#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506824.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_4506824
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            'C45 H36 N6 O12 Pb3'
_chemical_formula_weight         1474.37
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.912(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.976(13)
_cell_length_b                   19.587(11)
_cell_length_c                   10.776(6)
_cell_measurement_reflns_used    4558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.36
_cell_volume                     4745(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18162
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.685
_exptl_absorpt_correction_T_max  0.4819
_exptl_absorpt_correction_T_min  0.1364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         3.195
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0482
_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)+(0.0729P)²+3.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                3405
_reflns_number_total             4544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300900m_si_002.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/m'
_cod_database_code               4506824
loop_
_symmetry_equiv_pos_as_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'
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 0.59103(2) 0.0000 0.55861(4) 0.05035(18) Uani 1 2 d S
Pb2 Pb 1.01515(2) 0.0000 -0.31262(5) 0.05652(19) Uani 1 2 d S
Pb3 Pb 1.5000 0.24821(3) 0.5000 0.0763(2) Uani 1 2 d S
O1 O 0.5145(3) 0.0000 0.3749(8) 0.054(2) Uani 1 2 d S
O2 O 0.4816(4) 0.0000 0.1697(8) 0.058(2) Uani 1 2 d S
O3 O 0.9297(5) 0.0000 -0.4809(8) 0.070(3) Uani 1 2 d S
O4 O 0.8311(5) 0.0000 -0.5510(9) 0.072(3) Uani 1 2 d S
O5 O 1.0338(5) 0.0959(5) -0.1558(9) 0.117(3) Uani 1 1 d .
O6 O 1.0051(4) 0.1433(4) -0.3431(10) 0.096(3) Uani 1 1 d .
O7 O 1.4242(4) 0.1397(3) 0.4795(7) 0.081(2) Uani 1 1 d .
O8 O 1.3324(4) 0.0976(4) 0.4096(9) 0.096(3) Uani 1 1 d .
N1 N 0.6279(5) 0.0000 0.3547(9) 0.049(2) Uani 1 2 d S
N2 N 0.9179(6) 0.0000 -0.2446(12) 0.081(3) Uani 1 2 d SU
N3 N 1.0295(5) 0.2699(5) -0.2494(13) 0.112(4) Uani 1 1 d .
N4 N 1.3836(5) 0.2701(4) 0.4375(10) 0.083(3) Uani 1 1 d .
C1 C 0.5852(5) 0.0000 0.2457(11) 0.040(3) Uani 1 2 d S
C2 C 0.5996(5) 0.0000 0.1289(12) 0.041(3) Uani 1 2 d S
H2 H 0.5696 0.0000 0.0563 0.050 Uiso 1 2 calc SR
C3 C 0.6584(5) 0.0000 0.1176(11) 0.050(3) Uani 1 2 d S
C4 C 0.7013(6) 0.0000 0.2297(13) 0.054(3) Uani 1 2 d S
H4 H 0.7414 0.0000 0.2262 0.064 Uiso 1 2 calc SR
C5 C 0.6855(5) 0.0000 0.3415(12) 0.050(3) Uani 1 2 d S
