#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:12:20 +0100 (vie 04 de feb de 2022) $
#$Revision: 272578 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/56/1565667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565667
loop_
_publ_author_name
'Münzfeld, Luca'
'Sun, Xiaofei'
'Schlittenhardt, Sören'
'Schoo, Christoph'
'Hauser, Adrian'
'Gillhuber, Sebastian'
'Weigend, Florian'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 Introduction of plumbole to f-element chemistry
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              945
_journal_page_last               954
_journal_paper_doi               10.1039/D1SC03805B
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C54 H88 Er Pb Si4, C16 H38.8 Li O4'
_chemical_formula_sum            'C70 H126.8 Er Li O4 Pb Si4'
_chemical_formula_weight         1526.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0069(7)
_cell_length_b                   16.3287(4)
_cell_length_c                   22.8084(7)
_cell_measurement_reflns_used    43054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      1.58
_cell_volume                     7494.4(4)
_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)'
_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_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
_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_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_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
_refine_diff_density_max         2.076
_refine_diff_density_min         -2.910
_refine_diff_density_rms         0.185
_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_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0456
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14645
_reflns_number_total             18594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03805b2.cif
_cod_data_source_block           lmm150
_cod_depositor_comments
'Adding full bibliography for 1565662--1565670.cif.'
_cod_original_formula_sum        'C70 H126.80 Er Li O4 Pb Si4'
_cod_database_code               1565667
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.335
_shelx_estimated_absorpt_t_min   0.174
_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)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
