#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106384.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_7106384
loop_
_publ_author_name
'Anukul Jana'
'Sankaranarayana Pillai Sarish'
'Herbert W. Roesky'
'Dirk Leusser'
'Ina Objartel'
'Dietmar Stalke'
_publ_section_title
;
 Pentafluoropyridine as a fluorinating reagent for preparing a hydrocarbon
 soluble ?-diketiminatolead(II) monofluoride
;
_journal_name_full               Chem.Commun.
_journal_page_first              5434
_journal_paper_doi               10.1039/c1cc11310k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C74 H92 F6 N4 O2 Pb'
_chemical_formula_weight         1390.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.0930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7060(15)
_cell_length_b                   18.9000(18)
_cell_length_c                   26.336(3)
_cell_measurement_reflns_used    9527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.547
_cell_volume                     7472.4(13)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2010.7-0'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL vers. 4.01'
_computing_publication_material  'XSHELL vers. 4.01'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/4'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/4'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart ApexII with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOAZEC quazer mirror optics'
_diffrn_radiation_source         'INCOTEC Mo micro source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            166483
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
'Highly disordered non-coordinating THF molecules'
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0208
_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)+(0.0280P)²+3.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                13062
_reflns_number_total             14728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11310k.txt
_cod_data_source_block           sq
_cod_original_cell_volume        7472.3(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.245822(5) 0.258838(4) 0.252838(3) 0.01744(3) Uani 1 1 d . . .
O1 O 0.27655(9) 0.36927(7) 0.24449(5) 0.0190(3) Uani 1 1 d . . .
O2 O 0.23810(9) 0.25058(7) 0.16939(6) 0.0191(3) Uani 1 1 d . . .
N1 N 0.08923(10) 0.31838(8) 0.22837(6) 0.0175(3) Uani 1 1 d . . .
N2 N 0.08928(10) 0.52686(8) 0.15888(6) 0.0167(3) Uani 1 1 d . . .
N3 N 0.40790(10) 0.21663(9) 0.25814(7) 0.0188(3) Uani 1 1 d . . .
N4 N 0.47944(11) 0.26023(8) 0.12161(7) 0.0186(3) Uani 1 1 d . . .
F1 F 0.37795(8) 0.48446(6) 0.28923(5) 0.0278(3) Uani 1 1 d . . .
F2 F 0.30589(8) 0.49400(6) 0.20660(5) 0.0240(3) Uani 1 1 d . . .
F3 F 0.26328(8) 0.55269(6) 0.26517(5) 0.0257(3) Uani 1 1 d . . .
F4 F 0.27366(9) 0.15797(7) 0.06083(5) 0.0356(3) Uani 1 1 d . . .
F5 F 0.24399(8) 0.26778(7) 0.06974(5) 0.0303(3) Uani 1 1 d . . .
F6 F 0.14882(8) 0.18828(7) 0.07314(5) 0.0304(3) Uani 1 1 d . . .
C1 C 0.23661(13) 0.42654(10) 0.26070(8) 0.0175(4) Uani 1 1 d . . .
C2 C 0.29566(13) 0.48945(10) 0.25538(8) 0.0202(4) Uani 1 1 d . . .
C3 C 0.24009(13) 0.42348(11) 0.32037(8) 0.0213(4) Uani 1 1 d . . .
C4 C 0.29866(14) 0.37725(11) 0.35404(8) 0.0250(5) Uani 1 1 d . . .
H4 H 0.3365 0.3486 0.3404 0.030 Uiso 1 1 calc R . .
C5 C 0.30325(17) 0.37186(13) 0.40746(9) 0.0362(6) Uani 1 1 d . . .
H5 H 0.3436 0.3395 0.4298 0.043 Uiso 1 1 calc R . .
C6 C 0.24914(18) 0.41360(15) 0.42816(10) 0.0433(6) Uani 1 1 d . . .
H6 H 0.2510 0.4093 0.4644 0.052 Uiso 1 1 calc R . .
C7 C 0.19245(17) 0.46155(14) 0.39565(9) 0.0398(6) Uani 1 1 d . . .
H7 H 0.1561 0.4911 0.4099 0.048 Uiso 1 1 calc R . .
C8 C 0.18786(15) 0.46709(12) 0.34234(8) 0.0281(5) Uani 1 1 d . . .
H8 H 0.1489 0.5008 0.3205 0.034 Uiso 1 1 calc R . .
C9 C 0.13841(12) 0.44190(10) 0.22668(7) 0.0152(4) Uani 1 1 d . . .
H9 H 0.1207 0.4841 0.2442 0.018 Uiso 1 1 calc R . .
C10 C 0.07205(12) 0.38429(10) 0.23097(7) 0.0168(4) Uani 1 1 d . . .
C11 C -0.01295(13) 0.41297(11) 0.23820(8) 0.0225(4) Uani 1 1 d . . .
H11A H -0.0570 0.3749 0.2329 0.034 Uiso 1 1 calc R . .
H11B H -0.0360 0.4506 0.2122 0.034 Uiso 1 1 calc R . .
H11C H -0.0012 0.4321 0.2742 0.034 Uiso 1 1 calc R . .
C12 C 0.02850(13) 0.26382(10) 0.23492(8) 0.0196(4) Uani 1 1 d . . .
C13 C 0.02401(14) 0.24589(11) 0.28603(9) 0.0225(4) Uani 1 1 d . . .
