#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:29:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/47/7124773.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_7124773
loop_
_publ_author_name
'Dong, Ying'
'Li, Yue'
'Wei, Yong-Liang'
'Wang, Jian-Cheng'
'Ma, Jian-Ping'
'Ji, Jun'
'Yao, Bing-Jian'
'Dong, Yu-Bin'
_publ_section_title
;
 A N-heterocyclic tetracarbene Pd(ii) moiety containing a Pd(ii)-Pb(ii)
 bimetallic MOF for three-component cyclotrimerization via benzyne.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10505
_journal_page_last               10508
_journal_paper_doi               10.1039/c6cc04570g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C44 H28 Br4 N8 O12 Pb4 Pd'
_chemical_formula_weight         2115.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2016-04-07 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.216(13)
_cell_angle_beta                 105.376(9)
_cell_angle_gamma                94.884(9)
_cell_formula_units_Z            1
_cell_length_a                   7.634(5)
_cell_length_b                   13.084(8)
_cell_length_c                   14.166(10)
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.590
_cell_measurement_theta_min      3.066
_cell_volume                     1298.1(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    16.409
_exptl_absorpt_correction_T_max  0.5598
_exptl_absorpt_correction_T_min  0.1050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.474
_refine_diff_density_min         -3.457
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                2924
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04570g3.cif
_cod_data_source_block           150513d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1298.2(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7124773
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
Br1 Br 0.8570(3) 0.83928(18) 0.97362(19) 0.0432(6) Uani 1 1 d .
Br2 Br 0.5406(3) 0.6025(2) 0.7383(2) 0.0524(7) Uani 1 1 d .
C1 C 0.043(2) 0.6184(14) 0.7280(14) 0.015(4) Uani 1 1 d U
C2 C 0.023(3) 0.6469(14) 0.6316(15) 0.025(5) Uani 1 1 d .
C3 C -0.115(2) 0.5943(14) 0.5456(15) 0.021(4) Uani 1 1 d .
H3 H -0.1940 0.5356 0.5448 0.026 Uiso 1 1 calc R
C4 C -0.139(3) 0.6283(14) 0.4571(14) 0.024(3) Uani 1 1 d .
H4 H -0.2301 0.5897 0.3968 0.029 Uiso 1 1 calc R
C5 C -0.030(3) 0.7182(14) 0.4595(14) 0.024(3) Uani 1 1 d .
C6 C 0.109(2) 0.7714(14) 0.5464(14) 0.021(4) Uani 1 1 d .
H6 H 0.1860 0.8315 0.5483 0.025 Uiso 1 1 calc R
C7 C 0.135(2) 0.7346(16) 0.6337(16) 0.029(5) Uani 1 1 d .
H7 H 0.2301 0.7706 0.6931 0.034 Uiso 1 1 calc R
C8 C -0.109(2) 0.6973(16) 0.2728(16) 0.031(5) Uani 1 1 d .
H8 H -0.1217 0.6229 0.2487 0.037 Uiso 1 1 calc R
C9 C -0.128(2) 0.7636(16) 0.2150(15) 0.026(5) Uani 1 1 d .
H9 H -0.1602 0.7451 0.1439 0.031 Uiso 1 1 calc R
C10 C -0.052(2) 0.8658(13) 0.3800(14) 0.017(4) Uani 1 1 d .
C11 C -0.076(3) 0.9688(15) 0.2568(16) 0.029(5) Uani 1 1 d .
H11A H -0.0805 0.9537 0.1853 0.035 Uiso 1 1 calc R
H11B H -0.1802 1.0036 0.2661 0.035 Uiso 1 1 calc R
C12 C 0.151(2) 1.0584(14) 0.4219(14) 0.020(4) Uani 1 1 d U
C13 C 0.211(3) 1.0944(17) 0.2830(18) 0.040(6) Uani 1 1 d .
H13 H 0.1958 1.0923 0.2152 0.048 Uiso 1 1 calc R
C14 C 0.346(3) 1.1496(17) 0.3653(17) 0.034(5) Uani 1 1 d .
