#------------------------------------------------------------------------------
#$Date: 2022-03-23 01:53:08 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709803.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_7709803
loop_
_publ_author_name
'Wesemann, Lars'
'Auer, Maximilian'
'Diab, Fatima'
'Schubert, Hartmut'
'Eichele, Klaus'
_publ_section_title
;
 Reactivity of Organogermanium and Organotin Trihydrides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00681B
_journal_year                    2022
_chemical_formula_sum            'C60 H126 Ge2 Li2 O3 Si8'
_chemical_formula_weight         1279.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.6040(10)
_cell_angle_beta                 95.4590(10)
_cell_angle_gamma                95.6420(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0474(4)
_cell_length_b                   22.5485(6)
_cell_length_c                   27.1022(7)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      2.91
_cell_volume                     7742.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon,Wingx,Shelxle
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            291213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.494
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         50738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+3.3837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39255
_reflns_number_total             50738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00681b2.cif
_cod_data_source_block           ma45_0m_a
_cod_database_code               7709803
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ge1 Ge 0.71496(2) 0.74032(2) 0.79173(2) 0.01313(3) Uani 1 1 d . . . . .
Li4 Li 0.90595(18) 0.77763(13) 0.80777(10) 0.0236(5) Uani 1 1 d . . . . .
Li1 Li 0.71982(18) 0.74048(12) 0.69413(10) 0.0224(5) Uani 1 1 d . . . . .
Ge2 Ge 0.42733(2) 0.26245(2) 0.71174(2) 0.01319(3) Uani 1 1 d . . . . .
Li2 Li 0.39050(17) 0.28395(12) 0.81000(10) 0.0227(5) Uani 1 1 d . . . . .
Ge3 Ge 0.93644(2) 0.75892(2) 0.70896(2) 0.01387(3) Uani 1 1 d . . . . .
Ge4 Ge 0.20172(2) 0.25321(2) 0.79438(2) 0.01301(3) Uani 1 1 d . . . . .
Si1 Si -0.03899(3) 0.36159(2) 0.79212(2) 0.01444(7) Uani 1 1 d . . . . .
Si2 Si 0.61440(3) 0.14402(2) 0.77428(2) 0.01541(7) Uani 1 1 d . . . . .
Si3 Si 0.02897(3) 0.07715(2) 0.79814(2) 0.01709(7) Uani 1 1 d . . . . .
Si4 Si 0.41851(3) 0.06100(2) 0.69085(2) 0.01587(7) Uani 1 1 d . . . . .
Si5 Si 0.70720(3) 0.62404(2) 0.90085(2) 0.01732(7) Uani 1 1 d . . . . .
Si6 Si 0.11562(3) 0.44947(2) 0.90071(2) 0.01725(7) Uani 1 1 d . . . . .
Si7 Si 0.20087(3) 0.13526(2) 0.90193(2) 0.01746(7) Uani 1 1 d . . . . .
Si8 Si 0.99739(3) 0.75395(2) 0.54450(2) 0.01871(7) Uani 1 1 d . . . . .
Si9 Si 1.18456(3) 0.83108(2) 0.63772(2) 0.01934(8) Uani 1 1 d . . . . .
Si10 Si 1.08225(3) 0.63349(2) 0.76939(2) 0.01827(7) Uani 1 1 d . . . . .
Si11 Si 0.89365(3) 0.54872(2) 0.67593(2) 0.01759(7) Uani 1 1 d . . . . .
Si12 Si 0.61298(3) 0.33299(2) 0.61219(2) 0.01861(7) Uani 1 1 d . . . . .
Si13 Si 0.43058(3) 0.22225(2) 0.53362(2) 0.01857(7) Uani 1 1 d . . . . .
Si14 Si 0.49034(3) 0.87064(2) 0.81282(2) 0.02061(8) Uani 1 1 d . . . . .
Si15 Si 0.68066(3) 0.94774(2) 0.90540(2) 0.01877(8) Uani 1 1 d . . . . .
Si16 Si 0.52841(3) 0.57469(2) 0.80130(2) 0.02194(8) Uani 1 1 d . . . . .
O1 O 0.18589(7) 0.32910(5) 0.69090(4) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.12456(7) 0.17167(5) 0.63704(4) 0.0219(2) Uani 1 1 d . . . . .
O3 O 1.00505(8) 0.82845(5) 0.86616(4) 0.0241(2) Uani 1 1 d . . . . .
O4 O 0.71086(8) 0.82623(5) 0.69548(4) 0.0238(2) Uani 1 1 d . . . . .
O5 O 0.48725(8) 0.33704(6) 0.86865(4) 0.0283(2) Uani 1 1 d . . . . .
O6 O 0.63493(8) 0.67779(5) 0.63039(4) 0.0291(2) Uani 1 1 d . . . . .
C1 C 0.64453(9) 0.12577(6) 0.60176(5) 0.0143(2) Uani 1 1 d . . . . .
C2 C -0.01773(9) 0.31620(6) 0.89595(5) 0.0131(2) Uani 1 1 d . . . . .
H2 H -0.052293 0.352435 0.906105 0.016 Uiso 1 1 calc R U . . .
C3 C 0.05372(9) 0.31290(6) 0.86228(5) 0.0120(2) Uani 1 1 d . . . . .
C4 C 0.61037(9) 0.11568(6) 0.64455(5) 0.0140(2) Uani 1 1 d . . . . .
H4 H 0.631074 0.081694 0.653235 0.017 Uiso 1 1 calc R U . . .
C5 C 0.54623(9) 0.15386(6) 0.67556(5) 0.0121(2) Uani 1 1 d . . . . .
C6 C 0.61136(9) 0.17569(6) 0.58992(5) 0.0139(2) Uani 1 1 d . . . . .
H6 H 0.633123 0.183476 0.560613 0.017 Uiso 1 1 calc R U . . .
C7 C 0.51408(9) 0.20521(6) 0.66419(5) 0.0116(2) Uani 1 1 d . . . . .
C8 C 0.08362(9) 0.21023(6) 0.86495(5) 0.0122(2) Uani 1 1 d . . . . .
C9 C 0.10760(9) 0.26001(6) 0.84697(5) 0.0116(2) Uani 1 1 d . . . . .
C10 C 0.63305(9) 0.75612(6) 0.85131(5) 0.0123(2) Uani 1 1 d . . . . .
C11 C -0.03946(9) 0.26840(6) 0.91481(5) 0.0122(2) Uani 1 1 d . . . . .
C12 C 1.14379(9) 0.61172(6) 0.60033(5) 0.0153(2) Uani 1 1 d . . . . .
C13 C 0.06796(9) 0.36710(6) 0.84252(5) 0.0132(2) Uani 1 1 d . . . . .
H13 H 0.122236 0.356539 0.820584 0.016 Uiso 1 1 calc R U . . .
C14 C 1.13105(9) 0.66862(6) 0.59384(5) 0.0152(2) Uani 1 1 d . . . . .
H14 H 1.162504 0.677797 0.567622 0.018 Uiso 1 1 calc R U . . .
C15 C 1.02405(9) 0.70055(6) 0.66329(5) 0.0120(2) Uani 1 1 d . . . . .
C16 C 0.50396(9) 0.77737(6) 0.93040(5) 0.0149(2) Uani 1 1 d . . . . .
C17 C -0.11714(9) 0.27131(6) 0.95153(5) 0.0147(2) Uani 1 1 d . . . . .
