#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506825.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_4506825
loop_
_publ_author_name
'Deng, Dongsheng'
'Liu, Leilei'
'Ji, Bao-Ming'
'Yin, Guojie'
'Du, Chenxia'
_publ_section_title
;
 Temperature, Cooling Rate, and Additive-Controlled Supramolecular
 Isomerism in Four Pb(II) Coordination Polymers with an in Situ Ligand
 Transformation Reaction
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5338
_journal_paper_doi               10.1021/cg300900m
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C30 H28 N4 O10 Pb2'
_chemical_formula_weight         1018.94
_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
_cell_angle_alpha                118.0390(10)
_cell_angle_beta                 105.7820(10)
_cell_angle_gamma                92.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   11.795(2)
_cell_length_b                   13.2729(11)
_cell_length_c                   13.9455(12)
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.38
_cell_volume                     1815.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13017
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.315
_exptl_absorpt_correction_T_max  0.6049
_exptl_absorpt_correction_T_min  0.1220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0273
_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)+(0.0234P)²+1.3574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                5330
_reflns_number_total             6528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300900m_si_002.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1815.8(4)
_cod_database_code               4506825
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
Pb1 Pb 0.180775(17) 0.538049(18) 0.561342(16) 0.03495(7) Uani 1 1 d D
Pb2 Pb 0.023691(17) 0.512640(18) 0.172165(16) 0.03293(7) Uani 1 1 d .
N1 N 0.9583(4) 1.2719(4) 0.6955(4) 0.0357(11) Uani 1 1 d .
N2 N 0.3729(4) 0.5624(4) 0.7176(4) 0.0369(11) Uani 1 1 d .
N3 N 0.7703(4) 1.2359(4) 1.2948(5) 0.0520(14) Uani 1 1 d .
N4 N 0.2534(4) 0.6110(4) 0.2346(3) 0.0357(11) Uani 1 1 d .
O1 O 0.1472(3) 0.5148(4) 0.7221(3) 0.0535(11) Uani 1 1 d .
O2 O 0.2222(4) 0.5203(4) 0.8878(4) 0.0605(13) Uani 1 1 d .
O3 O 1.0695(4) 1.2206(5) 1.3056(5) 0.095(2) Uani 1 1 d .
O4 O 0.9950(4) 1.3571(4) 1.4251(4) 0.0579(12) Uani 1 1 d .
O5 O 0.1622(3) 0.5550(4) 0.3672(3) 0.0484(8) Uani 1 1 d U
O6 O 0.3411(4) 0.6162(4) 0.5017(3) 0.0564(9) Uani 1 1 d U
O7 O 1.0020(5) 1.1969(4) 0.9124(4) 0.0679(14) Uani 1 1 d .
O8 O 0.9989(3) 1.3708(3) 0.9254(3) 0.0432(10) Uani 1 1 d .
O9 O 0.1111(5) 0.3014(5) 0.1459(4) 0.0879(17) Uani 1 1 d .
H1W H 0.0713 0.2528 0.1522 0.132 Uiso 1 1 d R
H2W H 0.1121 0.2744 0.0790 0.132 Uiso 1 1 d R
O10 O 0.2942(6) 0.3470(6) 0.4347(6) 0.123(2) Uani 1 1 d .
H3W H 0.2780 0.3464 0.3726 0.185 Uiso 1 1 d RD
H4W H 0.2512 0.2908 0.4276 0.185 Uiso 1 1 d RD
C1 C 0.3602(5) 0.5613(5) 0.8104(4) 0.0327(12) Uani 1 1 d .
C2 C 0.4597(5) 0.5901(5) 0.9060(5) 0.0379(13) Uani 1 1 d .
H2 H 0.4491 0.5887 0.9691 0.045 Uiso 1 1 calc R
C3 C 0.5749(5) 0.6208(5) 0.9082(5) 0.0390(13) Uani 1 1 d .
C4 C 0.5855(5) 0.6191(5) 0.8108(5) 0.0397(14) Uani 1 1 d .
H4 H 0.6609 0.6381 0.8079 0.048 Uiso 1 1 calc R
C5 C 0.4838(5) 0.5891(5) 0.7187(5) 0.0415(14) Uani 1 1 d .