H5 H 0.7154 0.0000 0.4144 0.060 Uiso 1 2 calc SR
C6 C 0.5231(5) 0.0000 0.2618(12) 0.042(3) Uani 1 2 d S
C7 C 0.6727(6) 0.0000 -0.0148(13) 0.071(4) Uani 1 2 d S
H7A H 0.6542 -0.0399 -0.0598 0.085 Uiso 0.50 1 calc PR
H7B H 0.6542 0.0399 -0.0598 0.085 Uiso 0.50 1 calc PR
C8 C 0.7365(6) 0.0000 -0.0219(13) 0.077(5) Uani 1 2 d S
H8A H 0.7557 -0.0401 0.0212 0.092 Uiso 0.50 1 calc PR
H8B H 0.7557 0.0401 0.0212 0.092 Uiso 0.50 1 calc PR
C9 C 0.7439(7) 0.0000 -0.1556(14) 0.104(7) Uani 1 2 d S
H9A H 0.7236 0.0399 -0.1971 0.125 Uiso 0.50 1 calc PR
H9B H 0.7236 -0.0399 -0.1971 0.125 Uiso 0.50 1 calc PR
C10 C 0.8692(6) 0.0000 -0.3314(13) 0.063(3) Uani 1 2 d SU
C11 C 0.8152(7) 0.0000 -0.3011(15) 0.074(3) Uani 1 2 d SU
H11 H 0.7819 0.0000 -0.3669 0.089 Uiso 1 2 calc SR
C12 C 0.8063(7) 0.0000 -0.1791(16) 0.085(4) Uani 1 2 d SU
C13 C 0.8587(9) 0.0000 -0.0873(19) 0.103(4) Uani 1 2 d SU
H13 H 0.8567 0.0000 -0.0020 0.123 Uiso 1 2 calc SR
C14 C 0.9148(8) 0.0000 -0.1209(17) 0.096(4) Uani 1 2 d SU
H14 H 0.9494 0.0000 -0.0583 0.115 Uiso 1 2 calc SR
C15 C 0.8759(7) 0.0000 -0.4669(12) 0.056(3) Uani 1 2 d S
C16 C 1.0422(6) 0.2143(6) -0.1685(17) 0.097(5) Uani 1 1 d .
C17 C 1.0648(6) 0.2231(7) -0.0449(16) 0.098(4) Uani 1 1 d .
H17 H 1.0718 0.1850 0.0076 0.118 Uiso 1 1 calc R
C18 C 1.0783(6) 0.2889(10) 0.0083(18) 0.115(6) Uani 1 1 d .
C19 C 1.0624(7) 0.3421(7) -0.082(2) 0.115(6) Uani 1 1 d .
H19 H 1.0678 0.3870 -0.0543 0.138 Uiso 1 1 calc R
C20 C 1.0407(7) 0.3318(7) -0.2017(19) 0.115(5) Uani 1 1 d .
H20 H 1.0326 0.3692 -0.2557 0.138 Uiso 1 1 calc R
C21 C 1.0262(6) 0.1460(7) -0.2272(16) 0.090(4) Uani 1 1 d .
C22 C 1.1026(6) 0.2974(9) 0.1443(19) 0.136(6) Uani 1 1 d .
H22A H 1.0867 0.2623 0.1914 0.164 Uiso 1 1 calc R
H22B H 1.0910 0.3415 0.1721 0.164 Uiso 1 1 calc R
C23 C 1.1710(7) 0.2923(10) 0.1713(19) 0.137(6) Uani 1 1 d .
H23A H 1.1829 0.2475 0.1470 0.164 Uiso 1 1 calc R
H23B H 1.1870 0.3262 0.1220 0.164 Uiso 1 1 calc R
C24 C 1.1934(8) 0.3030(8) 0.301(2) 0.135(6) Uani 1 1 d .
H24A H 1.1722 0.2733 0.3479 0.162 Uiso 1 1 calc R
H24B H 1.1846 0.3497 0.3206 0.162 Uiso 1 1 calc R
C25 C 1.3446(6) 0.2167(5) 0.4072(12) 0.086(4) Uani 1 1 d .
C26 C 1.2835(6) 0.2238(6) 0.3622(16) 0.117(6) Uani 1 1 d .
H26 H 1.2592 0.1857 0.3428 0.141 Uiso 1 1 calc R
C27 C 1.2591(8) 0.2911(8) 0.3465(18) 0.133(6) Uani 1 1 d .
C28 C 1.3013(7) 0.3445(6) 0.3739(17) 0.122(5) Uani 1 1 d .
H28 H 1.2883 0.3894 0.3614 0.147 Uiso 1 1 calc R
C29 C 1.3601(6) 0.3323(6) 0.4181(14) 0.099(4) Uani 1 1 d .
H29 H 1.3855 0.3696 0.4358 0.119 Uiso 1 1 calc R
C30 C 1.3686(6) 0.1464(6) 0.4327(11) 0.078(3) 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 N1 66.1(3) . .