C14 C -0.02869(14) 0.18799(11) 0.29025(9) 0.0276(5) Uani 1 1 d . . .
H14 H -0.0329 0.1749 0.3243 0.033 Uiso 1 1 calc R . .
C15 C -0.07478(14) 0.14935(11) 0.24641(9) 0.0293(5) Uani 1 1 d . . .
H15 H -0.1107 0.1105 0.2504 0.035 Uiso 1 1 calc R . .
C16 C -0.06866(14) 0.16704(11) 0.19681(9) 0.0263(5) Uani 1 1 d . . .
H16 H -0.1004 0.1399 0.1669 0.032 Uiso 1 1 calc R . .
C17 C -0.01694(13) 0.22389(11) 0.18974(9) 0.0220(4) Uani 1 1 d . . .
C18 C -0.01320(15) 0.24420(11) 0.13462(9) 0.0233(5) Uani 1 1 d . . .
H18 H 0.0484 0.2612 0.1378 0.028 Uiso 1 1 calc R . .
C19 C -0.03460(15) 0.18340(12) 0.09449(9) 0.0313(5) Uani 1 1 d . . .
H19A H 0.0029 0.1425 0.1093 0.047 Uiso 1 1 calc R . .
H19B H -0.0230 0.1985 0.0615 0.047 Uiso 1 1 calc R . .
H19C H -0.0975 0.1703 0.0870 0.047 Uiso 1 1 calc R . .
C20 C -0.07805(15) 0.30510(12) 0.11277(9) 0.0285(5) Uani 1 1 d . . .
H20A H -0.1393 0.2888 0.1075 0.043 Uiso 1 1 calc R . .
H20B H -0.0711 0.3210 0.0788 0.043 Uiso 1 1 calc R . .
H20C H -0.0652 0.3445 0.1381 0.043 Uiso 1 1 calc R . .
C21 C 0.07327(14) 0.28504(12) 0.33637(8) 0.0254(5) Uani 1 1 d . . .
H21 H 0.1090 0.3238 0.3267 0.031 Uiso 1 1 calc R . .
C22 C 0.13750(16) 0.23541(13) 0.37598(9) 0.0332(5) Uani 1 1 d . . .
H22A H 0.1037 0.1969 0.3858 0.050 Uiso 1 1 calc R . .
H22B H 0.1690 0.2621 0.4079 0.050 Uiso 1 1 calc R . .
H22C H 0.1807 0.2157 0.3595 0.050 Uiso 1 1 calc R . .
C23 C 0.00802(16) 0.31846(13) 0.36310(10) 0.0345(5) Uani 1 1 d . . .
H23A H -0.0337 0.3494 0.3377 0.052 Uiso 1 1 calc R . .
H23B H 0.0414 0.3463 0.3939 0.052 Uiso 1 1 calc R . .
H23C H -0.0252 0.2810 0.3747 0.052 Uiso 1 1 calc R . .
C24 C 0.12137(12) 0.46491(10) 0.16830(8) 0.0163(4) Uani 1 1 d . . .
C25 C 0.13991(13) 0.41406(10) 0.12912(8) 0.0209(4) Uani 1 1 d . . .
H25A H 0.0948 0.3766 0.1213 0.031 Uiso 1 1 calc R . .
H25B H 0.1991 0.3931 0.1442 0.031 Uiso 1 1 calc R . .
H25C H 0.1380 0.4393 0.0963 0.031 Uiso 1 1 calc R . .
C26 C 0.06245(13) 0.56144(10) 0.10827(7) 0.0176(4) Uani 1 1 d . . .
C27 C 0.11649(13) 0.61580(11) 0.09797(8) 0.0199(4) Uani 1 1 d . . .
C28 C 0.08166(14) 0.65912(11) 0.05380(8) 0.0242(4) Uani 1 1 d . . .
H28 H 0.1174 0.6960 0.0464 0.029 Uiso 1 1 calc R . .
C29 C -0.00354(14) 0.64944(12) 0.02064(8) 0.0266(5) Uani 1 1 d . . .
H29 H -0.0266 0.6801 -0.0088 0.032 Uiso 1 1 calc R . .
C30 C -0.05528(14) 0.59487(11) 0.03041(8) 0.0243(4) Uani 1 1 d . . .
H30 H -0.1133 0.5876 0.0069 0.029 Uiso 1 1 calc R . .
C31 C -0.02397(13) 0.55030(10) 0.07414(8) 0.0195(4) Uani 1 1 d . . .
C32 C -0.08435(13) 0.49451(11) 0.08688(8) 0.0215(4) Uani 1 1 d . . .
H32 H -0.0454 0.4562 0.1076 0.026 Uiso 1 1 calc R . .
C33 C -0.14726(14) 0.46066(12) 0.03750(9) 0.0302(5) Uani 1 1 d . . .
H33A H -0.1900 0.4961 0.0180 0.045 Uiso 1 1 calc R . .
H33B H -0.1794 0.4216 0.0481 0.045 Uiso 1 1 calc R . .
H33C H -0.1128 0.4426 0.0147 0.045 Uiso 1 1 calc R . .
C34 C -0.13606(14) 0.52641(11) 0.12248(9) 0.0259(5) Uani 1 1 d . . .
H34A H -0.0941 0.5468 0.1543 0.039 Uiso 1 1 calc R . .
