C41 N5 1.376(12) .
C41 C46 1.393(13) .
C41 C42 1.395(14) .
C42 C43 1.409(15) .
C43 C44 1.350(15) .
C44 C45 1.396(14) .
C45 C46 1.387(13) .
C46 N6 1.418(11) .
C47 N6 1.317(11) .
C47 N5 1.350(12) .
C47 C48 1.498(13) .
C48 N7 1.441(13) .
N2 Zn2 2.048(8) .
N4 Zn2 2.034(9) .
N6 Zn2 2.027(7) .
N7 Zn2 2.485(8) .
O1 Pb1 2.427(12) .
O2 Pb1 2.660(12) 2_646
O2 Pb1 2.671(14) .
O5 Pb1 2.726(11) 1_666
O6 Pb1 2.600(13) 1_666
Cl1 Zn2 2.284(3) .
Cl2 Pb1 2.595(3) .
Pb1 O6 2.600(13) 1_444
Pb1 O2 2.660(12) 2_646
Pb1 O5 2.726(11) 1_444
O7 C1C 1.29(4) .
N8 C1C 1.30(4) .
N8 C1A 1.43(4) .
N8 C1B 1.72(5) .
loop_
_geom_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_4
O2 C1 C2 C7 -8.2(19) . .
O1 C1 C2 C7 177.0(14) . .
O2 C1 C2 C3 173.7(14) . .
O1 C1 C2 C3 -1(2) . .
C7 C2 C3 C4 0.6(18) . .
C1 C2 C3 C4 178.8(12) . .
C2 C3 C4 C5 0(2) . .
C3 C4 C5 C6 -1.5(18) . .
C3 C4 C5 C8 178.2(11) . .
C4 C5 C6 C7 1.7(16) . .
C8 C5 C6 C7 -178.1(10) . .
C3 C2 C7 C6 -0.5(16) . .
C1 C2 C7 C6 -178.8(11) . .
C5 C6 C7 C2 -0.6(16) . .
C6 C5 C8 N1 -150.3(9) . .
C4 C5 C8 N1 30.0(15) . .
C14 C9 C10 C11 -1.6(18) . .
C9 C10 C11 C12 2.6(19) . .
C10 C11 C12 C13 -2.3(16) . .
C11 C12 C13 N2 176.6(9) . .
C11 C12 C13 C14 1.3(14) . .
C10 C9 C14 N1 -175.8(10) . .
C10 C9 C14 C13 0.5(15) . .
N2 C13 C14 N1 0.4(9) . .
C12 C13 C14 N1 176.7(8) . .
N2 C13 C14 C9 -176.7(9) . .
C12 C13 C14 C9 -0.5(14) . .
N2 C15 C16 N7 -27.6(11) . .
N1 C15 C16 N7 151.2(8) . .
O3 C17 C18 C19 2(3) . .
O4 C17 C18 C19 -159(2) . .
O3 C17 C18 C23 165.3(19) . .
O4 C17 C18 C23 4(3) . .
C23 C18 C19 C20 20(4) . .
C17 C18 C19 C20 -177(2) . .
C18 C19 C20 C21 3(4) . .
C19 C20 C21 C22 -22(3) . .
C19 C20 C21 C24 177(2) . .
C20 C21 C22 C23 20(3) . .
C24 C21 C22 C23 180(2) . .
C21 C22 C23 C18 1(4) . .
C19 C18 C23 C22 -21(3) . .
C17 C18 C23 C22 174(2) . .
C20 C21 C24 N3 147.4(18) . .
C22 C21 C24 N3 -11(3) . .
N3 C25 C26 C27 -178(2) . .
C30 C25 C26 C27 -2(3) . .
C25 C26 C27 C28 3(4) . .
C26 C27 C28 C29 -3(4) . .
C27 C28 C29 C30 2(3) . .
C26 C25 C30 C29 1(2) . .
N3 C25 C30 C29 177.9(12) . .
C26 C25 C30 N4 -179.2(14) . .
N3 C25 C30 N4 -2.1(13) . .
C28 C29 C30 C25 -1(2) . .
C28 C29 C30 N4 179.1(13) . .
N4 C31 C32 N7 -20.6(14) . .
N3 C31 C32 N7 161.0(9) . .
O5 C33 C34 C39 -167.0(19) . .
O6 C33 C34 C39 16(3) . .
O5 C33 C34 C35 4(3) . .
