# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_lmm144
_database_code_depnum_ccdc_archive 'CCDC 2067569'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 B Ce O2 Si2'
_chemical_formula_sum            'C34 H68 B Ce O2 Si2'
_chemical_formula_weight         715.99
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
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                   7.4686(5)
_cell_length_b                   26.405(2)
_cell_length_c                   19.5200(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.925(5)
_cell_angle_gamma                90
_cell_volume                     3812.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19160
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.7249
_exptl_absorpt_correction_T_min  0.4045
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.231
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20247
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7658
_reflns_number_total             9388
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      0.977
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0898
_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 Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31B,
 H31A), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Ce1 Ce 0.71094(2) 0.69704(2) 0.47120(2) 0.01058(5) Uani 1 1 d . . . . .
H1A H 0.404(4) 0.6554(12) 0.4799(16) 0.030(9) Uiso 1 1 d . . . . .
H1B H 0.550(5) 0.6561(14) 0.5617(18) 0.049(11) Uiso 1 1 d . . . . .
H1C H 0.444(4) 0.7171(13) 0.5330(15) 0.025(8) Uiso 1 1 d . . . . .
Si1 Si 0.59554(9) 0.85326(3) 0.40133(4) 0.01281(14) Uani 1 1 d . . . . .
Si2 Si 0.50522(9) 0.59945(3) 0.30472(3) 0.01123(14) Uani 1 1 d . . . . .
O1 O 0.8372(2) 0.73460(7) 0.58834(9) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.8896(2) 0.62274(7) 0.53467(9) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.6687(3) 0.78473(9) 0.39681(13) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.5277(3) 0.75119(10) 0.36804(12) 0.0132(5) Uani 1 1 d . . . . .
H2 H 0.413261 0.767539 0.362040 0.016 Uiso 1 1 calc R . . . .
C3 C 0.5136(3) 0.70013(9) 0.34617(13) 0.0125(5) Uani 1 1 d . . . . .
H3 H 0.391543 0.691383 0.330269 0.015 Uiso 1 1 calc R . . . .
C4 C 0.6310(3) 0.65794(9) 0.34120(12) 0.0116(5) Uani 1 1 d . . . . .
C5 C 0.8209(3) 0.65374(9) 0.35852(12) 0.0128(5) Uani 1 1 d . . . . .
H5 H 0.862484 0.620607 0.350156 0.015 Uiso 1 1 calc R . . . .
C6 C 0.9651(3) 0.68628(9) 0.38514(12) 0.0121(5) Uani 1 1 d . . . . .
H6 H 1.079246 0.669940 0.388398 0.014 Uiso 1 1 calc R . . . .
C7 C 0.9801(3) 0.73691(10) 0.40792(13) 0.0146(5) Uani 1 1 d . . . . .
H7 H 1.101660 0.746363 0.423458 0.018 Uiso 1 1 calc R . . . .
C8 C 0.8577(3) 0.77688(10) 0.41314(13) 0.0152(5) Uani 1 1 d . . . . .
H8 H 0.917398 0.806309 0.432757 0.018 Uiso 1 1 calc R . . . .
C9 C 0.6045(4) 0.88101(11) 0.31197(13) 0.0212(6) Uani 1 1 d . . . . .
H9 H 0.567373 0.917318 0.313717 0.025 Uiso 1 1 calc R . . . .
C10 C 0.4716(4) 0.85533(12) 0.25566(14) 0.0278(7) Uani 1 1 d . . . . .
H10A H 0.504647 0.819611 0.251975 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.476366 0.872241 0.211264 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.348823 0.857720 0.267777 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.7961(4) 0.88031(14) 0.29170(16) 0.0358(8) Uani 1 1 d . . . . .
H11A H 0.878479 0.898691 0.326502 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.794932 0.896595 0.246523 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.837127 0.845191 0.289129 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.3538(3) 0.85972(10) 0.41961(14) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.278065 0.837692 0.385404 0.020 Uiso 1 1 calc R . . . .
C13 C 0.3248(4) 0.84116(13) 0.49160(15) 0.0260(6) Uani 1 1 d . . . . .
H13A H 0.371480 0.806588 0.498592 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.195366 0.841493 0.495449 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.389025 0.863526 0.526814 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.2803(4) 0.91428(11) 0.40809(19) 0.0330(8) Uani 1 1 d . . . . .
H14A H 0.348400 0.937072 0.441743 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.152168 0.914990 0.414095 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.293666 0.925338 0.361143 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.7629(4) 0.89037(10) 0.46447(14) 0.0179(5) Uani 1 1 d . . . . .
H15 H 0.882835 0.884990 0.448271 0.021 Uiso 1 1 calc R . . . .
C16 C 0.7870(4) 0.87042(14) 0.53928(14) 0.0311(7) Uani 1 1 d . . . . .
H16A H 0.677849 0.877745 0.560218 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.891149 0.887060 0.566096 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.807147 0.833748 0.539135 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.7357(5) 0.94780(12) 0.4633(2) 0.0430(9) Uani 1 1 d . . . . .
H17A H 0.732566 0.960279 0.415859 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.835735 0.963946 0.493192 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.621332 0.955966 0.480065 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.3395(3) 0.61915(10) 0.22625(13) 0.0156(5) Uani 1 1 d . . . . .
H18 H 0.233351 0.634534 0.244596 0.019 Uiso 1 1 calc R . . . .
C19 C 0.2644(4) 0.57579(11) 0.17775(14) 0.0234(6) Uani 1 1 d . . . . .
H19A H 0.361870 0.561679 0.154756 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.168611 0.588891 0.142882 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.214943 0.549226 0.204777 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.4160(4) 0.66046(11) 0.18284(14) 0.0210(6) Uani 1 1 d . . . . .
H20A H 0.451640 0.689922 0.212106 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.323382 0.670534 0.144749 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.521734 0.647231 0.164025 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.6717(3) 0.54932(10) 0.28256(13) 0.0148(5) Uani 1 1 d . . . . .
H21 H 0.766447 0.546271 0.323871 0.018 Uiso 1 1 calc R . . . .
C22 C 0.7701(4) 0.56455(11) 0.22168(14) 0.0224(6) Uani 1 1 d . . . . .
H22A H 0.683523 0.565723 0.179160 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.864572 0.539639 0.216444 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.825196 0.598018 0.230572 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.5889(4) 0.49621(10) 0.26947(15) 0.0230(6) Uani 1 1 d . . . . .
H23A H 0.543766 0.484163 0.311400 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.681364 0.472828 0.257280 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.488698 0.497826 0.231395 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.3707(3) 0.57469(10) 0.37293(13) 0.0144(5) Uani 1 1 d . . . . .
H24 H 0.317821 0.605402 0.392452 0.017 Uiso 1 1 calc R . . . .
C25 C 0.2087(4) 0.54017(11) 0.34851(15) 0.0235(6) Uani 1 1 d . . . . .
H25A H 0.126277 0.557571 0.312685 0.035 Uiso 1 1 calc GR . . . .
H25B H 0.144782 0.532136 0.387745 0.035 Uiso 1 1 calc GR . . . .
H25C H 0.251796 0.508788 0.329521 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.4929(4) 0.55046(11) 0.43418(14) 0.0228(6) Uani 1 1 d . . . . .
H26A H 0.538817 0.517972 0.419697 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.422974 0.544901 0.472470 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.594646 0.573094 0.449361 0.034 Uiso 1 1 calc GR . . . .
C27 C 1.0292(4) 0.74118(13) 0.61124(15) 0.0280(7) Uani 1 1 d . . . . .
H27A H 1.072872 0.773472 0.593779 0.034 Uiso 1 1 calc R . . . .
H27B H 1.099443 0.712936 0.594822 0.034 Uiso 1 1 calc R . . . .
C28 C 1.0468(4) 0.74153(13) 0.68922(15) 0.0325(7) Uani 1 1 d . . . . .
H28A H 1.156880 0.759818 0.709853 0.039 Uiso 1 1 calc R . . . .
H28B H 1.049145 0.706718 0.708141 0.039 Uiso 1 1 calc R . . . .
C29 C 0.8764(4) 0.76954(14) 0.70153(16) 0.0346(8) Uani 1 1 d . . . . .
H29A H 0.842958 0.761569 0.747680 0.041 Uiso 1 1 calc R . . . .
H29B H 0.891423 0.806628 0.697519 0.041 Uiso 1 1 calc R . . . .
C30 C 0.7376(4) 0.74959(12) 0.64469(14) 0.0259(6) Uani 1 1 d . . . . .
H30A H 0.673483 0.720139 0.661170 0.031 Uiso 1 1 calc R . . . .
H30B H 0.647723 0.776148 0.628892 0.031 Uiso 1 1 calc R . . . .
C31 C 1.0136(4) 0.58809(10) 0.50791(14) 0.0204(6) Uani 1 1 d . . . . .
H31B H 1.098341 0.606924 0.482506 0.025 Uiso 1 1 calc R . . . .
H31A H 0.946272 0.563433 0.475925 0.025 Uiso 1 1 calc R . . . .
C32 C 1.1171(4) 0.56072(12) 0.57020(15) 0.0276(7) Uani 1 1 d . . . . .
H32A H 1.092679 0.523871 0.567648 0.033 Uiso 1 1 calc R . . . .
H32B H 1.248860 0.566291 0.572426 0.033 Uiso 1 1 calc R . . . .
C33 C 1.0471(4) 0.58389(11) 0.63259(15) 0.0242(6) Uani 1 1 d . . . . .
H33A H 1.035153 0.557916 0.668245 0.029 Uiso 1 1 calc R . . . .
H33B H 1.128499 0.611086 0.653252 0.029 Uiso 1 1 calc R . . . .
C34 C 0.8655(4) 0.60488(11) 0.60325(14) 0.0221(6) Uani 1 1 d . . . . .
H34A H 0.771352 0.578266 0.600419 0.027 Uiso 1 1 calc R . . . .
H34B H 0.830383 0.633064 0.632093 0.027 Uiso 1 1 calc R . . . .
B1 B 0.4208(4) 0.67493(13) 0.53617(17) 0.0200(6) Uani 1 1 d . . . . .
H1D H 0.309(4) 0.6644(14) 0.5662(18) 0.042(10) Uiso 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
Ce1 O1 2.5507(17) . ?
Ce1 O2 2.5900(17) . ?
Ce1 C1 2.728(2) . ?
Ce1 C2 2.686(2) . ?
Ce1 C3 2.673(2) . ?
Ce1 C4 2.728(2) . ?
Ce1 C5 2.705(2) . ?
Ce1 C6 2.717(3) . ?
Ce1 C7 2.713(3) . ?
Ce1 C8 2.697(3) . ?
Ce1 B1 2.720(3) . ?
Si1 C1 1.896(3) . ?
Si1 C9 1.902(3) . ?
Si1 C12 1.896(3) . ?
Si1 C15 1.902(3) . ?
Si2 C4 1.895(3) . ?
Si2 C18 1.904(3) . ?
Si2 C21 1.906(3) . ?
Si2 C24 1.892(3) . ?
O1 C27 1.453(3) . ?
O1 C30 1.465(3) . ?
O2 C31 1.450(3) . ?
O2 C34 1.454(3) . ?
C1 C2 1.430(3) . ?
C1 C8 1.419(3) . ?
C2 C3 1.414(3) . ?
C3 C4 1.429(3) . ?
C4 C5 1.416(3) . ?
C5 C6 1.419(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.409(4) . ?
C9 C10 1.534(4) . ?
C9 C11 1.536(4) . ?
C12 C13 1.532(4) . ?
C12 C14 1.547(4) . ?
C15 C16 1.539(4) . ?
C15 C17 1.530(4) . ?
C18 C19 1.541(4) . ?
C18 C20 1.539(4) . ?
C21 C22 1.535(4) . ?
C21 C23 1.540(4) . ?
C24 C25 1.537(4) . ?
C24 C26 1.540(4) . ?
C27 C28 1.510(4) . ?
C28 C29 1.520(4) . ?
C29 C30 1.505(4) . ?
C31 C32 1.529(4) . ?
C32 C33 1.519(4) . ?
C33 C34 1.504(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 76.32(6) . . ?
O1 Ce1 C1 98.54(7) . . ?
O1 Ce1 C2 123.52(7) . . ?
O1 Ce1 C3 153.61(7) . . ?
O1 Ce1 C4 170.86(6) . . ?
O1 Ce1 C5 140.99(7) . . ?
O1 Ce1 C6 113.05(7) . . ?
O1 Ce1 C7 92.97(7) . . ?
O1 Ce1 C8 87.22(7) . . ?
O1 Ce1 B1 83.41(8) . . ?
O2 Ce1 C1 155.74(7) . . ?
O2 Ce1 C2 159.65(7) . . ?
O2 Ce1 C3 129.99(7) . . ?
O2 Ce1 C4 100.98(6) . . ?
O2 Ce1 C5 82.80(6) . . ?
O2 Ce1 C6 81.89(6) . . ?
O2 Ce1 C7 98.43(7) . . ?
O2 Ce1 C8 125.51(7) . . ?
O2 Ce1 B1 90.30(8) . . ?
C1 Ce1 C4 80.31(7) . . ?
C2 Ce1 C1 30.63(7) . . ?
C2 Ce1 C4 58.70(7) . . ?
C2 Ce1 C5 78.22(7) . . ?
C2 Ce1 C6 85.37(7) . . ?
C2 Ce1 C7 77.59(7) . . ?
C2 Ce1 C8 57.54(8) . . ?
C2 Ce1 B1 96.17(9) . . ?
C3 Ce1 C1 58.62(7) . . ?
C3 Ce1 C2 30.59(7) . . ?
C3 Ce1 C4 30.67(7) . . ?
C3 Ce1 C5 57.42(7) . . ?
C3 Ce1 C6 77.46(8) . . ?
C3 Ce1 C7 85.55(8) . . ?
C3 Ce1 C8 78.30(7) . . ?
C3 Ce1 B1 93.32(9) . . ?
C5 Ce1 C1 87.23(7) . . ?
C5 Ce1 C4 30.22(7) . . ?
C5 Ce1 C6 30.33(7) . . ?
C5 Ce1 C7 57.77(8) . . ?
C5 Ce1 B1 129.71(9) . . ?
C6 Ce1 C1 78.41(7) . . ?
C6 Ce1 C4 57.82(7) . . ?
C6 Ce1 B1 159.19(9) . . ?
C7 Ce1 C1 57.79(8) . . ?
C7 Ce1 C4 78.71(7) . . ?
C7 Ce1 C6 30.06(7) . . ?
C7 Ce1 B1 169.51(9) . . ?
C8 Ce1 C1 30.31(7) . . ?
C8 Ce1 C4 87.39(7) . . ?
C8 Ce1 C5 78.59(7) . . ?
C8 Ce1 C6 57.52(8) . . ?
C8 Ce1 C7 30.20(7) . . ?
C8 Ce1 B1 139.43(9) . . ?
B1 Ce1 C1 112.90(9) . . ?
B1 Ce1 C4 105.44(9) . . ?
C1 Si1 C9 106.15(12) . . ?
C1 Si1 C15 110.73(12) . . ?
C9 Si1 C15 107.02(13) . . ?
C12 Si1 C1 112.50(12) . . ?
C12 Si1 C9 107.04(12) . . ?
C12 Si1 C15 112.94(12) . . ?
C4 Si2 C18 108.25(11) . . ?
C4 Si2 C21 110.26(11) . . ?
C18 Si2 C21 112.28(11) . . ?
C24 Si2 C4 107.52(11) . . ?
C24 Si2 C18 108.13(11) . . ?
C24 Si2 C21 110.25(11) . . ?
C27 O1 Ce1 123.33(15) . . ?
C27 O1 C30 108.6(2) . . ?
C30 O1 Ce1 127.97(15) . . ?
C31 O2 Ce1 128.20(14) . . ?
C31 O2 C34 107.07(19) . . ?
C34 O2 Ce1 124.41(14) . . ?
Si1 C1 Ce1 142.96(12) . . ?
C2 C1 Ce1 73.04(14) . . ?
C2 C1 Si1 114.08(18) . . ?
C8 C1 Ce1 73.61(14) . . ?
C8 C1 Si1 114.41(18) . . ?
C8 C1 C2 130.8(2) . . ?
C1 C2 Ce1 76.33(14) . . ?
C3 C2 Ce1 74.20(14) . . ?
C3 C2 C1 136.8(2) . . ?
C2 C3 Ce1 75.21(14) . . ?
C2 C3 C4 138.0(2) . . ?
C4 C3 Ce1 76.81(14) . . ?
Si2 C4 Ce1 133.75(11) . . ?
C3 C4 Ce1 72.52(14) . . ?
C3 C4 Si2 112.56(17) . . ?
C5 C4 Ce1 73.99(14) . . ?
C5 C4 Si2 117.01(18) . . ?
C5 C4 C3 130.4(2) . . ?
C4 C5 Ce1 75.79(14) . . ?
C4 C5 C6 136.4(2) . . ?
C6 C5 Ce1 75.31(14) . . ?
C5 C6 Ce1 74.36(14) . . ?
C7 C6 Ce1 74.79(14) . . ?
C7 C6 C5 135.6(2) . . ?
C6 C7 Ce1 75.14(14) . . ?
C6 C7 C8 135.2(2) . . ?
C8 C7 Ce1 74.26(14) . . ?
C1 C8 Ce1 76.08(14) . . ?
C7 C8 Ce1 75.54(15) . . ?
C7 C8 C1 136.8(2) . . ?
C10 C9 Si1 112.69(19) . . ?
C10 C9 C11 110.1(2) . . ?
C11 C9 Si1 112.6(2) . . ?
C13 C12 Si1 113.75(19) . . ?
C13 C12 C14 109.8(2) . . ?
C14 C12 Si1 112.63(19) . . ?
C16 C15 Si1 114.74(19) . . ?
C17 C15 Si1 115.3(2) . . ?
C17 C15 C16 110.6(3) . . ?
C19 C18 Si2 115.61(19) . . ?
C20 C18 Si2 112.78(18) . . ?
C20 C18 C19 108.6(2) . . ?
C22 C21 Si2 113.00(18) . . ?
C22 C21 C23 109.5(2) . . ?
C23 C21 Si2 114.23(17) . . ?
C25 C24 Si2 117.28(18) . . ?
C25 C24 C26 110.6(2) . . ?
C26 C24 Si2 112.00(18) . . ?
O1 C27 C28 104.8(2) . . ?
C27 C28 C29 101.8(2) . . ?
C30 C29 C28 102.7(2) . . ?
O1 C30 C29 106.2(2) . . ?
O2 C31 C32 106.8(2) . . ?
C33 C32 C31 104.8(2) . . ?
C34 C33 C32 103.6(2) . . ?
O2 C34 C33 104.5(2) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_lmm148
_database_code_depnum_ccdc_archive 'CCDC 2067571'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H60 B Er O Si2'
_chemical_formula_sum            'C30 H60 B Er O Si2'
_chemical_formula_weight         671.03
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.8956(3)
_cell_length_b                   24.9080(5)
_cell_length_c                   8.4943(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3363.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22721
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      1.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.7593
_exptl_absorpt_correction_T_min  0.2221
_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            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2931
_reflns_number_total             3514
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      0.988
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0599
_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
 C17-C16 \\sim C16-C15 \\sim C15-C14
 with sigma of 0.02
 O1-C17 \\sim O1-C14
 with sigma of 0.02
 O1-C16 \\sim O1-C15
 with sigma of 0.04
 C16-C14 \\sim C17-C15
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C11(H11)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
Er1 Er 0.75599(2) 0.750000 0.55970(2) 0.03004(7) Uani 1 2 d S T P . .
H1A H 0.744(3) 0.750000 0.830(7) 0.086(19) Uiso 1 2 d S T P . .
H1B H 0.8357(15) 0.7867(10) 0.758(3) 0.049(7) Uiso 1 1 d . . . . .
Si1 Si 0.62183(4) 0.60915(3) 0.59435(8) 0.03786(17) Uani 1 1 d . . . . .
C1 C 0.64543(14) 0.67931(10) 0.5189(3) 0.0346(6) Uani 1 1 d . . . . .
C2 C 0.60579(15) 0.72175(10) 0.6036(3) 0.0336(5) Uani 1 1 d . . . . .
H2 H 0.5797(13) 0.7090(9) 0.701(3) 0.029(6) Uiso 1 1 d . . . . .
C3 C 0.69392(15) 0.68132(11) 0.3786(3) 0.0361(6) Uani 1 1 d . . . . .
H3 H 0.7158(15) 0.6504(10) 0.353(3) 0.028(6) Uiso 1 1 d . . . . .
C4 C 0.72224(16) 0.72181(11) 0.2763(3) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.7546(12) 0.7058(12) 0.194(3) 0.033(7) Uiso 1 1 d . . . . .
C5 C 0.7112(2) 0.56194(13) 0.5405(4) 0.0515(7) Uani 1 1 d . . . . .
H5 H 0.713474 0.561147 0.422849 0.062 Uiso 1 1 calc R . . . .
C6 C 0.7989(2) 0.57948(15) 0.5959(5) 0.0726(10) Uani 1 1 d . . . . .
H6A H 0.810965 0.615633 0.556334 0.109 Uiso 1 1 calc GR . . . .
H6B H 0.841190 0.554347 0.555609 0.109 Uiso 1 1 calc GR . . . .
H6C H 0.800655 0.579670 0.711260 0.109 Uiso 1 1 calc GR . . . .
C7 C 0.6945(2) 0.50405(13) 0.5932(4) 0.0780(11) Uani 1 1 d . . . . .
H7A H 0.694650 0.502298 0.708493 0.117 Uiso 1 1 calc GR . . . .
H7B H 0.738517 0.480487 0.551440 0.117 Uiso 1 1 calc GR . . . .
H7C H 0.639578 0.492355 0.553496 0.117 Uiso 1 1 calc GR . . . .
C8 C 0.52328(16) 0.58498(12) 0.4910(3) 0.0427(6) Uani 1 1 d . . . . .
H8 H 0.508790 0.549026 0.535800 0.051 Uiso 1 1 calc R . . . .
C9 C 0.53511(18) 0.57776(13) 0.3131(3) 0.0581(8) Uani 1 1 d . . . . .
H9A H 0.552218 0.611995 0.266071 0.087 Uiso 1 1 calc GR . . . .
H9B H 0.481996 0.565954 0.265786 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.578665 0.550717 0.293602 0.087 Uiso 1 1 calc GR . . . .
C10 C 0.44860(17) 0.62251(12) 0.5234(4) 0.0543(7) Uani 1 1 d . . . . .
H10A H 0.438780 0.624659 0.637154 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.398178 0.608430 0.471452 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.461200 0.658395 0.482400 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.59743(18) 0.60978(11) 0.8118(3) 0.0481(7) Uani 1 1 d . . . . .
H11 H 0.555337 0.639157 0.827040 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6722(2) 0.62424(14) 0.9177(3) 0.0709(10) Uani 1 1 d . . . . .
H12A H 0.715033 0.596036 0.910529 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.653029 0.627437 1.026949 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.696377 0.658488 0.883337 0.106 Uiso 1 1 calc GR . . . .
C13 C 0.5548(2) 0.55843(12) 0.8725(4) 0.0655(9) Uani 1 1 d . . . . .
H13A H 0.505098 0.550625 0.808169 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.537720 0.563551 0.982329 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.594385 0.528353 0.865719 0.098 Uiso 1 1 calc GR . . . .
B1 B 0.8167(3) 0.750000 0.8299(5) 0.0431(10) Uani 1 2 d S T P A .
H1C H 0.848(3) 0.750000 0.946(4) 0.057(12) Uiso 1 2 d S T P . .
O1 O 0.89432(16) 0.7478(7) 0.4634(3) 0.0447(11) Uani 0.5 1 d D U . A -1
C14 C 0.9306(4) 0.7128(4) 0.3504(11) 0.108(3) Uani 0.5 1 d D U . A -1
H14A H 0.893015 0.709509 0.258000 0.130 Uiso 0.5 1 calc R . . A -1
H14B H 0.938474 0.676687 0.396648 0.130 Uiso 0.5 1 calc R . . A -1
C15 C 1.0106(3) 0.7345(3) 0.3028(8) 0.073(3) Uani 0.5 1 d D U . A -1
H15A H 1.004615 0.756426 0.206144 0.088 Uiso 0.5 1 calc R . . A -1
H15B H 1.051628 0.705438 0.282695 0.088 Uiso 0.5 1 calc R . . A -1
C16 C 1.0374(3) 0.7678(3) 0.4355(7) 0.063(2) Uani 0.5 1 d D U . A -1
H16A H 1.073673 0.747160 0.508448 0.075 Uiso 0.5 1 calc R . . A -1
H16B H 1.068548 0.799832 0.398605 0.075 Uiso 0.5 1 calc R . . A -1
C17 C 0.9587(4) 0.7830(3) 0.5112(11) 0.097(3) Uani 0.5 1 d D U . A -1
H17A H 0.965253 0.781433 0.627042 0.117 Uiso 0.5 1 calc R . . A -1
H17B H 0.943873 0.820322 0.481921 0.117 Uiso 0.5 1 calc R . . A -1


_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
Er1 H1A 2.31(6) . ?
Er1 H1B 2.30(2) . ?
Er1 C1 2.512(2) . ?
Er1 C1 2.512(2) 7_575 ?
Er1 C2 2.517(2) 7_575 ?
Er1 C2 2.517(2) . ?
Er1 C3 2.503(3) . ?
Er1 C3 2.503(3) 7_575 ?
Er1 C4 2.564(3) 7_575 ?
Er1 C4 2.564(3) . ?
Er1 B1 2.489(4) . ?
Er1 O1 2.347(3) . ?
Si1 C1 1.899(3) . ?
Si1 C5 1.900(3) . ?
Si1 C8 1.894(3) . ?
Si1 C11 1.887(3) . ?
C1 C2 1.426(3) . ?
C1 C3 1.420(3) . ?
C2 C2 1.407(5) 7_575 ?
C2 H2 0.98(2) . ?
C3 H3 0.87(2) . ?
C3 C4 1.405(4) . ?
C4 C4 1.404(5) 7_575 ?
C4 H4 0.96(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.535(5) . ?
C5 C7 1.533(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.533(4) . ?
C8 C10 1.536(4) . ?
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 H11 1.0000 . ?
C11 C12 1.534(4) . ?
C11 C13 1.537(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 H1A 1.15(4) . ?
B1 H1B 1.14(3) . ?
B1 H1C 1.10(4) . ?
O1 C14 1.419(10) . ?
O1 C17 1.408(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.439(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.462(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.457(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 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
H1A Er1 H1B 46.7(10) . . ?
C1 Er1 H1A 94.6(7) 7_575 . ?
C1 Er1 H1A 94.6(7) . . ?
C1 Er1 H1B 140.0(7) . . ?
C1 Er1 H1B 102.0(6) 7_575 . ?
C1 Er1 C1 89.01(11) . 7_575 ?
C1 Er1 C2 63.43(8) 7_575 . ?
C1 Er1 C2 32.94(8) 7_575 7_575 ?
C1 Er1 C2 32.94(8) . . ?
C1 Er1 C2 63.43(8) . 7_575 ?
C1 Er1 C4 85.18(8) 7_575 . ?
C1 Er1 C4 62.10(8) . . ?
C1 Er1 C4 62.09(8) 7_575 7_575 ?
C1 Er1 C4 85.18(8) . 7_575 ?
C2 Er1 H1A 77.0(10) 7_575 . ?
C2 Er1 H1A 77.0(10) . . ?
C2 Er1 H1B 121.7(6) . . ?
C2 Er1 H1B 107.6(6) 7_575 . ?
C2 Er1 C2 32.47(11) . 7_575 ?
C2 Er1 C4 82.19(8) 7_575 7_575 ?
C2 Er1 C4 90.99(8) 7_575 . ?
C2 Er1 C4 90.99(8) . 7_575 ?
C2 Er1 C4 82.19(8) . . ?
C3 Er1 H1A 125.5(6) 7_575 . ?
C3 Er1 H1A 125.5(6) . . ?
C3 Er1 H1B 113.3(6) 7_575 . ?
C3 Er1 H1B 160.0(6) . . ?
C3 Er1 C1 32.90(7) 7_575 7_575 ?
C3 Er1 C1 96.80(8) 7_575 . ?
C3 Er1 C1 32.90(7) . . ?
C3 Er1 C1 96.80(8) . 7_575 ?
C3 Er1 C2 61.72(8) . . ?
C3 Er1 C2 61.72(8) 7_575 7_575 ?
C3 Er1 C2 84.73(8) . 7_575 ?
C3 Er1 C2 84.74(8) 7_575 . ?
C3 Er1 C3 86.21(12) 7_575 . ?
C3 Er1 C4 32.16(8) . . ?
C3 Er1 C4 32.16(8) 7_575 7_575 ?
C3 Er1 C4 61.82(9) 7_575 . ?
C3 Er1 C4 61.82(9) . 7_575 ?
C4 Er1 H1A 156.7(8) . . ?
C4 Er1 H1A 156.7(8) 7_575 . ?
C4 Er1 H1B 155.9(7) . . ?
C4 Er1 H1B 134.0(7) 7_575 . ?
C4 Er1 C4 31.79(12) . 7_575 ?
B1 Er1 H1A 27.5(10) . . ?
B1 Er1 H1B 27.1(6) . . ?
B1 Er1 C1 113.48(9) . 7_575 ?
B1 Er1 C1 113.48(9) . . ?
B1 Er1 C2 103.35(12) . . ?
B1 Er1 C2 103.35(12) . 7_575 ?
B1 Er1 C3 136.00(6) . . ?
B1 Er1 C3 136.00(6) . 7_575 ?
B1 Er1 C4 161.17(8) . 7_575 ?
B1 Er1 C4 161.17(8) . . ?
O1 Er1 H1A 115.1(10) . . ?
O1 Er1 H1B 75.5(7) . . ?
O1 Er1 C1 126.3(4) . . ?
O1 Er1 C1 128.6(4) . 7_575 ?
O1 Er1 C2 159.1(3) . . ?
O1 Er1 C2 161.2(3) . 7_575 ?
O1 Er1 C3 99.8(3) . 7_575 ?
O1 Er1 C3 98.0(3) . . ?
O1 Er1 C4 82.09(13) . . ?
O1 Er1 C4 82.81(15) . 7_575 ?
O1 Er1 B1 87.62(13) . . ?
C1 Si1 C5 109.90(12) . . ?
C8 Si1 C1 107.42(12) . . ?
C8 Si1 C5 108.06(13) . . ?
C11 Si1 C1 111.32(11) . . ?
C11 Si1 C5 113.23(13) . . ?
C11 Si1 C8 106.64(12) . . ?
Si1 C1 Er1 137.45(12) . . ?
C2 C1 Er1 73.72(14) . . ?
C2 C1 Si1 115.12(17) . . ?
C3 C1 Er1 73.23(14) . . ?
C3 C1 Si1 115.03(18) . . ?
C3 C1 C2 129.6(2) . . ?
Er1 C2 H2 128.2(12) . . ?
C1 C2 Er1 73.33(13) . . ?
C1 C2 H2 112.0(13) . . ?
C2 C2 Er1 73.77(5) 7_575 . ?
C2 C2 C1 137.85(14) 7_575 . ?
C2 C2 H2 108.9(13) 7_575 . ?
Er1 C3 H3 126.9(16) . . ?
C1 C3 Er1 73.87(14) . . ?
C1 C3 H3 113.4(16) . . ?
C4 C3 Er1 76.31(15) . . ?
C4 C3 C1 135.9(3) . . ?
C4 C3 H3 110.4(16) . . ?
Er1 C4 H4 133.6(13) . . ?
C3 C4 Er1 71.53(15) . . ?
C3 C4 H4 109.0(17) . . ?
C4 C4 Er1 74.11(6) 7_575 . ?
C4 C4 C3 135.86(15) 7_575 . ?
C4 C4 H4 114.7(17) 7_575 . ?
Si1 C5 H5 106.2 . . ?
C6 C5 Si1 115.4(2) . . ?
C6 C5 H5 106.2 . . ?
C7 C5 Si1 112.4(2) . . ?
C7 C5 H5 106.2 . . ?
C7 C5 C6 109.6(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8 107.4 . . ?
C9 C8 Si1 113.13(18) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C10 110.1(2) . . ?
C10 C8 Si1 111.25(18) . . ?
C10 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11 105.7 . . ?
C12 C11 Si1 114.6(2) . . ?
C12 C11 H11 105.7 . . ?
C12 C11 C13 109.9(2) . . ?
C13 C11 Si1 114.35(19) . . ?
C13 C11 H11 105.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Er1 B1 H1A 67(3) . . ?
Er1 B1 H1B 67.1(13) . . ?
Er1 B1 H1C 176(2) . . ?
H1A B1 H1B 105(2) . . ?
H1A B1 H1C 117(4) . . ?
H1B B1 H1C 110.9(16) . . ?
C14 O1 Er1 129.1(7) . . ?
C17 O1 Er1 124.5(6) . . ?
C17 O1 C14 106.4(4) . . ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
O1 C14 C15 108.5(6) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C14 C15 C16 104.7(5) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 C15 103.7(5) . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
O1 C17 C16 109.5(5) . . ?
O1 C17 H17A 109.8 . . ?
O1 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_smcottips_thf
_database_code_depnum_ccdc_archive 'CCDC 2067570'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H68 B O2 Si2 Sm'
_chemical_formula_sum            'C34 H68 B O2 Si2 Sm'
_chemical_formula_weight         726.22
_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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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                   7.5051(3)
_cell_length_b                   26.3267(9)
_cell_length_c                   19.4417(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.004(3)
_cell_angle_gamma                90
_cell_volume                     3804.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22352
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.31
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.4214
_exptl_absorpt_correction_T_min  0.1989
_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            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.701
_diffrn_reflns_theta_min         1.310
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6251
_reflns_number_total             7993
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -3.387
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.021
_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)+(0.0969P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1380
_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 Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Sm1 Sm 0.28158(3) 0.69829(2) 0.53191(2) 0.02826(10) Uani 1 1 d . . . . .
H1A H 0.562(8) 0.666(3) 0.520(4) 0.08(2) Uiso 1 1 d . . . . .
H1B H 0.539(6) 0.719(2) 0.481(2) 0.039(13) Uiso 1 1 d . . . . .
H1C H 0.452(9) 0.652(3) 0.448(3) 0.08(2) Uiso 1 1 d . . . . .
Si1 Si 0.48791(15) 0.59965(5) 0.69510(6) 0.0287(2) Uani 1 1 d . . . . .
Si2 Si 0.40018(17) 0.85408(5) 0.60015(6) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.1096(4) 0.62508(12) 0.46912(15) 0.0363(7) Uani 1 1 d . . . . .
O2 O 0.1547(4) 0.73570(12) 0.41811(15) 0.0364(7) Uani 1 1 d . . . . .
C1 C 0.3622(6) 0.65855(17) 0.6582(2) 0.0296(9) Uani 1 1 d . . . . .
C2 C 0.1716(6) 0.65465(16) 0.6413(2) 0.0292(9) Uani 1 1 d . . . . .
H2 H 0.129263 0.621707 0.650649 0.035 Uiso 1 1 calc R . . . .
C3 C 0.0315(6) 0.68694(17) 0.6144(2) 0.0327(9) Uani 1 1 d . . . . .
H3 H -0.082237 0.670579 0.611021 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0156(6) 0.73771(18) 0.5910(2) 0.0343(10) Uani 1 1 d . . . . .
H4 H -0.105081 0.747084 0.574666 0.041 Uiso 1 1 calc R . . . .
C5 C 0.1386(6) 0.77764(17) 0.5864(2) 0.0337(9) Uani 1 1 d . . . . .
H5 H 0.079482 0.807416 0.567347 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3265(6) 0.78529(17) 0.6024(2) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.4662(6) 0.75158(16) 0.6310(2) 0.0297(9) Uani 1 1 d . . . . .
H7 H 0.580112 0.767957 0.637046 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4808(6) 0.70037(16) 0.6529(2) 0.0338(10) Uani 1 1 d . . . . .
H8 H 0.602389 0.691290 0.668110 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6223(6) 0.57462(17) 0.6268(2) 0.0350(10) Uani 1 1 d . . . . .
H9 H 0.674315 0.605374 0.606899 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7846(7) 0.5403(2) 0.6520(3) 0.0465(12) Uani 1 1 d . . . . .
H10A H 0.868828 0.558625 0.686351 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.845453 0.530813 0.612448 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.742848 0.509544 0.673323 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.5021(7) 0.5501(2) 0.5662(2) 0.0463(12) Uani 1 1 d . . . . .
H11A H 0.456027 0.517672 0.581244 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.571972 0.544009 0.527984 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.401055 0.572709 0.550364 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.3218(6) 0.54961(17) 0.7174(2) 0.0338(10) Uani 1 1 d . . . . .
H12 H 0.227382 0.546750 0.675869 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4027(7) 0.49663(19) 0.7299(3) 0.0460(12) Uani 1 1 d . . . . .
H13A H 0.455097 0.485729 0.688884 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.308288 0.472713 0.738573 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.496673 0.497458 0.770307 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.2237(7) 0.5651(2) 0.7784(2) 0.0448(12) Uani 1 1 d . . . . .
H14A H 0.308720 0.564754 0.821520 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.125895 0.541074 0.782315 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.174009 0.599342 0.770346 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.6504(6) 0.61974(18) 0.7742(2) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.755812 0.635486 0.756112 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5727(7) 0.6609(2) 0.8174(2) 0.0444(12) Uani 1 1 d . . . . .
H16A H 0.535165 0.690125 0.787701 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.664644 0.671520 0.855415 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.468502 0.647202 0.836538 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.7265(7) 0.5764(2) 0.8230(3) 0.0464(12) Uani 1 1 d . . . . .
H17A H 0.779545 0.550345 0.796088 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.629300 0.561363 0.845060 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.819130 0.589938 0.858815 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.3922(7) 0.8803(2) 0.6906(2) 0.0430(11) Uani 1 1 d . . . . .
H18 H 0.427994 0.916817 0.689904 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5266(8) 0.8539(2) 0.7466(3) 0.0562(15) Uani 1 1 d . . . . .
H19A H 0.487967 0.818779 0.752669 0.084 Uiso 1 1 calc GR . . . .
H19B H 0.530859 0.872185 0.790706 0.084 Uiso 1 1 calc GR . . . .
H19C H 0.646538 0.853842 0.732091 0.084 Uiso 1 1 calc GR . . . .
C20 C 0.2022(9) 0.8786(3) 0.7118(3) 0.0708(19) Uani 1 1 d . . . . .
H20A H 0.117558 0.895827 0.676527 0.106 Uiso 1 1 calc GR . . . .
H20B H 0.203082 0.895660 0.756668 0.106 Uiso 1 1 calc GR . . . .
H20C H 0.165079 0.843122 0.715852 0.106 Uiso 1 1 calc GR . . . .
C21 C 0.6402(6) 0.86090(18) 0.5810(2) 0.0365(10) Uani 1 1 d . . . . .
H21 H 0.715965 0.838767 0.615227 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6694(7) 0.8425(2) 0.5096(3) 0.0481(12) Uani 1 1 d . . . . .
H22A H 0.638218 0.806433 0.504790 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.795976 0.847197 0.503691 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.593023 0.862065 0.474041 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.7139(8) 0.9153(2) 0.5930(3) 0.0602(16) Uani 1 1 d . . . . .
H23A H 0.648436 0.938182 0.558623 0.090 Uiso 1 1 calc GR . . . .
H23B H 0.842130 0.915718 0.588216 0.090 Uiso 1 1 calc GR . . . .
H23C H 0.697924 0.926512 0.639821 0.090 Uiso 1 1 calc GR . . . .
C24 C 0.2326(7) 0.89288(18) 0.5389(2) 0.0370(10) Uani 1 1 d . . . . .
H24 H 0.113519 0.887084 0.555143 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2085(7) 0.8745(3) 0.4631(2) 0.0595(17) Uani 1 1 d . . . . .
H25A H 0.317499 0.882063 0.442552 0.089 Uiso 1 1 calc GR . . . .
H25B H 0.105484 0.891856 0.436740 0.089 Uiso 1 1 calc GR . . . .
H25C H 0.187188 0.837727 0.461811 0.089 Uiso 1 1 calc GR . . . .
C26 C 0.2610(9) 0.9498(2) 0.5425(4) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.288101 0.960330 0.591222 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.151567 0.967007 0.520877 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.361677 0.958946 0.517840 0.109 Uiso 1 1 calc GR . . . .
C27 C 0.1351(7) 0.6075(2) 0.4003(2) 0.0434(11) Uani 1 1 d . . . . .
H27A H 0.231987 0.581783 0.403193 0.052 Uiso 1 1 calc R . . . .
H27B H 0.166066 0.636159 0.371200 0.052 Uiso 1 1 calc R . . . .
C28 C -0.0434(7) 0.5847(2) 0.3712(3) 0.0486(12) Uani 1 1 d . . . . .
H28A H -0.028751 0.558766 0.335525 0.058 Uiso 1 1 calc R . . . .
H28B H -0.127949 0.611154 0.350358 0.058 Uiso 1 1 calc R . . . .
C29 C -0.1087(8) 0.5610(2) 0.4337(3) 0.0562(15) Uani 1 1 d . . . . .
H29A H -0.075211 0.524622 0.437499 0.067 Uiso 1 1 calc R . . . .
H29B H -0.241074 0.563922 0.430501 0.067 Uiso 1 1 calc R . . . .
C30 C -0.0163(7) 0.5905(2) 0.4958(3) 0.0435(11) Uani 1 1 d . . . . .
H30A H -0.105823 0.609844 0.518118 0.052 Uiso 1 1 calc R . . . .
H30B H 0.048523 0.567133 0.530457 0.052 Uiso 1 1 calc R . . . .
C31 C 0.2522(7) 0.7523(2) 0.3619(3) 0.0481(12) Uani 1 1 d . . . . .
H31A H 0.318610 0.723507 0.344726 0.058 Uiso 1 1 calc R . . . .
H31B H 0.338917 0.779477 0.378205 0.058 Uiso 1 1 calc R . . . .
C32 C 0.1094(9) 0.7719(3) 0.3052(3) 0.0627(16) Uani 1 1 d . . . . .
H32A H 0.090408 0.808837 0.310037 0.075 Uiso 1 1 calc R . . . .
H32B H 0.142261 0.764856 0.258544 0.075 Uiso 1 1 calc R . . . .
C33 C -0.0549(8) 0.7423(2) 0.3174(3) 0.0607(16) Uani 1 1 d . . . . .
H33A H -0.166660 0.759886 0.297255 0.073 Uiso 1 1 calc R . . . .
H33B H -0.053825 0.707690 0.297487 0.073 Uiso 1 1 calc R . . . .
C34 C -0.0372(7) 0.7406(2) 0.3954(3) 0.0486(13) Uani 1 1 d . . . . .
H34A H -0.084549 0.772179 0.413829 0.058 Uiso 1 1 calc R . . . .
H34B H -0.103419 0.711246 0.411050 0.058 Uiso 1 1 calc R . . . .
B1 B 0.5621(8) 0.6770(2) 0.4674(3) 0.0399(12) Uani 1 1 d . . . . .
H1D H 0.659(7) 0.661(2) 0.432(3) 0.059(16) Uiso 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
Sm1 H1A 2.32(6) . ?
Sm1 H1B 2.35(5) . ?
Sm1 H1C 2.52(6) . ?
Sm1 O1 2.536(3) . ?
Sm1 O2 2.487(3) . ?
Sm1 C1 2.660(4) . ?
Sm1 C2 2.648(4) . ?
Sm1 C3 2.650(5) . ?
Sm1 C4 2.649(4) . ?
Sm1 C5 2.637(4) . ?
Sm1 C6 2.667(4) . ?
Sm1 C7 2.619(4) . ?
Sm1 C8 2.606(5) . ?
Sm1 B1 2.656(6) . ?
Si1 C1 1.903(5) . ?
Si1 C9 1.894(4) . ?
Si1 C12 1.904(4) . ?
Si1 C15 1.900(4) . ?
Si2 C6 1.896(5) . ?
Si2 C18 1.898(5) . ?
Si2 C21 1.898(5) . ?
Si2 C24 1.904(5) . ?
O1 C27 1.452(5) . ?
O1 C30 1.458(5) . ?
O2 C31 1.463(5) . ?
O2 C34 1.453(6) . ?
C1 C2 1.426(6) . ?
C1 C8 1.429(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(6) . ?
C6 C7 1.426(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(6) . ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.541(7) . ?
C9 C11 1.525(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.527(6) . ?
C12 C14 1.536(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(6) . ?
C15 C17 1.541(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.543(7) . ?
C18 C20 1.539(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.515(6) . ?
C21 C23 1.541(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.538(7) . ?
C24 C26 1.514(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.508(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.505(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
B1 H1A 1.07(7) . ?
B1 H1B 1.16(5) . ?
B1 H1C 1.08(7) . ?
B1 H1D 1.15(6) . ?