H34B H -0.1711 0.4893 0.1330 0.039 Uiso 1 1 calc R . .
H34C H -0.1761 0.5635 0.1030 0.039 Uiso 1 1 calc R . .
C35 C 0.21097(14) 0.62555(11) 0.13307(8) 0.0245(4) Uani 1 1 d . . .
H35 H 0.2154 0.6028 0.1680 0.029 Uiso 1 1 calc R . .
C36 C 0.23868(17) 0.70266(13) 0.14379(10) 0.0393(6) Uani 1 1 d . . .
H36A H 0.2397 0.7254 0.1105 0.059 Uiso 1 1 calc R . .
H36B H 0.2982 0.7050 0.1694 0.059 Uiso 1 1 calc R . .
H36C H 0.1960 0.7272 0.1583 0.059 Uiso 1 1 calc R . .
C37 C 0.27577(15) 0.58698(13) 0.10907(10) 0.0342(5) Uani 1 1 d . . .
H37A H 0.2597 0.5368 0.1045 0.051 Uiso 1 1 calc R . .
H37B H 0.3365 0.5917 0.1329 0.051 Uiso 1 1 calc R . .
H37C H 0.2725 0.6078 0.0745 0.051 Uiso 1 1 calc R . .
C38 C 0.27784(13) 0.19684(10) 0.14898(8) 0.0196(4) Uani 1 1 d . . .
C39 C 0.23643(14) 0.20268(12) 0.08805(9) 0.0252(5) Uani 1 1 d . . .
C40 C 0.25182(13) 0.12197(11) 0.16369(8) 0.0221(4) Uani 1 1 d . . .
C41 C 0.29797(15) 0.06065(11) 0.15842(10) 0.0301(5) Uani 1 1 d . . .
H41 H 0.3486 0.0638 0.1458 0.036 Uiso 1 1 calc R . .
C42 C 0.27038(16) -0.00502(12) 0.17148(11) 0.0379(6) Uani 1 1 d . . .
H42 H 0.3026 -0.0463 0.1679 0.045 Uiso 1 1 calc R . .
C43 C 0.19630(16) -0.01080(12) 0.18967(11) 0.0382(6) Uani 1 1 d . . .
H43 H 0.1781 -0.0557 0.1990 0.046 Uiso 1 1 calc R . .
C44 C 0.14949(15) 0.04912(12) 0.19412(10) 0.0314(5) Uani 1 1 d . . .
H44 H 0.0984 0.0456 0.2063 0.038 Uiso 1 1 calc R . .
C45 C 0.17637(14) 0.11479(11) 0.18092(8) 0.0240(4) Uani 1 1 d . . .
H45 H 0.1427 0.1556 0.1837 0.029 Uiso 1 1 calc R . .
C46 C 0.38194(13) 0.20273(10) 0.16222(8) 0.0187(4) Uani 1 1 d . . .
H46 H 0.3999 0.1639 0.1417 0.022 Uiso 1 1 calc R . .
C47 C 0.43216(13) 0.18827(10) 0.22060(8) 0.0188(4) Uani 1 1 d . . .
C48 C 0.51305(14) 0.14238(11) 0.22818(9) 0.0244(5) Uani 1 1 d . . .
H48A H 0.5521 0.1476 0.2646 0.037 Uiso 1 1 calc R . .
H48B H 0.5452 0.1568 0.2031 0.037 Uiso 1 1 calc R . .
H48C H 0.4946 0.0928 0.2217 0.037 Uiso 1 1 calc R . .
C49 C 0.45588(13) 0.20359(11) 0.31314(8) 0.0205(4) Uani 1 1 d . . .
C50 C 0.44870(13) 0.13785(11) 0.33676(8) 0.0229(4) Uani 1 1 d . . .
C51 C 0.49329(14) 0.13022(12) 0.39088(9) 0.0277(5) Uani 1 1 d . . .
H51 H 0.4901 0.0862 0.4076 0.033 Uiso 1 1 calc R . .
C52 C 0.54142(15) 0.18435(12) 0.42047(9) 0.0297(5) Uani 1 1 d . . .
H52 H 0.5714 0.1774 0.4571 0.036 Uiso 1 1 calc R . .
C53 C 0.54631(15) 0.24922(12) 0.39699(9) 0.0276(5) Uani 1 1 d . . .
H53 H 0.5796 0.2865 0.4178 0.033 Uiso 1 1 calc R . .
C54 C 0.50308(14) 0.26062(11) 0.34327(9) 0.0226(4) Uani 1 1 d . . .
C55 C 0.39321(14) 0.07703(11) 0.30741(9) 0.0250(5) Uani 1 1 d . . .
H55 H 0.3712 0.0900 0.2689 0.030 Uiso 1 1 calc R . .
C56 C 0.31169(15) 0.06477(12) 0.32741(10) 0.0302(5) Uani 1 1 d . . .
H56A H 0.3317 0.0528 0.3653 0.045 Uiso 1 1 calc R . .
H56B H 0.2759 0.0258 0.3075 0.045 Uiso 1 1 calc R . .
H56C H 0.2755 0.1079 0.3222 0.045 Uiso 1 1 calc R . .
C57 C 0.44694(16) 0.00796(11) 0.31218(10) 0.0337(5) Uani 1 1 d . . .
H57A H 0.4984 0.0157 0.2990 0.051 Uiso 1 1 calc R . .
