# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_xf375b
_database_code_depnum_ccdc_archive 'CCDC 2119835'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Li O P Si2'
_chemical_formula_sum            'C32 H48 Li O P Si2'
_chemical_formula_weight         542.79
_chemical_melting_point          ?
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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8956(12)
_cell_length_b                   23.8229(9)
_cell_length_c                   12.4303(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.295(4)
_cell_angle_gamma                90
_cell_volume                     6398.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23179
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9601
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1670
0 1 0 0.1220
-7 0 1 0.3350
7 -1 -1 0.3170
0 0 -1 0.0840
0 0 1 0.0630
-4 1 6 0.2220
5 -1 6 0.2230
1 -2 0 0.2670
2 7 0 0.2330
-4 -11 1 0.2830

_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33188
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.248
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
 367 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.705
_reflns_d_resolution_low         9.996
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              17
_reflns_limit_h_min              -10
_reflns_limit_k_max              30
_reflns_limit_k_min              -31
_reflns_limit_l_max              29
_reflns_limit_l_min              -28
_reflns_number_gt                10490
_reflns_number_total             15740
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_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 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         15740
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.013
_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)+(0.1090P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_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. Restrained distances
 O1A-C32A \\sim O1B-C32B
 with sigma of 0.02
 O1A-C29A \\sim O1B-C29B
 with sigma of 0.02
 C32A-C29A \\sim C32B-C29B
 with sigma of 0.04
 O1A-Li1 \\sim O1B-Li1
 with sigma of 0.02
 C31A-C29A \\sim C31B-C29B
 with sigma of 0.04
 C31A-C30A \\sim C31B-C30B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.02
 C30A-C32A \\sim C30B-C32B
 with sigma of 0.04
 C30A-C29A \\sim C30B-C29B
 with sigma of 0.02
 C32A-Li1 \\sim C32B-Li1
 with sigma of 0.04
 O1A-C31A \\sim O1B-C31B
 with sigma of 0.04
 O1A-C30A \\sim O1B-C30B
 with sigma of 0.04
 C29A-Li1 \\sim C29B-Li1
 with sigma of 0.04
 C64A-Li2 \\sim C64B-Li2
 with sigma of 0.04
 C62A-Li2 \\sim C62B-Li2
 with sigma of 0.04
 C63A-C62A \\sim C32-C62B
 with sigma of 0.04
 C61A-C64A \\sim C61B-C64B
 with sigma of 0.04
 C63A-C61A \\sim C32-C61B
 with sigma of 0.04
 C63A-C64A \\sim C32-C64B
 with sigma of 0.04
 C61A-Li2 \\sim C61B-Li2
 with sigma of 0.04
 C62A-C64A \\sim C62B-C64B
 with sigma of 0.04
 O2A-C63A \\sim O2B-C32
 with sigma of 0.04
 O2A-C61A \\sim O2B-C61B
 with sigma of 0.04
 O2A-C62A \\sim O2B-C62B
 with sigma of 0.04
 O2A-C64A \\sim O2B-C64B
 with sigma of 0.04
 O2A-Li2 \\sim O2B-Li2
 with sigma of 0.04
 C61A-C62A \\sim C61B-C62B
 with sigma of 0.02
3. Rigid bond restraints
 O1A, O1B, C29A, C29B, C30A, C30B, C31A, C31B, C32A, C32B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2A, O2B, C32, C61A, C61B, C62A, C62B, C63A, C64A, C64B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1A \\sim O1B \\sim C29A \\sim C29B \\sim C30A \\sim C30B \\sim C31A \\sim C31B
\\sim C32A \\sim C32B: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2.5A
O2A \\sim O2B \\sim C32 \\sim C61A \\sim C61B \\sim C62A \\sim C62B \\sim C63A
\\sim C64A \\sim C64B: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2.5A
5. Others
 Sof(O1B)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=
 Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(O1A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(O2B)=Sof(C32)=Sof(H32E)=Sof(H32F)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=
 Sof(H62C)=Sof(H62D)=Sof(C64B)=Sof(H64C)=Sof(H64D)=1-FVAR(2)
 Sof(O2A)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,
 H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,H32D), C32(H32E,H32F),
 C61A(H61A,H61B), C61B(H61C,H61D), C62A(H62A,H62B), C62B(H62C,H62D), C63A(H63A,
 H63B), C64A(H64A,H64B), C64B(H64C,H64D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
6.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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.52355(3) 0.42090(3) 0.28217(5) 0.01419(14) Uani 1 1 d . . . . .
Si1 Si 0.37822(3) 0.43029(3) 0.26413(5) 0.01481(15) Uani 1 1 d . . . . .
Si2 Si 0.64801(3) 0.36102(3) 0.25919(5) 0.01385(15) Uani 1 1 d . . . . .
O1A O 0.4499(3) 0.3997(5) -0.0448(5) 0.0248(11) Uani 0.626(7) 1 d D U P A 1
O1B O 0.4598(6) 0.4004(9) -0.0483(8) 0.0260(16) Uani 0.374(7) 1 d D U P A 2
C1 C 0.44947(10) 0.38888(10) 0.25376(18) 0.0125(4) Uani 1 1 d . . . . .
C2 C 0.45578(10) 0.33245(10) 0.21978(18) 0.0126(4) Uani 1 1 d . . . . .
C3 C 0.51730(10) 0.31663(10) 0.21159(18) 0.0130(5) Uani 1 1 d . . . . .
C4 C 0.56127(10) 0.36021(10) 0.24236(18) 0.0135(5) Uani 1 1 d . . . . .
C5 C 0.38958(12) 0.50203(11) 0.2097(2) 0.0251(6) Uani 1 1 d . . . . .
H5A H 0.426095 0.519435 0.252907 0.038 Uiso 1 1 calc R U . . .
H5B H 0.353009 0.525066 0.214306 0.038 Uiso 1 1 calc R U . . .
H5C H 0.395603 0.499193 0.133504 0.038 Uiso 1 1 calc R U . . .
C6 C 0.30670(11) 0.39998(12) 0.1802(2) 0.0259(6) Uani 1 1 d . . . . .
H6A H 0.313608 0.395041 0.104825 0.039 Uiso 1 1 calc R U . . .
H6B H 0.271786 0.425556 0.181636 0.039 Uiso 1 1 calc R U . . .
H6C H 0.297426 0.363537 0.210394 0.039 Uiso 1 1 calc R U . . .
C7 C 0.36449(11) 0.43899(11) 0.4104(2) 0.0178(5) Uani 1 1 d . . . . .
C8 C 0.41827(12) 0.47142(11) 0.4772(2) 0.0238(6) Uani 1 1 d . . . . .
H8A H 0.456783 0.450297 0.478522 0.036 Uiso 1 1 calc R U . . .
H8B H 0.410179 0.476431 0.551885 0.036 Uiso 1 1 calc R U . . .
H8C H 0.422162 0.508251 0.443839 0.036 Uiso 1 1 calc R U . . .
C9 C 0.30413(13) 0.47177(14) 0.4112(2) 0.0318(7) Uani 1 1 d . . . . .
H9A H 0.306696 0.508118 0.375337 0.048 Uiso 1 1 calc R U . . .
H9B H 0.297918 0.477801 0.486709 0.048 Uiso 1 1 calc R U . . .
H9C H 0.269265 0.450285 0.372193 0.048 Uiso 1 1 calc R U . . .
C10 C 0.35911(13) 0.38194(12) 0.4638(2) 0.0266(6) Uani 1 1 d . . . . .
H10A H 0.327708 0.359326 0.418039 0.040 Uiso 1 1 calc R U . . .
H10B H 0.347054 0.387233 0.535720 0.040 Uiso 1 1 calc R U . . .
H10C H 0.399100 0.362612 0.472021 0.040 Uiso 1 1 calc R U . . .
C11 C 0.40327(10) 0.29173(10) 0.20052(19) 0.0138(5) Uani 1 1 d . . . . .
C12 C 0.38291(11) 0.26607(10) 0.2891(2) 0.0176(5) Uani 1 1 d . . . . .
H12 H 0.403047 0.274269 0.360948 0.021 Uiso 1 1 calc R U . . .
C13 C 0.33375(12) 0.22882(11) 0.2739(2) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.320369 0.211851 0.335172 0.028 Uiso 1 1 calc R U . . .
C14 C 0.30394(11) 0.21612(11) 0.1697(2) 0.0244(6) Uani 1 1 d . . . . .
H14 H 0.270105 0.190664 0.159299 0.029 Uiso 1 1 calc R U . . .
C15 C 0.32403(12) 0.24094(12) 0.0813(2) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.304127 0.232295 0.009550 0.030 Uiso 1 1 calc R U . . .
C16 C 0.37291(11) 0.27825(12) 0.0967(2) 0.0222(6) Uani 1 1 d . . . . .
H16 H 0.386075 0.295077 0.035085 0.027 Uiso 1 1 calc R U . . .
C17 C 0.67504(11) 0.42159(11) 0.3500(2) 0.0209(5) Uani 1 1 d . . . . .
H17A H 0.656859 0.456388 0.317106 0.031 Uiso 1 1 calc R U . . .
H17B H 0.720267 0.424058 0.359361 0.031 Uiso 1 1 calc R U . . .
H17C H 0.662175 0.416099 0.421222 0.031 Uiso 1 1 calc R U . . .
C18 C 0.68494(11) 0.29743(11) 0.3294(2) 0.0256(6) Uani 1 1 d . . . . .
H18A H 0.667652 0.290623 0.396237 0.038 Uiso 1 1 calc R U . . .
H18B H 0.729687 0.303402 0.347960 0.038 Uiso 1 1 calc R U . . .
H18C H 0.676867 0.264882 0.281025 0.038 Uiso 1 1 calc R U . . .
C19 C 0.67850(11) 0.37062(12) 0.1260(2) 0.0214(5) Uani 1 1 d . . . . .
C20 C 0.65840(14) 0.42769(14) 0.0756(3) 0.0392(8) Uani 1 1 d . . . . .
H20A H 0.613118 0.429439 0.059956 0.059 Uiso 1 1 calc R U . . .
H20B H 0.675210 0.432500 0.007693 0.059 Uiso 1 1 calc R U . . .
H20C H 0.674025 0.457635 0.126731 0.059 Uiso 1 1 calc R U . . .
C21 C 0.65607(14) 0.32388(16) 0.0443(2) 0.0415(9) Uani 1 1 d . . . . .
H21A H 0.671403 0.287591 0.074543 0.062 Uiso 1 1 calc R U . . .
H21B H 0.671742 0.330740 -0.024032 0.062 Uiso 1 1 calc R U . . .
H21C H 0.610722 0.323420 0.030207 0.062 Uiso 1 1 calc R U . . .
C22 C 0.74970(12) 0.36974(12) 0.1480(2) 0.0272(6) Uani 1 1 d . . . . .
H22A H 0.764850 0.398765 0.201612 0.041 Uiso 1 1 calc R U . . .
H22B H 0.765520 0.377050 0.079976 0.041 Uiso 1 1 calc R U . . .
H22C H 0.764068 0.332860 0.176497 0.041 Uiso 1 1 calc R U . . .
C23 C 0.53276(10) 0.26009(10) 0.17187(19) 0.0139(5) Uani 1 1 d . . . . .
C24 C 0.51788(11) 0.24570(11) 0.0618(2) 0.0180(5) Uani 1 1 d . . . . .
H24 H 0.497211 0.272270 0.011648 0.022 Uiso 1 1 calc R U . . .
C25 C 0.53268(11) 0.19340(11) 0.0241(2) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.521987 0.184475 -0.051036 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56299(11) 0.15421(11) 0.0958(2) 0.0226(6) Uani 1 1 d . . . . .
H26 H 0.573509 0.118476 0.070238 0.027 Uiso 1 1 calc R U . . .
C27 C 0.57779(12) 0.16770(11) 0.2052(2) 0.0223(5) Uani 1 1 d . . . . .
H27 H 0.598773 0.141127 0.254970 0.027 Uiso 1 1 calc R U . . .
C28 C 0.56215(11) 0.21986(10) 0.2428(2) 0.0175(5) Uani 1 1 d . . . . .
H28 H 0.571752 0.228136 0.318411 0.021 Uiso 1 1 calc R U . . .
C29A C 0.3865(2) 0.4121(2) -0.0885(3) 0.0244(10) Uani 0.626(7) 1 d D U P A 1
H29A H 0.371329 0.444231 -0.049639 0.029 Uiso 0.626(7) 1 calc R U P A 1
H29B H 0.359769 0.379212 -0.082073 0.029 Uiso 0.626(7) 1 calc R U P A 1
C29B C 0.4151(4) 0.4425(4) -0.0897(6) 0.0324(15) Uani 0.374(7) 1 d D U P A 2
H29C H 0.435285 0.479417 -0.093877 0.039 Uiso 0.374(7) 1 calc R U P A 2
H29D H 0.382963 0.445991 -0.042387 0.039 Uiso 0.374(7) 1 calc R U P A 2
C30A C 0.3868(6) 0.4267(7) -0.2082(7) 0.0328(14) Uani 0.626(7) 1 d D U P A 1
H30A H 0.347787 0.414944 -0.254420 0.039 Uiso 0.626(7) 1 calc R U P A 1
H30B H 0.392786 0.467510 -0.217783 0.039 Uiso 0.626(7) 1 calc R U P A 1
C30B C 0.3869(9) 0.4220(12) -0.2027(11) 0.0315(17) Uani 0.374(7) 1 d D U P A 2
H30C H 0.368199 0.453148 -0.249534 0.038 Uiso 0.374(7) 1 calc R U P A 2
H30D H 0.355500 0.392428 -0.199357 0.038 Uiso 0.374(7) 1 calc R U P A 2
C31A C 0.4413(5) 0.3936(6) -0.2354(6) 0.0281(14) Uani 0.626(7) 1 d D U P A 1
H31A H 0.429996 0.353974 -0.251942 0.034 Uiso 0.626(7) 1 calc R U P A 1
H31B H 0.457676 0.410328 -0.297852 0.034 Uiso 0.626(7) 1 calc R U P A 1
C31B C 0.4445(9) 0.3988(11) -0.2413(10) 0.0290(18) Uani 0.374(7) 1 d D U P A 2
H31C H 0.433460 0.370222 -0.298944 0.035 Uiso 0.374(7) 1 calc R U P A 2
H31D H 0.468375 0.429175 -0.269761 0.035 Uiso 0.374(7) 1 calc R U P A 2
C32A C 0.4868(3) 0.3988(3) -0.1317(4) 0.0380(12) Uani 0.626(7) 1 d D U P A 1
H32A H 0.515573 0.366479 -0.123081 0.046 Uiso 0.626(7) 1 calc R U P A 1
H32B H 0.511173 0.433812 -0.131737 0.046 Uiso 0.626(7) 1 calc R U P A 1
C32B C 0.4809(4) 0.3730(4) -0.1397(7) 0.0240(14) Uani 0.374(7) 1 d D U P A 2
H32C H 0.473209 0.332061 -0.137977 0.029 Uiso 0.374(7) 1 calc R U P A 2
H32D H 0.525822 0.379248 -0.137320 0.029 Uiso 0.374(7) 1 calc R U P A 2
Li1 Li 0.4883(2) 0.38767(18) 0.0982(3) 0.0203(9) Uani 1 1 d D . . . .
P2 P 0.97282(3) 0.07877(3) 0.26437(5) 0.01605(14) Uani 1 1 d . . . . .
Si3 Si 0.85288(3) 0.13957(3) 0.31953(5) 0.01559(15) Uani 1 1 d . . . . .
Si4 Si 1.11707(3) 0.07016(3) 0.26533(5) 0.01583(15) Uani 1 1 d . . . . .
O2A O 1.0535(8) 0.1094(13) 0.5818(6) 0.0256(11) Uani 0.714(8) 1 d D U P B 1
O2B O 1.056(2) 0.110(3) 0.5824(16) 0.0264(18) Uani 0.286(8) 1 d D U P B 2
C32 C 1.1163(14) 0.076(2) 0.743(2) 0.0272(18) Uani 0.286(8) 1 d D U P B 2
H32E H 1.148412 0.096453 0.792573 0.033 Uiso 0.286(8) 1 calc R U P B 2
H32F H 1.123596 0.034995 0.754239 0.033 Uiso 0.286(8) 1 calc R U P B 2
C33 C 0.93684(10) 0.14033(10) 0.30416(18) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.98007(10) 0.18512(10) 0.32073(18) 0.0131(5) Uani 1 1 d . . . . .
C35 C 1.04045(10) 0.16961(10) 0.30295(18) 0.0134(5) Uani 1 1 d . . . . .
C36 C 1.04613(10) 0.11271(10) 0.27482(18) 0.0140(5) Uani 1 1 d . . . . .
C37 C 0.83647(14) 0.07126(12) 0.3844(2) 0.0296(6) Uani 1 1 d . . . . .
H37A H 0.846053 0.040068 0.338516 0.044 Uiso 1 1 calc R U . . .
H37B H 0.792657 0.069698 0.392135 0.044 Uiso 1 1 calc R U . . .
H37C H 0.862117 0.068333 0.456492 0.044 Uiso 1 1 calc R U . . .
C38 C 0.83273(12) 0.19624(11) 0.4111(2) 0.0236(6) Uani 1 1 d . . . . .
H38A H 0.857932 0.192134 0.483298 0.035 Uiso 1 1 calc R U . . .
H38B H 0.788809 0.193484 0.417480 0.035 Uiso 1 1 calc R U . . .
H38C H 0.840862 0.232900 0.380510 0.035 Uiso 1 1 calc R U . . .
