#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:45:54 +0100 (vie 25 de mar de 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005990.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_7005990
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         'C88 H128 Cl2 Li2 N4 O2 Pb2, 6(C6 D6)'
_chemical_formula_sum            'C124 H128 Cl2 D36 Li2 N4 O2 Pb2'
_chemical_formula_weight         2277.8
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_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             2006-07-26T09:52:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.340(1)
_cell_angle_beta                 102.769(1)
_cell_angle_gamma                105.893(1)
_cell_formula_units_Z            1
_cell_length_a                   12.2848(2)
_cell_length_b                   14.8940(4)
_cell_length_c                   17.3448(4)
_cell_measurement_reflns_used    47522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     2891.57(12)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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      0.383046E-1
_diffrn_orient_matrix_UB_12      0.638724E-1
_diffrn_orient_matrix_UB_13      0.397306E-1
_diffrn_orient_matrix_UB_21      0.789552E-1
_diffrn_orient_matrix_UB_22      -0.85409E-2
_diffrn_orient_matrix_UB_23      0.46033E-2
_diffrn_orient_matrix_UB_31      0.83847E-2
_diffrn_orient_matrix_UB_32      0.318157E-1
_diffrn_orient_matrix_UB_33      -0.458695E-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  0.0502
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40829
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.00
_exptl_absorpt_correction_T_max  0.7711
_exptl_absorpt_correction_T_min  0.572
_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    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0290P)²+5.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                10266
_reflns_number_total             11385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707984b.txt
_cod_data_source_block           (2)-jul1006
_cod_original_cell_volume        2891.57(11)
_cod_database_code               7005990
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.283093(13) 0.267014(10) 0.203905(8) 0.03041(6) Uani 1 1 d . . .
Li Li 0.0134(6) 0.0508(5) 0.0677(4) 0.0379(16) Uani 1 1 d . . .
Cl Cl 0.06572(9) 0.16387(7) 0.19286(6) 0.0377(2) Uani 1 1 d . . .
O O 0.1096(2) 0.05593(18) -0.00343(15) 0.0297(6) Uani 1 1 d . . .
N1 N 0.2608(3) 0.4111(2) 0.25876(19) 0.0298(7) Uani 1 1 d . . .
N2 N 0.3555(3) 0.2689(2) 0.33947(18) 0.0297(7) Uani 1 1 d . . .
C1 C 0.2761(3) 0.4489(3) 0.3373(2) 0.0322(9) Uani 1 1 d . . .
C2 C 0.3137(4) 0.4090(3) 0.4012(2) 0.0372(9) Uani 1 1 d . . .
H2 H 0.3112 0.4412 0.4525 0.045 Uiso 1 1 calc R . .
C3 C 0.3547(4) 0.3299(3) 0.4040(2) 0.0332(9) Uani 1 1 d . . .
C4 C 0.2559(4) 0.5439(3) 0.3615(3) 0.0416(10) Uani 1 1 d . . .
H4A H 0.2636 0.5792 0.319 0.062 Uiso 1 1 calc R . .
H4B H 0.3144 0.5818 0.4129 0.062 Uiso 1 1 calc R . .
H4C H 0.1765 0.5322 0.3685 0.062 Uiso 1 1 calc R . .
C5 C 0.4042(5) 0.3197(3) 0.4894(2) 0.0464(11) Uani 1 1 d . . .
H5A H 0.3391 0.2907 0.511 0.07 Uiso 1 1 calc R . .
H5B H 0.4512 0.3832 0.5247 0.07 Uiso 1 1 calc R . .
H5C H 0.454 0.2785 0.4876 0.07 Uiso 1 1 calc R . .
C6 C 0.2339(4) 0.4636(3) 0.1989(2) 0.0318(8) Uani 1 1 d . . .
C7 C 0.3261(4) 0.5105(3) 0.1684(3) 0.0399(10) Uani 1 1 d . . .
C8 C 0.2994(5) 0.5576(4) 0.1080(3) 0.0545(13) Uani 1 1 d . . .
H8 H 0.3599 0.5881 0.086 0.065 Uiso 1 1 calc R . .
C9 C 0.1876(5) 0.5614(4) 0.0789(3) 0.0602(15) Uani 1 1 d . . .
H9 H 0.1723 0.5957 0.0383 0.072 Uiso 1 1 calc R . .