H14 H 0.4463 1.1952 0.3648 0.041 Uiso 1 1 calc R
C15 C 0.441(2) 1.1731(17) 0.5546(15) 0.027(5) Uani 1 1 d .
C16 C 0.463(2) 1.1105(15) 0.6223(14) 0.022(4) Uani 1 1 d U
H16 H 0.4065 1.0390 0.6000 0.026 Uiso 1 1 calc R
C17 C 0.567(2) 1.1564(15) 0.7203(15) 0.025(3) Uani 1 1 d .
H17 H 0.5782 1.1155 0.7656 0.030 Uiso 1 1 calc R
C18 C 0.658(2) 1.2594(15) 0.7562(15) 0.025(3) Uani 1 1 d .
C19 C 0.646(3) 1.3159(16) 0.6855(16) 0.027(5) Uani 1 1 d .
H19 H 0.7143 1.3845 0.7059 0.033 Uiso 1 1 calc R
C20 C 0.538(3) 1.2740(16) 0.5873(17) 0.036(5) Uani 1 1 d .
H20 H 0.5311 1.3146 0.5419 0.043 Uiso 1 1 calc R
C21 C 0.768(2) 1.3113(15) 0.8672(15) 0.023(4) Uani 1 1 d U
C22 C 0.387(3) 0.4867(17) 0.9815(16) 0.030(5) Uani 1 1 d U
N1 N 0.095(2) 1.0399(12) 0.3214(12) 0.024(4) Uani 1 1 d .
N2 N 0.3189(19) 1.1302(12) 0.4529(12) 0.023(4) Uani 1 1 d .
N3 N -0.088(2) 0.8669(12) 0.2841(12) 0.023(4) Uani 1 1 d .
N4 N -0.067(2) 0.7570(12) 0.3736(11) 0.022(4) Uani 1 1 d .
O1 O 0.8676(18) 1.4009(10) 0.8948(10) 0.031(3) Uani 1 1 d .
O2 O 0.760(2) 1.2650(12) 0.9319(11) 0.043(4) Uani 1 1 d .
O3 O 0.1293(17) 0.6843(10) 0.8108(10) 0.026(3) Uani 1 1 d .
O4 O -0.0291(19) 0.5279(10) 0.7245(11) 0.034(3) Uani 1 1 d .
O5 O 0.3044(18) 0.5364(11) 0.9281(11) 0.036(4) Uani 1 1 d .
O6 O 0.3249(17) 0.4040(11) 1.0017(12) 0.041(4) Uani 1 1 d .
Pb1 Pb -0.02825(10) 0.60473(6) 0.91647(6) 0.0279(2) Uani 1 1 d .
Pb2 Pb 0.46887(10) 0.70922(6) 0.91501(7) 0.0337(3) Uani 1 1 d .
Pd1 Pd 0.0000 1.0000 0.5000 0.0202(5) Uani 1 2 d S
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'
Pd Pd -0.9988 1.0072 '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'
Br Br -0.2901 2.4595 '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
Pb2 Br1 Pb1 83.17(7) . 1_655
O3 C1 O4 120.5(16) . .
O3 C1 C2 120.0(16) . .
O4 C1 C2 119.5(16) . .
C7 C2 C3 120.0(18) . .
C7 C2 C1 118.5(18) . .
C3 C2 C1 121.1(17) . .
C2 C3 C4 119.9(17) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.3(17) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 119.6(17) . .
C6 C5 N4 120.8(16) . .
C4 C5 N4 119.6(16) . .
C5 C6 C7 119.5(17) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C2 C7 C6 120.6(18) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 N4 108.7(17) . .
C9 C8 H8 125.7 . .
N4 C8 H8 125.7 . .
C8 C9 N3 105.4(17) . .
C8 C9 H9 127.3 . .
N3 C9 H9 127.3 . .
N3 C10 N4 104.4(15) . .
N3 C10 Pd1 123.4(12) . .