O1 Pb1 O8 118.8(2) . 2_756
N1 Pb1 O8 76.8(3) . 2_756
O1 Pb1 O8 118.8(2) . 5_756
N1 Pb1 O8 76.8(3) . 5_756
O8 Pb1 O8 96.0(4) 2_756 5_756
O1 Pb1 O1 70.4(3) . 5_656
N1 Pb1 O1 136.4(3) . 5_656
O8 Pb1 O1 126.8(2) 2_756 5_656
O8 Pb1 O1 126.8(2) 5_756 5_656
O1 Pb1 O7 80.02(16) . 5_756
N1 Pb1 O7 85.76(17) . 5_756
O8 Pb1 O7 144.4(3) 2_756 5_756
O8 Pb1 O7 49.4(2) 5_756 5_756
O1 Pb1 O7 86.88(19) 5_656 5_756
O1 Pb1 O7 80.02(16) . 2_756
N1 Pb1 O7 85.76(17) . 2_756
O8 Pb1 O7 49.4(2) 2_756 2_756
O8 Pb1 O7 144.4(3) 5_756 2_756
O1 Pb1 O7 86.88(19) 5_656 2_756
O7 Pb1 O7 160.0(3) 5_756 2_756
O3 Pb2 N2 64.9(4) . .
O3 Pb2 O5 120.9(3) . .
N2 Pb2 O5 80.8(3) . .
O3 Pb2 O5 120.9(3) . 6
N2 Pb2 O5 80.8(3) . 6
O5 Pb2 O5 97.2(5) . 6
O3 Pb2 O3 80.2(4) . 5_754
N2 Pb2 O3 145.1(4) . 5_754
O5 Pb2 O3 119.9(3) . 5_754
O5 Pb2 O3 119.9(3) 6 5_754
O3 Pb2 O6 82.94(19) . 6
N2 Pb2 O6 88.74(18) . 6
O5 Pb2 O6 145.2(4) . 6
O5 Pb2 O6 48.2(3) 6 6
O3 Pb2 O6 86.9(2) 5_754 6
O3 Pb2 O6 82.94(19) . .
N2 Pb2 O6 88.74(18) . .
O5 Pb2 O6 48.2(3) . .
O5 Pb2 O6 145.2(4) 6 .
O3 Pb2 O6 86.9(2) 5_754 .
O6 Pb2 O6 165.4(4) 6 .
N4 Pb3 N4 161.4(4) . 2_856
N4 Pb3 N3 108.1(3) . 8_556
N4 Pb3 N3 74.5(3) 2_856 8_556
N4 Pb3 N3 74.5(3) . 7_755
N4 Pb3 N3 108.1(3) 2_856 7_755
N3 Pb3 N3 164.7(5) 8_556 7_755
N4 Pb3 O6 86.8(3) . 8_556
N4 Pb3 O6 78.6(3) 2_856 8_556
N3 Pb3 O6 60.2(3) 8_556 8_556
N3 Pb3 O6 135.0(3) 7_755 8_556
N4 Pb3 O6 78.6(3) . 7_755
N4 Pb3 O6 86.8(3) 2_856 7_755
N3 Pb3 O6 135.0(3) 8_556 7_755
N3 Pb3 O6 60.2(3) 7_755 7_755
O6 Pb3 O6 76.3(4) 8_556 7_755
N4 Pb3 O7 60.8(3) . .
N4 Pb3 O7 137.7(3) 2_856 .
N3 Pb3 O7 90.2(3) 8_556 .
N3 Pb3 O7 77.8(3) 7_755 .
O6 Pb3 O7 127.5(3) 8_556 .
O6 Pb3 O7 128.1(3) 7_755 .
N4 Pb3 O7 137.7(3) . 2_856
N4 Pb3 O7 60.8(3) 2_856 2_856
N3 Pb3 O7 77.8(3) 8_556 2_856
N3 Pb3 O7 90.2(3) 7_755 2_856
O6 Pb3 O7 128.1(3) 8_556 2_856
O6 Pb3 O7 127.5(3) 7_755 2_856
O7 Pb3 O7 77.6(3) . 2_856
C6 O1 Pb1 124.5(7) . .