H5 H 0.4927 0.5873 0.6536 0.050 Uiso 1 1 calc R
C6 C 0.2339(5) 0.5298(5) 0.8069(5) 0.0396(13) Uani 1 1 d .
C7 C 0.6828(5) 0.6623(5) 1.0142(5) 0.0466(15) Uani 1 1 d .
H7A H 0.7546 0.6494 0.9924 0.056 Uiso 1 1 calc R
H7B H 0.6742 0.6179 1.0515 0.056 Uiso 1 1 calc R
C8 C 0.6968(6) 0.7947(5) 1.1001(5) 0.0502(16) Uani 1 1 d .
H8A H 0.6275 0.8061 1.1260 0.060 Uiso 1 1 calc R
H8B H 0.7677 0.8193 1.1669 0.060 Uiso 1 1 calc R
C9 C 0.7080(6) 0.8704(5) 1.0475(5) 0.0554(17) Uani 1 1 d .
H9A H 0.7742 0.8555 1.0172 0.067 Uiso 1 1 calc R
H9B H 0.6349 0.8493 0.9837 0.067 Uiso 1 1 calc R
C10 C 0.7293(6) 0.9983(5) 1.1330(5) 0.0527(16) Uani 1 1 d .
C11 C 0.6366(6) 1.0525(6) 1.1569(7) 0.076(2) Uani 1 1 d .
H11 H 0.5578 1.0103 1.1189 0.091 Uiso 1 1 calc R
C12 C 0.6592(6) 1.1694(6) 1.2371(7) 0.083(3) Uani 1 1 d .
H12 H 0.5944 1.2038 1.2520 0.099 Uiso 1 1 calc R
C13 C 0.8625(5) 1.1844(5) 1.2733(5) 0.0421(14) Uani 1 1 d .
C14 C 0.8442(6) 1.0667(5) 1.1940(5) 0.0507(16) Uani 1 1 d .
H14 H 0.9102 1.0332 1.1815 0.061 Uiso 1 1 calc R
C15 C 0.9851(6) 1.2593(6) 1.3399(5) 0.0534(17) Uani 1 1 d .
C16 C 0.3276(5) 0.6305(5) 0.3368(4) 0.0330(12) Uani 1 1 d .
C17 C 0.4501(5) 0.6751(5) 0.3759(5) 0.0383(13) Uani 1 1 d .
H17 H 0.4980 0.6883 0.4474 0.046 Uiso 1 1 calc R
C18 C 0.5012(5) 0.6998(5) 0.3096(5) 0.0395(13) Uani 1 1 d .
C19 C 0.4234(5) 0.6828(5) 0.2072(5) 0.0469(15) Uani 1 1 d .
H19 H 0.4528 0.7020 0.1611 0.056 Uiso 1 1 calc R
C20 C 0.3016(5) 0.6373(5) 0.1719(5) 0.0467(15) Uani 1 1 d .
H20 H 0.2519 0.6248 0.1013 0.056 Uiso 1 1 calc R
C21 C 0.2731(5) 0.5976(6) 0.4059(5) 0.0511(9) Uani 1 1 d U
C22 C 0.6355(5) 0.7410(5) 0.3484(5) 0.0455(15) Uani 1 1 d .
H22A H 0.6587 0.7204 0.2809 0.055 Uiso 1 1 calc R
H22B H 0.6753 0.6995 0.3849 0.055 Uiso 1 1 calc R
C23 C 0.6806(5) 0.8715(5) 0.4317(5) 0.0509(16) Uani 1 1 d .
H23A H 0.6483 0.9140 0.3934 0.061 Uiso 1 1 calc R
H23B H 0.6525 0.8944 0.4969 0.061 Uiso 1 1 calc R
C24 C 0.8175(5) 0.9024(5) 0.4743(5) 0.0504(16) Uani 1 1 d .
H24A H 0.8487 0.8627 0.5161 0.061 Uiso 1 1 calc R
H24B H 0.8449 0.8737 0.4083 0.061 Uiso 1 1 calc R
C25 C 0.8690(5) 1.0318(5) 0.5518(5) 0.0420(14) Uani 1 1 d .