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
H1A Sm1 H1B 40(2) . . ?
H1A Sm1 H1C 38(2) . . ?
H1B Sm1 H1C 47(2) . . ?
O1 Sm1 H1A 94.6(17) . . ?
O1 Sm1 H1B 111.6(13) . . ?
O1 Sm1 H1C 65.8(16) . . ?
O1 Sm1 C1 100.40(12) . . ?
O1 Sm1 C2 82.08(11) . . ?
O1 Sm1 C3 81.36(12) . . ?
O1 Sm1 C4 98.21(12) . . ?
O1 Sm1 C5 125.96(12) . . ?
O1 Sm1 C6 156.88(12) . . ?
O1 Sm1 C7 160.55(12) . . ?
O1 Sm1 C8 129.79(12) . . ?
O1 Sm1 B1 89.75(15) . . ?
O2 Sm1 H1A 107.5(17) . . ?
O2 Sm1 H1B 76.6(12) . . ?
O2 Sm1 H1C 77.5(15) . . ?
O2 Sm1 O1 76.50(11) . . ?
O2 Sm1 C1 170.62(12) . . ?
O2 Sm1 C2 139.70(12) . . ?
O2 Sm1 C3 111.55(12) . . ?
O2 Sm1 C4 90.71(12) . . ?
O2 Sm1 C5 85.22(12) . . ?
O2 Sm1 C6 97.04(12) . . ?
O2 Sm1 C7 122.71(12) . . ?
O2 Sm1 C8 153.52(12) . . ?
O2 Sm1 B1 83.92(14) . . ?
C1 Sm1 H1A 81.4(17) . . ?
C1 Sm1 H1B 112.7(12) . . ?
C1 Sm1 H1C 109.5(15) . . ?
C1 Sm1 C6 82.36(13) . . ?
C2 Sm1 H1A 107.9(17) . . ?
C2 Sm1 H1B 143.6(12) . . ?
C2 Sm1 H1C 123.4(15) . . ?
C2 Sm1 C1 31.17(12) . . ?
C2 Sm1 C3 30.56(13) . . ?
C2 Sm1 C4 58.93(13) . . ?
C2 Sm1 C6 89.49(13) . . ?
C2 Sm1 B1 130.06(16) . . ?
C3 Sm1 H1A 138.4(17) . . ?
C3 Sm1 H1B 166.5(12) . . ?
C3 Sm1 H1C 143.2(16) . . ?
C3 Sm1 C1 59.09(13) . . ?
C3 Sm1 C6 80.51(13) . . ?
C3 Sm1 B1 159.50(17) . . ?
C4 Sm1 H1A 159.8(17) . . ?
C4 Sm1 H1B 143.3(13) . . ?
C4 Sm1 H1C 161.8(16) . . ?
C4 Sm1 C1 80.91(13) . . ?
C4 Sm1 C3 30.90(13) . . ?
C4 Sm1 C6 59.30(14) . . ?
C4 Sm1 B1 169.12(17) . . ?
C5 Sm1 H1A 139.5(17) . . ?
C5 Sm1 H1B 112.7(13) . . ?
C5 Sm1 H1C 156.2(15) . . ?
C5 Sm1 C1 89.65(13) . . ?
C5 Sm1 C2 80.31(13) . . ?
C5 Sm1 C3 58.95(14) . . ?
C5 Sm1 C4 30.94(14) . . ?
C5 Sm1 C6 30.95(13) . . ?
C5 Sm1 B1 138.64(17) . . ?
C6 Sm1 H1A 108.5(17) . . ?
C6 Sm1 H1B 87.8(13) . . ?
C6 Sm1 H1C 135.2(16) . . ?
C7 Sm1 H1A 82.9(17) . . ?
C7 Sm1 H1B 78.7(12) . . ?
C7 Sm1 H1C 118.1(16) . . ?
C7 Sm1 C1 60.15(13) . . ?
C7 Sm1 C2 80.42(13) . . ?
C7 Sm1 C3 87.81(14) . . ?
C7 Sm1 C4 79.89(14) . . ?
C7 Sm1 C5 58.89(14) . . ?
C7 Sm1 C6 31.30(13) . . ?
C7 Sm1 B1 95.04(17) . . ?
C8 Sm1 H1A 71.4(17) . . ?
C8 Sm1 H1B 88.5(12) . . ?
C8 Sm1 H1C 108.3(15) . . ?
C8 Sm1 C1 31.46(13) . . ?
C8 Sm1 C2 59.22(14) . . ?
C8 Sm1 C3 79.74(14) . . ?
C8 Sm1 C4 88.44(14) . . ?
C8 Sm1 C5 80.53(14) . . ?
C8 Sm1 C6 60.16(14) . . ?
C8 Sm1 C7 31.38(13) . . ?
C8 Sm1 B1 92.17(17) . . ?
B1 Sm1 H1A 23.6(17) . . ?
B1 Sm1 H1B 26.0(13) . . ?
B1 Sm1 H1C 24.0(16) . . ?
B1 Sm1 C1 105.04(16) . . ?
B1 Sm1 C6 111.88(17) . . ?
C1 Si1 C12 110.1(2) . . ?
C9 Si1 C1 107.69(19) . . ?
C9 Si1 C12 110.4(2) . . ?
C9 Si1 C15 108.7(2) . . ?
C15 Si1 C1 107.9(2) . . ?
C15 Si1 C12 112.0(2) . . ?
C6 Si2 C18 106.1(2) . . ?
C6 Si2 C21 112.5(2) . . ?
C6 Si2 C24 111.0(2) . . ?
C18 Si2 C24 106.3(2) . . ?
C21 Si2 C18 107.5(2) . . ?
C21 Si2 C24 112.9(2) . . ?
C27 O1 Sm1 124.2(2) . . ?
C27 O1 C30 107.7(3) . . ?
C30 O1 Sm1 127.9(3) . . ?
C31 O2 Sm1 127.8(3) . . ?
C34 O2 Sm1 123.1(3) . . ?
C34 O2 C31 108.9(4) . . ?
Si1 C1 Sm1 134.87(19) . . ?
C2 C1 Sm1 73.9(2) . . ?
C2 C1 Si1 117.2(3) . . ?
C2 C1 C8 130.8(4) . . ?
C8 C1 Sm1 72.2(2) . . ?
C8 C1 Si1 112.0(3) . . ?
Sm1 C2 H2 134.4 . . ?
C1 C2 Sm1 74.9(2) . . ?
C1 C2 H2 111.9 . . ?
C3 C2 Sm1 74.8(2) . . ?
C3 C2 C1 136.2(4) . . ?
C3 C2 H2 111.9 . . ?
Sm1 C3 H3 135.6 . . ?
C2 C3 Sm1 74.6(2) . . ?
C2 C3 H3 111.9 . . ?
C2 C3 C4 136.3(4) . . ?
C4 C3 Sm1 74.5(3) . . ?
C4 C3 H3 111.9 . . ?
Sm1 C4 H4 134.3 . . ?
C3 C4 Sm1 74.6(3) . . ?
C3 C4 H4 112.8 . . ?
C5 C4 Sm1 74.0(3) . . ?
C5 C4 C3 134.4(4) . . ?
C5 C4 H4 112.8 . . ?
Sm1 C5 H5 133.8 . . ?
C4 C5 Sm1 75.0(3) . . ?
C4 C5 H5 111.4 . . ?
C4 C5 C6 137.1(4) . . ?
C6 C5 Sm1 75.7(3) . . ?
C6 C5 H5 111.4 . . ?
Si2 C6 Sm1 145.6(2) . . ?
C5 C6 Sm1 73.4(3) . . ?
C5 C6 Si2 114.6(3) . . ?
C5 C6 C7 130.8(4) . . ?
C7 C6 Sm1 72.5(2) . . ?
C7 C6 Si2 113.7(3) . . ?
Sm1 C7 H7 135.1 . . ?
C6 C7 Sm1 76.2(3) . . ?
C6 C7 H7 111.4 . . ?
C8 C7 Sm1 73.8(3) . . ?
C8 C7 C6 137.1(4) . . ?
C8 C7 H7 111.4 . . ?
Sm1 C8 H8 133.0 . . ?
C1 C8 Sm1 76.4(2) . . ?
C1 C8 H8 111.4 . . ?
C7 C8 Sm1 74.8(2) . . ?
C7 C8 C1 137.2(4) . . ?
C7 C8 H8 111.4 . . ?
Si1 C9 H9 105.3 . . ?
C10 C9 Si1 117.1(3) . . ?
C10 C9 H9 105.3 . . ?
C11 C9 Si1 111.9(3) . . ?
C11 C9 H9 105.3 . . ?
C11 C9 C10 110.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12 106.3 . . ?
C13 C12 Si1 114.2(3) . . ?
C13 C12 H12 106.3 . . ?
C13 C12 C14 110.0(4) . . ?
C14 C12 Si1 113.0(3) . . ?
C14 C12 H12 106.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15 106.3 . . ?
C16 C15 Si1 112.9(3) . . ?
C16 C15 H15 106.3 . . ?
C16 C15 C17 108.9(4) . . ?
C17 C15 Si1 115.7(3) . . ?
C17 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18 107.0 . . ?
C19 C18 Si2 112.8(4) . . ?
C19 C18 H18 107.0 . . ?
C20 C18 Si2 112.8(4) . . ?
C20 C18 H18 107.0 . . ?
C20 C18 C19 109.7(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21 106.4 . . ?
C22 C21 Si2 114.3(3) . . ?
C22 C21 H21 106.4 . . ?
C22 C21 C23 109.9(4) . . ?
C23 C21 Si2 112.9(3) . . ?
C23 C21 H21 106.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24 105.2 . . ?
C25 C24 Si2 114.1(4) . . ?
C25 C24 H24 105.2 . . ?
C26 C24 Si2 115.2(4) . . ?
C26 C24 H24 105.2 . . ?
C26 C24 C25 110.7(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 110.9 . . ?
O1 C27 H27B 110.9 . . ?
O1 C27 C28 104.5(4) . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C27 C28 C29 103.5(4) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C28 C29 C30 105.3(4) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
O1 C30 C29 106.5(4) . . ?
O1 C30 H30A 110.4 . . ?
O1 C30 H30B 110.4 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
O2 C31 H31A 110.6 . . ?
O2 C31 H31B 110.6 . . ?
O2 C31 C32 105.6(4) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 C31 102.7(4) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C32 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33 C32 102.4(5) . . ?
C34 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
O2 C34 C33 104.7(4) . . ?
O2 C34 H34A 110.8 . . ?
O2 C34 H34B 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
Sm1 B1 H1A 60(3) . . ?
Sm1 B1 H1B 62(2) . . ?
Sm1 B1 H1C 71(3) . . ?
Sm1 B1 H1D 166(3) . . ?
H1A B1 H1B 92(4) . . ?
H1A B1 H1C 93(5) . . ?
H1A B1 H1D 123(4) . . ?
H1B B1 H1C 122(4) . . ?
H1B B1 H1D 128(4) . . ?
H1C B1 H1D 95(4) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT972_smcottips_thf       
;
PROBLEM: Check Calcd Resid. Dens. 0.87A From Sm1 -3.41 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. Its presence is likely due imperfections in the absorption corrections. 
;
####################################################################### 
# 
# 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_lmm150_toluene
_database_code_depnum_ccdc_archive 'CCDC 2067575'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Er Li O Pb Si4'
_chemical_formula_sum            'C58 H96 Er Li O Pb Si4'
_chemical_formula_weight         1303.09
_chemical_absolute_configuration ?
_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'
Er Er -0.2586 4.9576 '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'
Pb Pb -3.3944 10.1111 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3164(4)
_cell_length_b                   13.3190(3)
_cell_length_c                   16.7792(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.425(3)
_cell_angle_gamma                90
_cell_volume                     2951.02(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49746
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.290
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.5494
_exptl_absorpt_correction_T_min  0.2900
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1322
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0370
-1 0 1 0.0390
1 -5 1 0.1870
-1 5 -1 0.1880
-1 -4 -4 0.0630
1 4 3 0.0640
-1 -3 7 0.1770
1 3 -6 0.1650
1 4 7 0.0890

_exptl_crystal_recrystallization_method 
'The material was recrystallised from hot toluene by cooling to room temperature'
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
 716 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  StadiVari
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                13996
_reflns_number_total             16698
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Flack x determined using 5676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         16698
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      0.948
_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)+(0.0314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0677
_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 Ternary CH refined with riding coordinates:
 C43(H43), C40(H40), C37(H37), C49(H49), C52(H52), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C7(H7), C6(H6), C31(H31), C36(H36), C16(H16), C13(H13), C8(H8),
 C9(H9), C35(H35), C33(H33), C15(H15), C12(H12), C10(H10), C14(H14), C30(H30)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C44(H44A,H44B,H44C), C42(H42A,
 H42B,H42C), C45(H45A,H45B,H45C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C),
 C50(H50A,H50B,H50C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C48(H48A,H48B,
 H48C), C51(H51A,H51B,H51C), C39(H39A,H39B,H39C), C53(H53A,H53B,H53C), C27(H27A,
 H27B,H27C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C26(H26A,H26B,H26C)
;
_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 0.59642(2) 0.64849(2) 0.33283(2) 0.01611(6) Uani 1 1 d . . . . .
Si1 Si 0.46522(14) 0.71212(13) 0.14218(12) 0.0179(4) Uani 1 1 d . . . . .
Si2 Si 0.84876(14) 0.57393(13) 0.39282(11) 0.0170(4) Uani 1 1 d . . . . .
Si4 Si 1.01335(14) 0.96080(13) 0.20964(12) 0.0177(4) Uani 1 1 d . . . . .
Si3 Si 0.65473(15) 0.94725(13) 0.47515(12) 0.0180(4) Uani 1 1 d . . . . .
O1 O 0.6262(4) 0.3793(3) 0.1886(3) 0.0260(12) Uani 1 1 d . . . . .
C43 C 0.6727(6) 0.8332(5) 0.5441(4) 0.0218(15) Uani 1 1 d . . . . .
H43 H 0.651136 0.773429 0.510130 0.026 Uiso 1 1 calc R . . . .
C41 C 0.4815(6) 1.0796(5) 0.4293(5) 0.0274(17) Uani 1 1 d . . . . .
H41A H 0.520222 1.134782 0.456948 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.409198 1.089483 0.432538 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.492965 1.078220 0.372784 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.5905(5) 0.6736(4) 0.1964(4) 0.0157(14) Uani 1 1 d . . . . .
C21 C 0.3972(5) 0.7898(5) 0.2120(4) 0.0250(16) Uani 1 1 d . . . . .
H21A H 0.397700 0.754503 0.263279 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.327064 0.800765 0.187785 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.431393 0.854730 0.221303 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.6884(4) 0.6565(5) 0.0753(4) 0.0157(12) Uani 1 1 d . . . . .
C40 C 0.5156(5) 0.9808(5) 0.4690(4) 0.0228(15) Uani 1 1 d . . . . .
H40 H 0.504360 0.989905 0.526311 0.027 Uiso 1 1 calc R . . . .
C2 C 0.6819(4) 0.6526(5) 0.1639(4) 0.0144(12) Uani 1 1 d . . . . .
C22 C 0.4727(5) 0.7912(5) 0.0506(4) 0.0247(16) Uani 1 1 d . . . . .
H22A H 0.520569 0.846352 0.064141 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.405608 0.818674 0.031642 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.495849 0.749803 0.008270 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.4196(6) 0.5223(5) 0.0618(5) 0.0283(17) Uani 1 1 d . . . . .
H19A H 0.442100 0.553535 0.014227 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.368213 0.471341 0.044841 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.477582 0.490645 0.094186 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.6981(5) 0.9533(5) 0.1674(5) 0.0192(15) Uani 1 1 d . . . . .
H32 H 0.669513 0.961115 0.112847 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6539(5) 0.5771(5) -0.0555(5) 0.0265(16) Uani 1 1 d . . . . .
H7 H 0.629874 0.520703 -0.086993 0.032 Uiso 1 1 calc R . . . .
C37 C 0.7380(5) 1.0529(5) 0.5219(4) 0.0215(15) Uani 1 1 d . . . . .
H37 H 0.807384 1.023654 0.534713 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6543(5) 0.5746(5) 0.0267(4) 0.0203(14) Uani 1 1 d . . . . .
H6 H 0.630944 0.516040 0.050940 0.024 Uiso 1 1 calc R . . . .
C38 C 0.7490(5) 1.1418(6) 0.4657(4) 0.0283(15) Uani 1 1 d . . . . .
H38A H 0.776331 1.118112 0.417561 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.795158 1.191529 0.493525 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.682539 1.172611 0.450097 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.6245(5) 0.9541(4) 0.2208(4) 0.0192(14) Uani 1 1 d . . . . .
H31 H 0.558060 0.963268 0.193546 0.023 Uiso 1 1 calc R . . . .
C36 C 0.8062(5) 0.9140(5) 0.3777(4) 0.0181(14) Uani 1 1 d . . . . .
H36 H 0.835464 0.899299 0.431112 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9577(5) 0.6435(6) 0.2157(4) 0.0223(13) Uani 1 1 d . . . . .
H16 H 0.957446 0.701064 0.249117 0.027 Uiso 1 1 calc R . . . .
C28 C 0.9637(5) 0.6534(6) 0.4210(4) 0.0279(15) Uani 1 1 d . . . . .
H28A H 1.012071 0.642262 0.382581 0.042 Uiso 1 1 calc GR . . . .
H28B H 0.995257 0.635221 0.475145 0.042 Uiso 1 1 calc GR . . . .
H28C H 0.944064 0.724333 0.420195 0.042 Uiso 1 1 calc GR . . . .
C58 C 0.6890(6) 0.3060(6) 0.1548(5) 0.0314(17) Uani 1 1 d . . . . .
H58A H 0.759596 0.309443 0.181643 0.038 Uiso 1 1 calc R . . . .
H58B H 0.688864 0.317775 0.096534 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7828(5) 0.8141(6) 0.5804(5) 0.0328(17) Uani 1 1 d . . . . .
H44A H 0.825238 0.807784 0.537139 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.786487 0.751967 0.611927 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.806909 0.870391 0.615376 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.9633(6) 0.4797(6) 0.1172(5) 0.0284(17) Uani 1 1 d . . . . .
H13 H 0.965009 0.423041 0.083085 0.034 Uiso 1 1 calc R . . . .
C42 C 0.4437(5) 0.8954(5) 0.4388(5) 0.0285(17) Uani 1 1 d . . . . .
H42A H 0.437492 0.892206 0.380021 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.376909 0.907774 0.455483 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.470580 0.831662 0.461574 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.6879(5) 0.6605(6) -0.0923(4) 0.0282(16) Uani 1 1 d . . . . .
H8 H 0.686732 0.662706 -0.148966 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7240(6) 0.7412(5) -0.0449(4) 0.0269(17) Uani 1 1 d . . . . .
H9 H 0.749806 0.798541 -0.069079 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8675(5) 0.5955(5) 0.1903(4) 0.0168(14) Uani 1 1 d . . . . .
C45 C 0.6070(6) 0.8336(5) 0.6137(5) 0.0307(18) Uani 1 1 d . . . . .
H45A H 0.625837 0.890926 0.649081 0.046 Uiso 1 1 calc GR . . . .
H45B H 0.618083 0.771114 0.644483 0.046 Uiso 1 1 calc GR . . . .
H45C H 0.535344 0.838858 0.591666 0.046 Uiso 1 1 calc GR . . . .
C55 C 0.5457(6) 0.3277(5) 0.2214(6) 0.045(2) Uani 1 1 d . . . . .
H55A H 0.482527 0.329708 0.183167 0.054 Uiso 1 1 calc R . . . .
H55B H 0.532741 0.358953 0.272587 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3743(5) 0.6028(5) 0.1120(4) 0.0213(15) Uani 1 1 d . . . . .
C29 C 0.6990(5) 0.9277(5) 0.3731(4) 0.0181(14) Uani 1 1 d . . . . .
C35 C 0.8807(5) 0.9164(4) 0.3245(4) 0.0184(14) Uani 1 1 d . . . . .
H35 H 0.946468 0.905429 0.352579 0.022 Uiso 1 1 calc R . . . .
C24 C 0.9380(6) 0.4046(6) 0.4727(5) 0.0333(19) Uani 1 1 d . . . . .
H24A H 0.993489 0.449462 0.493617 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.963553 0.335743 0.470717 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.884872 0.407009 0.508061 0.050 Uiso 1 1 calc GR . . . .
C49 C 1.1155(5) 0.9563(5) 0.3000(4) 0.0200(14) Uani 1 1 d . . . . .
H49 H 1.084236 0.985243 0.346008 0.024 Uiso 1 1 calc R . . . .
C33 C 0.8050(5) 0.9436(4) 0.1765(4) 0.0188(15) Uani 1 1 d . . . . .
H33 H 0.830261 0.946527 0.126099 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3444(6) 0.5514(5) 0.1871(4) 0.0260(16) Uani 1 1 d . . . . .
H18A H 0.405463 0.527979 0.220839 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.300338 0.493968 0.171026 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.308236 0.599238 0.217393 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.7598(5) 0.6183(4) 0.3041(4) 0.0153(13) Uani 1 1 d . . . . .
C15 C 1.0483(6) 0.6101(5) 0.1938(5) 0.0285(17) Uani 1 1 d . . . . .
H15 H 1.109260 0.644781 0.212383 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7706(5) 0.6249(4) 0.2203(4) 0.0134(13) Uani 1 1 d . . . . .
C12 C 0.8706(5) 0.5139(5) 0.1383(4) 0.0234(16) Uani 1 1 d . . . . .
H12 H 0.809489 0.481349 0.116984 0.028 Uiso 1 1 calc R . . . .
C50 C 1.2096(6) 1.0208(5) 0.2921(5) 0.0281(17) Uani 1 1 d . . . . .
H50A H 1.244350 0.994433 0.248507 0.042 Uiso 1 1 calc GR . . . .
H50B H 1.255508 1.018654 0.342656 0.042 Uiso 1 1 calc GR . . . .
H50C H 1.188773 1.090312 0.280107 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.7226(5) 0.7391(5) 0.0375(4) 0.0217(15) Uani 1 1 d . . . . .
H10 H 0.745918 0.796023 0.068650 0.026 Uiso 1 1 calc R . . . .
C23 C 0.8940(5) 0.4382(5) 0.3878(4) 0.0218(15) Uani 1 1 d . . . . .
C25 C 0.8067(7) 0.3698(5) 0.3586(6) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.753173 0.377471 0.393101 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.830106 0.300011 0.360365 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.779945 0.387557 0.303172 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.2786(5) 0.6425(7) 0.0626(4) 0.0309(16) Uani 1 1 d . . . . .
H20A H 0.249492 0.696039 0.092519 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.229445 0.587839 0.052108 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.295324 0.669181 0.011539 0.046 Uiso 1 1 calc GR . . . .
C48 C 0.9757(7) 1.1648(5) 0.2404(5) 0.039(2) Uani 1 1 d . . . . .
H48A H 0.907808 1.146491 0.252090 0.058 Uiso 1 1 calc GR . . . .
H48B H 0.975505 1.234787 0.222346 0.058 Uiso 1 1 calc GR . . . .
H48C H 1.024219 1.157103 0.289184 0.058 Uiso 1 1 calc GR . . . .
C14 C 1.0512(6) 0.5282(5) 0.1460(5) 0.0289(18) Uani 1 1 d . . . . .
H14 H 1.114164 0.504452 0.132579 0.035 Uiso 1 1 calc R . . . .
C34 C 0.8847(5) 0.9305(4) 0.2410(4) 0.0163(14) Uani 1 1 d . . . . .
C51 C 1.1492(5) 0.8494(5) 0.3256(5) 0.0258(16) Uani 1 1 d . . . . .
H51A H 1.089792 0.809191 0.333775 0.039 Uiso 1 1 calc GR . . . .
H51B H 1.195775 0.852269 0.375803 0.039 Uiso 1 1 calc GR . . . .
H51C H 1.183622 0.818617 0.283498 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.7087(6) 1.0916(6) 0.6018(5) 0.0339(19) Uani 1 1 d . . . . .
H39A H 0.640021 1.119453 0.593006 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.756371 1.143936 0.623240 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.710842 1.035998 0.640292 0.051 Uiso 1 1 calc GR . . . .
C53 C 0.9732(5) 0.8333(5) 0.0665(4) 0.0261(16) Uani 1 1 d . . . . .
H53A H 0.921874 0.798827 0.093317 0.039 Uiso 1 1 calc GR . . . .
H53B H 1.003681 0.785676 0.032117 0.039 Uiso 1 1 calc GR . . . .
H53C H 0.941451 0.888308 0.033566 0.039 Uiso 1 1 calc GR . . . .
C52 C 1.0545(5) 0.8752(5) 0.1291(4) 0.0216(15) Uani 1 1 d . . . . .
H52 H 1.085736 0.815399 0.158618 0.026 Uiso 1 1 calc R . . . .
C27 C 0.7778(6) 0.5783(5) 0.4825(4) 0.0281(17) Uani 1 1 d . . . . .
H27A H 0.824316 0.563593 0.531276 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.723397 0.528241 0.476187 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.748630 0.645315 0.486897 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.6248(5) 0.9446(4) 0.3049(4) 0.0199(15) Uani 1 1 d . . . . .
H30 H 0.558640 0.951028 0.319784 0.024 Uiso 1 1 calc R . . . .
C46 C 1.0062(6) 1.0961(5) 0.1743(5) 0.0238(16) Uani 1 1 d . . . . .
H46 H 1.076560 1.115878 0.165876 0.029 Uiso 1 1 calc R . . . .
C47 C 0.9390(6) 1.1186(5) 0.0962(5) 0.0299(18) Uani 1 1 d . . . . .
H47A H 0.958570 1.075487 0.053447 0.045 Uiso 1 1 calc GR . . . .
H47B H 0.946924 1.189171 0.081738 0.045 Uiso 1 1 calc GR . . . .
H47C H 0.868212 1.105649 0.103061 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.5817(8) 0.2222(6) 0.2348(7) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.623167 0.214751 0.287907 0.060 Uiso 1 1 calc R . . . .
H56B H 0.524092 0.174712 0.231355 0.060 Uiso 1 1 calc R . . . .
C54 C 1.1402(6) 0.9230(6) 0.0886(5) 0.0281(17) Uani 1 1 d . . . . .
H54A H 1.115611 0.984918 0.061132 0.042 Uiso 1 1 calc GR . . . .
H54B H 1.162146 0.875941 0.049400 0.042 Uiso 1 1 calc GR . . . .
H54C H 1.197509 0.938646 0.129477 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.9781(7) 0.4263(6) 0.3350(5) 0.039(2) Uani 1 1 d . . . . .
H26A H 0.951060 0.440077 0.278921 0.059 Uiso 1 1 calc GR . . . .
H26B H 1.004350 0.357538 0.339570 0.059 Uiso 1 1 calc GR . . . .
H26C H 1.032825 0.473650 0.352467 0.059 Uiso 1 1 calc GR . . . .
Li01 Li 0.6537(9) 0.5129(8) 0.2237(8) 0.021(3) Uani 1 1 d . . . . .
Er1 Er 0.73575(2) 0.80678(2) 0.26100(2) 0.01434(7) Uani 1 1 d . . . . .
C57 C 0.6427(9) 0.2058(6) 0.1693(7) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.599651 0.182271 0.120377 0.069 Uiso 1 1 calc R . . . .
H57B H 0.696051 0.155182 0.184881 0.069 Uiso 1 1 calc R . . . .


_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 C1 2.305(7) . ?
Pb1 C4 2.323(6) . ?
Pb1 Li01 2.749(12) . ?
Pb1 Er1 3.1492(4) . ?
Si1 C1 1.866(6) . ?
Si1 C21 1.881(7) . ?
Si1 C22 1.876(7) . ?
Si1 C17 1.919(7) . ?
Si2 C28 1.871(7) . ?
Si2 C4 1.875(7) . ?
Si2 C23 1.911(6) . ?
Si2 C27 1.879(8) . ?
Si4 C49 1.903(7) . ?
Si4 C34 1.900(7) . ?
Si4 C52 1.903(7) . ?
Si4 C46 1.896(7) . ?
Si3 C43 1.906(7) . ?
Si3 C40 1.895(7) . ?
Si3 C37 1.897(7) . ?
Si3 C29 1.899(7) . ?
O1 C58 1.449(9) . ?
O1 C55 1.440(9) . ?
O1 Li01 1.894(12) . ?
C43 H43 1.0000 . ?
C43 C44 1.534(10) . ?
C43 C45 1.547(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.517(9) . ?
C1 C2 1.425(9) . ?
C1 Li01 2.324(12) . ?
C1 Er1 2.742(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 C2 1.500(8) . ?
C5 C6 1.403(9) . ?
C5 C10 1.376(9) . ?
C40 H40 1.0000 . ?
C40 C42 1.530(10) . ?
C2 C3 1.463(8) . ?
C2 Li01 2.170(13) . ?
C2 Er1 2.662(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.535(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.412(10) . ?
C32 C33 1.417(10) . ?
C32 Er1 2.515(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(10) . ?
C7 C8 1.376(10) . ?
C37 H37 1.0000 . ?
C37 C38 1.532(10) . ?
C37 C39 1.534(10) . ?
C6 H6 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.415(10) . ?
C31 Er1 2.498(6) . ?
C36 H36 0.9500 . ?
C36 C29 1.431(10) . ?
C36 C35 1.419(9) . ?
C36 Er1 2.506(7) . ?
C16 H16 0.9500 . ?
C16 C11 1.379(9) . ?
C16 C15 1.379(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.503(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.402(10) . ?
C13 C14 1.369(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(10) . ?
C11 C3 1.497(9) . ?
C11 C12 1.398(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.493(11) . ?
C17 C18 1.531(10) . ?
C17 C20 1.522(9) . ?
C29 C30 1.430(10) . ?
C29 Er1 2.571(7) . ?
C35 H35 0.9500 . ?
C35 C34 1.421(9) . ?
C35 Er1 2.542(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.535(10) . ?
C49 H49 1.0000 . ?
C49 C50 1.538(9) . ?
C49 C51 1.538(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.426(10) . ?
C33 Er1 2.553(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 C3 1.434(9) . ?
C4 Li01 2.302(13) . ?
C4 Er1 2.620(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.358(10) . ?
C3 Li01 2.162(13) . ?
C3 Er1 2.575(5) . ?
C12 H12 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C10 H10 0.9500 . ?
C23 C25 1.509(10) . ?
C23 C26 1.523(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C46 1.534(10) . ?
C14 H14 0.9500 . ?
C34 Er1 2.633(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C52 1.514(10) . ?
C52 H52 1.0000 . ?
C52 C54 1.539(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30 0.9500 . ?
C30 Er1 2.525(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.517(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.465(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 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 Pb1 C4 74.4(2) . . ?
C1 Pb1 Li01 53.9(3) . . ?
C1 Pb1 Er1 57.91(15) . . ?
C4 Pb1 Li01 53.2(3) . . ?
C4 Pb1 Er1 54.73(13) . . ?
Li01 Pb1 Er1 87.5(3) . . ?
C1 Si1 C21 108.6(3) . . ?
C1 Si1 C22 114.5(3) . . ?
C1 Si1 C17 114.5(3) . . ?
C21 Si1 C17 104.1(3) . . ?
C22 Si1 C21 106.4(3) . . ?
C22 Si1 C17 107.9(3) . . ?
C28 Si2 C4 115.8(3) . . ?
C28 Si2 C23 107.1(3) . . ?
C28 Si2 C27 105.0(3) . . ?
C4 Si2 C23 115.7(3) . . ?
C4 Si2 C27 107.1(3) . . ?
C27 Si2 C23 105.0(3) . . ?
C34 Si4 C49 110.5(3) . . ?
C34 Si4 C52 115.0(3) . . ?
C52 Si4 C49 107.8(3) . . ?
C46 Si4 C49 106.3(3) . . ?
C46 Si4 C34 106.2(3) . . ?
C46 Si4 C52 110.7(3) . . ?
C40 Si3 C43 105.4(3) . . ?
C40 Si3 C37 111.3(3) . . ?
C40 Si3 C29 113.4(3) . . ?
C37 Si3 C43 108.6(3) . . ?
C37 Si3 C29 104.0(3) . . ?
C29 Si3 C43 114.1(3) . . ?
C58 O1 Li01 131.0(6) . . ?
C55 O1 C58 108.8(5) . . ?
C55 O1 Li01 117.0(6) . . ?
Si3 C43 H43 106.5 . . ?
C44 C43 Si3 114.3(5) . . ?
C44 C43 H43 106.5 . . ?
C44 C43 C45 107.8(6) . . ?
C45 C43 Si3 114.6(5) . . ?
C45 C43 H43 106.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
Pb1 C1 Li01 72.9(4) . . ?
Pb1 C1 Er1 76.67(18) . . ?
Si1 C1 Pb1 116.0(3) . . ?
Si1 C1 Li01 128.8(4) . . ?
Si1 C1 Er1 123.8(3) . . ?
C2 C1 Pb1 115.5(4) . . ?
C2 C1 Si1 128.4(5) . . ?
C2 C1 Li01 65.7(5) . . ?
C2 C1 Er1 71.6(3) . . ?
Li01 C1 Er1 107.4(4) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 C2 119.5(6) . . ?
C10 C5 C2 123.3(6) . . ?
C10 C5 C6 117.1(6) . . ?
Si3 C40 H40 104.1 . . ?
C41 C40 Si3 117.6(5) . . ?
C41 C40 H40 104.1 . . ?
C41 C40 C42 111.1(6) . . ?
C42 C40 Si3 114.1(5) . . ?
C42 C40 H40 104.1 . . ?
C1 C2 C5 122.3(5) . . ?
C1 C2 C3 117.4(5) . . ?
C1 C2 Li01 77.5(5) . . ?
C1 C2 Er1 77.8(3) . . ?
C5 C2 Li01 121.6(6) . . ?
C5 C2 Er1 122.3(4) . . ?
C3 C2 C5 120.3(5) . . ?
C3 C2 Li01 70.0(5) . . ?
C3 C2 Er1 70.6(3) . . ?
Li01 C2 Er1 115.3(4) . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C31 C32 H32 112.7 . . ?
C31 C32 C33 134.6(7) . . ?
C31 C32 Er1 73.0(4) . . ?
C33 C32 H32 112.7 . . ?
C33 C32 Er1 75.2(4) . . ?
Er1 C32 H32 135.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.6(7) . . ?
Si3 C37 H37 105.9 . . ?
C38 C37 Si3 114.6(5) . . ?
C38 C37 H37 105.9 . . ?
C38 C37 C39 109.5(6) . . ?
C39 C37 Si3 114.1(5) . . ?
C39 C37 H37 105.9 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C31 H31 112.0 . . ?
C32 C31 C30 136.0(7) . . ?
C32 C31 Er1 74.3(4) . . ?
C30 C31 H31 112.0 . . ?
C30 C31 Er1 74.7(4) . . ?
Er1 C31 H31 135.6 . . ?
C29 C36 H36 111.3 . . ?
C29 C36 Er1 76.1(4) . . ?
C35 C36 H36 111.3 . . ?
C35 C36 C29 137.5(7) . . ?
C35 C36 Er1 75.1(4) . . ?
Er1 C36 H36 133.3 . . ?
C11 C16 H16 119.2 . . ?
C11 C16 C15 121.7(7) . . ?
C15 C16 H16 119.2 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C58 H58A 110.7 . . ?
O1 C58 H58B 110.7 . . ?
O1 C58 C57 105.4(7) . . ?
H58A C58 H58B 108.8 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(7) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(7) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9 119.7 . . ?
C16 C11 C3 121.9(6) . . ?
C16 C11 C12 117.3(6) . . ?
C12 C11 C3 120.7(6) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
O1 C55 C56 105.5(7) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C19 C17 Si1 113.3(5) . . ?
C18 C17 Si1 110.2(5) . . ?
C18 C17 C19 107.5(6) . . ?
C20 C17 Si1 109.6(5) . . ?
C20 C17 C19 107.8(6) . . ?
C20 C17 C18 108.3(6) . . ?
Si3 C29 Er1 148.9(3) . . ?
C36 C29 Si3 113.1(5) . . ?
C36 C29 Er1 71.1(4) . . ?
C30 C29 Si3 115.9(5) . . ?
C30 C29 C36 130.1(7) . . ?
C30 C29 Er1 71.9(4) . . ?
C36 C35 H35 111.1 . . ?
C36 C35 C34 137.9(7) . . ?
C36 C35 Er1 72.3(4) . . ?
C34 C35 H35 111.1 . . ?
C34 C35 Er1 77.6(4) . . ?
Er1 C35 H35 136.1 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
Si4 C49 H49 106.1 . . ?
C50 C49 Si4 114.8(5) . . ?
C50 C49 H49 106.1 . . ?
C51 C49 Si4 113.8(5) . . ?
C51 C49 H49 106.1 . . ?
C51 C49 C50 109.2(6) . . ?
C32 C33 H33 111.5 . . ?
C32 C33 C34 137.0(7) . . ?
C32 C33 Er1 72.3(4) . . ?
C34 C33 H33 111.5 . . ?
C34 C33 Er1 77.1(4) . . ?
Er1 C33 H33 136.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Pb1 C4 Er1 78.91(17) . . ?
Si2 C4 Pb1 113.8(3) . . ?
Si2 C4 Li01 123.4(4) . . ?
Si2 C4 Er1 124.3(3) . . ?
C3 C4 Pb1 114.1(4) . . ?
C3 C4 Si2 131.6(5) . . ?
C3 C4 Li01 66.0(5) . . ?
C3 C4 Er1 72.3(3) . . ?
Li01 C4 Pb1 73.0(4) . . ?
Li01 C4 Er1 112.3(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(7) . . ?
C14 C15 H15 119.7 . . ?
C2 C3 C11 120.4(6) . . ?
C2 C3 Li01 70.6(5) . . ?
C2 C3 Er1 77.1(3) . . ?
C11 C3 Li01 118.9(5) . . ?
C11 C3 Er1 121.9(4) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 C11 121.0(6) . . ?
C4 C3 Li01 76.6(5) . . ?
C4 C3 Er1 75.7(3) . . ?
Li01 C3 Er1 119.2(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C10 C9 121.6(6) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C24 C23 Si2 108.7(5) . . ?
C25 C23 Si2 110.6(5) . . ?
C25 C23 C24 108.2(6) . . ?
C25 C23 C26 110.0(7) . . ?
C26 C23 Si2 112.5(5) . . ?
C26 C23 C24 106.8(6) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(7) . . ?
C15 C14 H14 120.0 . . ?
Si4 C34 Er1 152.8(3) . . ?
C35 C34 Si4 116.8(5) . . ?
C35 C34 C33 130.3(7) . . ?
C35 C34 Er1 70.6(4) . . ?
C33 C34 Si4 111.9(5) . . ?
C33 C34 Er1 71.0(4) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
Si4 C52 H52 105.3 . . ?
C53 C52 Si4 117.9(5) . . ?
C53 C52 H52 105.3 . . ?
C53 C52 C54 110.6(6) . . ?
C54 C52 Si4 111.3(5) . . ?
C54 C52 H52 105.3 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C30 C29 136.4(7) . . ?
C31 C30 H30 111.8 . . ?
C31 C30 Er1 72.6(4) . . ?
C29 C30 H30 111.8 . . ?
C29 C30 Er1 75.5(4) . . ?
Er1 C30 H30 137.8 . . ?
Si4 C46 H46 106.6 . . ?
C48 C46 Si4 110.3(5) . . ?
C48 C46 H46 106.6 . . ?
C47 C46 Si4 117.3(5) . . ?
C47 C46 C48 108.9(6) . . ?
C47 C46 H46 106.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 103.0(7) . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 Li01 Pb1 139.8(6) . . ?
O1 Li01 C1 138.9(6) . . ?
O1 Li01 C2 134.4(7) . . ?
O1 Li01 C4 146.6(7) . . ?
O1 Li01 C3 138.7(7) . . ?
C1 Li01 Pb1 53.2(3) . . ?
C2 Li01 Pb1 79.9(4) . . ?
C2 Li01 C1 36.8(3) . . ?
C2 Li01 C4 67.5(4) . . ?
C4 Li01 Pb1 53.9(3) . . ?
C4 Li01 C1 74.5(4) . . ?
C3 Li01 Pb1 80.0(4) . . ?
C3 Li01 C1 66.6(4) . . ?
C3 Li01 C2 39.5(3) . . ?
C3 Li01 C4 37.3(3) . . ?
C1 Er1 Pb1 45.41(14) . . ?
C2 Er1 Pb1 65.95(13) . . ?
C2 Er1 C1 30.53(18) . . ?
C32 Er1 Pb1 132.76(16) . . ?
C32 Er1 C1 100.5(2) . . ?
C32 Er1 C2 101.54(19) . . ?
C32 Er1 C29 86.0(2) . . ?
C32 Er1 C35 84.0(2) . . ?
C32 Er1 C33 32.5(2) . . ?
C32 Er1 C4 157.4(2) . . ?
C32 Er1 C3 126.3(2) . . ?
C32 Er1 C34 61.8(2) . . ?
C32 Er1 C30 62.7(2) . . ?
C31 Er1 Pb1 105.71(16) . . ?
C31 Er1 C1 92.2(2) . . ?
C31 Er1 C2 109.7(2) . . ?
C31 Er1 C32 32.7(2) . . ?
C31 Er1 C36 85.0(2) . . ?
C31 Er1 C29 62.8(2) . . ?
C31 Er1 C35 93.1(2) . . ?
C31 Er1 C33 62.2(2) . . ?
C31 Er1 C4 150.9(2) . . ?
C31 Er1 C3 142.0(2) . . ?
C31 Er1 C34 84.5(2) . . ?
C31 Er1 C30 32.7(2) . . ?
C36 Er1 Pb1 105.18(16) . . ?
C36 Er1 C1 148.3(2) . . ?
C36 Er1 C2 164.2(2) . . ?
C36 Er1 C32 94.0(2) . . ?
C36 Er1 C29 32.7(2) . . ?
C36 Er1 C35 32.6(2) . . ?
C36 Er1 C33 84.4(2) . . ?
C36 Er1 C4 108.1(2) . . ?
C36 Er1 C3 132.9(2) . . ?
C36 Er1 C34 62.0(2) . . ?
C36 Er1 C30 62.1(2) . . ?
C29 Er1 Pb1 87.82(15) . . ?
C29 Er1 C1 120.2(2) . . ?
C29 Er1 C2 150.4(2) . . ?
C29 Er1 C4 115.2(2) . . ?
C29 Er1 C3 147.3(2) . . ?
C29 Er1 C34 85.4(2) . . ?
C35 Er1 Pb1 132.61(16) . . ?
C35 Er1 C1 174.73(19) . . ?
C35 Er1 C2 146.05(19) . . ?
C35 Er1 C29 62.6(2) . . ?
C35 Er1 C33 60.9(2) . . ?
C35 Er1 C4 112.0(2) . . ?
C35 Er1 C3 119.9(2) . . ?
C35 Er1 C34 31.8(2) . . ?
C33 Er1 Pb1 164.40(16) . . ?
C33 Er1 C1 121.9(2) . . ?
C33 Er1 C2 107.4(2) . . ?
C33 Er1 C29 94.4(2) . . ?
C33 Er1 C4 142.8(2) . . ?
C33 Er1 C3 115.7(2) . . ?
C33 Er1 C34 31.9(2) . . ?
C4 Er1 Pb1 46.36(14) . . ?
C4 Er1 C1 62.89(19) . . ?
C4 Er1 C2 56.2(2) . . ?
C4 Er1 C34 124.6(2) . . ?
C3 Er1 Pb1 66.85(14) . . ?
C3 Er1 C1 55.17(19) . . ?
C3 Er1 C2 32.38(19) . . ?
C3 Er1 C4 32.0(2) . . ?
C3 Er1 C34 112.98(19) . . ?
C34 Er1 Pb1 163.40(15) . . ?
C34 Er1 C1 149.2(2) . . ?
C34 Er1 C2 123.54(19) . . ?
C30 Er1 Pb1 88.79(16) . . ?
C30 Er1 C1 100.1(2) . . ?
C30 Er1 C2 128.2(2) . . ?
C30 Er1 C29 32.6(2) . . ?
C30 Er1 C35 84.4(2) . . ?
C30 Er1 C33 84.9(2) . . ?
C30 Er1 C4 132.1(2) . . ?
C30 Er1 C3 153.3(2) . . ?
C30 Er1 C34 93.5(2) . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
C56 C57 C58 105.6(7) . . ?
C56 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?