C10 C 0.0976(5) 0.5154(3) 0.1084(3) 0.0496(12) Uani 1 1 d . . .
H10 H 0.0205 0.518 0.0875 0.059 Uiso 1 1 calc R . .
C11 C 0.1182(4) 0.4652(3) 0.1687(2) 0.0345(9) Uani 1 1 d . . .
C12 C 0.4516(4) 0.5122(4) 0.2025(3) 0.0514(12) Uani 1 1 d . . .
H12 H 0.4475 0.4515 0.2212 0.062 Uiso 1 1 calc R . .
C13 C 0.5216(6) 0.5153(6) 0.1406(5) 0.111(3) Uani 1 1 d . . .
H13A H 0.4793 0.4613 0.0932 0.166 Uiso 1 1 calc R . .
H13B H 0.5991 0.5105 0.1651 0.166 Uiso 1 1 calc R . .
H13C H 0.5316 0.5759 0.1236 0.166 Uiso 1 1 calc R . .
C14 C 0.5175(5) 0.5941(6) 0.2747(4) 0.092(2) Uani 1 1 d . . .
H14A H 0.5977 0.5924 0.2953 0.138 Uiso 1 1 calc R . .
H14B H 0.4771 0.5888 0.3174 0.138 Uiso 1 1 calc R . .
H14C H 0.5209 0.6548 0.2589 0.138 Uiso 1 1 calc R . .
C15 C 0.0167(4) 0.4169(3) 0.1999(3) 0.0406(10) Uani 1 1 d . . .
H15 H 0.0489 0.3901 0.2458 0.049 Uiso 1 1 calc R . .
C16 C -0.0404(5) 0.4893(4) 0.2329(4) 0.0688(17) Uani 1 1 d . . .
H16A H -0.1051 0.4562 0.253 0.103 Uiso 1 1 calc R . .
H16B H -0.0712 0.5177 0.1892 0.103 Uiso 1 1 calc R . .
H16C H 0.0188 0.5402 0.2775 0.103 Uiso 1 1 calc R . .
C17 C -0.0780(4) 0.3340(3) 0.1348(3) 0.0465(11) Uani 1 1 d . . .
H17A H -0.1411 0.3046 0.1579 0.07 Uiso 1 1 calc R . .
H17B H -0.0431 0.2858 0.116 0.07 Uiso 1 1 calc R . .
H17C H -0.1105 0.3584 0.0888 0.07 Uiso 1 1 calc R . .
C18 C 0.4098(3) 0.1956(3) 0.3475(2) 0.0312(8) Uani 1 1 d . . .
C19 C 0.3505(4) 0.1093(3) 0.3640(2) 0.0327(9) Uani 1 1 d . . .
C20 C 0.4042(4) 0.0375(3) 0.3643(3) 0.0419(10) Uani 1 1 d . . .
H20 H 0.3653 -0.0217 0.375 0.05 Uiso 1 1 calc R . .
C21 C 0.5123(4) 0.0513(3) 0.3492(3) 0.0496(12) Uani 1 1 d . . .
H21 H 0.5468 0.0014 0.3493 0.06 Uiso 1 1 calc R . .
C22 C 0.5704(4) 0.1363(3) 0.3342(3) 0.0456(11) Uani 1 1 d . . .
H22 H 0.645 0.1448 0.3241 0.055 Uiso 1 1 calc R . .
C23 C 0.5215(4) 0.2109(3) 0.3336(2) 0.0377(9) Uani 1 1 d . . .
C24 C 0.2323(4) 0.0899(3) 0.3823(3) 0.0372(9) Uani 1 1 d . . .
H24 H 0.2077 0.1485 0.3813 0.045 Uiso 1 1 calc R . .
C25 C 0.2396(5) 0.0688(4) 0.4668(3) 0.0555(13) Uani 1 1 d . . .
H25A H 0.162 0.0567 0.4767 0.083 Uiso 1 1 calc R . .
H25B H 0.2967 0.1242 0.5085 0.083 Uiso 1 1 calc R . .
H25C H 0.2649 0.0121 0.4691 0.083 Uiso 1 1 calc R . .
C26 C 0.1365(4) 0.0043(3) 0.3175(3) 0.0436(10) Uani 1 1 d . . .
H26A H 0.0612 -0.0064 0.3308 0.065 Uiso 1 1 calc R . .