C26 C 0.9056(5) 1.0825(5) 0.6710(5) 0.0431(14) Uani 1 1 d .
H26 H 0.9018 1.0366 0.7044 0.052 Uiso 1 1 calc R
C27 C 0.9481(5) 1.2023(5) 0.7400(5) 0.0362(13) Uani 1 1 d .
C28 C 0.9274(5) 1.2214(5) 0.5811(5) 0.0419(14) Uani 1 1 d .
H28 H 0.9369 1.2680 0.5495 0.050 Uiso 1 1 calc R
C29 C 0.8818(5) 1.1032(5) 0.5072(5) 0.0468(15) Uani 1 1 d .
H29 H 0.8599 1.0721 0.4280 0.056 Uiso 1 1 calc R
C30 C 0.9857(5) 1.2604(6) 0.8697(5) 0.0432(14) Uani 1 1 d .
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'
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
O1 Pb1 O4 84.15(14) . 2_677
O1 Pb1 N2 64.89(13) . .
O4 Pb1 N2 131.02(14) 2_677 .
O1 Pb1 O6 143.93(12) . .
O4 Pb1 O6 114.58(15) 2_677 .
N2 Pb1 O6 80.28(13) . .
O1 Pb1 N3 86.58(16) . 2_677
O4 Pb1 N3 62.23(14) 2_677 2_677
N2 Pb1 N3 78.18(15) . 2_677
O6 Pb1 N3 77.00(15) . 2_677
O1 Pb1 O4 84.37(14) . 1_444
O4 Pb1 O4 79.42(15) 2_677 1_444
N2 Pb1 O4 129.78(15) . 1_444
O6 Pb1 O4 127.73(13) . 1_444
N3 Pb1 O4 141.29(14) 2_677 1_444
O1 Pb1 O5 167.24(12) . .
O4 Pb1 O5 85.75(14) 2_677 .
N2 Pb1 O5 127.87(12) . .
O6 Pb1 O5 48.38(11) . .
N3 Pb1 O5 95.59(15) 2_677 .
O4 Pb1 O5 86.12(13) 1_444 .
O1 Pb1 O10 108.11(18) . .
O4 Pb1 O10 151.93(15) 2_677 .
N2 Pb1 O10 76.54(15) . .
O6 Pb1 O10 70.30(18) . .
N3 Pb1 O10 141.35(17) 2_677 .
O4 Pb1 O10 76.89(15) 1_444 .
O5 Pb1 O10 77.87(17) . .
O8 Pb2 N1 65.71(13) 2_676 2_676
O8 Pb2 O5 131.79(13) 2_676 .
N1 Pb2 O5 75.24(14) 2_676 .
O8 Pb2 N4 79.48(13) 2_676 .
N1 Pb2 N4 74.15(14) 2_676 .
O5 Pb2 N4 63.04(12) . .
O8 Pb2 O2 84.73(13) 2_676 2_566
N1 Pb2 O2 90.23(14) 2_676 2_566
O5 Pb2 O2 123.62(12) . 2_566
N4 Pb2 O2 161.26(15) . 2_566
O8 Pb2 O1 122.28(12) 2_676 2_566
N1 Pb2 O1 83.98(13) 2_676 2_566
O5 Pb2 O1 78.25(11) . 2_566
N4 Pb2 O1 139.06(12) . 2_566
O2 Pb2 O1 45.80(11) 2_566 2_566
O8 Pb2 O9 138.08(13) 2_676 .
N1 Pb2 O9 146.25(14) 2_676 .
O5 Pb2 O9 71.37(14) . .
N4 Pb2 O9 86.40(15) . .
O2 Pb2 O9 112.20(15) 2_566 .
O1 Pb2 O9 93.83(14) 2_566 .
O8 Pb2 O8 67.69(14) 2_676 1_444
N1 Pb2 O8 133.22(13) 2_676 1_444
O5 Pb2 O8 139.10(12) . 1_444
N4 Pb2 O8 93.71(11) . 1_444
O2 Pb2 O8 89.52(12) 2_566 1_444
O1 Pb2 O8 125.76(11) 2_566 1_444
O9 Pb2 O8 74.17(12) . 1_444
C28 N1 C27 117.5(5) . .