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 C5 174.7(5) . . . . ?
Pb1 C1 C2 C3 -4.3(7) . . . . ?
Pb1 C1 C2 Li01 55.0(5) . . . . ?
Pb1 C1 C2 Er1 -64.7(3) . . . . ?
Pb1 C4 C3 C2 2.2(6) . . . . ?
Pb1 C4 C3 C11 -172.5(4) . . . . ?
Pb1 C4 C3 Li01 -56.6(4) . . . . ?
Pb1 C4 C3 Er1 68.6(3) . . . . ?
Si1 C1 C2 C5 -1.7(9) . . . . ?
Si1 C1 C2 C3 179.3(4) . . . . ?
Si1 C1 C2 Li01 -121.4(6) . . . . ?
Si1 C1 C2 Er1 118.9(5) . . . . ?
Si2 C4 C3 C2 173.1(5) . . . . ?
Si2 C4 C3 C11 -1.7(8) . . . . ?
Si2 C4 C3 Li01 114.3(6) . . . . ?
Si2 C4 C3 Er1 -120.5(5) . . . . ?
Si3 C29 C30 C31 168.6(6) . . . . ?
Si3 C29 C30 Er1 -147.4(4) . . . . ?
O1 C58 C57 C56 -20.5(10) . . . . ?
O1 C55 C56 C57 -33.1(11) . . . . ?
C43 Si3 C40 C41 170.0(5) . . . . ?
C43 Si3 C40 C42 -57.3(6) . . . . ?
C43 Si3 C37 C38 167.8(5) . . . . ?
C43 Si3 C37 C39 -64.8(6) . . . . ?
C43 Si3 C29 C36 -66.0(5) . . . . ?
C43 Si3 C29 C30 123.4(5) . . . . ?
C43 Si3 C29 Er1 25.5(8) . . . . ?
C1 C2 C3 C11 176.2(5) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 Li01 63.4(6) . . . . ?
C1 C2 C3 Er1 -64.3(5) . . . . ?
C21 Si1 C1 Pb1 32.2(4) . . . . ?
C21 Si1 C1 C2 -151.5(6) . . . . ?
C21 Si1 C1 Li01 120.5(6) . . . . ?
C21 Si1 C1 Er1 -58.8(4) . . . . ?
C5 C2 C3 C11 -2.8(9) . . . . ?
C5 C2 C3 C4 -177.6(5) . . . . ?
C5 C2 C3 Li01 -115.6(7) . . . . ?
C5 C2 C3 Er1 116.7(6) . . . . ?
C40 Si3 C37 C38 -76.6(6) . . . . ?
C40 Si3 C37 C39 50.8(6) . . . . ?
C40 Si3 C29 C36 173.1(4) . . . . ?
C40 Si3 C29 C30 2.6(6) . . . . ?
C40 Si3 C29 Er1 -95.4(7) . . . . ?
C2 C5 C6 C7 176.5(6) . . . . ?
C2 C5 C10 C9 -177.5(6) . . . . ?
C22 Si1 C1 Pb1 150.9(3) . . . . ?
C22 Si1 C1 C2 -32.7(6) . . . . ?
C22 Si1 C1 Li01 -120.7(6) . . . . ?
C22 Si1 C1 Er1 59.9(5) . . . . ?
C32 C31 C30 C29 -1.8(13) . . . . ?
C32 C31 C30 Er1 -46.5(7) . . . . ?
C32 C33 C34 Si4 -163.5(7) . . . . ?
C32 C33 C34 C35 4.2(12) . . . . ?
C32 C33 C34 Er1 45.4(7) . . . . ?
C7 C8 C9 C10 -2.1(11) . . . . ?
C37 Si3 C40 C41 52.4(6) . . . . ?
C37 Si3 C40 C42 -174.8(5) . . . . ?
C37 Si3 C29 C36 52.1(5) . . . . ?
C37 Si3 C29 C30 -118.4(5) . . . . ?
C37 Si3 C29 Er1 143.6(7) . . . . ?
C6 C5 C2 C1 -80.9(8) . . . . ?
C6 C5 C2 C3 98.1(7) . . . . ?
C6 C5 C2 Li01 14.1(9) . . . . ?
C6 C5 C2 Er1 -176.9(4) . . . . ?
C6 C5 C10 C9 -0.4(10) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C31 C32 C33 C34 0.0(13) . . . . ?
C31 C32 C33 Er1 46.8(7) . . . . ?
C36 C29 C30 C31 0.0(12) . . . . ?
C36 C29 C30 Er1 44.0(6) . . . . ?
C36 C35 C34 Si4 163.5(6) . . . . ?
C36 C35 C34 C33 -3.8(12) . . . . ?
C36 C35 C34 Er1 -45.0(7) . . . . ?
C16 C11 C3 C2 124.4(7) . . . . ?
C16 C11 C3 C4 -60.9(8) . . . . ?
C16 C11 C3 Li01 -152.3(7) . . . . ?
C16 C11 C3 Er1 31.0(8) . . . . ?
C16 C11 C12 C13 3.6(10) . . . . ?
C16 C15 C14 C13 1.9(12) . . . . ?
C28 Si2 C4 Pb1 -121.6(3) . . . . ?
C28 Si2 C4 C3 67.5(6) . . . . ?
C28 Si2 C4 Li01 153.7(5) . . . . ?
C28 Si2 C4 Er1 -29.0(5) . . . . ?
C58 O1 C55 C56 20.9(10) . . . . ?
C58 O1 Li01 Pb1 -151.2(8) . . . . ?
C58 O1 Li01 C1 121.9(10) . . . . ?
C58 O1 Li01 C2 67.5(12) . . . . ?
C58 O1 Li01 C4 -53.4(17) . . . . ?
C58 O1 Li01 C3 9.0(15) . . . . ?
C8 C7 C6 C5 0.5(11) . . . . ?
C8 C9 C10 C5 1.8(11) . . . . ?
C11 C16 C15 C14 0.1(12) . . . . ?
C55 O1 C58 C57 -0.5(9) . . . . ?
C55 O1 Li01 Pb1 6.3(12) . . . . ?
C55 O1 Li01 C1 -80.6(12) . . . . ?
C55 O1 Li01 C2 -135.0(9) . . . . ?
C55 O1 Li01 C4 104.1(14) . . . . ?
C55 O1 Li01 C3 166.5(9) . . . . ?
C55 C56 C57 C58 32.6(11) . . . . ?
C17 Si1 C1 Pb1 -83.7(4) . . . . ?
C17 Si1 C1 C2 92.7(6) . . . . ?
C17 Si1 C1 Li01 4.7(7) . . . . ?
C17 Si1 C1 Er1 -174.7(3) . . . . ?
C29 Si3 C40 C41 -64.4(6) . . . . ?
C29 Si3 C40 C42 68.4(6) . . . . ?
C29 Si3 C37 C38 45.9(6) . . . . ?
C29 Si3 C37 C39 173.3(5) . . . . ?
C29 C36 C35 C34 -2.3(13) . . . . ?
C29 C36 C35 Er1 -48.9(7) . . . . ?
C35 C36 C29 Si3 -164.6(6) . . . . ?
C35 C36 C29 C30 4.3(12) . . . . ?
C35 C36 C29 Er1 48.5(7) . . . . ?
C49 Si4 C34 C35 4.2(6) . . . . ?
C49 Si4 C34 C33 173.8(4) . . . . ?
C49 Si4 C34 Er1 -95.5(8) . . . . ?
C49 Si4 C46 C48 -61.7(6) . . . . ?
C49 Si4 C46 C47 172.8(6) . . . . ?
C33 C32 C31 C30 -0.8(13) . . . . ?
C33 C32 C31 Er1 -47.5(7) . . . . ?
C15 C16 C11 C3 173.7(6) . . . . ?
C15 C16 C11 C12 -2.8(10) . . . . ?
C3 C11 C12 C13 -172.9(6) . . . . ?
C12 C13 C14 C15 -1.0(12) . . . . ?
C12 C11 C3 C2 -59.2(8) . . . . ?
C12 C11 C3 C4 115.5(7) . . . . ?
C12 C11 C3 Li01 24.1(9) . . . . ?
C12 C11 C3 Er1 -152.6(5) . . . . ?
C10 C5 C2 C1 96.2(8) . . . . ?
C10 C5 C2 C3 -84.8(8) . . . . ?
C10 C5 C2 Li01 -168.8(6) . . . . ?
C10 C5 C2 Er1 0.2(8) . . . . ?
C10 C5 C6 C7 -0.8(10) . . . . ?
C23 Si2 C4 Pb1 111.8(3) . . . . ?
C23 Si2 C4 C3 -59.1(6) . . . . ?
C23 Si2 C4 Li01 27.2(6) . . . . ?
C23 Si2 C4 Er1 -155.5(3) . . . . ?
C14 C13 C12 C11 -1.8(11) . . . . ?
C34 Si4 C46 C48 56.0(6) . . . . ?
C34 Si4 C46 C47 -69.5(6) . . . . ?
C52 Si4 C34 C35 126.5(5) . . . . ?
C52 Si4 C34 C33 -63.9(5) . . . . ?
C52 Si4 C34 Er1 26.8(9) . . . . ?
C52 Si4 C46 C48 -178.5(5) . . . . ?
C52 Si4 C46 C47 56.0(7) . . . . ?
C27 Si2 C4 Pb1 -4.8(4) . . . . ?
C27 Si2 C4 C3 -175.7(5) . . . . ?
C27 Si2 C4 Li01 -89.5(6) . . . . ?
C27 Si2 C4 Er1 87.8(4) . . . . ?
C46 Si4 C34 C35 -110.6(5) . . . . ?
C46 Si4 C34 C33 58.9(5) . . . . ?
C46 Si4 C34 Er1 149.7(7) . . . . ?
Li01 O1 C58 C57 158.4(8) . . . . ?
Li01 O1 C55 C56 -141.3(7) . . . . ?
Li01 C1 C2 C5 119.6(7) . . . . ?
Li01 C1 C2 C3 -59.4(6) . . . . ?
Li01 C1 C2 Er1 -119.7(4) . . . . ?
Li01 C2 C3 C11 112.8(6) . . . . ?
Li01 C2 C3 C4 -62.0(6) . . . . ?
Li01 C2 C3 Er1 -127.7(4) . . . . ?
Li01 C4 C3 C2 58.9(6) . . . . ?
Li01 C4 C3 C11 -115.9(6) . . . . ?
Li01 C4 C3 Er1 125.3(4) . . . . ?
Er1 C1 C2 C5 -120.7(6) . . . . ?
Er1 C1 C2 C3 60.3(5) . . . . ?
Er1 C1 C2 Li01 119.7(4) . . . . ?
Er1 C2 C3 C11 -119.5(5) . . . . ?
Er1 C2 C3 C4 65.7(4) . . . . ?
Er1 C2 C3 Li01 127.7(4) . . . . ?
Er1 C32 C31 C30 46.6(7) . . . . ?
Er1 C32 C33 C34 -46.7(8) . . . . ?
Er1 C31 C30 C29 44.8(7) . . . . ?
Er1 C36 C29 Si3 146.9(4) . . . . ?
Er1 C36 C29 C30 -44.2(6) . . . . ?
Er1 C36 C35 C34 46.5(7) . . . . ?
Er1 C29 C30 C31 -43.9(7) . . . . ?
Er1 C35 C34 Si4 -151.5(4) . . . . ?
Er1 C35 C34 C33 41.3(6) . . . . ?
Er1 C33 C34 Si4 151.1(3) . . . . ?
Er1 C33 C34 C35 -41.1(6) . . . . ?
Er1 C4 C3 C2 -66.4(5) . . . . ?
Er1 C4 C3 C11 118.8(5) . . . . ?
Er1 C4 C3 Li01 -125.3(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_xf230a
_database_code_depnum_ccdc_archive 'CCDC 2067574'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Li O Pb Si4 Sm, C7 H8'
_chemical_formula_sum            'C65 H104 Li O Pb Si4 Sm'
_chemical_formula_weight         1378.32
_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'
Pb Pb -3.3944 10.1111 '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'
Sm Sm -0.1638 3.4418 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5678(8)
_cell_length_b                   13.7727(5)
_cell_length_c                   35.796(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.725(5)
_cell_angle_gamma                90
_cell_volume                     6674.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32494
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  0.6547
_exptl_absorpt_correction_T_min  0.1391
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.4130
0 -1 0 0.2740
-6 -1 0 0.1680
1 0 0 0.2520
0 0 -1 0.0520
0 0 1 0.0470

_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26635
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.140
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 136 frames, detector distance = 135 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.839
_reflns_d_resolution_low         17.840
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              41
_reflns_limit_l_min              -42
_reflns_number_gt                18207
_reflns_number_total             27524
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_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-beta (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 (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         11719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      0.997
_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)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0746
_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 Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C10(H10), C9(H9), C8(H8),
 C7(H7), C6(H6), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C59(H59A,H59B,H59C)
;
_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 0.64275(2) 0.25435(2) 0.32739(2) 0.02925(5) Uani 1 1 d . . . . .
Sm1 Sm 0.48726(2) 0.10253(2) 0.36159(2) 0.02675(6) Uani 1 1 d . . . . .
Si1 Si 0.40146(7) 0.33808(7) 0.29941(3) 0.0311(2) Uani 1 1 d . . . . .
Si2 Si 0.75339(7) 0.18687(7) 0.41723(3) 0.0311(2) Uani 1 1 d . . . . .
O1 O 0.62465(18) 0.51812(18) 0.39186(7) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.4824(2) 0.2952(2) 0.34033(10) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.4662(2) 0.2887(2) 0.37945(9) 0.0263(7) Uani 1 1 d . . . . .
C3 C 0.5467(2) 0.2574(2) 0.40518(10) 0.0261(7) Uani 1 1 d . . . . .
C11 C 0.5285(3) 0.2483(2) 0.44627(11) 0.0293(8) Uani 1 1 d . . . . .
C16 C 0.4770(3) 0.1701(3) 0.45984(10) 0.0365(8) Uani 1 1 d . . . . .
H16 H 0.450075 0.122819 0.442755 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4642(3) 0.1593(3) 0.49738(11) 0.0437(9) Uani 1 1 d . . . . .
H15 H 0.428923 0.104984 0.505940 0.052 Uiso 1 1 calc R . . . .
C14 C 0.5025(3) 0.2275(3) 0.52276(11) 0.0446(10) Uani 1 1 d . . . . .
H14 H 0.494608 0.219841 0.548768 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5526(3) 0.3072(3) 0.50977(11) 0.0434(9) Uani 1 1 d . . . . .
H13 H 0.578552 0.354734 0.526932 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5648(3) 0.3176(3) 0.47226(10) 0.0346(8) Uani 1 1 d . . . . .
H12 H 0.598587 0.372987 0.463736 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6387(2) 0.2319(2) 0.39122(10) 0.0280(7) Uani 1 1 d . . . . .
C5 C 0.3700(2) 0.3192(2) 0.39495(10) 0.0302(7) Uani 1 1 d . . . . .
C10 C 0.2818(3) 0.2717(3) 0.38524(12) 0.0388(9) Uani 1 1 d . . . . .
H10 H 0.282065 0.217093 0.369029 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1931(3) 0.3022(3) 0.39872(13) 0.0500(11) Uani 1 1 d . . . . .
H9 H 0.133654 0.268575 0.391704 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1916(3) 0.3813(3) 0.42226(13) 0.0494(11) Uani 1 1 d . . . . .
H8 H 0.130975 0.402714 0.431301 0.059 Uiso 1 1 calc R . . . .
C7 C 0.2783(3) 0.4290(3) 0.43261(12) 0.0464(10) Uani 1 1 d . . . . .
H7 H 0.277551 0.483285 0.448986 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3665(3) 0.3982(3) 0.41920(11) 0.0367(8) Uani 1 1 d . . . . .
H6 H 0.425889 0.431515 0.426674 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4792(3) 0.3408(3) 0.25792(10) 0.0420(9) Uani 1 1 d . . . . .
H17A H 0.527806 0.393306 0.261016 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.436876 0.351823 0.235088 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.513658 0.278588 0.255988 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.2945(3) 0.2555(3) 0.28631(12) 0.0416(9) Uani 1 1 d . . . . .
H18A H 0.318105 0.188354 0.285052 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.264078 0.274657 0.261846 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.245601 0.260268 0.305201 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.3502(3) 0.4672(3) 0.30309(11) 0.0410(9) Uani 1 1 d . . . . .
C20 C 0.2592(3) 0.4711(3) 0.32657(13) 0.0519(11) Uani 1 1 d . . . . .
H20A H 0.209541 0.424685 0.316518 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.231278 0.536744 0.325550 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.278808 0.454333 0.352607 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.3169(3) 0.5039(3) 0.26375(12) 0.0539(11) Uani 1 1 d . . . . .
H21A H 0.373872 0.506138 0.248271 0.081 Uiso 1 1 calc GR . . . .
H21B H 0.288780 0.569125 0.265556 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.266917 0.459813 0.252311 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.4298(3) 0.5360(3) 0.32069(15) 0.0619(13) Uani 1 1 d . . . . .
H22A H 0.448248 0.515206 0.346384 0.093 Uiso 1 1 calc GR . . . .
H22B H 0.403802 0.602342 0.320956 0.093 Uiso 1 1 calc GR . . . .
H22C H 0.488161 0.534175 0.305923 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.8199(3) 0.1053(3) 0.38488(12) 0.0428(9) Uani 1 1 d . . . . .
H23A H 0.776892 0.050980 0.376922 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.880228 0.080184 0.398037 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.837294 0.142333 0.362873 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.7305(3) 0.1133(3) 0.45988(11) 0.0414(9) Uani 1 1 d . . . . .
H24A H 0.681952 0.062424 0.453252 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.705139 0.155573 0.479069 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.792487 0.083330 0.469617 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.8483(3) 0.2868(3) 0.43111(11) 0.0408(9) Uani 1 1 d . . . . .
C26 C 0.9362(3) 0.2407(3) 0.45350(15) 0.0574(13) Uani 1 1 d . . . . .
H26A H 0.913744 0.211892 0.476499 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.985985 0.290542 0.459936 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.965203 0.190044 0.438405 0.086 Uiso 1 1 calc GR . . . .
C27 C 0.8058(3) 0.3671(3) 0.45506(13) 0.0576(12) Uani 1 1 d . . . . .
H27A H 0.750494 0.398682 0.440879 0.086 Uiso 1 1 calc GR . . . .
H27B H 0.857251 0.415253 0.461609 0.086 Uiso 1 1 calc GR . . . .
H27C H 0.782519 0.338688 0.477988 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.8859(3) 0.3329(3) 0.39632(12) 0.0507(11) Uani 1 1 d . . . . .
H28A H 0.921952 0.284409 0.382539 0.076 Uiso 1 1 calc GR . . . .
H28B H 0.930141 0.386916 0.403564 0.076 Uiso 1 1 calc GR . . . .
H28C H 0.829878 0.357272 0.380346 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.7043(3) 0.5605(3) 0.37344(14) 0.0547(12) Uani 1 1 d . . . . .
H55A H 0.725107 0.517407 0.353263 0.066 Uiso 1 1 calc R . . . .
H55B H 0.761639 0.572118 0.391416 0.066 Uiso 1 1 calc R . . . .
C56 C 0.6645(3) 0.6556(3) 0.35736(13) 0.0528(11) Uani 1 1 d . . . . .
H56A H 0.634269 0.646538 0.331680 0.063 Uiso 1 1 calc R . . . .
H56B H 0.717516 0.704920 0.356810 0.063 Uiso 1 1 calc R . . . .
C57 C 0.5873(4) 0.6852(3) 0.38422(15) 0.0604(13) Uani 1 1 d . . . . .
H57A H 0.608819 0.743653 0.398627 0.072 Uiso 1 1 calc R . . . .
H57B H 0.523202 0.698894 0.370457 0.072 Uiso 1 1 calc R . . . .
C58 C 0.5791(4) 0.5989(3) 0.40985(15) 0.0648(14) Uani 1 1 d . . . . .
H58A H 0.613479 0.612072 0.434565 0.078 Uiso 1 1 calc R . . . .
H58B H 0.508867 0.584479 0.413546 0.078 Uiso 1 1 calc R . . . .
Li1 Li 0.5858(4) 0.3928(4) 0.37750(19) 0.0390(14) Uani 1 1 d . . . . .
Si3 Si 0.21313(7) -0.06763(7) 0.38219(3) 0.0313(2) Uani 1 1 d . . . . .
Si4 Si 0.58451(7) -0.03489(7) 0.26045(3) 0.0319(2) Uani 1 1 d . . . . .
C29 C 0.3414(2) -0.0294(2) 0.36946(9) 0.0278(7) Uani 1 1 d . . . . .
C30 C 0.3509(2) -0.0124(2) 0.33085(10) 0.0303(8) Uani 1 1 d . . . . .
H30 H 0.288541 -0.000283 0.318083 0.036 Uiso 1 1 calc R . . . .
C31 C 0.4284(2) -0.0085(3) 0.30595(10) 0.0319(8) Uani 1 1 d . . . . .
H31 H 0.403921 0.005507 0.281067 0.038 Uiso 1 1 calc R . . . .
C32 C 0.5329(2) -0.0201(2) 0.30846(10) 0.0331(8) Uani 1 1 d . . . . .
C33 C 0.6004(2) -0.0359(2) 0.33966(10) 0.0326(8) Uani 1 1 d . . . . .
H33 H 0.666457 -0.040228 0.332507 0.039 Uiso 1 1 calc R . . . .
C34 C 0.5950(2) -0.0471(2) 0.37866(10) 0.0317(8) Uani 1 1 d . . . . .
H34 H 0.658289 -0.054880 0.391306 0.038 Uiso 1 1 calc R . . . .
C35 C 0.5185(2) -0.0493(2) 0.40327(10) 0.0299(7) Uani 1 1 d . . . . .
H35 H 0.542617 -0.056922 0.428617 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4150(2) -0.0431(2) 0.39954(9) 0.0300(7) Uani 1 1 d . . . . .
H36 H 0.386554 -0.049714 0.422958 0.036 Uiso 1 1 calc R . . . .
C37 C 0.1917(3) -0.0377(3) 0.43239(11) 0.0481(10) Uani 1 1 d . . . . .
H37 H 0.243236 -0.074497 0.447794 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2046(4) 0.0675(3) 0.44401(14) 0.0621(13) Uani 1 1 d . . . . .
H38A H 0.266866 0.092348 0.435385 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.205684 0.072383 0.471352 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.149486 0.105990 0.432823 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.0918(3) -0.0747(4) 0.44488(13) 0.0648(14) Uani 1 1 d . . . . .
H39A H 0.038098 -0.036669 0.432447 0.097 Uiso 1 1 calc GR . . . .
H39B H 0.090070 -0.067646 0.472071 0.097 Uiso 1 1 calc GR . . . .
H39C H 0.083623 -0.143265 0.438055 0.097 Uiso 1 1 calc GR . . . .
C40 C 0.1138(2) -0.0250(3) 0.34594(10) 0.0346(8) Uani 1 1 d . . . . .
H40 H 0.139173 -0.041100 0.321071 0.042 Uiso 1 1 calc R . . . .
C41 C 0.0150(3) -0.0786(3) 0.34715(12) 0.0416(9) Uani 1 1 d . . . . .
H41A H 0.026020 -0.148644 0.344798 0.062 Uiso 1 1 calc GR . . . .
H41B H -0.030186 -0.056438 0.326438 0.062 Uiso 1 1 calc GR . . . .
H41C H -0.013913 -0.065152 0.370993 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.0954(3) 0.0846(3) 0.34522(15) 0.0571(12) Uani 1 1 d . . . . .
H42A H 0.070845 0.105042 0.369136 0.086 Uiso 1 1 calc GR . . . .
H42B H 0.046326 0.100341 0.324835 0.086 Uiso 1 1 calc GR . . . .
H42C H 0.157324 0.118593 0.341238 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.2129(3) -0.2055(3) 0.37726(14) 0.0516(11) Uani 1 1 d . . . . .
H43 H 0.144243 -0.228089 0.381028 0.062 Uiso 1 1 calc R . . . .
C44 C 0.2816(4) -0.2581(3) 0.40629(19) 0.0759(18) Uani 1 1 d . . . . .
H44A H 0.350313 -0.240531 0.402585 0.114 Uiso 1 1 calc GR . . . .
H44B H 0.273325 -0.328432 0.403331 0.114 Uiso 1 1 calc GR . . . .
H44C H 0.265219 -0.239010 0.431514 0.114 Uiso 1 1 calc GR . . . .
C45 C 0.2364(4) -0.2354(3) 0.33746(18) 0.0706(16) Uani 1 1 d . . . . .
H45A H 0.189319 -0.204371 0.319285 0.106 Uiso 1 1 calc GR . . . .
H45B H 0.231176 -0.306150 0.334964 0.106 Uiso 1 1 calc GR . . . .
H45C H 0.303613 -0.214918 0.332752 0.106 Uiso 1 1 calc GR . . . .
C46 C 0.5686(3) 0.0797(3) 0.23058(10) 0.0362(8) Uani 1 1 d . . . . .
H46 H 0.588065 0.135308 0.247462 0.043 Uiso 1 1 calc R . . . .
C47 C 0.6366(3) 0.0846(3) 0.19787(12) 0.0506(11) Uani 1 1 d . . . . .
H47A H 0.705609 0.079916 0.207587 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.626219 0.146382 0.184583 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.621178 0.030727 0.180594 0.076 Uiso 1 1 calc GR . . . .
C48 C 0.4627(3) 0.1006(3) 0.21520(12) 0.0478(10) Uani 1 1 d . . . . .
H48A H 0.439049 0.046771 0.199107 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.461503 0.160824 0.200603 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.419876 0.107518 0.236050 0.072 Uiso 1 1 calc GR . . . .
C49 C 0.7217(3) -0.0655(3) 0.26243(11) 0.0395(9) Uani 1 1 d . . . . .
H49 H 0.736736 -0.074099 0.235644 0.047 Uiso 1 1 calc R . . . .
C50 C 0.7893(3) 0.0188(3) 0.27656(12) 0.0433(9) Uani 1 1 d . . . . .
H50A H 0.856958 0.006480 0.269682 0.065 Uiso 1 1 calc GR . . . .
H50B H 0.788564 0.023648 0.303858 0.065 Uiso 1 1 calc GR . . . .
H50C H 0.765406 0.079732 0.265125 0.065 Uiso 1 1 calc GR . . . .
C51 C 0.7539(3) -0.1604(3) 0.28111(13) 0.0491(10) Uani 1 1 d . . . . .
H51A H 0.740880 -0.157965 0.307697 0.074 Uiso 1 1 calc GR . . . .
H51B H 0.824771 -0.170107 0.278616 0.074 Uiso 1 1 calc GR . . . .
H51C H 0.716971 -0.214263 0.269058 0.074 Uiso 1 1 calc GR . . . .
C52 C 0.5079(3) -0.1370(3) 0.23756(11) 0.0406(9) Uani 1 1 d . . . . .
H52 H 0.440187 -0.109688 0.232176 0.049 Uiso 1 1 calc R . . . .
C53 C 0.4948(3) -0.2261(3) 0.26270(13) 0.0521(11) Uani 1 1 d . . . . .
H53A H 0.558824 -0.258078 0.267800 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.448437 -0.271632 0.249971 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.468971 -0.205260 0.286341 0.078 Uiso 1 1 calc GR . . . .
C54 C 0.5432(4) -0.1693(4) 0.19957(13) 0.0622(13) Uani 1 1 d . . . . .
H54A H 0.546316 -0.112804 0.183039 0.093 Uiso 1 1 calc GR . . . .
H54B H 0.496842 -0.217024 0.188196 0.093 Uiso 1 1 calc GR . . . .
H54C H 0.608923 -0.198583 0.203255 0.093 Uiso 1 1 calc GR . . . .
C59 C 1.0125(4) -0.4050(4) 0.4391(2) 0.101(2) Uani 1 1 d . . . . .
H59A H 1.019530 -0.419689 0.412656 0.151 Uiso 1 1 calc GR . . . .
H59B H 0.998931 -0.465118 0.452554 0.151 Uiso 1 1 calc GR . . . .
H59C H 1.073750 -0.375901 0.449968 0.151 Uiso 1 1 calc GR . . . .
C60 C 0.9291(3) -0.3356(3) 0.44256(17) 0.0655(14) Uani 1 1 d . . . . .
C61 C 0.9098(4) -0.2656(4) 0.41572(19) 0.0706(16) Uani 1 1 d . . . . .
H61 H 0.947725 -0.263573 0.394344 0.085 Uiso 1 1 calc R . . . .
C62 C 0.8351(4) -0.1973(4) 0.41953(18) 0.0742(15) Uani 1 1 d . . . . .
H62 H 0.823051 -0.148425 0.401080 0.089 Uiso 1 1 calc R . . . .
C63 C 0.7794(4) -0.2012(4) 0.44992(18) 0.0759(15) Uani 1 1 d . . . . .
H63 H 0.729012 -0.154375 0.452772 0.091 Uiso 1 1 calc R . . . .
C64 C 0.7960(5) -0.2727(4) 0.47643(17) 0.0790(16) Uani 1 1 d . . . . .
H64 H 0.756511 -0.276237 0.497345 0.095 Uiso 1 1 calc R . . . .
C65 C 0.8701(4) -0.3388(4) 0.47239(15) 0.0697(14) Uani 1 1 d . . . . .
H65 H 0.880985 -0.388189 0.490709 0.084 Uiso 1 1 calc R . . . .


_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 Sm1 3.2646(2) . ?
Pb1 C1 2.323(3) . ?
Pb1 C4 2.310(4) . ?
Pb1 Li1 2.763(6) . ?
Sm1 C1 2.760(3) . ?
Sm1 C2 2.662(3) . ?
Sm1 C3 2.733(3) . ?
Sm1 C4 2.870(3) . ?
Sm1 C29 2.715(3) . ?
Sm1 C30 2.622(3) . ?
Sm1 C31 2.595(4) . ?
Sm1 C32 2.647(3) . ?
Sm1 C33 2.601(3) . ?
Sm1 C34 2.577(3) . ?
Sm1 C35 2.588(3) . ?
Sm1 C36 2.646(3) . ?
Si1 C1 1.868(4) . ?
Si1 C17 1.878(4) . ?
Si1 C18 1.879(4) . ?
Si1 C19 1.918(4) . ?
Si2 C4 1.866(4) . ?
Si2 C23 1.885(4) . ?
Si2 C24 1.875(4) . ?
Si2 C25 1.928(4) . ?
O1 C55 1.427(4) . ?
O1 C58 1.444(5) . ?
O1 Li1 1.867(6) . ?
C1 C2 1.434(5) . ?
C1 Li1 2.303(7) . ?
C2 C3 1.448(5) . ?
C2 C5 1.510(4) . ?
C2 Li1 2.170(7) . ?
C3 C11 1.512(5) . ?
C3 C4 1.419(5) . ?
C3 Li1 2.193(7) . ?
C11 C16 1.389(5) . ?
C11 C12 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(5) . ?
C12 H12 0.9500 . ?
C4 Li1 2.372(7) . ?
C5 C10 1.388(5) . ?
C5 C6 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(5) . ?
C6 H6 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 1.539(5) . ?
C19 C21 1.536(5) . ?
C19 C22 1.541(6) . ?
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 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 1.531(6) . ?
C25 C27 1.535(6) . ?
C25 C28 1.515(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 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.523(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.510(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Si3 C29 1.902(3) . ?
Si3 C37 1.885(4) . ?
Si3 C40 1.902(4) . ?
Si3 C43 1.907(4) . ?
Si4 C32 1.908(4) . ?
Si4 C46 1.911(4) . ?
Si4 C49 1.906(4) . ?
Si4 C52 1.903(4) . ?
C29 C30 1.416(5) . ?
C29 C36 1.433(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.424(4) . ?
C32 C33 1.414(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.405(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.515(6) . ?
C37 C39 1.541(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.534(5) . ?
C40 C42 1.529(5) . ?
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 H43 1.0000 . ?
C43 C44 1.532(7) . ?
C43 C45 1.536(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.538(5) . ?
C46 C48 1.532(5) . ?
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 H49 1.0000 . ?
C49 C50 1.544(5) . ?
C49 C51 1.519(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.538(6) . ?
C52 C54 1.536(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.492(7) . ?
C60 C61 1.375(7) . ?
C60 C65 1.376(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.365(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.370(8) . ?
C65 H65 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 Sm1 56.21(8) . . ?
C1 Pb1 Li1 52.99(15) . . ?
C4 Pb1 Sm1 59.06(8) . . ?
C4 Pb1 C1 75.68(12) . . ?
C4 Pb1 Li1 54.88(16) . . ?
Li1 Pb1 Sm1 89.07(12) . . ?
C1 Sm1 Pb1 44.38(6) . . ?
C1 Sm1 C4 60.59(10) . . ?
C2 Sm1 Pb1 63.60(7) . . ?
C2 Sm1 C1 30.61(10) . . ?
C2 Sm1 C3 31.10(10) . . ?
C2 Sm1 C4 53.08(9) . . ?
C2 Sm1 C29 121.95(9) . . ?
C3 Sm1 Pb1 62.63(7) . . ?
C3 Sm1 C1 53.70(10) . . ?
C3 Sm1 C4 29.21(10) . . ?
C4 Sm1 Pb1 43.65(7) . . ?
C29 Sm1 Pb1 163.91(7) . . ?
C29 Sm1 C1 131.88(9) . . ?
C29 Sm1 C3 130.78(10) . . ?
C29 Sm1 C4 152.42(10) . . ?
C30 Sm1 Pb1 133.23(7) . . ?
C30 Sm1 C1 117.46(10) . . ?
C30 Sm1 C2 126.74(10) . . ?
C30 Sm1 C3 152.21(10) . . ?
C30 Sm1 C4 176.87(10) . . ?
C30 Sm1 C29 30.71(10) . . ?
C30 Sm1 C32 60.33(10) . . ?
C30 Sm1 C36 58.87(10) . . ?
C31 Sm1 Pb1 105.30(7) . . ?
C31 Sm1 C1 110.75(11) . . ?
C31 Sm1 C2 135.98(11) . . ?
C31 Sm1 C3 164.26(11) . . ?
C31 Sm1 C4 145.74(10) . . ?
C31 Sm1 C29 59.68(10) . . ?
C31 Sm1 C30 31.64(10) . . ?
C31 Sm1 C32 31.51(10) . . ?
C31 Sm1 C33 59.65(11) . . ?
C31 Sm1 C36 80.88(10) . . ?
C32 Sm1 Pb1 87.25(7) . . ?
C32 Sm1 C1 114.69(10) . . ?
C32 Sm1 C2 145.16(10) . . ?
C32 Sm1 C3 146.50(10) . . ?
C32 Sm1 C4 117.77(10) . . ?
C32 Sm1 C29 81.59(10) . . ?
C33 Sm1 Pb1 87.03(7) . . ?
C33 Sm1 C1 128.74(10) . . ?
C33 Sm1 C2 148.58(10) . . ?
C33 Sm1 C3 125.90(10) . . ?
C33 Sm1 C4 98.28(10) . . ?
C33 Sm1 C29 89.37(10) . . ?
C33 Sm1 C30 81.07(10) . . ?
C33 Sm1 C32 31.26(11) . . ?
C33 Sm1 C36 81.05(11) . . ?
C34 Sm1 Pb1 103.33(7) . . ?
C34 Sm1 C1 146.84(10) . . ?
C34 Sm1 C2 141.37(11) . . ?
C34 Sm1 C3 110.29(11) . . ?
C34 Sm1 C4 91.54(10) . . ?
C34 Sm1 C29 81.17(10) . . ?
C34 Sm1 C30 89.48(11) . . ?
C34 Sm1 C31 81.52(11) . . ?
C34 Sm1 C32 60.31(11) . . ?
C34 Sm1 C33 31.62(11) . . ?
C34 Sm1 C35 31.57(10) . . ?
C34 Sm1 C36 59.70(10) . . ?
C35 Sm1 Pb1 130.41(7) . . ?
C35 Sm1 C1 159.38(11) . . ?
C35 Sm1 C2 130.99(11) . . ?
C35 Sm1 C3 105.69(11) . . ?
C35 Sm1 C4 101.66(10) . . ?
C35 Sm1 C29 59.49(10) . . ?
C35 Sm1 C30 80.72(11) . . ?
C35 Sm1 C31 89.82(11) . . ?
C35 Sm1 C32 82.04(11) . . ?
C35 Sm1 C33 60.25(11) . . ?
C35 Sm1 C36 31.08(10) . . ?
C36 Sm1 Pb1 161.43(7) . . ?
C36 Sm1 C1 150.15(10) . . ?
C36 Sm1 C2 123.89(10) . . ?
C36 Sm1 C3 113.82(10) . . ?
C36 Sm1 C4 124.12(10) . . ?
C36 Sm1 C29 30.98(10) . . ?
C36 Sm1 C32 89.83(10) . . ?
C1 Si1 C17 107.13(16) . . ?
C1 Si1 C18 114.16(17) . . ?
C1 Si1 C19 115.90(16) . . ?
C17 Si1 C18 106.20(19) . . ?
C17 Si1 C19 105.14(18) . . ?
C18 Si1 C19 107.52(17) . . ?
C4 Si2 C23 107.95(17) . . ?
C4 Si2 C24 114.15(16) . . ?
C4 Si2 C25 114.38(17) . . ?
C23 Si2 C25 104.18(17) . . ?
C24 Si2 C23 106.80(18) . . ?
C24 Si2 C25 108.63(18) . . ?
C55 O1 C58 104.5(3) . . ?
C55 O1 Li1 117.4(3) . . ?
C58 O1 Li1 135.5(3) . . ?
Pb1 C1 Sm1 79.40(9) . . ?
Si1 C1 Pb1 115.51(16) . . ?
Si1 C1 Sm1 121.48(15) . . ?
Si1 C1 Li1 125.0(2) . . ?
C2 C1 Pb1 112.6(2) . . ?
C2 C1 Sm1 70.92(18) . . ?
C2 C1 Si1 131.7(2) . . ?
C2 C1 Li1 66.4(2) . . ?
Li1 C1 Pb1 73.35(18) . . ?
Li1 C1 Sm1 113.5(2) . . ?
C1 C2 Sm1 78.48(19) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C5 122.2(3) . . ?
C1 C2 Li1 76.4(3) . . ?
C3 C2 Sm1 77.16(19) . . ?
C3 C2 C5 118.9(3) . . ?
C3 C2 Li1 71.5(3) . . ?
C5 C2 Sm1 117.7(2) . . ?
C5 C2 Li1 119.6(3) . . ?
Li1 C2 Sm1 122.4(2) . . ?
C2 C3 Sm1 71.74(19) . . ?
C2 C3 C11 118.6(3) . . ?
C2 C3 Li1 69.8(2) . . ?
C11 C3 Sm1 115.5(2) . . ?
C11 C3 Li1 124.7(3) . . ?
C4 C3 Sm1 80.7(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C11 121.7(3) . . ?
C4 C3 Li1 78.9(2) . . ?
Li1 C3 Sm1 118.5(2) . . ?
C16 C11 C3 121.5(3) . . ?
C16 C11 C12 117.4(3) . . ?
C12 C11 C3 121.2(3) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 H16 119.2 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
Pb1 C4 Sm1 77.29(10) . . ?
Pb1 C4 Li1 72.32(19) . . ?
Si2 C4 Pb1 117.76(17) . . ?
Si2 C4 Sm1 122.14(15) . . ?
Si2 C4 Li1 130.2(2) . . ?
C3 C4 Pb1 113.1(2) . . ?
C3 C4 Sm1 70.04(18) . . ?
C3 C4 Si2 129.1(3) . . ?
C3 C4 Li1 65.1(2) . . ?
Li1 C4 Sm1 107.67(19) . . ?
C10 C5 C2 121.9(3) . . ?
C10 C5 C6 117.4(3) . . ?
C6 C5 C2 120.7(3) . . ?
C5 C10 H10 119.3 . . ?
C5 C10 C9 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.7(4) . . ?
C7 C8 H8 120.2 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si1 112.2(3) . . ?
C20 C19 C22 108.8(4) . . ?
C21 C19 Si1 109.2(3) . . ?
C21 C19 C20 106.9(3) . . ?
C21 C19 C22 109.2(4) . . ?
C22 C19 Si1 110.5(3) . . ?
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 . . ?
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 108.9(3) . . ?
C26 C25 C27 108.4(4) . . ?
C27 C25 Si2 112.9(3) . . ?
C28 C25 Si2 110.0(3) . . ?
C28 C25 C26 108.2(3) . . ?
C28 C25 C27 108.4(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 . . ?
O1 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
O1 C55 C56 105.5(3) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
C55 C56 C57 103.5(3) . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C56 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C58 C57 C56 104.8(4) . . ?
C58 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
O1 C58 C57 106.5(3) . . ?
O1 C58 H58A 110.4 . . ?
O1 C58 H58B 110.4 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O1 Li1 Pb1 137.0(3) . . ?
O1 Li1 C1 148.1(4) . . ?
O1 Li1 C2 143.2(3) . . ?
O1 Li1 C3 137.2(4) . . ?
O1 Li1 C4 136.9(4) . . ?
C1 Li1 Pb1 53.66(15) . . ?
C1 Li1 C4 74.9(2) . . ?
C2 Li1 Pb1 78.8(2) . . ?
C2 Li1 C1 37.26(15) . . ?
C2 Li1 C3 38.76(16) . . ?
C2 Li1 C4 66.0(2) . . ?
C3 Li1 Pb1 78.0(2) . . ?
C3 Li1 C1 67.0(2) . . ?
C3 Li1 C4 35.96(15) . . ?
C4 Li1 Pb1 52.80(15) . . ?
C29 Si3 C40 111.70(15) . . ?
C29 Si3 C43 104.42(16) . . ?
C37 Si3 C29 111.61(16) . . ?
C37 Si3 C40 115.88(18) . . ?
C37 Si3 C43 107.9(2) . . ?
C40 Si3 C43 104.36(18) . . ?
C32 Si4 C46 112.38(16) . . ?
C49 Si4 C32 113.88(17) . . ?
C49 Si4 C46 106.16(17) . . ?
C52 Si4 C32 104.18(16) . . ?
C52 Si4 C46 109.34(18) . . ?
C52 Si4 C49 110.94(17) . . ?
Si3 C29 Sm1 153.47(16) . . ?
C30 C29 Sm1 71.01(18) . . ?
C30 C29 Si3 115.0(2) . . ?
C30 C29 C36 130.7(3) . . ?
C36 C29 Sm1 71.87(18) . . ?
C36 C29 Si3 112.8(2) . . ?
Sm1 C30 H30 132.7 . . ?
C29 C30 Sm1 78.28(19) . . ?
C29 C30 H30 111.3 . . ?
C29 C30 C31 137.4(3) . . ?
C31 C30 Sm1 73.15(19) . . ?
C31 C30 H30 111.3 . . ?
Sm1 C31 H31 132.2 . . ?
C30 C31 Sm1 75.2(2) . . ?
C30 C31 H31 111.6 . . ?
C30 C31 C32 136.9(3) . . ?
C32 C31 Sm1 76.2(2) . . ?
C32 C31 H31 111.6 . . ?
Si4 C32 Sm1 146.32(17) . . ?
C31 C32 Sm1 72.26(19) . . ?
C31 C32 Si4 112.2(3) . . ?
C33 C32 Sm1 72.6(2) . . ?
C33 C32 Si4 116.0(2) . . ?
C33 C32 C31 131.1(3) . . ?
Sm1 C33 H33 135.4 . . ?
C32 C33 Sm1 76.15(19) . . ?
C32 C33 H33 111.7 . . ?
C34 C33 Sm1 73.25(19) . . ?
C34 C33 C32 136.5(3) . . ?
C34 C33 H33 111.7 . . ?
Sm1 C34 H34 133.2 . . ?
C33 C34 Sm1 75.1(2) . . ?
C33 C34 H34 112.4 . . ?
C35 C34 Sm1 74.66(19) . . ?
C35 C34 C33 135.3(3) . . ?
C35 C34 H34 112.4 . . ?
Sm1 C35 H35 132.3 . . ?
C34 C35 Sm1 73.8(2) . . ?
C34 C35 H35 112.2 . . ?
C36 C35 Sm1 76.7(2) . . ?
C36 C35 C34 135.6(3) . . ?
C36 C35 H35 112.2 . . ?
Sm1 C36 H36 135.3 . . ?
C29 C36 Sm1 77.16(19) . . ?
C29 C36 H36 111.8 . . ?
C35 C36 Sm1 72.17(19) . . ?
C35 C36 C29 136.4(3) . . ?
C35 C36 H36 111.8 . . ?
Si3 C37 H37 105.6 . . ?
C38 C37 Si3 116.7(3) . . ?
C38 C37 H37 105.6 . . ?
C38 C37 C39 108.9(4) . . ?
C39 C37 Si3 113.4(3) . . ?
C39 C37 H37 105.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40 105.6 . . ?
C41 C40 Si3 114.4(3) . . ?
C41 C40 H40 105.6 . . ?
C42 C40 Si3 115.1(3) . . ?
C42 C40 H40 105.6 . . ?
C42 C40 C41 109.5(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43 107.0 . . ?
C44 C43 Si3 114.3(3) . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C45 110.4(4) . . ?
C45 C43 Si3 110.7(3) . . ?
C45 C43 H43 107.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46 106.2 . . ?
C47 C46 Si4 114.2(3) . . ?
C47 C46 H46 106.2 . . ?
C48 C46 Si4 115.2(3) . . ?
C48 C46 H46 106.2 . . ?
C48 C46 C47 108.2(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49 104.5 . . ?
C50 C49 Si4 113.8(2) . . ?
C50 C49 H49 104.5 . . ?
C51 C49 Si4 117.3(3) . . ?
C51 C49 H49 104.5 . . ?
C51 C49 C50 110.8(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52 105.9 . . ?
C53 C52 Si4 114.7(3) . . ?
C53 C52 H52 105.9 . . ?
C54 C52 Si4 113.7(3) . . ?
C54 C52 H52 105.9 . . ?
C54 C52 C53 110.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C61 C60 C59 120.2(6) . . ?
C61 C60 C65 118.0(5) . . ?
C65 C60 C59 121.7(6) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(6) . . ?
C65 C64 H64 120.3 . . ?
C60 C65 H65 119.0 . . ?
C64 C65 C60 121.9(5) . . ?
C64 C65 H65 119.0 . . ?

