#------------------------------------------------------------------------------
#$Date: 2021-12-18 00:53:37 +0200 (Sat, 18 Dec 2021) $
#$Revision: 271504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129404.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_7129404
loop_
_publ_author_name
'Sun, Xiaofei'
'Singh, Akhil Kumar'
'Yadav, Ravi'
'Jin, Da'
'Haimerl, Maria'
'Scheer, Manfred'
'Roesky, Peter W.'
_publ_section_title
;
 Triple-decker complexes incorporating three distinct deck architectures
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06182H
_journal_year                    2022
_chemical_formula_moiety         'C84 H126 Fe2 Li4 O2 P10 Pb2 Si4, 3(C6 H6)'
_chemical_formula_sum            'C102 H144 Fe2 Li4 O2 P10 Pb2 Si4'
_chemical_formula_weight         2378.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.390(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2638(11)
_cell_length_b                   13.1463(6)
_cell_length_c                   30.0306(11)
_cell_measurement_reflns_used    26295
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.04
_cell_measurement_theta_min      2.70
_cell_volume                     11239.0(8)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            Dectris
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
 1778 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  GaJET
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70727
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.508
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    6.727
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0533
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         14.238
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              38
_reflns_limit_h_min              -35
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              39
_reflns_limit_l_min              -27
_reflns_number_gt                7946
_reflns_number_total             13492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06182h2.cif
_cod_data_source_block           xf-122-neu
_cod_database_code               7129404
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.824
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.56232(2) 0.50555(2) 0.29147(2) 0.02560(4) Uani 1 1 d . . . . .
Fe Fe 0.61503(2) 0.08740(4) 0.33784(2) 0.02389(11) Uani 1 1 d . . . . .
P1 P 0.64499(3) 0.22708(6) 0.30991(3) 0.0289(2) Uani 1 1 d . . . . .
P2 P 0.65359(3) 0.21505(7) 0.38430(3) 0.0334(2) Uani 1 1 d . . . . .
P3 P 0.58297(3) 0.18191(7) 0.38906(3) 0.0329(2) Uani 1 1 d . . . . .
P4 P 0.54672(3) 0.17535(6) 0.31705(3) 0.02683(19) Uani 1 1 d . . . . .
P5 P 0.57565(3) 0.29398(6) 0.28112(3) 0.02592(19) Uani 1 1 d . . . . .
Si1 Si 0.50935(3) 0.48293(7) 0.39010(3) 0.0259(2) Uani 1 1 d . . . . .
Si2 Si 0.68424(3) 0.52751(7) 0.28759(3) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.41803(8) 0.15336(18) 0.33158(8) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.56462(10) 0.5038(3) 0.37006(9) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.60756(11) 0.5341(2) 0.39397(10) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.64841(11) 0.5424(2) 0.37106(11) 0.0226(7) Uani 1 1 d . . . . .
C4 C 0.64222(10) 0.5210(2) 0.32559(10) 0.0241(7) Uani 1 1 d . . . . .
C5 C 0.47545(13) 0.3841(3) 0.35100(13) 0.0353(9) Uani 1 1 d . . . . .
H5A H 0.467119 0.410579 0.319657 0.053 Uiso 1 1 calc R U . . .
H5B H 0.446750 0.367148 0.360946 0.053 Uiso 1 1 calc R U . . .
H5C H 0.494754 0.322863 0.351952 0.053 Uiso 1 1 calc R U . . .
C6 C 0.51913(13) 0.4290(3) 0.44919(12) 0.0386(9) Uani 1 1 d . . . . .
H6A H 0.538744 0.368000 0.451408 0.058 Uiso 1 1 calc R U . . .
H6B H 0.488816 0.411202 0.455697 0.058 Uiso 1 1 calc R U . . .
H6C H 0.534945 0.479709 0.471418 0.058 Uiso 1 1 calc R U . . .
C7 C 0.47056(12) 0.6008(3) 0.38504(11) 0.0292(8) Uani 1 1 d . . . . .
C8 C 0.46380(16) 0.6480(3) 0.33734(14) 0.0524(12) Uani 1 1 d . . . . .
H8A H 0.494250 0.670382 0.332577 0.079 Uiso 1 1 calc R U . . .
H8B H 0.442604 0.706519 0.334803 0.079 Uiso 1 1 calc R U . . .
H8C H 0.450202 0.597294 0.314118 0.079 Uiso 1 1 calc R U . . .
C9 C 0.42252(14) 0.5702(3) 0.39238(17) 0.0590(12) Uani 1 1 d . . . . .
H9A H 0.408250 0.519597 0.369363 0.089 Uiso 1 1 calc R U . . .
H9B H 0.402234 0.630272 0.389452 0.089 Uiso 1 1 calc R U . . .