C28 N1 Pb2 123.8(4) . 2_676
C27 N1 Pb2 116.2(3) . 2_676
C5 N2 C1 118.4(5) . .
C5 N2 Pb1 123.9(4) . .
C1 N2 Pb1 117.3(3) . .
C13 N3 C12 117.6(5) . .
C13 N3 Pb1 117.6(4) . 2_677
C12 N3 Pb1 124.8(4) . 2_677
C20 N4 C16 117.3(5) . .
C20 N4 Pb2 125.7(4) . .
C16 N4 Pb2 116.9(3) . .
C6 O1 Pb1 121.5(3) . .
C6 O1 Pb2 90.9(3) . 2_566
Pb1 O1 Pb2 147.12(16) . 2_566
C6 O2 Pb2 99.1(4) . 2_566
C15 O4 Pb1 121.6(4) . 2_677
C15 O4 Pb1 131.5(4) . 1_666
Pb1 O4 Pb1 100.58(15) 2_677 1_666
C21 O5 Pb2 123.7(3) . .
C21 O5 Pb1 90.5(3) . .
Pb2 O5 Pb1 145.70(15) . .
C21 O6 Pb1 98.0(3) . .
C30 O8 Pb2 121.8(3) . 2_676
C30 O8 Pb2 125.4(3) . 1_666
Pb2 O8 Pb2 112.31(14) 2_676 1_666
Pb2 O9 H1W 119.5 . .
Pb2 O9 H2W 98.3 . .
H1W O9 H2W 111.3 . .
Pb1 O10 H3W 100.8 . .
Pb1 O10 H4W 100.1 . .
H3W O10 H4W 110.9 . .
N2 C1 C2 121.0(5) . .
N2 C1 C6 117.5(5) . .
C2 C1 C6 121.5(5) . .
C3 C2 C1 120.6(5) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 117.2(5) . .
C4 C3 C7 121.1(5) . .
C2 C3 C7 121.6(5) . .
C5 C4 C3 119.5(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N2 C5 C4 123.4(5) . .
N2 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
O2 C6 O1 124.0(5) . .
O2 C6 C1 117.7(5) . .
O1 C6 C1 118.3(5) . .
C3 C7 C8 110.8(5) . .
C3 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 C8 C7 112.9(5) . .
C9 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 112.5(5) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C11 C10 C14 116.5(6) . .
C11 C10 C9 121.8(6) . .
C14 C10 C9 121.7(6) . .
C10 C11 C12 120.3(6) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
N3 C12 C11 123.1(7) . .
N3 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N3 C13 C14 121.4(5) . .
N3 C13 C15 116.7(5) . .
C14 C13 C15 121.9(6) . .
C10 C14 C13 121.1(6) . .
C10 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
O3 C15 O4 125.2(6) . .
O3 C15 C13 117.5(6) . .
O4 C15 C13 117.3(6) . .
N4 C16 C17 122.4(5) . .
N4 C16 C21 117.0(5) . .
C17 C16 C21 120.5(5) . .
C18 C17 C16 120.5(5) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 116.2(5) . .
C17 C18 C22 120.7(5) . .
C19 C18 C22 123.1(5) . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
N4 C20 C19 122.7(5) . .
N4 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
O6 C21 O5 123.1(5) . .
O6 C21 C16 117.6(5) . .
O5 C21 C16 119.2(5) . .
O6 C21 Pb1 58.0(3) . .
O5 C21 Pb1 65.2(3) . .
C16 C21 Pb1 175.6(4) . .
C18 C22 C23 114.8(5) . .
C18 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C18 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.5 . .
C24 C23 C22 110.8(5) . .
C24 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C25 C24 C23 113.9(5) . .
C25 C24 H24A 108.8 . .
C23 C24 H24A 108.8 . .
C25 C24 H24B 108.8 . .
C23 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C29 C25 C26 117.8(5) . .
C29 C25 C24 121.4(5) . .
C26 C25 C24 120.8(6) . .
C27 C26 C25 119.5(6) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
N1 C27 C26 122.3(5) . .
N1 C27 C30 116.9(5) . .
C26 C27 C30 120.8(5) . .
N1 C28 C29 123.2(6) . .