C39 C 0.80095(11) 0.14363(11) 0.1820(2) 0.0195(5) Uani 1 1 d . . . . .
C40 C 0.81367(12) 0.09453(12) 0.1098(2) 0.0266(6) Uani 1 1 d . . . . .
H40A H 0.788075 0.098367 0.037806 0.040 Uiso 1 1 calc R U . . .
H40B H 0.803605 0.059187 0.143258 0.040 Uiso 1 1 calc R U . . .
H40C H 0.857483 0.094521 0.101863 0.040 Uiso 1 1 calc R U . . .
C41 C 0.73258(12) 0.14103(13) 0.1970(2) 0.0300(6) Uani 1 1 d . . . . .
H41A H 0.706066 0.144801 0.125865 0.045 Uiso 1 1 calc R U . . .
H41B H 0.723805 0.171670 0.244809 0.045 Uiso 1 1 calc R U . . .
H41C H 0.724348 0.104967 0.229742 0.045 Uiso 1 1 calc R U . . .
C42 C 0.81140(13) 0.19861(12) 0.1242(2) 0.0291(6) Uani 1 1 d . . . . .
H42A H 0.853788 0.199570 0.108317 0.044 Uiso 1 1 calc R U . . .
H42B H 0.805050 0.230327 0.171408 0.044 Uiso 1 1 calc R U . . .
H42C H 0.782063 0.201181 0.055973 0.044 Uiso 1 1 calc R U . . .
C43 C 0.96420(10) 0.24283(10) 0.35378(19) 0.0149(5) Uani 1 1 d . . . . .
C44 C 0.93240(11) 0.28004(10) 0.2799(2) 0.0177(5) Uani 1 1 d . . . . .
H44 H 0.922455 0.269489 0.205431 0.021 Uiso 1 1 calc R U . . .
C45 C 0.91460(12) 0.33271(11) 0.3123(2) 0.0224(6) Uani 1 1 d . . . . .
H45 H 0.892052 0.357334 0.260343 0.027 Uiso 1 1 calc R U . . .
C46 C 0.92971(12) 0.34934(11) 0.4203(2) 0.0257(6) Uani 1 1 d . . . . .
H46 H 0.917548 0.385221 0.442648 0.031 Uiso 1 1 calc R U . . .
C47 C 0.96253(12) 0.31326(11) 0.4949(2) 0.0237(6) Uani 1 1 d . . . . .
H47 H 0.973831 0.324639 0.568714 0.028 Uiso 1 1 calc R U . . .
C48 C 0.97917(11) 0.26037(11) 0.4628(2) 0.0185(5) Uani 1 1 d . . . . .
H48 H 1.001032 0.235619 0.515321 0.022 Uiso 1 1 calc R U . . .
C49 C 1.10796(13) 0.00071(11) 0.3314(2) 0.0265(6) Uani 1 1 d . . . . .
H49A H 1.095620 0.006707 0.402889 0.040 Uiso 1 1 calc R U . . .
H49B H 1.147376 -0.019615 0.340569 0.040 Uiso 1 1 calc R U . . .
H49C H 1.076117 -0.021329 0.285364 0.040 Uiso 1 1 calc R U . . .
C50 C 1.18909(11) 0.10329(12) 0.3413(2) 0.0262(6) Uani 1 1 d . . . . .
H50A H 1.198682 0.137382 0.303222 0.039 Uiso 1 1 calc R U . . .
H50B H 1.223637 0.076814 0.345236 0.039 Uiso 1 1 calc R U . . .
H50C H 1.182575 0.112974 0.415272 0.039 Uiso 1 1 calc R U . . .
C51 C 1.12865(11) 0.05504(11) 0.1200(2) 0.0187(5) Uani 1 1 d . . . . .
C52 C 1.07028(12) 0.02804(12) 0.0560(2) 0.0240(6) Uani 1 1 d . . . . .
H52A H 1.035856 0.054755 0.049988 0.036 Uiso 1 1 calc R U . . .
H52B H 1.059837 -0.005749 0.094112 0.036 Uiso 1 1 calc R U . . .
H52C H 1.077842 0.017879 -0.017147 0.036 Uiso 1 1 calc R U . . .
C53 C 1.18270(13) 0.01405(13) 0.1219(2) 0.0317(7) Uani 1 1 d . . . . .
H53A H 1.172532 -0.021631 0.153999 0.048 Uiso 1 1 calc R U . . .
H53B H 1.219940 0.029969 0.165521 0.048 Uiso 1 1 calc R U . . .
H53C H 1.190210 0.007575 0.047235 0.048 Uiso 1 1 calc R U . . .
C54 C 1.14288(14) 0.10904(12) 0.0614(2) 0.0278(6) Uani 1 1 d . . . . .
H54A H 1.152397 0.099670 -0.010852 0.042 Uiso 1 1 calc R U . . .
H54B H 1.178496 0.127983 0.104148 0.042 Uiso 1 1 calc R U . . .
H54C H 1.106812 0.133957 0.053493 0.042 Uiso 1 1 calc R U . . .
C55 C 1.09266(10) 0.21094(10) 0.31343(19) 0.0146(5) Uani 1 1 d . . . . .
C56 C 1.12185(11) 0.22946(11) 0.4148(2) 0.0208(5) Uani 1 1 d . . . . .
H56 H 1.108216 0.215887 0.478775 0.025 Uiso 1 1 calc R U . . .
C57 C 1.17035(12) 0.26725(12) 0.4245(2) 0.0255(6) Uani 1 1 d . . . . .
H57 H 1.189678 0.279291 0.494597 0.031 Uiso 1 1 calc R U . . .
C58 C 1.19071(12) 0.28748(12) 0.3327(2) 0.0261(6) Uani 1 1 d . . . . .
H58 H 1.224089 0.313388 0.339169 0.031 Uiso 1 1 calc R U . . .
C59 C 1.16202(12) 0.26965(11) 0.2310(2) 0.0243(6) Uani 1 1 d . . . . .
H59 H 1.175760 0.283530 0.167391 0.029 Uiso 1 1 calc R U . . .
C60 C 1.11353(11) 0.23180(11) 0.2213(2) 0.0194(5) Uani 1 1 d . . . . .
H60 H 1.094275 0.219923 0.150976 0.023 Uiso 1 1 calc R U . . .
C61A C 1.0210(4) 0.1268(4) 0.6683(6) 0.0319(14) Uani 0.714(8) 1 d D U P B 1
H61A H 0.978051 0.112398 0.654786 0.038 Uiso 0.714(8) 1 calc R U P B 1
H61B H 1.019559 0.168260 0.671857 0.038 Uiso 0.714(8) 1 calc R U P B 1
C61B C 1.0284(10) 0.1328(9) 0.6752(14) 0.0252(18) Uani 0.286(8) 1 d D U P B 2
H61C H 0.982677 0.133062 0.658663 0.030 Uiso 0.286(8) 1 calc R U P B 2
H61D H 1.043443 0.171301 0.694320 0.030 Uiso 0.286(8) 1 calc R U P B 2
C62A C 1.0545(4) 0.1039(3) 0.7722(5) 0.0316(13) Uani 0.714(8) 1 d D U P B 1
H62A H 1.028340 0.076503 0.803738 0.038 Uiso 0.714(8) 1 calc R U P B 1
H62B H 1.066076 0.134433 0.825623 0.038 Uiso 0.714(8) 1 calc R U P B 1
C62B C 1.0517(10) 0.0915(7) 0.7655(13) 0.0276(18) Uani 0.286(8) 1 d D U P B 2
H62C H 1.024494 0.058121 0.761744 0.033 Uiso 0.286(8) 1 calc R U P B 2
H62D H 1.053942 0.109222 0.838053 0.033 Uiso 0.286(8) 1 calc R U P B 2
C63A C 1.1118(6) 0.0755(9) 0.7442(8) 0.0259(11) Uani 0.714(8) 1 d D U P B 1
H63A H 1.120962 0.040268 0.785930 0.031 Uiso 0.714(8) 1 calc R U P B 1
H63B H 1.148281 0.100581 0.758555 0.031 Uiso 0.714(8) 1 calc R U P B 1
C64A C 1.0937(2) 0.0638(2) 0.6227(3) 0.0248(10) Uani 0.714(8) 1 d D U P B 1
H64A H 1.130711 0.062932 0.586361 0.030 Uiso 0.714(8) 1 calc R U P B 1
H64B H 1.071830 0.027410 0.610479 0.030 Uiso 0.714(8) 1 calc R U P B 1
C64B C 1.1192(5) 0.0912(6) 0.6248(7) 0.0266(17) Uani 0.286(8) 1 d D U P B 2
H64C H 1.149466 0.121697 0.620773 0.032 Uiso 0.286(8) 1 calc R U P B 2
H64D H 1.130632 0.058351 0.583669 0.032 Uiso 0.286(8) 1 calc R U P B 2
Li2 Li 1.0168(2) 0.11857(19) 0.4392(3) 0.0227(9) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 C1 1.775(2) . ?
P1 C4 1.775(2) . ?
P1 Li1 2.425(4) . ?
Si1 C1 1.868(2) . ?
Si1 C5 1.869(3) . ?
Si1 C6 1.880(3) . ?
Si1 C7 1.902(3) . ?
Si2 C4 1.877(2) . ?
Si2 C17 1.869(3) . ?
Si2 C18 1.866(3) . ?
Si2 C19 1.896(3) . ?
O1A C29A 1.436(6) . ?
O1A C32A 1.451(7) . ?
O1A Li1 1.863(7) . ?
O1B C29B 1.436(13) . ?
O1B C32B 1.450(12) . ?
O1B Li1 1.853(10) . ?
C1 C2 1.423(3) . ?
C1 Li1 2.235(5) . ?
C2 C3 1.418(3) . ?
C2 C11 1.494(3) . ?
C2 Li1 2.207(5) . ?
C3 C4 1.425(3) . ?
C3 C23 1.492(3) . ?
C3 Li1 2.228(5) . ?
C4 Li1 2.294(5) . ?
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 1.535(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.525(4) . ?
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 1.394(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.532(4) . ?
C19 C21 1.533(4) . ?
C19 C22 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.397(3) . ?
C23 C28 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.529(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.520(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.512(8) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.525(13) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.501(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.512(13) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
P2 C33 1.772(2) . ?
P2 C36 1.783(2) . ?
P2 Li2 2.423(4) . ?
Si3 C33 1.879(2) . ?
Si3 C37 1.877(3) . ?
Si3 C38 1.864(3) . ?
Si3 C39 1.897(3) . ?
Si4 C36 1.874(2) . ?
Si4 C49 1.872(3) . ?
Si4 C50 1.876(3) . ?
Si4 C51 1.899(2) . ?
O2A C61A 1.442(10) . ?
O2A C64A 1.438(16) . ?
O2A Li2 1.838(9) . ?
O2B C61B 1.49(2) . ?
O2B C64B 1.47(3) . ?
O2B Li2 1.86(2) . ?
C32 H32E 0.9900 . ?
C32 H32F 0.9900 . ?
C32 C62B 1.53(2) . ?
C32 C64B 1.52(2) . ?
C33 C34 1.419(3) . ?
C33 Li2 2.281(5) . ?
C34 C35 1.424(3) . ?
C34 C43 1.492(3) . ?
C34 Li2 2.224(5) . ?
C35 C36 1.411(3) . ?
C35 C55 1.498(3) . ?
C35 Li2 2.213(5) . ?
C36 Li2 2.243(5) . ?
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 C40 1.527(4) . ?
C39 C41 1.539(3) . ?
C39 C42 1.528(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.381(3) . ?
C43 C48 1.405(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.534(3) . ?
C51 C53 1.532(3) . ?
C51 C54 1.535(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.390(3) . ?
C55 C60 1.392(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(3) . ?
C60 H60 0.9500 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.482(7) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.517(14) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.515(10) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.524(13) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?

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 P1 Li1 62.04(13) . . ?
C4 P1 C1 92.63(11) . . ?
C4 P1 Li1 64.06(13) . . ?
C1 Si1 C5 107.25(11) . . ?
C1 Si1 C6 112.89(11) . . ?
C1 Si1 C7 112.73(11) . . ?
C5 Si1 C6 107.34(13) . . ?
C5 Si1 C7 107.28(12) . . ?
C6 Si1 C7 109.05(12) . . ?
C4 Si2 C19 113.36(10) . . ?
C17 Si2 C4 106.94(11) . . ?
C17 Si2 C19 108.21(12) . . ?
C18 Si2 C4 113.46(11) . . ?
C18 Si2 C17 105.85(12) . . ?
C18 Si2 C19 108.63(12) . . ?
C29A O1A C32A 110.0(4) . . ?
C29A O1A Li1 130.8(5) . . ?
C32A O1A Li1 119.2(4) . . ?
C29B O1B C32B 108.6(7) . . ?
C29B O1B Li1 124.7(9) . . ?
C32B O1B Li1 126.6(8) . . ?
P1 C1 Si1 120.38(13) . . ?
P1 C1 Li1 73.40(14) . . ?
Si1 C1 Li1 120.36(16) . . ?
C2 C1 P1 109.61(16) . . ?
C2 C1 Si1 129.93(17) . . ?
C2 C1 Li1 70.26(17) . . ?
C1 C2 C11 123.5(2) . . ?
C1 C2 Li1 72.39(17) . . ?
C3 C2 C1 114.3(2) . . ?
C3 C2 C11 122.1(2) . . ?
C3 C2 Li1 72.16(17) . . ?
C11 C2 Li1 127.07(19) . . ?
C2 C3 C4 113.3(2) . . ?
C2 C3 C23 122.2(2) . . ?
C2 C3 Li1 70.55(17) . . ?
C4 C3 C23 124.5(2) . . ?
C4 C3 Li1 74.17(17) . . ?
C23 C3 Li1 122.21(19) . . ?
P1 C4 Si2 117.95(13) . . ?
P1 C4 Li1 71.87(13) . . ?
Si2 C4 Li1 130.40(16) . . ?
C3 C4 P1 110.10(16) . . ?
C3 C4 Si2 131.66(18) . . ?
C3 C4 Li1 69.12(17) . . ?
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 110.24(17) . . ?
C8 C7 C9 109.0(2) . . ?
C9 C7 Si1 109.31(17) . . ?
C10 C7 Si1 110.75(17) . . ?
C10 C7 C8 108.6(2) . . ?
C10 C7 C9 108.8(2) . . ?
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 119.6(2) . . ?
C16 C11 C2 122.6(2) . . ?
C16 C11 C12 117.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si2 110.26(18) . . ?
C20 C19 C21 109.5(2) . . ?
C20 C19 C22 107.5(2) . . ?
C21 C19 Si2 111.73(19) . . ?
C21 C19 C22 108.3(2) . . ?
C22 C19 Si2 109.42(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 121.1(2) . . ?
C28 C23 C3 121.3(2) . . ?
C28 C23 C24 117.6(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 121.2(2) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O1A C29A H29A 110.7 . . ?
O1A C29A H29B 110.7 . . ?
O1A C29A C30A 105.0(6) . . ?
H29A C29A H29B 108.8 . . ?
C30A C29A H29A 110.7 . . ?
C30A C29A H29B 110.7 . . ?
O1B C29B H29C 110.8 . . ?
O1B C29B H29D 110.8 . . ?
O1B C29B C30B 105.0(10) . . ?
H29C C29B H29D 108.8 . . ?
C30B C29B H29C 110.8 . . ?
C30B C29B H29D 110.8 . . ?
C29A C30A H30A 111.1 . . ?
C29A C30A H30B 111.1 . . ?
H30A C30A H30B 109.1 . . ?
C31A C30A C29A 103.1(7) . . ?
C31A C30A H30A 111.1 . . ?
C31A C30A H30B 111.1 . . ?
C29B C30B H30C 111.8 . . ?
C29B C30B H30D 111.8 . . ?
C29B C30B C31B 100.0(12) . . ?
H30C C30B H30D 109.5 . . ?
C31B C30B H30C 111.8 . . ?
C31B C30B H30D 111.8 . . ?
C30A C31A H31A 111.4 . . ?
C30A C31A H31B 111.4 . . ?
H31A C31A H31B 109.3 . . ?
C32A C31A C30A 101.8(7) . . ?
C32A C31A H31A 111.4 . . ?
C32A C31A H31B 111.4 . . ?
C30B C31B H31C 111.0 . . ?
C30B C31B H31D 111.0 . . ?
H31C C31B H31D 109.0 . . ?
C32B C31B C30B 103.6(11) . . ?
C32B C31B H31C 111.0 . . ?
C32B C31B H31D 111.0 . . ?
O1A C32A C31A 105.5(6) . . ?
O1A C32A H32A 110.6 . . ?
O1A C32A H32B 110.6 . . ?
C31A C32A H32A 110.6 . . ?
C31A C32A H32B 110.6 . . ?
H32A C32A H32B 108.8 . . ?
O1B C32B C31B 106.2(9) . . ?
O1B C32B H32C 110.5 . . ?
O1B C32B H32D 110.5 . . ?
C31B C32B H32C 110.5 . . ?
C31B C32B H32D 110.5 . . ?
H32C C32B H32D 108.7 . . ?
O1A Li1 P1 151.1(4) . . ?
O1A Li1 C1 130.3(3) . . ?
O1A Li1 C2 126.8(4) . . ?
O1A Li1 C3 139.4(5) . . ?
O1A Li1 C4 160.0(3) . . ?
O1B Li1 P1 151.5(7) . . ?
O1B Li1 C1 137.1(4) . . ?
O1B Li1 C2 132.5(7) . . ?
O1B Li1 C3 139.7(7) . . ?
O1B Li1 C4 153.7(4) . . ?