N4 C10 Pd1 132.2(13) . .
N1 C11 N3 109.9(14) . .
N1 C11 H11A 109.7 . .
N3 C11 H11A 109.7 . .
N1 C11 H11B 109.7 . .
N3 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
N1 C12 N2 103.2(15) . .
N1 C12 Pd1 123.5(13) . .
N2 C12 Pd1 133.2(13) . .
C14 C13 N1 104(2) . .
C14 C13 H13 128.0 . .
N1 C13 H13 128.0 . .
C13 C14 N2 111(2) . .
C13 C14 H14 124.7 . .
N2 C14 H14 124.7 . .
C20 C15 C16 119.0(19) . .
C20 C15 N2 121.0(18) . .
C16 C15 N2 120.1(18) . .
C17 C16 C15 118.5(18) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C18 123.3(19) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 C19 116.6(19) . .
C17 C18 C21 122.8(18) . .
C19 C18 C21 120.6(17) . .
C20 C19 C18 121.8(19) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C19 C20 C15 120.4(19) . .
C19 C20 H20 119.8 . .
C15 C20 H20 119.8 . .
O2 C21 O1 119.3(19) . .
O2 C21 C18 119.9(17) . .
O1 C21 C18 120.8(17) . .
O5 C22 O6 128.8(18) . .
O5 C22 C22 117(2) . 2_667
O6 C22 C22 113(2) . 2_667
C12 N1 C13 114.8(17) . .
C12 N1 C11 122.1(16) . .
C13 N1 C11 123.1(17) . .
C14 N2 C12 107.5(16) . .
C14 N2 C15 126.0(16) . .
C12 N2 C15 126.5(16) . .
C10 N3 C9 112.4(15) . .
C10 N3 C11 121.9(16) . .
C9 N3 C11 125.6(16) . .
C8 N4 C10 109.1(15) . .
C8 N4 C5 126.8(15) . .
C10 N4 C5 123.9(16) . .
C21 O1 Pb1 160.3(12) . 1_665
C21 O1 Pb1 95.1(11) . 2_677
Pb1 O1 Pb1 99.9(4) 1_665 2_677
C21 O2 Pb1 96.8(12) . 2_677
C1 O3 Pb1 95.8(11) . .
C1 O3 Pb2 129.5(11) . .
Pb1 O3 Pb2 101.3(4) . .
C1 O4 Pb1 89.6(11) . .
C22 O5 Pb2 120.5(13) . .
C22 O5 Pb1 130.6(13) . .
Pb2 O5 Pb1 95.5(4) . .
C22 O6 Pb2 123.1(12) . 2_667
O3 Pb1 O2 82.3(5) . 2_677
O3 Pb1 O1 128.4(4) . 1_445
O2 Pb1 O1 125.4(4) 2_677 1_445
O3 Pb1 O4 49.2(4) . .
O2 Pb1 O4 126.6(5) 2_677 .
O1 Pb1 O4 82.6(4) 1_445 .
O3 Pb1 O1 125.0(4) . 2_677
O2 Pb1 O1 47.9(4) 2_677 2_677
O1 Pb1 O1 80.1(4) 1_445 2_677
O4 Pb1 O1 142.6(4) . 2_677
O3 Pb1 O5 70.5(4) . .
O2 Pb1 O5 67.7(5) 2_677 .
O1 Pb1 O5 81.1(4) 1_445 .
O4 Pb1 O5 74.9(4) . .
O1 Pb1 O5 69.8(4) 2_677 .
O3 Pb1 Br1 82.4(3) . 1_455
O2 Pb1 Br1 71.1(3) 2_677 1_455
O1 Pb1 Br1 143.5(3) 1_445 1_455
O4 Pb1 Br1 114.9(3) . 1_455
O1 Pb1 Br1 98.4(3) 2_677 1_455
O5 Pb1 Br1 132.9(3) . 1_455
O6 Pb2 O3 136.0(4) 2_667 .