H9C H 0.426242 0.540963 0.423036 0.089 Uiso 1 1 calc R U . . .
C10 C 0.49139(16) 0.6813(3) 0.42025(14) 0.0558(12) Uani 1 1 d . . . . .
H10A H 0.495989 0.652573 0.451073 0.084 Uiso 1 1 calc R U . . .
H10B H 0.469925 0.739471 0.417223 0.084 Uiso 1 1 calc R U . . .
H10C H 0.521688 0.703894 0.415141 0.084 Uiso 1 1 calc R U . . .
C11 C 0.61848(12) 0.5581(3) 0.44453(11) 0.0277(8) Uani 1 1 d . . . . .
C12 C 0.63641(13) 0.4839(3) 0.47673(11) 0.0410(10) Uani 1 1 d . . . . .
H12 H 0.641767 0.417219 0.466829 0.049 Uiso 1 1 calc R U . . .
C13 C 0.64663(14) 0.5057(5) 0.52317(12) 0.0565(11) Uani 1 1 d . . . . .
H13 H 0.658720 0.454339 0.544955 0.068 Uiso 1 1 calc R U . . .
C14 C 0.63908(16) 0.6026(4) 0.53743(15) 0.0603(14) Uani 1 1 d . . . . .
H14 H 0.646001 0.618071 0.569187 0.072 Uiso 1 1 calc R U . . .
C15 C 0.62158(16) 0.6771(4) 0.50591(15) 0.0557(12) Uani 1 1 d . . . . .
H15 H 0.616252 0.743614 0.516007 0.067 Uiso 1 1 calc R U . . .
C16 C 0.61174(13) 0.6556(3) 0.45970(12) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.600295 0.707831 0.438119 0.045 Uiso 1 1 calc R U . . .
C17 C 0.69436(12) 0.5749(3) 0.40125(11) 0.0266(7) Uani 1 1 d . . . . .
C18 C 0.72802(11) 0.5038(4) 0.42083(11) 0.0390(8) Uani 1 1 d . . . . .
H18 H 0.722016 0.433602 0.414632 0.047 Uiso 1 1 calc R U . . .
C19 C 0.77009(14) 0.5332(4) 0.44917(14) 0.0515(12) Uani 1 1 d . . . . .
H19 H 0.792734 0.483401 0.462340 0.062 Uiso 1 1 calc R U . . .
C20 C 0.77918(15) 0.6344(4) 0.45831(13) 0.0499(11) Uani 1 1 d . . . . .
H20 H 0.808182 0.654752 0.477721 0.060 Uiso 1 1 calc R U . . .
C21 C 0.74647(15) 0.7062(3) 0.43947(13) 0.0480(11) Uani 1 1 d . . . . .
H21 H 0.752699 0.776238 0.445953 0.058 Uiso 1 1 calc R U . . .
C22 C 0.70409(13) 0.6765(3) 0.41081(12) 0.0373(9) Uani 1 1 d . . . . .
H22 H 0.681603 0.726562 0.397666 0.045 Uiso 1 1 calc R U . . .
C23 C 0.65829(15) 0.4525(3) 0.23490(12) 0.0424(10) Uani 1 1 d . . . . .
H23A H 0.629415 0.485688 0.218134 0.064 Uiso 1 1 calc R U . . .
H23B H 0.651007 0.383588 0.243578 0.064 Uiso 1 1 calc R U . . .
H23C H 0.680835 0.449015 0.215382 0.064 Uiso 1 1 calc R U . . .
C24 C 0.74258(13) 0.4692(3) 0.31319(13) 0.0493(11) Uani 1 1 d . . . . .
H24A H 0.762641 0.473310 0.291258 0.074 Uiso 1 1 calc R U . . .
H24B H 0.738264 0.397679 0.320537 0.074 Uiso 1 1 calc R U . . .
H24C H 0.757460 0.505836 0.341206 0.074 Uiso 1 1 calc R U . . .
C25 C 0.69141(12) 0.6645(3) 0.26895(11) 0.0303(8) Uani 1 1 d . . . . .
C26 C 0.70118(17) 0.6658(3) 0.22092(14) 0.0553(12) Uani 1 1 d . . . . .
H26A H 0.729141 0.624853 0.220849 0.083 Uiso 1 1 calc R U . . .
H26B H 0.706502 0.736008 0.212349 0.083 Uiso 1 1 calc R U . . .
H26C H 0.674144 0.637464 0.198887 0.083 Uiso 1 1 calc R U . . .
C27 C 0.73232(16) 0.7161(3) 0.30142(15) 0.0605(13) Uani 1 1 d . . . . .
H27A H 0.726876 0.716187 0.332416 0.091 Uiso 1 1 calc R U . . .