C1 Li1 P1 44.56(10) . . ?
C1 Li1 C4 69.04(14) . . ?
C2 Li1 P1 68.75(13) . . ?
C2 Li1 C1 37.35(11) . . ?
C2 Li1 C3 37.29(10) . . ?
C2 Li1 C4 63.66(14) . . ?
C3 Li1 P1 68.71(13) . . ?
C3 Li1 C1 64.65(14) . . ?
C3 Li1 C4 36.71(10) . . ?
C4 Li1 P1 44.07(10) . . ?
C33 P2 C36 92.29(11) . . ?
C33 P2 Li2 63.66(13) . . ?
C36 P2 Li2 62.26(13) . . ?
C33 Si3 C39 111.21(10) . . ?
C37 Si3 C33 108.09(12) . . ?
C37 Si3 C39 107.65(13) . . ?
C38 Si3 C33 112.77(11) . . ?
C38 Si3 C37 106.57(12) . . ?
C38 Si3 C39 110.29(12) . . ?
C36 Si4 C50 112.24(11) . . ?
C36 Si4 C51 113.69(11) . . ?
C49 Si4 C36 107.59(11) . . ?
C49 Si4 C50 106.93(13) . . ?
C49 Si4 C51 106.84(12) . . ?
C50 Si4 C51 109.17(12) . . ?
C61A O2A Li2 119.6(7) . . ?
C64A O2A C61A 107.5(8) . . ?
C64A O2A Li2 125.3(12) . . ?
C61B O2B Li2 121.4(16) . . ?
C64B O2B C61B 108.0(18) . . ?
C64B O2B Li2 129.7(16) . . ?
H32E C32 H32F 108.5 . . ?
C62B C32 H32E 110.2 . . ?
C62B C32 H32F 110.2 . . ?
C64B C32 H32E 110.2 . . ?
C64B C32 H32F 110.2 . . ?
C64B C32 C62B 107.4(13) . . ?
P2 C33 Si3 120.45(13) . . ?
P2 C33 Li2 72.20(14) . . ?
Si3 C33 Li2 124.78(16) . . ?
C34 C33 P2 110.27(17) . . ?
C34 C33 Si3 129.28(18) . . ?
C34 C33 Li2 69.47(17) . . ?
C33 C34 C35 113.4(2) . . ?
C33 C34 C43 123.6(2) . . ?
C33 C34 Li2 73.83(18) . . ?
C35 C34 C43 123.0(2) . . ?
C35 C34 Li2 70.87(17) . . ?
C43 C34 Li2 123.38(19) . . ?
C34 C35 C55 122.0(2) . . ?
C34 C35 Li2 71.70(17) . . ?
C36 C35 C34 114.2(2) . . ?
C36 C35 C55 123.8(2) . . ?
C36 C35 Li2 72.69(18) . . ?
C55 C35 Li2 124.34(19) . . ?
P2 C36 Si4 119.71(13) . . ?
P2 C36 Li2 73.01(14) . . ?
Si4 C36 Li2 116.94(16) . . ?
C35 C36 P2 109.84(16) . . ?
C35 C36 Si4 129.98(17) . . ?
C35 C36 Li2 70.41(17) . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Si3 110.56(17) . . ?
C40 C39 C41 108.3(2) . . ?
C40 C39 C42 109.0(2) . . ?
C41 C39 Si3 110.00(18) . . ?
C42 C39 Si3 110.71(17) . . ?
C42 C39 C41 108.3(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C34 121.6(2) . . ?
C44 C43 C48 117.7(2) . . ?
C48 C43 C34 120.7(2) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(2) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si4 110.19(17) . . ?
C52 C51 C54 108.7(2) . . ?
C53 C51 Si4 109.16(18) . . ?
C53 C51 C52 108.5(2) . . ?
C53 C51 C54 109.0(2) . . ?
C54 C51 Si4 111.15(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C35 121.4(2) . . ?
C56 C55 C60 118.0(2) . . ?
C60 C55 C35 120.7(2) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(2) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.3(2) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.7(2) . . ?
C59 C60 H60 119.7 . . ?
O2A C61A H61A 110.1 . . ?
O2A C61A H61B 110.1 . . ?
O2A C61A C62A 108.0(6) . . ?
H61A C61A H61B 108.4 . . ?
C62A C61A H61A 110.1 . . ?
C62A C61A H61B 110.1 . . ?
O2B C61B H61C 111.4 . . ?
O2B C61B H61D 111.4 . . ?
O2B C61B C62B 102.0(18) . . ?
H61C C61B H61D 109.2 . . ?
C62B C61B H61C 111.4 . . ?
C62B C61B H61D 111.4 . . ?
C61A C62A H62A 110.5 . . ?
C61A C62A H62B 110.5 . . ?
C61A C62A C63A 106.0(5) . . ?
H62A C62A H62B 108.7 . . ?
C63A C62A H62A 110.5 . . ?
C63A C62A H62B 110.5 . . ?
C32 C62B H62C 111.1 . . ?
C32 C62B H62D 111.1 . . ?
C61B C62B C32 103.4(16) . . ?
C61B C62B H62C 111.1 . . ?
C61B C62B H62D 111.1 . . ?
H62C C62B H62D 109.0 . . ?
C62A C63A H63A 111.3 . . ?
C62A C63A H63B 111.3 . . ?
C62A C63A C64A 102.5(6) . . ?
H63A C63A H63B 109.2 . . ?
C64A C63A H63A 111.3 . . ?
C64A C63A H63B 111.3 . . ?
O2A C64A C63A 105.0(9) . . ?
O2A C64A H64A 110.7 . . ?
O2A C64A H64B 110.7 . . ?
C63A C64A H64A 110.7 . . ?
C63A C64A H64B 110.7 . . ?
H64A C64A H64B 108.8 . . ?
O2B C64B C32 103.7(16) . . ?
O2B C64B H64C 111.0 . . ?
O2B C64B H64D 111.0 . . ?
C32 C64B H64C 111.0 . . ?
C32 C64B H64D 111.0 . . ?
H64C C64B H64D 109.0 . . ?
O2A Li2 P2 150.1(10) . . ?
O2A Li2 C33 154.3(4) . . ?
O2A Li2 C34 141.1(10) . . ?
O2A Li2 C35 133.1(10) . . ?
O2A Li2 C36 136.6(5) . . ?
O2B Li2 P2 151(2) . . ?
O2B Li2 C33 155.5(9) . . ?
O2B Li2 C34 141(2) . . ?
O2B Li2 C35 132(2) . . ?
O2B Li2 C36 135.3(10) . . ?
C33 Li2 P2 44.14(10) . . ?
C34 Li2 P2 68.68(13) . . ?
C34 Li2 C33 36.70(11) . . ?
C34 Li2 C36 64.37(14) . . ?
C35 Li2 P2 68.72(13) . . ?
C35 Li2 C33 63.81(14) . . ?
C35 Li2 C34 37.43(11) . . ?
C35 Li2 C36 36.90(11) . . ?
C36 Li2 P2 44.73(10) . . ?
C36 Li2 C33 69.06(15) . . ?

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
P1 C1 C2 C3 -3.0(2) . . . . ?
P1 C1 C2 C11 173.50(18) . . . . ?
P1 C1 C2 Li1 -63.24(16) . . . . ?
Si1 C1 C2 C3 173.85(17) . . . . ?
Si1 C1 C2 C11 -9.7(3) . . . . ?
Si1 C1 C2 Li1 113.6(2) . . . . ?
O1A C29A C30A C31A 28.2(13) . . . . ?
O1B C29B C30B C31B -39(2) . . . . ?
C1 P1 C4 Si2 -176.22(13) . . . . ?
C1 P1 C4 C3 -1.69(18) . . . . ?
C1 P1 C4 Li1 57.03(14) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C23 -176.9(2) . . . . ?
C1 C2 C3 Li1 -60.4(2) . . . . ?
C1 C2 C11 C12 -77.9(3) . . . . ?
C1 C2 C11 C16 101.6(3) . . . . ?
C2 C3 C4 P1 0.3(2) . . . . ?
C2 C3 C4 Si2 173.83(17) . . . . ?
C2 C3 C4 Li1 -60.1(2) . . . . ?
C2 C3 C23 C24 72.9(3) . . . . ?
C2 C3 C23 C28 -106.8(3) . . . . ?
C2 C11 C12 C13 179.0(2) . . . . ?
C2 C11 C16 C15 -179.3(2) . . . . ?
C3 C2 C11 C12 98.3(3) . . . . ?
C3 C2 C11 C16 -82.2(3) . . . . ?
C3 C23 C24 C25 179.3(2) . . . . ?
C3 C23 C28 C27 -178.5(2) . . . . ?
C4 P1 C1 Si1 -174.55(14) . . . . ?
C4 P1 C1 C2 2.63(17) . . . . ?
C4 P1 C1 Li1 -58.66(14) . . . . ?
C4 Si2 C19 C20 62.9(2) . . . . ?
C4 Si2 C19 C21 -59.1(2) . . . . ?
C4 Si2 C19 C22 -179.08(18) . . . . ?
C4 C3 C23 C24 -105.6(3) . . . . ?
C4 C3 C23 C28 74.7(3) . . . . ?
C5 Si1 C1 P1 38.86(17) . . . . ?
C5 Si1 C1 C2 -137.7(2) . . . . ?
C5 Si1 C1 Li1 -48.8(2) . . . . ?
C6 Si1 C1 P1 156.89(14) . . . . ?
C6 Si1 C1 C2 -19.6(3) . . . . ?
C6 Si1 C1 Li1 69.2(2) . . . . ?
C7 Si1 C1 P1 -78.99(16) . . . . ?
C7 Si1 C1 C2 104.5(2) . . . . ?
C7 Si1 C1 Li1 -166.68(18) . . . . ?
C11 C2 C3 C4 -174.8(2) . . . . ?
C11 C2 C3 C23 6.6(3) . . . . ?
C11 C2 C3 Li1 123.1(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C11 C16 C15 0.3(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C17 Si2 C4 P1 14.55(17) . . . . ?
C17 Si2 C4 C3 -158.6(2) . . . . ?
C17 Si2 C4 Li1 103.9(2) . . . . ?
C17 Si2 C19 C20 -55.5(2) . . . . ?
C17 Si2 C19 C21 -177.5(2) . . . . ?
C17 Si2 C19 C22 62.5(2) . . . . ?
C18 Si2 C4 P1 130.87(15) . . . . ?
C18 Si2 C4 C3 -42.2(3) . . . . ?
C18 Si2 C4 Li1 -139.8(2) . . . . ?
C18 Si2 C19 C20 -170.0(2) . . . . ?
C18 Si2 C19 C21 68.0(2) . . . . ?
C18 Si2 C19 C22 -52.0(2) . . . . ?
C19 Si2 C4 P1 -104.61(15) . . . . ?
C19 Si2 C4 C3 82.3(2) . . . . ?
C19 Si2 C4 Li1 -15.2(2) . . . . ?
C23 C3 C4 P1 178.90(18) . . . . ?
C23 C3 C4 Si2 -7.6(4) . . . . ?
C23 C3 C4 Li1 118.5(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C23 -1.5(4) . . . . ?
C28 C23 C24 C25 -0.9(3) . . . . ?
C29A O1A C32A C31A -17.0(12) . . . . ?
C29A O1A Li1 P1 -67.2(15) . . . . ?
C29A O1A Li1 C1 -0.5(15) . . . . ?
C29A O1A Li1 C2 47.6(13) . . . . ?
C29A O1A Li1 C3 96.8(11) . . . . ?
C29A O1A Li1 C4 163.5(7) . . . . ?
C29A C30A C31A C32A -37.6(14) . . . . ?
C29B O1B C32B C31B -2(2) . . . . ?
C29B O1B Li1 P1 -41(2) . . . . ?
C29B O1B Li1 C1 37(2) . . . . ?
C29B O1B Li1 C2 90.0(18) . . . . ?
C29B O1B Li1 C3 144.0(12) . . . . ?
C29B O1B Li1 C4 -150.3(8) . . . . ?
C29B C30B C31B C32B 37(2) . . . . ?
C30A C31A C32A O1A 33.9(14) . . . . ?
C30B C31B C32B O1B -23(3) . . . . ?
C32A O1A C29A C30A -7.2(11) . . . . ?
C32A O1A Li1 P1 110.8(8) . . . . ?
C32A O1A Li1 C1 177.4(6) . . . . ?
C32A O1A Li1 C2 -134.4(8) . . . . ?
C32A O1A Li1 C3 -85.2(11) . . . . ?
C32A O1A Li1 C4 -18(2) . . . . ?
C32B O1B C29B C30B 26.7(19) . . . . ?
C32B O1B Li1 P1 134.6(13) . . . . ?
C32B O1B Li1 C1 -147.6(11) . . . . ?
C32B O1B Li1 C2 -94.3(16) . . . . ?
C32B O1B Li1 C3 -40(2) . . . . ?
C32B O1B Li1 C4 25(3) . . . . ?
Li1 P1 C1 Si1 -115.89(19) . . . . ?
Li1 P1 C1 C2 61.28(18) . . . . ?
Li1 P1 C4 Si2 126.76(18) . . . . ?
Li1 P1 C4 C3 -58.72(18) . . . . ?
Li1 O1A C29A C30A 171.0(11) . . . . ?
Li1 O1A C32A C31A 164.7(8) . . . . ?
Li1 O1B C29B C30B -156.9(17) . . . . ?
Li1 O1B C32B C31B -178.7(15) . . . . ?
Li1 C1 C2 C3 60.3(2) . . . . ?
Li1 C1 C2 C11 -123.3(2) . . . . ?
Li1 C2 C3 C4 62.2(2) . . . . ?
Li1 C2 C3 C23 -116.5(2) . . . . ?
Li1 C2 C11 C12 -170.5(2) . . . . ?
Li1 C2 C11 C16 9.0(4) . . . . ?
Li1 C3 C4 P1 60.38(16) . . . . ?
Li1 C3 C4 Si2 -126.1(2) . . . . ?
Li1 C3 C23 C24 -13.2(3) . . . . ?
Li1 C3 C23 C28 167.1(2) . . . . ?
P2 C33 C34 C35 -0.7(2) . . . . ?
P2 C33 C34 C43 179.43(18) . . . . ?
P2 C33 C34 Li2 -60.90(17) . . . . ?
Si3 C33 C34 C35 178.92(17) . . . . ?
Si3 C33 C34 C43 -0.9(3) . . . . ?
Si3 C33 C34 Li2 118.7(2) . . . . ?
O2A C61A C62A C63A 4.3(17) . . . . ?
O2B C61B C62B C32 35(4) . . . . ?
C33 P2 C36 Si4 170.26(14) . . . . ?
C33 P2 C36 C35 -2.64(18) . . . . ?
C33 P2 C36 Li2 58.48(14) . . . . ?
C33 Si3 C39 C40 58.7(2) . . . . ?
C33 Si3 C39 C41 178.21(17) . . . . ?
C33 Si3 C39 C42 -62.2(2) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C33 C34 C35 C55 178.5(2) . . . . ?
C33 C34 C35 Li2 -61.9(2) . . . . ?
C33 C34 C43 C44 -77.3(3) . . . . ?
C33 C34 C43 C48 100.2(3) . . . . ?
C34 C35 C36 P2 2.7(2) . . . . ?
C34 C35 C36 Si4 -169.21(17) . . . . ?
C34 C35 C36 Li2 -60.0(2) . . . . ?
C34 C35 C55 C56 74.3(3) . . . . ?
C34 C35 C55 C60 -106.0(3) . . . . ?
C34 C43 C44 C45 176.3(2) . . . . ?
C34 C43 C48 C47 -177.6(2) . . . . ?
C35 C34 C43 C44 102.9(3) . . . . ?
C35 C34 C43 C48 -79.6(3) . . . . ?
C35 C55 C56 C57 179.5(2) . . . . ?
C35 C55 C60 C59 -179.5(2) . . . . ?
C36 P2 C33 Si3 -177.76(14) . . . . ?
C36 P2 C33 C34 1.91(18) . . . . ?
C36 P2 C33 Li2 -57.34(15) . . . . ?
C36 Si4 C51 C52 -53.7(2) . . . . ?
C36 Si4 C51 C53 -172.77(18) . . . . ?
C36 Si4 C51 C54 66.9(2) . . . . ?
C36 C35 C55 C56 -105.9(3) . . . . ?
C36 C35 C55 C60 73.9(3) . . . . ?
C37 Si3 C33 P2 39.73(18) . . . . ?
C37 Si3 C33 C34 -139.9(2) . . . . ?
C37 Si3 C33 Li2 -48.9(2) . . . . ?
C37 Si3 C39 C40 -59.5(2) . . . . ?
C37 Si3 C39 C41 60.0(2) . . . . ?
C37 Si3 C39 C42 179.60(19) . . . . ?
C38 Si3 C33 P2 157.28(14) . . . . ?
C38 Si3 C33 C34 -22.3(3) . . . . ?
C38 Si3 C33 Li2 68.6(2) . . . . ?
C38 Si3 C39 C40 -175.44(18) . . . . ?
C38 Si3 C39 C41 -55.9(2) . . . . ?
C38 Si3 C39 C42 63.7(2) . . . . ?
C39 Si3 C33 P2 -78.23(16) . . . . ?
C39 Si3 C33 C34 102.2(2) . . . . ?
C39 Si3 C33 Li2 -166.88(19) . . . . ?
C43 C34 C35 C36 178.5(2) . . . . ?
C43 C34 C35 C55 -1.6(3) . . . . ?
C43 C34 C35 Li2 118.0(2) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C44 C43 C48 C47 0.0(3) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C45 C46 C47 C48 -1.4(4) . . . . ?