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 Sm1 -69.20(15) . . . . ?
Pb1 C1 C2 C3 -1.0(4) . . . . ?
Pb1 C1 C2 C5 175.2(2) . . . . ?
Pb1 C1 C2 Li1 58.6(2) . . . . ?
Sm1 C1 C2 C3 68.2(3) . . . . ?
Sm1 C1 C2 C5 -115.6(3) . . . . ?
Sm1 C1 C2 Li1 127.8(2) . . . . ?
Sm1 C2 C3 C11 -109.6(3) . . . . ?
Sm1 C2 C3 C4 67.5(3) . . . . ?
Sm1 C2 C3 Li1 131.0(2) . . . . ?
Sm1 C2 C5 C10 -29.3(4) . . . . ?
Sm1 C2 C5 C6 152.0(3) . . . . ?
Sm1 C3 C11 C16 -5.5(4) . . . . ?
Sm1 C3 C11 C12 173.1(3) . . . . ?
Sm1 C3 C4 Pb1 65.82(16) . . . . ?
Sm1 C3 C4 Si2 -115.7(3) . . . . ?
Sm1 C3 C4 Li1 121.6(2) . . . . ?
Sm1 C29 C30 C31 48.5(4) . . . . ?
Sm1 C29 C36 C35 -46.1(4) . . . . ?
Sm1 C30 C31 C32 50.1(4) . . . . ?
Sm1 C31 C32 Si4 -144.4(2) . . . . ?
Sm1 C31 C32 C33 45.9(4) . . . . ?
Sm1 C32 C33 C34 46.2(4) . . . . ?
Sm1 C33 C34 C35 48.9(4) . . . . ?
Sm1 C34 C35 C36 50.4(4) . . . . ?
Sm1 C35 C36 C29 47.5(4) . . . . ?
Si1 C1 C2 Sm1 115.6(3) . . . . ?
Si1 C1 C2 C3 -176.2(3) . . . . ?
Si1 C1 C2 C5 0.0(5) . . . . ?
Si1 C1 C2 Li1 -116.6(3) . . . . ?
O1 C55 C56 C57 29.2(5) . . . . ?
C1 C2 C3 Sm1 -68.9(3) . . . . ?
C1 C2 C3 C11 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 Li1 62.1(3) . . . . ?
C1 C2 C5 C10 64.3(5) . . . . ?
C1 C2 C5 C6 -114.4(4) . . . . ?
C2 C3 C11 C16 76.7(4) . . . . ?
C2 C3 C11 C12 -104.7(4) . . . . ?
C2 C3 C4 Pb1 3.1(4) . . . . ?
C2 C3 C4 Sm1 -62.7(3) . . . . ?
C2 C3 C4 Si2 -178.5(2) . . . . ?
C2 C3 C4 Li1 58.9(3) . . . . ?
C2 C5 C10 C9 -177.9(4) . . . . ?
C2 C5 C6 C7 177.7(3) . . . . ?
C3 C2 C5 C10 -119.5(4) . . . . ?
C3 C2 C5 C6 61.8(4) . . . . ?
C3 C11 C16 C15 177.0(3) . . . . ?
C3 C11 C12 C13 -176.8(3) . . . . ?
C11 C3 C4 Pb1 -179.9(2) . . . . ?
C11 C3 C4 Sm1 114.3(3) . . . . ?
C11 C3 C4 Si2 -1.4(5) . . . . ?
C11 C3 C4 Li1 -124.1(3) . . . . ?
C11 C16 C15 C14 0.2(6) . . . . ?
C16 C11 C12 C13 1.9(5) . . . . ?
C16 C15 C14 C13 0.9(6) . . . . ?
C15 C14 C13 C12 -0.7(6) . . . . ?
C14 C13 C12 C11 -0.7(6) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
C4 C3 C11 C16 -100.3(4) . . . . ?
C4 C3 C11 C12 78.2(4) . . . . ?
C5 C2 C3 Sm1 114.8(3) . . . . ?
C5 C2 C3 C11 5.2(4) . . . . ?
C5 C2 C3 C4 -177.7(3) . . . . ?
C5 C2 C3 Li1 -114.2(3) . . . . ?
C5 C10 C9 C8 0.0(7) . . . . ?
C10 C5 C6 C7 -1.0(6) . . . . ?
C10 C9 C8 C7 -0.7(7) . . . . ?
C9 C8 C7 C6 0.5(7) . . . . ?
C8 C7 C6 C5 0.4(6) . . . . ?
C6 C5 C10 C9 0.8(6) . . . . ?
C17 Si1 C1 Pb1 -2.5(2) . . . . ?
C17 Si1 C1 Sm1 -95.54(19) . . . . ?
C17 Si1 C1 C2 172.6(3) . . . . ?
C17 Si1 C1 Li1 84.4(3) . . . . ?
C18 Si1 C1 Pb1 114.79(19) . . . . ?
C18 Si1 C1 Sm1 21.7(2) . . . . ?
C18 Si1 C1 C2 -70.1(4) . . . . ?
C18 Si1 C1 Li1 -158.3(3) . . . . ?
C19 Si1 C1 Pb1 -119.44(18) . . . . ?
C19 Si1 C1 Sm1 147.50(17) . . . . ?
C19 Si1 C1 C2 55.7(4) . . . . ?
C19 Si1 C1 Li1 -32.5(3) . . . . ?
C23 Si2 C4 Pb1 -32.0(2) . . . . ?
C23 Si2 C4 Sm1 60.2(2) . . . . ?
C23 Si2 C4 C3 149.7(3) . . . . ?
C23 Si2 C4 Li1 -121.7(3) . . . . ?
C24 Si2 C4 Pb1 -150.54(18) . . . . ?
C24 Si2 C4 Sm1 -58.4(2) . . . . ?
C24 Si2 C4 C3 31.1(4) . . . . ?
C24 Si2 C4 Li1 119.7(3) . . . . ?
C25 Si2 C4 Pb1 83.5(2) . . . . ?
C25 Si2 C4 Sm1 175.61(16) . . . . ?
C25 Si2 C4 C3 -94.9(3) . . . . ?
C25 Si2 C4 Li1 -6.2(4) . . . . ?
C55 O1 C58 C57 34.8(5) . . . . ?
C55 O1 Li1 Pb1 0.5(6) . . . . ?
C55 O1 Li1 C1 -94.0(7) . . . . ?
C55 O1 Li1 C2 -162.4(6) . . . . ?
C55 O1 Li1 C3 135.7(5) . . . . ?
C55 O1 Li1 C4 81.8(6) . . . . ?
C55 C56 C57 C58 -7.8(5) . . . . ?
C56 C57 C58 O1 -15.8(5) . . . . ?
C58 O1 C55 C56 -39.9(5) . . . . ?
C58 O1 Li1 Pb1 158.7(4) . . . . ?
C58 O1 Li1 C1 64.2(9) . . . . ?
C58 O1 Li1 C2 -4.2(9) . . . . ?
C58 O1 Li1 C3 -66.1(7) . . . . ?
C58 O1 Li1 C4 -120.0(5) . . . . ?
Li1 O1 C55 C56 124.5(4) . . . . ?
Li1 O1 C58 C57 -125.3(5) . . . . ?
Li1 C1 C2 Sm1 -127.8(2) . . . . ?
Li1 C1 C2 C3 -59.5(3) . . . . ?
Li1 C1 C2 C5 116.6(4) . . . . ?
Li1 C2 C3 Sm1 -131.0(2) . . . . ?
Li1 C2 C3 C11 119.3(3) . . . . ?
Li1 C2 C3 C4 -63.5(3) . . . . ?
Li1 C2 C5 C10 156.5(4) . . . . ?
Li1 C2 C5 C6 -22.2(5) . . . . ?
Li1 C3 C11 C16 160.9(3) . . . . ?
Li1 C3 C11 C12 -20.5(5) . . . . ?
Li1 C3 C4 Pb1 -55.8(2) . . . . ?
Li1 C3 C4 Sm1 -121.6(2) . . . . ?
Li1 C3 C4 Si2 122.6(3) . . . . ?
Si3 C29 C30 Sm1 152.1(2) . . . . ?
Si3 C29 C30 C31 -159.4(4) . . . . ?
Si3 C29 C36 Sm1 -152.08(19) . . . . ?
Si3 C29 C36 C35 161.9(4) . . . . ?
Si4 C32 C33 Sm1 144.8(2) . . . . ?
Si4 C32 C33 C34 -169.0(3) . . . . ?
C29 Si3 C37 C38 56.8(4) . . . . ?
C29 Si3 C37 C39 -175.4(3) . . . . ?
C29 C30 C31 Sm1 -50.0(4) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C30 C29 C36 Sm1 42.9(3) . . . . ?
C30 C29 C36 C35 -3.2(7) . . . . ?
C30 C31 C32 Sm1 -49.8(4) . . . . ?
C30 C31 C32 Si4 165.9(4) . . . . ?
C30 C31 C32 C33 -3.9(7) . . . . ?
C31 C32 C33 Sm1 -45.8(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 Sm1 -47.1(4) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C33 C34 C35 Sm1 -49.1(4) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C34 C35 C36 Sm1 -49.4(4) . . . . ?
C34 C35 C36 C29 -1.9(7) . . . . ?
C36 C29 C30 Sm1 -43.1(4) . . . . ?
C36 C29 C30 C31 5.4(7) . . . . ?
C40 Si3 C37 C38 -72.6(4) . . . . ?
C40 Si3 C37 C39 55.2(4) . . . . ?
C43 Si3 C37 C38 170.9(3) . . . . ?
C43 Si3 C37 C39 -61.3(4) . . . . ?
C59 C60 C61 C62 -176.9(5) . . . . ?
C59 C60 C65 C64 177.3(5) . . . . ?
C60 C61 C62 C63 -1.2(8) . . . . ?
C61 C60 C65 C64 -2.2(8) . . . . ?
C61 C62 C63 C64 -0.8(9) . . . . ?
C62 C63 C64 C65 1.2(9) . . . . ?
C63 C64 C65 C60 0.3(9) . . . . ?
C65 C60 C61 C62 2.6(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT972_lmm150              
;
PROBLEM: Check Calcd Resid. Dens. 0.80A From Pb1 -2.85 eA-3
RESPONSE: truncation error
;

####################################################################### 
# 
# 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_lmm150
_database_code_depnum_ccdc_archive 'CCDC 2067576'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H88 Er Pb Si4, C16 H38.8 Li O4'
_chemical_formula_sum            'C70 H126.80 Er Li O4 Pb Si4'
_chemical_formula_weight         1526.26
_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'
Er Er -0.2586 4.9576 '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'
Pb Pb -3.3944 10.1111 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.0069(7)
_cell_length_b                   16.3287(4)
_cell_length_c                   22.8084(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.880(2)
_cell_angle_gamma                90
_cell_volume                     7494.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.335
_shelx_estimated_absorpt_T_min   0.174
_exptl_absorpt_coefficient_mu    3.462
_exptl_absorpt_correction_T_max  0.5480
_exptl_absorpt_correction_T_min  0.3077
_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            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3151
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.603
_exptl_crystal_size_min          0.404
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41204
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.184
_diffrn_reflns_theta_min         1.584
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14645
_reflns_number_total             18594
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.076
_refine_diff_density_min         -2.910
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         18594
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.014
_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)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1214
_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
 C67, C68, C73, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C65, C66, C64, O3, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C66 \\sim O3 \\sim C65 \\sim C63 \\sim C64: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O4, C67, C68, C73, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C67(0.4) H67A(0.4) H67B(0.4) C68(0.4) H68A(0.4) H68B(0.4)
 H68C(0.4) C73(0.4) H73A(0.4) H73B(0.4) C74(0.4) H74A(0.4) H74B(0.4) H74C(0.4)
 C69(0.6) H69A(0.6) H69B(0.6) C70(0.6) H70A(0.6) H70B(0.6) C71(0.6) H71A(0.6)
 H71B(0.6) C72(0.6) H72A(0.6) H72B(0.6)
6.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,
 H63B), C65(H65A,H65B), C67(H67A,H67B), C73(H73A,H73B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C6(H6), C7(H7), C8(H8),
 C9(H9), C10(H10), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C74(H74A,
 H74B,H74C)
;
_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 0.74211(2) 0.23977(2) 0.41074(2) 0.01551(5) Uani 1 1 d . . . . .
Er1 Er 0.59195(2) 0.19188(2) 0.37135(2) 0.01378(6) Uani 1 1 d . . . . .
Si1 Si 0.74171(6) 0.03890(8) 0.46703(6) 0.0161(3) Uani 1 1 d . . . . .
Si2 Si 0.66526(6) 0.41998(8) 0.42262(6) 0.0159(2) Uani 1 1 d . . . . .
Si3 Si 0.38139(6) 0.25568(8) 0.32353(6) 0.0164(3) Uani 1 1 d . . . . .
Si4 Si 0.59474(7) 0.20347(9) 0.18005(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.7070(2) 0.1429(3) 0.4611(2) 0.0162(9) Uani 1 1 d . . . . .
C2 C 0.6691(2) 0.1781(3) 0.4924(2) 0.0138(8) Uani 1 1 d . . . . .
C3 C 0.6495(2) 0.2625(3) 0.4816(2) 0.0138(8) Uani 1 1 d . . . . .
C11 C 0.6128(2) 0.3015(3) 0.5174(2) 0.0152(9) Uani 1 1 d . . . . .
C12 C 0.6417(2) 0.3080(3) 0.5840(2) 0.0205(10) Uani 1 1 d . . . . .
H12 H 0.682723 0.281052 0.607224 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6127(3) 0.3522(3) 0.6175(2) 0.0267(11) Uani 1 1 d . . . . .
H13 H 0.633792 0.355391 0.662891 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5523(3) 0.3921(3) 0.5846(3) 0.0284(12) Uani 1 1 d . . . . .
H14 H 0.532887 0.424651 0.606944 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5215(2) 0.3833(3) 0.5190(3) 0.0259(11) Uani 1 1 d . . . . .
H15 H 0.479431 0.408120 0.496097 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5516(2) 0.3382(3) 0.4858(2) 0.0201(10) Uani 1 1 d . . . . .
H16 H 0.529445 0.332694 0.440608 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6673(2) 0.3091(3) 0.4376(2) 0.0146(9) Uani 1 1 d . . . . .
C5 C 0.6502(2) 0.1289(3) 0.5382(2) 0.0135(8) Uani 1 1 d . . . . .
C6 C 0.6966(2) 0.1140(3) 0.6006(2) 0.0204(10) Uani 1 1 d . . . . .
H6 H 0.740300 0.135440 0.613733 0.024 Uiso 1 1 calc R . . . .
C7 C 0.6808(2) 0.0692(3) 0.6434(2) 0.0231(10) Uani 1 1 d . . . . .
H7 H 0.713644 0.060541 0.685537 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6184(2) 0.0367(3) 0.6266(2) 0.0232(10) Uani 1 1 d . . . . .
H8 H 0.607836 0.005383 0.656343 0.028 Uiso 1 1 calc R . . . .
C9 C 0.5704(2) 0.0511(3) 0.5641(2) 0.0229(10) Uani 1 1 d . . . . .
H9 H 0.526920 0.029230 0.551131 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5867(2) 0.0974(3) 0.5213(2) 0.0192(9) Uani 1 1 d . . . . .
H10 H 0.553710 0.107656 0.479531 0.023 Uiso 1 1 calc R . . . .
C17 C 0.8345(2) 0.0322(3) 0.5239(2) 0.0210(10) Uani 1 1 d . . . . .
C18 C 0.8487(3) 0.0743(3) 0.5879(2) 0.0285(12) Uani 1 1 d . . . . .
H18A H 0.840043 0.133099 0.580825 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.895293 0.065563 0.616870 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.819829 0.051093 0.606963 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.8551(3) -0.0589(3) 0.5369(3) 0.0317(12) Uani 1 1 d . . . . .
H19A H 0.828979 -0.085432 0.557587 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.902470 -0.062479 0.565103 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.846928 -0.086584 0.496249 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.8779(2) 0.0715(4) 0.4936(3) 0.0282(12) Uani 1 1 d . . . . .
H20A H 0.869051 0.045301 0.452260 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.924872 0.064389 0.522134 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.867689 0.130079 0.486911 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.6962(2) -0.0418(3) 0.4924(2) 0.0238(10) Uani 1 1 d . . . . .
H21A H 0.704807 -0.034102 0.537676 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.711654 -0.096205 0.486408 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.648355 -0.037218 0.466255 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.7400(2) 0.0052(3) 0.3876(2) 0.0213(10) Uani 1 1 d . . . . .
H22A H 0.694416 -0.009589 0.358911 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.769052 -0.042409 0.393971 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.755480 0.050011 0.368620 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.7329(3) 0.4777(3) 0.4908(2) 0.0253(11) Uani 1 1 d . . . . .
C24 C 0.7226(3) 0.5711(3) 0.4814(3) 0.0335(13) Uani 1 1 d . . . . .
H24A H 0.720888 0.586427 0.439268 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.759513 0.599669 0.514951 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.680721 0.586372 0.484135 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.7302(3) 0.4544(4) 0.5546(3) 0.0433(16) Uani 1 1 d . . . . .
H25A H 0.686345 0.468324 0.553403 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.764510 0.484611 0.589524 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.737867 0.395459 0.561884 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.8024(3) 0.4558(4) 0.4945(3) 0.0360(14) Uani 1 1 d . . . . .
H26A H 0.809980 0.396823 0.502071 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.836103 0.486102 0.529785 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.805259 0.470386 0.454051 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.5851(3) 0.4772(3) 0.4042(3) 0.0299(12) Uani 1 1 d . . . . .
H27A H 0.547955 0.445825 0.373317 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.587357 0.530866 0.385884 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.578321 0.484725 0.443741 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.6805(2) 0.4392(3) 0.3483(2) 0.0248(11) Uani 1 1 d . . . . .
H28A H 0.719318 0.407757 0.350587 0.037 Uiso 1 1 calc GR . . . .
H28B H 0.688647 0.497722 0.345129 0.037 Uiso 1 1 calc GR . . . .
H28C H 0.641434 0.422191 0.310440 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.4623(2) 0.2131(3) 0.3259(2) 0.0145(9) Uani 1 1 d . . . . .
C30 C 0.4902(2) 0.2632(3) 0.2916(2) 0.0158(9) Uani 1 1 d . . . . .
H30 H 0.475881 0.318454 0.288963 0.019 Uiso 1 1 calc R . . . .
C31 C 0.5337(2) 0.2515(3) 0.2606(2) 0.0171(9) Uani 1 1 d . . . . .
H31 H 0.539679 0.300747 0.241407 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5710(2) 0.1857(3) 0.2503(2) 0.0163(9) Uani 1 1 d . . . . .
C33 C 0.5810(2) 0.1042(3) 0.2741(2) 0.0180(9) Uani 1 1 d . . . . .
H33 H 0.609174 0.074422 0.259365 0.022 Uiso 1 1 calc R . . . .
C34 C 0.5603(2) 0.0555(3) 0.3138(2) 0.0165(9) Uani 1 1 d . . . . .
H34 H 0.580086 0.002675 0.321197 0.020 Uiso 1 1 calc R . . . .
C35 C 0.5175(2) 0.0667(3) 0.3448(2) 0.0159(9) Uani 1 1 d . . . . .
H35 H 0.515801 0.020058 0.368952 0.019 Uiso 1 1 calc R . . . .
C36 C 0.4765(2) 0.1306(3) 0.3488(2) 0.0172(9) Uani 1 1 d . . . . .
H36 H 0.451807 0.114967 0.372789 0.021 Uiso 1 1 calc R . . . .
C37 C 0.3846(3) 0.3726(3) 0.3301(3) 0.0245(11) Uani 1 1 d . . . . .
H37 H 0.431155 0.387018 0.359695 0.029 Uiso 1 1 calc R . . . .
C38 C 0.3701(3) 0.4191(3) 0.2674(2) 0.0287(12) Uani 1 1 d . . . . .
H38A H 0.403376 0.404614 0.250804 0.043 Uiso 1 1 calc GR . . . .
H38B H 0.371817 0.478217 0.275507 0.043 Uiso 1 1 calc GR . . . .
H38C H 0.325757 0.404324 0.235764 0.043 Uiso 1 1 calc GR . . . .
C39 C 0.3401(3) 0.4073(3) 0.3598(3) 0.0372(14) Uani 1 1 d . . . . .
H39A H 0.293906 0.391936 0.333646 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.343986 0.467146 0.361674 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.353417 0.385439 0.403201 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.3572(2) 0.2052(3) 0.3862(2) 0.0204(10) Uani 1 1 d . . . . .
H40 H 0.357840 0.145158 0.378003 0.024 Uiso 1 1 calc R . . . .
C41 C 0.4057(3) 0.2162(4) 0.4558(2) 0.0274(11) Uani 1 1 d . . . . .
H41A H 0.450784 0.202971 0.460144 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.393315 0.179484 0.483189 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.404307 0.273030 0.468936 0.041 Uiso 1 1 calc GR . . . .
C42 C 0.2859(3) 0.2227(3) 0.3790(3) 0.0284(12) Uani 1 1 d . . . . .
H42A H 0.284144 0.276586 0.397089 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.272170 0.180583 0.401776 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.255839 0.221910 0.333429 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.3162(2) 0.2218(3) 0.2421(2) 0.0202(10) Uani 1 1 d . . . . .
H43 H 0.276030 0.257124 0.231740 0.024 Uiso 1 1 calc R . . . .
C44 C 0.2949(3) 0.1323(3) 0.2428(2) 0.0281(11) Uani 1 1 d . . . . .
H44A H 0.333718 0.096501 0.253850 0.042 Uiso 1 1 calc GR . . . .
H44B H 0.261577 0.117562 0.200281 0.042 Uiso 1 1 calc GR . . . .
H44C H 0.275915 0.125855 0.274640 0.042 Uiso 1 1 calc GR . . . .
C45 C 0.3397(3) 0.2311(4) 0.1877(2) 0.0267(11) Uani 1 1 d . . . . .
H45A H 0.354599 0.287483 0.186899 0.040 Uiso 1 1 calc GR . . . .
H45B H 0.302850 0.218522 0.146658 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.376524 0.193280 0.194710 0.040 Uiso 1 1 calc GR . . . .
C46 C 0.6205(3) 0.3131(3) 0.1740(3) 0.0304(12) Uani 1 1 d . . . . .
H46 H 0.593880 0.348526 0.190541 0.037 Uiso 1 1 calc R . . . .
C47 C 0.6933(3) 0.3305(4) 0.2164(3) 0.0364(14) Uani 1 1 d . . . . .
H47A H 0.703785 0.309699 0.259712 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.701202 0.389695 0.218232 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.721638 0.303272 0.198467 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.6038(3) 0.3417(4) 0.1047(3) 0.0434(16) Uani 1 1 d . . . . .
H48A H 0.629004 0.308913 0.086250 0.065 Uiso 1 1 calc GR . . . .
H48B H 0.615670 0.399574 0.104959 0.065 Uiso 1 1 calc GR . . . .
H48C H 0.556124 0.334724 0.078929 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.5163(3) 0.1812(3) 0.1055(2) 0.0256(11) Uani 1 1 d . . . . .
H49 H 0.526256 0.193837 0.067419 0.031 Uiso 1 1 calc R . . . .
C50 C 0.4955(3) 0.0905(4) 0.1007(3) 0.0443(16) Uani 1 1 d . . . . .
H50A H 0.531022 0.056198 0.098274 0.066 Uiso 1 1 calc GR . . . .
H50B H 0.454699 0.082261 0.062090 0.066 Uiso 1 1 calc GR . . . .
H50C H 0.487731 0.075255 0.138620 0.066 Uiso 1 1 calc GR . . . .
C51 C 0.4586(3) 0.2350(4) 0.1013(3) 0.0403(15) Uani 1 1 d . . . . .
H51A H 0.445511 0.221425 0.136429 0.060 Uiso 1 1 calc GR . . . .
H51B H 0.420919 0.225613 0.060166 0.060 Uiso 1 1 calc GR . . . .
H51C H 0.471929 0.292610 0.104527 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.6587(2) 0.1262(3) 0.1792(2) 0.0240(10) Uani 1 1 d . . . . .
H52 H 0.639235 0.071115 0.179862 0.029 Uiso 1 1 calc R . . . .
C53 C 0.7268(3) 0.1275(4) 0.2368(3) 0.0344(13) Uani 1 1 d . . . . .
H53A H 0.752858 0.174027 0.232648 0.052 Uiso 1 1 calc GR . . . .
H53B H 0.750531 0.076415 0.237693 0.052 Uiso 1 1 calc GR . . . .
H53C H 0.720136 0.132760 0.276583 0.052 Uiso 1 1 calc GR . . . .
C54 C 0.6688(3) 0.1299(4) 0.1162(3) 0.0373(14) Uani 1 1 d . . . . .
H54A H 0.626281 0.120033 0.079884 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.700873 0.087863 0.116868 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.685674 0.184055 0.111827 0.056 Uiso 1 1 calc GR . . . .
O1 O 0.49743(18) 0.3589(2) 0.78716(18) 0.0323(9) Uani 1 1 d . . . . .
O2 O 0.4384(2) 0.2233(3) 0.68970(19) 0.0360(9) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.1618(3) 0.8248(2) 0.0406(10) Uani 1 1 d . U . . .
O4 O 0.4227(2) 0.2142(4) 0.8251(2) 0.0570(13) Uani 1 1 d . U . . .
C55 C 0.5489(3) 0.4051(4) 0.7784(3) 0.0394(14) Uani 1 1 d . . . . .
H55A H 0.561441 0.452600 0.807860 0.047 Uiso 1 1 calc R . . . .
H55B H 0.532056 0.426076 0.733886 0.047 Uiso 1 1 calc R . . . .
C56 C 0.6081(3) 0.3531(4) 0.7911(3) 0.0438(16) Uani 1 1 d . . . . .
H56A H 0.595158 0.304760 0.763311 0.066 Uiso 1 1 calc GR . . . .
H56B H 0.626652 0.335700 0.836113 0.066 Uiso 1 1 calc GR . . . .
H56C H 0.641487 0.384407 0.782445 0.066 Uiso 1 1 calc GR . . . .
C57 C 0.4362(3) 0.4030(4) 0.7689(3) 0.0473(17) Uani 1 1 d . . . . .
H57A H 0.400197 0.363840 0.764354 0.057 Uiso 1 1 calc R . . . .
H57B H 0.425328 0.428848 0.726618 0.057 Uiso 1 1 calc R . . . .
C58 C 0.4387(4) 0.4682(5) 0.8166(4) 0.082(3) Uani 1 1 d . . . . .
H58A H 0.394693 0.493195 0.803614 0.122 Uiso 1 1 calc GR . . . .
H58B H 0.471047 0.510241 0.818074 0.122 Uiso 1 1 calc GR . . . .
H58C H 0.451993 0.443490 0.859178 0.122 Uiso 1 1 calc GR . . . .
C59 C 0.4636(3) 0.2563(4) 0.6445(3) 0.0389(14) Uani 1 1 d . . . . .
H59A H 0.492000 0.304484 0.664007 0.047 Uiso 1 1 calc R . . . .
H59B H 0.425803 0.275037 0.605455 0.047 Uiso 1 1 calc R . . . .
C60 C 0.5028(4) 0.1952(5) 0.6264(4) 0.056(2) Uani 1 1 d . . . . .
H60A H 0.521933 0.221266 0.599031 0.084 Uiso 1 1 calc GR . . . .
H60B H 0.473698 0.150111 0.602931 0.084 Uiso 1 1 calc GR . . . .
H60C H 0.538569 0.173813 0.665141 0.084 Uiso 1 1 calc GR . . . .
C61 C 0.3777(3) 0.1794(4) 0.6570(3) 0.0357(13) Uani 1 1 d . . . . .
H61A H 0.370330 0.142763 0.688115 0.043 Uiso 1 1 calc R . . . .
H61B H 0.382715 0.144384 0.623783 0.043 Uiso 1 1 calc R . . . .
C62 C 0.3182(3) 0.2317(4) 0.6261(4) 0.0487(17) Uani 1 1 d . . . . .
H62A H 0.324230 0.266979 0.594093 0.073 Uiso 1 1 calc GR . . . .
H62B H 0.312052 0.265761 0.658667 0.073 Uiso 1 1 calc GR . . . .
H62C H 0.278978 0.197052 0.605105 0.073 Uiso 1 1 calc GR . . . .
C63 C 0.5629(5) 0.0906(5) 0.7920(4) 0.080(3) Uani 1 1 d . U . . .
H63A H 0.530130 0.092438 0.746905 0.096 Uiso 1 1 calc R . . . .
H63B H 0.553582 0.041286 0.812319 0.096 Uiso 1 1 calc R . . . .
C64 C 0.6301(5) 0.0847(8) 0.7938(4) 0.129(6) Uani 1 1 d . U . . .
H64A H 0.642775 0.137594 0.781706 0.194 Uiso 1 1 calc GR . . . .
H64B H 0.631003 0.042529 0.763572 0.194 Uiso 1 1 calc GR . . . .
H64C H 0.661508 0.070171 0.837189 0.194 Uiso 1 1 calc GR . . . .
C65 C 0.5801(5) 0.1454(5) 0.8926(4) 0.073(2) Uani 1 1 d . U . . .
H65A H 0.617932 0.106741 0.905122 0.087 Uiso 1 1 calc R . . . .
H65B H 0.544472 0.119247 0.901930 0.087 Uiso 1 1 calc R . . . .
C66 C 0.6017(5) 0.2209(5) 0.9304(4) 0.079(3) Uani 1 1 d . U . . .
H66A H 0.640517 0.243459 0.925214 0.119 Uiso 1 1 calc GR . . . .
H66B H 0.613557 0.208652 0.975809 0.119 Uiso 1 1 calc GR . . . .
H66C H 0.565527 0.261072 0.915587 0.119 Uiso 1 1 calc GR . . . .
Li1 Li 0.4835(5) 0.2388(6) 0.7835(5) 0.029(2) Uani 1 1 d . . . . .
C67 C 0.4291(13) 0.284(2) 0.8802(13) 0.064(6) Uani 0.4 1 d . U P A -2
H67A H 0.463536 0.325154 0.883109 0.077 Uiso 0.4 1 calc R . P A -2
H67B H 0.386259 0.313404 0.868267 0.077 Uiso 0.4 1 calc R . P A -2
C68 C 0.4477(16) 0.242(2) 0.9437(11) 0.118(12) Uani 0.4 1 d . U P A -2
H68A H 0.480986 0.199880 0.948689 0.177 Uiso 0.4 1 calc GR . P A -2
H68B H 0.408094 0.216901 0.945491 0.177 Uiso 0.4 1 calc GR . P A -2
H68C H 0.466114 0.282379 0.978412 0.177 Uiso 0.4 1 calc GR . P A -2
C73 C 0.3608(9) 0.1895(12) 0.8066(10) 0.055(4) Uani 0.4 1 d . U P A -2
H73A H 0.334676 0.202251 0.760771 0.066 Uiso 0.4 1 calc R . P A -2
H73B H 0.339344 0.215915 0.832446 0.066 Uiso 0.4 1 calc R . P A -2
C74 C 0.3662(15) 0.1031(15) 0.8171(14) 0.077(8) Uani 0.4 1 d . U P A -2
H74A H 0.321903 0.078303 0.797777 0.116 Uiso 0.4 1 calc GR . P A -2
H74B H 0.385859 0.092041 0.863285 0.116 Uiso 0.4 1 calc GR . P A -2
H74C H 0.394480 0.079761 0.797457 0.116 Uiso 0.4 1 calc GR . P A -2
C69 C 0.3971(8) 0.1227(9) 0.8183(8) 0.053(4) Uani 0.6 1 d . . P A -1
H69A H 0.357874 0.114320 0.777507 0.064 Uiso 0.6 1 calc R . P A -1
H69B H 0.432416 0.083596 0.820623 0.064 Uiso 0.6 1 calc R . P A -1
C70 C 0.3795(8) 0.1136(8) 0.8742(8) 0.075(5) Uani 0.6 1 d . . P A -1
H70A H 0.395054 0.060278 0.895802 0.090 Uiso 0.6 1 calc R . P A -1
H70B H 0.330857 0.117706 0.860972 0.090 Uiso 0.6 1 calc R . P A -1
C71 C 0.4168(7) 0.1870(9) 0.9196(6) 0.060(4) Uani 0.6 1 d . . P A -1
H71A H 0.394848 0.203656 0.948049 0.072 Uiso 0.6 1 calc R . P A -1
H71B H 0.464126 0.174461 0.945631 0.072 Uiso 0.6 1 calc R . P A -1
C72 C 0.4083(9) 0.2492(9) 0.8693(9) 0.051(4) Uani 0.6 1 d . . P A -1
H72A H 0.361946 0.269485 0.850629 0.061 Uiso 0.6 1 calc R . P A -1
H72B H 0.438287 0.296321 0.887977 0.061 Uiso 0.6 1 calc R . P A -1


_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 Er1 3.1519(3) . ?
Pb1 C1 2.267(4) . ?
Pb1 C4 2.277(4) . ?
Er1 C1 2.654(4) . ?
Er1 C2 2.599(4) . ?
Er1 C3 2.584(4) . ?
Er1 C4 2.583(4) . ?
Er1 C29 2.634(4) . ?
Er1 C30 2.526(4) . ?
Er1 C31 2.520(5) . ?
Er1 C32 2.610(4) . ?
Er1 C33 2.568(4) . ?
Er1 C34 2.535(5) . ?
Er1 C35 2.534(4) . ?
Er1 C36 2.581(4) . ?
Si1 C1 1.845(5) . ?
Si1 C17 1.929(5) . ?
Si1 C21 1.883(5) . ?
Si1 C22 1.878(5) . ?
Si2 C4 1.839(5) . ?
Si2 C23 1.910(5) . ?
Si2 C27 1.888(5) . ?
Si2 C28 1.883(5) . ?
Si3 C29 1.892(4) . ?
Si3 C37 1.914(5) . ?
Si3 C40 1.904(5) . ?
Si3 C43 1.912(5) . ?
Si4 C32 1.898(4) . ?
Si4 C46 1.900(5) . ?
Si4 C49 1.904(5) . ?
Si4 C52 1.896(5) . ?
C1 C2 1.418(6) . ?
C2 C3 1.435(6) . ?
C2 C5 1.504(6) . ?
C3 C11 1.502(6) . ?
C3 C4 1.435(6) . ?
C11 C12 1.394(6) . ?
C11 C16 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(7) . ?
C16 H16 0.9500 . ?
C5 C6 1.397(6) . ?
C5 C10 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C10 H10 0.9500 . ?
C17 C18 1.527(7) . ?
C17 C19 1.549(7) . ?
C17 C20 1.528(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 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 1.544(7) . ?
C23 C25 1.530(7) . ?
C23 C26 1.538(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 1.432(6) . ?
C29 C36 1.433(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(6) . ?
C32 C33 1.421(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(6) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.535(7) . ?
C37 C39 1.509(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.523(7) . ?
C40 C42 1.536(7) . ?
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 H43 1.0000 . ?
C43 C44 1.536(7) . ?
C43 C45 1.533(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.525(8) . ?
C46 C48 1.542(7) . ?
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 H49 1.0000 . ?
C49 C50 1.542(8) . ?
C49 C51 1.515(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.541(7) . ?
C52 C54 1.541(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 C55 1.441(7) . ?
O1 C57 1.432(7) . ?
O1 Li1 1.981(10) . ?
O2 C59 1.458(7) . ?
O2 C61 1.431(7) . ?
O2 Li1 1.976(11) . ?
O3 C63 1.424(9) . ?
O3 C65 1.441(9) . ?
O3 Li1 1.948(10) . ?
O4 Li1 1.971(11) . ?
O4 C67 1.66(3) . ?
O4 C73 1.317(19) . ?
O4 C69 1.583(15) . ?
O4 C72 1.305(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.481(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.507(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.483(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.482(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.467(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.470(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.50(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.43(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.482(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.58(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.49(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 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 Pb1 Er1 55.81(11) . . ?
C1 Pb1 C4 77.18(16) . . ?
C4 Pb1 Er1 53.94(11) . . ?
C1 Er1 Pb1 44.97(9) . . ?
C2 Er1 Pb1 63.90(9) . . ?
C2 Er1 C1 31.30(13) . . ?
C2 Er1 C29 124.52(13) . . ?
C2 Er1 C32 151.58(14) . . ?
C3 Er1 Pb1 64.39(10) . . ?
C3 Er1 C1 56.27(14) . . ?
C3 Er1 C2 32.13(13) . . ?
C3 Er1 C29 110.49(13) . . ?
C3 Er1 C32 148.61(14) . . ?
C4 Er1 Pb1 45.46(9) . . ?
C4 Er1 C1 65.54(14) . . ?
C4 Er1 C2 56.92(14) . . ?
C4 Er1 C3 32.25(14) . . ?
C4 Er1 C29 117.98(14) . . ?
C4 Er1 C32 116.38(14) . . ?
C29 Er1 Pb1 157.37(10) . . ?
C29 Er1 C1 152.34(14) . . ?
C30 Er1 Pb1 127.75(10) . . ?
C30 Er1 C1 170.08(14) . . ?
C30 Er1 C2 144.31(14) . . ?
C30 Er1 C3 115.95(14) . . ?
C30 Er1 C4 104.57(14) . . ?
C30 Er1 C29 32.13(14) . . ?
C30 Er1 C32 61.99(14) . . ?
C30 Er1 C33 83.64(15) . . ?
C30 Er1 C34 93.12(14) . . ?
C30 Er1 C35 84.32(14) . . ?
C30 Er1 C36 61.40(14) . . ?
C31 Er1 Pb1 103.84(11) . . ?
C31 Er1 C1 146.03(14) . . ?
C31 Er1 C2 161.15(14) . . ?
C31 Er1 C3 130.79(15) . . ?
C31 Er1 C4 104.23(15) . . ?
C31 Er1 C29 61.60(14) . . ?
C31 Er1 C30 32.53(14) . . ?
C31 Er1 C32 32.26(14) . . ?
C31 Er1 C33 61.19(15) . . ?
C31 Er1 C34 84.18(14) . . ?
C31 Er1 C35 93.13(14) . . ?
C31 Er1 C36 83.65(14) . . ?
C32 Er1 Pb1 91.55(10) . . ?
C32 Er1 C1 120.64(14) . . ?
C32 Er1 C29 83.67(14) . . ?
C33 Er1 Pb1 96.06(10) . . ?
C33 Er1 C1 103.01(14) . . ?
C33 Er1 C2 131.39(14) . . ?
C33 Er1 C3 157.95(14) . . ?
C33 Er1 C4 137.09(14) . . ?
C33 Er1 C29 91.48(14) . . ?
C33 Er1 C32 31.85(14) . . ?
C33 Er1 C36 82.56(14) . . ?
C34 Er1 Pb1 113.70(10) . . ?
C34 Er1 C1 96.38(14) . . ?
C34 Er1 C2 113.47(14) . . ?
C34 Er1 C3 145.02(14) . . ?
C34 Er1 C4 158.56(14) . . ?
C34 Er1 C29 83.42(14) . . ?
C34 Er1 C32 61.60(14) . . ?
C34 Er1 C33 32.08(14) . . ?
C34 Er1 C36 60.94(14) . . ?
C35 Er1 Pb1 140.33(10) . . ?
C35 Er1 C1 105.29(14) . . ?
C35 Er1 C2 105.36(14) . . ?
C35 Er1 C3 127.36(14) . . ?
C35 Er1 C4 159.60(14) . . ?
C35 Er1 C29 61.30(14) . . ?
C35 Er1 C32 84.02(14) . . ?
C35 Er1 C33 61.20(15) . . ?
C35 Er1 C34 32.07(13) . . ?
C35 Er1 C36 31.88(14) . . ?
C36 Er1 Pb1 170.66(10) . . ?
C36 Er1 C1 126.25(14) . . ?
C36 Er1 C2 110.21(14) . . ?
C36 Er1 C3 114.98(14) . . ?
C36 Er1 C4 138.69(14) . . ?
C36 Er1 C29 31.87(14) . . ?
C36 Er1 C32 92.04(14) . . ?
C1 Si1 C17 113.3(2) . . ?
C1 Si1 C21 114.2(2) . . ?
C1 Si1 C22 110.7(2) . . ?
C21 Si1 C17 107.7(2) . . ?
C22 Si1 C17 103.5(2) . . ?
C22 Si1 C21 106.6(2) . . ?
C4 Si2 C23 112.4(2) . . ?
C4 Si2 C27 118.6(2) . . ?
C4 Si2 C28 109.4(2) . . ?
C27 Si2 C23 106.7(2) . . ?
C28 Si2 C23 106.6(2) . . ?
C28 Si2 C27 102.0(2) . . ?
C29 Si3 C37 111.1(2) . . ?
C29 Si3 C40 111.4(2) . . ?
C29 Si3 C43 104.4(2) . . ?
C40 Si3 C37 112.7(2) . . ?
C40 Si3 C43 106.1(2) . . ?
C43 Si3 C37 110.7(2) . . ?
C32 Si4 C46 113.5(2) . . ?
C32 Si4 C49 105.3(2) . . ?
C46 Si4 C49 107.7(2) . . ?
C52 Si4 C32 111.5(2) . . ?
C52 Si4 C46 112.4(2) . . ?
C52 Si4 C49 105.8(2) . . ?
Pb1 C1 Er1 79.23(13) . . ?
Si1 C1 Pb1 117.5(2) . . ?
Si1 C1 Er1 124.8(2) . . ?
C2 C1 Pb1 111.2(3) . . ?
C2 C1 Er1 72.2(2) . . ?
C2 C1 Si1 130.3(3) . . ?
C1 C2 Er1 76.5(3) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 C5 121.1(4) . . ?
C3 C2 Er1 73.3(2) . . ?
C3 C2 C5 118.9(4) . . ?
C5 C2 Er1 122.6(3) . . ?
C2 C3 Er1 74.5(2) . . ?
C2 C3 C11 120.4(4) . . ?
C2 C3 C4 118.8(4) . . ?
C11 C3 Er1 124.0(3) . . ?
C4 C3 Er1 73.8(2) . . ?
C4 C3 C11 120.9(4) . . ?
C12 C11 C3 121.1(4) . . ?
C16 C11 C3 121.7(4) . . ?
C16 C11 C12 116.9(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 121.4(5) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
Pb1 C4 Er1 80.60(13) . . ?
Si2 C4 Pb1 113.9(2) . . ?
Si2 C4 Er1 131.2(2) . . ?
C3 C4 Pb1 110.8(3) . . ?
C3 C4 Er1 73.9(2) . . ?
C3 C4 Si2 131.3(3) . . ?
C6 C5 C2 120.5(4) . . ?
C10 C5 C2 122.3(4) . . ?
C10 C5 C6 117.2(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 121.5(4) . . ?
C5 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C18 C17 Si1 111.6(3) . . ?
C18 C17 C19 108.5(4) . . ?
C18 C17 C20 108.7(4) . . ?
C19 C17 Si1 109.4(3) . . ?
C20 C17 Si1 111.0(3) . . ?
C20 C17 C19 107.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si2 110.6(4) . . ?
C25 C23 Si2 109.5(4) . . ?
C25 C23 C24 108.4(5) . . ?
C25 C23 C26 108.2(5) . . ?
C26 C23 Si2 111.1(4) . . ?
C26 C23 C24 109.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 Er1 156.5(2) . . ?
C30 C29 Er1 69.7(2) . . ?
C30 C29 Si3 112.4(3) . . ?
C30 C29 C36 131.1(4) . . ?
C36 C29 Er1 72.0(2) . . ?
C36 C29 Si3 114.9(3) . . ?
Er1 C30 H30 131.2 . . ?
C29 C30 Er1 78.1(2) . . ?
C29 C30 H30 111.8 . . ?
C31 C30 Er1 73.5(3) . . ?
C31 C30 C29 136.4(4) . . ?
C31 C30 H30 111.8 . . ?
Er1 C31 H31 132.8 . . ?
C30 C31 Er1 73.9(3) . . ?
C30 C31 H31 111.4 . . ?
C30 C31 C32 137.2(4) . . ?
C32 C31 Er1 77.3(3) . . ?
C32 C31 H31 111.4 . . ?
Si4 C32 Er1 153.6(2) . . ?
C31 C32 Er1 70.4(3) . . ?
C31 C32 Si4 113.4(3) . . ?
C33 C32 Er1 72.4(3) . . ?
C33 C32 Si4 114.4(3) . . ?
C33 C32 C31 130.7(4) . . ?
Er1 C33 H33 138.1 . . ?
C32 C33 Er1 75.7(3) . . ?
C32 C33 H33 111.5 . . ?
C34 C33 Er1 72.7(3) . . ?
C34 C33 C32 137.1(4) . . ?
C34 C33 H33 111.5 . . ?
Er1 C34 H34 134.1 . . ?
C33 C34 Er1 75.2(3) . . ?
C33 C34 H34 112.5 . . ?
C35 C34 Er1 73.9(3) . . ?
C35 C34 C33 135.1(4) . . ?
C35 C34 H34 112.5 . . ?
Er1 C35 H35 133.0 . . ?
C34 C35 Er1 74.0(3) . . ?
C34 C35 H35 112.4 . . ?
C34 C35 C36 135.2(4) . . ?
C36 C35 Er1 75.9(3) . . ?
C36 C35 H35 112.4 . . ?
Er1 C36 H36 137.4 . . ?
C29 C36 Er1 76.1(2) . . ?
C29 C36 H36 111.7 . . ?
C35 C36 Er1 72.2(2) . . ?
C35 C36 C29 136.5(4) . . ?
C35 C36 H36 111.7 . . ?
Si3 C37 H37 106.4 . . ?
C38 C37 Si3 115.7(4) . . ?
C38 C37 H37 106.4 . . ?
C39 C37 Si3 113.5(4) . . ?
C39 C37 H37 106.4 . . ?
C39 C37 C38 107.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40 104.7 . . ?
C41 C40 Si3 116.2(3) . . ?
C41 C40 H40 104.7 . . ?
C41 C40 C42 110.2(4) . . ?
C42 C40 Si3 115.0(3) . . ?
C42 C40 H40 104.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43 107.9 . . ?
C44 C43 Si3 112.1(3) . . ?
C44 C43 H43 107.9 . . ?
C45 C43 Si3 113.1(3) . . ?
C45 C43 H43 107.9 . . ?
C45 C43 C44 107.8(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46 106.2 . . ?
C47 C46 Si4 113.4(4) . . ?
C47 C46 H46 106.2 . . ?
C47 C46 C48 110.3(5) . . ?
C48 C46 Si4 113.9(4) . . ?
C48 C46 H46 106.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49 107.4 . . ?
C50 C49 Si4 112.5(4) . . ?
C50 C49 H49 107.4 . . ?
C51 C49 Si4 112.4(4) . . ?
C51 C49 H49 107.4 . . ?
C51 C49 C50 109.6(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52 105.9 . . ?
C53 C52 Si4 116.9(4) . . ?
C53 C52 H52 105.9 . . ?
C54 C52 Si4 111.8(4) . . ?
C54 C52 H52 105.9 . . ?
C54 C52 C53 109.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O1 Li1 129.0(4) . . ?
C57 O1 C55 113.4(5) . . ?
C57 O1 Li1 111.9(5) . . ?
C59 O2 Li1 123.3(4) . . ?
C61 O2 C59 111.1(4) . . ?
C61 O2 Li1 125.6(5) . . ?
C63 O3 C65 109.8(6) . . ?
C63 O3 Li1 121.0(5) . . ?
C65 O3 Li1 120.9(5) . . ?
C67 O4 Li1 110.9(10) . . ?
C73 O4 Li1 136.5(10) . . ?
C73 O4 C67 102.3(12) . . ?
C69 O4 Li1 115.5(6) . . ?
C72 O4 Li1 135.0(8) . . ?
C72 O4 C69 107.5(9) . . ?
O1 C55 H55A 109.5 . . ?
O1 C55 H55B 109.5 . . ?
O1 C55 C56 110.5(5) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 H57A 109.0 . . ?
O1 C57 H57B 109.0 . . ?
O1 C57 C58 113.0(5) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 H59A 109.2 . . ?
O2 C59 H59B 109.2 . . ?
O2 C59 C60 112.3(6) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C61 H61A 108.6 . . ?
O2 C61 H61B 108.6 . . ?
O2 C61 C62 114.7(5) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3 C63 H63A 109.4 . . ?
O3 C63 H63B 109.4 . . ?
O3 C63 C64 111.1(8) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 C65 H65A 109.3 . . ?
O3 C65 H65B 109.3 . . ?
O3 C65 C66 111.5(7) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O2 Li1 O1 100.0(4) . . ?
O3 Li1 O1 122.4(5) . . ?
O3 Li1 O2 113.3(5) . . ?
O3 Li1 O4 102.5(5) . . ?
O4 Li1 O1 107.8(5) . . ?
O4 Li1 O2 110.7(5) . . ?
O4 C67 H67A 110.0 . . ?
O4 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 O4 109(2) . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
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 . . ?
O4 C73 H73A 110.9 . . ?
O4 C73 H73B 110.9 . . ?
O4 C73 C74 104.1(18) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C69 H69A 111.3 . . ?
O4 C69 H69B 111.3 . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 O4 102.6(11) . . ?
C70 C69 H69A 111.3 . . ?
C70 C69 H69B 111.3 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
C69 C70 C71 103.9(11) . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
C70 C71 H71A 112.1 . . ?
C70 C71 H71B 112.1 . . ?
H71A C71 H71B 109.8 . . ?
C72 C71 C70 98.2(11) . . ?
C72 C71 H71A 112.1 . . ?
C72 C71 H71B 112.1 . . ?
O4 C72 C71 107.6(12) . . ?
O4 C72 H72A 110.2 . . ?
O4 C72 H72B 110.2 . . ?
C71 C72 H72A 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?