H27B H 0.735118 0.786288 0.291415 0.091 Uiso 1 1 calc R U . . .
H27C H 0.761385 0.679063 0.301401 0.091 Uiso 1 1 calc R U . . .
C28 C 0.64638(14) 0.7236(3) 0.26689(16) 0.0528(11) Uani 1 1 d . . . . .
H28A H 0.619922 0.687351 0.247351 0.079 Uiso 1 1 calc R U . . .
H28B H 0.649101 0.791399 0.254189 0.079 Uiso 1 1 calc R U . . .
H28C H 0.641060 0.730186 0.297802 0.079 Uiso 1 1 calc R U . . .
C29 C 0.63411(13) -0.0470(2) 0.37471(11) 0.0297(8) Uani 1 1 d . . . . .
C30 C 0.67013(11) -0.0210(2) 0.35198(12) 0.0326(8) Uani 1 1 d . . . . .
C31 C 0.64997(11) -0.0174(2) 0.30428(11) 0.0294(8) Uani 1 1 d . . . . .
C32 C 0.60184(12) -0.0417(2) 0.29701(11) 0.0264(7) Uani 1 1 d . . . . .
C33 C 0.59166(13) -0.0609(2) 0.34075(11) 0.0288(8) Uani 1 1 d . . . . .
C34 C 0.54556(14) -0.0946(3) 0.34825(14) 0.0439(10) Uani 1 1 d . . . . .
H34A H 0.542861 -0.073947 0.378897 0.066 Uiso 1 1 calc R U . . .
H34B H 0.543207 -0.168776 0.345562 0.066 Uiso 1 1 calc R U . . .
H34C H 0.520205 -0.063215 0.325241 0.066 Uiso 1 1 calc R U . . .
C35 C 0.56760(14) -0.0532(3) 0.25103(12) 0.0433(10) Uani 1 1 d . . . . .
H35A H 0.536855 -0.026471 0.252937 0.065 Uiso 1 1 calc R U . . .
H35B H 0.564595 -0.125324 0.242593 0.065 Uiso 1 1 calc R U . . .
H35C H 0.579202 -0.015284 0.227790 0.065 Uiso 1 1 calc R U . . .
C36 C 0.67618(13) 0.0031(3) 0.26789(13) 0.0503(9) Uani 1 1 d . . . . .
H36A H 0.653793 0.018017 0.238931 0.075 Uiso 1 1 calc R U . . .
H36B H 0.694805 -0.056892 0.264092 0.075 Uiso 1 1 calc R U . . .
H36C H 0.697104 0.061483 0.276848 0.075 Uiso 1 1 calc R U . . .
C37 C 0.72118(12) -0.0045(4) 0.37434(15) 0.0554(11) Uani 1 1 d . . . . .
H37A H 0.733640 0.050631 0.358651 0.083 Uiso 1 1 calc R U . . .
H37B H 0.738777 -0.067149 0.372368 0.083 Uiso 1 1 calc R U . . .
H37C H 0.724370 0.013647 0.406564 0.083 Uiso 1 1 calc R U . . .
C38 C 0.64078(15) -0.0621(3) 0.42519(12) 0.0450(10) Uani 1 1 d . . . . .
H38A H 0.661396 -0.008722 0.441551 0.067 Uiso 1 1 calc R U . . .
H38B H 0.655067 -0.128811 0.433785 0.067 Uiso 1 1 calc R U . . .
H38C H 0.610254 -0.058690 0.433308 0.067 Uiso 1 1 calc R U . . .
C39 C 0.43620(17) 0.0949(4) 0.37292(14) 0.0586(12) Uani 1 1 d . . . . .
H39A H 0.467657 0.120054 0.388742 0.070 Uiso 1 1 calc R U . . .
H39B H 0.438847 0.022116 0.365400 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4027(2) 0.1081(5) 0.40211(18) 0.093(2) Uani 1 1 d . . . . .
H40A H 0.398334 0.043288 0.417391 0.112 Uiso 1 1 calc R U . . .
H40B H 0.414133 0.160291 0.425834 0.112 Uiso 1 1 calc R U . . .
C41 C 0.36024(19) 0.1393(6) 0.37255(17) 0.098(2) Uani 1 1 d . . . . .
H41A H 0.343242 0.186640 0.388666 0.118 Uiso 1 1 calc R U . . .
H41B H 0.339892 0.079677 0.362231 0.118 Uiso 1 1 calc R U . . .
C42 C 0.37194(13) 0.1904(3) 0.33304(13) 0.0431(10) Uani 1 1 d . . . . .
H42A H 0.348751 0.173020 0.304453 0.052 Uiso 1 1 calc R U . . .