H26B H 0.1598 -0.0536 0.3169 0.065 Uiso 1 1 calc R . .
H26C H 0.128 0.0188 0.2638 0.065 Uiso 1 1 calc R . .
C27 C 0.5900(4) 0.3067(4) 0.3204(3) 0.0495(11) Uani 1 1 d . . .
H27 H 0.5303 0.3344 0.2936 0.059 Uiso 1 1 calc R . .
C28 C 0.6667(7) 0.2977(5) 0.2643(4) 0.097(2) Uani 1 1 d . . .
H28A H 0.6187 0.2524 0.2126 0.146 Uiso 1 1 calc R . .
H28B H 0.7295 0.2741 0.2897 0.146 Uiso 1 1 calc R . .
H28C H 0.7017 0.3607 0.2543 0.146 Uiso 1 1 calc R . .
C29 C 0.6602(7) 0.3766(5) 0.3998(4) 0.106(3) Uani 1 1 d . . .
H29A H 0.6083 0.3821 0.4346 0.158 Uiso 1 1 calc R . .
H29B H 0.6954 0.4397 0.3899 0.158 Uiso 1 1 calc R . .
H29C H 0.7228 0.3539 0.4268 0.158 Uiso 1 1 calc R . .
C30 C 0.2197(3) 0.1116(3) 0.0060(2) 0.0285(8) Uani 1 1 d . . .
C31 C 0.2418(3) 0.1994(3) -0.0207(2) 0.0316(8) Uani 1 1 d . . .
C32 C 0.3591(4) 0.2567(3) -0.0065(3) 0.0406(10) Uani 1 1 d . . .
H32 H 0.3738 0.3159 -0.0227 0.049 Uiso 1 1 calc R . .
C33 C 0.4547(4) 0.2307(3) 0.0300(3) 0.0407(10) Uani 1 1 d . . .
C34 C 0.4317(3) 0.1460(3) 0.0544(2) 0.0369(9) Uani 1 1 d . . .
H34 H 0.4966 0.1281 0.08 0.044 Uiso 1 1 calc R . .
C35 C 0.3182(3) 0.0845(3) 0.0439(2) 0.0296(8) Uani 1 1 d . . .
C36 C 0.1419(3) 0.2299(3) -0.0673(2) 0.0338(9) Uani 1 1 d . . .
C37 C 0.1869(4) 0.3239(3) -0.0936(3) 0.0493(12) Uani 1 1 d . . .
H37A H 0.1196 0.34 -0.1229 0.074 Uiso 1 1 calc R . .
H37B H 0.2368 0.3156 -0.1293 0.074 Uiso 1 1 calc R . .
H37C H 0.2329 0.3759 -0.0453 0.074 Uiso 1 1 calc R . .
C38 C 0.0612(4) 0.2468(3) -0.0141(3) 0.0440(10) Uani 1 1 d . . .
H38A H -0.0019 0.2664 -0.0448 0.066 Uiso 1 1 calc R . .
H38B H 0.1074 0.2976 0.035 0.066 Uiso 1 1 calc R . .
H38C H 0.0266 0.1873 0.0015 0.066 Uiso 1 1 calc R . .
C39 C 0.0701(4) 0.1525(3) -0.1465(3) 0.0398(10) Uani 1 1 d . . .
H39A H 0.0065 0.1725 -0.1759 0.06 Uiso 1 1 calc R . .
H39B H 0.0363 0.0913 -0.133 0.06 Uiso 1 1 calc R . .
H39C H 0.122 0.1444 -0.1807 0.06 Uiso 1 1 calc R . .
C40 C 0.5800(4) 0.2915(4) 0.0381(4) 0.0602(14) Uani 1 1 d . . .
H40A H 0.5786 0.3489 0.0176 0.09 Uiso 0.5 1 calc PR . .
H40B H 0.6164 0.254 0.0063 0.09 Uiso 0.5 1 calc PR . .
H40C H 0.6258 0.3109 0.0954 0.09 Uiso 0.5 1 calc PR . .
H40D H 0.6353 0.2603 0.062 0.09 Uiso 0.5 1 calc PR . .
H40E H 0.5975 0.3552 0.0733 0.09 Uiso 0.5 1 calc PR . .
H40F H 0.5881 0.2983 -0.0158 0.09 Uiso 0.5 1 calc PR . .