C46 C47 C48 C43 1.3(4) . . . . ?
C48 C43 C44 C45 -1.3(4) . . . . ?
C49 Si4 C36 P2 -35.15(17) . . . . ?
C49 Si4 C36 C35 136.1(2) . . . . ?
C49 Si4 C36 Li2 49.8(2) . . . . ?
C49 Si4 C51 C52 64.8(2) . . . . ?
C49 Si4 C51 C53 -54.2(2) . . . . ?
C49 Si4 C51 C54 -174.54(18) . . . . ?
C50 Si4 C36 P2 -152.52(14) . . . . ?
C50 Si4 C36 C35 18.8(3) . . . . ?
C50 Si4 C36 Li2 -67.5(2) . . . . ?
C50 Si4 C51 C52 -179.85(18) . . . . ?
C50 Si4 C51 C53 61.1(2) . . . . ?
C50 Si4 C51 C54 -59.2(2) . . . . ?
C51 Si4 C36 P2 82.96(16) . . . . ?
C51 Si4 C36 C35 -105.8(2) . . . . ?
C51 Si4 C36 Li2 167.94(18) . . . . ?
C55 C35 C36 P2 -177.12(17) . . . . ?
C55 C35 C36 Si4 10.9(3) . . . . ?
C55 C35 C36 Li2 120.2(2) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C56 C55 C60 C59 0.2(4) . . . . ?
C56 C57 C58 C59 0.1(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C58 C59 C60 C55 0.0(4) . . . . ?
C60 C55 C56 C57 -0.3(4) . . . . ?
C61A O2A C64A C63A -31(2) . . . . ?
C61A O2A Li2 P2 -114.6(15) . . . . ?
C61A O2A Li2 C33 -7(4) . . . . ?
C61A O2A Li2 C34 61(3) . . . . ?
C61A O2A Li2 C35 116.1(17) . . . . ?
C61A O2A Li2 C36 169.0(11) . . . . ?
C61A C62A C63A C64A -22.2(15) . . . . ?
C61B O2B C64B C32 28(6) . . . . ?
C61B O2B Li2 P2 -124(3) . . . . ?
C61B O2B Li2 C33 -12(11) . . . . ?
C61B O2B Li2 C34 56(7) . . . . ?
C61B O2B Li2 C35 110(5) . . . . ?
C61B O2B Li2 C36 162(3) . . . . ?
C62A C63A C64A O2A 32.6(19) . . . . ?
C62B C32 C64B O2B -5(5) . . . . ?
C64A O2A C61A C62A 17(2) . . . . ?
C64A O2A Li2 P2 31(3) . . . . ?
C64A O2A Li2 C33 138.3(8) . . . . ?
C64A O2A Li2 C34 -153.3(14) . . . . ?
C64A O2A Li2 C35 -98(2) . . . . ?
C64A O2A Li2 C36 -45(3) . . . . ?
C64B O2B C61B C62B -40(5) . . . . ?
C64B O2B Li2 P2 68(9) . . . . ?
C64B O2B Li2 C33 -179.8(12) . . . . ?
C64B O2B Li2 C34 -112(5) . . . . ?
C64B O2B Li2 C35 -58(8) . . . . ?
C64B O2B Li2 C36 -6(9) . . . . ?
C64B C32 C62B C61B -19(4) . . . . ?
Li2 P2 C33 Si3 -120.42(19) . . . . ?
Li2 P2 C33 C34 59.26(19) . . . . ?
Li2 P2 C36 Si4 111.78(18) . . . . ?
Li2 P2 C36 C35 -61.12(19) . . . . ?
Li2 O2A C61A C62A 168.1(17) . . . . ?
Li2 O2A C64A C63A 179.7(17) . . . . ?
Li2 O2B C61B C62B 149(5) . . . . ?
Li2 O2B C64B C32 -163(6) . . . . ?
Li2 C33 C34 C35 60.2(2) . . . . ?
Li2 C33 C34 C43 -119.7(2) . . . . ?
Li2 C34 C35 C36 60.5(2) . . . . ?
Li2 C34 C35 C55 -119.6(2) . . . . ?
Li2 C34 C43 C44 -169.4(2) . . . . ?
Li2 C34 C43 C48 8.1(3) . . . . ?
Li2 C35 C36 P2 62.73(17) . . . . ?
Li2 C35 C36 Si4 -109.2(2) . . . . ?
Li2 C35 C55 C56 -14.5(3) . . . . ?
Li2 C35 C55 C60 165.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xf-366-d-neu
_database_code_depnum_ccdc_archive 'CCDC 2119837'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H126 As10 Fe2 Li4 O2 Pb2 Si4, 3(C6 H6)'
_chemical_formula_sum            'C102 H144 As10 Fe2 Li4 O2 Pb2 Si4'
_chemical_formula_weight         2817.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
As As -1.2701 0.7845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0011 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.1239(5)
_cell_length_b                   19.7028(2)
_cell_length_c                   24.2819(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.349(2)
_cell_angle_gamma                90
_cell_volume                     11474.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    76485
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.24
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    7.736
_exptl_absorpt_correction_T_max  0.1754
_exptl_absorpt_correction_T_min  0.0459
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70573
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.524
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      150
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
 1099 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_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           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         12.111
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              15
_reflns_limit_h_min              -34
_reflns_limit_k_max              23
_reflns_limit_k_min              -26
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                20697
_reflns_number_total             26475
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         26475
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+1.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_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. Rigid bond restraints
 C1A, C1B, C1C, C97B, C98B, C99B, H35C, C91A, C91B, C92A, C92B, C93A, C93B,
 C94A, C94B, C95A, C95B, C96A, C96B, C97A, C98A, C99A, C100, C101, C102
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C97B \\sim C98B \\sim C99B \\sim C91A \\sim C91B
\\sim C92A \\sim C92B \\sim C93A \\sim C93B \\sim C94A \\sim C94B \\sim C95A
\\sim C95B \\sim C96A \\sim C96B \\sim C97A \\sim C98A \\sim C99A \\sim C100
\\sim C101 \\sim C102: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2.5A
4. Others
 Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C97A)=
 Sof(H97A)=Sof(C98A)=Sof(H98A)=Sof(C99A)=Sof(H99A)=1-FVAR(1)
 Sof(C98B)=Sof(H98B)=Sof(C99B)=Sof(H99B)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=
 Sof(C1C)=Sof(H1C)=Sof(C97B)=Sof(H97B)=FVAR(1)
 Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C91A)=
 Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(2)
 Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95B)=Sof(C96B)=Sof(H96B)=Sof(C91B)=
 Sof(H91B)=Sof(C92B)=Sof(H92B)=Sof(C93B)=Sof(H93B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C81(H81A,
 H81B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B)
5.b Aromatic/amide H refined with riding coordinates:
 C98B(H98B), C99B(H99B), C1A(H1A), C1B(H1B), C1C(H1C), C97B(H97B), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C85(H85), C86(H86), C87(H87), C88(H88),
  C89(H89), C90(H90), C94A(H94A), C95A(H95A), C96A(H96A), C91A(H91A),
 C92A(H92A), C93A(H93A), C94B(H94B), C95B(H95B), C96B(H96B), C91B(H91B),
 C92B(H92B), C93B(H93B), C100(H100), C101(H101), C102(H102), C97A(H97A),
 C98A(H98A), C99A(H99A)
5.c Fitted hexagon refined as free rotating group:
 C98B(C99B,C1A,C1B,C1C,C97B), C94A(C95A,C96A,C91A,C92A,C93A), C94B(C95B,C96B,
 C91B,C92B,C93B), C100(C101,C102,C97A,C98A,C99A)
5.d 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), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.84269(2) 0.67157(2) 0.47236(2) 0.03012(4) Uani 1 1 d . . . . .
Pb2 Pb 0.83699(2) 0.44829(2) 0.44463(2) 0.02847(4) Uani 1 1 d . . . . .
As1 As 0.71299(2) 0.63719(2) 0.55470(2) 0.03424(10) Uani 1 1 d . . . . .
As2 As 0.75865(2) 0.71694(3) 0.63362(2) 0.03912(11) Uani 1 1 d . . . . .
As3 As 0.73419(2) 0.81961(2) 0.57794(2) 0.03754(11) Uani 1 1 d . . . . .
As4 As 0.68296(2) 0.77535(2) 0.47897(2) 0.03601(10) Uani 1 1 d . . . . .
As5 As 0.72968(2) 0.67175(2) 0.46856(2) 0.03246(10) Uani 1 1 d . . . . .
As6 As 0.65042(2) 0.47110(2) 0.40890(2) 0.03474(10) Uani 1 1 d . . . . .
As7 As 0.62146(2) 0.39032(3) 0.32830(2) 0.04406(12) Uani 1 1 d . . . . .
As8 As 0.65274(2) 0.28869(2) 0.38336(3) 0.04392(12) Uani 1 1 d . . . . .
As9 As 0.69646(2) 0.33391(2) 0.48349(2) 0.03705(11) Uani 1 1 d . . . . .
As10 As 0.74190(2) 0.44010(2) 0.47843(2) 0.03148(10) Uani 1 1 d . . . . .
Fe1 Fe 0.66197(2) 0.73417(3) 0.56092(3) 0.03167(13) Uani 1 1 d . . . . .
Fe2 Fe 0.60454(2) 0.37169(3) 0.42030(3) 0.03347(13) Uani 1 1 d . . . . .
Si1 Si 0.80616(5) 0.83649(6) 0.40260(5) 0.0401(3) Uani 1 1 d . . . . .
Si2 Si 0.91444(4) 0.62517(5) 0.62958(5) 0.0309(2) Uani 1 1 d . . . . .
Si3 Si 0.87719(5) 0.28637(6) 0.51957(5) 0.0342(2) Uani 1 1 d . . . . .
Si4 Si 0.76007(4) 0.48950(5) 0.28810(5) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.60644(14) 0.63197(18) 0.31389(16) 0.0571(9) Uani 1 1 d . . . . .
O2 O 0.75379(15) 0.46702(15) 0.64093(14) 0.0475(8) Uani 1 1 d . . . . .
C1 C 0.84382(16) 0.79034(19) 0.47465(18) 0.0318(8) Uani 1 1 d . . . . .
C98B C 0.4835(6) 0.5058(5) 0.0906(5) 0.121(3) Uani 0.554(7) 1 d G U P A 1
H98B H 0.480721 0.543527 0.065242 0.146 Uiso 0.554(7) 1 calc R U P A 1
C99B C 0.4369(4) 0.4834(6) 0.0994(5) 0.118(3) Uani 0.554(7) 1 d G U P A 1
H99B H 0.402133 0.505919 0.080000 0.142 Uiso 0.554(7) 1 calc R U P A 1
C1A C 0.4410(4) 0.4282(6) 0.1365(5) 0.118(3) Uani 0.554(7) 1 d G U P A 1
H1A H 0.409089 0.412927 0.142514 0.141 Uiso 0.554(7) 1 calc R U P A 1
C1B C 0.4918(5) 0.3953(5) 0.1649(4) 0.117(3) Uani 0.554(7) 1 d G U P A 1
H1B H 0.494634 0.357542 0.190271 0.140 Uiso 0.554(7) 1 calc R U P A 1
C1C C 0.5385(4) 0.4176(6) 0.1561(5) 0.125(3) Uani 0.554(7) 1 d G U P A 1
H1C H 0.573223 0.395148 0.175514 0.150 Uiso 0.554(7) 1 calc R U P A 1
C97B C 0.5344(5) 0.4729(6) 0.1190(6) 0.123(3) Uani 0.554(7) 1 d G U P A 1
H97B H 0.566268 0.488140 0.113000 0.148 Uiso 0.554(7) 1 calc R U P A 1
C2 C 0.87808(15) 0.81246(18) 0.52921(17) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.90284(14) 0.76342(18) 0.58170(16) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.88926(15) 0.69622(18) 0.57422(16) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.7400(2) 0.7891(3) 0.3573(2) 0.0646(16) Uani 1 1 d . . . . .
H5A H 0.749269 0.743277 0.348493 0.097 Uiso 1 1 calc R U . . .
H5B H 0.719735 0.813294 0.319625 0.097 Uiso 1 1 calc R U . . .
H5C H 0.716505 0.786054 0.380255 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7840(2) 0.9231(3) 0.4137(2) 0.0604(14) Uani 1 1 d . . . . .
H6A H 0.759231 0.920235 0.435150 0.091 Uiso 1 1 calc R U . . .
H6B H 0.764146 0.944663 0.374578 0.091 Uiso 1 1 calc R U . . .
H6C H 0.816887 0.950218 0.437185 0.091 Uiso 1 1 calc R U . . .
C7 C 0.8477(2) 0.8395(2) 0.3540(2) 0.0431(10) Uani 1 1 d . . . . .
C8 C 0.8562(2) 0.7674(3) 0.3337(2) 0.0532(12) Uani 1 1 d . . . . .
H8A H 0.873007 0.738142 0.368914 0.080 Uiso 1 1 calc R U . . .
H8B H 0.880977 0.769892 0.312163 0.080 Uiso 1 1 calc R U . . .
H8C H 0.820136 0.748657 0.307082 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8153(2) 0.8814(3) 0.2976(2) 0.0587(14) Uani 1 1 d . . . . .
H9A H 0.835774 0.881753 0.271365 0.088 Uiso 1 1 calc R U . . .
H9B H 0.811031 0.928057 0.309133 0.088 Uiso 1 1 calc R U . . .
H9C H 0.778405 0.861221 0.276142 0.088 Uiso 1 1 calc R U . . .
C10 C 0.9044(2) 0.8732(3) 0.3868(2) 0.0546(12) Uani 1 1 d . . . . .
H10A H 0.927452 0.844417 0.420440 0.082 Uiso 1 1 calc R U . . .
H10B H 0.899177 0.917570 0.402034 0.082 Uiso 1 1 calc R U . . .
H10C H 0.922903 0.879067 0.359062 0.082 Uiso 1 1 calc R U . . .
C11 C 0.89544(17) 0.88556(19) 0.54408(18) 0.0329(8) Uani 1 1 d . . . . .
C12 C 0.9431(2) 0.9098(2) 0.5396(2) 0.0460(11) Uani 1 1 d . . . . .
H12 H 0.964723 0.880330 0.526318 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9602(2) 0.9767(3) 0.5543(3) 0.0609(14) Uani 1 1 d . . . . .
H13 H 0.993294 0.992566 0.551176 0.073 Uiso 1 1 calc R U . . .
C14 C 0.9290(3) 1.0199(3) 0.5732(3) 0.0710(17) Uani 1 1 d . . . . .
H14 H 0.940325 1.065743 0.582713 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8810(3) 0.9961(3) 0.5783(3) 0.0776(19) Uani 1 1 d . . . . .
H15 H 0.859255 1.025480 0.591480 0.093 Uiso 1 1 calc R U . . .
C16 C 0.8652(2) 0.9293(2) 0.5640(3) 0.0552(13) Uani 1 1 d . . . . .
H16 H 0.832641 0.913040 0.568078 0.066 Uiso 1 1 calc R U . . .
C17 C 0.93937(16) 0.79374(18) 0.64090(17) 0.0288(8) Uani 1 1 d . . . . .
C18 C 0.99585(17) 0.8026(2) 0.65535(19) 0.0393(9) Uani 1 1 d . . . . .
H18 H 1.011057 0.789830 0.627223 0.047 Uiso 1 1 calc R U . . .
C19 C 1.0304(2) 0.8295(3) 0.7100(2) 0.0515(12) Uani 1 1 d . . . . .
H19 H 1.069287 0.833588 0.719768 0.062 Uiso 1 1 calc R U . . .
C20 C 1.0087(2) 0.8506(3) 0.7503(2) 0.0512(12) Uani 1 1 d . . . . .
H20 H 1.032065 0.870782 0.787294 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9533(2) 0.8421(3) 0.7366(2) 0.0591(14) Uani 1 1 d . . . . .
H21 H 0.938419 0.855170 0.764868 0.071 Uiso 1 1 calc R U . . .
C22 C 0.91835(19) 0.8148(3) 0.6822(2) 0.0504(12) Uani 1 1 d . . . . .
H22 H 0.879630 0.810408 0.673178 0.061 Uiso 1 1 calc R U . . .
C23 C 0.9257(2) 0.6475(3) 0.7086(2) 0.0544(13) Uani 1 1 d . . . . .
H23A H 0.892083 0.669274 0.708921 0.082 Uiso 1 1 calc R U . . .
H23B H 0.957311 0.678787 0.725199 0.082 Uiso 1 1 calc R U . . .
H23C H 0.933578 0.606154 0.732986 0.082 Uiso 1 1 calc R U . . .
C24 C 0.85686(18) 0.5602(2) 0.6026(2) 0.0424(10) Uani 1 1 d . . . . .
H24A H 0.822045 0.580774 0.600673 0.064 Uiso 1 1 calc R U . . .
H24B H 0.866539 0.521728 0.630445 0.064 Uiso 1 1 calc R U . . .
H24C H 0.852049 0.544278 0.562590 0.064 Uiso 1 1 calc R U . . .
C25 C 0.97998(17) 0.5833(2) 0.6294(2) 0.0370(9) Uani 1 1 d . . . . .
C26 C 0.9722(2) 0.5611(2) 0.5663(2) 0.0497(12) Uani 1 1 d . . . . .
H26A H 0.940657 0.529727 0.550303 0.074 Uiso 1 1 calc R U . . .
H26B H 1.006161 0.538389 0.567850 0.074 Uiso 1 1 calc R U . . .