H42B H 0.372368 0.265171 0.337078 0.052 Uiso 1 1 calc R U . . .
Li1 Li 0.6150(2) 0.3806(4) 0.35963(19) 0.0317(13) Uani 1 1 d . . . . .
Li2 Li 0.4575(2) 0.2149(5) 0.2983(2) 0.0387(15) Uani 1 1 d . . . . .
C43 C 0.63941(16) 0.1922(3) 0.52179(15) 0.0540(12) Uani 1 1 d . . . . .
H43 H 0.616169 0.176103 0.494973 0.065 Uiso 1 1 calc R U . . .
C44 C 0.68082(17) 0.2340(4) 0.51815(15) 0.0575(12) Uani 1 1 d . . . . .
H44 H 0.686484 0.246957 0.488777 0.069 Uiso 1 1 calc R U . . .
C45 C 0.71472(16) 0.2576(3) 0.55698(15) 0.0553(12) Uani 1 1 d . . . . .
H45 H 0.743622 0.286748 0.554197 0.066 Uiso 1 1 calc R U . . .
C46 C 0.70697(16) 0.2392(3) 0.59946(14) 0.0507(11) Uani 1 1 d . . . . .
H46 H 0.730167 0.256128 0.626185 0.061 Uiso 1 1 calc R U . . .
C47 C 0.66524(17) 0.1959(3) 0.60299(14) 0.0516(11) Uani 1 1 d . . . . .
H47 H 0.659828 0.181349 0.632325 0.062 Uiso 1 1 calc R U . . .
C48 C 0.63108(16) 0.1734(3) 0.56412(16) 0.0552(11) Uani 1 1 d . . . . .
H48 H 0.601961 0.144912 0.566705 0.066 Uiso 1 1 calc R U . . .
C49 C 0.52994(14) 0.0260(3) 0.47266(13) 0.0437(10) Uani 1 1 d . . . . .
H49 H 0.550475 0.044049 0.453634 0.052 Uiso 1 1 calc R U . . .
C50 C 0.50987(14) 0.1005(3) 0.49430(13) 0.0436(10) Uani 1 1 d . . . . .
H50 H 0.516842 0.170134 0.490492 0.052 Uiso 1 1 calc R U . . .
C51 C 0.47997(15) 0.0742(3) 0.52118(14) 0.0446(10) Uani 1 1 d . . . . .
H51 H 0.465919 0.125755 0.535728 0.054 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Fe Fe -0.2786 2.5796 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.2612 7.2060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 '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
C1 Pb P5 97.37(9) . . ?
C1 Pb Li1 51.31(14) . . ?
C4 Pb P5 89.10(7) . . ?
C4 Pb C1 76.51(10) . . ?
C4 Pb Li1 53.32(14) . . ?
Li1 Pb P5 55.73(11) . . ?
P1 Fe P2 57.26(3) . . ?
P1 Fe P3 93.51(4) . . ?
P2 Fe P3 55.17(4) . . ?
P4 Fe P1 82.96(4) . . ?
P4 Fe P2 94.14(4) . . ?
P4 Fe P3 56.46(3) . . ?
C29 Fe P1 142.94(10) . . ?
C29 Fe P2 105.15(10) . . ?
C29 Fe P3 101.50(10) . . ?
C29 Fe P4 133.37(10) . . ?
C29 Fe C30 39.51(13) . . ?
C29 Fe C31 66.50(13) . . ?
C30 Fe P1 106.03(10) . . ?
C30 Fe P2 97.20(9) . . ?
C30 Fe P3 128.93(10) . . ?
C30 Fe P4 168.18(9) . . ?
C31 Fe P1 94.60(9) . . ?
C31 Fe P2 122.84(10) . . ?
C31 Fe P3 167.51(10) . . ?
C31 Fe P4 134.12(10) . . ?
C31 Fe C30 39.21(13) . . ?
C32 Fe P1 118.45(10) . . ?
C32 Fe P2 161.96(10) . . ?
C32 Fe P3 140.82(10) . . ?
C32 Fe P4 102.86(10) . . ?
C32 Fe C29 67.21(13) . . ?
C32 Fe C30 66.27(13) . . ?
C32 Fe C31 39.42(12) . . ?
C33 Fe P1 158.78(10) . . ?
C33 Fe P2 141.18(10) . . ?
C33 Fe P3 106.58(10) . . ?
C33 Fe P4 102.26(10) . . ?
C33 Fe C29 40.01(13) . . ?
C33 Fe C30 66.59(13) . . ?
C33 Fe C31 66.86(13) . . ?
C33 Fe C32 40.44(13) . . ?
Fe P1 Li1 101.07(12) . . ?
P2 P1 Fe 61.99(4) . . ?