C41 C 0.3029(3) -0.0117(3) 0.0686(2) 0.0334(9) Uani 1 1 d . . .
C42 C 0.2415(4) -0.0956(3) -0.0068(3) 0.0442(10) Uani 1 1 d . . .
H42A H 0.2322 -0.1566 0.0097 0.066 Uiso 1 1 calc R . .
H42B H 0.2894 -0.0915 -0.0452 0.066 Uiso 1 1 calc R . .
H42C H 0.1638 -0.0924 -0.0329 0.066 Uiso 1 1 calc R . .
C43 C 0.2335(4) -0.0201(3) 0.1323(3) 0.0422(10) Uani 1 1 d . . .
H43A H 0.2251 -0.0821 0.1467 0.063 Uiso 1 1 calc R . .
H43B H 0.1552 -0.0156 0.1097 0.063 Uiso 1 1 calc R . .
H43C H 0.2758 0.0321 0.1811 0.063 Uiso 1 1 calc R . .
C44 C 0.4212(4) -0.0250(3) 0.1076(3) 0.0421(10) Uani 1 1 d . . .
H44A H 0.4063 -0.0873 0.1221 0.063 Uiso 1 1 calc R . .
H44B H 0.4641 0.0265 0.1567 0.063 Uiso 1 1 calc R . .
H44C H 0.4685 -0.0227 0.0688 0.063 Uiso 1 1 calc R . .
C1S C 0.6832(3) 0.9359(3) 0.17455(18) 0.0643(14) Uiso 1 1 d G A 1
H1S H 0.6442 0.9217 0.1181 0.077 Uiso 1 1 calc R A 1
C2S C 0.7675(4) 1.0251(3) 0.2125(2) 0.0714(16) Uiso 1 1 d G A 1
H2S H 0.7862 1.0718 0.1819 0.086 Uiso 1 1 calc R A 1
C3S C 0.8246(3) 1.0459(2) 0.2950(2) 0.0830(19) Uiso 1 1 d G A 1
H3S H 0.8823 1.1069 0.321 0.1 Uiso 1 1 calc R A 1
C4S C 0.7973(4) 0.9776(3) 0.33970(18) 0.0828(19) Uiso 1 1 d G A 1
H4S H 0.8364 0.9918 0.3961 0.099 Uiso 1 1 calc R A 1
C5S C 0.7130(4) 0.8884(3) 0.3018(2) 0.0816(18) Uiso 1 1 d G A 1
H5S H 0.6943 0.8417 0.3323 0.098 Uiso 1 1 calc R A 1
C6S C 0.6559(3) 0.8676(2) 0.2192(2) 0.0781(17) Uiso 1 1 d G A 1
H6S H 0.5982 0.8066 0.1933 0.094 Uiso 1 1 calc R A 1
C7S C 0.4149(4) 0.8033(6) 0.3770(8) 0.048(3) Uiso 0.54(3) 1 d PG B 1
H7S H 0.4979 0.8198 0.3974 0.058 Uiso 0.54(3) 1 calc PR B 1
C8S C 0.3454(13) 0.8003(6) 0.4304(3) 0.049(3) Uiso 0.54(3) 1 d PG B 1
H8S H 0.381 0.8146 0.4874 0.059 Uiso 0.54(3) 1 calc PR B 1
C9S C 0.2238(12) 0.7762(7) 0.4005(9) 0.054(3) Uiso 0.54(3) 1 d PG B 1
H9S H 0.1763 0.7741 0.4371 0.065 Uiso 0.54(3) 1 calc PR B 1
C10S C 0.1717(4) 0.7553(6) 0.3172(10) 0.046(3) Uiso 0.54(3) 1 d PG B 1
H10S H 0.0886 0.7389 0.2967 0.055 Uiso 0.54(3) 1 calc PR B 1
C11S C 0.2412(13) 0.7584(6) 0.2637(4) 0.050(3) Uiso 0.54(3) 1 d PG B 1
H11S H 0.2056 0.7441 0.2068 0.06 Uiso 0.54(3) 1 calc PR B 1
C12S C 0.3628(12) 0.7824(7) 0.2936(7) 0.055(3) Uiso 0.54(3) 1 d PG B 1
H12S H 0.4102 0.7845 0.2571 0.066 Uiso 0.54(3) 1 calc PR B 1
C13S C 0.9682(10) 0.8027(7) 0.5006(6) 0.106(5) Uiso 0.509(9) 1 d PG C 1
H13S H 1.0035 0.8617 0.5407 0.127 Uiso 0.509(9) 1 calc PR C 1