C18 C 0.54713(9) 0.21472(6) 0.61968(5) 0.0119(2) Uani 1 1 d . . . . .
C19 C 0.54005(9) 0.71860(6) 0.90776(5) 0.0143(2) Uani 1 1 d . . . . .
H19 H 0.521450 0.684981 0.919165 0.017 Uiso 1 1 calc R U . . .
C20 C 1.03651(9) 0.64224(6) 0.66973(5) 0.0134(2) Uani 1 1 d . . . . .
C21 C 1.07336(9) 0.71320(6) 0.62459(5) 0.0128(2) Uani 1 1 d . . . . .
C22 C 0.53168(9) 0.82490(6) 0.91187(5) 0.0161(2) Uani 1 1 d . . . . .
H22 H 0.507471 0.865380 0.926346 0.019 Uiso 1 1 calc R U . . .
C23 C 0.60294(9) 0.70690(6) 0.86866(5) 0.0122(2) Uani 1 1 d . . . . .
C24 C 0.01256(9) 0.21595(6) 0.89874(5) 0.0138(2) Uani 1 1 d . . . . .
H24 H -0.000800 0.182649 0.911255 0.017 Uiso 1 1 calc R U . . .
C25 C 1.06681(9) 0.77347(6) 0.61328(5) 0.0140(2) Uani 1 1 d . . . . .
H25 H 1.023247 0.797670 0.638980 0.017 Uiso 1 1 calc R U . . .
C26 C 1.09533(9) 0.59970(6) 0.63865(5) 0.0162(2) Uani 1 1 d . . . . .
H26 H 1.102532 0.561065 0.643880 0.019 Uiso 1 1 calc R U . . .
C27 C -0.15484(10) 0.37628(7) 0.82100(6) 0.0198(3) Uani 1 1 d . . . . .
H27A H -0.205770 0.373856 0.792621 0.030 Uiso 1 1 calc R U . . .
H27B H -0.145757 0.419752 0.851213 0.030 Uiso 1 1 calc R U . . .
H27C H -0.173577 0.342913 0.834269 0.030 Uiso 1 1 calc R U . . .
C28 C 0.59368(9) 0.81550(6) 0.87282(5) 0.0139(2) Uani 1 1 d . . . . .
C29 C 0.63331(9) 0.63903(6) 0.84599(5) 0.0138(2) Uani 1 1 d . . . . .
H29 H 0.679585 0.640741 0.820581 0.017 Uiso 1 1 calc R U . . .
C30 C 0.25306(13) 0.05695(8) 0.87437(7) 0.0301(3) Uani 1 1 d . . . . .
H30A H 0.295807 0.053705 0.903655 0.045 Uiso 1 1 calc R U . . .
H30B H 0.290087 0.056437 0.845361 0.045 Uiso 1 1 calc R U . . .
H30C H 0.200562 0.019769 0.859679 0.045 Uiso 1 1 calc R U . . .
C31 C -0.18619(10) 0.31958(7) 0.95057(6) 0.0212(3) Uani 1 1 d . . . . .
H31A H -0.235582 0.319105 0.973674 0.032 Uiso 1 1 calc R U . . .
H31B H -0.217446 0.306741 0.913144 0.032 Uiso 1 1 calc R U . . .
H31C H -0.149651 0.363757 0.964265 0.032 Uiso 1 1 calc R U . . .
C32 C 0.51251(9) 0.26488(6) 0.60066(5) 0.0134(2) Uani 1 1 d . . . . .
H32 H 0.468204 0.286649 0.626940 0.016 Uiso 1 1 calc R U . . .
C33 C 0.71377(10) 0.08431(7) 0.56702(6) 0.0197(3) Uani 1 1 d . . . . .
C34 C 1.20712(10) 0.56294(7) 0.56752(6) 0.0225(3) Uani 1 1 d . . . . .
C35 C 0.51277(9) 0.13653(6) 0.72055(5) 0.0135(2) Uani 1 1 d . . . . .
H35 H 0.475703 0.172464 0.740089 0.016 Uiso 1 1 calc R U . . .
C36 C 0.42206(11) 0.73606(7) 0.99270(6) 0.0223(3) Uani 1 1 d . . . . .
H36A H 0.378222 0.746837 1.020069 0.034 Uiso 1 1 calc R U . . .
H36B H 0.485884 0.733785 1.009340 0.034 Uiso 1 1 calc R U . . .
H36C H 0.396203 0.693664 0.962685 0.034 Uiso 1 1 calc R U . . .
C37 C 0.12575(9) 0.14635(6) 0.84536(5) 0.0138(2) Uani 1 1 d . . . . .
H37 H 0.173070 0.151215 0.821416 0.017 Uiso 1 1 calc R U . . .
C38 C 1.16076(11) 0.56769(7) 0.75403(6) 0.0260(3) Uani 1 1 d . . . . .
H38A H 1.204660 0.575409 0.787043 0.039 Uiso 1 1 calc R U . . .
H38B H 1.198581 0.568211 0.725593 0.039 Uiso 1 1 calc R U . . .
H38C H 1.120116 0.525007 0.741413 0.039 Uiso 1 1 calc R U . . .
C39 C 0.19556(12) 0.39660(7) 0.64209(6) 0.0275(3) Uani 1 1 d . . . . .
H39A H 0.209584 0.389329 0.605155 0.033 Uiso 1 1 calc R U . . .
H39B H 0.156995 0.432921 0.654890 0.033 Uiso 1 1 calc R U . . .
C40 C 0.60886(9) 0.86894(6) 0.85212(5) 0.0154(2) Uani 1 1 d . . . . .
H40 H 0.652058 0.852451 0.823801 0.019 Uiso 1 1 calc R U . . .
C41 C -0.05842(11) 0.27845(7) 0.73451(6) 0.0228(3) Uani 1 1 d . . . . .
H41A H -0.115296 0.274378 0.708807 0.034 Uiso 1 1 calc R U . . .
H41B H -0.068767 0.244996 0.748724 0.034 Uiso 1 1 calc R U . . .
H41C H -0.001386 0.272440 0.715825 0.034 Uiso 1 1 calc R U . . .
C42 C -0.05656(11) 0.11033(7) 0.76211(6) 0.0238(3) Uani 1 1 d . . . . .
H42A H -0.096047 0.074055 0.730877 0.036 Uiso 1 1 calc R U . . .
H42B H -0.019771 0.139307 0.749401 0.036 Uiso 1 1 calc R U . . .
H42C H -0.098701 0.135031 0.787181 0.036 Uiso 1 1 calc R U . . .
C43 C 0.13308(11) 0.13149(7) 0.95730(6) 0.0248(3) Uani 1 1 d . . . . .
H43A H 0.108921 0.173047 0.975448 0.037 Uiso 1 1 calc R U . . .
H43B H 0.176448 0.123684 0.983881 0.037 Uiso 1 1 calc R U . . .
H43C H 0.078476 0.095765 0.941463 0.037 Uiso 1 1 calc R U . . .
C44 C 0.36997(11) 0.04607(7) 0.74751(6) 0.0256(3) Uani 1 1 d . . . . .
H44A H 0.316197 0.009738 0.732338 0.038 Uiso 1 1 calc R U . . .
H44B H 0.347019 0.085632 0.771838 0.038 Uiso 1 1 calc R U . . .
H44C H 0.421295 0.035033 0.768015 0.038 Uiso 1 1 calc R U . . .
C45 C -0.01098(11) 0.42346(7) 0.76373(7) 0.0255(3) Uani 1 1 d . . . . .