N1 C28 H28 118.4 . .
C29 C28 H28 118.4 . .
C25 C29 C28 119.6(5) . .
C25 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
O7 C30 O8 125.7(6) . .
O7 C30 C27 117.3(6) . .
O8 C30 C27 117.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.531(4) .
Pb1 O4 2.549(4) 2_677
Pb1 N2 2.564(4) .
Pb1 O6 2.614(4) .
Pb1 N3 2.630(5) 2_677
Pb1 O4 2.675(4) 1_444
Pb1 O5 2.771(4) .
Pb1 O10 2.952(7) .
Pb2 O8 2.477(4) 2_676
Pb2 N1 2.530(4) 2_676
Pb2 O5 2.539(4) .
Pb2 N4 2.671(4) .
Pb2 O2 2.743(4) 2_566
Pb2 O1 2.902(4) 2_566
Pb2 O9 2.925(6) .
Pb2 O8 2.964(4) 1_444
N1 C28 1.336(7) .
N1 C27 1.349(7) .
N1 Pb2 2.530(4) 2_676
N2 C5 1.334(7) .
N2 C1 1.348(6) .
N3 C13 1.337(7) .
N3 C12 1.341(8) .
N3 Pb1 2.630(5) 2_677
N4 C20 1.322(7) .
N4 C16 1.348(6) .
O1 C6 1.259(7) .
O1 Pb2 2.902(4) 2_566
O2 C6 1.234(6) .
O2 Pb2 2.743(4) 2_566
O3 C15 1.248(8) .
O4 C15 1.253(7) .
O4 Pb1 2.549(4) 2_677
O4 Pb1 2.675(4) 1_666
O5 C21 1.258(6) .
O6 C21 1.256(6) .
O7 C30 1.235(7) .
O8 C30 1.272(7) .
O8 Pb2 2.477(4) 2_676
O8 Pb2 2.964(4) 1_666
O9 H1W 0.8321 .
O9 H2W 0.8307 .
O10 H3W 0.8304 .
O10 H4W 0.8324 .
C1 C2 1.391(7) .
C1 C6 1.511(7) .
C2 C3 1.389(8) .
C2 H2 0.9300 .
C3 C4 1.386(8) .
C3 C7 1.502(7) .
C4 C5 1.374(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.561(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.517(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.504(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.367(9) .
C10 C14 1.387(8) .
C11 C12 1.378(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.388(8) .
C13 C15 1.489(8) .
C14 H14 0.9300 .
C16 C17 1.388(7) .
C16 C21 1.497(7) .
C17 C18 1.377(7) .
C17 H17 0.9300 .
C18 C19 1.378(8) .
C18 C22 1.510(7) .
C19 C20 1.389(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C23 1.524(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.522(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.514(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C29 1.379(8) .
C25 C26 1.391(8) .
C26 C27 1.390(8) .
C26 H26 0.9300 .
C27 C30 1.512(8) .
C28 C29 1.384(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
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
O9 H1W O3 0.83 2.38 3.024(9) 135.3 1_444
O9 H2W O7 0.83 2.03 2.738(7) 142.2 1_444
O10 H4W O3 0.83 2.17 2.692(8) 120.9 1_444
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
O1 Pb1 N2 C5 -177.9(5) . .
O4 Pb1 N2 C5 -121.8(4) 2_677 .
O6 Pb1 N2 C5 -7.5(4) . .
N3 Pb1 N2 C5 -86.2(5) 2_677 .
O4 Pb1 N2 C5 124.2(4) 1_444 .
O5 Pb1 N2 C5 1.7(5) . .
O10 Pb1 N2 C5 64.4(5) . .
C21 Pb1 N2 C5 -3.2(5) . .
Pb1 Pb1 N2 C5 178.3(3) 2_566 .
O1 Pb1 N2 C1 -5.9(4) . .
O4 Pb1 N2 C1 50.3(4) 2_677 .
O6 Pb1 N2 C1 164.5(4) . .
N3 Pb1 N2 C1 85.9(4) 2_677 .
O4 Pb1 N2 C1 -63.8(4) 1_444 .
O5 Pb1 N2 C1 173.8(3) . .