C6 O1 Pb1 125.9(7) . 5_656
Pb1 O1 Pb1 109.6(3) . 5_656
C15 O3 Pb2 125.2(8) . .
C15 O3 Pb2 135.0(8) . 5_754
Pb2 O3 Pb2 99.8(4) . 5_754
C21 O5 Pb2 101.1(8) . .
C21 O6 Pb3 123.5(8) . 7_755
C21 O6 Pb2 85.4(8) . .
Pb3 O6 Pb2 147.6(4) 7_755 .
C30 O7 Pb3 121.4(7) . .
C30 O7 Pb1 87.5(6) . 5_756
Pb3 O7 Pb1 147.0(3) . 5_756
C30 O8 Pb1 97.5(7) . 5_756
C5 N1 C1 116.9(10) . .
C5 N1 Pb1 127.1(8) . .
C1 N1 Pb1 116.1(8) . .
C10 N2 C14 119.8(14) . .
C10 N2 Pb2 118.5(10) . .
C14 N2 Pb2 121.7(11) . .
C20 N3 C16 118.5(15) . .
C20 N3 Pb3 120.3(12) . 7_755
C16 N3 Pb3 120.5(9) . 7_755
C29 N4 C25 115.9(11) . .
C29 N4 Pb3 122.8(8) . .
C25 N4 Pb3 120.8(7) . .
C2 C1 N1 121.6(10) . .
C2 C1 C6 122.3(10) . .
N1 C1 C6 116.1(10) . .
C1 C2 C3 120.6(11) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C3 C4 117.0(12) . .
C2 C3 C7 119.0(10) . .
C4 C3 C7 124.0(11) . .
C5 C4 C3 120.7(12) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 N1 123.2(11) . .
C4 C5 H5 118.4 . .
N1 C5 H5 118.4 . .
O2 C6 O1 121.8(10) . .
O2 C6 C1 120.9(11) . .
O1 C6 C1 117.3(10) . .
C8 C7 C3 117.0(12) . .
C8 C7 H7A 108.1 . .
C3 C7 H7A 108.1 . .
C8 C7 H7B 108.1 . .
C3 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C7 C8 C9 111.2(12) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C12 117.8(13) . .
C8 C9 H9A 107.9 . .
C12 C9 H9A 107.9 . .
C8 C9 H9B 107.9 . .
C12 C9 H9B 107.9 . .
H9A C9 H9B 107.2 . .
N2 C10 C11 121.5(13) . .
N2 C10 C15 117.1(13) . .
C11 C10 C15 121.4(13) . .
C10 C11 C12 124.0(15) . .
C10 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C13 113.8(16) . .
C11 C12 C9 119.7(15) . .
C13 C12 C9 126.5(16) . .
C12 C13 C14 121.3(18) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
N2 C14 C13 119.5(17) . .
N2 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
O4 C15 O3 126.9(13) . .
O4 C15 C10 118.9(14) . .
O3 C15 C10 114.2(12) . .
C17 C16 N3 120.9(12) . .
C17 C16 C21 123.2(14) . .
N3 C16 C21 115.8(15) . .
C16 C17 C18 121.8(16) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C17 C18 C19 112.5(15) . .
C17 C18 C22 120.8(19) . .
C19 C18 C22 126.6(17) . .
C20 C19 C18 124.0(15) . .
C20 C19 H19 118.0 . .
C18 C19 H19 118.0 . .
C19 C20 N3 122.2(17) . .
C19 C20 H20 118.9 . .
N3 C20 H20 118.9 . .
O5 C21 O6 124.5(11) . .
O5 C21 C16 117.2(14) . .
O6 C21 C16 118.3(14) . .
C18 C22 C23 110.1(14) . .
C18 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
C18 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 109.2(17) . .
C24 C23 H23A 109.8 . .
C22 C23 H23A 109.8 . .