H45A H -0.063039 0.417491 0.734648 0.038 Uiso 1 1 calc R U . . .
H45B H 0.050192 0.417672 0.748999 0.038 Uiso 1 1 calc R U . . .
H45C H -0.005408 0.467609 0.792688 0.038 Uiso 1 1 calc R U . . .
C46 C 0.56663(12) 0.16808(8) 0.84086(6) 0.0278(3) Uani 1 1 d . . . . .
H46A H 0.619164 0.173922 0.869668 0.042 Uiso 1 1 calc R U . . .
H46B H 0.515364 0.133682 0.838159 0.042 Uiso 1 1 calc R U . . .
H46C H 0.540410 0.209223 0.849540 0.042 Uiso 1 1 calc R U . . .
C47 C 0.74470(12) 0.03358(8) 0.58708(7) 0.0283(3) Uani 1 1 d . . . . .
H47A H 0.788731 0.008335 0.563816 0.042 Uiso 1 1 calc R U . . .
H47B H 0.687445 0.003992 0.585596 0.042 Uiso 1 1 calc R U . . .
H47C H 0.777708 0.055953 0.624685 0.042 Uiso 1 1 calc R U . . .
C48 C -0.17771(10) 0.20319(7) 0.93232(6) 0.0227(3) Uani 1 1 d . . . . .
H48A H -0.232758 0.206595 0.952466 0.034 Uiso 1 1 calc R U . . .
H48B H -0.137461 0.173273 0.938986 0.034 Uiso 1 1 calc R U . . .
H48C H -0.201431 0.186369 0.893300 0.034 Uiso 1 1 calc R U . . .
C49 C 0.98901(9) 0.62326(6) 0.71064(5) 0.0150(2) Uani 1 1 d . . . . .
H49 H 0.950407 0.659363 0.727333 0.018 Uiso 1 1 calc R U . . .
C50 C 0.63415(11) 0.60916(8) 0.95020(6) 0.0260(3) Uani 1 1 d . . . . .
H50A H 0.674539 0.595033 0.973759 0.039 Uiso 1 1 calc R U . . .
H50B H 0.578775 0.575002 0.930150 0.039 Uiso 1 1 calc R U . . .
H50C H 0.610928 0.649671 0.972528 0.039 Uiso 1 1 calc R U . . .
C51 C 0.66860(11) 0.06732(7) 0.76025(6) 0.0233(3) Uani 1 1 d . . . . .
H51A H 0.720075 0.074898 0.790104 0.035 Uiso 1 1 calc R U . . .
H51B H 0.695627 0.054806 0.726074 0.035 Uiso 1 1 calc R U . . .
H51C H 0.618473 0.032091 0.757226 0.035 Uiso 1 1 calc R U . . .
C52 C 0.71276(11) 0.20930(7) 0.77944(6) 0.0229(3) Uani 1 1 d . . . . .
H52A H 0.761192 0.218926 0.811190 0.034 Uiso 1 1 calc R U . . .
H52B H 0.685268 0.248995 0.783434 0.034 Uiso 1 1 calc R U . . .
H52C H 0.743374 0.194198 0.746408 0.034 Uiso 1 1 calc R U . . .
C53 C 0.01875(12) 0.49930(7) 0.92917(7) 0.0289(3) Uani 1 1 d . . . . .
H53A H 0.047699 0.538963 0.961281 0.043 Uiso 1 1 calc R U . . .
H53B H -0.029108 0.473469 0.939541 0.043 Uiso 1 1 calc R U . . .
H53C H -0.012980 0.511528 0.901559 0.043 Uiso 1 1 calc R U . . .
C54 C 0.94114(11) 0.46994(7) 0.64049(6) 0.0248(3) Uani 1 1 d . . . . .
H54A H 0.887984 0.433335 0.627986 0.037 Uiso 1 1 calc R U . . .
H54B H 0.990494 0.464471 0.665802 0.037 Uiso 1 1 calc R U . . .
H54C H 0.969782 0.470819 0.609158 0.037 Uiso 1 1 calc R U . . .
C55 C 0.77190(11) 0.88674(7) 0.73122(6) 0.0225(3) Uani 1 1 d . . . . .
H55A H 0.828285 0.877988 0.750713 0.027 Uiso 1 1 calc R U . . .
H55B H 0.735319 0.915451 0.758351 0.027 Uiso 1 1 calc R U . . .
C56 C 1.26267(13) 0.58743(8) 0.53209(7) 0.0320(4) Uani 1 1 d . . . . .
H56A H 1.302741 0.554988 0.512511 0.048 Uiso 1 1 calc R U . . .
H56B H 1.304139 0.628929 0.555120 0.048 Uiso 1 1 calc R U . . .
H56C H 1.216902 0.594131 0.505848 0.048 Uiso 1 1 calc R U . . .
C57 C 0.30129(11) 0.20612(8) 0.93278(7) 0.0283(3) Uani 1 1 d . . . . .
H57A H 0.274649 0.247030 0.940923 0.042 Uiso 1 1 calc R U . . .
H57B H 0.347505 0.201871 0.907082 0.042 Uiso 1 1 calc R U . . .
H57C H 0.334285 0.206536 0.966467 0.042 Uiso 1 1 calc R U . . .
C58 C 0.10709(12) 0.15441(7) 0.57967(6) 0.0264(3) Uani 1 1 d . . . . .
H58A H 0.161526 0.174429 0.568028 0.032 Uiso 1 1 calc R U . . .
H58B H 0.046787 0.168985 0.569744 0.032 Uiso 1 1 calc R U . . .
C59 C -0.04139(12) 0.03552(7) 0.83379(7) 0.0297(3) Uani 1 1 d . . . . .
H59A H -0.090355 0.000496 0.807143 0.045 Uiso 1 1 calc R U . . .
H59B H -0.073198 0.067456 0.860915 0.045 Uiso 1 1 calc R U . . .
H59C H 0.002625 0.016863 0.851944 0.045 Uiso 1 1 calc R U . . .
C60 C 0.28843(11) 0.41099(7) 0.68133(7) 0.0271(3) Uani 1 1 d . . . . .
H60A H 0.338884 0.386674 0.662732 0.033 Uiso 1 1 calc R U . . .
H60B H 0.313621 0.458391 0.698604 0.033 Uiso 1 1 calc R U . . .
C61 C 1.02057(13) 0.63559(8) 0.82848(6) 0.0307(3) Uani 1 1 d . . . . .
H61A H 0.972892 0.665791 0.834565 0.046 Uiso 1 1 calc R U . . .
H61B H 1.068754 0.650447 0.861208 0.046 Uiso 1 1 calc R U . . .
H61C H 0.987891 0.591612 0.820482 0.046 Uiso 1 1 calc R U . . .
C62 C 0.46418(11) -0.01440(7) 0.64514(7) 0.0266(3) Uani 1 1 d . . . . .
H62A H 0.410984 -0.051123 0.629898 0.040 Uiso 1 1 calc R U . . .
H62B H 0.515534 -0.024773 0.666132 0.040 Uiso 1 1 calc R U . . .
H62C H 0.489903 -0.006716 0.615495 0.040 Uiso 1 1 calc R U . . .
C63 C 0.43126(10) 0.78910(7) 0.97082(6) 0.0188(3) Uani 1 1 d . . . . .
C64 C 1.17279(13) 0.90277(7) 0.62025(7) 0.0302(3) Uani 1 1 d . . . . .