H57B H 0.4090 -0.0291 0.2911 0.051 Uiso 1 1 calc R . .
H57C H 0.4676 -0.0067 0.3495 0.051 Uiso 1 1 calc R . .
C58 C 0.50940(14) 0.33163(11) 0.31737(9) 0.0241(4) Uani 1 1 d . . .
H58 H 0.4496 0.3420 0.2919 0.029 Uiso 1 1 calc R . .
C59 C 0.53374(15) 0.39336(12) 0.35666(9) 0.0303(5) Uani 1 1 d . . .
H59A H 0.4926 0.3945 0.3783 0.045 Uiso 1 1 calc R . .
H59B H 0.5294 0.4379 0.3370 0.045 Uiso 1 1 calc R . .
H59C H 0.5948 0.3872 0.3798 0.045 Uiso 1 1 calc R . .
C60 C 0.57666(14) 0.32814(12) 0.28543(9) 0.0280(5) Uani 1 1 d . . .
H60A H 0.6368 0.3218 0.3098 0.042 Uiso 1 1 calc R . .
H60B H 0.5742 0.3722 0.2654 0.042 Uiso 1 1 calc R . .
H60C H 0.5620 0.2882 0.2607 0.042 Uiso 1 1 calc R . .
C61 C 0.42199(13) 0.27122(11) 0.14657(8) 0.0178(4) Uani 1 1 d . . .
C62 C 0.39654(13) 0.34137(10) 0.16421(8) 0.0211(4) Uani 1 1 d . . .
H62A H 0.4379 0.3778 0.1594 0.032 Uiso 1 1 calc R . .
H62B H 0.3992 0.3388 0.2018 0.032 Uiso 1 1 calc R . .
H62C H 0.3358 0.3535 0.1430 0.032 Uiso 1 1 calc R . .
C63 C 0.52692(13) 0.31635(10) 0.10553(8) 0.0185(4) Uani 1 1 d . . .
C64 C 0.61907(13) 0.32255(10) 0.13117(8) 0.0199(4) Uani 1 1 d . . .
C65 C 0.66769(14) 0.37204(11) 0.11208(8) 0.0239(4) Uani 1 1 d . . .
H65 H 0.7297 0.3771 0.1293 0.029 Uiso 1 1 calc R . .
C66 C 0.62806(14) 0.41390(11) 0.06874(9) 0.0263(5) Uani 1 1 d . . .
H66 H 0.6624 0.4472 0.0561 0.032 Uiso 1 1 calc R . .
C67 C 0.53784(15) 0.40691(11) 0.04379(8) 0.0250(5) Uani 1 1 d . . .
H67 H 0.5106 0.4359 0.0140 0.030 Uiso 1 1 calc R . .
C68 C 0.48575(13) 0.35833(11) 0.06123(8) 0.0210(4) Uani 1 1 d . . .
C69 C 0.66471(14) 0.27402(12) 0.17697(9) 0.0271(5) Uani 1 1 d . . .
H69 H 0.6213 0.2641 0.1973 0.033 Uiso 1 1 calc R . .
C70 C 0.68723(16) 0.20309(13) 0.15546(11) 0.0394(6) Uani 1 1 d . . .
H70A H 0.7285 0.2112 0.1344 0.059 Uiso 1 1 calc R . .
H70B H 0.6325 0.1813 0.1330 0.059 Uiso 1 1 calc R . .
H70C H 0.7151 0.1715 0.1852 0.059 Uiso 1 1 calc R . .
C71 C 0.74801(15) 0.30614(15) 0.21581(10) 0.0401(6) Uani 1 1 d . . .
H71A H 0.7953 0.3098 0.1986 0.060 Uiso 1 1 calc R . .
H71B H 0.7681 0.2759 0.2473 0.060 Uiso 1 1 calc R . .
H71C H 0.7340 0.3534 0.2265 0.060 Uiso 1 1 calc R . .
C72 C 0.38769(14) 0.34899(12) 0.03168(9) 0.0290(5) Uani 1 1 d . . .
H72 H 0.3555 0.3401 0.0587 0.035 Uiso 1 1 calc R . .
C73 C 0.37472(18) 0.28340(18) -0.00459(11) 0.0555(8) Uani 1 1 d . . .
H73A H 0.3109 0.2745 -0.0203 0.083 Uiso 1 1 calc R . .
H73B H 0.4026 0.2422 0.0164 0.083 Uiso 1 1 calc R . .
H73C H 0.4024 0.2918 -0.0329 0.083 Uiso 1 1 calc R . .
C74 C 0.34520(19) 0.41245(18) -0.00066(13) 0.0608(9) Uani 1 1 d . . .
H74A H 0.3496 0.4534 0.0228 0.091 Uiso 1 1 calc R . .
H74B H 0.2823 0.4023 -0.0186 0.091 Uiso 1 1 calc R . .
H74C H 0.3760 0.4229 -0.0272 0.091 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 Pb1 O2 85.09(5) . . ?
O1 Pb1 N1 77.37(5) . . ?
O2 Pb1 N1 90.74(5) . . ?
O1 Pb1 N3 93.24(5) . . ?
O2 Pb1 N3 78.30(5) . . ?
N1 Pb1 N3 166.23(5) . . ?
C1 O1 Pb1 126.07(11) . . ?