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 Er1 70.4(2) . . . . ?
Pb1 C1 C2 C3 9.1(5) . . . . ?
Pb1 C1 C2 C5 -169.5(3) . . . . ?
Er1 C1 C2 C3 -61.3(4) . . . . ?
Er1 C1 C2 C5 120.1(4) . . . . ?
Er1 C2 C3 C11 120.6(4) . . . . ?
Er1 C2 C3 C4 -61.2(4) . . . . ?
Er1 C2 C5 C6 171.2(3) . . . . ?
Er1 C2 C5 C10 -9.6(6) . . . . ?
Er1 C3 C11 C12 153.2(4) . . . . ?
Er1 C3 C11 C16 -32.0(6) . . . . ?
Er1 C3 C4 Pb1 -73.1(2) . . . . ?
Er1 C3 C4 Si2 131.3(4) . . . . ?
Er1 C29 C30 C31 50.2(5) . . . . ?
Er1 C29 C36 C35 -44.1(5) . . . . ?
Er1 C30 C31 C32 49.7(6) . . . . ?
Er1 C31 C32 Si4 -151.9(3) . . . . ?
Er1 C31 C32 C33 43.2(5) . . . . ?
Er1 C32 C33 C34 43.5(5) . . . . ?
Er1 C33 C34 C35 48.0(5) . . . . ?
Er1 C34 C35 C36 49.5(5) . . . . ?
Er1 C35 C36 C29 45.2(6) . . . . ?
Si1 C1 C2 Er1 -121.0(4) . . . . ?
Si1 C1 C2 C3 177.7(3) . . . . ?
Si1 C1 C2 C5 -0.9(7) . . . . ?
Si3 C29 C30 Er1 154.8(3) . . . . ?
Si3 C29 C30 C31 -155.0(5) . . . . ?
Si3 C29 C36 Er1 -155.8(3) . . . . ?
Si3 C29 C36 C35 160.1(5) . . . . ?
Si4 C32 C33 Er1 152.6(3) . . . . ?
Si4 C32 C33 C34 -163.9(5) . . . . ?
C1 C2 C3 Er1 62.9(4) . . . . ?
C1 C2 C3 C11 -176.4(4) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C5 C6 77.7(6) . . . . ?
C1 C2 C5 C10 -103.1(5) . . . . ?
C2 C3 C11 C12 61.9(6) . . . . ?
C2 C3 C11 C16 -123.2(5) . . . . ?
C2 C3 C4 Pb1 -11.5(5) . . . . ?
C2 C3 C4 Er1 61.6(4) . . . . ?
C2 C3 C4 Si2 -167.1(3) . . . . ?
C2 C5 C6 C7 -179.9(4) . . . . ?
C2 C5 C10 C9 179.2(4) . . . . ?
C3 C2 C5 C6 -100.8(5) . . . . ?
C3 C2 C5 C10 78.4(6) . . . . ?
C3 C11 C12 C13 171.9(4) . . . . ?
C3 C11 C16 C15 -171.9(4) . . . . ?
C11 C3 C4 Pb1 166.7(3) . . . . ?
C11 C3 C4 Er1 -120.3(4) . . . . ?
C11 C3 C4 Si2 11.0(6) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C12 C11 C16 C15 3.2(7) . . . . ?
C12 C13 C14 C15 2.8(8) . . . . ?
C13 C14 C15 C16 -2.8(8) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C16 C11 C12 C13 -3.1(7) . . . . ?
C4 C3 C11 C12 -116.2(5) . . . . ?
C4 C3 C11 C16 58.6(6) . . . . ?
C5 C2 C3 Er1 -118.5(4) . . . . ?
C5 C2 C3 C11 2.1(6) . . . . ?
C5 C2 C3 C4 -179.7(4) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C6 C5 C10 C9 -1.6(7) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C9 C10 C5 1.3(8) . . . . ?
C10 C5 C6 C7 0.8(7) . . . . ?
C17 Si1 C1 Pb1 69.2(3) . . . . ?
C17 Si1 C1 Er1 165.3(2) . . . . ?
C17 Si1 C1 C2 -98.8(4) . . . . ?
C21 Si1 C1 Pb1 -166.9(2) . . . . ?
C21 Si1 C1 Er1 -70.8(3) . . . . ?
C21 Si1 C1 C2 25.1(5) . . . . ?
C22 Si1 C1 Pb1 -46.6(3) . . . . ?
C22 Si1 C1 Er1 49.5(3) . . . . ?
C22 Si1 C1 C2 145.4(4) . . . . ?
C23 Si2 C4 Pb1 -83.2(3) . . . . ?
C23 Si2 C4 Er1 178.2(3) . . . . ?
C23 Si2 C4 C3 71.9(5) . . . . ?
C27 Si2 C4 Pb1 151.4(2) . . . . ?
C27 Si2 C4 Er1 52.7(4) . . . . ?
C27 Si2 C4 C3 -53.5(5) . . . . ?
C28 Si2 C4 Pb1 35.1(3) . . . . ?
C28 Si2 C4 Er1 -63.6(3) . . . . ?
C28 Si2 C4 C3 -169.8(4) . . . . ?
C29 C30 C31 Er1 -51.6(5) . . . . ?
C29 C30 C31 C32 -1.9(10) . . . . ?
C30 C29 C36 Er1 40.0(5) . . . . ?
C30 C29 C36 C35 -4.1(9) . . . . ?
C30 C31 C32 Er1 -48.7(6) . . . . ?
C30 C31 C32 Si4 159.4(5) . . . . ?
C30 C31 C32 C33 -5.5(10) . . . . ?
C31 C32 C33 Er1 -42.5(5) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C32 Si4 C52 C53 -62.9(4) . . . . ?
C32 Si4 C52 C54 169.5(4) . . . . ?
C32 C33 C34 Er1 -44.3(6) . . . . ?
C32 C33 C34 C35 3.6(10) . . . . ?
C33 C34 C35 Er1 -48.4(5) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C34 C35 C36 Er1 -48.9(5) . . . . ?
C34 C35 C36 C29 -3.7(10) . . . . ?
C36 C29 C30 Er1 -40.7(5) . . . . ?
C36 C29 C30 C31 9.5(9) . . . . ?
C37 Si3 C29 Er1 52.1(6) . . . . ?
C37 Si3 C29 C30 -38.5(4) . . . . ?
C37 Si3 C29 C36 154.3(3) . . . . ?
C40 Si3 C29 Er1 -74.5(6) . . . . ?
C40 Si3 C29 C30 -165.1(3) . . . . ?
C40 Si3 C29 C36 27.8(4) . . . . ?
C43 Si3 C29 Er1 171.5(6) . . . . ?
C43 Si3 C29 C30 80.9(4) . . . . ?
C43 Si3 C29 C36 -86.3(4) . . . . ?
C46 Si4 C32 Er1 -52.9(6) . . . . ?
C46 Si4 C32 C31 39.9(4) . . . . ?
C46 Si4 C32 C33 -152.6(4) . . . . ?
C46 Si4 C52 C53 65.8(4) . . . . ?
C46 Si4 C52 C54 -61.8(5) . . . . ?
C49 Si4 C32 Er1 -170.5(5) . . . . ?
C49 Si4 C32 C31 -77.7(4) . . . . ?
C49 Si4 C32 C33 89.8(4) . . . . ?
C49 Si4 C52 C53 -176.9(4) . . . . ?
C49 Si4 C52 C54 55.5(4) . . . . ?
C52 Si4 C32 Er1 75.2(6) . . . . ?
C52 Si4 C32 C31 168.0(3) . . . . ?
C52 Si4 C32 C33 -24.5(4) . . . . ?
O4 C69 C70 C71 -17.6(14) . . . . ?
C55 O1 C57 C58 -74.5(8) . . . . ?
C57 O1 C55 C56 -173.7(5) . . . . ?
C59 O2 C61 C62 -77.5(7) . . . . ?
C61 O2 C59 C60 -83.7(7) . . . . ?
C63 O3 C65 C66 154.8(8) . . . . ?
C65 O3 C63 C64 -83.9(9) . . . . ?
Li1 O1 C55 C56 -22.8(8) . . . . ?
Li1 O1 C57 C58 129.6(7) . . . . ?
Li1 O2 C59 C60 96.4(7) . . . . ?
Li1 O2 C61 C62 102.4(7) . . . . ?
Li1 O3 C63 C64 127.6(7) . . . . ?
Li1 O3 C65 C66 -56.7(10) . . . . ?
Li1 O4 C67 C68 -122.2(19) . . . . ?
Li1 O4 C73 C74 96.8(18) . . . . ?
Li1 O4 C69 C70 156.2(10) . . . . ?
Li1 O4 C72 C71 -126.4(11) . . . . ?
C67 O4 C73 C74 -123.7(19) . . . . ?
C73 O4 C67 C68 86(2) . . . . ?
C69 O4 C72 C71 36.3(15) . . . . ?
C69 C70 C71 C72 36.5(14) . . . . ?
C70 C71 C72 O4 -45.7(14) . . . . ?
C72 O4 C69 C70 -10.3(16) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT972_lmm150              
;
PROBLEM: Check Calcd Resid. Dens. 0.80A From Pb1 -2.85 eA-3
RESPONSE: truncation error
;
####################################################################### 
# 
# 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_xf221a
_database_code_depnum_ccdc_archive 'CCDC 2067573'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H96 Ce Li O Pb Si4'
_chemical_formula_sum            'C58 H96 Ce Li O Pb Si4'
_chemical_formula_weight         1275.95
_chemical_absolute_configuration unk
_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'
Ce Ce -0.6177 8.1078 '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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4211(2)
_cell_length_b                   13.6559(2)
_cell_length_c                   16.7671(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.5760(10)
_cell_angle_gamma                90
_cell_volume                     3046.20(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70004
_cell_measurement_temperature    150
_cell_measurement_theta_max      64.36
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  0.0877
_exptl_absorpt_correction_T_min  0.0106
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1302
_exptl_crystal_size_max          0.871
_exptl_crystal_size_mid          0.549
_exptl_crystal_size_min          0.324
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36517
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         64.042
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
 2149 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_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   ?
_reflns_Friedel_coverage         0.363
_reflns_Friedel_fraction_full    0.461
_reflns_Friedel_fraction_max     0.388
_reflns_number_gt                10291
_reflns_number_total             10731
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 2699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10731
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+6.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0795
_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
 C52B, C53B, C54B, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C52B \\sim C53B \\sim C54B \\sim C52A \\sim C53A \\sim C54A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C54B \\sim C52B \\sim C54A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C54B \\sim C52B \\sim C53B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: C52B(0.5) H52B(0.5) C53B(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
 C54B(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C52A(0.5) H52A(0.5) C53A(0.5)
 H53D(0.5) H53E(0.5) H53F(0.5) C54A(0.5) H54D(0.5) H54E(0.5) H54F(0.5)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52B(H52B), C52A(H52A)
5.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C),
 C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F)
;
_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 0.59292(2) 0.45871(2) 0.33271(2) 0.03269(7) Uani 1 1 d . . . . .
Ce1 Ce 0.74550(3) 0.61759(3) 0.25714(2) 0.02940(8) Uani 1 1 d . . . . .
Si1 Si 0.46515(14) 0.51391(17) 0.13952(11) 0.0351(4) Uani 1 1 d . . . . .
Si2 Si 0.84093(15) 0.38278(17) 0.39896(11) 0.0365(4) Uani 1 1 d . . . . .
Si3 Si 0.65604(14) 0.76516(17) 0.47024(11) 0.0351(4) Uani 1 1 d . . . . .
Si4 Si 1.01122(14) 0.79062(18) 0.20262(10) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.6242(5) 0.1857(5) 0.1964(4) 0.0485(14) Uani 1 1 d . . . . .
C1 C 0.5886(4) 0.4760(5) 0.1963(3) 0.0286(14) Uani 1 1 d . . . . .
C2 C 0.6793(4) 0.4512(6) 0.1670(3) 0.0284(12) Uani 1 1 d . . . . .
C5 C 0.6896(4) 0.4583(7) 0.0785(3) 0.0327(13) Uani 1 1 d . . . . .
C6 C 0.6562(5) 0.3832(7) 0.0260(4) 0.0412(17) Uani 1 1 d . . . . .
H6 H 0.631136 0.324571 0.046371 0.049 Uiso 1 1 calc R . . . .
C7 C 0.6590(6) 0.3929(8) -0.0566(4) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.634487 0.341255 -0.091762 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6967(7) 0.4758(9) -0.0875(4) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.697151 0.482174 -0.143885 0.070 Uiso 1 1 calc R . . . .
C9 C 0.7339(9) 0.5498(8) -0.0363(5) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.762494 0.606596 -0.056786 0.076 Uiso 1 1 calc R . . . .
C10 C 0.7292(7) 0.5406(7) 0.0458(5) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.754045 0.592488 0.080624 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7654(5) 0.4239(5) 0.2246(4) 0.0295(13) Uani 1 1 d . . . . .
C4 C 0.7523(4) 0.4213(5) 0.3080(3) 0.0282(13) Uani 1 1 d . . . . .
C11 C 0.8641(5) 0.4013(6) 0.1956(4) 0.0359(16) Uani 1 1 d . . . . .
C12 C 0.8735(6) 0.3227(7) 0.1440(5) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.815029 0.287863 0.121845 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9662(6) 0.2944(9) 0.1244(5) 0.060(3) Uani 1 1 d . . . . .
H13 H 0.970793 0.240048 0.089672 0.072 Uiso 1 1 calc R . . . .
C14 C 1.0512(7) 0.3440(10) 0.1545(7) 0.071(3) Uani 1 1 d . . . . .
H14 H 1.114448 0.325071 0.139848 0.085 Uiso 1 1 calc R . . . .
C15 C 1.0452(6) 0.4219(9) 0.2063(7) 0.070(3) Uani 1 1 d . . . . .
H15 H 1.104260 0.455860 0.228262 0.085 Uiso 1 1 calc R . . . .
C16 C 0.9512(5) 0.4504(9) 0.2264(5) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.947070 0.504286 0.261620 0.064 Uiso 1 1 calc R . . . .
C17 C 0.3753(5) 0.4067(6) 0.1105(4) 0.0387(17) Uani 1 1 d . . . . .
C18 C 0.4214(7) 0.3263(8) 0.0630(5) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.441065 0.354232 0.013527 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.371842 0.274271 0.049255 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.480763 0.299119 0.095837 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.2803(5) 0.4442(10) 0.0578(5) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.249122 0.495985 0.086544 0.092 Uiso 1 1 calc GR . . . .
H19B H 0.232703 0.390083 0.046073 0.092 Uiso 1 1 calc GR . . . .
H19C H 0.298706 0.470407 0.007350 0.092 Uiso 1 1 calc GR . . . .
C20 C 0.3440(6) 0.3587(7) 0.1865(5) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.404251 0.341213 0.223301 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.304721 0.299516 0.171328 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.303199 0.404783 0.213095 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.4760(6) 0.5891(7) 0.0467(5) 0.0476(19) Uani 1 1 d . . . . .
H21A H 0.523764 0.642659 0.060348 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.410023 0.616151 0.026009 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.499848 0.547415 0.005553 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.3996(5) 0.5941(7) 0.2066(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.393228 0.559304 0.256814 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.332635 0.610978 0.179518 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.438721 0.654175 0.218761 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.8909(7) 0.2523(7) 0.3977(5) 0.051(2) Uani 1 1 d . . . . .
C24 C 0.9354(8) 0.2244(8) 0.4832(5) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.989941 0.269704 0.502392 0.099 Uiso 1 1 calc GR . . . .
H24B H 0.961904 0.157457 0.483390 0.099 Uiso 1 1 calc GR . . . .
H24C H 0.883014 0.227956 0.518593 0.099 Uiso 1 1 calc GR . . . .
C25 C 0.9749(9) 0.2407(9) 0.3442(6) 0.078(4) Uani 1 1 d . . . . .
H25A H 0.946905 0.249582 0.287679 0.117 Uiso 1 1 calc GR . . . .
H25B H 1.004308 0.175078 0.351645 0.117 Uiso 1 1 calc GR . . . .
H25C H 1.027134 0.289965 0.359199 0.117 Uiso 1 1 calc GR . . . .
C26 C 0.8061(11) 0.1827(8) 0.3684(8) 0.085(4) Uani 1 1 d . . . . .
H26A H 0.751955 0.189892 0.401820 0.127 Uiso 1 1 calc GR . . . .
H26B H 0.831152 0.115176 0.371993 0.127 Uiso 1 1 calc GR . . . .
H26C H 0.780359 0.197845 0.312298 0.127 Uiso 1 1 calc GR . . . .
C27 C 0.9512(6) 0.4680(9) 0.4276(5) 0.0520(19) Uani 1 1 d . . . . .
H27A H 1.003550 0.454586 0.393443 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.978363 0.457517 0.484083 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.928772 0.536078 0.419964 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.7673(6) 0.3871(8) 0.4869(4) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.731755 0.449803 0.486909 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.813243 0.380331 0.537074 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.718401 0.333396 0.482506 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.7020(5) 0.7508(6) 0.3678(4) 0.0339(15) Uani 1 1 d . . . . .
C30 C 0.8085(5) 0.7465(6) 0.3730(4) 0.0355(17) Uani 1 1 d . . . . .
H30 H 0.838851 0.737846 0.426967 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8817(5) 0.7516(6) 0.3194(4) 0.0334(15) Uani 1 1 d . . . . .
H31 H 0.947750 0.746084 0.347458 0.040 Uiso 1 1 calc R . . . .
C32 C 0.8835(5) 0.7626(6) 0.2350(4) 0.0327(14) Uani 1 1 d . . . . .
C33 C 0.8039(5) 0.7689(6) 0.1705(4) 0.0333(15) Uani 1 1 d . . . . .
H33 H 0.828357 0.772135 0.119939 0.040 Uiso 1 1 calc R . . . .
C34 C 0.6982(6) 0.7714(6) 0.1618(4) 0.0359(16) Uani 1 1 d . . . . .
H34 H 0.669316 0.776981 0.107160 0.043 Uiso 1 1 calc R . . . .
C35 C 0.6241(5) 0.7677(6) 0.2152(4) 0.0371(16) Uani 1 1 d . . . . .
H35 H 0.557489 0.771076 0.187957 0.045 Uiso 1 1 calc R . . . .
C36 C 0.6271(5) 0.7601(6) 0.2998(4) 0.0353(15) Uani 1 1 d . . . . .
H36 H 0.561507 0.761635 0.315291 0.042 Uiso 1 1 calc R . . . .
C37 C 0.5167(5) 0.7938(7) 0.4634(4) 0.0422(17) Uani 1 1 d . . . . .
H37 H 0.504649 0.802654 0.520577 0.051 Uiso 1 1 calc R . . . .
C38 C 0.4829(6) 0.8916(7) 0.4222(5) 0.051(2) Uani 1 1 d . . . . .
H38A H 0.521242 0.945570 0.449888 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.411073 0.901563 0.424704 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.494954 0.889751 0.365825 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.4471(6) 0.7097(7) 0.4322(5) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.445160 0.704294 0.373783 0.072 Uiso 1 1 calc GR . . . .
H39B H 0.379203 0.722637 0.445230 0.072 Uiso 1 1 calc GR . . . .
H39C H 0.472205 0.648386 0.457729 0.072 Uiso 1 1 calc GR . . . .
C40 C 0.7347(6) 0.8692(7) 0.5207(4) 0.0416(17) Uani 1 1 d . . . . .
H40 H 0.803964 0.841880 0.534494 0.050 Uiso 1 1 calc R . . . .
C41 C 0.7463(6) 0.9580(8) 0.4673(5) 0.0540(19) Uani 1 1 d . . . . .
H41A H 0.768340 0.936341 0.416743 0.081 Uiso 1 1 calc GR . . . .
H41B H 0.796394 1.002769 0.495117 0.081 Uiso 1 1 calc GR . . . .
H41C H 0.681613 0.991840 0.455873 0.081 Uiso 1 1 calc GR . . . .
C42 C 0.7028(8) 0.9027(8) 0.6003(5) 0.064(3) Uani 1 1 d . . . . .
H42A H 0.632884 0.925097 0.591377 0.096 Uiso 1 1 calc GR . . . .
H42B H 0.746263 0.956514 0.622368 0.096 Uiso 1 1 calc GR . . . .
H42C H 0.708841 0.847877 0.638406 0.096 Uiso 1 1 calc GR . . . .
C43 C 0.6768(6) 0.6515(7) 0.5361(4) 0.0430(18) Uani 1 1 d . . . . .
H43 H 0.654055 0.594572 0.500782 0.052 Uiso 1 1 calc R . . . .
C44 C 0.7858(6) 0.6317(8) 0.5687(5) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.825662 0.626920 0.523853 0.084 Uiso 1 1 calc GR . . . .
H44B H 0.790642 0.570123 0.598883 0.084 Uiso 1 1 calc GR . . . .
H44C H 0.811650 0.685444 0.604315 0.084 Uiso 1 1 calc GR . . . .
C45 C 0.6134(7) 0.6491(8) 0.6069(5) 0.058(2) Uani 1 1 d . . . . .
H45A H 0.631992 0.704519 0.642832 0.088 Uiso 1 1 calc GR . . . .
H45B H 0.626092 0.587663 0.636737 0.088 Uiso 1 1 calc GR . . . .
H45C H 0.541847 0.653435 0.585750 0.088 Uiso 1 1 calc GR . . . .
C46 C 1.1165(5) 0.7735(7) 0.2893(4) 0.0411(17) Uani 1 1 d . . . . .
H46 H 1.090504 0.801217 0.337829 0.049 Uiso 1 1 calc R . . . .
C47 C 1.2130(6) 0.8300(8) 0.2812(5) 0.056(2) Uani 1 1 d . . . . .
H47A H 1.243654 0.803850 0.235769 0.085 Uiso 1 1 calc GR . . . .
H47B H 1.260011 0.822952 0.330765 0.085 Uiso 1 1 calc GR . . . .
H47C H 1.197049 0.899445 0.271845 0.085 Uiso 1 1 calc GR . . . .
C48 C 1.1414(6) 0.6661(8) 0.3095(6) 0.061(3) Uani 1 1 d . . . . .
H48A H 1.080035 0.631584 0.319167 0.091 Uiso 1 1 calc GR . . . .
H48B H 1.190889 0.662645 0.357942 0.091 Uiso 1 1 calc GR . . . .
H48C H 1.169060 0.635354 0.264448 0.091 Uiso 1 1 calc GR . . . .
C49 C 1.0106(6) 0.9253(8) 0.1759(5) 0.054(2) Uani 1 1 d . . . . .
H49 H 1.080346 0.942051 0.165846 0.065 Uiso 1 1 calc R . . . .
C50 C 0.9403(8) 0.9541(12) 0.0996(7) 0.092(4) Uani 1 1 d . . . . .
H50A H 0.956730 0.915039 0.054090 0.138 Uiso 1 1 calc GR . . . .
H50B H 0.948897 1.023750 0.088360 0.138 Uiso 1 1 calc GR . . . .
H50C H 0.870405 0.941727 0.107795 0.138 Uiso 1 1 calc GR . . . .
C51 C 0.9886(9) 0.9876(8) 0.2465(7) 0.077(3) Uani 1 1 d . . . . .
H51A H 0.919678 0.975464 0.257265 0.116 Uiso 1 1 calc GR . . . .
H51B H 0.996268 1.057003 0.233623 0.116 Uiso 1 1 calc GR . . . .
H51C H 1.035764 0.970676 0.294221 0.116 Uiso 1 1 calc GR . . . .
C55 C 0.6892(8) 0.1164(8) 0.1647(6) 0.059(2) Uani 1 1 d . . . . .
H55A H 0.759725 0.126553 0.188998 0.071 Uiso 1 1 calc R . . . .
H55B H 0.685162 0.123427 0.105628 0.071 Uiso 1 1 calc R . . . .
C56 C 0.6538(15) 0.0193(9) 0.1856(12) 0.127(7) Uani 1 1 d . . . . .
H56A H 0.635728 -0.020052 0.136272 0.152 Uiso 1 1 calc R . . . .
H56B H 0.707571 -0.015462 0.220724 0.152 Uiso 1 1 calc R . . . .
C57 C 0.5704(11) 0.0315(10) 0.2254(12) 0.111(6) Uani 1 1 d . . . . .
H57A H 0.585884 0.008430 0.281666 0.133 Uiso 1 1 calc R . . . .
H57B H 0.513578 -0.007642 0.198576 0.133 Uiso 1 1 calc R . . . .
C58 C 0.5437(9) 0.1321(9) 0.2245(10) 0.094(4) Uani 1 1 d . . . . .
H58A H 0.534077 0.153990 0.279294 0.113 Uiso 1 1 calc R . . . .
H58B H 0.480187 0.142857 0.188296 0.113 Uiso 1 1 calc R . . . .
Li1 Li 0.6486(10) 0.3167(9) 0.2290(7) 0.036(3) Uani 1 1 d . . . . .
C52B C 1.0301(14) 0.7344(16) 0.1003(10) 0.039(4) Uani 0.5 1 d . U P A 1
H52B H 0.978198 0.763666 0.058850 0.047 Uiso 0.5 1 calc R . P A 1
C53B C 1.0140(14) 0.6250(17) 0.0989(11) 0.051(4) Uani 0.5 1 d . U P A 1
H53A H 1.070791 0.592987 0.131417 0.077 Uiso 0.5 1 calc GR . P A 1
H53B H 1.008889 0.601323 0.043330 0.077 Uiso 0.5 1 calc GR . P A 1
H53C H 0.951755 0.609651 0.121018 0.077 Uiso 0.5 1 calc GR . P A 1
C54B C 1.135(2) 0.763(2) 0.077(2) 0.055(7) Uani 0.5 1 d . U P A 1
H54A H 1.139620 0.834086 0.072624 0.082 Uiso 0.5 1 calc GR . P A 1
H54B H 1.143994 0.732462 0.025680 0.082 Uiso 0.5 1 calc GR . P A 1
H54C H 1.187796 0.739437 0.119013 0.082 Uiso 0.5 1 calc GR . P A 1
C52A C 1.043(2) 0.6980(19) 0.1247(12) 0.055(6) Uani 0.5 1 d . U P A 2
H52A H 1.068341 0.639343 0.156971 0.066 Uiso 0.5 1 calc R . P A 2
C53A C 1.133(2) 0.7320(18) 0.0855(19) 0.042(6) Uani 0.5 1 d . U P A 2
H53D H 1.119425 0.796834 0.061551 0.064 Uiso 0.5 1 calc GR . P A 2
H53E H 1.145720 0.685406 0.043385 0.064 Uiso 0.5 1 calc GR . P A 2
H53F H 1.192716 0.735513 0.126151 0.064 Uiso 0.5 1 calc GR . P A 2
C54A C 0.9641(15) 0.6595(18) 0.0638(13) 0.062(6) Uani 0.5 1 d . U P A 2
H54D H 0.913935 0.624643 0.090549 0.093 Uiso 0.5 1 calc GR . P A 2
H54E H 0.993756 0.614397 0.028059 0.093 Uiso 0.5 1 calc GR . P A 2
H54F H 0.931644 0.713895 0.032183 0.093 Uiso 0.5 1 calc GR . P A 2


_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 Ce1 3.3452(4) . ?
Pb1 C1 2.292(6) . ?
Pb1 C4 2.289(6) . ?
Pb1 Li1 2.773(12) . ?
Ce1 C1 2.941(6) . ?
Ce1 C2 2.808(7) . ?
Ce1 C3 2.721(7) . ?
Ce1 C4 2.811(7) . ?
Ce1 C29 2.716(7) . ?
Ce1 C30 2.674(7) . ?
Ce1 C31 2.697(7) . ?
Ce1 C32 2.771(7) . ?
Ce1 C33 2.700(7) . ?
Ce1 C34 2.665(8) . ?
Ce1 C35 2.655(8) . ?
Ce1 C36 2.669(7) . ?
Si1 C1 1.872(6) . ?
Si1 C17 1.918(8) . ?
Si1 C21 1.886(8) . ?
Si1 C22 1.871(8) . ?
Si2 C4 1.881(6) . ?
Si2 C23 1.905(10) . ?
Si2 C27 1.894(10) . ?
Si2 C28 1.881(8) . ?
Si3 C29 1.910(7) . ?
Si3 C37 1.899(7) . ?
Si3 C40 1.901(9) . ?
Si3 C43 1.904(9) . ?
Si4 C32 1.903(7) . ?
Si4 C46 1.903(8) . ?
Si4 C49 1.893(10) . ?
Si4 C52B 1.926(18) . ?
Si4 C52A 1.91(2) . ?
O1 C55 1.435(11) . ?
O1 C58 1.435(12) . ?
O1 Li1 1.887(14) . ?
C1 C2 1.414(8) . ?
C1 Li1 2.358(15) . ?
C2 C5 1.512(8) . ?
C2 C3 1.452(8) . ?
C2 Li1 2.175(15) . ?
C5 C6 1.387(11) . ?
C5 C10 1.387(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(10) . ?
C10 H10 0.9500 . ?
C3 C4 1.434(8) . ?
C3 C11 1.502(9) . ?
C3 Li1 2.153(14) . ?
C4 Li1 2.290(14) . ?
C11 C12 1.395(11) . ?
C11 C16 1.387(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.534(12) . ?
C17 C19 1.539(10) . ?
C17 C20 1.539(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 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 1.527(11) . ?
C23 C25 1.538(14) . ?
C23 C26 1.515(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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(9) . ?
C29 C36 1.422(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.427(8) . ?
C32 C33 1.419(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.407(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.424(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.418(9) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.544(12) . ?
C37 C39 1.528(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.527(13) . ?
C40 C42 1.525(10) . ?
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 H43 1.0000 . ?
C43 C44 1.517(11) . ?
C43 C45 1.550(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.529(11) . ?
C46 C48 1.532(13) . ?
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 H49 1.0000 . ?
C49 C50 1.537(12) . ?
C49 C51 1.517(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.466(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.387(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.419(18) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C52B H52B 1.0000 . ?
C52B C53B 1.51(3) . ?
C52B C54B 1.56(3) . ?
C53B H53A 0.9800 . ?
C53B H53B 0.9800 . ?
C53B H53C 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C52A H52A 1.0000 . ?
C52A C53A 1.52(3) . ?
C52A C54A 1.47(3) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?

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 Ce1 59.46(16) . . ?
C1 Pb1 Li1 54.5(3) . . ?
C4 Pb1 Ce1 56.17(17) . . ?
C4 Pb1 C1 75.2(2) . . ?
C4 Pb1 Li1 52.7(3) . . ?
Li1 Pb1 Ce1 89.2(3) . . ?
C1 Ce1 Pb1 42.15(11) . . ?
C2 Ce1 Pb1 60.84(12) . . ?
C2 Ce1 C1 28.34(16) . . ?
C2 Ce1 C4 52.17(18) . . ?
C3 Ce1 Pb1 61.76(13) . . ?
C3 Ce1 C1 51.39(18) . . ?
C3 Ce1 C2 30.41(18) . . ?
C3 Ce1 C4 29.99(18) . . ?
C3 Ce1 C32 125.7(2) . . ?
C4 Ce1 Pb1 42.56(12) . . ?
C4 Ce1 C1 58.07(17) . . ?
C29 Ce1 Pb1 88.74(16) . . ?
C29 Ce1 C1 117.92(19) . . ?
C29 Ce1 C2 145.92(19) . . ?
C29 Ce1 C3 145.5(2) . . ?
C29 Ce1 C4 115.6(2) . . ?
C29 Ce1 C32 79.7(2) . . ?
C30 Ce1 Pb1 107.61(15) . . ?
C30 Ce1 C1 145.90(18) . . ?
C30 Ce1 C2 166.1(2) . . ?
C30 Ce1 C3 139.1(2) . . ?
C30 Ce1 C4 114.4(2) . . ?
C30 Ce1 C29 30.6(2) . . ?
C30 Ce1 C31 30.59(19) . . ?
C30 Ce1 C32 58.2(2) . . ?
C30 Ce1 C33 78.5(2) . . ?
C31 Ce1 Pb1 135.29(13) . . ?
C31 Ce1 C1 176.40(18) . . ?
C31 Ce1 C2 155.16(18) . . ?
C31 Ce1 C3 131.1(2) . . ?
C31 Ce1 C4 122.4(2) . . ?
C31 Ce1 C29 58.5(2) . . ?
C31 Ce1 C32 30.22(18) . . ?
C31 Ce1 C33 57.3(2) . . ?
C32 Ce1 Pb1 165.48(13) . . ?
C32 Ce1 C1 152.22(17) . . ?
C32 Ce1 C2 132.56(18) . . ?
C32 Ce1 C4 136.65(19) . . ?
C33 Ce1 Pb1 159.31(15) . . ?
C33 Ce1 C1 124.19(19) . . ?
C33 Ce1 C2 115.1(2) . . ?
C33 Ce1 C3 126.3(2) . . ?
C33 Ce1 C4 153.22(19) . . ?
C33 Ce1 C29 87.7(2) . . ?
C33 Ce1 C32 30.03(19) . . ?
C34 Ce1 Pb1 128.98(17) . . ?
C34 Ce1 C1 102.0(2) . . ?
C34 Ce1 C2 106.4(2) . . ?
C34 Ce1 C3 131.9(2) . . ?
C34 Ce1 C4 158.3(2) . . ?
C34 Ce1 C29 80.0(2) . . ?
C34 Ce1 C30 86.8(2) . . ?
C34 Ce1 C31 78.1(2) . . ?
C34 Ce1 C32 57.8(2) . . ?
C34 Ce1 C33 30.4(2) . . ?
C34 Ce1 C36 58.9(2) . . ?
C35 Ce1 Pb1 102.47(17) . . ?
C35 Ce1 C1 91.7(2) . . ?
C35 Ce1 C2 110.1(2) . . ?
C35 Ce1 C3 140.4(2) . . ?
C35 Ce1 C4 144.2(2) . . ?
C35 Ce1 C29 58.9(2) . . ?
C35 Ce1 C30 79.0(2) . . ?
C35 Ce1 C31 86.5(2) . . ?
C35 Ce1 C32 79.1(2) . . ?
C35 Ce1 C33 58.6(2) . . ?
C35 Ce1 C34 31.1(2) . . ?
C35 Ce1 C36 30.9(2) . . ?
C36 Ce1 Pb1 87.44(16) . . ?
C36 Ce1 C1 98.5(2) . . ?
C36 Ce1 C2 125.25(19) . . ?
C36 Ce1 C3 147.2(2) . . ?
C36 Ce1 C4 127.6(2) . . ?
C36 Ce1 C29 30.6(2) . . ?
C36 Ce1 C30 57.9(2) . . ?
C36 Ce1 C31 78.4(2) . . ?
C36 Ce1 C32 87.0(2) . . ?
C36 Ce1 C33 79.2(2) . . ?
C1 Si1 C17 113.7(3) . . ?
C1 Si1 C21 114.3(3) . . ?
C21 Si1 C17 108.7(4) . . ?
C22 Si1 C1 108.1(3) . . ?
C22 Si1 C17 105.7(4) . . ?
C22 Si1 C21 105.7(4) . . ?
C4 Si2 C23 116.0(3) . . ?
C4 Si2 C27 115.0(4) . . ?
C4 Si2 C28 106.5(3) . . ?
C27 Si2 C23 108.2(4) . . ?
C28 Si2 C23 105.1(4) . . ?
C28 Si2 C27 104.8(4) . . ?
C37 Si3 C29 113.5(3) . . ?
C37 Si3 C40 110.9(4) . . ?
C37 Si3 C43 105.7(4) . . ?
C40 Si3 C29 104.5(3) . . ?
C40 Si3 C43 108.7(4) . . ?
C43 Si3 C29 113.4(3) . . ?
C32 Si4 C46 111.3(3) . . ?
C32 Si4 C52B 113.8(6) . . ?
C32 Si4 C52A 110.8(7) . . ?
C46 Si4 C52B 117.4(7) . . ?
C46 Si4 C52A 103.3(9) . . ?
C49 Si4 C32 106.6(4) . . ?
C49 Si4 C46 106.2(4) . . ?
C49 Si4 C52B 100.0(7) . . ?
C49 Si4 C52A 118.5(8) . . ?
C55 O1 C58 107.8(8) . . ?
C55 O1 Li1 129.9(7) . . ?
C58 O1 Li1 119.9(8) . . ?
Pb1 C1 Ce1 78.39(17) . . ?
Pb1 C1 Li1 73.2(3) . . ?
Si1 C1 Pb1 116.2(3) . . ?
Si1 C1 Ce1 122.7(3) . . ?
Si1 C1 Li1 128.8(5) . . ?
C2 C1 Pb1 114.4(4) . . ?
C2 C1 Ce1 70.6(4) . . ?
C2 C1 Si1 129.4(4) . . ?
C2 C1 Li1 64.9(5) . . ?
Li1 C1 Ce1 108.6(4) . . ?
C1 C2 Ce1 81.1(4) . . ?
C1 C2 C5 121.4(5) . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 Li1 79.1(5) . . ?
C5 C2 Ce1 114.4(5) . . ?
C5 C2 Li1 124.8(6) . . ?
C3 C2 Ce1 71.5(4) . . ?
C3 C2 C5 120.1(5) . . ?
C3 C2 Li1 69.6(5) . . ?
Li1 C2 Ce1 119.5(4) . . ?
C6 C5 C2 120.8(7) . . ?
C6 C5 C10 117.2(6) . . ?
C10 C5 C2 122.0(7) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 C9 122.2(9) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C2 C3 Ce1 78.1(4) . . ?
C2 C3 C11 119.7(5) . . ?
C2 C3 Li1 71.2(5) . . ?
C4 C3 Ce1 78.5(4) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C11 122.5(5) . . ?
C4 C3 Li1 76.4(5) . . ?
C11 C3 Ce1 112.3(5) . . ?
C11 C3 Li1 123.2(6) . . ?
Li1 C3 Ce1 124.3(4) . . ?
Pb1 C4 Ce1 81.3(2) . . ?
Pb1 C4 Li1 74.5(4) . . ?
Si2 C4 Pb1 115.0(3) . . ?
Si2 C4 Ce1 120.3(3) . . ?
Si2 C4 Li1 124.5(5) . . ?
C3 C4 Pb1 114.1(4) . . ?
C3 C4 Ce1 71.5(4) . . ?
C3 C4 Si2 130.7(5) . . ?
C3 C4 Li1 66.1(5) . . ?
Li1 C4 Ce1 115.2(4) . . ?
C12 C11 C3 121.0(7) . . ?
C16 C11 C3 121.1(7) . . ?
C16 C11 C12 117.5(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(8) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(9) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.1(9) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 Si1 113.2(5) . . ?
C18 C17 C19 107.5(7) . . ?
C18 C17 C20 107.3(7) . . ?
C19 C17 Si1 109.7(7) . . ?
C20 C17 Si1 110.2(5) . . ?
C20 C17 C19 108.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si2 108.5(7) . . ?
C24 C23 C25 107.2(8) . . ?
C25 C23 Si2 112.9(7) . . ?
C26 C23 Si2 109.9(7) . . ?
C26 C23 C24 109.4(9) . . ?
C26 C23 C25 108.9(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 Ce1 143.8(4) . . ?
C30 C29 Ce1 73.1(4) . . ?
C30 C29 Si3 113.0(5) . . ?
C36 C29 Ce1 72.9(4) . . ?
C36 C29 Si3 115.7(5) . . ?
C36 C29 C30 130.6(6) . . ?
Ce1 C30 H30 131.7 . . ?
C29 C30 Ce1 76.3(4) . . ?
C29 C30 H30 111.4 . . ?
C31 C30 Ce1 75.6(4) . . ?
C31 C30 C29 137.3(6) . . ?
C31 C30 H30 111.4 . . ?
Ce1 C31 H31 132.7 . . ?
C30 C31 Ce1 73.8(4) . . ?
C30 C31 H31 111.2 . . ?
C30 C31 C32 137.5(6) . . ?
C32 C31 Ce1 77.7(4) . . ?
C32 C31 H31 111.2 . . ?
Si4 C32 Ce1 145.6(4) . . ?
C31 C32 Ce1 72.1(4) . . ?
C31 C32 Si4 116.0(5) . . ?
C33 C32 Ce1 72.2(4) . . ?
C33 C32 Si4 112.8(5) . . ?
C33 C32 C31 130.7(6) . . ?
Ce1 C33 H33 132.5 . . ?
C32 C33 Ce1 77.7(4) . . ?
C32 C33 H33 111.6 . . ?
C34 C33 Ce1 73.4(4) . . ?
C34 C33 C32 136.7(6) . . ?
C34 C33 H33 111.6 . . ?
Ce1 C34 H34 132.5 . . ?
C33 C34 Ce1 76.2(4) . . ?
C33 C34 H34 112.3 . . ?
C33 C34 C35 135.4(6) . . ?
C35 C34 Ce1 74.1(4) . . ?
C35 C34 H34 112.3 . . ?
Ce1 C35 H35 132.1 . . ?
C34 C35 Ce1 74.9(4) . . ?
C34 C35 H35 112.7 . . ?
C36 C35 Ce1 75.1(4) . . ?
C36 C35 C34 134.6(7) . . ?
C36 C35 H35 112.7 . . ?
Ce1 C36 H36 134.0 . . ?
C29 C36 Ce1 76.5(4) . . ?
C29 C36 H36 111.5 . . ?
C35 C36 Ce1 74.0(4) . . ?
C35 C36 C29 137.1(6) . . ?
C35 C36 H36 111.5 . . ?
Si3 C37 H37 104.5 . . ?
C38 C37 Si3 115.7(6) . . ?
C38 C37 H37 104.5 . . ?
C39 C37 Si3 114.7(6) . . ?
C39 C37 H37 104.5 . . ?
C39 C37 C38 111.5(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40 105.6 . . ?
C41 C40 Si3 115.2(6) . . ?
C41 C40 H40 105.6 . . ?
C42 C40 Si3 114.2(6) . . ?
C42 C40 H40 105.6 . . ?
C42 C40 C41 109.7(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43 106.3 . . ?
C44 C43 Si3 114.5(6) . . ?
C44 C43 H43 106.3 . . ?
C44 C43 C45 108.8(7) . . ?
C45 C43 Si3 114.1(6) . . ?
C45 C43 H43 106.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46 105.8 . . ?
C47 C46 Si4 114.9(6) . . ?
C47 C46 H46 105.8 . . ?
C47 C46 C48 109.9(7) . . ?
C48 C46 Si4 113.9(6) . . ?
C48 C46 H46 105.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49 106.6 . . ?
C50 C49 Si4 115.3(8) . . ?
C50 C49 H49 106.6 . . ?
C51 C49 Si4 110.9(6) . . ?
C51 C49 H49 106.6 . . ?
C51 C49 C50 110.2(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C55 H55A 110.5 . . ?
O1 C55 H55B 110.5 . . ?
O1 C55 C56 106.0(9) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 C55 108.3(11) . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
C56 C57 C58 109.3(11) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O1 C58 H58A 110.3 . . ?
O1 C58 H58B 110.3 . . ?
C57 C58 O1 107.2(10) . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
O1 Li1 Pb1 142.5(6) . . ?
O1 Li1 C1 140.0(7) . . ?
O1 Li1 C2 134.3(7) . . ?
O1 Li1 C3 137.3(7) . . ?
O1 Li1 C4 145.9(8) . . ?
C1 Li1 Pb1 52.3(3) . . ?
C2 Li1 Pb1 78.1(4) . . ?
C2 Li1 C1 36.0(3) . . ?
C2 Li1 C4 67.1(4) . . ?
C3 Li1 Pb1 78.7(4) . . ?
C3 Li1 C1 66.0(4) . . ?
C3 Li1 C2 39.2(3) . . ?
C3 Li1 C4 37.5(3) . . ?
C4 Li1 Pb1 52.7(3) . . ?
C4 Li1 C1 73.9(4) . . ?
Si4 C52B H52B 107.4 . . ?
C53B C52B Si4 111.9(11) . . ?
C53B C52B H52B 107.4 . . ?
C53B C52B C54B 112.0(19) . . ?
C54B C52B Si4 110.6(18) . . ?
C54B C52B H52B 107.4 . . ?
C52B C53B H53A 109.5 . . ?
C52B C53B H53B 109.5 . . ?
C52B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C52B C54B H54A 109.5 . . ?
C52B C54B H54B 109.5 . . ?
C52B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
Si4 C52A H52A 104.5 . . ?
C53A C52A Si4 111.0(16) . . ?
C53A C52A H52A 104.5 . . ?
C54A C52A Si4 120.2(19) . . ?
C54A C52A H52A 104.5 . . ?
C54A C52A C53A 110.6(19) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT915_xf221a              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         39 %     
RESPONSE: Due to experimental setup of the metal jet, reflexes at very high angles can not be measured. This does not influence the quality of the data.
;
_vrf_PLAT987_xf221a              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Due to experimental setup of the metal jet, reflexes at very high angles can not be measured. This does not influence the quality of the data.
;
####################################################################### 
# 
# 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_lmmxf229_12-c-4
_database_code_depnum_ccdc_archive 'CCDC 2067577'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@live.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H88 Er Pb Si4, 2(C8 H16 Li0.5 O4)'
_chemical_formula_sum            'C73.50 H124 Er Li O8 Pb Si4'
_chemical_formula_weight         1629.47
_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'
Er Er -0.2586 4.9576 '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'
Pb Pb -3.3944 10.1111 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1318(10)
_cell_length_b                   13.3996(16)
_cell_length_c                   24.0543(14)
_cell_angle_alpha                90.114(7)
_cell_angle_beta                 99.276(5)
_cell_angle_gamma                109.783(8)
_cell_volume                     3923.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70235
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      1.88
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  0.7611
_exptl_absorpt_correction_T_min  0.3924
_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            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -1 7 0.0930
1 0 -1 0.0940
-5 5 4 0.0930
4 -5 -3 0.1100
0 0 -1 0.0280
0 0 1 0.0210
1 -6 1 0.1300
4 5 -5 0.1610