H64A H 1.229694 0.936292 0.638336 0.045 Uiso 1 1 calc R U . . .
H64B H 1.114480 0.921069 0.632531 0.045 Uiso 1 1 calc R U . . .
H64C H 1.168060 0.888428 0.580739 0.045 Uiso 1 1 calc R U . . .
C65 C 0.25539(10) 0.38708(7) 0.72243(6) 0.0224(3) Uani 1 1 d . . . . .
H65A H 0.310521 0.376452 0.741369 0.027 Uiso 1 1 calc R U . . .
H65B H 0.225000 0.420644 0.749829 0.027 Uiso 1 1 calc R U . . .
C66 C -0.06831(11) 0.29280(8) 1.01041(6) 0.0261(3) Uani 1 1 d . . . . .
H66A H -0.117903 0.294559 1.033861 0.039 Uiso 1 1 calc R U . . .
H66B H -0.029879 0.336237 1.023001 0.039 Uiso 1 1 calc R U . . .
H66C H -0.025992 0.261334 1.011933 0.039 Uiso 1 1 calc R U . . .
C67 C 1.20902(11) 0.85914(7) 0.71327(6) 0.0262(3) Uani 1 1 d . . . . .
H67A H 1.267956 0.891428 0.727924 0.039 Uiso 1 1 calc R U . . .
H67B H 1.217578 0.821589 0.721926 0.039 Uiso 1 1 calc R U . . .
H67C H 1.154363 0.879122 0.729540 0.039 Uiso 1 1 calc R U . . .
C68 C 0.80507(12) 0.12891(8) 0.56887(8) 0.0350(4) Uani 1 1 d . . . . .
H68A H 0.848340 0.102481 0.545811 0.052 Uiso 1 1 calc R U . . .
H68B H 0.838190 0.151391 0.606443 0.052 Uiso 1 1 calc R U . . .
H68C H 0.787018 0.161346 0.555544 0.052 Uiso 1 1 calc R U . . .
C69 C 0.68786(12) 0.35348(8) 0.67914(7) 0.0311(3) Uani 1 1 d . . . . .
H69A H 0.738075 0.390785 0.687129 0.047 Uiso 1 1 calc R U . . .
H69B H 0.718278 0.315628 0.677680 0.047 Uiso 1 1 calc R U . . .
H69C H 0.646562 0.364789 0.707784 0.047 Uiso 1 1 calc R U . . .
C70 C 0.66323(14) 0.04791(9) 0.50784(6) 0.0367(4) Uani 1 1 d . . . . .
H70A H 0.706402 0.020233 0.485731 0.055 Uiso 1 1 calc R U . . .
H70B H 0.647403 0.079769 0.493343 0.055 Uiso 1 1 calc R U . . .
H70C H 0.603676 0.020544 0.506723 0.055 Uiso 1 1 calc R U . . .
C71 C 0.51509(12) 0.90276(9) 0.76081(7) 0.0330(4) Uani 1 1 d . . . . .
H71A H 0.453902 0.901299 0.739414 0.050 Uiso 1 1 calc R U . . .
H71B H 0.556430 0.875743 0.736611 0.050 Uiso 1 1 calc R U . . .
H71C H 0.547909 0.948063 0.779126 0.050 Uiso 1 1 calc R U . . .
C72 C 0.77432(15) 0.55315(9) 0.87209(8) 0.0419(5) Uani 1 1 d . . . . .
H72A H 0.815952 0.549700 0.901671 0.063 Uiso 1 1 calc R U . . .
H72B H 0.814147 0.559775 0.846417 0.063 Uiso 1 1 calc R U . . .
H72C H 0.728069 0.512782 0.853099 0.063 Uiso 1 1 calc R U . . .
C73 C 0.08666(12) 0.01469(7) 0.74572(7) 0.0308(3) Uani 1 1 d . . . . .
H73A H 0.037071 -0.021909 0.721714 0.046 Uiso 1 1 calc R U . . .
H73B H 0.134964 -0.001402 0.763824 0.046 Uiso 1 1 calc R U . . .
H73C H 0.118164 0.034664 0.724174 0.046 Uiso 1 1 calc R U . . .
C74 C 0.18617(12) 0.43644(8) 0.95659(7) 0.0303(3) Uani 1 1 d . . . . .
H74A H 0.219338 0.478678 0.984236 0.045 Uiso 1 1 calc R U . . .
H74B H 0.234026 0.407812 0.941657 0.045 Uiso 1 1 calc R U . . .
H74C H 0.142142 0.416001 0.973195 0.045 Uiso 1 1 calc R U . . .
C75 C 0.06517(11) 0.12278(7) 0.64688(6) 0.0266(3) Uani 1 1 d . . . . .
H75A H 0.001944 0.136762 0.655667 0.032 Uiso 1 1 calc R U . . .
H75B H 0.097488 0.115578 0.677680 0.032 Uiso 1 1 calc R U . . .
C76 C 0.63154(13) 0.98013(7) 0.97162(6) 0.0292(3) Uani 1 1 d . . . . .
H76A H 0.668616 1.022932 0.995656 0.044 Uiso 1 1 calc R U . . .
H76B H 0.636867 0.949659 0.988956 0.044 Uiso 1 1 calc R U . . .
H76C H 0.563449 0.984713 0.964845 0.044 Uiso 1 1 calc R U . . .
C77 C 0.71957(13) 0.89570(8) 0.64940(8) 0.0359(4) Uani 1 1 d . . . . .
H77A H 0.667418 0.922788 0.660047 0.043 Uiso 1 1 calc R U . . .
H77B H 0.739487 0.896483 0.615571 0.043 Uiso 1 1 calc R U . . .
C78 C 0.34095(12) 0.27716(8) 0.52968(7) 0.0305(3) Uani 1 1 d . . . . .
H78A H 0.296848 0.255446 0.495205 0.046 Uiso 1 1 calc R U . . .
H78B H 0.375326 0.318218 0.531669 0.046 Uiso 1 1 calc R U . . .
H78C H 0.303838 0.286506 0.560104 0.046 Uiso 1 1 calc R U . . .
C79 C 0.05128(12) 0.06004(7) 0.59433(7) 0.0300(3) Uani 1 1 d . . . . .
H79A H 0.083479 0.025792 0.600216 0.036 Uiso 1 1 calc R U . . .
H79B H -0.018295 0.043067 0.581094 0.036 Uiso 1 1 calc R U . . .
C80 C 1.16168(12) 0.71336(8) 0.78976(7) 0.0323(4) Uani 1 1 d . . . . .
H80A H 1.121888 0.748518 0.797840 0.048 Uiso 1 1 calc R U . . .
H80B H 1.197204 0.711698 0.759922 0.048 Uiso 1 1 calc R U . . .
H80C H 1.207662 0.721787 0.822201 0.048 Uiso 1 1 calc R U . . .
C81 C 0.68732(13) 1.01408(7) 0.88022(7) 0.0300(3) Uani 1 1 d . . . . .
H81A H 0.728265 1.053457 0.907589 0.045 Uiso 1 1 calc R U . . .
H81B H 0.622177 1.024045 0.873724 0.045 Uiso 1 1 calc R U . . .
H81C H 0.715000 0.999411 0.846193 0.045 Uiso 1 1 calc R U . . .
C82 C 0.19971(13) 0.49844(8) 0.87663(7) 0.0346(4) Uani 1 1 d . . . . .
H82A H 0.224989 0.540855 0.906770 0.052 Uiso 1 1 calc R U . . .