H26C H 0.964949 0.601049 0.540200 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9926(2) 0.5201(2) 0.6701(3) 0.0554(13) Uani 1 1 d . . . . .
H27A H 1.000584 0.534160 0.711398 0.083 Uiso 1 1 calc R U . . .
H27B H 1.024986 0.496259 0.668729 0.083 Uiso 1 1 calc R U . . .
H27C H 0.960212 0.489776 0.656021 0.083 Uiso 1 1 calc R U . . .
C28 C 1.03045(18) 0.6307(2) 0.6527(3) 0.0534(12) Uani 1 1 d . . . . .
H28A H 1.024268 0.669089 0.625155 0.080 Uiso 1 1 calc R U . . .
H28B H 1.063876 0.605866 0.655508 0.080 Uiso 1 1 calc R U . . .
H28C H 1.035530 0.647612 0.692537 0.080 Uiso 1 1 calc R U . . .
C29 C 0.57929(18) 0.7701(2) 0.5249(2) 0.0454(11) Uani 1 1 d . . . . .
C30 C 0.60719(19) 0.7988(2) 0.5827(3) 0.0529(14) Uani 1 1 d . . . . .
C31 C 0.62697(18) 0.7451(2) 0.6257(2) 0.0439(11) Uani 1 1 d . . . . .
C32 C 0.61066(17) 0.6826(2) 0.5928(2) 0.0379(9) Uani 1 1 d . . . . .
C33 C 0.58173(16) 0.6981(2) 0.5308(2) 0.0397(10) Uani 1 1 d . . . . .
C34 C 0.5484(2) 0.8085(3) 0.4678(3) 0.0712(17) Uani 1 1 d . . . . .
H34A H 0.511498 0.821272 0.465833 0.107 Uiso 1 1 calc R U . . .
H34B H 0.544301 0.779703 0.433387 0.107 Uiso 1 1 calc R U . . .
H34C H 0.569385 0.849451 0.467033 0.107 Uiso 1 1 calc R U . . .
C35 C 0.6116(3) 0.8731(2) 0.5977(4) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.610471 0.899401 0.562986 0.116 Uiso 1 1 calc R U . . .
H35B H 0.646899 0.881865 0.631872 0.116 Uiso 1 1 calc R U . . .
H35C H 0.580447 0.886538 0.608108 0.116 Uiso 1 1 calc R U . . .
C36 C 0.6558(2) 0.7530(3) 0.6914(3) 0.0665(16) Uani 1 1 d . . . . .
H36A H 0.674734 0.710528 0.708928 0.100 Uiso 1 1 calc R U . . .
H36B H 0.628422 0.764016 0.708346 0.100 Uiso 1 1 calc R U . . .
H36C H 0.683212 0.789690 0.700391 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6198(2) 0.6133(2) 0.6200(2) 0.0497(12) Uani 1 1 d . . . . .
H37A H 0.628306 0.581593 0.593703 0.075 Uiso 1 1 calc R U . . .
H37B H 0.586101 0.598404 0.624897 0.075 Uiso 1 1 calc R U . . .
H37C H 0.651140 0.614578 0.659284 0.075 Uiso 1 1 calc R U . . .
C38 C 0.55437(19) 0.6477(2) 0.4817(2) 0.0504(12) Uani 1 1 d . . . . .
H38A H 0.548500 0.668391 0.442962 0.076 Uiso 1 1 calc R U . . .
H38B H 0.518368 0.634158 0.481944 0.076 Uiso 1 1 calc R U . . .
H38C H 0.578331 0.607729 0.488126 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5764(2) 0.6917(3) 0.3145(3) 0.0674(16) Uani 1 1 d . . . . .
H39A H 0.583679 0.727884 0.290186 0.081 Uiso 1 1 calc R U . . .
H39B H 0.587025 0.708506 0.355949 0.081 Uiso 1 1 calc R U . . .
C40 C 0.5164(3) 0.6711(4) 0.2878(4) 0.093(2) Uani 1 1 d . . . . .
H40A H 0.492303 0.709658 0.266717 0.111 Uiso 1 1 calc R U . . .
H40B H 0.504308 0.654262 0.319191 0.111 Uiso 1 1 calc R U . . .
C41 C 0.5141(3) 0.6154(4) 0.2445(4) 0.096(2) Uani 1 1 d . . . . .
H41A H 0.490904 0.577259 0.248088 0.116 Uiso 1 1 calc R U . . .
H41B H 0.497829 0.632533 0.202782 0.116 Uiso 1 1 calc R U . . .
C42 C 0.5725(2) 0.5928(4) 0.2606(3) 0.0732(17) Uani 1 1 d . . . . .
H42A H 0.576221 0.543567 0.269466 0.088 Uiso 1 1 calc R U . . .
H42B H 0.584352 0.601919 0.227267 0.088 Uiso 1 1 calc R U . . .
C43 C 0.8564(2) 0.3326(3) 0.5750(2) 0.0522(13) Uani 1 1 d . . . . .
H43A H 0.878191 0.315443 0.615496 0.078 Uiso 1 1 calc R U . . .
H43B H 0.816598 0.325214 0.565161 0.078 Uiso 1 1 calc R U . . .
H43C H 0.863427 0.381244 0.573420 0.078 Uiso 1 1 calc R U . . .
C44 C 0.8565(2) 0.1954(2) 0.5203(3) 0.0572(13) Uani 1 1 d . . . . .
H44A H 0.874565 0.167452 0.499750 0.086 Uiso 1 1 calc R U . . .
H44B H 0.815911 0.191182 0.499569 0.086 Uiso 1 1 calc R U . . .
H44C H 0.868138 0.179920 0.561825 0.086 Uiso 1 1 calc R U . . .
C45 C 0.95641(18) 0.2919(2) 0.5484(2) 0.0407(10) Uani 1 1 d . . . . .
C46 C 0.9811(2) 0.2507(3) 0.6074(2) 0.0579(14) Uani 1 1 d . . . . .
H46A H 0.964391 0.266146 0.634883 0.087 Uiso 1 1 calc R U . . .
H46B H 1.021556 0.257551 0.625991 0.087 Uiso 1 1 calc R U . . .
H46C H 0.973026 0.202424 0.598597 0.087 Uiso 1 1 calc R U . . .
C47 C 0.97946(18) 0.2631(3) 0.5045(2) 0.0474(11) Uani 1 1 d . . . . .
H47A H 0.966998 0.216031 0.494852 0.071 Uiso 1 1 calc R U . . .
H47B H 1.020298 0.264467 0.522799 0.071 Uiso 1 1 calc R U . . .
H47C H 0.965892 0.290301 0.467722 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9760(2) 0.3661(3) 0.5620(3) 0.0601(14) Uani 1 1 d . . . . .
H48A H 0.961550 0.392575 0.524779 0.090 Uiso 1 1 calc R U . . .
H48B H 1.016849 0.367661 0.579203 0.090 Uiso 1 1 calc R U . . .
H48C H 0.962086 0.385372 0.590652 0.090 Uiso 1 1 calc R U . . .
C49 C 0.84175(15) 0.32999(18) 0.44528(18) 0.0300(8) Uani 1 1 d . . . . .
C50 C 0.82284(15) 0.30573(18) 0.38916(18) 0.0285(8) Uani 1 1 d . . . . .
C51 C 0.82572(17) 0.23069(19) 0.37656(19) 0.0329(8) Uani 1 1 d . . . . .
C52 C 0.7828(2) 0.1869(2) 0.3702(3) 0.0504(12) Uani 1 1 d . . . . .
H52 H 0.748254 0.204646 0.368064 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7889(2) 0.1176(2) 0.3668(3) 0.0594(14) Uani 1 1 d . . . . .
H53 H 0.758458 0.088124 0.361120 0.071 Uiso 1 1 calc R U . . .
C54 C 0.8396(2) 0.0914(2) 0.3718(2) 0.0510(12) Uani 1 1 d . . . . .
H54 H 0.844913 0.043619 0.372729 0.061 Uiso 1 1 calc R U . . .
C55 C 0.88195(19) 0.1337(2) 0.3755(2) 0.0422(10) Uani 1 1 d . . . . .
H55 H 0.916137 0.115615 0.376850 0.051 Uiso 1 1 calc R U . . .
C56 C 0.87507(17) 0.2038(2) 0.37720(19) 0.0353(9) Uani 1 1 d . . . . .
H56 H 0.904374 0.233336 0.378818 0.042 Uiso 1 1 calc R U . . .
C57 C 0.79605(15) 0.35243(18) 0.33560(18) 0.0287(8) Uani 1 1 d . . . . .
C58 C 0.77797(17) 0.32142(19) 0.27408(18) 0.0337(8) Uani 1 1 d . . . . .
C59 C 0.7229(2) 0.3004(2) 0.2425(2) 0.0504(12) Uani 1 1 d . . . . .
H59 H 0.697287 0.302181 0.261354 0.060 Uiso 1 1 calc R U . . .
C60 C 0.7053(2) 0.2771(3) 0.1841(2) 0.0618(14) Uani 1 1 d . . . . .
H60 H 0.667711 0.263280 0.163007 0.074 Uiso 1 1 calc R U . . .
C61 C 0.7425(3) 0.2738(3) 0.1568(3) 0.0658(15) Uani 1 1 d . . . . .
H61 H 0.730403 0.258409 0.116513 0.079 Uiso 1 1 calc R U . . .
C62 C 0.7962(3) 0.2927(3) 0.1873(3) 0.0630(15) Uani 1 1 d . . . . .
H62 H 0.821647 0.289794 0.168281 0.076 Uiso 1 1 calc R U . . .
C63 C 0.8146(2) 0.3160(2) 0.2456(2) 0.0466(11) Uani 1 1 d . . . . .
H63 H 0.852640 0.328361 0.266407 0.056 Uiso 1 1 calc R U . . .
C64 C 0.78861(15) 0.41942(19) 0.34375(17) 0.0286(8) Uani 1 1 d . . . . .
C65 C 0.7020(2) 0.4649(2) 0.2161(2) 0.0456(10) Uani 1 1 d . . . . .
H65A H 0.687055 0.505529 0.191804 0.068 Uiso 1 1 calc R U . . .
H65B H 0.672459 0.442603 0.224679 0.068 Uiso 1 1 calc R U . . .
H65C H 0.716162 0.433520 0.194059 0.068 Uiso 1 1 calc R U . . .
C66 C 0.72855(18) 0.55162(19) 0.3246(2) 0.0362(9) Uani 1 1 d . . . . .
H66A H 0.697955 0.529705 0.331523 0.054 Uiso 1 1 calc R U . . .
H66B H 0.714193 0.590974 0.298261 0.054 Uiso 1 1 calc R U . . .
H66C H 0.757085 0.566544 0.362980 0.054 Uiso 1 1 calc R U . . .
C67 C 0.81632(17) 0.5363(2) 0.27130(19) 0.0351(9) Uani 1 1 d . . . . .
C68 C 0.7906(2) 0.6010(3) 0.2361(3) 0.0575(14) Uani 1 1 d . . . . .
H68A H 0.758412 0.588965 0.199559 0.086 Uiso 1 1 calc R U . . .
H68B H 0.818449 0.624405 0.225328 0.086 Uiso 1 1 calc R U . . .
H68C H 0.778624 0.630918 0.260962 0.086 Uiso 1 1 calc R U . . .
C69 C 0.8384(2) 0.4930(3) 0.2336(2) 0.0538(13) Uani 1 1 d . . . . .
H69A H 0.859026 0.454238 0.257328 0.081 Uiso 1 1 calc R U . . .
H69B H 0.863358 0.520386 0.221169 0.081 Uiso 1 1 calc R U . . .
H69C H 0.807155 0.476619 0.197945 0.081 Uiso 1 1 calc R U . . .
C70 C 0.86474(18) 0.5566(2) 0.3295(2) 0.0433(10) Uani 1 1 d . . . . .
H70A H 0.850607 0.584158 0.354010 0.065 Uiso 1 1 calc R U . . .
H70B H 0.891987 0.582996 0.319963 0.065 Uiso 1 1 calc R U . . .
H70C H 0.882647 0.515687 0.351696 0.065 Uiso 1 1 calc R U . . .
C71 C 0.53121(17) 0.4210(2) 0.4087(2) 0.0386(9) Uani 1 1 d . . . . .
C72 C 0.56303(17) 0.4060(2) 0.4711(2) 0.0361(9) Uani 1 1 d . . . . .
C73 C 0.56766(18) 0.3344(2) 0.4776(2) 0.0410(10) Uani 1 1 d . . . . .
C74 C 0.53987(19) 0.3045(2) 0.4200(2) 0.0477(12) Uani 1 1 d . . . . .
C75 C 0.51726(18) 0.3581(2) 0.3776(2) 0.0457(11) Uani 1 1 d . . . . .
C76 C 0.51217(19) 0.4894(2) 0.3821(2) 0.0486(11) Uani 1 1 d . . . . .
H76A H 0.540016 0.523503 0.404336 0.073 Uiso 1 1 calc R U . . .
H76B H 0.476499 0.500274 0.384482 0.073 Uiso 1 1 calc R U . . .
H76C H 0.507499 0.489404 0.340009 0.073 Uiso 1 1 calc R U . . .
C77 C 0.5840(2) 0.4568(2) 0.5214(2) 0.0483(11) Uani 1 1 d . . . . .
H77A H 0.616118 0.437822 0.554682 0.072 Uiso 1 1 calc R U . . .
H77B H 0.554324 0.467310 0.535089 0.072 Uiso 1 1 calc R U . . .
H77C H 0.595271 0.498429 0.507048 0.072 Uiso 1 1 calc R U . . .
C78 C 0.5939(2) 0.2965(3) 0.5361(3) 0.0587(14) Uani 1 1 d . . . . .
H78A H 0.565808 0.288436 0.552691 0.088 Uiso 1 1 calc R U . . .
H78B H 0.624478 0.323514 0.564472 0.088 Uiso 1 1 calc R U . . .
H78C H 0.608419 0.252940 0.529115 0.088 Uiso 1 1 calc R U . . .
C79 C 0.5317(2) 0.2302(3) 0.4073(3) 0.0683(17) Uani 1 1 d . . . . .
H79A H 0.493321 0.217781 0.400477 0.102 Uiso 1 1 calc R U . . .
H79B H 0.557684 0.204709 0.441681 0.102 Uiso 1 1 calc R U . . .
H79C H 0.538712 0.219430 0.371544 0.102 Uiso 1 1 calc R U . . .
C80 C 0.4824(2) 0.3484(3) 0.3131(3) 0.0664(16) Uani 1 1 d . . . . .
H80A H 0.500912 0.316496 0.295916 0.100 Uiso 1 1 calc R U . . .
H80B H 0.477304 0.392055 0.292252 0.100 Uiso 1 1 calc R U . . .
H80C H 0.446006 0.330127 0.308283 0.100 Uiso 1 1 calc R U . . .
C81 C 0.7818(3) 0.4992(3) 0.6960(3) 0.0750(18) Uani 1 1 d . . . . .
H81A H 0.758691 0.500378 0.719918 0.090 Uiso 1 1 calc R U . . .
H81B H 0.792379 0.546182 0.690404 0.090 Uiso 1 1 calc R U . . .
C82 C 0.8333(3) 0.4546(4) 0.7259(3) 0.088(2) Uani 1 1 d . . . . .
H82A H 0.862184 0.464405 0.710144 0.106 Uiso 1 1 calc R U . . .
H82B H 0.849579 0.460438 0.770023 0.106 Uiso 1 1 calc R U . . .
C83 C 0.8092(3) 0.3846(4) 0.7082(3) 0.097(2) Uani 1 1 d . . . . .
H83A H 0.835870 0.354509 0.700391 0.117 Uiso 1 1 calc R U . . .
H83B H 0.799660 0.364215 0.740254 0.117 Uiso 1 1 calc R U . . .
C84 C 0.7587(2) 0.3950(3) 0.6533(2) 0.0594(14) Uani 1 1 d . . . . .
H84A H 0.761826 0.369981 0.619424 0.071 Uiso 1 1 calc R U . . .
H84B H 0.725491 0.378257 0.659125 0.071 Uiso 1 1 calc R U . . .
C85 C 0.6421(4) 0.4557(4) 0.7074(4) 0.094(2) Uani 1 1 d . . . . .
H85 H 0.646678 0.474039 0.673410 0.113 Uiso 1 1 calc R U . . .
C86 C 0.6455(3) 0.4963(4) 0.7543(4) 0.101(3) Uani 1 1 d . . . . .
H86 H 0.648800 0.544017 0.751333 0.122 Uiso 1 1 calc R U . . .
C87 C 0.6441(3) 0.4682(5) 0.8072(4) 0.098(3) Uani 1 1 d . . . . .
H87 H 0.648218 0.496074 0.840625 0.118 Uiso 1 1 calc R U . . .
C88 C 0.6365(3) 0.3973(5) 0.8091(4) 0.093(2) Uani 1 1 d . . . . .
H88 H 0.635664 0.376866 0.844149 0.111 Uiso 1 1 calc R U . . .
C89 C 0.6304(3) 0.3589(4) 0.7612(4) 0.0815(19) Uani 1 1 d . . . . .
H89 H 0.624953 0.311347 0.762132 0.098 Uiso 1 1 calc R U . . .
C90 C 0.6321(3) 0.3890(4) 0.7105(4) 0.095(2) Uani 1 1 d . . . . .
H90 H 0.625886 0.361417 0.676382 0.114 Uiso 1 1 calc R U . . .