P2 P1 P5 107.90(5) . . ?
P2 P1 Li1 58.67(12) . . ?
P5 P1 Fe 93.93(4) . . ?
P5 P1 Li1 62.73(12) . . ?
Fe P2 Li1 109.42(14) . . ?
P1 P2 Fe 60.75(3) . . ?
P1 P2 Li1 72.32(13) . . ?
P3 P2 Fe 63.18(4) . . ?
P3 P2 P1 101.35(5) . . ?
P3 P2 Li1 79.62(14) . . ?
Fe P3 Li1 93.95(11) . . ?
P2 P3 Fe 61.64(4) . . ?
P2 P3 P4 101.35(5) . . ?
P2 P3 Li1 55.15(12) . . ?
P4 P3 Fe 60.19(3) . . ?
P4 P3 Li1 81.64(11) . . ?
Fe P4 Li2 160.21(15) . . ?
P3 P4 Fe 63.35(4) . . ?
P3 P4 Li2 116.23(14) . . ?
P5 P4 Fe 94.73(4) . . ?
P5 P4 P3 107.93(5) . . ?
P5 P4 Li2 103.68(14) . . ?
P1 P5 Pb 119.17(4) . . ?
P1 P5 Li1 69.36(13) . . ?
P1 P5 Li2 108.58(14) . 2_655 ?
P4 P5 Pb 124.70(4) . . ?
P4 P5 P1 87.01(4) . . ?
P4 P5 Li1 90.32(13) . . ?
P4 P5 Li2 93.63(15) . 2_655 ?
Li1 P5 Pb 61.33(12) . . ?
Li2 P5 Pb 117.73(15) 2_655 . ?
Li2 P5 Li1 175.46(19) 2_655 . ?
C1 Si1 C5 105.77(15) . . ?
C1 Si1 C7 113.44(16) . . ?
C5 Si1 C7 107.13(15) . . ?
C6 Si1 C1 114.01(15) . . ?
C6 Si1 C5 105.92(17) . . ?
C6 Si1 C7 109.95(16) . . ?
C4 Si2 C23 107.32(16) . . ?
C4 Si2 C24 113.53(15) . . ?
C4 Si2 C25 110.82(14) . . ?
C23 Si2 C25 107.42(16) . . ?
C24 Si2 C23 106.58(19) . . ?
C24 Si2 C25 110.84(17) . . ?
C39 O1 Li2 122.3(3) . . ?
C42 O1 C39 108.2(3) . . ?
C42 O1 Li2 124.4(3) . . ?
Si1 C1 Pb 119.96(14) . . ?
Si1 C1 Li1 125.4(2) . . ?
C2 C1 Pb 109.7(2) . . ?
C2 C1 Si1 129.6(2) . . ?
C2 C1 Li1 74.3(2) . . ?
Li1 C1 Pb 74.64(17) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 C11 123.3(3) . . ?
C1 C2 Li1 71.2(2) . . ?
C3 C2 Li1 72.1(2) . . ?
C11 C2 C3 115.9(3) . . ?
C11 C2 Li1 127.8(3) . . ?
C2 C3 Li1 69.8(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C17 123.8(3) . . ?
C4 C3 Li1 73.2(2) . . ?
C17 C3 C2 115.9(3) . . ?
C17 C3 Li1 129.4(3) . . ?
Pb C4 Li1 73.46(17) . . ?
Si2 C4 Pb 118.11(15) . . ?
Si2 C4 Li1 130.1(2) . . ?
C3 C4 Pb 110.2(2) . . ?
C3 C4 Si2 130.5(2) . . ?
C3 C4 Li1 72.8(2) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Si1 110.5(2) . . ?
C9 C7 Si1 109.0(2) . . ?
C9 C7 C8 108.6(3) . . ?
C10 C7 Si1 112.0(2) . . ?
C10 C7 C8 108.2(3) . . ?
C10 C7 C9 108.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 120.8(3) . . ?
C12 C11 C16 118.6(3) . . ?
C16 C11 C2 120.6(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C3 121.0(3) . . ?
C22 C17 C3 120.9(3) . . ?
C22 C17 C18 118.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.8(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si2 110.1(3) . . ?
C27 C25 Si2 110.9(2) . . ?
C27 C25 C26 107.9(3) . . ?
C27 C25 C28 110.2(3) . . ?
C28 C25 Si2 109.9(2) . . ?
C28 C25 C26 107.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Fe 71.35(19) . . ?
C30 C29 C33 107.9(3) . . ?
C30 C29 C38 125.5(3) . . ?
C33 C29 Fe 69.36(18) . . ?
C33 C29 C38 126.6(3) . . ?
C38 C29 Fe 127.2(2) . . ?