H82B H 0.164643 0.505403 0.846835 0.052 Uiso 1 1 calc R U . . .
H82C H 0.253504 0.474691 0.863685 0.052 Uiso 1 1 calc R U . . .
C83 C 0.80009(12) 0.69826(9) 0.93928(8) 0.0371(4) Uani 1 1 d . . . . .
H83A H 0.833442 0.694707 0.971211 0.056 Uiso 1 1 calc R U . . .
H83B H 0.768323 0.737444 0.951111 0.056 Uiso 1 1 calc R U . . .
H83C H 0.847122 0.701485 0.915653 0.056 Uiso 1 1 calc R U . . .
C84 C 0.49423(12) 0.19829(10) 0.47238(6) 0.0360(4) Uani 1 1 d . . . . .
H84A H 0.449867 0.166927 0.440370 0.054 Uiso 1 1 calc R U . . .
H84B H 0.550433 0.178126 0.478281 0.054 Uiso 1 1 calc R U . . .
H84C H 0.515716 0.237283 0.466442 0.054 Uiso 1 1 calc R U . . .
C85 C 1.07354(13) 0.73702(9) 0.48875(6) 0.0352(4) Uani 1 1 d . . . . .
H85A H 1.033015 0.730044 0.454837 0.053 Uiso 1 1 calc R U . . .
H85B H 1.102986 0.697747 0.483737 0.053 Uiso 1 1 calc R U . . .
H85C H 1.124502 0.774414 0.498457 0.053 Uiso 1 1 calc R U . . .
C86 C 0.31782(11) 0.07784(8) 0.65054(7) 0.0300(3) Uani 1 1 d . . . . .
H86A H 0.268875 0.038686 0.633014 0.045 Uiso 1 1 calc R U . . .
H86B H 0.343223 0.089491 0.622632 0.045 Uiso 1 1 calc R U . . .
H86C H 0.288469 0.114187 0.674796 0.045 Uiso 1 1 calc R U . . .
C87 C 0.80443(12) 0.91846(8) 0.69466(7) 0.0301(3) Uani 1 1 d . . . . .
H87A H 0.816009 0.966775 0.714142 0.036 Uiso 1 1 calc R U . . .
H87B H 0.864071 0.903198 0.680475 0.036 Uiso 1 1 calc R U . . .
C88 C 0.42763(12) 0.78465(9) 0.77510(8) 0.0388(4) Uani 1 1 d . . . . .
H88A H 0.370800 0.783756 0.750708 0.058 Uiso 1 1 calc R U . . .
H88B H 0.407179 0.767629 0.801113 0.058 Uiso 1 1 calc R U . . .
H88C H 0.471981 0.757442 0.753684 0.058 Uiso 1 1 calc R U . . .
C89 C 0.93318(14) 0.82465(9) 0.54884(7) 0.0361(4) Uani 1 1 d . . . . .
H89A H 0.885526 0.811392 0.516092 0.054 Uiso 1 1 calc R U . . .
H89B H 0.980263 0.861359 0.551663 0.054 Uiso 1 1 calc R U . . .
H89C H 0.900220 0.838128 0.581040 0.054 Uiso 1 1 calc R U . . .
C90 C 0.80739(11) 0.93342(8) 0.92027(7) 0.0308(3) Uani 1 1 d . . . . .
H90A H 0.842232 0.971529 0.951898 0.046 Uiso 1 1 calc R U . . .
H90B H 0.840490 0.926739 0.888631 0.046 Uiso 1 1 calc R U . . .
H90C H 0.805674 0.894495 0.928055 0.046 Uiso 1 1 calc R U . . .
C91 C 0.14283(12) 0.33434(8) 0.64246(6) 0.0278(3) Uani 1 1 d . . . . .
H91A H 0.073005 0.336961 0.643188 0.033 Uiso 1 1 calc R U . . .
H91B H 0.150331 0.295701 0.609526 0.033 Uiso 1 1 calc R U . . .
C92 C 0.81832(12) 0.54007(7) 0.72653(7) 0.0296(3) Uani 1 1 d . . . . .
H92A H 0.759439 0.508872 0.707311 0.044 Uiso 1 1 calc R U . . .
H92B H 0.800770 0.582713 0.748846 0.044 Uiso 1 1 calc R U . . .
H92C H 0.855212 0.524076 0.749989 0.044 Uiso 1 1 calc R U . . .
C93 C 1.01944(14) 0.82713(8) 0.91907(7) 0.0353(4) Uani 1 1 d . . . . .
H93A H 1.052879 0.789937 0.917614 0.042 Uiso 0.703(6) 1 calc R U P A 1
H93B H 0.956581 0.822545 0.931879 0.042 Uiso 0.703(6) 1 calc R U P A 1
H93C H 1.052879 0.789937 0.917614 0.042 Uiso 0.297(6) 1 calc R U P A 2
H93D H 0.956581 0.822545 0.931879 0.042 Uiso 0.297(6) 1 calc R U P A 2
C94 C 0.55905(14) 0.40648(8) 0.61358(9) 0.0439(5) Uani 1 1 d . . . . .
H94A H 0.610469 0.443971 0.624927 0.066 Uiso 1 1 calc R U . . .
H94B H 0.512359 0.416672 0.639388 0.066 Uiso 1 1 calc R U . . .
H94C H 0.526161 0.397167 0.577151 0.066 Uiso 1 1 calc R U . . .
C95 C 1.06886(14) 0.88295(8) 0.86657(7) 0.0357(4) Uani 1 1 d . . . . .
H95A H 1.031599 0.917338 0.864921 0.043 Uiso 0.703(6) 1 calc R U P A 1
H95B H 1.104567 0.868437 0.835005 0.043 Uiso 0.703(6) 1 calc R U P A 1
H95C H 1.035873 0.903276 0.844770 0.043 Uiso 0.297(6) 1 calc R U P A 2
H95D H 1.127552 0.868024 0.850899 0.043 Uiso 0.297(6) 1 calc R U P A 2
C96 C 0.46187(13) 0.85536(7) 1.01967(6) 0.0309(4) Uani 1 1 d . . . . .
H96A H 0.413818 0.862285 1.044622 0.046 Uiso 1 1 calc R U . . .
H96B H 0.466359 0.890378 1.006906 0.046 Uiso 1 1 calc R U . . .
H96C H 0.525009 0.855753 1.038702 0.046 Uiso 1 1 calc R U . . .
C97 C 1.28160(14) 0.55144(10) 0.60742(8) 0.0440(5) Uani 1 1 d . . . . .
H97A H 1.321136 0.519324 0.586743 0.066 Uiso 1 1 calc R U . . .
H97B H 1.247464 0.534925 0.630321 0.066 Uiso 1 1 calc R U . . .
H97C H 1.323366 0.592802 0.630478 0.066 Uiso 1 1 calc R U . . .
C98 C 0.40859(14) 0.92184(11) 0.85679(8) 0.0442(5) Uani 1 1 d . . . . .
H98A H 0.350306 0.922039 0.833938 0.066 Uiso 1 1 calc R U . . .
H98B H 0.442215 0.966720 0.877034 0.066 Uiso 1 1 calc R U . . .
H98C H 0.390374 0.903606 0.882451 0.066 Uiso 1 1 calc R U . . .
C99 C 0.81292(13) 0.56251(9) 0.62391(7) 0.0359(4) Uani 1 1 d . . . . .
