#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005991.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_7005991
loop_
_publ_author_name
'Fulton, J. Robin'
'Hitchcock, Peter B.'
'Johnstone, Nick C.'
'Tam, Eric C. Y.'
_publ_section_title
;
 The synthesis of monomeric terminal lead aryloxides: dependence on
 reagents and conditions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3360
_journal_page_last               3362
_journal_paper_doi               10.1039/b707984b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H62 N2 O Pb, C7 H8'
_chemical_formula_sum            'C50 H70 N2 O Pb'
_chemical_formula_weight         922.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-08-22T08:59:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 123.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4733(12)
_cell_length_b                   12.0183(4)
_cell_length_c                   26.7006(8)
_cell_measurement_reflns_used    135201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     9276.8(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.50921E-2
_diffrn_orient_matrix_UB_12      -0.795405E-1
_diffrn_orient_matrix_UB_13      -0.130935E-1
_diffrn_orient_matrix_UB_21      0.13497E-2
_diffrn_orient_matrix_UB_22      0.208817E-1
_diffrn_orient_matrix_UB_23      -0.35275E-1
_diffrn_orient_matrix_UB_31      0.341876E-1
_diffrn_orient_matrix_UB_32      -0.126715E-1
_diffrn_orient_matrix_UB_33      0.240586E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51583
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0248P)²+85.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                5466
_reflns_number_total             6421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707984b.txt
_cod_data_source_block           (4)-aug1706
_cod_original_cell_volume        9276.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7005991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pb Pb 0.647722(9) 0.30106(2) 0.986253(11) 0.03561(10) Uani 1 1 d . . .
O O 0.69863(15) 0.3018(4) 1.08239(18) 0.0412(11) Uani 1 1 d . . .
N1 N 0.59400(18) 0.2346(4) 1.0039(2) 0.0378(13) Uani 1 1 d . . .
N2 N 0.62663(19) 0.4668(4) 1.0052(2) 0.0350(13) Uani 1 1 d . . .
C1 C 0.5852(2) 0.2819(6) 1.0409(3) 0.0406(17) Uani 1 1 d . . .
C2 C 0.5996(2) 0.3896(6) 1.0642(3) 0.0438(17) Uani 1 1 d . . .
H2 H 0.5977 0.4062 1.0977 0.053 Uiso 1 1 calc R . .
C3 C 0.6162(2) 0.4761(6) 1.0459(3) 0.0415(17) Uani 1 1 d . . .
C4 C 0.5585(3) 0.2185(7) 1.0618(4) 0.058(2) Uani 1 1 d . . .
H4A H 0.5252 0.2274 1.0326 0.087 Uiso 1 1 calc R . .
H4B H 0.5664 0.2476 1.1006 0.087 Uiso 1 1 calc R . .
H4C H 0.5666 0.1394 1.0658 0.087 Uiso 1 1 calc R . .
C5 C 0.6222(3) 0.5886(6) 1.0755(3) 0.056(2) Uani 1 1 d . . .
H5A H 0.6547 0.6114 1.0963 0.084 Uiso 1 1 calc R . .
H5B H 0.6129 0.5829 1.1042 0.084 Uiso 1 1 calc R . .
H5C H 0.6028 0.644 1.0449 0.084 Uiso 1 1 calc R . .
C6 C 0.5720(2) 0.1303(6) 0.9746(3) 0.0410(17) Uani 1 1 d . . .
C7 C 0.5292(3) 0.1323(6) 0.9211(4) 0.054(2) Uani 1 1 d . . .
C8 C 0.5099(3) 0.0300(7) 0.8923(4) 0.065(2) Uani 1 1 d . . .
H8 H 0.4807 0.0295 0.8556 0.078 Uiso 1 1 calc R . .
C9 C 0.5326(3) -0.0690(7) 0.9162(4) 0.061(2) Uani 1 1 d . . .
H9 H 0.5188 -0.1372 0.8964 0.073 Uiso 1 1 calc R . .
C10 C 0.5747(3) -0.0683(6) 0.9682(4) 0.058(2) Uani 1 1 d . . .
H10 H 0.5903 -0.1371 0.9841 0.07 Uiso 1 1 calc R . .
C11 C 0.5961(3) 0.0295(6) 0.9992(3) 0.0459(18) Uani 1 1 d . . .
C12 C 0.5030(3) 0.2398(8) 0.8925(4) 0.076(3) Uani 1 1 d . . .
H12 H 0.5224 0.3035 0.918 0.091 Uiso 1 1 calc R . .
C13 C 0.4935(4) 0.2555(10) 0.8314(5) 0.108(4) Uani 1 1 d . . .