C24 C23 H23B 109.8 . .
C22 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C23 C24 C27 116.2(17) . .
C23 C24 H24A 108.2 . .
C27 C24 H24A 108.2 . .
C23 C24 H24B 108.2 . .
C27 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
N4 C25 C26 124.6(10) . .
N4 C25 C30 117.5(11) . .
C26 C25 C30 117.8(11) . .
C25 C26 C27 118.4(13) . .
C25 C26 H26 120.8 . .
C27 C26 H26 120.8 . .
C28 C27 C26 114.9(14) . .
C28 C27 C24 123.5(14) . .
C26 C27 C24 121.6(15) . .
C29 C28 C27 122.2(12) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
N4 C29 C28 123.9(12) . .
N4 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
O8 C30 O7 124.5(10) . .
O8 C30 C25 117.4(11) . .
O7 C30 C25 118.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.361(8) .
Pb1 N1 2.514(10) .
Pb1 O8 2.573(8) 2_756
Pb1 O8 2.573(8) 5_756
Pb1 O1 2.667(8) 5_656
Pb1 O7 2.778(7) 5_756
Pb1 O7 2.778(7) 2_756
Pb2 O3 2.381(10) .
Pb2 N2 2.491(13) .
Pb2 O5 2.503(8) .
Pb2 O5 2.503(8) 6
Pb2 O3 2.778(10) 5_754
Pb2 O6 2.829(8) 6
Pb2 O6 2.829(8) .
Pb3 N4 2.655(10) .
Pb3 N4 2.655(10) 2_856
Pb3 N3 2.669(14) 8_556
Pb3 N3 2.669(14) 7_755
Pb3 O6 2.703(9) 8_556
Pb3 O6 2.703(9) 7_755
Pb3 O7 2.728(8) .
Pb3 O7 2.728(8) 2_856
O1 C6 1.274(14) .
O1 Pb1 2.667(8) 5_656
O2 C6 1.226(13) .
O3 C15 1.277(17) .
O3 Pb2 2.778(10) 5_754
O4 C15 1.222(16) .
O5 C21 1.238(16) .
O6 C21 1.244(15) .
O6 Pb3 2.703(9) 7_755
O7 C30 1.280(14) .
O7 Pb1 2.778(7) 5_756
O8 C30 1.258(13) .
O8 Pb1 2.573(8) 5_756
N1 C5 1.360(16) .
N1 C1 1.367(14) .
N2 C10 1.302(17) .
N2 C14 1.35(2) .
N3 C20 1.320(16) .
N3 C16 1.388(19) .
N3 Pb3 2.669(14) 7_755
N4 C29 1.331(13) .
N4 C25 1.373(14) .
C1 C2 1.366(16) .
C1 C6 1.473(16) .
C2 C3 1.381(16) .
C2 H2 0.9300 .
C3 C4 1.392(16) .
C3 C7 1.529(18) .
C4 C5 1.328(18) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.483(19) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.49(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C12 1.51(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.35(2) .
C10 C15 1.499(19) .
C11 C12 1.37(2) .
C11 H11 0.9300 .
C12 C13 1.39(2) .
C13 C14 1.41(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.337(19) .
C16 C21 1.494(16) .
C17 C18 1.420(19) .
C17 H17 0.9300 .
C18 C19 1.42(2) .
C18 C22 1.47(2) .
C19 C20 1.30(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C22 C23 1.54(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.40(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C27 1.51(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.393(18) .
C25 C30 1.488(14) .
C26 C27 1.429(19) .
C26 H26 0.9300 .
C27 C28 1.41(2) .
C28 C29 1.358(18) .
C28 H28 0.9300 .
C29 H29 0.9300 .
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
N1 Pb1 O1 C6 0.0 . .
O8 Pb1 O1 C6 58.0(2) 2_756 .
O8 Pb1 O1 C6 -58.0(2) 5_756 .
O1 Pb1 O1 C6 180.0 5_656 .
O7 Pb1 O1 C6 -89.77(18) 5_756 .