O6 C33 C34 C35 -173.1(17) . .
C39 C34 C35 C36 -6(2) . .
C33 C34 C35 C36 -177.7(14) . .
C34 C35 C36 C37 2.9(18) . .
C35 C36 C37 C38 1.1(17) . .
C35 C36 C37 C40 -177.4(11) . .
C36 C37 C38 C39 -2(2) . .
C40 C37 C38 C39 176.5(13) . .
C35 C34 C39 C38 5(2) . .
C33 C34 C39 C38 176.4(16) . .
C37 C38 C39 C34 -1(2) . .
C36 C37 C40 N5 58.8(15) . .
C38 C37 C40 N5 -119.6(13) . .
N5 C41 C42 C43 -179.6(9) . .
C46 C41 C42 C43 -0.6(13) . .
C41 C42 C43 C44 0.3(14) . .
C42 C43 C44 C45 0.0(15) . .
C43 C44 C45 C46 0.0(14) . .
C44 C45 C46 C41 -0.3(12) . .
C44 C45 C46 N6 -179.6(8) . .
N5 C41 C46 C45 179.9(7) . .
C42 C41 C46 C45 0.6(13) . .
N5 C41 C46 N6 -0.7(9) . .
C42 C41 C46 N6 -179.9(8) . .
N6 C47 C48 N7 -20.4(12) . .
N5 C47 C48 N7 163.0(8) . .
N2 C15 N1 C14 -1.0(10) . .
C16 C15 N1 C14 -179.9(8) . .
N2 C15 N1 C8 177.7(8) . .
C16 C15 N1 C8 -1.2(14) . .
C9 C14 N1 C15 177.2(10) . .
C13 C14 N1 C15 0.3(9) . .
C9 C14 N1 C8 -1.6(15) . .
C13 C14 N1 C8 -178.4(8) . .
C5 C8 N1 C15 -114.3(10) . .
C5 C8 N1 C14 64.2(12) . .
N1 C15 N2 C13 1.2(10) . .
C16 C15 N2 C13 -179.8(8) . .
N1 C15 N2 Zn2 -177.4(6) . .
C16 C15 N2 Zn2 1.6(11) . .
C12 C13 N2 C15 -176.7(10) . .
C14 C13 N2 C15 -1.0(9) . .
C12 C13 N2 Zn2 1.7(15) . .
C14 C13 N2 Zn2 177.4(6) . .
N4 C31 N3 C25 1.1(13) . .
C32 C31 N3 C25 179.7(10) . .
N4 C31 N3 C24 176.9(11) . .
C32 C31 N3 C24 -4.6(18) . .
C26 C25 N3 C31 177.1(17) . .
C30 C25 N3 C31 0.7(13) . .
C26 C25 N3 C24 1(2) . .
C30 C25 N3 C24 -175.3(11) . .
C21 C24 N3 C31 86.4(18) . .
C21 C24 N3 C25 -98.6(17) . .
N3 C31 N4 C30 -2.4(12) . .
C32 C31 N4 C30 179.1(10) . .
N3 C31 N4 Zn2 175.1(7) . .
C32 C31 N4 Zn2 -3.4(14) . .
C25 C30 N4 C31 2.8(12) . .
C29 C30 N4 C31 -177.3(12) . .
C25 C30 N4 Zn2 -174.3(8) . .
C29 C30 N4 Zn2 5.7(18) . .
N6 C47 N5 C41 -0.7(10) . .
C48 C47 N5 C41 176.1(8) . .
N6 C47 N5 C40 178.6(9) . .
C48 C47 N5 C40 -4.6(15) . .
C46 C41 N5 C47 0.9(9) . .
C42 C41 N5 C47 180.0(9) . .
C46 C41 N5 C40 -178.5(9) . .
C42 C41 N5 C40 0.6(15) . .
C37 C40 N5 C47 -108.7(12) . .
C37 C40 N5 C41 70.5(13) . .
N5 C47 N6 C46 0.3(9) . .
C48 C47 N6 C46 -176.7(8) . .
N5 C47 N6 Zn2 172.5(5) . .
C48 C47 N6 Zn2 -4.5(11) . .
C45 C46 N6 C47 179.6(8) . .
C41 C46 N6 C47 0.3(9) . .
C45 C46 N6 Zn2 8.7(13) . .
C41 C46 N6 Zn2 -170.6(6) . .
C47 C48 N7 C16 -85.6(9) . .