C94A C 0.6733(5) 0.0899(4) 0.5523(4) 0.0718(18) Uani 0.599(12) 1 d G U P B 2
H94A H 0.655867 0.103251 0.578327 0.086 Uiso 0.599(12) 1 calc R U P B 2
C95A C 0.6917(4) 0.0236(4) 0.5535(3) 0.0683(19) Uani 0.599(12) 1 d G U P B 2
H95A H 0.686886 -0.008483 0.580227 0.082 Uiso 0.599(12) 1 calc R U P B 2
C96A C 0.7173(3) 0.0041(3) 0.5154(4) 0.0697(19) Uani 0.599(12) 1 d G U P B 2
H96A H 0.729853 -0.041249 0.516215 0.084 Uiso 0.599(12) 1 calc R U P B 2
C91A C 0.7244(4) 0.0510(4) 0.4763(4) 0.0725(19) Uani 0.599(12) 1 d G U P B 2
H91A H 0.741802 0.037717 0.450304 0.087 Uiso 0.599(12) 1 calc R U P B 2
C92A C 0.7059(4) 0.1174(4) 0.4752(3) 0.0711(18) Uani 0.599(12) 1 d G U P B 2
H92A H 0.710784 0.149451 0.448404 0.085 Uiso 0.599(12) 1 calc R U P B 2
C93A C 0.6804(4) 0.1369(3) 0.5132(4) 0.0716(18) Uani 0.599(12) 1 d G U P B 2
H93A H 0.667816 0.182219 0.512415 0.086 Uiso 0.599(12) 1 calc R U P B 2
C94B C 0.6465(6) 0.1009(6) 0.5259(7) 0.071(2) Uani 0.401(12) 1 d G U P B 1
H94B H 0.614888 0.115693 0.532742 0.085 Uiso 0.401(12) 1 calc R U P B 1
C95B C 0.6721(6) 0.0397(6) 0.5499(5) 0.074(2) Uani 0.401(12) 1 d G U P B 1
H95B H 0.657906 0.012583 0.573025 0.089 Uiso 0.401(12) 1 calc R U P B 1
C96B C 0.7183(5) 0.0180(5) 0.5399(6) 0.074(2) Uani 0.401(12) 1 d G U P B 1
H96B H 0.735787 -0.023814 0.556266 0.089 Uiso 0.401(12) 1 calc R U P B 1
C91B C 0.7390(5) 0.0577(6) 0.5060(7) 0.075(2) Uani 0.401(12) 1 d G U P B 1
H91B H 0.770650 0.042898 0.499224 0.090 Uiso 0.401(12) 1 calc R U P B 1
C92B C 0.7135(5) 0.1189(6) 0.4821(5) 0.072(2) Uani 0.401(12) 1 d G U P B 1
H92B H 0.727633 0.146008 0.458941 0.087 Uiso 0.401(12) 1 calc R U P B 1
C93B C 0.6672(6) 0.1405(5) 0.4921(6) 0.071(2) Uani 0.401(12) 1 d G U P B 1
H93B H 0.649752 0.182407 0.475699 0.086 Uiso 0.401(12) 1 calc R U P B 1
C100 C 0.4474(5) 0.5089(7) 0.0877(7) 0.121(3) Uani 0.446(7) 1 d G U P A 2
H100 H 0.412249 0.529809 0.078481 0.145 Uiso 0.446(7) 1 calc R U P A 2
C101 C 0.4731(6) 0.4736(8) 0.1413(6) 0.120(3) Uani 0.446(7) 1 d G U P A 2
H101 H 0.455436 0.470516 0.168675 0.144 Uiso 0.446(7) 1 calc R U P A 2
C102 C 0.5246(7) 0.4430(7) 0.1548(5) 0.120(3) Uani 0.446(7) 1 d G U P A 2
H102 H 0.542127 0.418942 0.191391 0.144 Uiso 0.446(7) 1 calc R U P A 2
C97A C 0.5504(5) 0.4476(6) 0.1147(7) 0.119(3) Uani 0.446(7) 1 d G U P A 2
H97A H 0.585632 0.426661 0.123913 0.143 Uiso 0.446(7) 1 calc R U P A 2
C98A C 0.5248(6) 0.4828(7) 0.0611(6) 0.118(3) Uani 0.446(7) 1 d G U P A 2
H98A H 0.542446 0.485953 0.033718 0.142 Uiso 0.446(7) 1 calc R U P A 2
C99A C 0.4733(6) 0.5135(7) 0.0476(5) 0.120(3) Uani 0.446(7) 1 d G U P A 2
H99A H 0.455755 0.537528 0.011001 0.144 Uiso 0.446(7) 1 calc R U P A 2
Li1 Li 0.8051(3) 0.7553(4) 0.5441(3) 0.0365(15) Uani 1 1 d . . . . .
Li2 Li 0.6675(3) 0.5978(4) 0.3778(3) 0.0425(17) Uani 1 1 d . . . . .
Li3 Li 0.7482(4) 0.5107(4) 0.5705(4) 0.053(2) Uani 1 1 d . . . . .
Li4 Li 0.7433(3) 0.3593(4) 0.3927(3) 0.0372(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 As5 2.9171(5) . ?
Pb1 C1 2.341(4) . ?
Pb1 C4 2.334(4) . ?
Pb1 Li1 2.842(6) . ?
Pb2 As10 2.9132(4) . ?
Pb2 C49 2.334(4) . ?
Pb2 C64 2.338(4) . ?
Pb2 Li4 2.866(7) . ?
As1 As2 2.3983(7) . ?
As1 As5 2.3981(6) . ?
As1 Fe1 2.3686(7) . ?
As1 Li3 2.632(8) . ?
As2 As3 2.3756(7) . ?
As2 Fe1 2.4651(8) . ?
As2 Li1 2.975(7) . ?
As3 As4 2.4037(7) . ?
As3 Fe1 2.4385(7) . ?
As3 Li1 2.630(6) . ?
As4 As5 2.4421(6) . ?
As4 Fe1 2.4049(7) . ?
As4 Li1 2.973(7) . ?
As5 Li1 2.663(7) . ?
As5 Li2 2.605(8) . ?
As6 As7 2.4005(7) . ?
As6 As10 2.3952(7) . ?
As6 Fe2 2.3690(7) . ?
As6 Li2 2.696(8) . ?
As7 As8 2.3663(8) . ?
As7 Fe2 2.4708(7) . ?
As7 Li4 3.001(7) . ?
As8 As9 2.4100(7) . ?
As8 Fe2 2.4414(7) . ?
As8 Li4 2.675(7) . ?
As9 As10 2.4326(6) . ?
As9 Fe2 2.3989(8) . ?
As9 Li4 2.957(7) . ?
As10 Li3 2.582(8) . ?
As10 Li4 2.632(7) . ?
Fe1 C29 2.106(4) . ?
Fe1 C30 2.133(4) . ?
Fe1 C31 2.121(4) . ?
Fe1 C32 2.063(4) . ?
Fe1 C33 2.054(4) . ?
Fe2 C71 2.065(4) . ?
Fe2 C72 2.053(4) . ?
Fe2 C73 2.113(4) . ?
Fe2 C74 2.144(4) . ?
Fe2 C75 2.114(4) . ?
Si1 C1 1.868(4) . ?
Si1 C5 1.888(5) . ?
Si1 C6 1.856(5) . ?
Si1 C7 1.895(4) . ?
Si2 C4 1.870(4) . ?
Si2 C23 1.875(5) . ?
Si2 C24 1.884(4) . ?
Si2 C25 1.903(4) . ?
Si3 C43 1.876(4) . ?
Si3 C44 1.875(5) . ?
Si3 C45 1.907(4) . ?
Si3 C49 1.878(4) . ?
Si4 C64 1.868(4) . ?
Si4 C65 1.868(5) . ?
Si4 C66 1.881(4) . ?
Si4 C67 1.911(4) . ?
O1 C39 1.418(6) . ?
O1 C42 1.465(7) . ?
O1 Li2 1.855(8) . ?
O2 C81 1.397(7) . ?
O2 C84 1.445(6) . ?
O2 Li3 1.868(8) . ?
C1 C2 1.344(6) . ?
C1 Li1 2.388(8) . ?
C98B H98B 0.9500 . ?
C98B C99B 1.3900 . ?
C98B C97B 1.3900 . ?
C99B H99B 0.9500 . ?
C99B C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C97B 1.3900 . ?
C97B H97B 0.9500 . ?
C2 C3 1.524(5) . ?
C2 C11 1.510(5) . ?
C2 Li1 2.363(8) . ?
C3 C4 1.364(5) . ?
C3 C17 1.499(5) . ?
C3 Li1 2.352(8) . ?
C4 Li1 2.335(8) . ?
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 1.549(6) . ?
C7 C9 1.534(6) . ?
C7 C10 1.528(7) . ?
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 1.378(6) . ?
C11 C16 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
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 1.527(6) . ?
C25 C27 1.542(6) . ?
C25 C28 1.530(6) . ?
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 1.419(7) . ?
C29 C33 1.425(6) . ?
C29 C34 1.501(7) . ?
C30 C31 1.431(7) . ?
C30 C35 1.502(6) . ?
C31 C32 1.438(6) . ?
C31 C36 1.477(7) . ?
C32 C33 1.426(7) . ?
C32 C37 1.492(6) . ?
C33 C38 1.496(6) . ?
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 1.496(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.504(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.488(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.546(7) . ?
C45 C47 1.527(6) . ?
C45 C48 1.542(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.340(5) . ?
C49 Li4 2.444(8) . ?
C50 C51 1.518(5) . ?
C50 C57 1.519(5) . ?
C50 Li4 2.363(7) . ?
C51 C52 1.374(6) . ?
C51 C56 1.388(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.506(5) . ?
C57 C64 1.360(5) . ?
C57 Li4 2.315(7) . ?
C58 C59 1.397(6) . ?
C58 C63 1.390(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.353(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(7) . ?
C63 H63 0.9500 . ?
C64 Li4 2.310(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.532(6) . ?
C67 C69 1.523(6) . ?
C67 C70 1.529(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.441(6) . ?
C71 C75 1.421(6) . ?
C71 C76 1.492(6) . ?
C72 C73 1.420(6) . ?
C72 C77 1.503(6) . ?
C73 C74 1.423(7) . ?
C73 C78 1.508(7) . ?
C74 C75 1.428(7) . ?
C74 C79 1.494(6) . ?
C75 C80 1.481(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.529(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.507(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.471(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85 0.9500 . ?
C85 C86 1.366(11) . ?
C85 C90 1.349(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.413(11) . ?
C87 H87 0.9500 . ?
C87 C88 1.413(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.343(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.381(10) . ?
C90 H90 0.9500 . ?
C94A H94A 0.9500 . ?
C94A C95A 1.3900 . ?
C94A C93A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C96A H96A 0.9500 . ?
C96A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C94B H94B 0.9500 . ?
C94B C95B 1.3900 . ?
C94B C93B 1.3900 . ?
C95B H95B 0.9500 . ?
C95B C96B 1.3900 . ?
C96B H96B 0.9500 . ?
C96B C91B 1.3900 . ?
C91B H91B 0.9500 . ?
C91B C92B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C100 C99A 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C97A 1.3900 . ?
C97A H97A 0.9500 . ?
C97A C98A 1.3900 . ?
C98A H98A 0.9500 . ?
C98A C99A 1.3900 . ?
C99A H99A 0.9500 . ?

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 Pb1 As5 90.15(9) . . ?
C1 Pb1 Li1 53.81(17) . . ?
C4 Pb1 As5 97.42(8) . . ?
C4 Pb1 C1 76.73(13) . . ?
C4 Pb1 Li1 52.50(17) . . ?
Li1 Pb1 As5 55.05(14) . . ?
C49 Pb2 As10 89.53(9) . . ?
C49 Pb2 C64 76.67(13) . . ?
C49 Pb2 Li4 54.94(17) . . ?
C64 Pb2 As10 96.57(8) . . ?
C64 Pb2 Li4 51.50(16) . . ?
Li4 Pb2 As10 54.19(13) . . ?
As2 As1 Li3 118.0(2) . . ?
As5 As1 As2 107.82(2) . . ?
As5 As1 Li3 102.83(18) . . ?
Fe1 As1 As2 62.28(2) . . ?
Fe1 As1 As5 97.35(2) . . ?
Fe1 As1 Li3 158.09(19) . . ?
As1 As2 Fe1 58.27(2) . . ?
As1 As2 Li1 78.49(13) . . ?
As3 As2 As1 99.60(2) . . ?
As3 As2 Fe1 60.46(2) . . ?
As3 As2 Li1 57.57(13) . . ?
Fe1 As2 Li1 92.32(14) . . ?
As2 As3 As4 100.23(2) . . ?
As2 As3 Fe1 61.59(2) . . ?
As2 As3 Li1 72.75(16) . . ?
As4 As3 Fe1 59.55(2) . . ?
As4 As3 Li1 72.24(16) . . ?
Fe1 As3 Li1 101.99(15) . . ?
As3 As4 As5 107.67(2) . . ?
As3 As4 Fe1 60.94(2) . . ?
As3 As4 Li1 57.40(13) . . ?
As5 As4 Li1 57.92(13) . . ?
Fe1 As4 As5 95.21(2) . . ?
Fe1 As4 Li1 93.63(14) . . ?
As1 As5 Pb1 120.24(2) . . ?
As1 As5 As4 82.88(2) . . ?
As1 As5 Li1 85.13(15) . . ?
As1 As5 Li2 108.13(17) . . ?
As4 As5 Pb1 122.605(19) . . ?
As4 As5 Li1 71.08(15) . . ?
As4 As5 Li2 112.68(16) . . ?
Li1 As5 Pb1 61.05(14) . . ?
Li2 As5 Pb1 108.06(17) . . ?
Li2 As5 Li1 166.4(2) . . ?
As7 As6 Li2 114.77(16) . . ?
As10 As6 As7 108.04(2) . . ?
As10 As6 Li2 101.78(16) . . ?
Fe2 As6 As7 62.40(2) . . ?
Fe2 As6 As10 96.69(2) . . ?
Fe2 As6 Li2 161.05(16) . . ?
As6 As7 Fe2 58.18(2) . . ?
As6 As7 Li4 77.51(13) . . ?
As8 As7 As6 100.00(3) . . ?
As8 As7 Fe2 60.58(2) . . ?
As8 As7 Li4 58.36(14) . . ?
Fe2 As7 Li4 91.79(13) . . ?
As7 As8 As9 100.18(2) . . ?
As7 As8 Fe2 61.83(2) . . ?
As7 As8 Li4 72.77(16) . . ?
As9 As8 Fe2 59.27(2) . . ?
As9 As8 Li4 70.89(15) . . ?
Fe2 As8 Li4 100.84(15) . . ?
As8 As9 As10 108.22(2) . . ?
As8 As9 Li4 58.74(14) . . ?
As10 As9 Li4 57.49(14) . . ?
Fe2 As9 As8 61.02(2) . . ?
Fe2 As9 As10 94.91(2) . . ?
Fe2 As9 Li4 94.35(14) . . ?
As6 As10 Pb2 120.75(2) . . ?
As6 As10 As9 83.36(2) . . ?
As6 As10 Li3 100.1(2) . . ?
As6 As10 Li4 85.39(16) . . ?
As9 As10 Pb2 123.338(19) . . ?
As9 As10 Li3 106.53(19) . . ?
As9 As10 Li4 71.30(15) . . ?
Li3 As10 Pb2 116.4(2) . . ?
Li3 As10 Li4 173.9(2) . . ?
Li4 As10 Pb2 61.98(14) . . ?
As1 Fe1 As2 59.45(2) . . ?
As1 Fe1 As3 98.66(2) . . ?
As1 Fe1 As4 84.30(2) . . ?
As3 Fe1 As2 57.95(2) . . ?
As4 Fe1 As2 97.71(2) . . ?
As4 Fe1 As3 59.50(2) . . ?
C29 Fe1 As1 139.03(13) . . ?
C29 Fe1 As2 159.24(14) . . ?
C29 Fe1 As3 115.83(12) . . ?
C29 Fe1 As4 94.32(14) . . ?
C29 Fe1 C30 39.1(2) . . ?
C29 Fe1 C31 66.51(19) . . ?
C30 Fe1 As1 161.31(13) . . ?
C30 Fe1 As2 120.15(16) . . ?
C30 Fe1 As3 95.50(12) . . ?
C30 Fe1 As4 113.53(15) . . ?
C31 Fe1 As1 123.25(13) . . ?
C31 Fe1 As2 95.93(13) . . ?
C31 Fe1 As3 109.64(12) . . ?
C31 Fe1 As4 152.40(13) . . ?
C31 Fe1 C30 39.32(19) . . ?
C32 Fe1 As1 95.28(11) . . ?
C32 Fe1 As2 107.27(13) . . ?
C32 Fe1 As3 148.31(13) . . ?
C32 Fe1 As4 150.75(13) . . ?
C32 Fe1 C29 67.03(18) . . ?
C32 Fe1 C30 66.51(16) . . ?
C32 Fe1 C31 40.18(16) . . ?
C33 Fe1 As1 102.62(11) . . ?
C33 Fe1 As2 144.95(13) . . ?
C33 Fe1 As3 155.68(12) . . ?
C33 Fe1 As4 110.93(14) . . ?
C33 Fe1 C29 40.05(16) . . ?
C33 Fe1 C30 66.73(17) . . ?
C33 Fe1 C31 67.69(18) . . ?
C33 Fe1 C32 40.52(18) . . ?
As6 Fe2 As7 59.42(2) . . ?
As6 Fe2 As8 98.76(2) . . ?
As6 Fe2 As9 84.65(2) . . ?
As8 Fe2 As7 57.59(2) . . ?
As9 Fe2 As7 97.58(2) . . ?