O6 Pb2 O5 64.2(4) 2_667 .
O3 Pb2 O5 72.7(4) . .
O6 Pb2 Br2 85.3(4) 2_667 .
O3 Pb2 Br2 88.6(3) . .
O5 Pb2 Br2 92.6(3) . .
O6 Pb2 Br1 76.7(3) 2_667 .
O3 Pb2 Br1 146.0(3) . .
O5 Pb2 Br1 140.9(3) . .
Br2 Pb2 Br1 85.18(8) . .
C10 Pd1 C10 180.000(4) 2_576 .
C10 Pd1 C12 97.2(7) 2_576 .
C10 Pd1 C12 82.8(7) . .
C10 Pd1 C12 82.8(7) 2_576 2_576
C10 Pd1 C12 97.2(7) . 2_576
C12 Pd1 C12 180.0(9) . 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Pb2 3.076(3) .
Br1 Pb1 3.220(3) 1_655
Br2 Pb2 2.745(3) .
C1 O3 1.23(2) .
C1 O4 1.25(2) .
C1 C2 1.48(2) .
C2 C7 1.36(3) .
C2 C3 1.35(2) .
C3 C4 1.41(3) .
C3 H3 0.9300 .
C4 C5 1.37(3) .
C4 H4 0.9300 .
C5 C6 1.36(2) .
C5 N4 1.41(2) .
C6 C7 1.41(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.33(3) .
C8 N4 1.37(2) .
C8 H8 0.9300 .
C9 N3 1.40(2) .
C9 H9 0.9300 .
C10 N3 1.32(2) .
C10 N4 1.39(2) .
C10 Pd1 2.022(17) .
C11 N1 1.46(2) .
C11 N3 1.49(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.32(2) .
C12 N2 1.42(2) .
C12 Pd1 2.025(18) .
C13 C14 1.32(3) .
C13 N1 1.39(3) .
C13 H13 0.9300 .
C14 N2 1.39(3) .
C14 H14 0.9300 .
C15 C20 1.36(3) .
C15 C16 1.40(2) .
C15 N2 1.43(2) .
C16 C17 1.35(2) .
C16 H16 0.9300 .
C17 C18 1.36(2) .
C17 H17 0.9300 .
C18 C19 1.38(3) .
C18 C21 1.51(3) .
C19 C20 1.35(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O2 1.24(2) .
C21 O1 1.25(2) .
C22 O5 1.21(2) .
C22 O6 1.27(2) .
C22 C22 1.65(4) 2_667
O1 Pb1 2.630(12) 1_665
O1 Pb1 2.653(13) 2_677
O2 Pb1 2.622(14) 2_677
O3 Pb1 2.516(13) .
O3 Pb2 2.565(12) .
O4 Pb1 2.639(14) .
O5 Pb2 2.566(14) .
O5 Pb1 2.742(13) .
O6 Pb2 2.528(13) 2_667
Pb1 O2 2.622(15) 2_677
Pb1 O1 2.630(12) 1_445
Pb1 O1 2.653(13) 2_677
Pb1 Br1 3.220(3) 1_455
Pb2 O6 2.528(13) 2_667
Pd1 C10 2.022(17) 2_576
Pd1 C12 2.025(18) 2_576
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
O3 C1 C2 C7 16(3) . .
O4 C1 C2 C7 -165.3(17) . .
O3 C1 C2 C3 -157.9(17) . .
O4 C1 C2 C3 21(3) . .
C7 C2 C3 C4 2(3) . .
C1 C2 C3 C4 175.2(17) . .
C2 C3 C4 C5 -4(3) . .
C3 C4 C5 C6 3(3) . .
C3 C4 C5 N4 -173.9(18) . .
C4 C5 C6 C7 -1(3) . .
N4 C5 C6 C7 175.7(18) . .
C3 C2 C7 C6 0(3) . .
C1 C2 C7 C6 -173.6(18) . .
C5 C6 C7 C2 0(3) . .
N4 C8 C9 N3 3(2) . .