H13A H 0.4772 0.3261 0.8149 0.161 Uiso 1 1 calc R . .
H13B H 0.4742 0.1941 0.8057 0.161 Uiso 1 1 calc R . .
H13C H 0.5228 0.2566 0.8335 0.161 Uiso 1 1 calc R . .
C14 C 0.4564(4) 0.2416(12) 0.8890(6) 0.135(5) Uani 1 1 d . . .
H14A H 0.4624 0.233 0.9291 0.202 Uiso 1 1 calc R . .
H14B H 0.4367 0.1804 0.8636 0.202 Uiso 1 1 calc R . .
H14C H 0.4406 0.3126 0.872 0.202 Uiso 1 1 calc R . .
C15 C 0.6428(3) 0.0245(6) 1.0569(3) 0.056(2) Uani 1 1 d . . .
H15 H 0.6524 0.1025 1.0717 0.067 Uiso 1 1 calc R . .
C16 C 0.6416(4) -0.0411(8) 1.1053(4) 0.088(3) Uani 1 1 d . . .
H16A H 0.6726 -0.0418 1.142 0.133 Uiso 1 1 calc R . .
H16B H 0.6317 -0.1176 1.0916 0.133 Uiso 1 1 calc R . .
H16C H 0.6199 -0.0058 1.1132 0.133 Uiso 1 1 calc R . .
C17 C 0.6801(3) -0.0266(8) 1.0492(5) 0.086(3) Uani 1 1 d . . .
H17A H 0.7097 -0.0278 1.0878 0.129 Uiso 1 1 calc R . .
H17B H 0.683 0.018 1.0207 0.129 Uiso 1 1 calc R . .
H17C H 0.6712 -0.1028 1.0341 0.129 Uiso 1 1 calc R . .
C18 C 0.6328(2) 0.5638(5) 0.9784(3) 0.0380(17) Uani 1 1 d . . .
C19 C 0.5938(2) 0.6063(6) 0.9262(3) 0.0425(17) Uani 1 1 d . . .
C20 C 0.5994(3) 0.6985(6) 0.8999(3) 0.0490(18) Uani 1 1 d . . .
H20 H 0.5733 0.7287 0.8647 0.059 Uiso 1 1 calc R . .
C21 C 0.6421(3) 0.7478(6) 0.9238(4) 0.053(2) Uani 1 1 d . . .
H21 H 0.645 0.8129 0.9058 0.063 Uiso 1 1 calc R . .
C22 C 0.6803(3) 0.7031(6) 0.9732(3) 0.0463(18) Uani 1 1 d . . .
H22 H 0.7098 0.7353 0.9876 0.056 Uiso 1 1 calc R . .
C23 C 0.6772(3) 0.6111(6) 1.0030(3) 0.0417(17) Uani 1 1 d . . .
C24 C 0.5467(2) 0.5513(6) 0.8980(3) 0.0494(19) Uani 1 1 d . . .
H24 H 0.5521 0.4695 0.9053 0.059 Uiso 1 1 calc R . .
C25 C 0.5153(3) 0.5678(10) 0.8309(4) 0.088(3) Uani 1 1 d . . .
H25A H 0.4859 0.5294 0.8159 0.132 Uiso 1 1 calc R . .
H25B H 0.5302 0.5371 0.8115 0.132 Uiso 1 1 calc R . .
H25C H 0.5096 0.6474 0.8219 0.132 Uiso 1 1 calc R . .
C26 C 0.5202(3) 0.5894(8) 0.9261(4) 0.076(3) Uani 1 1 d . . .
H26A H 0.4904 0.5508 0.9067 0.114 Uiso 1 1 calc R . .
H26B H 0.515 0.6699 0.9206 0.114 Uiso 1 1 calc R . .
H26C H 0.5384 0.572 0.9688 0.114 Uiso 1 1 calc R . .
C27 C 0.7197(2) 0.5648(6) 1.0580(3) 0.0422(17) Uani 1 1 d . . .
H27 H 0.7094 0.5093 1.0763 0.051 Uiso 1 1 calc R . .
C28 C 0.7474(3) 0.6553(7) 1.1046(3) 0.063(2) Uani 1 1 d . . .
H28A H 0.7745 0.6219 1.1398 0.095 Uiso 1 1 calc R . .
H28B H 0.7278 0.6906 1.1163 0.095 Uiso 1 1 calc R . .
H28C H 0.7576 0.7114 1.0875 0.095 Uiso 1 1 calc R . .
C29 C 0.7513(3) 0.5046(7) 1.0429(3) 0.0521(19) Uani 1 1 d . . .