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hot toluene by cooling to room temperature'
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.336
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      100.0
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
 1290 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  StadiVari
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16136
_reflns_number_total             19762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.043
_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)+(0.0308P)²+0.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2B(0.5) O6A(0.5) O4B(0.5) H68A(0.5) H68B(0.5) H68C(0.5) H68D(0.5)
 H57C(0.5) H57D(0.5) H57A(0.5) H57B(0.5) H61C(0.5) H61D(0.5) H61A(0.5)
 H61B(0.5) O8A(0.5) H70A(0.5) H70B(0.5) H70C(0.5) H70D(0.5) O2A(0.5) O4A(0.5)
 H55A(0.5) H55B(0.5) H55C(0.5) H55D(0.5) O1A(0.5) O1B(0.5) O3A(0.5) H66C(0.5)
 H66D(0.5) H66A(0.5) H66B(0.5) O6B(0.5) O5A(0.5) O8B(0.5) O5B(0.5) O7A(0.5)
 C65A(0.5) H65A(0.5) H65B(0.5) C67B(0.5) H67A(0.5) H67B(0.5) C69B(0.5)
 H69A(0.5) H69B(0.5) C63A(0.5) H63A(0.5) H63B(0.5) C69A(0.5) H69C(0.5)
 H69D(0.5) C63B(0.5) H63C(0.5) H63D(0.5) O7B(0.5) C67A(0.5) H67C(0.5) H67D(0.5)
 C65B(0.5) H65C(0.5) H65D(0.5) H64C(0.5) H64D(0.5) H64A(0.5) H64B(0.5) O3B(0.5)
 C56A(0.5) H56A(0.5) H56B(0.5) C56B(0.5) H56C(0.5) H56D(0.5) C58A(0.5)
 H58A(0.5) H58B(0.5) C60B(0.5) H60A(0.5) H60B(0.5) C60A(0.5) H60C(0.5)
 H60D(0.5) C58B(0.5) H58C(0.5) H58D(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 H59D(0.5) C62A(0.5) H62A(0.5) H62B(0.5) C62B(0.5) H62C(0.5) H62D(0.5)
3.a Ternary CH refined with riding coordinates:
 C43(H43), C52(H52), C37(H37), C40(H40), C46(H46), C49(H49)
3.b Secondary CH2 refined with riding coordinates:
 C68A(H68A,H68B), C68A(H68C,H68D), C57(H57C,H57D), C57(H57A,H57B), C61(H61C,
 H61D), C61(H61A,H61B), C70A(H70A,H70B), C70A(H70C,H70D), C55(H55A,H55B),
 C55(H55C,H55D), C66A(H66C,H66D), C66A(H66A,H66B), C65A(H65A,H65B), C67B(H67A,
 H67B), C69B(H69A,H69B), C63A(H63A,H63B), C69A(H69C,H69D), C63B(H63C,H63D),
 C67A(H67C,H67D), C65B(H65C,H65D), C64A(H64C,H64D), C64A(H64A,H64B), C56A(H56A,
 H56B), C56B(H56C,H56D), C58A(H58A,H58B), C60B(H60A,H60B), C60A(H60C,H60D),
 C58B(H58C,H58D), C59(H59A,H59B), C59(H59C,H59D), C62A(H62A,H62B), C62B(H62C,
 H62D)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C33(H33), C32(H32), C30(H30), C6(H6), C9(H9), C31(H31), C10(H10),
 C8(H8), C16(H16), C15(H15), C13(H13), C7(H7), C14(H14), C12(H12), C35(H35)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C39(H39A,H39B,
 H39C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C53(H53A,H53B,H53C), C44(H44A,
 H44B,H44C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C19(H19A,H19B,H19C),
 C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C48(H48A,H48B,
 H48C), C54(H54A,H54B,H54C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C18(H18A,
 H18B,H18C), C24(H24A,H24B,H24C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C)
;
_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 0.53969(2) 0.69802(2) 0.79942(2) 0.01524(3) Uani 1 1 d . . . . .
Er1 Er 0.65059(2) 0.58268(2) 0.72598(2) 0.01277(3) Uani 1 1 d . . . . .
Si4 Si 0.79183(6) 0.34805(6) 0.66555(3) 0.02024(16) Uani 1 1 d . . . . .
Si1 Si 0.50191(6) 0.78662(6) 0.66259(3) 0.01516(14) Uani 1 1 d . . . . .
Si3 Si 0.94330(6) 0.78582(6) 0.84026(3) 0.02065(16) Uani 1 1 d . . . . .
Si2 Si 0.48764(7) 0.44612(6) 0.85051(3) 0.02125(16) Uani 1 1 d . . . . .
C36 C 0.8281(2) 0.5872(2) 0.78648(11) 0.0168(5) Uani 1 1 d . . . . .
H36 H 0.842536 0.573298 0.825130 0.020 Uiso 1 1 calc R . . . .
C33 C 0.7302(2) 0.5227(2) 0.64563(11) 0.0173(5) Uani 1 1 d . . . . .
H33 H 0.700051 0.478753 0.611788 0.021 Uiso 1 1 calc R . . . .
C32 C 0.7340(2) 0.6280(2) 0.63772(11) 0.0194(6) Uani 1 1 d . . . . .
H32 H 0.703448 0.637883 0.600444 0.023 Uiso 1 1 calc R . . . .
C1 C 0.4952(2) 0.67028(19) 0.70429(10) 0.0141(5) Uani 1 1 d . . . . .
C34 C 0.7601(2) 0.4655(2) 0.69155(11) 0.0163(5) Uani 1 1 d . . . . .
C3 C 0.4465(2) 0.48351(19) 0.72908(11) 0.0142(5) Uani 1 1 d . . . . .
C43 C 0.9523(2) 0.9295(2) 0.83281(14) 0.0301(7) Uani 1 1 d . . . . .
H43 H 0.969252 0.947119 0.794188 0.036 Uiso 1 1 calc R . . . .
C29 C 0.8445(2) 0.6963(2) 0.77912(11) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.3899(2) 0.52151(19) 0.62806(11) 0.0141(5) Uani 1 1 d . . . . .
C30 C 0.8203(2) 0.7494(2) 0.73037(12) 0.0191(6) Uani 1 1 d . . . . .
H30 H 0.841511 0.823757 0.738639 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3882(2) 0.8438(2) 0.67029(11) 0.0180(5) Uani 1 1 d . . . . .
C52 C 0.8022(3) 0.2543(2) 0.72296(14) 0.0291(7) Uani 1 1 d . . . . .
H52 H 0.849792 0.300089 0.756703 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2858(2) 0.5268(2) 0.60891(11) 0.0170(5) Uani 1 1 d . . . . .
H6 H 0.249221 0.549239 0.634792 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3847(2) 0.4533(2) 0.53354(12) 0.0223(6) Uani 1 1 d . . . . .
H9 H 0.418494 0.426243 0.507958 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3585(3) 0.4337(3) 0.93647(14) 0.0440(9) Uani 1 1 d . . . . .
H26A H 0.393622 0.510112 0.946335 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.404338 0.395688 0.955949 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.286174 0.408632 0.947992 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.44536(19) 0.5591(2) 0.68762(11) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.3879(2) 0.3669(2) 0.71471(11) 0.0160(5) Uani 1 1 d . . . . .
C31 C 0.7731(2) 0.7217(2) 0.67294(12) 0.0192(6) Uani 1 1 d . . . . .
H31 H 0.766149 0.781048 0.653245 0.023 Uiso 1 1 calc R . . . .
C37 C 0.9175(2) 0.7377(2) 0.91256(12) 0.0246(6) Uani 1 1 d . . . . .
H37 H 0.890898 0.658270 0.908795 0.030 Uiso 1 1 calc R . . . .
C10 C 0.4371(2) 0.4815(2) 0.58919(11) 0.0195(6) Uani 1 1 d . . . . .
H10 H 0.506369 0.473497 0.601046 0.023 Uiso 1 1 calc R . . . .
C25 C 0.2813(3) 0.4802(3) 0.84341(15) 0.0394(8) Uani 1 1 d . . . . .
H25A H 0.322687 0.555570 0.853625 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.209573 0.460949 0.855365 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.270855 0.467164 0.802433 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.2839(2) 0.4641(2) 0.51508(11) 0.0221(6) Uani 1 1 d . . . . .
H8 H 0.249235 0.446819 0.476763 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4439(2) 0.2963(2) 0.71150(12) 0.0219(6) Uani 1 1 d . . . . .
H16 H 0.521524 0.322974 0.714519 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3883(3) 0.1872(2) 0.70397(14) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.428130 0.140366 0.701516 0.035 Uiso 1 1 calc R . . . .
C40 C 1.0825(2) 0.7799(3) 0.83156(14) 0.0319(7) Uani 1 1 d . . . . .
H40 H 1.138159 0.827366 0.862464 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6309(2) 0.9018(2) 0.68983(12) 0.0217(6) Uani 1 1 d . . . . .
H21A H 0.639392 0.911142 0.730938 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.625903 0.966622 0.672681 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.694473 0.887519 0.680043 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.4975(2) 0.51977(19) 0.78609(11) 0.0153(5) Uani 1 1 d . . . . .
C39 C 0.8280(3) 0.7687(3) 0.93428(14) 0.0349(8) Uani 1 1 d . . . . .
H39A H 0.856032 0.844980 0.945099 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.807566 0.728544 0.967166 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.763424 0.752545 0.904456 0.052 Uiso 1 1 calc GR . . . .
C38 C 1.0210(3) 0.7726(3) 0.95861(14) 0.0391(8) Uani 1 1 d . . . . .
H38A H 1.076210 0.745899 0.947580 0.059 Uiso 1 1 calc GR . . . .
H38B H 1.001797 0.743768 0.994416 0.059 Uiso 1 1 calc GR . . . .
H38C H 1.050956 0.850367 0.963106 0.059 Uiso 1 1 calc GR . . . .
C46 C 0.6986(3) 0.2848(3) 0.59589(14) 0.0325(7) Uani 1 1 d . . . . .
H46 H 0.715102 0.341105 0.568145 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5229(4) 0.3210(3) 0.85062(15) 0.0461(10) Uani 1 1 d . . . . .
H27A H 0.464441 0.265413 0.825908 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.529994 0.297244 0.889108 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.592452 0.335125 0.836887 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.2196(2) 0.2165(2) 0.70229(15) 0.0347(8) Uani 1 1 d . . . . .
H13 H 0.142007 0.189404 0.699472 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2343(2) 0.5004(2) 0.55321(11) 0.0207(6) Uani 1 1 d . . . . .
H7 H 0.164598 0.507217 0.541221 0.025 Uiso 1 1 calc R . . . .
C53 C 0.8600(3) 0.1769(3) 0.70990(16) 0.0401(9) Uani 1 1 d . . . . .
H53A H 0.811630 0.123052 0.680745 0.060 Uiso 1 1 calc GR . . . .
H53B H 0.876973 0.142220 0.744230 0.060 Uiso 1 1 calc GR . . . .
H53C H 0.928224 0.216128 0.696389 0.060 Uiso 1 1 calc GR . . . .
O2B O 0.6850(5) 1.0686(5) 0.9734(3) 0.0539(18) Uani 0.5 1 d . . . A 2
C44 C 1.0480(3) 1.0077(3) 0.87407(18) 0.0502(10) Uani 1 1 d . . . . .
H44A H 1.034364 0.995712 0.912803 0.075 Uiso 1 1 calc GR . . . .
H44B H 1.053906 1.080728 0.865476 0.075 Uiso 1 1 calc GR . . . .
H44C H 1.116546 0.996527 0.870243 0.075 Uiso 1 1 calc GR . . . .
C42 C 1.1143(3) 0.8228(4) 0.77570(16) 0.0518(11) Uani 1 1 d . . . . .
H42A H 1.186726 0.819527 0.772765 0.078 Uiso 1 1 calc GR . . . .
H42B H 1.116899 0.896648 0.774161 0.078 Uiso 1 1 calc GR . . . .
H42C H 1.059765 0.779665 0.744321 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.2762(3) 0.1470(2) 0.70006(14) 0.0323(7) Uani 1 1 d . . . . .
H14 H 0.238230 0.072508 0.695887 0.039 Uiso 1 1 calc R . . . .
O6A O 1.0686(3) 0.9034(4) 0.57799(19) 0.0234(9) Uani 0.5 1 d . . . B 1
O4B O 0.3844(4) 0.8531(5) 0.9438(2) 0.0486(14) Uani 0.5 1 d . . . A 2
Li2 Li 1.000000 1.000000 0.500000 0.0329(18) Uani 1 2 d S T P . .
C68A C 0.7772(2) 0.8120(2) 0.44897(13) 0.0262(6) Uani 1 1 d . . . . .
H68A H 0.709760 0.787860 0.420029 0.031 Uiso 0.5 1 calc R . . B 1
H68B H 0.763816 0.770064 0.482539 0.031 Uiso 0.5 1 calc R . . B 1
H68C H 0.772896 0.767662 0.481956 0.031 Uiso 0.5 1 calc R . . B 2
H68D H 0.728499 0.767135 0.415821 0.031 Uiso 0.5 1 calc R . . B 2
C57 C 0.7188(3) 0.9873(3) 0.96418(17) 0.0480(10) Uani 1 1 d . . . . .
H57C H 0.797228 1.013158 0.960308 0.058 Uiso 0.5 1 calc R . . A 2
H57D H 0.674840 0.944118 0.929507 0.058 Uiso 0.5 1 calc R . . A 2
H57A H 0.693575 0.936070 0.930901 0.058 Uiso 0.5 1 calc R . . A 1
H57B H 0.795003 0.993658 0.980583 0.058 Uiso 0.5 1 calc R . . A 1
C61 C 0.3798(3) 0.8540(3) 0.88630(15) 0.0393(8) Uani 1 1 d . . . . .
H61C H 0.310721 0.801397 0.866039 0.047 Uiso 0.5 1 calc R . . A 2
H61D H 0.443220 0.840156 0.874954 0.047 Uiso 0.5 1 calc R . . A 2
H61A H 0.448502 0.853499 0.874556 0.047 Uiso 0.5 1 calc R . . A 1
H61B H 0.320230 0.833084 0.853019 0.047 Uiso 0.5 1 calc R . . A 1
C12 C 0.2747(2) 0.3253(2) 0.70861(13) 0.0253(6) Uani 1 1 d . . . . .
H12 H 0.234029 0.371977 0.708745 0.030 Uiso 1 1 calc R . . . .
C51 C 1.0210(3) 0.4617(3) 0.69934(16) 0.0433(9) Uani 1 1 d . . . . .
H51A H 1.004271 0.521945 0.713654 0.065 Uiso 1 1 calc GR . . . .
H51B H 1.094128 0.487336 0.688814 0.065 Uiso 1 1 calc GR . . . .
H51C H 1.019359 0.410955 0.728731 0.065 Uiso 1 1 calc GR . . . .
O8A O 0.8097(4) 0.9275(3) 0.46425(19) 0.0248(9) Uani 0.5 1 d . . . B 1
C19 C 0.2751(2) 0.7575(2) 0.66532(12) 0.0229(6) Uani 1 1 d . . . . .
H19A H 0.255333 0.719909 0.628038 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.220473 0.790268 0.670125 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.277080 0.707165 0.694601 0.034 Uiso 1 1 calc GR . . . .
C70A C 0.7901(2) 0.9316(2) 0.56128(13) 0.0261(6) Uani 1 1 d . . . . .
H70A H 0.749983 0.953105 0.587854 0.031 Uiso 0.5 1 calc R . . B 1
H70B H 0.778551 0.855055 0.564506 0.031 Uiso 0.5 1 calc R . . B 1
H70C H 0.771368 0.853598 0.561670 0.031 Uiso 0.5 1 calc R . . B 2
H70D H 0.728163 0.950171 0.571191 0.031 Uiso 0.5 1 calc R . . B 2
C28 C 0.5950(3) 0.5319(3) 0.90881(13) 0.0336(7) Uani 1 1 d . . . . .
H28A H 0.667555 0.550692 0.897755 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.594311 0.492874 0.943247 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.579237 0.596773 0.915811 0.050 Uiso 1 1 calc GR . . . .
C41 C 1.0907(3) 0.6683(3) 0.83702(17) 0.0422(9) Uani 1 1 d . . . . .
H41A H 1.037807 0.619623 0.806978 0.063 Uiso 1 1 calc GR . . . .
H41B H 1.074462 0.642693 0.873832 0.063 Uiso 1 1 calc GR . . . .
H41C H 1.165225 0.671629 0.833724 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.9445(3) 0.4851(3) 0.60055(17) 0.0501(10) Uani 1 1 d . . . . .
H50A H 0.892099 0.449740 0.566639 0.075 Uiso 1 1 calc GR . . . .
H50B H 1.019241 0.508637 0.592045 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.927843 0.546783 0.612877 0.075 Uiso 1 1 calc GR . . . .
C48 C 0.5767(3) 0.2511(3) 0.59527(15) 0.0369(8) Uani 1 1 d . . . . .
H48A H 0.553905 0.189558 0.618162 0.055 Uiso 1 1 calc GR . . . .
H48B H 0.537514 0.231941 0.556371 0.055 Uiso 1 1 calc GR . . . .
H48C H 0.559341 0.309845 0.610866 0.055 Uiso 1 1 calc GR . . . .
C49 C 0.9355(2) 0.4072(2) 0.64766(13) 0.0288(7) Uani 1 1 d . . . . .
H49 H 0.955655 0.346908 0.634121 0.035 Uiso 1 1 calc R . . . .
O2A O 0.6482(4) 0.9522(4) 1.00511(18) 0.0264(9) Uani 0.5 1 d . . . A 1
O4A O 0.3931(4) 0.9533(4) 0.9085(2) 0.0264(10) Uani 0.5 1 d . . . A 1
C23 C 0.3449(3) 0.4132(2) 0.87264(13) 0.0290(7) Uani 1 1 d . . . . .
C55 C 0.5281(4) 0.7780(3) 0.97455(16) 0.0493(10) Uani 1 1 d . . . . .
H55A H 0.542678 0.787044 0.935417 0.059 Uiso 0.5 1 calc R . . C 1
H55B H 0.510737 0.702016 0.982268 0.059 Uiso 0.5 1 calc R . . C 1
H55C H 0.542855 0.716973 0.992801 0.059 Uiso 0.5 1 calc R . . D 2
H55D H 0.555570 0.786646 0.938237 0.059 Uiso 0.5 1 calc R . . D 2
C54 C 0.6921(3) 0.1949(3) 0.74132(17) 0.0413(9) Uani 1 1 d . . . . .
H54A H 0.660349 0.246274 0.753156 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.703775 0.151703 0.772912 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.641708 0.148702 0.709624 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.7957(2) 0.4940(2) 0.75073(11) 0.0173(5) Uani 1 1 d . . . . .
H35 H 0.798118 0.434382 0.771466 0.021 Uiso 1 1 calc R . . . .
C22 C 0.5000(2) 0.7656(2) 0.58476(12) 0.0235(6) Uani 1 1 d . . . . .
H22A H 0.553744 0.731942 0.579580 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.518713 0.834267 0.567540 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.426497 0.719581 0.566741 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.3833(3) 0.9233(2) 0.62474(13) 0.0280(7) Uani 1 1 d . . . . .
H20A H 0.455737 0.978565 0.627332 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.329174 0.956035 0.630536 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.361955 0.885940 0.587341 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.4125(2) 0.9033(2) 0.72842(12) 0.0222(6) Uani 1 1 d . . . . .
H18A H 0.417807 0.854596 0.758198 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.353035 0.930262 0.732043 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.482066 0.962905 0.732011 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.2758(3) 0.2953(3) 0.85799(18) 0.0592(12) Uani 1 1 d . . . . .
H24A H 0.205339 0.279140 0.871069 0.089 Uiso 1 1 calc GR . . . .
H24B H 0.315419 0.250824 0.876533 0.089 Uiso 1 1 calc GR . . . .
H24C H 0.262612 0.280720 0.817019 0.089 Uiso 1 1 calc GR . . . .
C47 C 0.7263(3) 0.1920(3) 0.57185(17) 0.0538(11) Uani 1 1 d . . . . .
H47A H 0.805628 0.213906 0.572495 0.081 Uiso 1 1 calc GR . . . .
H47B H 0.687474 0.172560 0.532899 0.081 Uiso 1 1 calc GR . . . .
H47C H 0.703223 0.130746 0.594868 0.081 Uiso 1 1 calc GR . . . .
C45 C 0.8463(3) 0.9529(2) 0.83560(14) 0.0333(7) Uani 1 1 d . . . . .
H45A H 0.784568 0.900886 0.810712 0.050 Uiso 1 1 calc GR . . . .
H45B H 0.854621 1.024553 0.823416 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.832114 0.948099 0.874453 0.050 Uiso 1 1 calc GR . . . .
Li1 Li 0.500000 1.000000 1.000000 0.0295(16) Uani 1 2 d S T P . .
O1A O 0.4392(4) 0.8104(4) 0.9809(2) 0.0296(11) Uani 0.5 1 d . . . A 1
O1B O 0.5785(5) 0.8714(5) 1.0100(2) 0.0459(15) Uani 0.5 1 d . . . A 2
O3A O 0.6037(4) 1.0968(4) 0.93204(19) 0.0313(10) Uani 0.5 1 d . . . A 1
C66A C 0.9822(3) 0.7532(3) 0.49964(17) 0.0414(9) Uani 1 1 d . . . . .
H66C H 0.921653 0.731382 0.521769 0.050 Uiso 0.5 1 calc R . . B 2
H66D H 1.016205 0.697484 0.500589 0.050 Uiso 0.5 1 calc R . . B 2
H66A H 1.003810 0.703786 0.477405 0.050 Uiso 0.5 1 calc R . . B 1
H66B H 0.913258 0.713242 0.513209 0.050 Uiso 0.5 1 calc R . . B 1
O6B O 1.0551(3) 0.8447(3) 0.51979(19) 0.0248(9) Uani 0.5 1 d . . . B 2
O5A O 0.9053(4) 0.9928(4) 0.5744(2) 0.0250(11) Uani 0.5 1 d . . . B 1
O8B O 0.8116(4) 0.9676(4) 0.5061(2) 0.0263(10) Uani 0.5 1 d . . . B 2
O5B O 0.9813(3) 0.9632(3) 0.58750(19) 0.0258(9) Uani 0.5 1 d . . . B 2
O7A O 0.9707(3) 0.8370(3) 0.46807(17) 0.0253(9) Uani 0.5 1 d . . . B 1
C65A C 1.0784(5) 0.8131(5) 0.5513(4) 0.0230(13) Uani 0.5 1 d . . . B 1
H65A H 1.081817 0.761311 0.580204 0.028 Uiso 0.5 1 calc R . . B 1
H65B H 1.149138 0.835762 0.537269 0.028 Uiso 0.5 1 calc R . . B 1
C67B C 0.9369(5) 0.7723(5) 0.4350(3) 0.0267(13) Uani 0.5 1 d . . . B 2
H67A H 0.998327 0.798734 0.413659 0.032 Uiso 0.5 1 calc R . . B 2
H67B H 0.883488 0.705358 0.415729 0.032 Uiso 0.5 1 calc R . . B 2
C69B C 0.7401(6) 0.9004(5) 0.4597(3) 0.0272(14) Uani 0.5 1 d . . . B 2
H69A H 0.739016 0.941781 0.425700 0.033 Uiso 0.5 1 calc R . . B 2
H69B H 0.664493 0.872531 0.468121 0.033 Uiso 0.5 1 calc R . . B 2
C63A C 0.9625(5) 0.9706(5) 0.6261(3) 0.0257(13) Uani 0.5 1 d . . . B 1
H63A H 0.915249 0.956018 0.655430 0.031 Uiso 0.5 1 calc R . . B 1
H63B H 1.029969 1.031848 0.639929 0.031 Uiso 0.5 1 calc R . . B 1
C69A C 0.7495(6) 0.9516(5) 0.5028(3) 0.0245(14) Uani 0.5 1 d . . . B 1
H69C H 0.670958 0.907619 0.492108 0.029 Uiso 0.5 1 calc R . . B 1
H69D H 0.755680 1.027170 0.500936 0.029 Uiso 0.5 1 calc R . . B 1
C63B C 0.8918(7) 0.9860(6) 0.6017(3) 0.0291(17) Uani 0.5 1 d . . . B 2
H63C H 0.907550 1.063694 0.601961 0.035 Uiso 0.5 1 calc R . . B 2
H63D H 0.881259 0.963203 0.640081 0.035 Uiso 0.5 1 calc R . . B 2
O7B O 0.8853(4) 0.8498(4) 0.4389(2) 0.0210(10) Uani 0.5 1 d . . . B 2
C67A C 0.8722(6) 0.8007(6) 0.4263(3) 0.0274(17) Uani 0.5 1 d . . . B 1
H67C H 0.855911 0.725246 0.414740 0.033 Uiso 0.5 1 calc R . . B 1
H67D H 0.883557 0.842589 0.392588 0.033 Uiso 0.5 1 calc R . . B 1
C65B C 1.0754(6) 0.8448(7) 0.5791(3) 0.0284(15) Uani 0.5 1 d . . . B 2
H65C H 1.149426 0.897263 0.592784 0.034 Uiso 0.5 1 calc R . . B 2
H65D H 1.077933 0.774063 0.589307 0.034 Uiso 0.5 1 calc R . . B 2
C64A C 0.9922(3) 0.8704(3) 0.61244(16) 0.0406(9) Uani 1 1 d . . . . .
H64C H 0.920850 0.811399 0.607104 0.049 Uiso 0.5 1 calc R . . B 2
H64D H 1.022310 0.884499 0.653278 0.049 Uiso 0.5 1 calc R . . B 2
H64A H 1.022839 0.844404 0.647475 0.049 Uiso 0.5 1 calc R . . B 1
H64B H 0.926357 0.812531 0.593193 0.049 Uiso 0.5 1 calc R . . B 1
O3B O 0.4871(5) 1.0497(4) 0.9069(2) 0.0457(14) Uani 0.5 1 d . . . A 2
C56A C 0.6252(7) 0.8434(6) 1.0145(3) 0.0329(16) Uani 0.5 1 d . . . A 1
H56A H 0.611790 0.830484 1.053639 0.040 Uiso 0.5 1 calc R . . A 1
H56B H 0.689297 0.823081 1.009834 0.040 Uiso 0.5 1 calc R . . A 1
C56B C 0.7022(8) 0.9261(10) 1.0133(3) 0.066(4) Uani 0.5 1 d . . . A 2
H56C H 0.733417 0.973286 1.048094 0.080 Uiso 0.5 1 calc R . . A 2
H56D H 0.738889 0.872551 1.013950 0.080 Uiso 0.5 1 calc R . . A 2
C58A C 0.7136(6) 1.0932(6) 0.9475(4) 0.0327(18) Uani 0.5 1 d . . . A 1
H58A H 0.753428 1.146151 0.979303 0.039 Uiso 0.5 1 calc R . . A 1
H58B H 0.752686 1.114502 0.915155 0.039 Uiso 0.5 1 calc R . . A 1
C60B C 0.3843(6) 0.9682(8) 0.8761(4) 0.040(2) Uani 0.5 1 d . . . A 2
H60A H 0.379144 0.978596 0.835142 0.048 Uiso 0.5 1 calc R . . A 2
H60B H 0.320035 0.978829 0.888296 0.048 Uiso 0.5 1 calc R . . A 2
C60A C 0.4386(6) 1.0353(6) 0.8698(3) 0.0314(15) Uani 0.5 1 d . . . A 1
H60C H 0.420320 1.099201 0.877670 0.038 Uiso 0.5 1 calc R . . A 1
H60D H 0.404627 1.008364 0.830396 0.038 Uiso 0.5 1 calc R . . A 1
C58B C 0.6709(9) 1.1298(6) 0.9212(4) 0.054(3) Uani 0.5 1 d . . . A 2
H58C H 0.736865 1.145680 0.903247 0.065 Uiso 0.5 1 calc R . . A 2
H58D H 0.664865 1.198293 0.932767 0.065 Uiso 0.5 1 calc R . . A 2
C59 C 0.5651(3) 1.0659(3) 0.87645(15) 0.0445(9) Uani 1 1 d . . . . .
H59A H 0.584907 1.004281 0.865905 0.053 Uiso 0.5 1 calc R . . A 1
H59B H 0.595619 1.124692 0.852365 0.053 Uiso 0.5 1 calc R . . A 1
H59C H 0.554257 1.108576 0.843925 0.053 Uiso 0.5 1 calc R . . A 2
H59D H 0.569467 0.998069 0.862655 0.053 Uiso 0.5 1 calc R . . A 2
C62A C 0.3508(6) 0.7785(6) 0.9325(3) 0.0314(15) Uani 0.5 1 d . . . A 1
H62A H 0.281789 0.779308 0.943690 0.038 Uiso 0.5 1 calc R . . A 1
H62B H 0.339280 0.705335 0.918452 0.038 Uiso 0.5 1 calc R . . A 1
C62B C 0.4128(10) 0.7620(7) 0.9658(5) 0.061(3) Uani 0.5 1 d . . . A 2
H62C H 0.386270 0.745447 1.002076 0.073 Uiso 0.5 1 calc R . . A 2
H62D H 0.373576 0.699510 0.939022 0.073 Uiso 0.5 1 calc R . . A 2