N1 C13 C14 N2 1(2) . .
C20 C15 C16 C17 6(3) . .
N2 C15 C16 C17 -174.6(16) . .
C15 C16 C17 C18 -2(3) . .
C16 C17 C18 C19 -3(3) . .
C16 C17 C18 C21 177.4(18) . .
C17 C18 C19 C20 5(3) . .
C21 C18 C19 C20 -175.4(18) . .
C18 C19 C20 C15 -2(3) . .
C16 C15 C20 C19 -4(3) . .
N2 C15 C20 C19 176.4(18) . .
C17 C18 C21 O2 -9(3) . .
C19 C18 C21 O2 171.2(19) . .
C17 C18 C21 O1 171.1(18) . .
C19 C18 C21 O1 -8(3) . .
N2 C12 N1 C13 -1(2) . .
Pd1 C12 N1 C13 174.8(13) . .
N2 C12 N1 C11 180.0(15) . .
Pd1 C12 N1 C11 -4(2) . .
C14 C13 N1 C12 0(2) . .
C14 C13 N1 C11 179.4(17) . .
N3 C11 N1 C12 -47(2) . .
N3 C11 N1 C13 133.3(18) . .
C13 C14 N2 C12 -1(2) . .
C13 C14 N2 C15 177.5(18) . .
N1 C12 N2 C14 1.0(18) . .
Pd1 C12 N2 C14 -173.9(14) . .
N1 C12 N2 C15 -177.5(16) . .
Pd1 C12 N2 C15 8(3) . .
C20 C15 N2 C14 36(3) . .
C16 C15 N2 C14 -143.8(18) . .
C20 C15 N2 C12 -146.0(18) . .
C16 C15 N2 C12 34(3) . .
N4 C10 N3 C9 0(2) . .
Pd1 C10 N3 C9 -177.1(12) . .
N4 C10 N3 C11 -176.5(15) . .
Pd1 C10 N3 C11 6(2) . .
C8 C9 N3 C10 -2(2) . .
C8 C9 N3 C11 174.9(17) . .
N1 C11 N3 C10 47(2) . .
N1 C11 N3 C9 -129.8(18) . .
C9 C8 N4 C10 -2(2) . .
C9 C8 N4 C5 -177.6(18) . .
N3 C10 N4 C8 1(2) . .
Pd1 C10 N4 C8 178.4(13) . .
N3 C10 N4 C5 176.5(16) . .
Pd1 C10 N4 C5 -6(3) . .
C6 C5 N4 C8 138.3(19) . .
C4 C5 N4 C8 -45(3) . .
C6 C5 N4 C10 -36(3) . .
C4 C5 N4 C10 141.0(18) . .
O2 C21 O1 Pb1 -130(3) . 1_665
C18 C21 O1 Pb1 49(5) . 1_665
O2 C21 O1 Pb1 9.6(19) . 2_677
C18 C21 O1 Pb1 -170.9(15) . 2_677
O1 C21 O2 Pb1 -9.7(19) . 2_677
C18 C21 O2 Pb1 170.8(14) . 2_677
O4 C1 O3 Pb1 -23.3(17) . .
C2 C1 O3 Pb1 155.8(14) . .
O4 C1 O3 Pb2 86.5(19) . .
C2 C1 O3 Pb2 -94.3(17) . .
O3 C1 O4 Pb1 22.1(16) . .
C2 C1 O4 Pb1 -157.1(14) . .
O6 C22 O5 Pb2 175.3(17) . .
C22 C22 O5 Pb2 -16(3) 2_667 .
O6 C22 O5 Pb1 45(3) . .
C22 C22 O5 Pb1 -146.9(17) 2_667 .
O5 C22 O6 Pb2 167.0(17) . 2_667
C22 C22 O6 Pb2 -2(3) 2_667 2_667
C1 O3 Pb1 O2 167.9(10) . 2_677
Pb2 O3 Pb1 O2 35.6(5) . 2_677
C1 O3 Pb1 O1 38.2(11) . 1_445
Pb2 O3 Pb1 O1 -94.1(5) . 1_445
C1 O3 Pb1 O4 12.3(9) . .