C14S C 0.9321(10) 0.8033(7) 0.4189(7) 0.102(5) Uiso 0.509(9) 1 d PG C 1
H14S H 0.9426 0.8626 0.4032 0.122 Uiso 0.509(9) 1 calc PR C 1
C15S C 0.8805(10) 0.7170(8) 0.3602(5) 0.108(5) Uiso 0.509(9) 1 d PG C 1
H15S H 0.8558 0.7174 0.3044 0.13 Uiso 0.509(9) 1 calc PR C 1
C16S C 0.8650(10) 0.6303(7) 0.3833(7) 0.109(6) Uiso 0.509(9) 1 d PG C 1
H16S H 0.8297 0.5713 0.3431 0.131 Uiso 0.509(9) 1 calc PR C 1
C17S C 0.9011(11) 0.6297(7) 0.4649(8) 0.113(6) Uiso 0.509(9) 1 d PG C 1
H17S H 0.8905 0.5704 0.4807 0.135 Uiso 0.509(9) 1 calc PR C 1
C18S C 0.9527(11) 0.7160(9) 0.5236(5) 0.133(7) Uiso 0.509(9) 1 d PG C 1
H18S H 0.9774 0.7156 0.5794 0.16 Uiso 0.509(9) 1 calc PR C 1
C7T C 0.3807(13) 0.8090(7) 0.4265(5) 0.048(3) Uiso 0.46(3) 1 d PG B 2
H7T H 0.4392 0.8286 0.4774 0.058 Uiso 0.46(3) 1 calc PR B 2
C8T C 0.2625(17) 0.7900(8) 0.4240(8) 0.055(3) Uiso 0.46(3) 1 d PG B 2
H8T H 0.2403 0.7967 0.4732 0.066 Uiso 0.46(3) 1 calc PR B 2
C9T C 0.1768(6) 0.7613(7) 0.3496(13) 0.056(3) Uiso 0.46(3) 1 d PG B 2
H9T H 0.0961 0.7484 0.3479 0.067 Uiso 0.46(3) 1 calc PR B 2
C10T C 0.2093(12) 0.7515(6) 0.2776(8) 0.045(3) Uiso 0.46(3) 1 d PG B 2
H10T H 0.1507 0.7319 0.2267 0.054 Uiso 0.46(3) 1 calc PR B 2
C11T C 0.3274(16) 0.7705(8) 0.2801(5) 0.052(3) Uiso 0.46(3) 1 d PG B 2
H11T H 0.3496 0.7638 0.2309 0.062 Uiso 0.46(3) 1 calc PR B 2
C12T C 0.4131(6) 0.7992(7) 0.3545(10) 0.053(4) Uiso 0.46(3) 1 d PG B 2
H12T H 0.4939 0.8121 0.3562 0.063 Uiso 0.46(3) 1 calc PR B 2
C13T C 0.9061(10) 0.7229(7) 0.4556(7) 0.109(6) Uiso 0.491(9) 1 d PG C 2
H13T H 0.8796 0.764 0.4249 0.13 Uiso 0.491(9) 1 calc PR C 2
C14T C 0.9094(10) 0.6352(8) 0.4160(5) 0.086(4) Uiso 0.491(9) 1 d PG C 2
H14T H 0.8852 0.6163 0.3582 0.104 Uiso 0.491(9) 1 calc PR C 2
C15T C 0.9482(10) 0.5750(7) 0.4609(7) 0.115(6) Uiso 0.491(9) 1 d PG C 2
H15T H 0.9504 0.5151 0.4338 0.138 Uiso 0.491(9) 1 calc PR C 2
C16T C 0.9836(10) 0.6026(8) 0.5454(7) 0.112(6) Uiso 0.491(9) 1 d PG C 2
H16T H 1.0101 0.5615 0.5761 0.134 Uiso 0.491(9) 1 calc PR C 2
C17T C 0.9803(10) 0.6904(9) 0.5851(5) 0.113(6) Uiso 0.491(9) 1 d PG C 2
H17T H 1.0045 0.7092 0.6428 0.136 Uiso 0.491(9) 1 calc PR C 2
C18T C 0.9415(10) 0.7505(7) 0.5402(7) 0.097(5) Uiso 0.491(9) 1 d PG C 2
H18T H 0.9392 0.8105 0.5672 0.116 Uiso 0.491(9) 1 calc PR C 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
N2 Pb N1 82.86(11) . . ?