O10 Pb1 N2 C1 -123.6(4) . .
C21 Pb1 N2 C1 168.8(4) . .
Pb1 Pb1 N2 C1 -9.7(5) 2_566 .
O8 Pb2 N4 C20 -32.7(5) 2_676 .
N1 Pb2 N4 C20 -100.2(5) 2_676 .
O5 Pb2 N4 C20 178.6(5) . .
O2 Pb2 N4 C20 -65.7(7) 2_566 .
O1 Pb2 N4 C20 -160.7(4) 2_566 .
O9 Pb2 N4 C20 107.6(5) . .
O8 Pb2 N4 C20 33.8(5) 1_444 .
O8 Pb2 N4 C16 150.5(4) 2_676 .
N1 Pb2 N4 C16 83.0(4) 2_676 .
O5 Pb2 N4 C16 1.7(4) . .
O2 Pb2 N4 C16 117.5(5) 2_566 .
O1 Pb2 N4 C16 22.5(5) 2_566 .
O9 Pb2 N4 C16 -69.2(4) . .
O8 Pb2 N4 C16 -143.0(4) 1_444 .
O4 Pb1 O1 C6 -137.7(5) 2_677 .
N2 Pb1 O1 C6 3.3(4) . .
O6 Pb1 O1 C6 -13.0(6) . .
N3 Pb1 O1 C6 -75.2(5) 2_677 .
O4 Pb1 O1 C6 142.4(5) 1_444 .
O5 Pb1 O1 C6 -175.5(5) . .
O10 Pb1 O1 C6 68.2(5) . .
C21 Pb1 O1 C6 -21.7(11) . .
Pb1 Pb1 O1 C6 -178.8(5) 2_566 .
O4 Pb1 O1 Pb2 31.3(3) 2_677 2_566
N2 Pb1 O1 Pb2 172.2(4) . 2_566
O6 Pb1 O1 Pb2 156.0(3) . 2_566
N3 Pb1 O1 Pb2 93.7(4) 2_677 2_566
O4 Pb1 O1 Pb2 -48.6(3) 1_444 2_566
O5 Pb1 O1 Pb2 -6.6(9) . 2_566
O10 Pb1 O1 Pb2 -122.8(3) . 2_566
C21 Pb1 O1 Pb2 147.2(7) . 2_566
Pb1 Pb1 O1 Pb2 -9.8(3) 2_566 2_566
O8 Pb2 O5 C21 -45.5(6) 2_676 .
N1 Pb2 O5 C21 -81.8(5) 2_676 .
N4 Pb2 O5 C21 -2.3(5) . .
O2 Pb2 O5 C21 -162.0(5) 2_566 .
O1 Pb2 O5 C21 -168.6(5) 2_566 .
O9 Pb2 O5 C21 93.2(5) . .
O8 Pb2 O5 C21 59.2(6) 1_444 .
O8 Pb2 O5 Pb1 138.6(3) 2_676 .
N1 Pb2 O5 Pb1 102.3(3) 2_676 .
N4 Pb2 O5 Pb1 -178.2(4) . .
O2 Pb2 O5 Pb1 22.1(4) 2_566 .
O1 Pb2 O5 Pb1 15.5(3) 2_566 .
O9 Pb2 O5 Pb1 -82.7(3) . .
O8 Pb2 O5 Pb1 -116.7(3) 1_444 .
O1 Pb1 O5 C21 166.9(6) . .
O4 Pb1 O5 C21 129.1(4) 2_677 .
N2 Pb1 O5 C21 -11.7(5) . .
O6 Pb1 O5 C21 0.5(4) . .
N3 Pb1 O5 C21 67.6(4) 2_677 .
O4 Pb1 O5 C21 -151.2(4) 1_444 .
O10 Pb1 O5 C21 -73.8(4) . .
Pb1 Pb1 O5 C21 170.1(4) 2_566 .
O1 Pb1 O5 Pb2 -16.5(9) . .
O4 Pb1 O5 Pb2 -54.3(3) 2_677 .
N2 Pb1 O5 Pb2 164.8(3) . .
O6 Pb1 O5 Pb2 177.1(4) . .
N3 Pb1 O5 Pb2 -115.8(3) 2_677 .