Pb2 O3 Pb1 O4 -120.0(6) . .
C1 O3 Pb1 O1 144.8(9) . 2_677
Pb2 O3 Pb1 O1 12.5(7) . 2_677
C1 O3 Pb1 O5 98.8(10) . .
Pb2 O3 Pb1 O5 -33.4(4) . .
C1 O3 Pb1 Br1 -120.2(9) . 1_455
Pb2 O3 Pb1 Br1 107.5(4) . 1_455
C1 O4 Pb1 O3 -12.1(9) . .
C1 O4 Pb1 O2 -42.7(11) . 2_677
C1 O4 Pb1 O1 -171.9(10) . 1_445
C1 O4 Pb1 O1 -109.0(10) . 2_677
C1 O4 Pb1 O5 -89.1(10) . .
C1 O4 Pb1 Br1 41.6(10) . 1_455
C22 O5 Pb1 O3 171.7(18) . .
Pb2 O5 Pb1 O3 32.9(4) . .
C22 O5 Pb1 O2 82.2(18) . 2_677
Pb2 O5 Pb1 O2 -56.7(5) . 2_677
C22 O5 Pb1 O1 -52.0(17) . 1_445
Pb2 O5 Pb1 O1 169.1(5) . 1_445
C22 O5 Pb1 O4 -136.7(18) . .
Pb2 O5 Pb1 O4 84.4(5) . .
C22 O5 Pb1 O1 30.6(17) . 2_677
Pb2 O5 Pb1 O1 -108.3(5) . 2_677
C22 O5 Pb1 Br1 113.1(17) . 1_455
Pb2 O5 Pb1 Br1 -25.8(6) . 1_455
C1 O3 Pb2 O6 -60.4(16) . 2_667
Pb1 O3 Pb2 O6 47.0(8) . 2_667
C1 O3 Pb2 O5 -71.8(14) . .
Pb1 O3 Pb2 O5 35.5(5) . .
C1 O3 Pb2 Br2 21.3(14) . .
Pb1 O3 Pb2 Br2 128.7(4) . .
C1 O3 Pb2 Br1 100.5(14) . .
Pb1 O3 Pb2 Br1 -152.1(2) . .
C22 O5 Pb2 O6 12.5(15) . 2_667
Pb1 O5 Pb2 O6 157.1(7) . 2_667
C22 O5 Pb2 O3 -176.3(16) . .
Pb1 O5 Pb2 O3 -31.7(4) . .
C22 O5 Pb2 Br2 96.0(15) . .
Pb1 O5 Pb2 Br2 -119.4(3) . .
C22 O5 Pb2 Br1 10.5(18) . .
Pb1 O5 Pb2 Br1 155.09(18) . .
Pb1 Br1 Pb2 O6 35.4(4) 1_655 2_667
Pb1 Br1 Pb2 O3 -131.1(5) 1_655 .
Pb1 Br1 Pb2 O5 37.2(5) 1_655 .
Pb1 Br1 Pb2 Br2 -50.93(7) 1_655 .
N3 C10 Pd1 C10 18(100) . 2_576
N4 C10 Pd1 C10 -159(100) . 2_576
N3 C10 Pd1 C12 -42.1(15) . .
N4 C10 Pd1 C12 141.1(17) . .
N3 C10 Pd1 C12 137.9(15) . 2_576
N4 C10 Pd1 C12 -38.9(17) . 2_576
N1 C12 Pd1 C10 -138.3(15) . 2_576
N2 C12 Pd1 C10 35.8(17) . 2_576
N1 C12 Pd1 C10 41.7(15) . .
N2 C12 Pd1 C10 -144.2(17) . .
N1 C12 Pd1 C12 -50(100) . 2_576
N2 C12 Pd1 C12 125(100) . 2_576
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 0.500 1.000 1.000 98 44 ' '