N2 Pb Cl 94.33(8) . . ?
N1 Pb Cl 94.14(8) . . ?
O Li O 96.8(3) 2 . ?
O Li Cl 140.1(4) 2 . ?
O Li Cl 123.2(3) . . ?
Li Cl Pb 102.19(17) . . ?
C30 O Li 145.3(3) . 2 ?
C30 O Li 131.0(3) . . ?
Li O Li 83.2(3) 2 . ?
C1 N1 C6 120.2(3) . . ?
C1 N1 Pb 127.0(3) . . ?
C6 N1 Pb 112.7(2) . . ?
C3 N2 C18 121.6(3) . . ?
C3 N2 Pb 127.3(3) . . ?
C18 N2 Pb 111.0(2) . . ?
N1 C1 C2 125.1(4) . . ?
N1 C1 C4 119.4(3) . . ?
C2 C1 C4 115.5(4) . . ?
C1 C2 C3 131.9(4) . . ?
C1 C2 H2 114.1 . . ?
C3 C2 H2 114.1 . . ?
N2 C3 C2 125.0(4) . . ?
N2 C3 C5 120.5(4) . . ?
C2 C3 C5 114.5(3) . . ?
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 . . ?
C11 C6 C7 120.9(4) . . ?
C11 C6 N1 121.1(4) . . ?
C7 C6 N1 117.9(4) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C12 120.6(4) . . ?
C6 C7 C12 121.4(4) . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.0(4) . . ?
C10 C11 C15 119.0(4) . . ?
C6 C11 C15 123.0(4) . . ?
C14 C12 C13 108.9(5) . . ?
C14 C12 C7 111.9(4) . . ?
C13 C12 C7 113.6(5) . . ?
C14 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C7 C12 H12 107.4 . . ?
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 C17 112.4(4) . . ?
C11 C15 C16 111.4(4) . . ?
C17 C15 C16 109.2(4) . . ?
C11 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
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 121.1(4) . . ?
C19 C18 N2 120.9(4) . . ?
C23 C18 N2 117.9(4) . . ?
C18 C19 C20 118.0(4) . . ?
C18 C19 C24 123.5(4) . . ?
C20 C19 C24 118.4(4) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 C27 120.2(4) . . ?
C18 C23 C27 121.6(4) . . ?
C19 C24 C25 111.5(4) . . ?
C19 C24 C26 111.3(3) . . ?
C25 C24 C26 108.9(4) . . ?
C19 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
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 . . ?
C29 C27 C28 111.0(5) . . ?
C29 C27 C23 111.2(4) . . ?
C28 C27 C23 114.0(5) . . ?
C29 C27 H27 106.8 . . ?
C28 C27 H27 106.8 . . ?
C23 C27 H27 106.8 . . ?
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 120.9(3) . . ?
O C30 C35 120.3(3) . . ?
C31 C30 C35 118.8(3) . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 C36 119.3(4) . . ?
C30 C31 C36 122.2(3) . . ?
C33 C32 C31 122.8(4) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C32 117.8(4) . . ?
C34 C33 C40 121.4(4) . . ?
C32 C33 C40 120.8(4) . . ?
C33 C34 C35 123.7(4) . . ?
C33 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C34 C35 C30 118.4(4) . . ?
C34 C35 C41 119.2(3) . . ?
C30 C35 C41 122.3(3) . . ?
C31 C36 C38 110.7(3) . . ?
C31 C36 C37 113.0(3) . . ?
C38 C36 C37 106.7(4) . . ?
C31 C36 C39 109.9(3) . . ?
C38 C36 C39 110.4(3) . . ?
C37 C36 C39 106.0(3) . . ?
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 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C40 H40D 109.5 . . ?
H40A C40 H40D 141.1 . . ?
H40B C40 H40D 56.3 . . ?
H40C C40 H40D 56.3 . . ?
C33 C40 H40E 109.5 . . ?
H40A C40 H40E 56.3 . . ?
H40B C40 H40E 141.1 . . ?
H40C C40 H40E 56.3 . . ?
H40D C40 H40E 109.5 . . ?
C33 C40 H40F 109.5 . . ?