C38 O2 Pb1 123.35(12) . . ?
C10 N1 C12 121.96(16) . . ?
C10 N1 Pb1 127.22(13) . . ?
C12 N1 Pb1 105.63(11) . . ?
C24 N2 C26 126.43(16) . . ?
C47 N3 C49 121.22(17) . . ?
C47 N3 Pb1 126.17(13) . . ?
C49 N3 Pb1 108.44(11) . . ?
C61 N4 C63 122.64(17) . . ?
O1 C1 C2 103.70(15) . . ?
O1 C1 C3 113.50(16) . . ?
C2 C1 C3 106.09(15) . . ?
O1 C1 C9 115.40(16) . . ?
C2 C1 C9 108.85(15) . . ?
C3 C1 C9 108.70(15) . . ?
F1 C2 F2 106.11(16) . . ?
F1 C2 F3 106.17(16) . . ?
F2 C2 F3 106.44(15) . . ?
F1 C2 C1 111.96(16) . . ?
F2 C2 C1 112.39(16) . . ?
F3 C2 C1 113.25(16) . . ?
C4 C3 C8 117.77(19) . . ?
C4 C3 C1 119.30(18) . . ?
C8 C3 C1 122.90(18) . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C24 110.54(15) . . ?
C10 C9 C1 113.73(15) . . ?
C24 C9 C1 118.37(15) . . ?
C10 C9 H9 104.1 . . ?
C24 C9 H9 104.1 . . ?
C1 C9 H9 104.1 . . ?
N1 C10 C11 124.49(17) . . ?
N1 C10 C9 121.86(17) . . ?
C11 C10 C9 113.65(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.42(18) . . ?
C13 C12 N1 120.27(18) . . ?
C17 C12 N1 117.85(18) . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C21 118.36(19) . . ?
C12 C13 C21 124.15(18) . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 120.71(19) . . ?
C12 C17 C18 121.20(18) . . ?
C17 C18 C19 114.07(18) . . ?
C17 C18 C20 109.90(17) . . ?
C19 C18 C20 108.53(19) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C22 111.07(18) . . ?
C13 C21 C23 111.27(18) . . ?
C22 C21 C23 109.39(18) . . ?
C13 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
C23 C21 H21 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 127.05(18) . . ?
N2 C24 C9 113.39(16) . . ?
C25 C24 C9 119.52(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.60(18) . . ?
C31 C26 N2 119.43(17) . . ?
C27 C26 N2 118.87(17) . . ?
C28 C27 C26 118.51(19) . . ?
C28 C27 C35 120.80(18) . . ?
C26 C27 C35 120.66(18) . . ?
C29 C28 C27 121.32(19) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.51(19) . . ?
C30 C31 C32 120.66(18) . . ?
C26 C31 C32 120.68(18) . . ?
C31 C32 C33 113.14(17) . . ?
C31 C32 C34 109.83(16) . . ?
C33 C32 C34 111.10(17) . . ?
C31 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C36 113.93(18) . . ?
C27 C35 C37 109.98(18) . . ?
C36 C35 C37 110.10(19) . . ?
C27 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C37 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 104.53(16) . . ?
O2 C38 C40 113.00(16) . . ?
C39 C38 C40 105.21(16) . . ?
O2 C38 C46 114.91(16) . . ?
C39 C38 C46 108.50(15) . . ?
C40 C38 C46 109.99(16) . . ?
F5 C39 F6 105.81(17) . . ?
F5 C39 F4 106.64(16) . . ?
F6 C39 F4 106.55(17) . . ?
F5 C39 C38 112.58(17) . . ?
F6 C39 C38 111.76(16) . . ?
F4 C39 C38 113.01(17) . . ?
C45 C40 C41 117.86(19) . . ?
C45 C40 C38 118.74(18) . . ?
C41 C40 C38 123.33(18) . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.2(2) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C47 C46 C61 106.67(15) . . ?
C47 C46 C38 113.88(15) . . ?
C61 C46 C38 118.54(16) . . ?
C47 C46 H46 105.6 . . ?
C61 C46 H46 105.6 . . ?
C38 C46 H46 105.6 . . ?
N3 C47 C48 124.93(19) . . ?
N3 C47 C46 121.28(17) . . ?
C48 C47 C46 113.69(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 121.46(19) . . ?
C50 C49 N3 120.49(18) . . ?
C54 C49 N3 117.80(17) . . ?
C51 C50 C49 117.4(2) . . ?
C51 C50 C55 118.93(19) . . ?
C49 C50 C55 123.66(19) . . ?
C52 C51 C50 122.0(2) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 118.08(19) . . ?
C53 C54 C58 121.0(2) . . ?
C49 C54 C58 120.91(19) . . ?
C50 C55 C56 110.64(17) . . ?
C50 C55 C57 112.55(19) . . ?
C56 C55 C57 109.62(17) . . ?
C50 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C59 113.90(18) . . ?
C54 C58 C60 110.75(17) . . ?
C59 C58 C60 109.16(18) . . ?
C54 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 126.56(18) . . ?
N4 C61 C46 113.85(17) . . ?
C62 C61 C46 119.45(16) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.59(18) . . ?
C68 C63 N4 120.86(17) . . ?
C64 C63 N4 118.07(17) . . ?
C65 C64 C63 118.52(19) . . ?
C65 C64 C69 120.82(18) . . ?