C29 C30 Fe 69.15(18) . . ?
C29 C30 C37 126.1(3) . . ?
C31 C30 Fe 69.86(17) . . ?
C31 C30 C29 108.2(3) . . ?
C31 C30 C37 125.7(3) . . ?
C37 C30 Fe 128.5(3) . . ?
C30 C31 Fe 70.92(18) . . ?
C30 C31 C36 125.4(3) . . ?
C32 C31 Fe 69.17(17) . . ?
C32 C31 C30 108.4(3) . . ?
C32 C31 C36 126.1(3) . . ?
C36 C31 Fe 128.3(3) . . ?
C31 C32 Fe 71.41(18) . . ?
C31 C32 C33 108.0(3) . . ?
C31 C32 C35 126.1(3) . . ?
C33 C32 Fe 69.68(18) . . ?
C33 C32 C35 125.7(3) . . ?
C35 C32 Fe 127.8(2) . . ?
C29 C33 Fe 70.63(19) . . ?
C29 C33 C32 107.5(3) . . ?
C29 C33 C34 127.0(3) . . ?
C32 C33 Fe 69.87(18) . . ?
C32 C33 C34 125.4(3) . . ?
C34 C33 Fe 127.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 H39A 110.4 . . ?
O1 C39 H39B 110.4 . . ?
O1 C39 C40 106.6(4) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 C39 105.7(4) . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C40 C41 H41A 110.2 . . ?
C40 C41 H41B 110.2 . . ?
C40 C41 C42 107.7(4) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
O1 C42 C41 105.3(3) . . ?
O1 C42 H42A 110.7 . . ?
O1 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
Pb Li1 P3 125.1(2) . . ?
P1 Li1 Pb 102.91(18) . . ?
P1 Li1 P3 71.45(13) . . ?
P2 Li1 Pb 150.4(2) . . ?
P2 Li1 P1 49.01(10) . . ?
P2 Li1 P3 45.23(10) . . ?
P2 Li1 P5 87.87(17) . . ?
P5 Li1 Pb 62.94(13) . . ?
P5 Li1 P1 47.91(10) . . ?
P5 Li1 P3 77.52(15) . . ?
C1 Li1 Pb 54.05(14) . . ?
C1 Li1 P1 153.5(3) . . ?
C1 Li1 P2 148.5(3) . . ?
C1 Li1 P3 109.1(2) . . ?
C1 Li1 P5 105.7(2) . . ?
C1 Li1 C2 34.54(14) . . ?
C1 Li1 C3 65.82(19) . . ?
C1 Li1 C4 78.1(2) . . ?
C2 Li1 Pb 73.66(17) . . ?
C2 Li1 P1 162.8(3) . . ?
C2 Li1 P2 136.0(3) . . ?
C2 Li1 P3 124.6(2) . . ?
C2 Li1 P5 135.6(3) . . ?
C2 Li1 C3 38.16(14) . . ?
C2 Li1 C4 65.17(18) . . ?
C3 Li1 Pb 73.31(17) . . ?
C3 Li1 P1 124.7(3) . . ?
C3 Li1 P2 127.5(3) . . ?
C3 Li1 P3 155.0(3) . . ?
C3 Li1 P5 127.4(2) . . ?
C3 Li1 C4 33.97(13) . . ?
C4 Li1 Pb 53.21(13) . . ?
C4 Li1 P1 99.0(2) . . ?
C4 Li1 P2 130.2(3) . . ?
C4 Li1 P3 170.1(3) . . ?
C4 Li1 P5 94.2(2) . . ?
P5 Li2 P4 115.2(2) 2_655 . ?
O1 Li2 P4 120.8(3) . . ?
O1 Li2 P5 121.3(3) . 2_655 ?
C44 C43 H43 120.0 . . ?
C44 C43 C48 120.1(4) . . ?
C48 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(4) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 119.7(4) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 H49 120.3 . . ?
C51 C49 H49 120.3 5_656 . ?
C51 C49 C50 119.5(4) 5_656 . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C51 H51 119.7 5_656 . ?
C50 C51 C49 120.5(4) . 5_656 ?
C50 C51 H51 119.7 . . ?
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 P5 2.8357(9) . ?
Pb C1 2.345(3) . ?
Pb C4 2.334(3) . ?
Pb Li1 2.794(6) . ?
Fe P1 2.2769(10) . ?
Fe P2 2.3038(10) . ?
Fe P3 2.3363(10) . ?
Fe P4 2.2683(10) . ?
Fe C29 2.091(3) . ?
Fe C30 2.120(3) . ?
Fe C31 2.106(3) . ?
Fe C32 2.077(3) . ?
Fe C33 2.074(3) . ?
P1 P2 2.1950(13) . ?