_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 Er1 3.1576(3) . ?
Pb1 C1 2.266(2) . ?
Pb1 C4 2.271(2) . ?
Er1 C36 2.523(3) . ?
Er1 C33 2.586(2) . ?
Er1 C32 2.526(3) . ?
Er1 C1 2.664(2) . ?
Er1 C34 2.669(2) . ?
Er1 C3 2.571(2) . ?
Er1 C29 2.599(3) . ?
Er1 C30 2.554(3) . ?
Er1 C2 2.614(2) . ?
Er1 C31 2.516(3) . ?
Er1 C4 2.576(3) . ?
Er1 C35 2.562(3) . ?
Si4 C34 1.889(3) . ?
Si4 C52 1.888(3) . ?
Si4 C46 1.912(3) . ?
Si4 C49 1.904(3) . ?
Si1 C1 1.840(3) . ?
Si1 C17 1.927(3) . ?
Si1 C21 1.884(3) . ?
Si1 C22 1.888(3) . ?
Si3 C43 1.900(3) . ?
Si3 C29 1.900(3) . ?
Si3 C37 1.898(3) . ?
Si3 C40 1.901(3) . ?
Si2 C4 1.837(3) . ?
Si2 C27 1.884(3) . ?
Si2 C28 1.880(3) . ?
Si2 C23 1.938(3) . ?
C36 H36 0.9500 . ?
C36 C29 1.420(4) . ?
C36 C35 1.413(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.410(4) . ?
C33 C34 1.424(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.405(4) . ?
C1 C2 1.436(3) . ?
C34 C35 1.433(4) . ?
C3 C2 1.425(3) . ?
C3 C11 1.500(3) . ?
C3 C4 1.430(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.537(4) . ?
C43 C45 1.538(4) . ?
C29 C30 1.421(4) . ?
C5 C6 1.395(4) . ?
C5 C2 1.500(3) . ?
C5 C10 1.399(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(4) . ?
C17 C19 1.528(4) . ?
C17 C20 1.539(4) . ?
C17 C18 1.540(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.536(4) . ?
C52 C54 1.532(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C9 C8 1.383(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C23 1.530(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.383(4) . ?
C31 H31 0.9500 . ?
C37 H37 1.0000 . ?
C37 C39 1.534(4) . ?
C37 C38 1.542(4) . ?
C10 H10 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.522(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.373(4) . ?
C40 H40 1.0000 . ?
C40 C42 1.527(5) . ?
C40 C41 1.539(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C48 1.507(4) . ?
C46 C47 1.543(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C13 C12 1.387(4) . ?
C7 H7 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O2B C57 1.338(7) . ?
O2B Li1 2.479(6) . ?
O2B C58B 1.522(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14 0.9500 . ?
O6A Li2 2.502(5) . ?
O6A C65A 1.422(8) . ?
O6A C64A 1.362(5) . ?
O4B C61 1.376(6) . ?
O4B Li1 2.305(6) . ?
O4B C62B 1.468(12) . ?
Li2 O8A 2.364(5) 2_776 ?
Li2 O8A 2.364(5) . ?
Li2 O6B 2.448(4) . ?
Li2 O6B 2.448(4) 2_776 ?
Li2 O5A 2.324(5) 2_776 ?
Li2 O5A 2.324(5) . ?
Li2 O8B 2.392(5) 2_776 ?
Li2 O8B 2.392(5) . ?
Li2 O5B 2.196(4) 2_776 ?
Li2 O5B 2.196(4) . ?
Li2 O7A 2.200(4) . ?
Li2 O7A 2.200(4) 2_776 ?
Li2 O7B 2.388(5) 2_776 ?
Li2 O7B 2.388(5) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A O8A 1.486(5) . ?
C68A C69B 1.462(7) . ?
C68A O7B 1.398(5) . ?
C68A C67A 1.490(9) . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 O2A 1.432(6) . ?
C57 C56B 1.442(11) . ?
C57 C58A 1.496(9) . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 O4A 1.377(5) . ?
C61 C60B 1.533(11) . ?
C61 C62A 1.510(8) . ?
C12 H12 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C49 1.526(5) . ?
O8A C69A 1.414(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A O5A 1.437(6) . ?
C70A O8B 1.450(5) . ?
C70A C69A 1.480(7) . ?
C70A C63B 1.476(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.534(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
O2A Li1 2.232(5) . ?
O2A C56A 1.412(8) . ?
O4A Li1 2.368(5) . ?
O4A C60A 1.474(8) . ?
C23 C24 1.539(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 O1A 1.405(7) . ?
C55 O1B 1.408(7) . ?
C55 C56A 1.471(9) . ?
C55 C62B 1.435(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C35 H35 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
Li1 O1A 2.409(6) 2_677 ?
Li1 O1A 2.409(6) . ?
Li1 O1B 2.284(6) 2_677 ?
Li1 O1B 2.284(6) . ?
Li1 O3A 2.396(5) . ?
Li1 O3A 2.396(5) 2_677 ?
Li1 O3B 2.335(5) 2_677 ?
Li1 O3B 2.335(5) . ?
O1A C62A 1.454(9) . ?
O1B C56B 1.527(12) . ?
O3A C58A 1.449(10) . ?
O3A C59 1.362(6) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C66A O6B 1.306(5) . ?
C66A O7A 1.393(5) . ?
C66A C65A 1.609(8) . ?
C66A C67B 1.626(7) . ?
O6B C65B 1.408(8) . ?
O5A C63A 1.432(7) . ?
O8B C69B 1.422(8) . ?
O5B C63B 1.401(9) . ?
O5B C64A 1.422(5) . ?
O7A C67A 1.439(8) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C67B H67A 0.9900 . ?
C67B H67B 0.9900 . ?
C67B O7B 1.429(7) . ?
C69B H69A 0.9900 . ?
C69B H69B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63A C64A 1.568(7) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C64A 1.578(9) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
O3B C60B 1.497(10) . ?
O3B C59 1.313(5) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C59 1.551(8) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B C59 1.592(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 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 Pb1 Er1 55.97(6) . . ?
C1 Pb1 C4 77.00(9) . . ?
C4 Pb1 Er1 53.70(6) . . ?
C36 Er1 Pb1 106.39(6) . . ?
C36 Er1 C33 84.09(8) . . ?
C36 Er1 C32 94.16(9) . . ?
C36 Er1 C1 147.35(8) . . ?
C36 Er1 C34 61.24(8) . . ?
C36 Er1 C3 134.07(8) . . ?
C36 Er1 C29 32.14(8) . . ?
C36 Er1 C30 61.19(9) . . ?
C36 Er1 C2 164.61(8) . . ?
C36 Er1 C4 107.89(8) . . ?
C36 Er1 C35 32.25(8) . . ?
C33 Er1 Pb1 164.36(6) . . ?
C33 Er1 C1 121.34(8) . . ?
C33 Er1 C34 31.40(8) . . ?
C33 Er1 C29 92.49(8) . . ?
C33 Er1 C2 107.99(8) . . ?
C32 Er1 Pb1 133.45(6) . . ?
C32 Er1 C33 31.99(8) . . ?
C32 Er1 C1 98.81(8) . . ?
C32 Er1 C34 60.71(8) . . ?
C32 Er1 C3 125.75(9) . . ?
C32 Er1 C29 85.08(9) . . ?
C32 Er1 C30 61.87(9) . . ?
C32 Er1 C2 101.11(8) . . ?
C32 Er1 C4 157.36(9) . . ?
C32 Er1 C35 83.88(9) . . ?
C1 Er1 Pb1 44.82(5) . . ?
C1 Er1 C34 149.91(8) . . ?
C34 Er1 Pb1 164.07(6) . . ?
C3 Er1 Pb1 64.36(6) . . ?
C3 Er1 C33 116.71(8) . . ?
C3 Er1 C1 56.14(8) . . ?
C3 Er1 C34 115.78(8) . . ?
C3 Er1 C29 148.59(8) . . ?
C3 Er1 C2 31.89(8) . . ?
C3 Er1 C4 32.27(8) . . ?
C29 Er1 Pb1 90.80(6) . . ?
C29 Er1 C1 119.46(8) . . ?
C29 Er1 C34 82.74(8) . . ?
C29 Er1 C2 150.69(8) . . ?
C30 Er1 Pb1 92.04(6) . . ?
C30 Er1 C33 82.78(8) . . ?
C30 Er1 C1 99.29(8) . . ?
C30 Er1 C34 90.14(8) . . ?
C30 Er1 C3 153.70(8) . . ?
C30 Er1 C29 32.01(8) . . ?
C30 Er1 C2 128.43(8) . . ?
C30 Er1 C4 133.71(8) . . ?
C30 Er1 C35 82.44(8) . . ?
C2 Er1 Pb1 64.03(5) . . ?
C2 Er1 C1 31.55(7) . . ?
C2 Er1 C34 125.41(8) . . ?
C31 Er1 Pb1 107.61(6) . . ?
C31 Er1 C36 84.57(9) . . ?
C31 Er1 C33 61.03(8) . . ?
C31 Er1 C32 32.37(8) . . ?
C31 Er1 C1 90.55(8) . . ?
C31 Er1 C34 82.25(8) . . ?
C31 Er1 C3 141.25(9) . . ?
C31 Er1 C29 62.10(9) . . ?
C31 Er1 C30 32.35(9) . . ?
C31 Er1 C2 109.44(8) . . ?
C31 Er1 C4 151.94(8) . . ?
C31 Er1 C35 92.03(9) . . ?
C4 Er1 Pb1 45.27(5) . . ?
C4 Er1 C33 143.24(8) . . ?
C4 Er1 C1 65.20(8) . . ?
C4 Er1 C34 125.81(8) . . ?
C4 Er1 C29 116.38(8) . . ?
C4 Er1 C2 56.73(8) . . ?
C35 Er1 Pb1 133.23(6) . . ?
C35 Er1 C33 60.89(8) . . ?
C35 Er1 C1 177.26(8) . . ?
C35 Er1 C34 31.71(8) . . ?
C35 Er1 C3 121.77(8) . . ?
C35 Er1 C29 61.16(8) . . ?
C35 Er1 C2 147.49(8) . . ?
C35 Er1 C4 112.07(8) . . ?
C34 Si4 C46 111.50(13) . . ?
C34 Si4 C49 104.82(12) . . ?
C52 Si4 C34 112.14(13) . . ?
C52 Si4 C46 116.13(15) . . ?
C52 Si4 C49 105.83(14) . . ?
C49 Si4 C46 105.35(14) . . ?
C1 Si1 C17 113.22(12) . . ?
C1 Si1 C21 110.68(12) . . ?
C1 Si1 C22 115.33(12) . . ?
C21 Si1 C17 102.38(12) . . ?
C21 Si1 C22 106.50(13) . . ?
C22 Si1 C17 107.73(12) . . ?
C43 Si3 C29 111.30(13) . . ?
C43 Si3 C40 106.58(15) . . ?
C29 Si3 C40 103.97(12) . . ?
C37 Si3 C43 112.80(14) . . ?
C37 Si3 C29 114.21(13) . . ?
C37 Si3 C40 107.20(14) . . ?
C4 Si2 C27 116.97(13) . . ?
C4 Si2 C28 107.77(13) . . ?
C4 Si2 C23 112.09(13) . . ?
C27 Si2 C23 108.48(16) . . ?
C28 Si2 C27 102.24(17) . . ?
C28 Si2 C23 108.60(14) . . ?
Er1 C36 H36 129.8 . . ?
C29 C36 Er1 76.87(15) . . ?
C29 C36 H36 112.0 . . ?
C35 C36 Er1 75.39(15) . . ?
C35 C36 H36 112.0 . . ?
C35 C36 C29 136.0(3) . . ?
Er1 C33 H33 135.2 . . ?
C32 C33 Er1 71.66(14) . . ?
C32 C33 H33 112.0 . . ?
C32 C33 C34 136.1(3) . . ?
C34 C33 Er1 77.52(15) . . ?
C34 C33 H33 112.0 . . ?
Er1 C32 H32 131.8 . . ?
C33 C32 Er1 76.35(15) . . ?
C33 C32 H32 113.0 . . ?
C31 C32 Er1 73.41(15) . . ?
C31 C32 C33 134.0(3) . . ?
C31 C32 H32 113.0 . . ?
Pb1 C1 Er1 79.21(7) . . ?
Si1 C1 Pb1 117.55(12) . . ?
Si1 C1 Er1 126.21(12) . . ?
C2 C1 Pb1 111.47(17) . . ?
C2 C1 Er1 72.33(14) . . ?
C2 C1 Si1 129.76(19) . . ?
Si4 C34 Er1 161.19(13) . . ?
C33 C34 Er1 71.09(14) . . ?
C33 C34 Si4 111.00(19) . . ?
C33 C34 C35 131.9(2) . . ?
C35 C34 Er1 70.03(14) . . ?
C35 C34 Si4 115.03(19) . . ?
C2 C3 Er1 75.75(14) . . ?
C2 C3 C11 120.9(2) . . ?
C2 C3 C4 119.5(2) . . ?
C11 C3 Er1 124.91(16) . . ?
C4 C3 Er1 74.09(14) . . ?
C4 C3 C11 119.5(2) . . ?
Si3 C43 H43 105.9 . . ?
C44 C43 Si3 113.0(2) . . ?
C44 C43 H43 105.9 . . ?
C44 C43 C45 109.4(3) . . ?
C45 C43 Si3 116.0(2) . . ?
C45 C43 H43 105.9 . . ?
Si3 C29 Er1 153.75(13) . . ?
C36 C29 Er1 70.99(14) . . ?
C36 C29 Si3 112.4(2) . . ?
C36 C29 C30 130.9(2) . . ?
C30 C29 Er1 72.24(15) . . ?
C30 C29 Si3 115.09(19) . . ?
C6 C5 C2 119.6(2) . . ?
C6 C5 C10 116.7(2) . . ?
C10 C5 C2 123.6(2) . . ?
Er1 C30 H30 138.9 . . ?
C29 C30 Er1 75.75(15) . . ?
C29 C30 H30 111.4 . . ?
C31 C30 Er1 72.34(15) . . ?
C31 C30 C29 137.2(3) . . ?
C31 C30 H30 111.4 . . ?
C19 C17 Si1 112.49(18) . . ?
C19 C17 C20 108.9(2) . . ?
C19 C17 C18 107.1(2) . . ?
C20 C17 Si1 109.79(18) . . ?
C20 C17 C18 108.0(2) . . ?
C18 C17 Si1 110.49(18) . . ?
Si4 C52 H52 105.9 . . ?
C53 C52 Si4 114.1(2) . . ?
C53 C52 H52 105.9 . . ?
C54 C52 Si4 113.4(2) . . ?
C54 C52 H52 105.9 . . ?
C54 C52 C53 110.9(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.0 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C1 C2 Er1 76.12(14) . . ?
C1 C2 C5 121.4(2) . . ?
C3 C2 Er1 72.36(14) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C5 119.7(2) . . ?
C5 C2 Er1 123.68(16) . . ?
C16 C11 C3 122.3(2) . . ?
C12 C11 C3 119.8(2) . . ?
C12 C11 C16 117.7(2) . . ?
Er1 C31 H31 134.4 . . ?
C32 C31 Er1 74.22(15) . . ?
C32 C31 C30 135.8(3) . . ?
C32 C31 H31 112.1 . . ?
C30 C31 Er1 75.30(15) . . ?
C30 C31 H31 112.1 . . ?
Si3 C37 H37 106.7 . . ?
C39 C37 Si3 114.1(2) . . ?
C39 C37 H37 106.7 . . ?
C39 C37 C38 108.1(3) . . ?
C38 C37 Si3 114.1(2) . . ?
C38 C37 H37 106.7 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.5 . . ?
C11 C16 H16 119.4 . . ?
C11 C16 C15 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
Si3 C40 H40 107.2 . . ?
C42 C40 Si3 111.5(2) . . ?
C42 C40 H40 107.2 . . ?
C42 C40 C41 109.6(3) . . ?
C41 C40 Si3 113.8(2) . . ?
C41 C40 H40 107.2 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Pb1 C4 Er1 81.03(8) . . ?
Si2 C4 Pb1 115.26(12) . . ?
Si2 C4 Er1 131.89(12) . . ?
C3 C4 Pb1 111.21(17) . . ?
C3 C4 Er1 73.64(14) . . ?
C3 C4 Si2 129.35(19) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C46 H46 105.7 . . ?
C48 C46 Si4 116.5(2) . . ?
C48 C46 H46 105.7 . . ?
C48 C46 C47 109.6(3) . . ?
C47 C46 Si4 112.9(2) . . ?
C47 C46 H46 105.7 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 O2B Li1 109.5(4) . . ?
C57 O2B C58B 113.4(6) . . ?
C58B O2B Li1 104.8(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C65A O6A Li2 105.7(4) . . ?
C64A O6A Li2 108.9(3) . . ?
C64A O6A C65A 109.2(5) . . ?
C61 O4B Li1 119.2(4) . . ?
C61 O4B C62B 110.5(6) . . ?
C62B O4B Li1 106.4(6) . . ?
O6A Li2 O6A 180.0 2_776 . ?
O8A Li2 O6A 115.24(13) . . ?
O8A Li2 O6A 115.24(13) 2_776 2_776 ?
O8A Li2 O6A 64.76(13) 2_776 . ?
O8A Li2 O6A 64.76(13) . 2_776 ?
O8A Li2 O8A 180.0 2_776 . ?
O8A Li2 O6B 75.74(14) . 2_776 ?
O8A Li2 O6B 104.26(14) 2_776 2_776 ?
O8A Li2 O8B 27.56(15) 2_776 2_776 ?
O8A Li2 O8B 152.44(15) . 2_776 ?
O8A Li2 O7B 45.17(16) 2_776 2_776 ?
O8A Li2 O7B 134.83(16) . 2_776 ?
O5A Li2 O6A 109.80(16) 2_776 . ?
O5A Li2 O6A 70.20(16) . . ?
O5A Li2 O6A 109.80(16) . 2_776 ?
O5A Li2 O6A 70.20(16) 2_776 2_776 ?
O5A Li2 O8A 71.72(16) 2_776 2_776 ?
O5A Li2 O8A 108.28(16) 2_776 . ?
O5A Li2 O8A 71.72(16) . . ?
O5A Li2 O8A 108.28(16) . 2_776 ?
O5A Li2 O6B 98.13(16) 2_776 2_776 ?
O5A Li2 O6B 81.87(16) . 2_776 ?
O5A Li2 O5A 180.0(3) 2_776 . ?
O5A Li2 O8B 134.03(17) . 2_776 ?
O5A Li2 O8B 45.97(17) 2_776 2_776 ?
O5A Li2 O7B 103.69(16) 2_776 2_776 ?
O5A Li2 O7B 76.31(16) . 2_776 ?
O8B Li2 O6B 112.88(14) . . ?
O8B Li2 O6B 67.12(14) 2_776 . ?
O5B Li2 O6B 72.89(15) . . ?
O5B Li2 O6B 107.11(15) 2_776 . ?
O5B Li2 O8B 73.08(16) . . ?
O5B Li2 O8B 106.92(16) 2_776 . ?
O5B Li2 O7B 108.80(15) . . ?
O5B Li2 O7B 71.20(15) 2_776 . ?
O7A Li2 O6A 71.23(15) 2_776 2_776 ?
O7A Li2 O6A 108.77(15) . 2_776 ?
O7A Li2 O6A 71.23(15) . . ?
O7A Li2 O6A 108.77(15) 2_776 . ?
O7A Li2 O8A 74.33(15) 2_776 2_776 ?
O7A Li2 O8A 105.67(15) . 2_776 ?
O7A Li2 O8A 105.67(15) 2_776 . ?
O7A Li2 O8A 74.33(15) . . ?
O7A Li2 O6B 37.30(14) 2_776 2_776 ?
O7A Li2 O6B 142.70(14) . 2_776 ?
O7A Li2 O5A 71.13(16) 2_776 . ?
O7A Li2 O5A 71.13(16) . 2_776 ?
O7A Li2 O5A 108.87(16) . . ?
O7A Li2 O5A 108.87(16) 2_776 2_776 ?
O7A Li2 O8B 85.71(15) . 2_776 ?
O7A Li2 O8B 94.28(15) 2_776 2_776 ?
O7A Li2 O7A 180.0 2_776 . ?
O7A Li2 O7B 32.25(15) 2_776 2_776 ?
O7A Li2 O7B 147.75(15) . 2_776 ?
O7B Li2 O6B 111.21(15) 2_776 . ?
O7B Li2 O6B 68.79(15) . . ?
O7B Li2 O8B 109.73(16) 2_776 . ?
O7B Li2 O8B 70.27(16) . . ?
H68A C68A H68B 108.9 . . ?
H68C C68A H68D 108.1 . . ?
O8A C68A H68A 110.8 . . ?
O8A C68A H68B 110.8 . . ?
O8A C68A C67A 104.8(4) . . ?
C69B C68A H68C 109.5 . . ?
C69B C68A H68D 109.5 . . ?
O7B C68A H68C 109.5 . . ?
O7B C68A H68D 109.5 . . ?
O7B C68A C69B 110.6(4) . . ?
C67A C68A H68A 110.8 . . ?
C67A C68A H68B 110.8 . . ?
O2B C57 H57C 110.8 . . ?
O2B C57 H57D 110.8 . . ?
O2B C57 C56B 104.6(5) . . ?
H57C C57 H57D 108.9 . . ?
H57A C57 H57B 108.6 . . ?
O2A C57 H57A 110.4 . . ?
O2A C57 H57B 110.4 . . ?
O2A C57 C58A 106.8(5) . . ?
C56B C57 H57C 110.8 . . ?
C56B C57 H57D 110.8 . . ?
C58A C57 H57A 110.4 . . ?
C58A C57 H57B 110.4 . . ?
O4B C61 H61C 111.6 . . ?
O4B C61 H61D 111.6 . . ?
O4B C61 C60B 101.0(5) . . ?
H61C C61 H61D 109.4 . . ?
H61A C61 H61B 108.6 . . ?
O4A C61 H61A 110.4 . . ?
O4A C61 H61B 110.4 . . ?
O4A C61 C62A 106.4(4) . . ?
C60B C61 H61C 111.6 . . ?
C60B C61 H61D 111.6 . . ?
C62A C61 H61A 110.4 . . ?
C62A C61 H61B 110.4 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C68A O8A Li2 110.4(3) . . ?
C69A O8A Li2 110.0(4) . . ?
C69A O8A C68A 113.9(4) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H70A C70A H70B 108.5 . . ?
H70C C70A H70D 108.6 . . ?
O5A C70A H70A 110.2 . . ?
O5A C70A H70B 110.2 . . ?
O5A C70A C69A 107.8(4) . . ?
O8B C70A H70C 110.4 . . ?
O8B C70A H70D 110.4 . . ?
O8B C70A C63B 106.5(4) . . ?
C69A C70A H70A 110.2 . . ?
C69A C70A H70B 110.2 . . ?
C63B C70A H70C 110.4 . . ?
C63B C70A H70D 110.4 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49 107.1 . . ?
C51 C49 Si4 112.1(2) . . ?
C51 C49 C50 108.9(3) . . ?
C51 C49 H49 107.1 . . ?
C50 C49 Si4 114.1(2) . . ?
C50 C49 H49 107.1 . . ?
C57 O2A Li1 119.2(3) . . ?
C56A O2A C57 112.3(5) . . ?
C56A O2A Li1 112.5(5) . . ?
C61 O4A Li1 115.4(3) . . ?
C61 O4A C60A 110.5(5) . . ?
C60A O4A Li1 109.7(4) . . ?
C26 C23 Si2 109.9(2) . . ?
C26 C23 C24 107.8(3) . . ?
C25 C23 Si2 111.8(2) . . ?
C25 C23 C26 108.3(3) . . ?
C25 C23 C24 108.3(3) . . ?
C24 C23 Si2 110.5(2) . . ?
H55A C55 H55B 108.4 . . ?
H55C C55 H55D 108.8 . . ?
O1A C55 H55A 110.0 . . ?
O1A C55 H55B 110.0 . . ?
O1A C55 C56A 108.4(5) . . ?
O1B C55 H55C 110.7 . . ?
O1B C55 H55D 110.7 . . ?
O1B C55 C62B 105.2(5) . . ?
C56A C55 H55A 110.0 . . ?
C56A C55 H55B 110.0 . . ?
C62B C55 H55C 110.7 . . ?
C62B C55 H55D 110.7 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Er1 C35 H35 133.7 . . ?
C36 C35 Er1 72.36(15) . . ?
C36 C35 C34 137.0(3) . . ?
C36 C35 H35 111.5 . . ?
C34 C35 Er1 78.26(15) . . ?
C34 C35 H35 111.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4B Li1 O2B 67.67(17) 2_677 . ?
O4B Li1 O2B 112.33(17) . . ?
O4B Li1 O4B 180.0 2_677 . ?
O4B Li1 O3B 107.4(2) . 2_677 ?
O4B Li1 O3B 72.6(2) . . ?
O4B Li1 O3B 72.6(2) 2_677 2_677 ?
O4B Li1 O3B 107.4(2) 2_677 . ?
O2A Li1 O2B 138.3(2) . 2_677 ?
O2A Li1 O2B 41.7(2) 2_677 2_677 ?
O2A Li1 O4B 85.10(18) . 2_677 ?
O2A Li1 O4B 94.90(18) 2_677 2_677 ?
O2A Li1 O2A 180.0 2_677 . ?
O2A Li1 O4A 70.36(15) 2_677 . ?
O2A Li1 O4A 109.64(15) . . ?
O2A Li1 O4A 109.64(15) 2_677 2_677 ?
O2A Li1 O4A 70.36(15) . 2_677 ?
O2A Li1 O1A 108.19(18) 2_677 . ?
O2A Li1 O1A 71.81(18) . . ?
O2A Li1 O1A 71.81(18) 2_677 2_677 ?
O2A Li1 O1A 108.19(18) . 2_677 ?
O2A Li1 O1B 30.21(18) 2_677 2_677 ?
O2A Li1 O1B 149.79(18) . 2_677 ?
O2A Li1 O3A 73.25(16) 2_677 2_677 ?
O2A Li1 O3A 73.25(16) . . ?
O2A Li1 O3A 106.75(16) 2_677 . ?
O2A Li1 O3A 106.76(16) . 2_677 ?
O2A Li1 O3B 81.10(16) . 2_677 ?
O2A Li1 O3B 98.90(16) 2_677 2_677 ?
O4A Li1 O2B 98.88(19) 2_677 2_677 ?
O4A Li1 O2B 81.12(19) . 2_677 ?
O4A Li1 O4A 180.0 2_677 . ?
O4A Li1 O1A 70.05(18) . . ?
O4A Li1 O1A 109.95(17) 2_677 . ?
O4A Li1 O1A 109.95(17) . 2_677 ?
O4A Li1 O1A 70.05(18) 2_677 2_677 ?
O4A Li1 O3A 70.48(16) . . ?
O4A Li1 O3A 109.52(17) . 2_677 ?
O4A Li1 O3A 109.52(17) 2_677 . ?
O4A Li1 O3A 70.48(16) 2_677 2_677 ?
O1A Li1 O2B 105.01(19) 2_677 2_677 ?
O1A Li1 O2B 74.99(19) . 2_677 ?
O1A Li1 O1A 180.0 2_677 . ?
O1B Li1 O2B 109.3(2) 2_677 . ?
O1B Li1 O2B 70.7(2) . . ?
O1B Li1 O4B 107.5(2) 2_677 . ?
O1B Li1 O4B 72.5(2) . . ?
O1B Li1 O1B 180.0 2_677 . ?
O1B Li1 O3B 70.03(16) 2_677 . ?
O1B Li1 O3B 70.03(16) . 2_677 ?
O1B Li1 O3B 109.97(16) 2_677 2_677 ?
O1B Li1 O3B 109.97(16) . . ?
O3A Li1 O2B 144.6(2) . 2_677 ?
O3A Li1 O2B 35.4(2) 2_677 2_677 ?
O3A Li1 O1A 67.31(16) 2_677 . ?
O3A Li1 O1A 112.69(16) 2_677 2_677 ?
O3A Li1 O1A 67.30(16) . 2_677 ?
O3A Li1 O1A 112.70(16) . . ?
O3A Li1 O3A 180.0(2) . 2_677 ?
O3B Li1 O2B 69.8(2) . . ?
O3B Li1 O2B 110.2(2) 2_677 . ?
O3B Li1 O3B 180.0 . 2_677 ?
C55 O1A Li1 110.7(3) . . ?
C55 O1A C62A 113.1(5) . . ?
C62A O1A Li1 109.9(4) . . ?
C55 O1B Li1 117.5(4) . . ?
C55 O1B C56B 117.0(5) . . ?
C56B O1B Li1 107.4(6) . . ?
C58A O3A Li1 106.4(4) . . ?
C59 O3A Li1 118.0(3) . . ?
C59 O3A C58A 110.0(5) . . ?
H66C C66A H66D 108.8 . . ?
H66A C66A H66B 109.2 . . ?
O6B C66A H66C 110.7 . . ?
O6B C66A H66D 110.7 . . ?
O6B C66A C67B 105.1(4) . . ?
O7A C66A H66A 111.2 . . ?
O7A C66A H66B 111.2 . . ?
O7A C66A C65A 102.6(4) . . ?
C65A C66A H66A 111.2 . . ?
C65A C66A H66B 111.2 . . ?
C67B C66A H66C 110.7 . . ?
C67B C66A H66D 110.7 . . ?
C66A O6B Li2 115.6(3) . . ?
C66A O6B C65B 108.8(5) . . ?
C65B O6B Li2 104.7(4) . . ?
C70A O5A Li2 114.3(3) . . ?
C63A O5A Li2 112.1(4) . . ?
C63A O5A C70A 115.5(4) . . ?
C70A O8B Li2 110.1(3) . . ?
C69B O8B Li2 111.3(4) . . ?
C69B O8B C70A 115.0(4) . . ?
C63B O5B Li2 110.9(5) . . ?
C63B O5B C64A 112.0(5) . . ?
C64A O5B Li2 123.9(3) . . ?
C66A O7A Li2 127.0(3) . . ?
C66A O7A C67A 110.4(4) . . ?
C67A O7A Li2 110.0(4) . . ?
O6A C65A C66A 116.3(5) . . ?
O6A C65A H65A 108.2 . . ?
O6A C65A H65B 108.2 . . ?
C66A C65A H65A 108.2 . . ?
C66A C65A H65B 108.2 . . ?
H65A C65A H65B 107.4 . . ?
C66A C67B H67A 110.6 . . ?
C66A C67B H67B 110.6 . . ?
H67A C67B H67B 108.7 . . ?
O7B C67B C66A 105.8(5) . . ?
O7B C67B H67A 110.6 . . ?
O7B C67B H67B 110.6 . . ?
C68A C69B H69A 109.6 . . ?
C68A C69B H69B 109.6 . . ?
O8B C69B C68A 110.1(5) . . ?
O8B C69B H69A 109.6 . . ?
O8B C69B H69B 109.6 . . ?
H69A C69B H69B 108.2 . . ?
O5A C63A H63A 110.5 . . ?
O5A C63A H63B 110.5 . . ?
O5A C63A C64A 106.3(5) . . ?
H63A C63A H63B 108.7 . . ?
C64A C63A H63A 110.5 . . ?
C64A C63A H63B 110.5 . . ?
O8A C69A C70A 111.5(5) . . ?
O8A C69A H69C 109.3 . . ?
O8A C69A H69D 109.3 . . ?
C70A C69A H69C 109.3 . . ?
C70A C69A H69D 109.3 . . ?
H69C C69A H69D 108.0 . . ?
C70A C63B H63C 109.4 . . ?
C70A C63B H63D 109.4 . . ?
O5B C63B C70A 111.4(6) . . ?
O5B C63B H63C 109.4 . . ?
O5B C63B H63D 109.4 . . ?
H63C C63B H63D 108.0 . . ?
C68A O7B Li2 112.9(3) . . ?
C68A O7B C67B 116.5(4) . . ?
C67B O7B Li2 111.9(4) . . ?
C68A C67A H67C 109.4 . . ?
C68A C67A H67D 109.4 . . ?
O7A C67A C68A 110.9(5) . . ?
O7A C67A H67C 109.4 . . ?
O7A C67A H67D 109.4 . . ?
H67C C67A H67D 108.0 . . ?
O6B C65B H65C 107.8 . . ?
O6B C65B H65D 107.8 . . ?
O6B C65B C64A 117.9(5) . . ?
H65C C65B H65D 107.2 . . ?
C64A C65B H65C 107.8 . . ?
C64A C65B H65D 107.8 . . ?
O6A C64A C63A 105.5(4) . . ?
O6A C64A H64A 110.6 . . ?
O6A C64A H64B 110.6 . . ?
O5B C64A C65B 102.6(4) . . ?
O5B C64A H64C 111.2 . . ?
O5B C64A H64D 111.2 . . ?
C63A C64A H64A 110.6 . . ?
C63A C64A H64B 110.6 . . ?
C65B C64A H64C 111.2 . . ?
C65B C64A H64D 111.2 . . ?
H64C C64A H64D 109.2 . . ?
H64A C64A H64B 108.8 . . ?
C60B O3B Li1 104.7(5) . . ?
C59 O3B Li1 124.6(4) . . ?
C59 O3B C60B 108.9(5) . . ?
O2A C56A C55 110.4(6) . . ?
O2A C56A H56A 109.6 . . ?
O2A C56A H56B 109.6 . . ?
C55 C56A H56A 109.6 . . ?
C55 C56A H56B 109.6 . . ?
H56A C56A H56B 108.1 . . ?
C57 C56B O1B 107.5(6) . . ?
C57 C56B H56C 110.2 . . ?
C57 C56B H56D 110.2 . . ?
O1B C56B H56C 110.2 . . ?
O1B C56B H56D 110.2 . . ?
H56C C56B H56D 108.5 . . ?
C57 C58A H58A 108.5 . . ?
C57 C58A H58B 108.5 . . ?
O3A C58A C57 114.9(5) . . ?
O3A C58A H58A 108.5 . . ?
O3A C58A H58B 108.5 . . ?
H58A C58A H58B 107.5 . . ?
C61 C60B H60A 109.0 . . ?
C61 C60B H60B 109.0 . . ?
O3B C60B C61 113.0(6) . . ?
O3B C60B H60A 109.0 . . ?
O3B C60B H60B 109.0 . . ?
H60A C60B H60B 107.8 . . ?
O4A C60A H60C 109.4 . . ?
O4A C60A H60D 109.4 . . ?
O4A C60A C59 111.2(5) . . ?
H60C C60A H60D 108.0 . . ?
C59 C60A H60C 109.4 . . ?
C59 C60A H60D 109.4 . . ?
O2B C58B H58C 109.1 . . ?
O2B C58B H58D 109.1 . . ?
O2B C58B C59 112.5(5) . . ?
H58C C58B H58D 107.8 . . ?
C59 C58B H58C 109.1 . . ?
C59 C58B H58D 109.1 . . ?
O3A C59 C60A 105.1(4) . . ?
O3A C59 H59A 110.7 . . ?
O3A C59 H59B 110.7 . . ?
O3B C59 C58B 101.3(5) . . ?
O3B C59 H59C 111.5 . . ?
O3B C59 H59D 111.5 . . ?
C60A C59 H59A 110.7 . . ?
C60A C59 H59B 110.7 . . ?
C58B C59 H59C 111.5 . . ?
C58B C59 H59D 111.5 . . ?
H59A C59 H59B 108.8 . . ?
H59C C59 H59D 109.3 . . ?
C61 C62A H62A 109.7 . . ?
C61 C62A H62B 109.7 . . ?
O1A C62A C61 109.6(5) . . ?
O1A C62A H62A 109.7 . . ?
O1A C62A H62B 109.7 . . ?
H62A C62A H62B 108.2 . . ?
O4B C62B H62C 108.6 . . ?
O4B C62B H62D 108.6 . . ?
C55 C62B O4B 114.5(7) . . ?
C55 C62B H62C 108.6 . . ?
C55 C62B H62D 108.6 . . ?
H62C C62B H62D 107.6 . . ?

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 Er1 -70.35(11) . . . . ?
Pb1 C1 C2 C3 -9.9(3) . . . . ?
Pb1 C1 C2 C5 168.43(17) . . . . ?
Er1 C36 C29 Si3 152.13(15) . . . . ?
Er1 C36 C29 C30 -43.5(3) . . . . ?
Er1 C36 C35 C34 49.2(3) . . . . ?
Er1 C33 C32 C31 50.0(3) . . . . ?
Er1 C33 C34 Si4 160.09(14) . . . . ?
Er1 C33 C34 C35 -37.6(3) . . . . ?
Er1 C32 C31 C30 48.0(3) . . . . ?
Er1 C1 C2 C3 60.4(2) . . . . ?
Er1 C1 C2 C5 -121.2(2) . . . . ?
Er1 C34 C35 C36 -47.4(3) . . . . ?
Er1 C3 C2 C1 -62.4(2) . . . . ?
Er1 C3 C2 C5 119.2(2) . . . . ?
Er1 C3 C11 C16 16.1(4) . . . . ?
Er1 C3 C11 C12 -169.1(2) . . . . ?
Er1 C3 C4 Pb1 73.25(11) . . . . ?
Er1 C3 C4 Si2 -131.2(2) . . . . ?
Er1 C29 C30 C31 -42.6(3) . . . . ?
Er1 C30 C31 C32 -47.7(3) . . . . ?
Si4 C34 C35 Er1 -160.36(15) . . . . ?
Si4 C34 C35 C36 152.2(3) . . . . ?
Si1 C1 C2 Er1 122.8(2) . . . . ?
Si1 C1 C2 C3 -176.79(19) . . . . ?
Si1 C1 C2 C5 1.6(4) . . . . ?
Si3 C29 C30 Er1 -152.86(16) . . . . ?
Si3 C29 C30 C31 164.5(3) . . . . ?
C36 C29 C30 Er1 43.1(3) . . . . ?
C36 C29 C30 C31 0.5(5) . . . . ?
C33 C32 C31 Er1 -51.0(3) . . . . ?
C33 C32 C31 C30 -3.0(5) . . . . ?
C33 C34 C35 Er1 37.9(3) . . . . ?
C33 C34 C35 C36 -9.5(5) . . . . ?
C32 C33 C34 Er1 46.0(3) . . . . ?
C32 C33 C34 Si4 -153.9(3) . . . . ?
C32 C33 C34 C35 8.4(5) . . . . ?
C34 Si4 C52 C53 -163.0(2) . . . . ?
C34 Si4 C52 C54 68.8(3) . . . . ?
C34 C33 C32 Er1 -47.7(3) . . . . ?
C34 C33 C32 C31 2.3(5) . . . . ?
C3 C11 C16 C15 173.2(3) . . . . ?
C3 C11 C12 C13 -171.9(3) . . . . ?
C43 Si3 C29 Er1 -82.1(3) . . . . ?
C43 Si3 C29 C36 -174.22(19) . . . . ?
C43 Si3 C29 C30 18.8(2) . . . . ?
C43 Si3 C37 C39 45.1(3) . . . . ?
C43 Si3 C37 C38 -79.8(2) . . . . ?
C29 Si3 C43 C44 -168.1(2) . . . . ?
C29 Si3 C43 C45 64.5(3) . . . . ?
C29 Si3 C37 C39 -83.3(2) . . . . ?
C29 Si3 C37 C38 151.8(2) . . . . ?
C29 C36 C35 Er1 -52.6(3) . . . . ?
C29 C36 C35 C34 -3.4(5) . . . . ?
C29 C30 C31 Er1 43.6(3) . . . . ?
C29 C30 C31 C32 -4.1(6) . . . . ?
C5 C6 C7 C8 2.2(4) . . . . ?
C17 Si1 C1 Pb1 -70.32(16) . . . . ?
C17 Si1 C1 Er1 -167.23(13) . . . . ?
C17 Si1 C1 C2 95.9(2) . . . . ?
C52 Si4 C34 Er1 -75.0(5) . . . . ?
C52 Si4 C34 C33 -167.85(19) . . . . ?
C52 Si4 C34 C35 26.6(2) . . . . ?
C6 C5 C2 Er1 -170.16(18) . . . . ?
C6 C5 C2 C1 -76.2(3) . . . . ?
C6 C5 C2 C3 102.1(3) . . . . ?
C6 C5 C10 C9 2.9(4) . . . . ?
C9 C8 C7 C6 0.9(4) . . . . ?
C2 C3 C11 C16 110.0(3) . . . . ?
C2 C3 C11 C12 -75.2(3) . . . . ?
C2 C3 C4 Pb1 10.3(3) . . . . ?
C2 C3 C4 Er1 -62.9(2) . . . . ?
C2 C3 C4 Si2 165.84(19) . . . . ?
C2 C5 C6 C7 175.3(2) . . . . ?
C2 C5 C10 C9 -176.3(2) . . . . ?
C11 C3 C2 Er1 -122.4(2) . . . . ?
C11 C3 C2 C1 175.2(2) . . . . ?
C11 C3 C2 C5 -3.2(3) . . . . ?
C11 C3 C4 Pb1 -165.26(17) . . . . ?
C11 C3 C4 Er1 121.5(2) . . . . ?
C11 C3 C4 Si2 -9.7(4) . . . . ?
C11 C16 C15 C14 -0.6(5) . . . . ?
C37 Si3 C43 C44 62.0(3) . . . . ?
C37 Si3 C43 C45 -65.4(3) . . . . ?
C37 Si3 C29 Er1 47.1(4) . . . . ?
C37 Si3 C29 C36 -45.1(2) . . . . ?
C37 Si3 C29 C30 147.93(19) . . . . ?
C10 C5 C6 C7 -4.0(4) . . . . ?
C10 C5 C2 Er1 9.1(3) . . . . ?
C10 C5 C2 C1 103.0(3) . . . . ?
C10 C5 C2 C3 -78.7(3) . . . . ?
C10 C9 C8 C7 -2.0(4) . . . . ?
C8 C9 C10 C5 0.0(4) . . . . ?
C16 C11 C12 C13 3.1(4) . . . . ?
C16 C15 C14 C13 1.6(5) . . . . ?
C40 Si3 C43 C44 -55.3(3) . . . . ?
C40 Si3 C43 C45 177.2(2) . . . . ?
C40 Si3 C29 Er1 163.6(3) . . . . ?
C40 Si3 C29 C36 71.4(2) . . . . ?
C40 Si3 C29 C30 -95.6(2) . . . . ?
C40 Si3 C37 C39 162.1(2) . . . . ?
C40 Si3 C37 C38 37.2(3) . . . . ?
C21 Si1 C1 Pb1 43.97(16) . . . . ?
C21 Si1 C1 Er1 -52.94(17) . . . . ?
C21 Si1 C1 C2 -149.8(2) . . . . ?
C4 C3 C2 Er1 62.1(2) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C4 C3 C2 C5 -178.7(2) . . . . ?
C4 C3 C11 C16 -74.5(3) . . . . ?
C4 C3 C11 C12 100.3(3) . . . . ?
C46 Si4 C34 Er1 57.2(5) . . . . ?
C46 Si4 C34 C33 -35.7(2) . . . . ?
C46 Si4 C34 C35 158.8(2) . . . . ?
C46 Si4 C52 C53 67.2(3) . . . . ?
C46 Si4 C52 C54 -61.1(3) . . . . ?
C27 Si2 C4 Pb1 -150.50(17) . . . . ?
C27 Si2 C4 Er1 -49.5(2) . . . . ?
C27 Si2 C4 C3 54.8(3) . . . . ?
O2B C57 C56B O1B 71.5(7) . . . . ?
O2B C58B C59 O3B 57.5(7) . . . . ?
C14 C13 C12 C11 -2.2(5) . . . . ?
O4B C61 C60B O3B 60.5(7) . . . . ?
Li2 O6A C65A C66A -40.1(6) . . . . ?
Li2 O6A C64A C63A -49.4(4) . . . . ?
Li2 O8A C69A C70A -45.9(5) . . . . ?
Li2 O6B C65B C64A 42.4(6) . . . . ?
Li2 O5A C63A C64A -50.6(5) . . . . ?
Li2 O8B C69B C68A 44.1(5) . . . . ?
Li2 O5B C63B C70A 54.3(6) . . . . ?
Li2 O5B C64A C65B 28.9(5) . . . . ?
Li2 O7A C67A C68A -54.0(6) . . . . ?
C68A O8A C69A C70A 78.7(6) . . . . ?
C57 O2B C58B C59 73.2(8) . . . . ?
C57 O2A C56A C55 -88.5(7) . . . . ?
C61 O4B C62B C55 81.6(10) . . . . ?
C61 O4A C60A C59 -81.7(6) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
O8A C68A C67A O7A 59.8(6) . . . . ?
C70A O5A C63A C64A 82.8(6) . . . . ?
C70A O8B C69B C68A -82.0(6) . . . . ?
C28 Si2 C4 Pb1 -36.11(17) . . . . ?
C28 Si2 C4 Er1 64.93(19) . . . . ?
C28 Si2 C4 C3 169.2(2) . . . . ?
C49 Si4 C34 Er1 170.7(4) . . . . ?
C49 Si4 C34 C33 77.8(2) . . . . ?
C49 Si4 C34 C35 -87.7(2) . . . . ?
C49 Si4 C52 C53 -49.2(3) . . . . ?
C49 Si4 C52 C54 -177.5(2) . . . . ?
O2A C57 C58A O3A -49.9(8) . . . . ?
O4A C61 C62A O1A -60.1(6) . . . . ?
O4A C60A C59 O3A -56.2(6) . . . . ?
C23 Si2 C4 Pb1 83.33(16) . . . . ?
C23 Si2 C4 Er1 -175.63(15) . . . . ?
C23 Si2 C4 C3 -71.4(3) . . . . ?
C55 O1A C62A C61 -79.7(7) . . . . ?
C55 O1B C56B C57 80.3(9) . . . . ?
C35 C36 C29 Er1 52.1(3) . . . . ?
C35 C36 C29 Si3 -155.8(3) . . . . ?
C35 C36 C29 C30 8.6(5) . . . . ?
C22 Si1 C1 Pb1 164.94(13) . . . . ?
C22 Si1 C1 Er1 68.03(18) . . . . ?
C22 Si1 C1 C2 -28.9(3) . . . . ?
Li1 O2B C57 C56B -50.3(6) . . . . ?
Li1 O2B C58B C59 -46.1(6) . . . . ?
Li1 O4B C61 C60B -40.1(5) . . . . ?
Li1 O4B C62B C55 -49.1(9) . . . . ?
Li1 O2A C56A C55 49.4(7) . . . . ?
Li1 O4A C60A C59 46.6(5) . . . . ?
Li1 O1A C62A C61 44.5(6) . . . . ?
Li1 O1B C56B C57 -54.4(6) . . . . ?
Li1 O3A C58A C57 42.9(7) . . . . ?
Li1 O3A C59 C60A 38.7(5) . . . . ?
Li1 O3B C60B C61 -50.9(6) . . . . ?
Li1 O3B C59 C58B -42.2(6) . . . . ?
O1A C55 C56A O2A -57.5(7) . . . . ?
O1B C55 C62B O4B 54.8(9) . . . . ?
C66A O6B C65B C64A -81.8(7) . . . . ?
C66A O7A C67A C68A 90.9(6) . . . . ?
C66A C67B O7B Li2 49.3(4) . . . . ?
C66A C67B O7B C68A -82.6(5) . . . . ?
O6B C66A C67B O7B -63.1(5) . . . . ?
O6B C65B C64A O5B -48.2(7) . . . . ?
O5A C70A C69A O8A 56.4(6) . . . . ?
O5A C63A C64A O6A 68.3(5) . . . . ?
O8B C70A C63B O5B -58.4(7) . . . . ?
O7A C66A C65A O6A 46.5(6) . . . . ?
C65A O6A C64A C63A -164.3(5) . . . . ?
C65A C66A O7A Li2 -30.3(5) . . . . ?
C65A C66A O7A C67A -167.8(5) . . . . ?
C67B C66A O6B Li2 45.8(4) . . . . ?
C67B C66A O6B C65B 163.3(5) . . . . ?
C69B C68A O7B Li2 40.7(4) . . . . ?
C69B C68A O7B C67B 172.1(5) . . . . ?
C69A C70A O5A Li2 -38.2(4) . . . . ?
C69A C70A O5A C63A -170.5(5) . . . . ?
C63B C70A O8B Li2 33.2(5) . . . . ?
C63B C70A O8B C69B 159.9(5) . . . . ?
C63B O5B C64A C65B 166.2(5) . . . . ?
O7B C68A C69B O8B -57.3(6) . . . . ?
C67A C68A O8A Li2 -36.0(4) . . . . ?
C67A C68A O8A C69A -160.3(5) . . . . ?
C64A O6A C65A C66A 77.0(6) . . . . ?
C64A O5B C63B C70A -88.7(6) . . . . ?
C56A C55 O1A Li1 36.7(5) . . . . ?
C56A C55 O1A C62A 160.5(6) . . . . ?
C58A C57 O2A Li1 31.3(5) . . . . ?
C58A C57 O2A C56A 166.0(6) . . . . ?
C58A O3A C59 C60A 160.9(5) . . . . ?
C60B O3B C59 C58B -166.5(6) . . . . ?
C58B O2B C57 C56B -166.9(7) . . . . ?
C59 O3A C58A C57 -86.0(8) . . . . ?
C59 O3B C60B C61 84.5(7) . . . . ?
C62A C61 O4A Li1 45.9(5) . . . . ?
C62A C61 O4A C60A 171.1(5) . . . . ?
C62B O4B C61 C60B -163.7(7) . . . . ?
C62B C55 O1B Li1 -32.9(7) . . . . ?
C62B C55 O1B C56B -163.0(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 52 electrons were 
found in a volume of 165Å^3 in 1 void. 
This is consistent with the presence of 
0.5[C7H8] per formula unit 
which account for 50.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 165.4 51.9 '0.5 toluene'

_smtbx_masks_void_probe_radius   1.7
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_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_lmm137_repr
_database_code_depnum_ccdc_archive 'CCDC 2067572'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
; Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H97 La Li O Pb Si4'
_chemical_formula_sum            'C58 H97 La Li O Pb Si4'
_chemical_formula_weight         1275.75
_chemical_absolute_configuration unk
_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'
La La -0.2871 2.4523 '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'
Pb Pb -3.3944 10.1111 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4752(3)
_cell_length_b                   13.6204(2)
_cell_length_c                   16.9090(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.420(2)
_cell_angle_gamma                90
_cell_volume                     3061.59(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93308
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.1305
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1302
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0450
1 0 0 0.0450
2 -4 -5 0.1450
-2 4 5 0.1120
-5 -4 5 0.3300
3 2 -3 0.3430