H29A H 0.7783 0.4749 1.0796 0.078 Uiso 1 1 calc R . .
H29B H 0.7615 0.5571 1.0243 0.078 Uiso 1 1 calc R . .
H29C H 0.7342 0.4434 1.0152 0.078 Uiso 1 1 calc R . .
C30 C 0.7370(2) 0.2389(5) 1.1129(3) 0.0349(15) Uani 1 1 d . . .
C31 C 0.7588(2) 0.2207(5) 1.1750(3) 0.0363(16) Uani 1 1 d . . .
C32 C 0.7962(2) 0.1470(6) 1.2027(3) 0.0381(16) Uani 1 1 d . . .
H32 H 0.8104 0.1337 1.2442 0.046 Uiso 1 1 calc R . .
C33 C 0.8140(2) 0.0917(6) 1.1735(3) 0.0373(16) Uani 1 1 d . . .
C34 C 0.7938(2) 0.1165(6) 1.1140(3) 0.0434(17) Uani 1 1 d . . .
H34 H 0.8056 0.0826 1.0928 0.052 Uiso 1 1 calc R . .
C35 C 0.7568(2) 0.1894(6) 1.0837(3) 0.0440(18) Uani 1 1 d . . .
H35 H 0.7445 0.2062 1.043 0.053 Uiso 1 1 calc R . .
C36 C 0.7412(2) 0.2765(5) 1.2109(3) 0.0389(17) Uani 1 1 d . . .
C37 C 0.7383(3) 0.4045(6) 1.2016(3) 0.0505(19) Uani 1 1 d . . .
H37A H 0.7689 0.4336 1.2145 0.076 Uiso 1 1 calc R . .
H37B H 0.7276 0.4393 1.2251 0.076 Uiso 1 1 calc R . .
H37C H 0.7165 0.4215 1.1592 0.076 Uiso 1 1 calc R . .
C38 C 0.7740(3) 0.2553(7) 1.2780(3) 0.052(2) Uani 1 1 d . . .
H38A H 0.8048 0.284 1.2915 0.078 Uiso 1 1 calc R . .
H38B H 0.7759 0.1752 1.2858 0.078 Uiso 1 1 calc R . .
H38C H 0.7622 0.2932 1.2996 0.078 Uiso 1 1 calc R . .
C39 C 0.6938(3) 0.2320(6) 1.1910(3) 0.0503(19) Uani 1 1 d . . .
H39A H 0.6724 0.2457 1.1481 0.075 Uiso 1 1 calc R . .
H39B H 0.6825 0.2698 1.2131 0.075 Uiso 1 1 calc R . .
H39C H 0.6959 0.1519 1.1987 0.075 Uiso 1 1 calc R . .
C40 C 0.8517(2) 0.0026(6) 1.2037(3) 0.0458(18) Uani 1 1 d . . .
C41 C 0.8735(3) -0.0037(7) 1.2711(3) 0.054(2) Uani 1 1 d . . .
H41A H 0.8974 -0.0616 1.2882 0.081 Uiso 1 1 calc R . .
H41B H 0.8496 -0.0218 1.279 0.081 Uiso 1 1 calc R . .
H41C H 0.8875 0.0682 1.2893 0.081 Uiso 1 1 calc R . .
C42 C 0.8295(3) -0.1109(7) 1.1768(4) 0.069(2) Uani 1 1 d . . .
H42A H 0.8531 -0.1693 1.1953 0.103 Uiso 1 1 calc R . .
H42B H 0.816 -0.1098 1.1337 0.103 Uiso 1 1 calc R . .
H42C H 0.8051 -0.126 1.1843 0.103 Uiso 1 1 calc R . .
C43 C 0.8900(3) 0.0245(9) 1.1921(4) 0.074(3) Uani 1 1 d . . .
H43A H 0.9138 -0.0333 1.2115 0.111 Uiso 1 1 calc R . .
H43B H 0.904 0.0975 1.2083 0.111 Uiso 1 1 calc R . .
H43C H 0.8768 0.0234 1.149 0.111 Uiso 1 1 calc R . .
C1S C 0.3958(3) 0.0387(7) 0.6925(3) 0.140(6) Uani 1 1 d G . .
C2S C 0.3700(3) 0.0413(10) 0.7182(5) 0.179(10) Uani 1 1 d G . .
H2S H 0.3485 0.0999 0.7088 0.215 Uiso 1 1 calc R . .
C3S C 0.3756(4) -0.0418(13) 0.7579(4) 0.251(18) Uani 1 1 d G . .
H3S H 0.3579 -0.0401 0.7755 0.301 Uiso 1 1 calc R . .