P1 P5 2.1968(12) . ?
P1 Li1 2.771(6) . ?
P2 P3 2.1489(14) . ?
P2 Li1 2.484(6) . ?
P3 P4 2.1788(12) . ?
P3 Li1 2.977(6) . ?
P4 P5 2.1763(12) . ?
P4 Li2 2.592(6) . ?
P5 Li1 2.631(6) . ?
P5 Li2 2.577(6) 2_655 ?
Si1 C1 1.872(3) . ?
Si1 C5 1.874(4) . ?
Si1 C6 1.870(4) . ?
Si1 C7 1.906(3) . ?
Si2 C4 1.863(3) . ?
Si2 C23 1.870(4) . ?
Si2 C24 1.867(4) . ?
Si2 C25 1.912(3) . ?
O1 C39 1.452(4) . ?
O1 C42 1.444(4) . ?
O1 Li2 1.877(6) . ?
C1 C2 1.355(4) . ?
C1 Li1 2.261(6) . ?
C2 C3 1.515(4) . ?
C2 C11 1.511(4) . ?
C2 Li1 2.300(6) . ?
C3 C4 1.364(4) . ?
C3 C17 1.499(5) . ?
C3 Li1 2.333(6) . ?
C4 Li1 2.337(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.531(5) . ?
C7 C9 1.527(5) . ?
C7 C10 1.521(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.388(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.534(5) . ?
C25 C27 1.518(5) . ?
C25 C28 1.519(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.423(5) . ?
C29 C33 1.425(5) . ?
C29 C38 1.496(5) . ?
C30 C31 1.418(5) . ?
C30 C37 1.505(5) . ?
C31 C32 1.411(5) . ?
C31 C36 1.498(5) . ?
C32 C33 1.435(5) . ?
C32 C35 1.514(5) . ?
C33 C34 1.486(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.468(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.411(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.471(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.357(6) . ?
C43 C48 1.371(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.380(5) . ?
C49 C51 1.371(6) 5_656 ?
C50 H50 0.9500 . ?
C50 C51 1.365(6) . ?
C51 H51 0.9500 . ?
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
Pb C1 C2 C3 -12.5(4) . . . . ?
Pb C1 C2 C11 169.7(2) . . . . ?
Pb C1 C2 Li1 -66.9(2) . . . . ?
Fe C29 C30 C31 -59.2(2) . . . . ?
Fe C29 C30 C37 123.2(4) . . . . ?
Fe C29 C33 C32 60.4(2) . . . . ?
Fe C29 C33 C34 -122.7(4) . . . . ?
Fe C30 C31 C32 -59.2(2) . . . . ?
Fe C30 C31 C36 123.9(3) . . . . ?
Fe C31 C32 C33 -60.3(2) . . . . ?
Fe C31 C32 C35 123.8(3) . . . . ?
Fe C32 C33 C29 -60.9(2) . . . . ?
Fe C32 C33 C34 122.1(3) . . . . ?
Si1 C1 C2 C3 177.6(2) . . . . ?
Si1 C1 C2 C11 -0.2(5) . . . . ?
Si1 C1 C2 Li1 123.2(3) . . . . ?
O1 C39 C40 C41 20.5(7) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C17 -178.9(3) . . . . ?
C1 C2 C3 Li1 -53.9(3) . . . . ?
C1 C2 C11 C12 92.9(4) . . . . ?
C1 C2 C11 C16 -88.5(4) . . . . ?
C2 C3 C4 Pb 11.0(3) . . . . ?
C2 C3 C4 Si2 178.0(2) . . . . ?
C2 C3 C4 Li1 -53.5(3) . . . . ?
C2 C3 C17 C18 96.9(3) . . . . ?
C2 C3 C17 C22 -82.3(4) . . . . ?
C2 C11 C12 C13 179.8(3) . . . . ?
C2 C11 C16 C15 179.8(3) . . . . ?
C3 C2 C11 C12 -85.0(4) . . . . ?
C3 C2 C11 C16 93.5(4) . . . . ?
C3 C17 C18 C19 -179.1(3) . . . . ?
C3 C17 C22 C21 178.9(3) . . . . ?
C4 C3 C17 C18 -83.2(4) . . . . ?
C4 C3 C17 C22 97.6(4) . . . . ?
C5 Si1 C1 Pb 39.1(2) . . . . ?
C5 Si1 C1 C2 -151.9(3) . . . . ?
C5 Si1 C1 Li1 -52.9(3) . . . . ?
C6 Si1 C1 Pb 155.05(18) . . . . ?
C6 Si1 C1 C2 -35.9(4) . . . . ?
C6 Si1 C1 Li1 63.1(3) . . . . ?
C7 Si1 C1 Pb -78.1(2) . . . . ?