H99A H 0.767041 0.522585 0.602324 0.054 Uiso 1 1 calc R U . . .
H99B H 0.852036 0.573650 0.599895 0.054 Uiso 1 1 calc R U . . .
H99C H 0.777302 0.598532 0.642198 0.054 Uiso 1 1 calc R U . . .
C100 C 1.29182(12) 0.79465(8) 0.60887(8) 0.0377(4) Uani 1 1 d . . . . .
H10A H 1.348599 0.828742 0.621793 0.057 Uiso 1 1 calc R U . . .
H10B H 1.278719 0.776141 0.569028 0.057 Uiso 1 1 calc R U . . .
H10C H 1.304264 0.760008 0.620709 0.057 Uiso 1 1 calc R U . . .
C101 C 1.14416(14) 0.49759(8) 0.53191(8) 0.0455(5) Uani 1 1 d . . . . .
H10D H 1.185221 0.465598 0.512831 0.068 Uiso 1 1 calc R U . . .
H10E H 1.098162 0.503380 0.505240 0.068 Uiso 1 1 calc R U . . .
H10F H 1.108655 0.481824 0.554796 0.068 Uiso 1 1 calc R U . . .
C102 C 0.36096(12) 0.14617(8) 0.53161(7) 0.0328(4) Uani 1 1 d . . . . .
H10G H 0.308494 0.128838 0.500726 0.049 Uiso 1 1 calc R U . . .
H10H H 0.333675 0.156311 0.565531 0.049 Uiso 1 1 calc R U . . .
H10I H 0.404163 0.113451 0.527509 0.049 Uiso 1 1 calc R U . . .
C103 C 0.33195(12) 0.78829(11) 0.94101(8) 0.0415(5) Uani 1 1 d . . . . .
H10J H 0.284354 0.796302 0.966276 0.062 Uiso 1 1 calc R U . . .
H10K H 0.311665 0.745504 0.910387 0.062 Uiso 1 1 calc R U . . .
H10L H 0.336592 0.822540 0.927380 0.062 Uiso 1 1 calc R U . . .
C104 C 0.90471(12) 0.68119(8) 0.52675(7) 0.0343(4) Uani 1 1 d . . . . .
H10M H 0.861051 0.674406 0.493908 0.051 Uiso 1 1 calc R U . . .
H10N H 0.867536 0.688262 0.556934 0.051 Uiso 1 1 calc R U . . .
H10O H 0.936606 0.642498 0.520043 0.051 Uiso 1 1 calc R U . . .
C105 C 0.09808(14) 0.08057(8) 0.55379(7) 0.0351(4) Uani 1 1 d . . . . .
H10P H 0.162340 0.066301 0.549228 0.042 Uiso 1 1 calc R U . . .
H10Q H 0.056711 0.061941 0.517838 0.042 Uiso 1 1 calc R U . . .
C106 C 1.08040(17) 0.89102(10) 0.95648(8) 0.0479(5) Uani 1 1 d . . . . .
H93R H 1.123872 0.885757 0.984948 0.058 Uiso 1 1 calc R U . A 1
H93S H 1.039697 0.924756 0.974090 0.058 Uiso 1 1 calc R U . A 1
C107 C 0.69534(15) 0.31356(10) 0.55959(8) 0.0511(6) Uani 1 1 d . . . . .
H93V H 0.745655 0.351272 0.569119 0.077 Uiso 1 1 calc R U . . .
H93K H 0.658159 0.303638 0.524032 0.077 Uiso 1 1 calc R U . . .
H93T H 0.725514 0.275571 0.557987 0.077 Uiso 1 1 calc R U . . .
C108 C 0.62085(15) 0.41900(9) 0.91599(8) 0.0443(5) Uani 1 1 d . . . . .
H93X H 0.691207 0.421531 0.926105 0.053 Uiso 1 1 calc R U . . .
H93Y H 0.608340 0.460032 0.913100 0.053 Uiso 1 1 calc R U . . .
C109 C 0.47123(14) 0.36858(12) 0.92434(7) 0.0478(5) Uani 1 1 d . . . . .
H93W H 0.449104 0.335605 0.937909 0.057 Uiso 1 1 calc R U . . .
H10X H 0.421576 0.397666 0.927539 0.057 Uiso 1 1 calc R U . . .
C110 C 0.64987(15) 0.65421(9) 0.57466(7) 0.0413(4) Uani 1 1 d . . . . .
H11A H 0.719296 0.651840 0.571953 0.050 Uiso 1 1 calc R U . . .
H11B H 0.628696 0.684008 0.558552 0.050 Uiso 1 1 calc R U . . .
C112 C 0.68861(17) 0.82693(9) 0.64282(8) 0.0488(6) Uani 1 1 d . . . . .
H11C H 0.618371 0.813710 0.629600 0.059 Uiso 1 1 calc R U . . .
H11D H 0.723813 0.796157 0.616229 0.059 Uiso 1 1 calc R U . . .
C113 C 0.58328(13) 0.36085(10) 0.86390(8) 0.0436(5) Uani 1 1 d . . . . .
H11E H 0.581573 0.373423 0.832807 0.052 Uiso 1 1 calc R U . . .
H11F H 0.625302 0.326570 0.857997 0.052 Uiso 1 1 calc R U . . .
C114 C 0.56607(19) 0.40736(13) 0.95610(9) 0.0661(7) Uani 1 1 d . . . . .
H11G H 0.556497 0.449351 0.985043 0.079 Uiso 1 1 calc R U . . .
H11H H 0.600807 0.382576 0.973105 0.079 Uiso 1 1 calc R U . . .
C115 C 0.59195(19) 0.58792(11) 0.54535(9) 0.0610(6) Uani 1 1 d . . . . .
H11I H 0.544790 0.586682 0.515255 0.073 Uiso 1 1 calc R U . . .
H11J H 0.634552 0.554609 0.530092 0.073 Uiso 1 1 calc R U . . .
C116 C 0.54441(17) 0.64387(12) 0.63142(10) 0.0680(8) Uani 1 1 d . . . . .
H11K H 0.490009 0.665006 0.623466 0.082 Uiso 1 1 calc R U . . .
H11L H 0.541913 0.642224 0.667238 0.082 Uiso 1 1 calc R U . . .
C118 C 0.54126(16) 0.57557(11) 0.58669(12) 0.0677(8) Uani 1 1 d . . . . .
H11M H 0.575157 0.547696 0.600647 0.081 Uiso 1 1 calc R U . . .
H11N H 0.473731 0.554144 0.571352 0.081 Uiso 1 1 calc R U . . .