_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.073
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
 1643 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                14247
_reflns_number_total             15998
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Flack x determined using 5912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         15998
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.025
_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)+(0.0727P)²+7.3248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B,H15} of C15, {H16A,H16B,H16} of C16, All C(H,H)
  groups
 At 1.5 times of:
  {H45D,H45E,H45F} of C45A, {H49D,H49E,H49F} of C49B, {H51D,H51E,H51F} of
  C51A, {H48D,H48E,H48F} of C48B, {H46D,H46E,H46F} of C46A, {H40D,H40E,H40F} of
  C40B, {H25D,H25E,H25F} of C25A, {H23D,H23E,H23F} of C23A, {H26D,H26E,H26F} of
  C26A, {H42D,H42E,H42F} of C42A, {H24D,H24E,H24F} of C24A, {H27D,H27E,H27F} of
  C27A, {H36D,H36E,H36F} of C36B, {H37D,H37E,H37F} of C37B, {H39D,H39E,H39F} of
  C39B, {H37A,H37B,H37C} of C37A, {H40A,H40B,H40C} of C40A, {H39A,H39B,H39C} of
  C39A, {H49A,H49B,H49C} of C49A, {H36A,H36B,H36C} of C36A, {H42A,H42B,H42C} of
  C42B, {H23A,H23B,H23C} of C23B, {H45A,H45B,H45C} of C45B, {H25A,H25B,H25C} of
  C25B, {H24A,H24B,H24C} of C24B, {H48A,H48B,H48C} of C48A, {H46A,H46B,H46C} of
  C46B, {H26A,H26B,H26C} of C26B, {H27A,H27B,H27C} of C27B, {H0AA,H0AB,H0AC} of
  C0AA, {H51A,H51B,H51C} of C51B, {H20A,H20B,H20C} of C20, {H21A,H21B,H21C} of
  C21, {H18A,H18B,H18C} of C18, {H43A,H43B,H43C} of C43, {H19A,H19B,H19C} of
  C19, {H22A,H22B,H22C} of C22, {H1AA,H1AB,H1AC} of C1AA
2. Restrained distances
 O1-C52A \\sim O1-C52B
 with sigma of 0.02
 O1-C55A \\sim O1-C55B
 with sigma of 0.02
 C52A-C53A \\sim C52B-C53B
 with sigma of 0.02
 C53A-C54A \\sim C53B-C54B
 with sigma of 0.02
 C55A-C54A \\sim C55B-C54B
 with sigma of 0.02
 O1-C53A \\sim O1-C53B
 with sigma of 0.04
 O1-C54A \\sim O1-C54B
 with sigma of 0.04
 C52A-C54A \\sim C52B-C54B
 with sigma of 0.04
 C53A-C55A \\sim C53B-C55B
 with sigma of 0.04
3. Rigid bond restraints
 Si3A, C38A, C39A, C40A, Si3B, C35B, C36B, C37B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C52B, C53B, C54B, C55B, C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3B, C38B, C39B, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14A, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13A, C14A, C15, C16, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3A \\sim C38A \\sim C39A \\sim C40A \\sim Si3B \\sim C35B \\sim C36B \\sim
C37B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1 \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C52A \\sim C53A \\sim C54A
\\sim C55A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3B \\sim C38B \\sim C39B \\sim C40B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C14A \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C13A \\sim C14A \\sim C15 \\sim C16 \\sim C12A \\sim C11A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C14A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C52A, C53A, C54A, C55A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H8B(0.5) H8A(0.5) H15A(0.5) H15B(0.5) H15(0.5) H16A(0.5) H16B(0.5)
 H16(0.5) H41(0.5) H41A(0.5) Si2B(0.5) Si3A(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 H1AC(0.5) C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) C12A(0.5) H12A(0.5)
 C13A(0.5) H13A(0.5) C14A(0.5) H14A(0.5) C22B(0.5) C23B(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C24B(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C25B(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) C26B(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
 C27B(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C35A(0.5) H35A(0.5) C36A(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40A(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C44B(0.5) H44B(0.5) C45B(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46B(0.5)
 H46A(0.5) H46B(0.5) H46C(0.5) C47A(0.5) H47A(0.5) C48A(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C49A(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50B(0.5)
 H50B(0.5) C51B(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52B(0.5) H52A(0.5)
 H52B(0.5) C53B(0.5) H53A(0.5) H53B(0.5) C54B(0.5) H54A(0.5) H54B(0.5)
 C55B(0.5) H55A(0.5) H55B(0.5) Si2A(0.5) Si3B(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) C12B(0.5)
 H12B(0.5) C13B(0.5) H13B(0.5) C14B(0.5) H14B(0.5) C22A(0.5) C23A(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5) C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
 C25A(0.5) H25D(0.5) H25E(0.5) H25F(0.5) C26A(0.5) H26D(0.5) H26E(0.5)
 H26F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C35B(0.5) H35B(0.5)
 C36B(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C37B(0.5) H37D(0.5) H37E(0.5)
 H37F(0.5) C38B(0.5) H38B(0.5) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5)
 C40B(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C42A(0.5) H42D(0.5) H42E(0.5)
 H42F(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45D(0.5) H45E(0.5) H45F(0.5)
 C46A(0.5) H46D(0.5) H46E(0.5) H46F(0.5) C47B(0.5) H47B(0.5) C48B(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) C49B(0.5) H49D(0.5) H49E(0.5) H49F(0.5)
 C50A(0.5) H50A(0.5) C51A(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C52A(0.5)
 H52C(0.5) H52D(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5) H54C(0.5)
 H54D(0.5) C55A(0.5) H55C(0.5) H55D(0.5)
7.a Ternary CH refined with riding coordinates:
 C41(H41), C41(H41A), C35A(H35A), C38A(H38A), C44B(H44B), C47A(H47A),
 C50B(H50B), C35B(H35B), C38B(H38B), C44A(H44A), C47B(H47B), C50A(H50A)
7.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C52B(H52A,H52B), C53B(H53A,H53B), C54B(H54A,
 H54B), C55B(H55A,H55B), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D),
 C55A(H55C,H55D)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8B), C8(H8A), C15(H15), C16(H16), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C14A(H14A), C9B(H9B), C10B(H10B), C12B(H12B), C13B(H13B),
 C14B(H14B)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C1AA(H1AA,H1AB,H1AC),
 C23B(H23A,H23B,H23C), C24B(H24A,H24B,H24C), C25B(H25A,H25B,H25C), C26B(H26A,
 H26B,H26C), C27B(H27A,H27B,H27C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C),
 C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C42B(H42A,H42B,H42C), C45B(H45A,
 H45B,H45C), C46B(H46A,H46B,H46C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C),
 C51B(H51A,H51B,H51C), C0AA(H0AA,H0AB,H0AC), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C39B(H39D,H39E,H39F), C40B(H40D,
 H40E,H40F), C42A(H42D,H42E,H42F), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F),
 C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C51A(H51D,H51E,H51F)
;
_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 0.41184(2) 0.45884(3) 0.66487(2) 0.03233(10) Uani 1 1 d . . . . .
La1 La 0.26633(4) 0.62111(3) 0.74155(3) 0.02695(11) Uani 1 1 d . . . . .
Si1 Si 0.5487(2) 0.5066(2) 0.85728(18) 0.0404(7) Uani 1 1 d . . . . .
Si4 Si 0.0166(3) 0.8142(2) 0.79865(18) 0.0463(8) Uani 1 1 d . . . . .
O1 O 0.3815(6) 0.1833(5) 0.7852(5) 0.0417(17) Uani 1 1 d D U . . .
C1 C 0.4224(7) 0.4748(6) 0.8014(5) 0.0279(17) Uani 1 1 d . . . . .
C2 C 0.3324(7) 0.4507(7) 0.8296(5) 0.0319(17) Uani 1 1 d . . . . .
C3 C 0.2448(8) 0.4240(7) 0.7733(7) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.2532(8) 0.4208(8) 0.6891(7) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.3244(8) 0.4535(9) 0.9177(6) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.3443(9) 0.3711(8) 0.9663(8) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.362450 0.311260 0.943516 0.048 Uiso 1 1 calc R . . . .
C7 C 0.3383(8) 0.3744(9) 1.0475(7) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.354321 0.317631 1.079782 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3099(10) 0.4577(12) 1.0810(7) 0.058(3) Uani 1 1 d . . . . .
H8B H 0.320651 0.467089 1.137459 0.069 Uiso 0.5 1 calc R . P A -1
H8A H 0.285197 0.454735 1.130497 0.069 Uiso 0.5 1 calc R . P B -2
C15 C 0.0401(10) 0.2786(11) 0.8510(8) 0.053(3) Uani 1 1 d . U . . .
H15A H 0.048313 0.278521 0.910290 0.064 Uiso 0.5 1 calc R . P C -1
H15B H 0.025973 0.210217 0.832698 0.064 Uiso 0.5 1 calc R . P C -1
H15 H 0.016055 0.213277 0.842291 0.064 Uiso 0.5 1 calc R . P D -2
C16 C 0.1309(10) 0.3077(10) 0.8288(8) 0.050(3) Uani 1 1 d . U . . .
H16A H 0.151429 0.255212 0.794341 0.060 Uiso 0.5 1 calc R . P E -1
H16B H 0.181754 0.309198 0.878186 0.060 Uiso 0.5 1 calc R . P E -1
H16 H 0.175678 0.256389 0.820213 0.060 Uiso 0.5 1 calc R . P F -2
C17 C 0.6328(8) 0.3945(8) 0.8860(6) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.6589(10) 0.3435(10) 0.8123(8) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.596902 0.325872 0.776293 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.697821 0.283999 0.828507 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.698955 0.387863 0.784417 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.5803(11) 0.3187(13) 0.9313(9) 0.074(5) Uani 1 1 d . . . . .
H19A H 0.567499 0.347074 0.981956 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.623351 0.260669 0.942494 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.516322 0.299590 0.898627 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.7287(11) 0.4260(11) 0.9384(9) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.764319 0.472918 0.909236 0.104 Uiso 1 1 calc GR . . . .
H20B H 0.771478 0.368410 0.953055 0.104 Uiso 1 1 calc GR . . . .
H20C H 0.712892 0.457024 0.987139 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.5457(14) 0.5784(13) 0.9521(10) 0.093(7) Uani 1 1 d . . . . .
H21A H 0.502571 0.636213 0.940032 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.614023 0.599478 0.974680 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.518945 0.536888 0.991060 0.139 Uiso 1 1 calc GR . . . .
C22 C 0.6158(10) 0.5833(10) 0.7929(11) 0.072(5) Uani 1 1 d . . . . .
H22A H 0.612874 0.551754 0.740462 0.108 Uiso 1 1 calc GR . . . .
H22B H 0.686197 0.590804 0.818180 0.108 Uiso 1 1 calc GR . . . .
H22C H 0.583926 0.648115 0.785825 0.108 Uiso 1 1 calc GR . . . .
C28 C 0.3148(8) 0.7575(8) 0.6349(7) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.2082(7) 0.7616(7) 0.6310(6) 0.0317(19) Uani 1 1 d . . . . .
H29 H 0.174622 0.757952 0.577128 0.038 Uiso 1 1 calc R . . . .
C30 C 0.1391(7) 0.7694(6) 0.6845(6) 0.0298(18) Uani 1 1 d . . . . .
H30 H 0.072148 0.771590 0.656230 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1402(9) 0.7749(7) 0.7687(6) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.2225(11) 0.7753(7) 0.8333(6) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.200395 0.780947 0.883640 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3276(13) 0.7695(7) 0.8420(8) 0.064(5) Uani 1 1 d . . . . .
H33 H 0.358991 0.769382 0.896554 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3989(11) 0.7638(8) 0.7873(9) 0.056(4) Uani 1 1 d . . . . .
H34 H 0.466472 0.763639 0.814479 0.067 Uiso 1 1 calc R . . . .
C35 C 0.3930(8) 0.7584(7) 0.7035(8) 0.046(3) Uani 1 1 d . . . . .
H35 H 0.457759 0.754142 0.688424 0.055 Uiso 1 1 calc R . . . .
C41 C 0.3309(11) 0.6596(12) 0.4695(8) 0.062(4) Uani 1 1 d . . . . .
H41 H 0.353950 0.599539 0.501260 0.075 Uiso 0.5 1 calc R . P G -2
H41A H 0.351130 0.603749 0.507044 0.075 Uiso 0.5 1 calc R . P H -1
C43 C 0.2202(12) 0.6465(14) 0.4375(8) 0.075(5) Uani 1 1 d . . . . .
H43A H 0.195776 0.702785 0.403799 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.182774 0.641897 0.482399 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.210343 0.586153 0.405550 0.113 Uiso 1 1 calc GR . . . .
Li1 Li 0.3597(18) 0.3171(13) 0.7650(15) 0.055(5) Uani 1 1 d . . . . .
Si2B Si 0.1626(5) 0.3598(6) 0.6156(4) 0.0391(14) Uani 0.5 1 d . . P I -2
Si3A Si 0.3666(8) 0.7814(8) 0.5452(6) 0.0277(18) Uani 0.5 1 d . U P J -2
C1AA C -0.185(2) 0.812(2) 0.7486(19) 0.051(6) Uani 0.5 1 d . . P K -2
H1AA H -0.191820 0.822644 0.804892 0.077 Uiso 0.5 1 calc GR . P K -2
H1AB H -0.242057 0.772421 0.722438 0.077 Uiso 0.5 1 calc GR . P K -2
H1AC H -0.185639 0.875688 0.721388 0.077 Uiso 0.5 1 calc GR . P K -2
C9A C 0.317(2) 0.5490(18) 1.0429(14) 0.042(5) Uani 0.5 1 d . . P L -2
H9A H 0.314638 0.609494 1.070483 0.050 Uiso 0.5 1 calc R . P L -2
C10A C 0.326(2) 0.5448(15) 0.9627(13) 0.034(5) Uani 0.5 1 d . . P L -2
H10A H 0.334519 0.604649 0.935617 0.041 Uiso 0.5 1 calc R . P L -2
C11A C 0.161(2) 0.3942(18) 0.8187(14) 0.029(4) Uani 0.5 1 d . U P M -2
C12A C 0.1036(11) 0.464(2) 0.8489(10) 0.036(3) Uani 0.5 1 d . U P M -2
H12A H 0.122462 0.531264 0.847942 0.043 Uiso 0.5 1 calc R . P M -2
C13A C 0.0191(17) 0.4381(19) 0.8804(14) 0.047(5) Uani 0.5 1 d . U P M -2
H13A H -0.020541 0.486735 0.900799 0.057 Uiso 0.5 1 calc R . P M -2
C14A C -0.007(2) 0.339(2) 0.8818(14) 0.051(5) Uani 0.5 1 d . U P M -2
H14A H -0.061730 0.319321 0.906922 0.061 Uiso 0.5 1 calc R . P M -2
C22B C 0.0384(16) 0.4275(18) 0.6003(14) 0.044(5) Uani 0.5 1 d . . P I -2
C23B C -0.036(2) 0.382(2) 0.6509(18) 0.058(6) Uani 0.5 1 d . . P I -2
H23A H -0.039427 0.311053 0.642192 0.086 Uiso 0.5 1 calc GR . P I -2
H23B H -0.102625 0.411052 0.634708 0.086 Uiso 0.5 1 calc GR . P I -2
H23C H -0.012227 0.395728 0.707772 0.086 Uiso 0.5 1 calc GR . P I -2
C24B C 0.054(2) 0.534(2) 0.6285(19) 0.056(7) Uani 0.5 1 d . . P I -2
H24A H 0.067031 0.535680 0.687196 0.085 Uiso 0.5 1 calc GR . P I -2
H24B H -0.005742 0.572400 0.608356 0.085 Uiso 0.5 1 calc GR . P I -2
H24C H 0.112400 0.561333 0.607919 0.085 Uiso 0.5 1 calc GR . P I -2
C25B C -0.007(2) 0.428(2) 0.5099(14) 0.061(8) Uani 0.5 1 d . . P I -2
H25A H 0.040279 0.460466 0.479755 0.092 Uiso 0.5 1 calc GR . P I -2
H25B H -0.070700 0.463831 0.501853 0.092 Uiso 0.5 1 calc GR . P I -2
H25C H -0.018179 0.360437 0.490922 0.092 Uiso 0.5 1 calc GR . P I -2
C26B C 0.220(2) 0.369(2) 0.5215(17) 0.046(6) Uani 0.5 1 d . . P I -2
H26A H 0.237552 0.437686 0.512707 0.069 Uiso 0.5 1 calc GR . P I -2
H26B H 0.172090 0.345627 0.475710 0.069 Uiso 0.5 1 calc GR . P I -2
H26C H 0.281346 0.328801 0.527321 0.069 Uiso 0.5 1 calc GR . P I -2
C27B C 0.133(3) 0.224(3) 0.624(2) 0.061(8) Uani 0.5 1 d . . P I -2
H27A H 0.195520 0.187607 0.639240 0.091 Uiso 0.5 1 calc GR . P I -2
H27B H 0.098275 0.200496 0.571741 0.091 Uiso 0.5 1 calc GR . P I -2
H27C H 0.089421 0.215139 0.664233 0.091 Uiso 0.5 1 calc GR . P I -2
C35A C 0.504(3) 0.802(3) 0.558(2) 0.048(8) Uani 0.5 1 d . . P J -2
H35A H 0.518239 0.813105 0.502183 0.058 Uiso 0.5 1 calc R . P J -2
C36A C 0.549(2) 0.8922(19) 0.606(2) 0.045(6) Uani 0.5 1 d . . P J -2
H36A H 0.543430 0.883746 0.662355 0.067 Uiso 0.5 1 calc GR . P J -2
H36B H 0.512878 0.951404 0.584814 0.067 Uiso 0.5 1 calc GR . P J -2
H36C H 0.620412 0.898629 0.600626 0.067 Uiso 0.5 1 calc GR . P J -2
C37A C 0.568(3) 0.712(3) 0.5887(15) 0.047(8) Uani 0.5 1 d . . P J -2
H37A H 0.633439 0.716077 0.571196 0.070 Uiso 0.5 1 calc GR . P J -2
H37B H 0.533120 0.652095 0.567107 0.070 Uiso 0.5 1 calc GR . P J -2
H37C H 0.577080 0.710465 0.647355 0.070 Uiso 0.5 1 calc GR . P J -2
C38A C 0.2959(18) 0.8931(19) 0.4975(14) 0.031(4) Uani 0.5 1 d . U P J -2
H38A H 0.224137 0.872830 0.481230 0.037 Uiso 0.5 1 calc R . P J -2
C39A C 0.296(2) 0.9805(17) 0.5528(17) 0.040(5) Uani 0.5 1 d . U P J -2
H39A H 0.365105 0.995600 0.577610 0.060 Uiso 0.5 1 calc GR . P J -2
H39B H 0.255856 0.965122 0.594630 0.060 Uiso 0.5 1 calc GR . P J -2
H39C H 0.266687 1.037381 0.521900 0.060 Uiso 0.5 1 calc GR . P J -2
C40A C 0.333(2) 0.9315(18) 0.4205(16) 0.042(5) Uani 0.5 1 d . U P J -2
H40A H 0.288455 0.984195 0.396428 0.064 Uiso 0.5 1 calc GR . P J -2
H40B H 0.332203 0.877631 0.381977 0.064 Uiso 0.5 1 calc GR . P J -2
H40C H 0.401690 0.956878 0.434611 0.064 Uiso 0.5 1 calc GR . P J -2
C42B C 0.400(3) 0.674(3) 0.408(2) 0.047(8) Uani 0.5 1 d . . P J -2
H42A H 0.410183 0.610522 0.383007 0.071 Uiso 0.5 1 calc GR . P J -2
H42B H 0.465146 0.698819 0.435249 0.071 Uiso 0.5 1 calc GR . P J -2
H42C H 0.370043 0.720560 0.367523 0.071 Uiso 0.5 1 calc GR . P J -2
C44B C 0.0212(17) 0.957(2) 0.7788(18) 0.043(5) Uani 0.5 1 d . . P N -2
H44B H -0.037153 0.987244 0.799224 0.051 Uiso 0.5 1 calc R . P N -2
C45B C 0.0051(19) 0.973(2) 0.6840(18) 0.058(7) Uani 0.5 1 d . . P N -2
H45A H 0.067298 0.957346 0.663870 0.087 Uiso 0.5 1 calc GR . P N -2
H45B H -0.012630 1.042153 0.671943 0.087 Uiso 0.5 1 calc GR . P N -2
H45C H -0.049357 0.930820 0.658139 0.087 Uiso 0.5 1 calc GR . P N -2
C46B C 0.113(2) 1.0107(19) 0.815(2) 0.071(9) Uani 0.5 1 d . . P N -2
H46A H 0.114307 1.017436 0.873174 0.107 Uiso 0.5 1 calc GR . P N -2
H46B H 0.113573 1.076045 0.791052 0.107 Uiso 0.5 1 calc GR . P N -2
H46C H 0.173095 0.974297 0.805916 0.107 Uiso 0.5 1 calc GR . P N -2
C47A C -0.0149(15) 0.7474(17) 0.8924(13) 0.038(4) Uani 0.5 1 d . . P N -2
H47A H 0.035858 0.773537 0.937297 0.046 Uiso 0.5 1 calc R . P N -2
C48A C -0.1179(17) 0.776(2) 0.9166(15) 0.052(6) Uani 0.5 1 d . . P N -2
H48A H -0.120311 0.847196 0.924412 0.078 Uiso 0.5 1 calc GR . P N -2
H48B H -0.125478 0.742558 0.966596 0.078 Uiso 0.5 1 calc GR . P N -2
H48C H -0.172565 0.756195 0.874046 0.078 Uiso 0.5 1 calc GR . P N -2
C49A C 0.001(2) 0.6396(18) 0.8966(18) 0.055(7) Uani 0.5 1 d . . P N -2
H49A H 0.006708 0.614584 0.843197 0.083 Uiso 0.5 1 calc GR . P N -2
H49B H -0.055976 0.608124 0.915655 0.083 Uiso 0.5 1 calc GR . P N -2
H49C H 0.063110 0.625040 0.933743 0.083 Uiso 0.5 1 calc GR . P N -2
C50B C -0.0859(18) 0.7581(19) 0.7441(15) 0.040(5) Uani 0.5 1 d . . P K -2
H50B H -0.076121 0.758931 0.686686 0.047 Uiso 0.5 1 calc R . P K -2
C51B C -0.095(2) 0.6484(18) 0.7686(18) 0.058(7) Uani 0.5 1 d . . P K -2
H51A H -0.029858 0.615623 0.769483 0.087 Uiso 0.5 1 calc GR . P K -2
H51B H -0.146103 0.615725 0.729713 0.087 Uiso 0.5 1 calc GR . P K -2
H51C H -0.113909 0.645040 0.821999 0.087 Uiso 0.5 1 calc GR . P K -2
C52B C 0.386(2) 0.1232(16) 0.8577(13) 0.054(5) Uani 0.5 1 d D U P O -2
H52A H 0.322568 0.128020 0.879409 0.064 Uiso 0.5 1 calc R . P O -2
H52B H 0.442141 0.145380 0.899458 0.064 Uiso 0.5 1 calc R . P O -2
C53B C 0.404(3) 0.0182(15) 0.8325(15) 0.058(6) Uani 0.5 1 d D U P O -2
H53A H 0.457163 -0.013658 0.871418 0.070 Uiso 0.5 1 calc R . P O -2
H53B H 0.341517 -0.020975 0.828597 0.070 Uiso 0.5 1 calc R . P O -2
C54B C 0.436(4) 0.0273(19) 0.753(2) 0.087(8) Uani 0.5 1 d D U P O -2
H54A H 0.509421 0.017663 0.758034 0.104 Uiso 0.5 1 calc R . P O -2
H54B H 0.401643 -0.022745 0.715749 0.104 Uiso 0.5 1 calc R . P O -2
C55B C 0.409(3) 0.1236(18) 0.7239(16) 0.068(7) Uani 0.5 1 d D U P O -2
H55A H 0.466322 0.153802 0.703214 0.082 Uiso 0.5 1 calc R . P O -2
H55B H 0.351673 0.119354 0.679021 0.082 Uiso 0.5 1 calc R . P O -2
Si2A Si 0.1638(5) 0.3999(5) 0.5865(4) 0.0312(12) Uani 0.5 1 d . . P I -1
Si3B Si 0.3474(9) 0.7622(9) 0.5239(7) 0.033(2) Uani 0.5 1 d . U P J -1
C0AA C -0.1232(19) 0.681(2) 0.6871(18) 0.055(6) Uani 0.5 1 d . . P N -1
H0AA H -0.060262 0.645339 0.685462 0.082 Uiso 0.5 1 calc GR . P N -1
H0AB H -0.166576 0.676095 0.634748 0.082 Uiso 0.5 1 calc GR . P N -1
H0AC H -0.157628 0.651525 0.728199 0.082 Uiso 0.5 1 calc GR . P N -1
C9B C 0.262(2) 0.5316(19) 1.0264(16) 0.043(5) Uani 0.5 1 d . . P L -1
H9B H 0.226661 0.583654 1.046750 0.052 Uiso 0.5 1 calc R . P L -1
C10B C 0.2665(19) 0.5289(14) 0.9472(13) 0.032(4) Uani 0.5 1 d . . P L -1
H10B H 0.231710 0.576271 0.911748 0.039 Uiso 0.5 1 calc R . P L -1
C11B C 0.1383(17) 0.4015(17) 0.7869(13) 0.024(4) Uani 0.5 1 d . . P M -1
C12B C 0.0525(13) 0.4528(16) 0.7587(11) 0.035(4) Uani 0.5 1 d . . P M -1
H12B H 0.058214 0.509559 0.727019 0.043 Uiso 0.5 1 calc R . P M -1
C13B C -0.0436(15) 0.4265(15) 0.7737(14) 0.042(5) Uani 0.5 1 d . . P M -1
H13B H -0.100904 0.465274 0.753990 0.051 Uiso 0.5 1 calc R . P M -1
C14B C -0.0520(17) 0.3426(18) 0.8180(15) 0.046(5) Uani 0.5 1 d . U P M -1
H14B H -0.116492 0.323722 0.828571 0.055 Uiso 0.5 1 calc R . P M -1
C22A C 0.1146(16) 0.2697(16) 0.5830(13) 0.037(4) Uani 0.5 1 d . . P I -1
C23A C 0.0179(18) 0.2592(17) 0.623(2) 0.056(7) Uani 0.5 1 d . . P I -1
H23D H 0.036990 0.259092 0.681223 0.083 Uiso 0.5 1 calc GR . P I -1
H23E H -0.016348 0.197544 0.605411 0.083 Uiso 0.5 1 calc GR . P I -1
H23F H -0.027451 0.314496 0.606492 0.083 Uiso 0.5 1 calc GR . P I -1
C24A C 0.082(2) 0.234(2) 0.4984(16) 0.064(8) Uani 0.5 1 d . . P I -1
H24D H 0.053301 0.168328 0.499354 0.097 Uiso 0.5 1 calc GR . P I -1
H24E H 0.139913 0.232811 0.470366 0.097 Uiso 0.5 1 calc GR . P I -1
H24F H 0.030812 0.279172 0.470481 0.097 Uiso 0.5 1 calc GR . P I -1
C25A C 0.188(3) 0.199(2) 0.6303(18) 0.050(6) Uani 0.5 1 d . . P I -1
H25D H 0.203873 0.221740 0.686026 0.075 Uiso 0.5 1 calc GR . P I -1
H25E H 0.250048 0.197342 0.606882 0.075 Uiso 0.5 1 calc GR . P I -1
H25F H 0.158340 0.133737 0.628599 0.075 Uiso 0.5 1 calc GR . P I -1
C26A C 0.0563(15) 0.4860(15) 0.5592(13) 0.038(4) Uani 0.5 1 d . . P I -1
H26D H -0.000452 0.464292 0.584363 0.056 Uiso 0.5 1 calc GR . P I -1
H26E H 0.036146 0.486717 0.500801 0.056 Uiso 0.5 1 calc GR . P I -1
H26F H 0.076686 0.552148 0.577948 0.056 Uiso 0.5 1 calc GR . P I -1
C27A C 0.239(2) 0.406(2) 0.5020(17) 0.040(6) Uani 0.5 1 d . . P I -1
H27D H 0.267685 0.472322 0.500009 0.060 Uiso 0.5 1 calc GR . P I -1
H27E H 0.194902 0.392529 0.451120 0.060 Uiso 0.5 1 calc GR . P I -1
H27F H 0.293288 0.357890 0.510814 0.060 Uiso 0.5 1 calc GR . P I -1
C35B C 0.2674(17) 0.871(2) 0.4746(16) 0.035(5) Uani 0.5 1 d . U P J -1
H35B H 0.197704 0.844664 0.459654 0.042 Uiso 0.5 1 calc R . P J -1
C36B C 0.298(2) 0.900(2) 0.3982(18) 0.048(6) Uani 0.5 1 d . U P J -1
H36D H 0.270379 0.964180 0.381672 0.072 Uiso 0.5 1 calc GR . P J -1
H36E H 0.273589 0.850939 0.356980 0.072 Uiso 0.5 1 calc GR . P J -1
H36F H 0.372030 0.902505 0.405071 0.072 Uiso 0.5 1 calc GR . P J -1
C37B C 0.2576(18) 0.958(2) 0.5302(16) 0.043(5) Uani 0.5 1 d . U P J -1
H37D H 0.322766 0.991489 0.543382 0.065 Uiso 0.5 1 calc GR . P J -1
H37E H 0.236422 0.934531 0.579496 0.065 Uiso 0.5 1 calc GR . P J -1
H37F H 0.207486 1.004498 0.503171 0.065 Uiso 0.5 1 calc GR . P J -1
C38B C 0.489(2) 0.787(2) 0.5266(15) 0.033(5) Uani 0.5 1 d . U P J -1
H38B H 0.496662 0.796515 0.469145 0.039 Uiso 0.5 1 calc R . P J -1
C39B C 0.561(2) 0.703(2) 0.5562(17) 0.038(5) Uani 0.5 1 d . U P J -1
H39D H 0.614101 0.698636 0.522568 0.056 Uiso 0.5 1 calc GR . P J -1
H39E H 0.523884 0.640958 0.552852 0.056 Uiso 0.5 1 calc GR . P J -1
H39F H 0.592406 0.714856 0.611911 0.056 Uiso 0.5 1 calc GR . P J -1
C40B C 0.527(2) 0.882(2) 0.5665(18) 0.045(6) Uani 0.5 1 d . U P J -1
H40D H 0.512820 0.882934 0.621525 0.068 Uiso 0.5 1 calc GR . P J -1
H40E H 0.492573 0.937433 0.536563 0.068 Uiso 0.5 1 calc GR . P J -1
H40F H 0.599511 0.887647 0.567273 0.068 Uiso 0.5 1 calc GR . P J -1
C42A C 0.380(3) 0.639(3) 0.391(2) 0.050(9) Uani 0.5 1 d . . P J -1
H42D H 0.344499 0.677967 0.346422 0.074 Uiso 0.5 1 calc GR . P J -1
H42E H 0.374272 0.569366 0.377819 0.074 Uiso 0.5 1 calc GR . P J -1
H42F H 0.450991 0.658303 0.401510 0.074 Uiso 0.5 1 calc GR . P J -1
C44A C 0.010(2) 0.948(2) 0.8165(13) 0.046(6) Uani 0.5 1 d . . P N -1
H44A H -0.059295 0.964063 0.826003 0.055 Uiso 0.5 1 calc R . P N -1
C45A C 0.0828(18) 0.9792(14) 0.8872(13) 0.043(5) Uani 0.5 1 d . . P N -1
H45D H 0.071779 0.941229 0.934200 0.065 Uiso 0.5 1 calc GR . P N -1
H45E H 0.073157 1.049208 0.897084 0.065 Uiso 0.5 1 calc GR . P N -1
H45F H 0.151438 0.968229 0.877044 0.065 Uiso 0.5 1 calc GR . P N -1
C46A C 0.030(2) 1.002(2) 0.7400(15) 0.050(6) Uani 0.5 1 d . . P N -1
H46D H 0.096755 0.984641 0.729039 0.075 Uiso 0.5 1 calc GR . P N -1
H46E H 0.025788 1.072790 0.748119 0.075 Uiso 0.5 1 calc GR . P N -1
H46F H -0.021104 0.982060 0.694493 0.075 Uiso 0.5 1 calc GR . P N -1
C47B C 0.0426(19) 0.8133(17) 0.9174(14) 0.045(5) Uani 0.5 1 d . . P N -1
H47B H 0.106756 0.850127 0.934404 0.054 Uiso 0.5 1 calc R . P N -1
C48B C -0.040(3) 0.871(3) 0.9471(16) 0.077(10) Uani 0.5 1 d . . P N -1
H48D H -0.045316 0.936556 0.922071 0.115 Uiso 0.5 1 calc GR . P N -1
H48E H -0.024282 0.878532 1.005434 0.115 Uiso 0.5 1 calc GR . P N -1
H48F H -0.104303 0.836725 0.932823 0.115 Uiso 0.5 1 calc GR . P N -1
C49B C 0.0582(18) 0.7094(19) 0.9537(12) 0.046(5) Uani 0.5 1 d . . P N -1
H49D H 0.001529 0.667415 0.931016 0.069 Uiso 0.5 1 calc GR . P N -1
H49E H 0.061966 0.713189 1.011977 0.069 Uiso 0.5 1 calc GR . P N -1
H49F H 0.120827 0.681631 0.941106 0.069 Uiso 0.5 1 calc GR . P N -1
C50A C -0.1004(14) 0.7874(18) 0.7072(13) 0.031(4) Uani 0.5 1 d . . P N -1
H50A H -0.078722 0.815843 0.658207 0.038 Uiso 0.5 1 calc R . P N -1
C51A C -0.2013(16) 0.841(2) 0.7149(15) 0.038(5) Uani 0.5 1 d . . P N -1
H51D H -0.233425 0.808115 0.755603 0.058 Uiso 0.5 1 calc GR . P N -1
H51E H -0.246419 0.839244 0.663220 0.058 Uiso 0.5 1 calc GR . P N -1
H51F H -0.187096 0.909551 0.730749 0.058 Uiso 0.5 1 calc GR . P N -1
C52A C 0.3169(15) 0.1181(13) 0.8253(13) 0.037(4) Uani 0.5 1 d D U P O -1
H52C H 0.244995 0.126214 0.802024 0.044 Uiso 0.5 1 calc R . P O -1
H52D H 0.325905 0.131187 0.883589 0.044 Uiso 0.5 1 calc R . P O -1
C53A C 0.355(2) 0.0164(14) 0.8082(19) 0.053(6) Uani 0.5 1 d D U P O -1
H53C H 0.350179 -0.029159 0.853095 0.064 Uiso 0.5 1 calc R . P O -1
H53D H 0.316179 -0.011081 0.758221 0.064 Uiso 0.5 1 calc R . P O -1
C54A C 0.462(2) 0.0356(16) 0.7997(17) 0.053(5) Uani 0.5 1 d D U P O -1
H54C H 0.505441 0.041089 0.852823 0.064 Uiso 0.5 1 calc R . P O -1
H54D H 0.488571 -0.017206 0.768665 0.064 Uiso 0.5 1 calc R . P O -1
C55A C 0.4566(17) 0.1283(16) 0.7569(17) 0.047(5) Uani 0.5 1 d D U P O -1
H55C H 0.522020 0.162963 0.767830 0.057 Uiso 0.5 1 calc R . P O -1
H55D H 0.438881 0.117278 0.698443 0.057 Uiso 0.5 1 calc R . P O -1


_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 La1 3.3530(6) . ?
Pb1 C1 2.300(9) . ?
Pb1 C4 2.300(10) . ?
Pb1 Li1 2.73(2) . ?
La1 C1 2.953(8) . ?
La1 C2 2.823(9) . ?
La1 C3 2.762(9) . ?
La1 C4 2.865(10) . ?
La1 C28 2.741(9) . ?
La1 C29 2.699(9) . ?
La1 C30 2.721(9) . ?
La1 C31 2.783(10) . ?
La1 C32 2.732(10) . ?
La1 C33 2.682(10) . ?
La1 C34 2.668(11) . ?
La1 C35 2.680(10) . ?
Si1 C1 1.858(10) . ?
Si1 C17 1.917(10) . ?
Si1 C21 1.885(14) . ?
Si1 C22 1.849(16) . ?
Si4 C31 1.895(11) . ?
Si4 C44B 1.97(3) . ?
Si4 C47A 1.93(2) . ?
Si4 C50B 1.71(2) . ?
Si4 C44A 1.85(3) . ?
Si4 C47B 1.98(2) . ?
Si4 C50A 2.052(19) . ?
O1 Li1 1.87(2) . ?
O1 C52B 1.47(2) . ?
O1 C55B 1.41(2) . ?
O1 C52A 1.483(18) . ?
O1 C55A 1.40(2) . ?
C1 C2 1.412(13) . ?
C1 Li1 2.35(2) . ?
C2 C3 1.437(14) . ?
C2 C5 1.510(13) . ?
C2 Li1 2.18(2) . ?
C3 C4 1.447(16) . ?
C3 Li1 2.15(2) . ?
C3 C11A 1.52(3) . ?
C3 C11B 1.52(2) . ?
C4 Li1 2.26(3) . ?
C4 Si2B 1.797(11) . ?
C4 Si2A 1.964(13) . ?
C5 C6 1.392(15) . ?
C5 C10A 1.46(2) . ?
C5 C10B 1.43(2) . ?
C6 C7 1.390(17) . ?
C7 C8 1.35(2) . ?
C8 C9A 1.41(3) . ?
C8 C9B 1.44(3) . ?
C15 C16 1.394(16) . ?
C15 C14A 1.21(3) . ?
C15 C14B 1.55(3) . ?
C16 C11A 1.27(3) . ?
C16 C11B 1.47(3) . ?
C17 C18 1.518(15) . ?
C17 C19 1.527(17) . ?
C17 C20 1.505(16) . ?
C28 C29 1.428(14) . ?
C28 C35 1.433(16) . ?
C28 Si3A 1.800(16) . ?
C28 Si3B 1.997(17) . ?
C29 C30 1.404(13) . ?
C30 C31 1.424(13) . ?
C31 C32 1.423(16) . ?
C32 C33 1.40(2) . ?
C33 C34 1.44(2) . ?
C34 C35 1.41(2) . ?
C41 C43 1.51(2) . ?
C41 Si3A 2.10(2) . ?
C41 C42B 1.51(5) . ?
C41 Si3B 1.67(2) . ?
C41 C42A 1.60(4) . ?
Si2B C22B 1.89(2) . ?
Si2B C26B 1.88(3) . ?
Si2B C27B 1.90(4) . ?
Si3A C35A 1.85(4) . ?
Si3A C38A 1.90(2) . ?
C1AA C50B 1.54(4) . ?
C9A C10A 1.38(3) . ?
C11A C12A 1.37(4) . ?
C12A C13A 1.38(3) . ?
C13A C14A 1.39(4) . ?
C22B C23B 1.55(4) . ?
C22B C24B 1.53(4) . ?
C22B C25B 1.55(3) . ?
C35A C36A 1.54(4) . ?
C35A C37A 1.54(5) . ?
C38A C39A 1.51(3) . ?
C38A C40A 1.56(4) . ?
C44B C45B 1.60(4) . ?
C44B C46B 1.49(4) . ?
C47A C48A 1.56(3) . ?
C47A C49A 1.48(3) . ?
C50B C51B 1.56(4) . ?
C52B C53B 1.52(2) . ?
C53B C54B 1.48(3) . ?
C54B C55B 1.43(3) . ?
Si2A C22A 1.89(2) . ?
Si2A C26A 1.86(2) . ?
Si2A C27A 1.88(3) . ?
Si3B C35B 1.94(3) . ?
Si3B C38B 1.94(3) . ?
C0AA C50A 1.51(4) . ?
C9B C10B 1.35(3) . ?
C11B C12B 1.37(3) . ?
C12B C13B 1.41(3) . ?
C13B C14B 1.38(3) . ?
C22A C23A 1.57(4) . ?
C22A C24A 1.50(3) . ?
C22A C25A 1.51(3) . ?
C35B C36B 1.47(4) . ?
C35B C37B 1.53(4) . ?
C38B C39B 1.54(4) . ?
C38B C40B 1.50(4) . ?
C44A C45A 1.48(3) . ?
C44A C46A 1.55(4) . ?
C47B C48B 1.52(3) . ?
C47B C49B 1.54(3) . ?
C50A C51A 1.57(3) . ?
C52A C53A 1.52(2) . ?
C53A C54A 1.50(3) . ?
C54A C55A 1.45(3) . ?

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 La1 59.6(2) . . ?
C1 Pb1 C4 75.5(4) . . ?
C1 Pb1 Li1 54.9(5) . . ?
C4 Pb1 La1 57.3(3) . . ?
C4 Pb1 Li1 52.4(6) . . ?
Li1 Pb1 La1 90.0(4) . . ?
C1 La1 Pb1 42.18(17) . . ?
C2 La1 Pb1 60.52(18) . . ?
C2 La1 C1 28.2(3) . . ?
C2 La1 C4 51.6(3) . . ?
C3 La1 Pb1 61.4(2) . . ?
C3 La1 C1 50.9(3) . . ?
C3 La1 C2 29.8(3) . . ?
C3 La1 C4 29.7(3) . . ?
C3 La1 C31 127.8(3) . . ?
C4 La1 Pb1 42.5(2) . . ?
C4 La1 C1 57.8(3) . . ?
C28 La1 Pb1 88.6(2) . . ?
C28 La1 C1 116.7(3) . . ?
C28 La1 C2 144.7(3) . . ?
C28 La1 C3 146.1(3) . . ?
C28 La1 C4 116.8(4) . . ?
C28 La1 C31 79.4(3) . . ?
C29 La1 Pb1 108.7(2) . . ?
C29 La1 C1 145.6(3) . . ?
C29 La1 C2 168.2(3) . . ?
C29 La1 C3 142.7(3) . . ?
C29 La1 C4 117.7(3) . . ?
C29 La1 C28 30.4(3) . . ?
C29 La1 C30 30.0(3) . . ?
C29 La1 C31 57.6(3) . . ?
C29 La1 C32 77.5(3) . . ?
C30 La1 Pb1 136.6(2) . . ?
C30 La1 C1 173.8(3) . . ?
C30 La1 C2 157.4(3) . . ?
C30 La1 C3 135.2(3) . . ?
C30 La1 C4 126.4(3) . . ?
C30 La1 C28 57.8(3) . . ?
C30 La1 C31 30.0(3) . . ?
C30 La1 C32 56.5(3) . . ?
C31 La1 Pb1 166.3(2) . . ?
C31 La1 C1 150.6(3) . . ?
C31 La1 C2 132.9(3) . . ?
C31 La1 C4 139.4(3) . . ?
C32 La1 Pb1 157.0(3) . . ?
C32 La1 C1 122.2(3) . . ?
C32 La1 C2 114.3(3) . . ?
C32 La1 C3 126.7(3) . . ?
C32 La1 C4 154.1(4) . . ?
C32 La1 C28 87.1(4) . . ?
C32 La1 C31 29.9(3) . . ?
C33 La1 Pb1 127.1(4) . . ?
C33 La1 C1 99.4(3) . . ?
C33 La1 C2 104.4(3) . . ?
C33 La1 C3 129.9(4) . . ?
C33 La1 C4 155.6(3) . . ?
C33 La1 C28 79.9(4) . . ?
C33 La1 C29 85.9(3) . . ?
C33 La1 C30 77.0(3) . . ?
C33 La1 C31 57.4(4) . . ?
C33 La1 C32 30.0(5) . . ?
C34 La1 Pb1 100.7(4) . . ?
C34 La1 C1 89.2(3) . . ?
C34 La1 C2 107.9(3) . . ?
C34 La1 C3 137.6(3) . . ?
C34 La1 C4 142.0(4) . . ?
C34 La1 C28 58.5(4) . . ?
C34 La1 C29 77.8(3) . . ?
C34 La1 C30 85.1(3) . . ?
C34 La1 C31 78.6(4) . . ?
C34 La1 C32 58.1(5) . . ?
C34 La1 C33 31.2(5) . . ?
C34 La1 C35 30.6(5) . . ?
C35 La1 Pb1 86.1(3) . . ?
C35 La1 C1 96.2(3) . . ?
C35 La1 C2 122.8(3) . . ?
C35 La1 C3 144.7(3) . . ?
C35 La1 C4 126.8(4) . . ?
C35 La1 C28 30.6(3) . . ?
C35 La1 C29 57.5(3) . . ?
C35 La1 C30 77.7(3) . . ?
C35 La1 C31 86.8(3) . . ?
C35 La1 C32 78.8(4) . . ?
C35 La1 C33 59.0(5) . . ?
C1 Si1 C17 113.4(4) . . ?
C1 Si1 C21 114.1(7) . . ?
C21 Si1 C17 106.9(6) . . ?
C22 Si1 C1 109.1(5) . . ?
C22 Si1 C17 105.9(6) . . ?
C22 Si1 C21 106.8(10) . . ?
C31 Si4 C44B 100.3(9) . . ?
C31 Si4 C47A 114.0(7) . . ?
C31 Si4 C47B 104.6(8) . . ?
C31 Si4 C50A 110.4(6) . . ?
C47A Si4 C44B 128.3(12) . . ?
C50B Si4 C31 113.4(8) . . ?
C50B Si4 C44B 113.1(11) . . ?
C50B Si4 C47A 88.1(11) . . ?
C44A Si4 C31 112.8(10) . . ?
C44A Si4 C47B 81.1(10) . . ?
C44A Si4 C50A 104.3(10) . . ?
C47B Si4 C50A 138.6(10) . . ?
C52B O1 Li1 132.9(13) . . ?
C55B O1 Li1 118.6(13) . . ?
C55B O1 C52B 108.2(14) . . ?
C52A O1 Li1 125.5(11) . . ?
C55A O1 Li1 124.0(12) . . ?
C55A O1 C52A 110.2(13) . . ?
Pb1 C1 La1 78.3(2) . . ?
Pb1 C1 Li1 72.0(6) . . ?
Si1 C1 Pb1 115.7(4) . . ?
Si1 C1 La1 124.0(4) . . ?
Si1 C1 Li1 127.3(7) . . ?
C2 C1 Pb1 113.7(6) . . ?
C2 C1 La1 70.8(5) . . ?
C2 C1 Si1 130.4(7) . . ?
C2 C1 Li1 65.5(7) . . ?
Li1 C1 La1 108.7(7) . . ?
C1 C2 La1 81.0(5) . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 C5 122.1(9) . . ?
C1 C2 Li1 78.5(8) . . ?
C3 C2 La1 72.8(5) . . ?
C3 C2 C5 118.4(9) . . ?
C3 C2 Li1 69.2(9) . . ?
C5 C2 La1 115.6(6) . . ?
C5 C2 Li1 124.0(9) . . ?
Li1 C2 La1 119.0(7) . . ?
C2 C3 La1 77.4(5) . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 Li1 72.1(9) . . ?
C2 C3 C11A 109.3(12) . . ?
C2 C3 C11B 130.0(12) . . ?
C4 C3 La1 79.1(6) . . ?
C4 C3 Li1 75.1(9) . . ?
C4 C3 C11A 132.3(12) . . ?
C4 C3 C11B 111.8(12) . . ?
Li1 C3 La1 123.2(7) . . ?
C11A C3 La1 117.9(10) . . ?
C11A C3 Li1 117.1(12) . . ?
C11B C3 La1 110.9(10) . . ?
C11B C3 Li1 125.5(12) . . ?
Pb1 C4 La1 80.2(3) . . ?
C3 C4 Pb1 113.2(7) . . ?
C3 C4 La1 71.2(5) . . ?
C3 C4 Li1 66.7(9) . . ?
C3 C4 Si2B 122.7(8) . . ?
C3 C4 Si2A 137.5(8) . . ?
Li1 C4 Pb1 73.7(6) . . ?
Li1 C4 La1 114.8(7) . . ?
Si2B C4 Pb1 121.8(6) . . ?
Si2B C4 La1 130.9(7) . . ?
Si2B C4 Li1 113.6(8) . . ?
Si2A C4 Pb1 109.2(6) . . ?
Si2A C4 La1 114.2(6) . . ?
Si2A C4 Li1 130.7(8) . . ?
C6 C5 C2 121.6(10) . . ?
C6 C5 C10A 113.3(11) . . ?
C6 C5 C10B 115.9(11) . . ?
C10A C5 C2 122.6(12) . . ?
C10B C5 C2 119.6(11) . . ?
C7 C6 C5 121.4(11) . . ?
C8 C7 C6 120.5(11) . . ?
C7 C8 C9A 120.3(12) . . ?
C7 C8 C9B 116.4(14) . . ?
C16 C15 C14B 115.5(13) . . ?
C14A C15 C16 117.8(16) . . ?
C15 C16 C11B 120.5(14) . . ?
C11A C16 C15 127.9(18) . . ?
C18 C17 Si1 111.3(7) . . ?
C18 C17 C19 107.0(11) . . ?
C19 C17 Si1 111.3(7) . . ?
C20 C17 Si1 109.7(8) . . ?
C20 C17 C18 108.7(10) . . ?
C20 C17 C19 108.7(11) . . ?
C29 C28 La1 73.2(5) . . ?
C29 C28 C35 129.6(11) . . ?
C29 C28 Si3A 118.7(8) . . ?
C29 C28 Si3B 109.3(8) . . ?
C35 C28 La1 72.3(5) . . ?
C35 C28 Si3A 110.2(9) . . ?
C35 C28 Si3B 120.9(9) . . ?
Si3A C28 La1 147.5(7) . . ?
Si3B C28 La1 138.8(6) . . ?
C28 C29 La1 76.4(5) . . ?
C30 C29 La1 75.9(5) . . ?
C30 C29 C28 137.8(9) . . ?
C29 C30 La1 74.1(5) . . ?
C29 C30 C31 138.5(9) . . ?
C31 C30 La1 77.4(5) . . ?
Si4 C31 La1 147.5(5) . . ?
C30 C31 La1 72.6(5) . . ?
C30 C31 Si4 114.6(8) . . ?
C32 C31 La1 73.1(6) . . ?
C32 C31 Si4 113.7(8) . . ?
C32 C31 C30 130.3(11) . . ?
C31 C32 La1 77.0(6) . . ?
C33 C32 La1 73.0(7) . . ?
C33 C32 C31 136.7(12) . . ?
C32 C33 La1 77.0(6) . . ?
C32 C33 C34 134.8(11) . . ?
C34 C33 La1 73.8(7) . . ?
C33 C34 La1 74.9(7) . . ?
C35 C34 La1 75.2(6) . . ?
C35 C34 C33 135.6(12) . . ?
C28 C35 La1 77.1(5) . . ?
C34 C35 La1 74.2(6) . . ?
C34 C35 C28 136.7(12) . . ?
C43 C41 Si3A 115.2(10) . . ?
C43 C41 C42B 117.0(18) . . ?
C43 C41 Si3B 109.3(11) . . ?
C43 C41 C42A 101.6(19) . . ?
C42B C41 Si3A 102.1(15) . . ?
C42A C41 Si3B 124.5(18) . . ?
O1 Li1 Pb1 138.8(11) . . ?
O1 Li1 C1 143.5(14) . . ?
O1 Li1 C2 139.0(14) . . ?
O1 Li1 C3 138.0(12) . . ?
O1 Li1 C4 141.3(14) . . ?
C1 Li1 Pb1 53.1(4) . . ?
C2 Li1 Pb1 78.6(6) . . ?
C2 Li1 C1 36.0(4) . . ?
C2 Li1 C4 67.7(7) . . ?
C3 Li1 Pb1 79.8(7) . . ?
C3 Li1 C1 66.1(6) . . ?
C3 Li1 C2 38.8(5) . . ?
C3 Li1 C4 38.3(6) . . ?
C4 Li1 Pb1 53.8(5) . . ?
C4 Li1 C1 75.2(6) . . ?
C4 Si2B C22B 110.8(8) . . ?
C4 Si2B C26B 103.0(10) . . ?
C4 Si2B C27B 121.8(13) . . ?
C22B Si2B C27B 106.9(15) . . ?
C26B Si2B C22B 109.3(13) . . ?
C26B Si2B C27B 104.3(15) . . ?
C28 Si3A C41 106.8(7) . . ?
C28 Si3A C35A 116.7(12) . . ?
C28 Si3A C38A 105.4(10) . . ?
C35A Si3A C41 108.4(12) . . ?
C35A Si3A C38A 110.4(16) . . ?
C38A Si3A C41 108.9(9) . . ?
C10A C9A C8 115.8(19) . . ?
C9A C10A C5 123.4(18) . . ?
C16 C11A C3 127(2) . . ?
C16 C11A C12A 113(2) . . ?
C12A C11A C3 121(2) . . ?
C11A C12A C13A 121(3) . . ?
C12A C13A C14A 119(2) . . ?
C15 C14A C13A 120(2) . . ?
C23B C22B Si2B 111.6(18) . . ?
C23B C22B C25B 111(2) . . ?
C24B C22B Si2B 110.0(16) . . ?
C24B C22B C23B 106(2) . . ?
C24B C22B C25B 108(2) . . ?
C25B C22B Si2B 109.4(17) . . ?
C36A C35A Si3A 119(2) . . ?
C37A C35A Si3A 114(3) . . ?
C37A C35A C36A 108(3) . . ?
C39A C38A Si3A 114.7(16) . . ?
C39A C38A C40A 107(2) . . ?
C40A C38A Si3A 114.5(16) . . ?
C45B C44B Si4 107.9(18) . . ?
C46B C44B Si4 117.6(18) . . ?
C46B C44B C45B 108(3) . . ?
C48A C47A Si4 114.9(16) . . ?
C49A C47A Si4 117.0(16) . . ?
C49A C47A C48A 111(2) . . ?
C1AA C50B Si4 113.1(18) . . ?
C1AA C50B C51B 110(2) . . ?
C51B C50B Si4 112(2) . . ?
O1 C52B C53B 106.1(16) . . ?
C54B C53B C52B 104.9(18) . . ?
C55B C54B C53B 107(2) . . ?
O1 C55B C54B 111(2) . . ?
C22A Si2A C4 109.0(8) . . ?
C26A Si2A C4 117.9(8) . . ?
C26A Si2A C22A 109.2(10) . . ?
C26A Si2A C27A 105.9(12) . . ?
C27A Si2A C4 109.6(10) . . ?
C27A Si2A C22A 104.4(11) . . ?
C41 Si3B C28 117.5(9) . . ?
C41 Si3B C35B 112.9(10) . . ?
C41 Si3B C38B 101.7(12) . . ?
C35B Si3B C28 103.7(11) . . ?
C38B Si3B C28 110.6(9) . . ?
C38B Si3B C35B 110.5(13) . . ?
C10B C9B C8 122(2) . . ?
C9B C10B C5 119(2) . . ?
C16 C11B C3 112.8(16) . . ?
C12B C11B C3 127.5(19) . . ?
C12B C11B C16 119.4(18) . . ?
C11B C12B C13B 124(2) . . ?
C14B C13B C12B 118.0(19) . . ?
C13B C14B C15 122.0(18) . . ?
C23A C22A Si2A 112.5(15) . . ?
C24A C22A Si2A 112.2(17) . . ?
C24A C22A C23A 104(2) . . ?
C24A C22A C25A 111(2) . . ?
C25A C22A Si2A 112.4(16) . . ?
C25A C22A C23A 104(2) . . ?
C36B C35B Si3B 111(2) . . ?
C36B C35B C37B 114(2) . . ?
C37B C35B Si3B 115.2(17) . . ?
C39B C38B Si3B 116.3(19) . . ?
C40B C38B Si3B 115(2) . . ?
C40B C38B C39B 111(3) . . ?
C45A C44A Si4 112.1(15) . . ?
C45A C44A C46A 111(2) . . ?
C46A C44A Si4 108.2(15) . . ?
C48B C47B Si4 108.3(17) . . ?
C48B C47B C49B 114(2) . . ?
C49B C47B Si4 113.5(15) . . ?
C0AA C50A Si4 116.3(16) . . ?
C0AA C50A C51A 108.6(19) . . ?
C51A C50A Si4 115.1(14) . . ?
O1 C52A C53A 102.7(15) . . ?
C54A C53A C52A 102.6(17) . . ?
C55A C54A C53A 103.1(18) . . ?
O1 C55A C54A 106.0(18) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