As9 Fe2 As8 59.72(2) . . ?
C71 Fe2 As6 94.59(12) . . ?
C71 Fe2 As7 107.18(12) . . ?
C71 Fe2 As8 148.27(13) . . ?
C71 Fe2 As9 150.77(13) . . ?
C71 Fe2 C73 67.25(17) . . ?
C71 Fe2 C74 66.60(17) . . ?
C71 Fe2 C75 39.73(16) . . ?
C72 Fe2 As6 102.12(11) . . ?
C72 Fe2 As7 145.16(13) . . ?
C72 Fe2 As8 156.01(12) . . ?
C72 Fe2 As9 110.55(13) . . ?
C72 Fe2 C71 40.97(17) . . ?
C72 Fe2 C73 39.83(16) . . ?
C72 Fe2 C74 66.58(16) . . ?
C72 Fe2 C75 67.21(17) . . ?
C73 Fe2 As6 138.45(12) . . ?
C73 Fe2 As7 159.80(13) . . ?
C73 Fe2 As8 116.42(12) . . ?
C73 Fe2 As9 94.19(13) . . ?
C73 Fe2 C74 39.04(18) . . ?
C73 Fe2 C75 66.06(19) . . ?
C74 Fe2 As6 160.82(14) . . ?
C74 Fe2 As7 120.78(14) . . ?
C74 Fe2 As8 96.07(11) . . ?
C74 Fe2 As9 113.48(15) . . ?
C75 Fe2 As6 123.00(15) . . ?
C75 Fe2 As7 96.91(13) . . ?
C75 Fe2 As8 110.37(12) . . ?
C75 Fe2 As9 152.35(14) . . ?
C75 Fe2 C74 39.2(2) . . ?
C1 Si1 C5 109.0(2) . . ?
C1 Si1 C7 112.33(19) . . ?
C5 Si1 C7 105.7(2) . . ?
C6 Si1 C1 113.0(2) . . ?
C6 Si1 C5 105.8(3) . . ?
C6 Si1 C7 110.5(2) . . ?
C4 Si2 C23 115.31(19) . . ?
C4 Si2 C24 104.69(19) . . ?
C4 Si2 C25 112.54(17) . . ?
C23 Si2 C24 107.2(2) . . ?
C23 Si2 C25 109.2(2) . . ?
C24 Si2 C25 107.43(18) . . ?
C43 Si3 C45 106.8(2) . . ?
C43 Si3 C49 107.13(19) . . ?
C44 Si3 C43 106.9(2) . . ?
C44 Si3 C45 109.0(2) . . ?
C44 Si3 C49 114.3(2) . . ?
C49 Si3 C45 112.16(18) . . ?
C64 Si4 C66 105.30(17) . . ?
C64 Si4 C67 113.03(17) . . ?
C65 Si4 C64 115.34(19) . . ?
C65 Si4 C66 105.4(2) . . ?
C65 Si4 C67 109.5(2) . . ?
C66 Si4 C67 107.66(18) . . ?
C39 O1 C42 107.6(4) . . ?
C39 O1 Li2 126.1(4) . . ?
C42 O1 Li2 124.4(4) . . ?
C81 O2 C84 106.1(4) . . ?
C81 O2 Li3 119.2(4) . . ?
C84 O2 Li3 127.7(4) . . ?
Pb1 C1 Li1 73.90(19) . . ?
Si1 C1 Pb1 117.86(19) . . ?
Si1 C1 Li1 126.1(3) . . ?
C2 C1 Pb1 110.2(3) . . ?
C2 C1 Si1 131.5(3) . . ?
C2 C1 Li1 72.6(3) . . ?
C99B C98B H98B 120.0 . . ?
C99B C98B C97B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
C98B C99B C1A 120.0 . . ?
C1A C99B H99B 120.0 . . ?
C99B C1A H1A 120.0 . . ?
C1B C1A C99B 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C97B 120.0 . . ?
C97B C1C H1C 120.0 . . ?
C98B C97B H97B 120.0 . . ?
C1C C97B C98B 120.0 . . ?
C1C C97B H97B 120.0 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 C11 124.4(3) . . ?
C1 C2 Li1 74.6(3) . . ?
C3 C2 Li1 70.8(3) . . ?
C11 C2 C3 114.6(3) . . ?
C11 C2 Li1 127.0(3) . . ?
C2 C3 Li1 71.5(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C17 123.2(3) . . ?
C4 C3 Li1 72.4(3) . . ?
C17 C3 C2 116.6(3) . . ?
C17 C3 Li1 125.4(3) . . ?
Pb1 C4 Li1 75.0(2) . . ?
Si2 C4 Pb1 119.53(18) . . ?
Si2 C4 Li1 128.1(2) . . ?
C3 C4 Pb1 110.0(2) . . ?
C3 C4 Si2 129.2(3) . . ?
C3 C4 Li1 73.8(3) . . ?
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 111.1(3) . . ?
C9 C7 Si1 108.9(3) . . ?
C9 C7 C8 107.9(4) . . ?
C10 C7 Si1 111.4(3) . . ?
C10 C7 C8 109.4(4) . . ?
C10 C7 C9 108.1(4) . . ?
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 120.4(4) . . ?
C12 C11 C16 118.2(4) . . ?
C16 C11 C2 121.4(4) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.9(5) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C3 120.1(3) . . ?
C22 C17 C3 122.0(4) . . ?
C22 C17 C18 117.9(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
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 111.4(3) . . ?
C26 C25 C27 108.8(4) . . ?
C26 C25 C28 107.4(4) . . ?
C27 C25 Si2 108.2(3) . . ?
C28 C25 Si2 112.2(3) . . ?
C28 C25 C27 108.8(4) . . ?
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 Fe1 71.5(3) . . ?
C30 C29 C33 108.2(4) . . ?
C30 C29 C34 126.1(4) . . ?
C33 C29 Fe1 68.0(2) . . ?
C33 C29 C34 125.5(5) . . ?
C34 C29 Fe1 129.8(3) . . ?
C29 C30 Fe1 69.4(2) . . ?
C29 C30 C31 108.8(4) . . ?
C29 C30 C35 126.1(5) . . ?
C31 C30 Fe1 69.9(2) . . ?
C31 C30 C35 124.9(5) . . ?
C35 C30 Fe1 130.3(3) . . ?
C30 C31 Fe1 70.8(3) . . ?
C30 C31 C32 106.7(4) . . ?
C30 C31 C36 126.3(5) . . ?
C32 C31 Fe1 67.7(2) . . ?
C32 C31 C36 126.9(5) . . ?
C36 C31 Fe1 128.8(3) . . ?
C31 C32 Fe1 72.1(2) . . ?
C31 C32 C37 125.3(4) . . ?
C33 C32 Fe1 69.4(2) . . ?
C33 C32 C31 108.6(4) . . ?
C33 C32 C37 126.0(4) . . ?
C37 C32 Fe1 127.0(3) . . ?
C29 C33 Fe1 71.9(2) . . ?
C29 C33 C32 107.7(4) . . ?
C29 C33 C38 126.3(5) . . ?
C32 C33 Fe1 70.1(2) . . ?
C32 C33 C38 125.8(4) . . ?
C38 C33 Fe1 127.7(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 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 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 H39A 110.7 . . ?
O1 C39 H39B 110.7 . . ?
O1 C39 C40 105.0(5) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C39 C40 C41 104.2(6) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 C40 106.4(6) . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O1 C42 C41 105.8(5) . . ?
O1 C42 H42A 110.6 . . ?
O1 C42 H42B 110.6 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
H42A C42 H42B 108.7 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si3 107.7(3) . . ?
C47 C45 Si3 113.1(3) . . ?
C47 C45 C46 108.4(4) . . ?
C47 C45 C48 108.2(4) . . ?
C48 C45 Si3 110.7(3) . . ?
C48 C45 C46 108.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Pb2 C49 Li4 73.65(19) . . ?
Si3 C49 Pb2 117.92(19) . . ?
Si3 C49 Li4 128.7(2) . . ?
C50 C49 Pb2 110.6(3) . . ?
C50 C49 Si3 131.0(3) . . ?
C50 C49 Li4 70.5(3) . . ?
C49 C50 C51 121.6(3) . . ?
C49 C50 C57 120.9(3) . . ?
C49 C50 Li4 77.2(3) . . ?
C51 C50 C57 117.4(3) . . ?
C51 C50 Li4 123.8(3) . . ?
C57 C50 Li4 69.3(3) . . ?
C52 C51 C50 122.1(3) . . ?
C52 C51 C56 118.3(4) . . ?
C56 C51 C50 119.3(3) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.9(4) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.5(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C50 C57 Li4 72.8(3) . . ?
C58 C57 C50 117.4(3) . . ?
C58 C57 Li4 126.2(3) . . ?
C64 C57 C50 120.5(3) . . ?
C64 C57 C58 122.1(3) . . ?
C64 C57 Li4 72.7(3) . . ?
C59 C58 C57 121.0(4) . . ?
C63 C58 C57 121.2(4) . . ?
C63 C58 C59 117.8(4) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9(5) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(5) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
Si4 C64 Pb2 118.24(18) . . ?
Si4 C64 Li4 127.8(3) . . ?
C57 C64 Pb2 109.8(3) . . ?
C57 C64 Si4 130.6(3) . . ?
C57 C64 Li4 73.1(3) . . ?
Li4 C64 Pb2 76.1(2) . . ?
Si4 C65 H65A 109.5 . . ?
Si4 C65 H65B 109.5 . . ?
Si4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si4 C66 H66A 109.5 . . ?
Si4 C66 H66B 109.5 . . ?
Si4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 Si4 108.5(3) . . ?
C69 C67 Si4 111.4(3) . . ?
C69 C67 C68 108.5(4) . . ?
C69 C67 C70 109.3(4) . . ?
C70 C67 Si4 110.7(3) . . ?
C70 C67 C68 108.5(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 Fe2 69.1(2) . . ?
C72 C71 C76 126.5(4) . . ?
C75 C71 Fe2 72.0(2) . . ?
C75 C71 C72 107.4(4) . . ?
C75 C71 C76 125.9(4) . . ?
C76 C71 Fe2 128.0(3) . . ?
C71 C72 Fe2 69.9(2) . . ?
C71 C72 C77 126.2(4) . . ?
C73 C72 Fe2 72.3(2) . . ?
C73 C72 C71 107.9(4) . . ?
C73 C72 C77 125.8(4) . . ?
C77 C72 Fe2 126.7(3) . . ?
C72 C73 Fe2 67.8(2) . . ?
C72 C73 C74 108.3(4) . . ?
C72 C73 C78 125.7(4) . . ?
C74 C73 Fe2 71.6(2) . . ?
C74 C73 C78 125.9(4) . . ?
C78 C73 Fe2 129.6(3) . . ?
C73 C74 Fe2 69.3(2) . . ?
C73 C74 C75 107.9(4) . . ?
C73 C74 C79 125.7(5) . . ?
C75 C74 Fe2 69.3(2) . . ?
C75 C74 C79 126.3(5) . . ?
C79 C74 Fe2 130.8(3) . . ?
C71 C75 Fe2 68.3(2) . . ?
C71 C75 C74 108.4(4) . . ?
C71 C75 C80 126.6(5) . . ?
C74 C75 Fe2 71.5(3) . . ?
C74 C75 C80 124.9(5) . . ?
C80 C75 Fe2 128.8(3) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O2 C81 H81A 111.2 . . ?
O2 C81 H81B 111.2 . . ?
O2 C81 C82 102.8(5) . . ?
H81A C81 H81B 109.1 . . ?
C82 C81 H81A 111.2 . . ?
C82 C81 H81B 111.2 . . ?
C81 C82 H82A 111.5 . . ?
C81 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
C83 C82 C81 101.6(6) . . ?
C83 C82 H82A 111.5 . . ?
C83 C82 H82B 111.5 . . ?
C82 C83 H83A 110.8 . . ?
C82 C83 H83B 110.8 . . ?
H83A C83 H83B 108.9 . . ?
C84 C83 C82 104.7(5) . . ?
C84 C83 H83A 110.8 . . ?
C84 C83 H83B 110.8 . . ?
O2 C84 C83 107.4(5) . . ?
O2 C84 H84A 110.2 . . ?
O2 C84 H84B 110.2 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C86 C85 H85 120.9 . . ?
C90 C85 H85 120.9 . . ?
C90 C85 C86 118.2(8) . . ?
C85 C86 H86 119.6 . . ?
C85 C86 C87 120.9(8) . . ?
C87 C86 H86 119.6 . . ?
C86 C87 H87 121.0 . . ?
C86 C87 C88 118.1(8) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 119.9(7) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.7(8) . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 122.9(8) . . ?
C85 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C95A C94A H94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C91A C96A C95A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C96A C91A H91A 120.0 . . ?
C96A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C95B C94B C93B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C96B C95B C94B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C91B C96B C95B 120.0 . . ?
C91B C96B H96B 120.0 . . ?
C96B C91B H91B 120.0 . . ?
C92B C91B C96B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C92B C93B C94B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99A 120.0 . . ?
C99A C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C97A 120.0 . . ?
C97A C102 H102 120.0 . . ?
C102 C97A H97A 120.0 . . ?
C102 C97A C98A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C100 C99A H99A 120.0 . . ?
C98A C99A C100 120.0 . . ?
C98A C99A H99A 120.0 . . ?
Pb1 Li1 As2 129.8(3) . . ?
Pb1 Li1 As4 108.0(2) . . ?
As3 Li1 Pb1 158.2(3) . . ?
As3 Li1 As2 49.68(12) . . ?
As3 Li1 As4 50.36(12) . . ?
As3 Li1 As5 95.3(2) . . ?
As4 Li1 As2 76.13(16) . . ?
As5 Li1 Pb1 63.90(15) . . ?
As5 Li1 As2 86.67(19) . . ?
As5 Li1 As4 51.00(12) . . ?
C1 Li1 Pb1 52.29(16) . . ?
C1 Li1 As2 177.6(3) . . ?
C1 Li1 As3 129.0(3) . . ?
C1 Li1 As4 104.6(3) . . ?
C1 Li1 As5 95.6(3) . . ?
C2 Li1 Pb1 71.74(19) . . ?
C2 Li1 As2 145.1(3) . . ?
C2 Li1 As3 121.9(3) . . ?
C2 Li1 As4 128.0(3) . . ?
C2 Li1 As5 127.6(3) . . ?
C2 Li1 C1 32.86(16) . . ?
C3 Li1 Pb1 72.02(19) . . ?
C3 Li1 As2 115.4(3) . . ?
C3 Li1 As3 129.5(3) . . ?
C3 Li1 As4 165.6(3) . . ?
C3 Li1 As5 134.6(3) . . ?
C3 Li1 C1 63.6(2) . . ?
C3 Li1 C2 37.71(16) . . ?
C4 Li1 Pb1 52.49(16) . . ?
C4 Li1 As2 104.5(3) . . ?
C4 Li1 As3 146.6(3) . . ?
C4 Li1 As4 155.8(3) . . ?
C4 Li1 As5 104.8(3) . . ?
C4 Li1 C1 75.8(2) . . ?
C4 Li1 C2 64.4(2) . . ?
C4 Li1 C3 33.84(16) . . ?
As5 Li2 As6 113.4(3) . . ?
O1 Li2 As5 123.1(4) . . ?
O1 Li2 As6 112.8(4) . . ?
As10 Li3 As1 119.1(3) . . ?
O2 Li3 As1 117.7(4) . . ?
O2 Li3 As10 120.0(4) . . ?
Pb2 Li4 As7 130.5(3) . . ?
Pb2 Li4 As9 108.0(2) . . ?
As8 Li4 Pb2 158.1(3) . . ?
As8 Li4 As7 48.87(11) . . ?
As8 Li4 As9 50.37(11) . . ?
As9 Li4 As7 75.90(15) . . ?
As10 Li4 Pb2 63.83(16) . . ?
As10 Li4 As7 86.83(19) . . ?
As10 Li4 As8 95.3(2) . . ?
As10 Li4 As9 51.20(12) . . ?
C49 Li4 Pb2 51.40(16) . . ?
C49 Li4 As7 178.1(3) . . ?
C49 Li4 As8 129.3(3) . . ?
C49 Li4 As9 103.4(3) . . ?
C49 Li4 As10 94.1(3) . . ?
C50 Li4 Pb2 71.27(19) . . ?
C50 Li4 As7 147.0(3) . . ?
C50 Li4 As8 121.7(3) . . ?
C50 Li4 As9 125.6(3) . . ?
C50 Li4 As10 125.9(3) . . ?
C50 Li4 C49 32.32(16) . . ?
C57 Li4 Pb2 72.0(2) . . ?
C57 Li4 As7 117.4(3) . . ?
C57 Li4 As8 129.4(3) . . ?
C57 Li4 As9 163.2(3) . . ?
C57 Li4 As10 135.0(3) . . ?
C57 Li4 C49 63.0(2) . . ?
C57 Li4 C50 37.88(17) . . ?
C64 Li4 Pb2 52.38(17) . . ?
C64 Li4 As7 106.3(3) . . ?
C64 Li4 As8 147.1(3) . . ?
C64 Li4 As9 156.7(3) . . ?
C64 Li4 As10 105.5(3) . . ?
C64 Li4 C49 75.0(2) . . ?
C64 Li4 C50 64.7(2) . . ?
C64 Li4 C57 34.20(16) . . ?

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
Pb1 C1 C2 C3 -9.2(4) . . . . ?
Pb1 C1 C2 C11 170.5(3) . . . . ?
Pb1 C1 C2 Li1 -64.8(2) . . . . ?