O4 Pb1 O5 Pb2 25.4(3) 1_444 .
O10 Pb1 O5 Pb2 102.8(3) . .
C21 Pb1 O5 Pb2 176.6(6) . .
Pb1 Pb1 O5 Pb2 -13.3(3) 2_566 .
O1 Pb1 O6 C21 -175.5(4) . .
O4 Pb1 O6 C21 -59.5(4) 2_677 .
N2 Pb1 O6 C21 169.6(4) . .
N3 Pb1 O6 C21 -110.4(4) 2_677 .
O4 Pb1 O6 C21 36.1(5) 1_444 .
O5 Pb1 O6 C21 -0.5(4) . .
O10 Pb1 O6 C21 90.6(4) . .
Pb1 Pb1 O6 C21 -14.6(5) 2_566 .
C5 N2 C1 C2 1.6(8) . .
Pb1 N2 C1 C2 -170.9(4) . .
C5 N2 C1 C6 -179.5(5) . .
Pb1 N2 C1 C6 8.0(6) . .
N2 C1 C2 C3 0.1(8) . .
C6 C1 C2 C3 -178.8(5) . .
C1 C2 C3 C4 -1.3(8) . .
C1 C2 C3 C7 174.5(5) . .
C2 C3 C4 C5 0.8(8) . .
C7 C3 C4 C5 -175.1(5) . .
C1 N2 C5 C4 -2.1(9) . .
Pb1 N2 C5 C4 169.9(4) . .
C3 C4 C5 N2 0.9(9) . .
Pb2 O2 C6 O1 -5.9(7) 2_566 .
Pb2 O2 C6 C1 174.2(4) 2_566 .
Pb1 O1 C6 O2 179.5(5) . .
Pb2 O1 C6 O2 5.5(6) 2_566 .
Pb1 O1 C6 C1 -0.6(7) . .
Pb2 O1 C6 C1 -174.6(5) 2_566 .
N2 C1 C6 O2 174.7(5) . .
C2 C1 C6 O2 -6.3(8) . .
N2 C1 C6 O1 -5.2(8) . .
C2 C1 C6 O1 173.8(5) . .
C4 C3 C7 C8 93.5(7) . .
C2 C3 C7 C8 -82.2(7) . .
C3 C7 C8 C9 -57.8(7) . .
C7 C8 C9 C10 -176.4(5) . .
C8 C9 C10 C11 -83.7(9) . .
C8 C9 C10 C14 94.5(8) . .
C14 C10 C11 C12 0.6(12) . .
C9 C10 C11 C12 178.9(7) . .
C13 N3 C12 C11 -0.9(12) . .
Pb1 N3 C12 C11 175.8(6) 2_677 .
C10 C11 C12 N3 0.4(14) . .
C12 N3 C13 C14 0.3(10) . .
Pb1 N3 C13 C14 -176.6(4) 2_677 .
C12 N3 C13 C15 -178.9(7) . .
Pb1 N3 C13 C15 4.2(7) 2_677 .
C11 C10 C14 C13 -1.2(10) . .
C9 C10 C14 C13 -179.5(6) . .
N3 C13 C14 C10 0.7(10) . .
C15 C13 C14 C10 179.9(6) . .
Pb1 O4 C15 O3 153.6(6) 2_677 .
Pb1 O4 C15 O3 7.3(11) 1_666 .
Pb1 O4 C15 C13 -25.5(8) 2_677 .
Pb1 O4 C15 C13 -171.8(4) 1_666 .
N3 C13 C15 O3 -165.8(7) . .
C14 C13 C15 O3 15.0(10) . .
N3 C13 C15 O4 13.4(9) . .
C14 C13 C15 O4 -165.9(6) . .
C20 N4 C16 C17 -0.7(8) . .
Pb2 N4 C16 C17 176.3(4) . .
C20 N4 C16 C21 -178.4(6) . .
Pb2 N4 C16 C21 -1.3(6) . .
N4 C16 C17 C18 -0.9(9) . .
C21 C16 C17 C18 176.7(6) . .
C16 C17 C18 C19 2.9(8) . .
C16 C17 C18 C22 -176.1(5) . .
C17 C18 C19 C20 -3.3(9) . .