H40A C40 H40F 56.3 . . ?
H40B C40 H40F 56.3 . . ?
H40C C40 H40F 141.1 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C42 C41 C35 110.1(3) . . ?
C42 C41 C43 110.5(4) . . ?
C35 C41 C43 111.5(3) . . ?
C42 C41 C44 105.9(3) . . ?
C35 C41 C44 113.0(3) . . ?
C43 C41 C44 105.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2S C1S C6S 120 . . ?
C2S C1S H1S 120 . . ?
C6S C1S H1S 120 . . ?
C3S C2S C1S 120 . . ?
C3S C2S H2S 120 . . ?
C1S C2S H2S 120 . . ?
C2S C3S C4S 120 . . ?
C2S C3S H3S 120 . . ?
C4S C3S H3S 120 . . ?
C5S C4S C3S 120 . . ?
C5S C4S H4S 120 . . ?
C3S C4S H4S 120 . . ?
C4S C5S C6S 120 . . ?
C4S C5S H5S 120 . . ?
C6S C5S H5S 120 . . ?
C5S C6S C1S 120 . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
C8S C7S C12S 120 . . ?
C8S C7S H7S 120 . . ?
C12S C7S H7S 120 . . ?
C7S C8S C9S 120 . . ?
C7S C8S H8S 120 . . ?
C9S C8S H8S 120 . . ?
C10S C9S C8S 120 . . ?
C10S C9S H9S 120 . . ?
C8S C9S H9S 120 . . ?
C11S C10S C9S 120 . . ?
C11S C10S H10S 120 . . ?
C9S C10S H10S 120 . . ?
C10S C11S C12S 120 . . ?
C10S C11S H11S 120 . . ?
C12S C11S H11S 120 . . ?
C11S C12S C7S 120 . . ?
C11S C12S H12S 120 . . ?
C7S C12S H12S 120 . . ?
C14S C13S C18S 120 . . ?
C14S C13S H13S 120 . . ?
C18S C13S H13S 120 . . ?
C15S C14S C13S 120 . . ?
C15S C14S H14S 120 . . ?
C13S C14S H14S 120 . . ?
C16S C15S C14S 120 . . ?
C16S C15S H15S 120 . . ?
C14S C15S H15S 120 . . ?
C15S C16S C17S 120 . . ?
C15S C16S H16S 120 . . ?
C17S C16S H16S 120 . . ?
C16S C17S C18S 120 . . ?
C16S C17S H17S 120 . . ?
C18S C17S H17S 120 . . ?
C17S C18S C13S 120 . . ?
C17S C18S H18S 120 . . ?
C13S C18S H18S 120 . . ?
C8T C7T C12T 120 . . ?
C8T C7T H7T 120 . . ?
C12T C7T H7T 120 . . ?
C9T C8T C7T 120 . . ?
C9T C8T H8T 120 . . ?
C7T C8T H8T 120 . . ?
C8T C9T C10T 120 . . ?
C8T C9T H9T 120 . . ?
C10T C9T H9T 120 . . ?
C11T C10T C9T 120 . . ?
C11T C10T H10T 120 . . ?
C9T C10T H10T 120 . . ?
C10T C11T C12T 120 . . ?
C10T C11T H11T 120 . . ?
C12T C11T H11T 120 . . ?
C11T C12T C7T 120 . . ?
C11T C12T H12T 120 . . ?
C7T C12T H12T 120 . . ?
C14T C13T C18T 120 . . ?
C14T C13T H13T 120 . . ?
C18T C13T H13T 120 . . ?
C15T C14T C13T 120 . . ?
C15T C14T H14T 120 . . ?
C13T C14T H14T 120 . . ?
C14T C15T C16T 120 . . ?
C14T C15T H15T 120 . . ?
C16T C15T H15T 120 . . ?
C17T C16T C15T 120 . . ?
C17T C16T H16T 120 . . ?
C15T C16T H16T 120 . . ?
C16T C17T C18T 120 . . ?
C16T C17T H17T 120 . . ?
C18T C17T H17T 120 . . ?
C17T C18T C13T 120 . . ?
C17T C18T H18T 120 . . ?
C13T C18T H18T 120 . . ?
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 N2 2.315(3) . ?
Pb N1 2.315(3) . ?
Pb Cl 2.6381(10) . ?
Li O 1.849(7) 2 ?