C47 C48 N7 C32 143.8(8) . .
C47 C48 N7 Zn2 28.8(8) . .
C15 C16 N7 C48 148.3(7) . .
C15 C16 N7 C32 -81.3(9) . .
C15 C16 N7 Zn2 33.1(8) . .
C31 C32 N7 C48 -87.4(10) . .
C31 C32 N7 C16 141.7(8) . .
C31 C32 N7 Zn2 27.9(9) . .
O2 C1 O1 Pb1 14.2(19) . .
C2 C1 O1 Pb1 -170.9(9) . .
O1 C1 O2 Pb1 -154(4) . 2_646
C2 C1 O2 Pb1 31(5) . 2_646
O1 C1 O2 Pb1 -12.7(17) . .
C2 C1 O2 Pb1 172.7(11) . .
O6 C33 O5 Pb1 12(2) . 1_666
C34 C33 O5 Pb1 -165.4(17) . 1_666
O5 C33 O6 Pb1 -12(2) . 1_666
C34 C33 O6 Pb1 164.9(15) . 1_666
C47 N6 Zn2 N4 -47.8(7) . .
C46 N6 Zn2 N4 122.0(7) . .
C47 N6 Zn2 N2 79.6(7) . .
C46 N6 Zn2 N2 -110.6(7) . .
C47 N6 Zn2 Cl1 -165.2(6) . .
C46 N6 Zn2 Cl1 4.6(7) . .
C47 N6 Zn2 N7 16.1(6) . .
C46 N6 Zn2 N7 -174.1(7) . .
C31 N4 Zn2 N6 78.9(8) . .
C30 N4 Zn2 N6 -104.4(9) . .
C31 N4 Zn2 N2 -50.5(8) . .
C30 N4 Zn2 N2 126.2(9) . .
C31 N4 Zn2 Cl1 -164.2(7) . .
C30 N4 Zn2 Cl1 12.5(10) . .
C31 N4 Zn2 N7 15.5(7) . .
C30 N4 Zn2 N7 -167.8(10) . .
C15 N2 Zn2 N6 -48.8(7) . .
C13 N2 Zn2 N6 133.0(8) . .
C15 N2 Zn2 N4 79.7(7) . .
C13 N2 Zn2 N4 -98.5(8) . .
C15 N2 Zn2 Cl1 -165.0(6) . .
C13 N2 Zn2 Cl1 16.8(8) . .
C15 N2 Zn2 N7 14.0(6) . .
C13 N2 Zn2 N7 -164.2(9) . .
C48 N7 Zn2 N6 -25.0(5) . .
C16 N7 Zn2 N6 95.5(6) . .
C32 N7 Zn2 N6 -144.9(6) . .
C48 N7 Zn2 N4 95.3(6) . .
C16 N7 Zn2 N4 -144.2(6) . .
C32 N7 Zn2 N4 -24.5(6) . .
C48 N7 Zn2 N2 -147.2(6) . .
C16 N7 Zn2 N2 -26.7(5) . .
C32 N7 Zn2 N2 93.0(6) . .
C48 N7 Zn2 Cl1 -97(10) . .
C16 N7 Zn2 Cl1 24(10) . .
C32 N7 Zn2 Cl1 143(10) . .
C1 O1 Pb1 O6 -165.8(13) . 1_444
C1 O1 Pb1 Cl2 -82.1(11) . .
C1 O1 Pb1 O2 -2.7(14) . 2_646
C1 O1 Pb1 O2 -7.2(9) . .
C1 O1 Pb1 O5 -170.3(10) . 1_444
C1 O2 Pb1 O1 7.3(9) . .
Pb1 O2 Pb1 O1 176.1(9) 2_646 .
C1 O2 Pb1 O6 31.6(11) . 1_444
Pb1 O2 Pb1 O6 -159.6(5) 2_646 1_444
C1 O2 Pb1 Cl2 111.6(9) . .
Pb1 O2 Pb1 Cl2 -79.6(4) 2_646 .
C1 O2 Pb1 O2 -168.8(12) . 2_646
Pb1 O2 Pb1 O2 0.000(1) 2_646 2_646
C1 O2 Pb1 O5 75.0(17) . 1_444
Pb1 O2 Pb1 O5 -116.2(11) 2_646 1_444
C1A N8 C1C O7 -24(7) . .
C1B N8 C1C O7 174(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 575 151 ' '