C63 C64 C69 120.60(17) . . ?
C66 C65 C64 121.5(2) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 119.30(19) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C66 C67 C68 121.7(2) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C63 118.36(19) . . ?
C67 C68 C72 120.85(19) . . ?
C63 C68 C72 120.74(18) . . ?
C64 C69 C71 113.78(18) . . ?
C64 C69 C70 109.92(19) . . ?
C71 C69 C70 110.39(19) . . ?
C64 C69 H69 107.5 . . ?
C71 C69 H69 107.5 . . ?
C70 C69 H69 107.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C68 114.3(2) . . ?
C74 C72 C73 109.5(2) . . ?
C68 C72 C73 109.91(19) . . ?
C74 C72 H72 107.7 . . ?
C68 C72 H72 107.7 . . ?
C73 C72 H72 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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
Pb1 O1 2.1679(13) . ?
Pb1 O2 2.1707(14) . ?
Pb1 N1 2.6075(16) . ?
Pb1 N3 2.6319(16) . ?
O1 C1 1.380(2) . ?
O2 C38 1.381(2) . ?
N1 C10 1.281(2) . ?
N1 C12 1.449(2) . ?
N2 C24 1.270(2) . ?
N2 C26 1.432(2) . ?
N3 C47 1.277(2) . ?
N3 C49 1.444(3) . ?
N4 C61 1.280(3) . ?
N4 C63 1.430(2) . ?
F1 C2 1.340(2) . ?
F2 C2 1.343(2) . ?
F3 C2 1.353(2) . ?
F4 C39 1.348(2) . ?
F5 C39 1.339(2) . ?
F6 C39 1.343(2) . ?
C1 C2 1.539(3) . ?
C1 C3 1.557(3) . ?
C1 C9 1.566(3) . ?
C3 C4 1.384(3) . ?
C3 C8 1.402(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.534(3) . ?
C9 C24 1.544(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.504(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.410(3) . ?
C12 C17 1.413(3) . ?
C13 C14 1.396(3) . ?
C13 C21 1.517(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.519(3) . ?
C18 C19 1.530(3) . ?
C18 C20 1.533(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.539(3) . ?
C21 C23 1.539(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.500(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.406(3) . ?
C26 C27 1.409(3) . ?
C27 C28 1.396(3) . ?
C27 C35 1.511(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.520(3) . ?
C32 C33 1.524(3) . ?
C32 C34 1.533(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(3) . ?
C35 C37 1.531(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.548(3) . ?
C38 C40 1.553(3) . ?
C38 C46 1.572(3) . ?
C40 C45 1.394(3) . ?
C40 C41 1.395(3) . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.532(3) . ?
C46 C61 1.547(3) . ?
C46 H46 1.0000 . ?
C47 C48 1.502(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.409(3) . ?
C49 C54 1.412(3) . ?
C50 C51 1.399(3) . ?
C50 C55 1.511(3) . ?
C51 C52 1.371(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(3) . ?
C53 H53 0.9500 . ?
C54 C58 1.522(3) . ?
C55 C56 1.538(3) . ?
C55 C57 1.539(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.532(3) . ?
C58 C60 1.533(3) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.498(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.402(3) . ?
C63 C64 1.411(3) . ?
C64 C65 1.392(3) . ?
C64 C69 1.517(3) . ?
C65 C66 1.378(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(3) . ?
C67 H67 0.9500 . ?
C68 C72 1.518(3) . ?
C69 C71 1.530(3) . ?
C69 C70 1.536(3) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.509(3) . ?
C72 C73 1.542(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Pb1 O1 C1 130.67(14) . . . . ?
N1 Pb1 O1 C1 38.81(14) . . . . ?
N3 Pb1 O1 C1 -151.38(14) . . . . ?
O1 Pb1 O2 C38 133.80(14) . . . . ?
N1 Pb1 O2 C38 -148.94(14) . . . . ?
N3 Pb1 O2 C38 39.46(13) . . . . ?
O1 Pb1 N1 C10 -17.27(15) . . . . ?
O2 Pb1 N1 C10 -102.06(16) . . . . ?
N3 Pb1 N1 C10 -65.1(3) . . . . ?
O1 Pb1 N1 C12 -171.81(13) . . . . ?
O2 Pb1 N1 C12 103.39(12) . . . . ?
N3 Pb1 N1 C12 140.3(2) . . . . ?
O1 Pb1 N3 C47 -101.90(16) . . . . ?
O2 Pb1 N3 C47 -17.60(15) . . . . ?
N1 Pb1 N3 C47 -55.5(3) . . . . ?
O1 Pb1 N3 C49 101.08(12) . . . . ?
O2 Pb1 N3 C49 -174.62(13) . . . . ?
N1 Pb1 N3 C49 147.53(19) . . . . ?
Pb1 O1 C1 C2 169.19(11) . . . . ?
Pb1 O1 C1 C3 54.5(2) . . . . ?
Pb1 O1 C1 C9 -71.87(19) . . . . ?
O1 C1 C2 F1 -65.41(19) . . . . ?
C3 C1 C2 F1 54.4(2) . . . . ?
C9 C1 C2 F1 171.25(15) . . . . ?
O1 C1 C2 F2 53.9(2) . . . . ?
C3 C1 C2 F2 173.76(15) . . . . ?
C9 C1 C2 F2 -69.4(2) . . . . ?