O7 Pb1 O1 C6 89.77(18) 2_756 .
N1 Pb1 O1 Pb1 180.0 . 5_656
O8 Pb1 O1 Pb1 -122.0(2) 2_756 5_656
O8 Pb1 O1 Pb1 122.0(2) 5_756 5_656
O1 Pb1 O1 Pb1 0.0 5_656 5_656
O7 Pb1 O1 Pb1 90.23(18) 5_756 5_656
O7 Pb1 O1 Pb1 -90.23(18) 2_756 5_656
N2 Pb2 O3 C15 0.000(1) . .
O5 Pb2 O3 C15 -60.9(3) . .
O5 Pb2 O3 C15 60.9(3) 6 .
O3 Pb2 O3 C15 180.000(2) 5_754 .
O6 Pb2 O3 C15 91.9(2) 6 .
O6 Pb2 O3 C15 -91.9(2) . .
N2 Pb2 O3 Pb2 180.0 . 5_754
O5 Pb2 O3 Pb2 119.1(3) . 5_754
O5 Pb2 O3 Pb2 -119.1(3) 6 5_754
O3 Pb2 O3 Pb2 0.0 5_754 5_754
O6 Pb2 O3 Pb2 -88.1(2) 6 5_754
O6 Pb2 O3 Pb2 88.1(2) . 5_754
O3 Pb2 O5 C21 -48.2(10) . .
N2 Pb2 O5 C21 -101.5(9) . .
O5 Pb2 O5 C21 179.1(7) 6 .
O3 Pb2 O5 C21 48.4(10) 5_754 .
O6 Pb2 O5 C21 -175.7(7) 6 .
O6 Pb2 O5 C21 -4.9(8) . .
O3 Pb2 O6 C21 148.5(8) . .
N2 Pb2 O6 C21 83.6(8) . .
O5 Pb2 O6 C21 4.8(8) . .
O5 Pb2 O6 C21 11.7(11) 6 .
O3 Pb2 O6 C21 -131.0(8) 5_754 .
O6 Pb2 O6 C21 163.7(12) 6 .
O3 Pb2 O6 Pb3 -56.2(6) . 7_755
N2 Pb2 O6 Pb3 -121.1(7) . 7_755
O5 Pb2 O6 Pb3 160.1(8) . 7_755
O5 Pb2 O6 Pb3 167.0(6) 6 7_755
O3 Pb2 O6 Pb3 24.3(6) 5_754 7_755
O6 Pb2 O6 Pb3 -41.0(19) 6 7_755
N4 Pb3 O7 C30 9.9(8) . .
N4 Pb3 O7 C30 -172.6(8) 2_856 .
N3 Pb3 O7 C30 120.6(9) 8_556 .
N3 Pb3 O7 C30 -69.0(9) 7_755 .
O6 Pb3 O7 C30 69.3(9) 8_556 .
O6 Pb3 O7 C30 -33.6(10) 7_755 .
O7 Pb3 O7 C30 -161.9(10) 2_856 .
N4 Pb3 O7 Pb1 157.8(7) . 5_756
N4 Pb3 O7 Pb1 -24.6(8) 2_856 5_756
N3 Pb3 O7 Pb1 -91.4(6) 8_556 5_756
N3 Pb3 O7 Pb1 79.0(6) 7_755 5_756
O6 Pb3 O7 Pb1 -142.8(5) 8_556 5_756
O6 Pb3 O7 Pb1 114.3(5) 7_755 5_756
O7 Pb3 O7 Pb1 -13.9(3) 2_856 5_756
O1 Pb1 N1 C5 180.000(1) . .
O8 Pb1 N1 C5 49.7(2) 2_756 .
O8 Pb1 N1 C5 -49.7(2) 5_756 .
O1 Pb1 N1 C5 180.000(1) 5_656 .
O7 Pb1 N1 C5 -99.04(17) 5_756 .
O7 Pb1 N1 C5 99.04(17) 2_756 .
O1 Pb1 N1 C1 0.0 . .
O8 Pb1 N1 C1 -130.3(2) 2_756 .