Pb2 C49 C50 C51 174.8(3) . . . . ?
Pb2 C49 C50 C57 -7.0(4) . . . . ?
Pb2 C49 C50 Li4 -63.1(2) . . . . ?
Fe1 C29 C30 C31 -58.9(3) . . . . ?
Fe1 C29 C30 C35 125.6(4) . . . . ?
Fe1 C29 C33 C32 61.3(3) . . . . ?
Fe1 C29 C33 C38 -123.9(4) . . . . ?
Fe1 C30 C31 C32 -58.5(3) . . . . ?
Fe1 C30 C31 C36 124.6(4) . . . . ?
Fe1 C31 C32 C33 -60.1(3) . . . . ?
Fe1 C31 C32 C37 123.1(4) . . . . ?
Fe1 C32 C33 C29 -62.5(3) . . . . ?
Fe1 C32 C33 C38 122.7(4) . . . . ?
Fe2 C71 C72 C73 -62.8(3) . . . . ?
Fe2 C71 C72 C77 121.4(4) . . . . ?
Fe2 C71 C75 C74 60.5(3) . . . . ?
Fe2 C71 C75 C80 -122.9(4) . . . . ?
Fe2 C72 C73 C74 -60.4(3) . . . . ?
Fe2 C72 C73 C78 123.7(4) . . . . ?
Fe2 C73 C74 C75 -58.8(3) . . . . ?
Fe2 C73 C74 C79 126.1(4) . . . . ?
Fe2 C74 C75 C71 -58.4(3) . . . . ?
Fe2 C74 C75 C80 124.9(4) . . . . ?
Si1 C1 C2 C3 178.8(3) . . . . ?
Si1 C1 C2 C11 -1.5(6) . . . . ?
Si1 C1 C2 Li1 123.1(4) . . . . ?
Si3 C49 C50 C51 2.8(6) . . . . ?
Si3 C49 C50 C57 -179.0(3) . . . . ?
Si3 C49 C50 Li4 124.9(4) . . . . ?
O1 C39 C40 C41 -30.5(7) . . . . ?
O2 C81 C82 C83 -39.8(6) . . . . ?
C1 Si1 C7 C8 64.3(4) . . . . ?
C1 Si1 C7 C9 -177.0(3) . . . . ?
C1 Si1 C7 C10 -57.9(4) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C17 -178.5(3) . . . . ?
C1 C2 C3 Li1 -57.4(4) . . . . ?
C1 C2 C11 C12 -91.5(5) . . . . ?
C1 C2 C11 C16 90.4(5) . . . . ?
C98B C99B C1A C1B 0.0 . . . . ?
C99B C98B C97B C1C 0.0 . . . . ?
C99B C1A C1B C1C 0.0 . . . . ?
C1A C1B C1C C97B 0.0 . . . . ?
C1B C1C C97B C98B 0.0 . . . . ?
C97B C98B C99B C1A 0.0 . . . . ?
C2 C3 C4 Pb1 11.6(4) . . . . ?
C2 C3 C4 Si2 178.3(2) . . . . ?
C2 C3 C4 Li1 -55.3(3) . . . . ?
C2 C3 C17 C18 -87.3(4) . . . . ?
C2 C3 C17 C22 91.6(5) . . . . ?
C2 C11 C12 C13 -178.8(4) . . . . ?
C2 C11 C16 C15 179.4(5) . . . . ?
C3 C2 C11 C12 88.3(5) . . . . ?
C3 C2 C11 C16 -89.8(5) . . . . ?
C3 C17 C18 C19 -179.1(4) . . . . ?
C3 C17 C22 C21 179.5(4) . . . . ?
C4 C3 C17 C18 95.9(5) . . . . ?
C4 C3 C17 C22 -85.2(5) . . . . ?
C5 Si1 C1 Pb1 37.8(3) . . . . ?
C5 Si1 C1 C2 -150.7(4) . . . . ?
C5 Si1 C1 Li1 -52.0(4) . . . . ?
C5 Si1 C7 C8 -54.5(4) . . . . ?
C5 Si1 C7 C9 64.3(4) . . . . ?
C5 Si1 C7 C10 -176.6(3) . . . . ?
C6 Si1 C1 Pb1 155.2(2) . . . . ?
C6 Si1 C1 C2 -33.3(4) . . . . ?
C6 Si1 C1 Li1 65.3(4) . . . . ?
C6 Si1 C7 C8 -168.5(4) . . . . ?
C6 Si1 C7 C9 -49.8(4) . . . . ?
C6 Si1 C7 C10 69.3(4) . . . . ?
C7 Si1 C1 Pb1 -79.0(2) . . . . ?
C7 Si1 C1 C2 92.5(4) . . . . ?
C7 Si1 C1 Li1 -168.9(3) . . . . ?
C11 C2 C3 C4 178.5(3) . . . . ?
C11 C2 C3 C17 1.7(4) . . . . ?
C11 C2 C3 Li1 122.8(3) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C11 C16 C15 1.2(8) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C13 C14 C15 C16 -0.2(10) . . . . ?
C14 C15 C16 C11 -0.8(10) . . . . ?
C16 C11 C12 C13 -0.6(7) . . . . ?
C17 C3 C4 Pb1 -171.8(3) . . . . ?
C17 C3 C4 Si2 -5.1(5) . . . . ?
C17 C3 C4 Li1 121.3(4) . . . . ?
C17 C18 C19 C20 -2.4(7) . . . . ?
C18 C17 C22 C21 -1.5(7) . . . . ?
C18 C19 C20 C21 2.4(8) . . . . ?
C19 C20 C21 C22 -2.1(9) . . . . ?
C20 C21 C22 C17 1.6(9) . . . . ?
C22 C17 C18 C19 1.9(7) . . . . ?
C23 Si2 C4 Pb1 -157.6(2) . . . . ?
C23 Si2 C4 C3 36.7(4) . . . . ?
C23 Si2 C4 Li1 -63.8(4) . . . . ?
C24 Si2 C4 Pb1 -40.1(2) . . . . ?
C24 Si2 C4 C3 154.2(3) . . . . ?
C24 Si2 C4 Li1 53.7(3) . . . . ?
C25 Si2 C4 Pb1 76.3(2) . . . . ?
C25 Si2 C4 C3 -89.4(4) . . . . ?
C25 Si2 C4 Li1 170.1(3) . . . . ?
C29 C30 C31 Fe1 58.6(3) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C29 C30 C31 C36 -176.8(4) . . . . ?
C30 C29 C33 Fe1 -60.5(3) . . . . ?
C30 C29 C33 C32 0.8(5) . . . . ?
C30 C29 C33 C38 175.6(4) . . . . ?
C30 C31 C32 Fe1 60.4(3) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C30 C31 C32 C37 -176.4(4) . . . . ?
C31 C32 C33 Fe1 61.7(3) . . . . ?
C31 C32 C33 C29 -0.7(4) . . . . ?
C31 C32 C33 C38 -175.6(4) . . . . ?
C33 C29 C30 Fe1 58.3(3) . . . . ?
C33 C29 C30 C31 -0.6(5) . . . . ?
C33 C29 C30 C35 -176.1(4) . . . . ?
C34 C29 C30 Fe1 -126.2(5) . . . . ?
C34 C29 C30 C31 174.9(4) . . . . ?
C34 C29 C30 C35 -0.7(7) . . . . ?
C34 C29 C33 Fe1 124.0(5) . . . . ?
C34 C29 C33 C32 -174.7(4) . . . . ?
C34 C29 C33 C38 0.1(7) . . . . ?
C35 C30 C31 Fe1 -125.8(4) . . . . ?
C35 C30 C31 C32 175.7(4) . . . . ?
C35 C30 C31 C36 -1.2(7) . . . . ?
C36 C31 C32 Fe1 -122.7(4) . . . . ?
C36 C31 C32 C33 177.3(4) . . . . ?
C36 C31 C32 C37 0.5(7) . . . . ?
C37 C32 C33 Fe1 -121.5(4) . . . . ?
C37 C32 C33 C29 176.0(4) . . . . ?
C37 C32 C33 C38 1.2(6) . . . . ?
C39 O1 C42 C41 -23.1(7) . . . . ?
C39 O1 Li2 As5 -21.1(7) . . . . ?
C39 O1 Li2 As6 121.0(5) . . . . ?
C39 C40 C41 C42 16.2(8) . . . . ?
C40 C41 C42 O1 3.3(8) . . . . ?
C42 O1 C39 C40 33.6(6) . . . . ?
C42 O1 Li2 As5 176.3(4) . . . . ?
C42 O1 Li2 As6 -41.6(6) . . . . ?
C43 Si3 C49 Pb2 39.9(3) . . . . ?
C43 Si3 C49 C50 -148.5(4) . . . . ?
C43 Si3 C49 Li4 -51.0(4) . . . . ?
C44 Si3 C49 Pb2 158.2(2) . . . . ?
C44 Si3 C49 C50 -30.3(4) . . . . ?
C44 Si3 C49 Li4 67.2(4) . . . . ?
C45 Si3 C49 Pb2 -77.0(2) . . . . ?
C45 Si3 C49 C50 94.6(4) . . . . ?
C45 Si3 C49 Li4 -168.0(3) . . . . ?
C49 C50 C51 C52 91.2(5) . . . . ?
C49 C50 C51 C56 -82.4(5) . . . . ?
C49 C50 C57 C58 177.7(3) . . . . ?
C49 C50 C57 C64 -2.8(5) . . . . ?
C49 C50 C57 Li4 -59.9(4) . . . . ?
C50 C51 C52 C53 -171.2(5) . . . . ?
C50 C51 C56 C55 169.6(4) . . . . ?
C50 C57 C58 C59 95.9(5) . . . . ?
C50 C57 C58 C63 -87.4(5) . . . . ?
C50 C57 C64 Pb2 10.8(4) . . . . ?
C50 C57 C64 Si4 177.3(3) . . . . ?
C50 C57 C64 Li4 -57.1(3) . . . . ?
C51 C50 C57 C58 -4.1(5) . . . . ?
C51 C50 C57 C64 175.4(3) . . . . ?
C51 C50 C57 Li4 118.4(3) . . . . ?
C51 C52 C53 C54 2.1(9) . . . . ?
C52 C51 C56 C55 -4.2(7) . . . . ?
C52 C53 C54 C55 -5.0(9) . . . . ?
C53 C54 C55 C56 3.2(8) . . . . ?
C54 C55 C56 C51 1.4(7) . . . . ?
C56 C51 C52 C53 2.5(8) . . . . ?
C57 C50 C51 C52 -87.0(5) . . . . ?
C57 C50 C51 C56 99.4(4) . . . . ?
C57 C58 C59 C60 174.7(4) . . . . ?
C57 C58 C63 C62 -174.6(4) . . . . ?
C58 C57 C64 Pb2 -169.8(3) . . . . ?
C58 C57 C64 Si4 -3.3(5) . . . . ?
C58 C57 C64 Li4 122.4(4) . . . . ?
C58 C59 C60 C61 0.6(8) . . . . ?
C59 C58 C63 C62 2.2(7) . . . . ?
C59 C60 C61 C62 0.9(9) . . . . ?
C60 C61 C62 C63 -0.7(9) . . . . ?
C61 C62 C63 C58 -0.8(8) . . . . ?
C63 C58 C59 C60 -2.0(7) . . . . ?
C64 C57 C58 C59 -83.6(5) . . . . ?
C64 C57 C58 C63 93.1(5) . . . . ?
C65 Si4 C64 Pb2 -158.8(2) . . . . ?
C65 Si4 C64 C57 35.6(4) . . . . ?
C65 Si4 C64 Li4 -64.7(4) . . . . ?
C66 Si4 C64 Pb2 -43.1(2) . . . . ?
C66 Si4 C64 C57 151.4(3) . . . . ?
C66 Si4 C64 Li4 51.0(4) . . . . ?
C67 Si4 C64 Pb2 74.2(2) . . . . ?
C67 Si4 C64 C57 -91.4(4) . . . . ?
C67 Si4 C64 Li4 168.3(3) . . . . ?
C71 C72 C73 Fe2 61.2(3) . . . . ?
C71 C72 C73 C74 0.8(4) . . . . ?
C71 C72 C73 C78 -175.1(4) . . . . ?
C72 C71 C75 Fe2 -60.3(3) . . . . ?
C72 C71 C75 C74 0.1(4) . . . . ?
C72 C71 C75 C80 176.8(4) . . . . ?
C72 C73 C74 Fe2 58.1(3) . . . . ?
C72 C73 C74 C75 -0.7(4) . . . . ?
C72 C73 C74 C79 -175.8(4) . . . . ?
C73 C74 C75 Fe2 58.8(3) . . . . ?
C73 C74 C75 C71 0.3(4) . . . . ?
C73 C74 C75 C80 -176.4(4) . . . . ?
C75 C71 C72 Fe2 62.2(3) . . . . ?
C75 C71 C72 C73 -0.6(4) . . . . ?
C75 C71 C72 C77 -176.4(4) . . . . ?
C76 C71 C72 Fe2 -122.5(4) . . . . ?
C76 C71 C72 C73 174.7(4) . . . . ?
C76 C71 C72 C77 -1.1(6) . . . . ?
C76 C71 C75 Fe2 124.4(4) . . . . ?
C76 C71 C75 C74 -175.2(4) . . . . ?
C76 C71 C75 C80 1.5(7) . . . . ?
C77 C72 C73 Fe2 -122.9(4) . . . . ?
C77 C72 C73 C74 176.6(4) . . . . ?
C77 C72 C73 C78 0.7(6) . . . . ?
C78 C73 C74 Fe2 -126.0(4) . . . . ?
C78 C73 C74 C75 175.2(4) . . . . ?
C78 C73 C74 C79 0.1(7) . . . . ?
C79 C74 C75 Fe2 -126.2(4) . . . . ?
C79 C74 C75 C71 175.4(4) . . . . ?
C79 C74 C75 C80 -1.3(7) . . . . ?
C81 O2 C84 C83 -25.3(7) . . . . ?
C81 O2 Li3 As1 -49.8(7) . . . . ?
C81 O2 Li3 As10 150.7(5) . . . . ?
C81 C82 C83 C84 24.0(8) . . . . ?
C82 C83 C84 O2 -1.0(8) . . . . ?
C84 O2 C81 C82 40.3(6) . . . . ?
C84 O2 Li3 As1 163.8(4) . . . . ?
C84 O2 Li3 As10 4.3(8) . . . . ?
C85 C86 C87 C88 -3.0(11) . . . . ?
C86 C85 C90 C89 -6.3(13) . . . . ?
C86 C87 C88 C89 -0.5(10) . . . . ?
C87 C88 C89 C90 0.5(10) . . . . ?
C88 C89 C90 C85 3.0(12) . . . . ?
C90 C85 C86 C87 6.2(12) . . . . ?
C94A C95A C96A C91A 0.0 . . . . ?
C95A C94A C93A C92A 0.0 . . . . ?
C95A C96A C91A C92A 0.0 . . . . ?
C96A C91A C92A C93A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C94B C95B C96B C91B 0.0 . . . . ?
C95B C94B C93B C92B 0.0 . . . . ?
C95B C96B C91B C92B 0.0 . . . . ?
C96B C91B C92B C93B 0.0 . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C93B C94B C95B C96B 0.0 . . . . ?
C100 C101 C102 C97A 0.0 . . . . ?
C101 C100 C99A C98A 0.0 . . . . ?
C101 C102 C97A C98A 0.0 . . . . ?
C102 C97A C98A C99A 0.0 . . . . ?
C97A C98A C99A C100 0.0 . . . . ?
C99A C100 C101 C102 0.0 . . . . ?
Li1 C1 C2 C3 55.6(3) . . . . ?
Li1 C1 C2 C11 -124.6(4) . . . . ?
Li1 C2 C3 C4 55.7(3) . . . . ?
Li1 C2 C3 C17 -121.1(3) . . . . ?
Li1 C2 C11 C12 172.1(4) . . . . ?
Li1 C2 C11 C16 -6.0(6) . . . . ?
Li1 C3 C4 Pb1 66.9(2) . . . . ?
Li1 C3 C4 Si2 -126.3(3) . . . . ?
Li1 C3 C17 C18 -172.8(4) . . . . ?
Li1 C3 C17 C22 6.1(6) . . . . ?
Li2 O1 C39 C40 -131.4(6) . . . . ?
Li2 O1 C42 C41 142.2(6) . . . . ?
Li3 O2 C81 C82 -112.5(5) . . . . ?
Li3 O2 C84 C83 124.5(6) . . . . ?
Li4 C49 C50 C51 -122.1(4) . . . . ?
Li4 C49 C50 C57 56.1(3) . . . . ?
Li4 C50 C51 C52 -4.5(6) . . . . ?
Li4 C50 C51 C56 -178.1(4) . . . . ?
Li4 C50 C57 C58 -122.4(4) . . . . ?
Li4 C50 C57 C64 57.1(3) . . . . ?
Li4 C57 C58 C59 7.8(6) . . . . ?
Li4 C57 C58 C63 -175.5(4) . . . . ?
Li4 C57 C64 Pb2 67.9(2) . . . . ?
Li4 C57 C64 Si4 -125.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xf-122-neu
_database_code_depnum_ccdc_archive 'CCDC 2119836'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   29.2638(11)
_cell_length_b                   13.1463(6)
_cell_length_c                   30.0306(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.390(3)
_cell_angle_gamma                90
_cell_volume                     11239.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26295
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.04
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.824
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_type              'Ga Metaljet D2'
_diffrn_source_voltage           70
_reflns_d_resolution_high        0.756
_reflns_d_resolution_low         14.238
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_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_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      0.770
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