O1 C1 C2 F3 174.59(15) . . . . ?
C3 C1 C2 F3 -65.6(2) . . . . ?
C9 C1 C2 F3 51.2(2) . . . . ?
O1 C1 C3 C4 16.0(3) . . . . ?
C2 C1 C3 C4 -97.2(2) . . . . ?
C9 C1 C3 C4 145.85(18) . . . . ?
O1 C1 C3 C8 -165.75(19) . . . . ?
C2 C1 C3 C8 81.0(2) . . . . ?
C9 C1 C3 C8 -35.9(3) . . . . ?
C8 C3 C4 C5 2.6(3) . . . . ?
C1 C3 C4 C5 -179.04(19) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C6 C7 C8 C3 0.7(4) . . . . ?
C4 C3 C8 C7 -2.7(3) . . . . ?
C1 C3 C8 C7 179.0(2) . . . . ?
O1 C1 C9 C10 66.8(2) . . . . ?
C2 C1 C9 C10 -177.17(15) . . . . ?
C3 C1 C9 C10 -62.0(2) . . . . ?
O1 C1 C9 C24 -65.5(2) . . . . ?
C2 C1 C9 C24 50.5(2) . . . . ?
C3 C1 C9 C24 165.68(16) . . . . ?
C12 N1 C10 C11 -3.2(3) . . . . ?
Pb1 N1 C10 C11 -153.95(15) . . . . ?
C12 N1 C10 C9 177.03(17) . . . . ?
Pb1 N1 C10 C9 26.2(3) . . . . ?
C24 C9 C10 N1 90.9(2) . . . . ?
C1 C9 C10 N1 -45.0(2) . . . . ?
C24 C9 C10 C11 -88.89(19) . . . . ?
C1 C9 C10 C11 135.14(17) . . . . ?
C10 N1 C12 C13 -77.8(2) . . . . ?
Pb1 N1 C12 C13 78.39(18) . . . . ?
C10 N1 C12 C17 109.9(2) . . . . ?
Pb1 N1 C12 C17 -93.91(17) . . . . ?
C17 C12 C13 C14 -1.4(3) . . . . ?
N1 C12 C13 C14 -173.39(18) . . . . ?
C17 C12 C13 C21 178.08(19) . . . . ?
N1 C12 C13 C21 6.1(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C21 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C12 -0.8(3) . . . . ?
C15 C16 C17 C18 -178.03(19) . . . . ?
C13 C12 C17 C16 1.7(3) . . . . ?
N1 C12 C17 C16 173.92(17) . . . . ?
C13 C12 C17 C18 178.92(18) . . . . ?
N1 C12 C17 C18 -8.9(3) . . . . ?
C16 C17 C18 C19 -24.6(3) . . . . ?
C12 C17 C18 C19 158.31(19) . . . . ?
C16 C17 C18 C20 97.6(2) . . . . ?
C12 C17 C18 C20 -79.6(2) . . . . ?
C14 C13 C21 C22 59.5(2) . . . . ?
C12 C13 C21 C22 -119.9(2) . . . . ?
C14 C13 C21 C23 -62.6(3) . . . . ?
C12 C13 C21 C23 117.9(2) . . . . ?
C26 N2 C24 C25 1.0(3) . . . . ?
C26 N2 C24 C9 -176.70(16) . . . . ?
C10 C9 C24 N2 109.73(18) . . . . ?
C1 C9 C24 N2 -116.59(19) . . . . ?
C10 C9 C24 C25 -68.1(2) . . . . ?
C1 C9 C24 C25 65.5(2) . . . . ?
C24 N2 C26 C31 85.8(2) . . . . ?
C24 N2 C26 C27 -106.2(2) . . . . ?
C31 C26 C27 C28 1.3(3) . . . . ?
N2 C26 C27 C28 -166.67(17) . . . . ?
C31 C26 C27 C35 -176.96(18) . . . . ?
N2 C26 C27 C35 15.1(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C35 C27 C28 C29 178.14(19) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C26 -0.6(3) . . . . ?
C29 C30 C31 C32 174.90(19) . . . . ?
C27 C26 C31 C30 -0.9(3) . . . . ?
N2 C26 C31 C30 166.94(17) . . . . ?
C27 C26 C31 C32 -176.43(17) . . . . ?
N2 C26 C31 C32 -8.6(3) . . . . ?
C30 C31 C32 C33 36.7(3) . . . . ?
C26 C31 C32 C33 -147.90(18) . . . . ?
C30 C31 C32 C34 -88.1(2) . . . . ?
C26 C31 C32 C34 87.3(2) . . . . ?
C28 C27 C35 C36 40.9(3) . . . . ?
C26 C27 C35 C36 -140.9(2) . . . . ?
C28 C27 C35 C37 -83.3(2) . . . . ?
C26 C27 C35 C37 94.9(2) . . . . ?
Pb1 O2 C38 C39 166.98(11) . . . . ?
Pb1 O2 C38 C40 53.1(2) . . . . ?
Pb1 O2 C38 C46 -74.21(19) . . . . ?
O2 C38 C39 F5 53.3(2) . . . . ?
C40 C38 C39 F5 172.59(16) . . . . ?
C46 C38 C39 F5 -69.7(2) . . . . ?
O2 C38 C39 F6 -65.6(2) . . . . ?
C40 C38 C39 F6 53.7(2) . . . . ?