C200 C 0.4993(2) 0.58860(12) 0.73987(9) 0.0453(7) Uani 0.792(2) 1 d . . P B 1
H20A H 0.444171 0.556345 0.716233 0.068 Uiso 0.792(2) 1 calc R U P B 1
H20B H 0.555348 0.584120 0.720430 0.068 Uiso 0.792(2) 1 calc R U P B 1
H20C H 0.482705 0.632783 0.750076 0.068 Uiso 0.792(2) 1 calc R U P B 1
C201 C 0.56604(16) 0.49004(9) 0.77983(9) 0.0338(5) Uani 0.792(2) 1 d . . P B 1
H20D H 0.515329 0.457428 0.752354 0.051 Uiso 0.792(2) 1 calc R U P B 1
H20E H 0.575631 0.479656 0.811611 0.051 Uiso 0.792(2) 1 calc R U P B 1
H20F H 0.626538 0.489491 0.764488 0.051 Uiso 0.792(2) 1 calc R U P B 1
C202 C 0.41993(17) 0.57239(14) 0.83438(11) 0.0374(6) Uani 0.792(2) 1 d . . P B 1
H20G H 0.370987 0.535865 0.809566 0.056 Uiso 0.792(2) 1 calc R U P B 1
H20H H 0.393807 0.613592 0.843317 0.056 Uiso 0.792(2) 1 calc R U P B 1
H20I H 0.437437 0.566479 0.867827 0.056 Uiso 0.792(2) 1 calc R U P B 1
C300 C 0.5617(6) 0.5115(3) 0.7435(3) 0.0300(3) Uani 0.208(2) 1 d . . P B 2
H30T H 0.505359 0.477867 0.724237 0.045 Uiso 0.208(2) 1 calc R U P B 2
H30U H 0.613263 0.491860 0.755453 0.045 Uiso 0.208(2) 1 calc R U P B 2
H30V H 0.584749 0.530145 0.718948 0.045 Uiso 0.208(2) 1 calc R U P B 2
C301 C 0.4419(7) 0.5420(5) 0.8353(4) 0.0316(19) Uani 0.208(2) 1 d . . P B 2
H30F H 0.384495 0.516545 0.809024 0.047 Uiso 0.208(2) 1 calc R U P B 2
H30G H 0.422831 0.578380 0.865455 0.047 Uiso 0.208(2) 1 calc R U P B 2
H30H H 0.472843 0.513713 0.849513 0.047 Uiso 0.208(2) 1 calc R U P B 2
C302 C 0.4415(6) 0.6208(4) 0.7670(3) 0.0300(3) Uani 0.208(2) 1 d . . P B 2
H30I H 0.392829 0.588013 0.738174 0.045 Uiso 0.208(2) 1 calc R U P B 2
H30J H 0.481201 0.645177 0.751443 0.045 Uiso 0.208(2) 1 calc R U P B 2
H30K H 0.409212 0.651083 0.794991 0.045 Uiso 0.208(2) 1 calc R U P B 2
Li5 Li 0.20610(18) 0.24613(12) 0.69406(10) 0.0208(5) Uani 1 1 d . . . . .
C119 C 1.1369(2) 0.90827(17) 0.91836(13) 0.0433(8) Uani 0.703(6) 1 d . . P A 1
H11O H 1.155991 0.956229 0.932377 0.052 Uiso 0.703(6) 1 calc R U P A 1
H11P H 1.195780 0.886997 0.913285 0.052 Uiso 0.703(6) 1 calc R U P A 1
C500 C 1.0951(7) 0.9306(3) 0.9240(2) 0.0353(4) Uani 0.297(6) 1 d . . P A 2
H50D H 1.052909 0.965012 0.932974 0.042 Uiso 0.297(6) 1 calc R U P A 2
H50E H 1.163263 0.951497 0.931231 0.042 Uiso 0.297(6) 1 calc R U P A 2
H400 H 0.4693(14) 0.3305(9) 0.7158(8) 0.040(5) Uiso 1 1 d . . . . .
H401 H 0.3384(14) 0.2481(9) 0.6680(8) 0.041(5) Uiso 1 1 d . . . . .
H402 H 0.2652(13) 0.3205(9) 0.8259(7) 0.037(5) Uiso 1 1 d . . . . .
H403 H 0.2816(13) 0.2195(9) 0.8136(8) 0.039(5) Uiso 1 1 d . . . . .
H404 H 0.7824(13) 0.8057(9) 0.8167(7) 0.034(5) Uiso 1 1 d . . . . .
H405 H 0.7962(13) 0.7079(9) 0.8101(8) 0.038(5) Uiso 1 1 d . . . . .
H406 H 0.9708(18) 0.8253(12) 0.7098(10) 0.076(8) Uiso 1 1 d . . . . .
H407 H 0.8487(17) 0.7354(12) 0.6651(10) 0.071(8) Uiso 1 1 d . . . . .
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'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 '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'
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
C10 Ge1 Li1 143.36(7) . . ?
C10 Ge1 Li4 124.72(6) . . ?
Li1 Ge1 Li4 85.21(8) . . ?
C10 Ge1 H404 98.6(7) . . ?
Li1 Ge1 H404 89.1(7) . . ?
Li4 Ge1 H404 44.4(7) . . ?
C10 Ge1 H405 101.3(7) . . ?
Li1 Ge1 H405 114.7(7) . . ?
Li4 Ge1 H405 52.3(7) . . ?
H404 Ge1 H405 89.3(10) . . ?
O3 Li4 Ge3 118.03(12) . . ?
O3 Li4 Ge1 138.41(12) . . ?
Ge3 Li4 Ge1 101.08(9) . . ?
O3 Li4 H404 114.3(6) . . ?
Ge3 Li4 H404 107.3(6) . . ?
Ge1 Li4 H404 34.1(5) . . ?
O3 Li4 H405 124.6(5) . . ?
Ge3 Li4 H405 113.8(5) . . ?
Ge1 Li4 H405 35.7(5) . . ?
H404 Li4 H405 65.0(7) . . ?
O6 Li1 O4 107.05(13) . . ?
O6 Li1 Ge1 121.93(12) . . ?
O4 Li1 Ge1 111.75(11) . . ?
O6 Li1 Ge3 125.75(11) . . ?
O4 Li1 Ge3 94.55(10) . . ?
Ge1 Li1 Ge3 92.49(7) . . ?
O6 Li1 H407 100.5(7) . . ?
O4 Li1 H407 93.3(7) . . ?
Ge1 Li1 H407 118.1(7) . . ?
Ge3 Li1 H407 27.5(7) . . ?
C7 Ge2 Li2 132.16(7) . . ?
C7 Ge2 Li5 127.97(6) . . ?
Li2 Ge2 Li5 79.00(7) . . ?
C7 Ge2 H400 101.1(7) . . ?
Li2 Ge2 H400 104.6(7) . . ?
Li5 Ge2 H400 109.6(7) . . ?
C7 Ge2 H401 99.1(7) . . ?
Li2 Ge2 H401 116.1(7) . . ?
Li5 Ge2 H401 37.2(7) . . ?
H400 Ge2 H401 98.0(10) . . ?
O5 Li2 Ge2 117.16(11) . . ?
O5 Li2 Ge4 136.78(12) . . ?
Ge2 Li2 Ge4 102.35(9) . . ?
O5 Li2 H402 107.5(5) . . ?
Ge2 Li2 H402 113.1(5) . . ?
Ge4 Li2 H402 35.9(5) . . ?
O5 Li2 H403 124.8(5) . . ?
Ge2 Li2 H403 115.1(5) . . ?
Ge4 Li2 H403 36.8(5) . . ?
H402 Li2 H403 65.6(7) . . ?
C15 Ge3 Li4 127.77(7) . . ?
C15 Ge3 Li1 128.54(6) . . ?
Li4 Ge3 Li1 79.50(7) . . ?
C15 Ge3 H406 103.5(9) . . ?
Li4 Ge3 H406 107.6(9) . . ?
Li1 Ge3 H406 107.5(9) . . ?
C15 Ge3 H407 96.3(9) . . ?
Li4 Ge3 H407 117.2(9) . . ?
Li1 Ge3 H407 38.4(9) . . ?
H406 Ge3 H407 100.9(13) . . ?
C9 Ge4 Li2 131.29(6) . . ?
C9 Ge4 Li5 139.95(6) . . ?