C22 C18 C19 C20 175.6(6) . .
C16 N4 C20 C19 0.3(9) . .
Pb2 N4 C20 C19 -176.5(4) . .
C18 C19 C20 N4 1.8(10) . .
Pb1 O6 C21 O5 1.1(8) . .
Pb1 O6 C21 C16 179.7(5) . .
Pb2 O5 C21 O6 -178.7(5) . .
Pb1 O5 C21 O6 -1.0(7) . .
Pb2 O5 C21 C16 2.7(9) . .
Pb1 O5 C21 C16 -179.7(6) . .
Pb2 O5 C21 Pb1 -177.7(4) . .
N4 C16 C21 O6 -179.5(6) . .
C17 C16 C21 O6 2.8(9) . .
N4 C16 C21 O5 -0.7(9) . .
C17 C16 C21 O5 -178.4(6) . .
N4 C16 C21 Pb1 -177(6) . .
C17 C16 C21 Pb1 6(6) . .
O1 Pb1 C21 O6 12.7(11) . .
O4 Pb1 C21 O6 127.0(4) 2_677 .
N2 Pb1 C21 O6 -10.5(4) . .
N3 Pb1 C21 O6 66.3(4) 2_677 .
O4 Pb1 C21 O6 -150.7(4) 1_444 .
O5 Pb1 C21 O6 179.0(7) . .
O10 Pb1 C21 O6 -81.2(4) . .
Pb1 Pb1 C21 O6 168.6(4) 2_566 .
O1 Pb1 C21 O5 -166.3(6) . .
O4 Pb1 C21 O5 -52.0(4) 2_677 .
N2 Pb1 C21 O5 170.5(4) . .
O6 Pb1 C21 O5 -179.0(7) . .
N3 Pb1 C21 O5 -112.7(4) 2_677 .
O4 Pb1 C21 O5 30.2(4) 1_444 .
O10 Pb1 C21 O5 99.8(4) . .
Pb1 Pb1 C21 O5 -10.4(4) 2_566 .
O1 Pb1 C21 C16 10(7) . .
O4 Pb1 C21 C16 124(6) 2_677 .
N2 Pb1 C21 C16 -13(6) . .
O6 Pb1 C21 C16 -3(6) . .
N3 Pb1 C21 C16 63(6) 2_677 .
O4 Pb1 C21 C16 -154(6) 1_444 .
O5 Pb1 C21 C16 176(6) . .
O10 Pb1 C21 C16 -84(6) . .
Pb1 Pb1 C21 C16 166(6) 2_566 .
C17 C18 C22 C23 -84.0(7) . .
C19 C18 C22 C23 97.2(7) . .
C18 C22 C23 C24 174.6(5) . .
C22 C23 C24 C25 176.3(5) . .
C23 C24 C25 C29 -84.8(7) . .
C23 C24 C25 C26 95.5(7) . .
C29 C25 C26 C27 2.9(8) . .
C24 C25 C26 C27 -177.4(5) . .
C28 N1 C27 C26 -0.9(8) . .
Pb2 N1 C27 C26 162.3(4) 2_676 .
C28 N1 C27 C30 178.8(5) . .
Pb2 N1 C27 C30 -18.1(6) 2_676 .
C25 C26 C27 N1 -1.8(8) . .
C25 C26 C27 C30 178.5(5) . .
C27 N1 C28 C29 2.4(8) . .
Pb2 N1 C28 C29 -159.3(4) 2_676 .
C26 C25 C29 C28 -1.4(8) . .
C24 C25 C29 C28 178.9(5) . .
N1 C28 C29 C25 -1.3(9) . .
Pb2 O8 C30 O7 175.7(5) 2_676 .
Pb2 O8 C30 O7 -13.5(8) 1_666 .
Pb2 O8 C30 C27 -3.6(7) 2_676 .
Pb2 O8 C30 C27 167.1(3) 1_666 .
N1 C27 C30 O7 -164.6(5) . .
C26 C27 C30 O7 15.1(8) . .
N1 C27 C30 O8 14.8(7) . .
C26 C27 C30 O8 -165.5(5) . .
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 -0.004 0.000 -0.004 363 70 ' '