C46 C38 C39 F6 171.35(16) . . . . ?
O2 C38 C39 F4 174.23(15) . . . . ?
C40 C38 C39 F4 -66.5(2) . . . . ?
C46 C38 C39 F4 51.2(2) . . . . ?
O2 C38 C40 C45 18.0(3) . . . . ?
C39 C38 C40 C45 -95.4(2) . . . . ?
C46 C38 C40 C45 147.91(19) . . . . ?
O2 C38 C40 C41 -164.8(2) . . . . ?
C39 C38 C40 C41 81.7(2) . . . . ?
C46 C38 C40 C41 -34.9(3) . . . . ?
C45 C40 C41 C42 -1.8(3) . . . . ?
C38 C40 C41 C42 -178.9(2) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C40 -1.0(4) . . . . ?
C41 C40 C45 C44 2.1(3) . . . . ?
C38 C40 C45 C44 179.4(2) . . . . ?
O2 C38 C46 C47 70.9(2) . . . . ?
C39 C38 C46 C47 -172.57(16) . . . . ?
C40 C38 C46 C47 -58.0(2) . . . . ?
O2 C38 C46 C61 -55.8(2) . . . . ?
C39 C38 C46 C61 60.7(2) . . . . ?
C40 C38 C46 C61 175.29(16) . . . . ?
C49 N3 C47 C48 -3.1(3) . . . . ?
Pb1 N3 C47 C48 -157.41(14) . . . . ?
C49 N3 C47 C46 -179.29(17) . . . . ?
Pb1 N3 C47 C46 26.4(2) . . . . ?
C61 C46 C47 N3 86.0(2) . . . . ?
C38 C46 C47 N3 -46.7(2) . . . . ?
C61 C46 C47 C48 -90.59(19) . . . . ?
C38 C46 C47 C48 136.73(17) . . . . ?
C47 N3 C49 C50 -73.4(2) . . . . ?
Pb1 N3 C49 C50 84.98(18) . . . . ?
C47 N3 C49 C54 112.3(2) . . . . ?
Pb1 N3 C49 C54 -89.36(17) . . . . ?
C54 C49 C50 C51 -2.6(3) . . . . ?
N3 C49 C50 C51 -176.74(17) . . . . ?
C54 C49 C50 C55 175.05(18) . . . . ?
N3 C49 C50 C55 0.9(3) . . . . ?
C49 C50 C51 C52 0.8(3) . . . . ?
C55 C50 C51 C52 -176.95(19) . . . . ?
C50 C51 C52 C53 0.6(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C49 -1.5(3) . . . . ?
C52 C53 C54 C58 -179.28(19) . . . . ?
C50 C49 C54 C53 2.9(3) . . . . ?
N3 C49 C54 C53 177.23(18) . . . . ?
C50 C49 C54 C58 -179.28(18) . . . . ?
N3 C49 C54 C58 -5.0(3) . . . . ?
C51 C50 C55 C56 67.2(2) . . . . ?
C49 C50 C55 C56 -110.4(2) . . . . ?
C51 C50 C55 C57 -55.8(2) . . . . ?
C49 C50 C55 C57 126.6(2) . . . . ?
C53 C54 C58 C59 -22.0(3) . . . . ?
C49 C54 C58 C59 160.26(19) . . . . ?
C53 C54 C58 C60 101.4(2) . . . . ?
C49 C54 C58 C60 -76.3(2) . . . . ?
C63 N4 C61 C62 -1.8(3) . . . . ?
C63 N4 C61 C46 -177.38(17) . . . . ?
C47 C46 C61 N4 99.06(19) . . . . ?
C38 C46 C61 N4 -130.86(19) . . . . ?
C47 C46 C61 C62 -76.9(2) . . . . ?
C38 C46 C61 C62 53.2(2) . . . . ?
C61 N4 C63 C68 -76.9(3) . . . . ?
C61 N4 C63 C64 111.0(2) . . . . ?
C68 C63 C64 C65 1.1(3) . . . . ?
N4 C63 C64 C65 173.22(18) . . . . ?
C68 C63 C64 C69 -176.20(19) . . . . ?
N4 C63 C64 C69 -4.1(3) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C69 C64 C65 C66 176.5(2) . . . . ?
C64 C65 C66 C67 0.3(3) . . . . ?
C65 C66 C67 C68 -0.2(3) . . . . ?
C66 C67 C68 C63 0.5(3) . . . . ?
C66 C67 C68 C72 -177.0(2) . . . . ?
C64 C63 C68 C67 -1.0(3) . . . . ?
N4 C63 C68 C67 -172.88(18) . . . . ?
C64 C63 C68 C72 176.60(19) . . . . ?
N4 C63 C68 C72 4.7(3) . . . . ?
C65 C64 C69 C71 29.5(3) . . . . ?
C63 C64 C69 C71 -153.2(2) . . . . ?
C65 C64 C69 C70 -94.9(2) . . . . ?
C63 C64 C69 C70 82.4(2) . . . . ?
C67 C68 C72 C74 -23.9(3) . . . . ?
C63 C68 C72 C74 158.5(2) . . . . ?
C67 C68 C72 C73 99.6(2) . . . . ?
C63 C68 C72 C73 -78.0(3) . . . . ?
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 -0.014 0.000 0.000 624 146 ' '
2 -0.012 0.500 0.500 624 146 ' '