Li O 1.885(7) . ?
Li Cl 2.358(7) . ?
O C30 1.337(4) . ?
O Li 1.849(7) 2 ?
N1 C1 1.338(5) . ?
N1 C6 1.432(5) . ?
N2 C3 1.325(5) . ?
N2 C18 1.438(5) . ?
C1 C2 1.389(5) . ?
C1 C4 1.512(5) . ?
C2 C3 1.406(6) . ?
C2 H2 0.95 . ?
C3 C5 1.522(5) . ?
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 C11 1.410(6) . ?
C6 C7 1.415(6) . ?
C7 C8 1.382(6) . ?
C7 C12 1.516(7) . ?
C8 C9 1.375(8) . ?
C8 H8 0.95 . ?
C9 C10 1.380(7) . ?
C9 H9 0.95 . ?
C10 C11 1.400(6) . ?
C10 H10 0.95 . ?
C11 C15 1.516(6) . ?
C12 C14 1.492(8) . ?
C12 C13 1.515(8) . ?
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 C17 1.527(6) . ?
C15 C16 1.541(6) . ?
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 1.401(6) . ?
C18 C23 1.409(6) . ?
C19 C20 1.402(6) . ?
C19 C24 1.516(6) . ?
C20 C21 1.377(7) . ?
C20 H20 0.95 . ?
C21 C22 1.369(7) . ?
C21 H21 0.95 . ?
C22 C23 1.401(6) . ?
C22 H22 0.95 . ?
C23 C27 1.526(6) . ?
C24 C25 1.537(6) . ?
C24 C26 1.550(6) . ?
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 1.498(8) . ?
C27 C28 1.511(8) . ?
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 1.434(5) . ?
C30 C35 1.434(5) . ?
C31 C32 1.403(6) . ?
C31 C36 1.534(5) . ?
C32 C33 1.390(6) . ?
C32 H32 0.95 . ?
C33 C34 1.372(6) . ?
C33 C40 1.520(6) . ?
C34 C35 1.396(5) . ?
C34 H34 0.95 . ?
C35 C41 1.537(6) . ?
C36 C38 1.537(6) . ?
C36 C37 1.539(6) . ?
C36 C39 1.546(6) . ?
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 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C40 H40D 0.98 . ?
C40 H40E 0.98 . ?
C40 H40F 0.98 . ?
C41 C42 1.536(6) . ?
C41 C43 1.538(6) . ?
C41 C44 1.541(6) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C1S C2S 1.39 . ?
C1S C6S 1.39 . ?
C1S H1S 0.95 . ?
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 C8S 1.39 . ?
C7S C12S 1.39 . ?
C7S H7S 0.95 . ?
C8S C9S 1.39 . ?
C8S H8S 0.95 . ?
C9S C10S 1.39 . ?
C9S H9S 0.95 . ?
C10S C11S 1.39 . ?
C10S H10S 0.95 . ?
C11S C12S 1.39 . ?
C11S H11S 0.95 . ?
C12S H12S 0.95 . ?
C13S C14S 1.39 . ?
C13S C18S 1.39 . ?
C13S H13S 0.95 . ?
C14S C15S 1.39 . ?
C14S H14S 0.95 . ?
C15S C16S 1.39 . ?
C15S H15S 0.95 . ?
C16S C17S 1.39 . ?
C16S H16S 0.95 . ?
C17S C18S 1.39 . ?
C17S H17S 0.95 . ?
C18S H18S 0.95 . ?
C7T C8T 1.39 . ?
C7T C12T 1.39 . ?
C7T H7T 0.95 . ?
C8T C9T 1.39 . ?
C8T H8T 0.95 . ?
C9T C10T 1.39 . ?
C9T H9T 0.95 . ?
C10T C11T 1.39 . ?
C10T H10T 0.95 . ?
C11T C12T 1.39 . ?
C11T H11T 0.95 . ?
C12T H12T 0.95 . ?
C13T C14T 1.39 . ?
C13T C18T 1.39 . ?
C13T H13T 0.95 . ?
C14T C15T 1.39 . ?
C14T H14T 0.95 . ?
C15T C16T 1.39 . ?
C15T H15T 0.95 . ?
C16T C17T 1.39 . ?
C16T H16T 0.95 . ?
C17T C18T 1.39 . ?
C17T H17T 0.95 . ?
C18T H18T 0.95 . ?