O8 Pb1 N1 C1 130.3(2) 5_756 .
O1 Pb1 N1 C1 0.0 5_656 .
O7 Pb1 N1 C1 80.96(17) 5_756 .
O7 Pb1 N1 C1 -80.96(17) 2_756 .
O3 Pb2 N2 C10 0.000(1) . .
O5 Pb2 N2 C10 130.6(2) . .
O5 Pb2 N2 C10 -130.6(2) 6 .
O3 Pb2 N2 C10 0.000(1) 5_754 .
O6 Pb2 N2 C10 -82.8(2) 6 .
O6 Pb2 N2 C10 82.8(2) . .
O3 Pb2 N2 C14 180.0 . .
O5 Pb2 N2 C14 -49.4(2) . .
O5 Pb2 N2 C14 49.4(2) 6 .
O3 Pb2 N2 C14 180.0 5_754 .
O6 Pb2 N2 C14 97.2(2) 6 .
O6 Pb2 N2 C14 -97.2(2) . .
N4 Pb3 N4 C29 3.8(10) 2_856 .
N3 Pb3 N4 C29 98.8(11) 8_556 .
N3 Pb3 N4 C29 -96.9(11) 7_755 .
O6 Pb3 N4 C29 41.7(11) 8_556 .
O6 Pb3 N4 C29 -35.0(10) 7_755 .
O7 Pb3 N4 C29 178.5(11) . .
O7 Pb3 N4 C29 -169.5(9) 2_856 .
N4 Pb3 N4 C25 175.1(10) 2_856 .
N3 Pb3 N4 C25 -89.8(10) 8_556 .
N3 Pb3 N4 C25 74.4(9) 7_755 .
O6 Pb3 N4 C25 -147.0(10) 8_556 .
O6 Pb3 N4 C25 136.3(10) 7_755 .
O7 Pb3 N4 C25 -10.1(9) . .
O7 Pb3 N4 C25 1.9(11) 2_856 .
C5 N1 C1 C2 0.000(1) . .
Pb1 N1 C1 C2 180.0 . .
C5 N1 C1 C6 180.0 . .
Pb1 N1 C1 C6 0.000(1) . .
N1 C1 C2 C3 0.000(1) . .
C6 C1 C2 C3 180.0 . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 C7 180.0 . .
C2 C3 C4 C5 0.000(1) . .
C7 C3 C4 C5 180.000(1) . .
C3 C4 C5 N1 0.000(1) . .
C1 N1 C5 C4 0.000(2) . .
Pb1 N1 C5 C4 180.000(1) . .
Pb1 O1 C6 O2 180.0 . .
Pb1 O1 C6 O2 0.000(1) 5_656 .
Pb1 O1 C6 C1 0.000(1) . .
Pb1 O1 C6 C1 180.0 5_656 .
C2 C1 C6 O2 0.000(1) . .
N1 C1 C6 O2 180.000(1) . .
C2 C1 C6 O1 180.0 . .
N1 C1 C6 O1 0.000(1) . .
C2 C3 C7 C8 180.0 . .
C4 C3 C7 C8 0.0 . .
C3 C7 C8 C9 180.0 . .
C7 C8 C9 C12 180.0 . .
C14 N2 C10 C11 0.000(2) . .
Pb2 N2 C10 C11 180.000(1) . .
C14 N2 C10 C15 180.000(1) . .
Pb2 N2 C10 C15 0.000(1) . .
N2 C10 C11 C12 0.000(2) . .
C15 C10 C11 C12 180.000(2) . .
C10 C11 C12 C13 0.000(2) . .
C10 C11 C12 C9 180.000(1) . .
C8 C9 C12 C11 180.000(1) . .
C8 C9 C12 C13 0.000(1) . .
C11 C12 C13 C14 0.000(1) . .
C9 C12 C13 C14 180.0 . .
C10 N2 C14 C13 0.000(1) . .
Pb2 N2 C14 C13 180.0 . .
C12 C13 C14 N2 0.000(1) . .