C4S C 0.4069(5) -0.1275(10) 0.7717(4) 0.217(14) Uani 1 1 d G . .
H4S H 0.4108 -0.1843 0.7988 0.261 Uiso 1 1 calc R . .
C5S C 0.4327(4) -0.1301(8) 0.7459(5) 0.168(8) Uani 1 1 d G . .
H5S H 0.4542 -0.1887 0.7554 0.202 Uiso 1 1 calc R . .
C6S C 0.4271(3) -0.0470(9) 0.7063(4) 0.117(5) Uani 1 1 d G . .
H6S H 0.4448 -0.0487 0.6887 0.14 Uiso 1 1 calc R . .
C7S C 0.3864(4) 0.1185(9) 0.6549(5) 0.188(9) Uani 1 1 d G . .
H7S1 H 0.4058 0.1112 0.6387 0.282 Uiso 0.5 1 calc PR . .
H7S2 H 0.3925 0.1902 0.6753 0.282 Uiso 0.5 1 calc PR . .
H7S3 H 0.3537 0.1144 0.6223 0.282 Uiso 0.5 1 calc PR . .
H7S4 H 0.3622 0.166 0.6522 0.282 Uiso 0.5 1 calc PR . .
H7S5 H 0.3755 0.087 0.6155 0.282 Uiso 0.5 1 calc PR . .
H7S6 H 0.4143 0.1628 0.6686 0.282 Uiso 0.5 1 calc PR . .
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 0 '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 0.006 '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
O Pb N2 83.32(18) . . ?
O Pb N1 88.97(18) . . ?
N2 Pb N1 82.34(19) . . ?
C30 O Pb 127.3(4) . . ?
C1 N1 C6 120.8(6) . . ?
C1 N1 Pb 123.4(5) . . ?
C6 N1 Pb 115.7(4) . . ?
C3 N2 C18 121.3(5) . . ?
C3 N2 Pb 121.4(4) . . ?
C18 N2 Pb 116.4(4) . . ?
N1 C1 C2 124.2(6) . . ?
N1 C1 C4 119.8(6) . . ?
C2 C1 C4 116.1(6) . . ?
C3 C2 C1 130.1(6) . . ?
C3 C2 H2 115 . . ?
C1 C2 H2 115 . . ?
N2 C3 C2 124.8(6) . . ?
N2 C3 C5 118.7(6) . . ?
C2 C3 C5 116.5(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.3(7) . . ?
C7 C6 N1 119.3(6) . . ?
C11 C6 N1 119.2(6) . . ?
C6 C7 C8 117.9(7) . . ?
C6 C7 C12 122.6(7) . . ?
C8 C7 C12 119.5(7) . . ?
C9 C8 C7 121.5(8) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 122.5(7) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 117.4(7) . . ?
C10 C11 C15 119.9(7) . . ?
C6 C11 C15 122.6(7) . . ?
C13 C12 C7 111.9(8) . . ?
C13 C12 C14 109.1(9) . . ?
C7 C12 C14 110.7(9) . . ?
C13 C12 H12 108.4 . . ?
C7 C12 H12 108.4 . . ?
C14 C12 H12 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 112.2(7) . . ?
C11 C15 C17 112.6(7) . . ?
C16 C15 C17 108.4(7) . . ?
C11 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.6(6) . . ?
C19 C18 N2 117.8(6) . . ?
C23 C18 N2 120.6(6) . . ?
C20 C19 C18 118.3(7) . . ?
C20 C19 C24 120.3(6) . . ?
C18 C19 C24 121.4(6) . . ?
C19 C20 C21 121.3(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.1(7) . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 116.9(7) . . ?
C22 C23 C27 120.8(7) . . ?
C18 C23 C27 122.4(6) . . ?
C25 C24 C19 114.2(7) . . ?
C25 C24 C26 107.9(7) . . ?
C19 C24 C26 112.9(6) . . ?
C25 C24 H24 107.2 . . ?
C19 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.7(5) . . ?
C23 C27 C28 112.0(6) . . ?
C29 C27 C28 109.3(6) . . ?
C23 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O C30 C31 121.1(5) . . ?
O C30 C35 120.8(6) . . ?
C31 C30 C35 118.1(6) . . ?
C32 C31 C30 117.9(6) . . ?
C32 C31 C36 120.5(6) . . ?
C30 C31 C36 121.6(6) . . ?
C33 C32 C31 124.4(6) . . ?
C33 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
C34 C33 C32 116.2(6) . . ?
C34 C33 C40 120.8(6) . . ?
C32 C33 C40 122.9(6) . . ?