C7 Si1 C1 C2 91.0(3) . . . . ?
C7 Si1 C1 Li1 -170.0(2) . . . . ?
C11 C2 C3 C4 179.1(3) . . . . ?
C11 C2 C3 C17 -1.0(4) . . . . ?
C11 C2 C3 Li1 124.0(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C11 1.3(6) . . . . ?
C16 C11 C12 C13 1.2(5) . . . . ?
C17 C3 C4 Pb -168.9(2) . . . . ?
C17 C3 C4 Si2 -1.9(5) . . . . ?
C17 C3 C4 Li1 126.6(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C17 C22 C21 -0.3(5) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C17 0.4(6) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C23 Si2 C4 Pb -30.3(2) . . . . ?
C23 Si2 C4 C3 163.5(3) . . . . ?
C23 Si2 C4 Li1 61.3(3) . . . . ?
C24 Si2 C4 Pb -147.80(18) . . . . ?
C24 Si2 C4 C3 46.0(4) . . . . ?
C24 Si2 C4 Li1 -56.2(3) . . . . ?
C25 Si2 C4 Pb 86.70(18) . . . . ?
C25 Si2 C4 C3 -79.4(3) . . . . ?
C25 Si2 C4 Li1 178.3(3) . . . . ?
C29 C30 C31 Fe 58.7(2) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C36 -177.3(3) . . . . ?
C30 C29 C33 Fe -61.3(2) . . . . ?
C30 C29 C33 C32 -0.8(4) . . . . ?
C30 C29 C33 C34 176.0(3) . . . . ?
C30 C31 C32 Fe 60.3(2) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C30 C31 C32 C35 -175.9(3) . . . . ?
C31 C32 C33 Fe 61.4(2) . . . . ?
C31 C32 C33 C29 0.5(4) . . . . ?
C31 C32 C33 C34 -176.4(3) . . . . ?
C33 C29 C30 Fe 60.0(2) . . . . ?
C33 C29 C30 C31 0.8(4) . . . . ?
C33 C29 C30 C37 -176.8(3) . . . . ?
C35 C32 C33 Fe -122.6(3) . . . . ?
C35 C32 C33 C29 176.4(3) . . . . ?
C35 C32 C33 C34 -0.5(5) . . . . ?
C36 C31 C32 Fe -122.9(4) . . . . ?
C36 C31 C32 C33 176.8(3) . . . . ?
C36 C31 C32 C35 0.9(5) . . . . ?
C37 C30 C31 Fe -123.6(4) . . . . ?
C37 C30 C31 C32 177.1(3) . . . . ?
C37 C30 C31 C36 0.3(6) . . . . ?
C38 C29 C30 Fe -122.9(3) . . . . ?
C38 C29 C30 C31 177.9(3) . . . . ?
C38 C29 C30 C37 0.3(5) . . . . ?
C38 C29 C33 Fe 121.7(3) . . . . ?
C38 C29 C33 C32 -177.9(3) . . . . ?
C38 C29 C33 C34 -1.0(6) . . . . ?
C39 O1 C42 C41 -8.6(5) . . . . ?
C39 O1 Li2 P4 9.8(5) . . . . ?
C39 O1 Li2 P5 170.4(3) . . . 2_655 ?
C39 C40 C41 C42 -26.3(7) . . . . ?
C40 C41 C42 O1 21.9(6) . . . . ?
C42 O1 C39 C40 -7.0(5) . . . . ?
C42 O1 Li2 P4 161.6(3) . . . . ?
C42 O1 Li2 P5 -37.8(5) . . . 2_655 ?
Li1 C1 C2 C3 54.4(3) . . . . ?
Li1 C1 C2 C11 -123.5(3) . . . . ?
Li1 C2 C3 C4 55.1(3) . . . . ?
Li1 C2 C3 C17 -125.0(3) . . . . ?
Li1 C2 C11 C12 1.8(5) . . . . ?
Li1 C2 C11 C16 -179.7(3) . . . . ?
Li1 C3 C4 Pb 64.5(2) . . . . ?
Li1 C3 C4 Si2 -128.5(3) . . . . ?
Li1 C3 C17 C18 12.5(5) . . . . ?
Li1 C3 C17 C22 -166.6(3) . . . . ?
Li2 O1 C39 C40 148.8(4) . . . . ?
Li2 O1 C42 C41 -163.7(4) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C44 C43 C48 C47 -0.8(7) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C46 C47 C48 C43 1.5(6) . . . . ?
C48 C43 C44 C45 0.0(7) . . . . ?
C49 C50 C51 C49 0.8(7) . . . 5_656 ?
C51 C49 C50 C51 -0.7(7) 5_656 . . . ?