Pb2 O3 C15 O4 180.000(2) . .
Pb2 O3 C15 O4 0.000(3) 5_754 .
Pb2 O3 C15 C10 0.000(2) . .
Pb2 O3 C15 C10 180.000(1) 5_754 .
N2 C10 C15 O4 180.000(2) . .
C11 C10 C15 O4 0.000(2) . .
N2 C10 C15 O3 0.000(2) . .
C11 C10 C15 O3 180.000(1) . .
C20 N3 C16 C17 0(2) . .
Pb3 N3 C16 C17 170.8(10) 7_755 .
C20 N3 C16 C21 177.5(12) . .
Pb3 N3 C16 C21 -12.2(14) 7_755 .
N3 C16 C17 C18 -2(2) . .
C21 C16 C17 C18 -178.6(11) . .
C16 C17 C18 C19 3(2) . .
C16 C17 C18 C22 179.5(13) . .
C17 C18 C19 C20 -3(2) . .
C22 C18 C19 C20 -179.6(15) . .
C18 C19 C20 N3 2(3) . .
C16 N3 C20 C19 -1(2) . .
Pb3 N3 C20 C19 -171.0(12) 7_755 .
Pb2 O5 C21 O6 10.2(16) . .
Pb2 O5 C21 C16 -171.3(9) . .
Pb3 O6 C21 O5 -173.3(10) 7_755 .
Pb2 O6 C21 O5 -8.8(14) . .
Pb3 O6 C21 C16 8.2(16) 7_755 .
Pb2 O6 C21 C16 172.6(11) . .
C17 C16 C21 O5 1(2) . .
N3 C16 C21 O5 -175.9(12) . .
C17 C16 C21 O6 179.7(13) . .
N3 C16 C21 O6 2.7(18) . .
C17 C18 C22 C23 87.9(18) . .
C19 C18 C22 C23 -96.1(18) . .
C18 C22 C23 C24 177.8(16) . .
C22 C23 C24 C27 172.6(15) . .
C29 N4 C25 C26 -2(2) . .
Pb3 N4 C25 C26 -173.8(12) . .
C29 N4 C25 C30 -177.4(12) . .
Pb3 N4 C25 C30 10.7(15) . .
N4 C25 C26 C27 0(3) . .
C30 C25 C26 C27 175.3(15) . .
C25 C26 C27 C28 3(3) . .
C25 C26 C27 C24 -178.9(18) . .
C23 C24 C27 C28 103(2) . .
C23 C24 C27 C26 -75(2) . .
C26 C27 C28 C29 -3(3) . .
C24 C27 C28 C29 178.4(18) . .
C25 N4 C29 C28 1(2) . .
Pb3 N4 C29 C28 173.2(13) . .
C27 C28 C29 N4 1(3) . .
Pb1 O8 C30 O7 -10.7(14) 5_756 .
Pb1 O8 C30 C25 171.1(10) 5_756 .
Pb3 O7 C30 O8 173.0(9) . .
Pb1 O7 C30 O8 9.8(13) 5_756 .
Pb3 O7 C30 C25 -8.9(15) . .
Pb1 O7 C30 C25 -172.0(10) 5_756 .
N4 C25 C30 O8 177.2(11) . .
C26 C25 C30 O8 1(2) . .
N4 C25 C30 O7 -1.1(18) . .
C26 C25 C30 O7 -176.9(13) . .
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 0.250 0.250 0.000 117 16 ' '
2 0.750 0.250 0.000 117 16 ' '
3 0.250 0.750 0.000 116 15 ' '
4 0.750 0.750 0.000 116 15 ' '
5 0.135 0.145 0.265 18 3 ' '
6 0.635 0.355 0.265 17 3 ' '
7 0.635 0.645 0.265 18 3 ' '
8 0.135 0.855 0.265 17 3 ' '
9 0.865 0.145 0.735 17 3 ' '
10 0.365 0.355 0.735 17 3 ' '
11 0.365 0.645 0.735 17 3 ' '
12 0.865 0.855 0.735 17 3 ' '