C33 C34 C35 122.4(6) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 120.7(6) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C39 C36 C38 108.6(6) . . ?
C39 C36 C31 110.1(5) . . ?
C38 C36 C31 111.5(6) . . ?
C39 C36 C37 109.3(6) . . ?
C38 C36 C37 107.1(6) . . ?
C31 C36 C37 110.1(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C33 112.8(6) . . ?
C41 C40 C43 108.8(6) . . ?
C33 C40 C43 110.5(6) . . ?
C41 C40 C42 107.8(6) . . ?
C33 C40 C42 108.1(6) . . ?
C43 C40 C42 108.8(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7S C1S C2S 114.2 . . ?
C7S C1S C6S 125.8 . . ?
C2S C1S C6S 120 . . ?
C3S C2S C1S 120 . . ?
C3S C2S H2S 120 . . ?
C1S C2S H2S 120 . . ?
C4S C3S C2S 120 . . ?
C4S C3S H3S 120 . . ?
C2S C3S H3S 120 . . ?
C3S C4S C5S 120 . . ?
C3S C4S H4S 120 . . ?
C5S C4S H4S 120 . . ?
C6S C5S C4S 120 . . ?
C6S C5S H5S 120 . . ?
C4S C5S H5S 120 . . ?
C5S C6S C1S 120 . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C1S C7S H7S4 109.5 . . ?
H7S1 C7S H7S4 141.1 . . ?
H7S2 C7S H7S4 56.3 . . ?
H7S3 C7S H7S4 56.3 . . ?
C1S C7S H7S5 109.5 . . ?
H7S1 C7S H7S5 56.3 . . ?
H7S2 C7S H7S5 141.1 . . ?
H7S3 C7S H7S5 56.3 . . ?
H7S4 C7S H7S5 109.5 . . ?
C1S C7S H7S6 109.5 . . ?
H7S1 C7S H7S6 56.3 . . ?
H7S2 C7S H7S6 56.3 . . ?
H7S3 C7S H7S6 141.1 . . ?
H7S4 C7S H7S6 109.5 . . ?
H7S5 C7S H7S6 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
Pb O 2.182(4) . ?
Pb N2 2.270(5) . ?
Pb N1 2.288(5) . ?
O C30 1.345(8) . ?
N1 C1 1.313(8) . ?
N1 C6 1.453(9) . ?
N2 C3 1.322(8) . ?
N2 C18 1.445(8) . ?
C1 C2 1.404(10) . ?
C1 C4 1.517(10) . ?
C2 C3 1.398(10) . ?
C2 H2 0.95 . ?
C3 C5 1.521(10) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.386(10) . ?
C6 C11 1.412(10) . ?
C7 C8 1.410(11) . ?
C7 C12 1.522(11) . ?
C8 C9 1.374(11) . ?
C8 H8 0.95 . ?
C9 C10 1.358(11) . ?
C9 H9 0.95 . ?
C10 C11 1.394(10) . ?
C10 H10 0.95 . ?
C11 C15 1.506(10) . ?
C12 C13 1.490(14) . ?
C12 C14 1.559(15) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.531(12) . ?
C15 C17 1.537(12) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.404(9) . ?
C18 C23 1.414(10) . ?
C19 C20 1.379(10) . ?
C19 C24 1.520(10) . ?
C20 C21 1.380(11) . ?
C20 H20 0.95 . ?
C21 C22 1.368(10) . ?
C21 H21 0.95 . ?
C22 C23 1.400(10) . ?
C22 H22 0.95 . ?
C23 C27 1.507(10) . ?
C24 C25 1.519(11) . ?
C24 C26 1.533(11) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C29 1.532(10) . ?
C27 C28 1.532(10) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.415(9) . ?
C30 C35 1.416(9) . ?
C31 C32 1.398(9) . ?
C31 C36 1.540(9) . ?
C32 C33 1.397(9) . ?
C32 H32 0.95 . ?
C33 C34 1.375(9) . ?
C33 C40 1.531(10) . ?
C34 C35 1.387(9) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C39 1.513(10) . ?
C36 C38 1.531(9) . ?
C36 C37 1.553(10) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.528(9) . ?
C40 C43 1.536(10) . ?
C40 C42 1.538(11) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C1S C7S 1.2945 . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C2S C3S 1.39 . ?
C2S H2S 0.95 . ?
C3S C4S 1.39 . ?
C3S H3S 0.95 . ?
C4S C5S 1.39 . ?
C4S H4S 0.95 . ?
C5S C6S 1.39 . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?
C7S H7S4 0.98 . ?
C7S H7S5 0.98 . ?
C7S H7S6 0.98 . ?