Li2 Ge4 Li5 86.69(8) . . ?
C9 Ge4 H402 98.9(7) . . ?
Li2 Ge4 H402 50.4(7) . . ?
Li5 Ge4 H402 98.0(7) . . ?
C9 Ge4 H403 102.1(7) . . ?
Li2 Ge4 H403 51.0(7) . . ?
Li5 Ge4 H403 114.0(7) . . ?
H402 Ge4 H403 90.0(10) . . ?
C41 Si1 C45 107.93(7) . . ?
C41 Si1 C27 108.57(7) . . ?
C45 Si1 C27 107.49(7) . . ?
C41 Si1 C13 108.70(6) . . ?
C45 Si1 C13 109.18(6) . . ?
C27 Si1 C13 114.77(6) . . ?
C52 Si2 C51 107.66(7) . . ?
C52 Si2 C46 109.58(7) . . ?
C51 Si2 C46 108.49(7) . . ?
C52 Si2 C35 108.50(6) . . ?
C51 Si2 C35 114.32(6) . . ?
C46 Si2 C35 108.24(6) . . ?
C42 Si3 C73 107.96(7) . . ?
C42 Si3 C59 108.88(7) . . ?
C73 Si3 C59 108.45(8) . . ?
C42 Si3 C37 108.69(6) . . ?
C73 Si3 C37 109.07(7) . . ?
C59 Si3 C37 113.64(7) . . ?
C86 Si4 C44 108.48(8) . . ?
C86 Si4 C62 108.59(8) . . ?
C44 Si4 C62 109.23(7) . . ?
C86 Si4 C35 107.36(6) . . ?
C44 Si4 C35 109.21(6) . . ?
C62 Si4 C35 113.84(6) . . ?
C72 Si5 C83 106.86(10) . . ?
C72 Si5 C50 107.44(8) . . ?
C83 Si5 C50 108.56(8) . . ?
C72 Si5 C29 112.35(7) . . ?
C83 Si5 C29 107.54(7) . . ?
C50 Si5 C29 113.82(6) . . ?
C74 Si6 C82 107.82(8) . . ?
C74 Si6 C53 108.76(8) . . ?
C82 Si6 C53 107.76(8) . . ?
C74 Si6 C13 109.10(6) . . ?
C82 Si6 C13 109.35(7) . . ?
C53 Si6 C13 113.88(6) . . ?
C57 Si7 C30 109.48(8) . . ?
C57 Si7 C43 108.60(7) . . ?
C30 Si7 C43 105.91(7) . . ?
C57 Si7 C37 107.30(6) . . ?
C30 Si7 C37 110.61(7) . . ?
C43 Si7 C37 114.87(6) . . ?
C104 Si8 C85 108.82(8) . . ?
C104 Si8 C89 108.08(9) . . ?
C85 Si8 C89 108.47(8) . . ?
C104 Si8 C25 108.20(7) . . ?
C85 Si8 C25 114.35(7) . . ?
C89 Si8 C25 108.75(7) . . ?
C67 Si9 C100 107.70(8) . . ?
C67 Si9 C64 110.11(7) . . ?
C100 Si9 C64 107.45(8) . . ?
C67 Si9 C25 106.91(6) . . ?
C100 Si9 C25 115.19(7) . . ?
C64 Si9 C25 109.42(7) . . ?
C80 Si10 C38 108.16(8) . . ?
C80 Si10 C61 108.96(8) . . ?
C38 Si10 C61 107.66(7) . . ?
C80 Si10 C49 107.57(7) . . ?
C38 Si10 C49 114.69(6) . . ?
C61 Si10 C49 109.68(7) . . ?
C99 Si11 C92 107.66(8) . . ?
C99 Si11 C54 107.81(8) . . ?
C92 Si11 C54 108.87(7) . . ?
C99 Si11 C49 107.58(7) . . ?
C92 Si11 C49 109.65(7) . . ?
C54 Si11 C49 115.01(6) . . ?
C107 Si12 C69 107.64(10) . . ?
C107 Si12 C94 107.14(10) . . ?
C69 Si12 C94 109.75(8) . . ?
C107 Si12 C32 115.07(7) . . ?
C69 Si12 C32 108.04(7) . . ?
C94 Si12 C32 109.12(7) . . ?
C102 Si13 C84 107.65(9) . . ?
C102 Si13 C78 107.32(8) . . ?
C84 Si13 C78 109.70(8) . . ?
C102 Si13 C32 108.99(7) . . ?
C84 Si13 C32 114.69(7) . . ?
C78 Si13 C32 108.26(7) . . ?
C88 Si14 C98 109.73(10) . . ?
C88 Si14 C71 107.04(9) . . ?
C98 Si14 C71 108.15(8) . . ?
C88 Si14 C40 108.13(7) . . ?
C98 Si14 C40 113.68(8) . . ?
C71 Si14 C40 109.91(7) . . ?
C81 Si15 C76 107.18(7) . . ?
C81 Si15 C90 107.69(8) . . ?
C76 Si15 C90 107.44(8) . . ?
C81 Si15 C40 111.10(7) . . ?
C76 Si15 C40 114.40(7) . . ?
C90 Si15 C40 108.78(6) . . ?
C200 Si16 C202 110.69(13) . . ?
C300 Si16 C301 112.3(4) . . ?
C300 Si16 C29 113.9(3) . . ?
C200 Si16 C29 107.76(9) . . ?
C202 Si16 C29 114.63(9) . . ?
C301 Si16 C29 117.6(3) . . ?
C200 Si16 C201 108.00(11) . . ?
C202 Si16 C201 105.97(12) . . ?
C29 Si16 C201 109.61(8) . . ?
C300 Si16 C302 103.1(3) . . ?
C301 Si16 C302 101.5(4) . . ?
C29 Si16 C302 106.2(2) . . ?
C65 O1 C91 108.82(11) . . ?
C65 O1 Li5 119.45(11) . . ?
C91 O1 Li5 123.69(11) . . ?
C58 O2 C75 106.92(11) . . ?
C58 O2 Li5 129.56(12) . . ?
C75 O2 Li5 123.49(11) . . ?
C93 O3 C95 109.35(12) . . ?
C93 O3 Li4 126.97(12) . . ?
C95 O3 Li4 122.96(13) . . ?
C112 O4 C55 108.78(12) . . ?
C112 O4 Li1 114.75(12) . . ?
C55 O4 Li1 126.35(12) . . ?
C113 O5 C109 109.24(13) . . ?
C113 O5 Li2 125.48(12) . . ?
C109 O5 Li2 124.57(13) . . ?
C116 O6 C110 106.88(15) . . ?
C116 O6 Li1 124.61(14) . . ?
C110 O6 Li1 128.46(13) . . ?
C4 C1 C6 116.93(11) . . ?
C4 C1 C33 123.37(11) . . ?
C6 C1 C33 119.68(11) . . ?
C11 C2 C3 122.30(11) . . ?
C11 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C9 120.34(11) . . ?
C2 C3 C13 117.19(10) . . ?
C9 C3 C13 122.45(10) . . ?
C1 C4 C5 122.46(11) . . ?
C1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C7 120.58(11) . . ?
C4 C5 C35 116.97(11) . . ?
C7 C5 C35 122.44(10) . . ?
C1 C6 C18 122.43(11) . . ?
C1 C6 H6 118.8 . . ?
C18 C6 H6 118.8 . . ?
C5 C7 C18 117.11(10) . . ?
C5 C7 Ge2 119.88(9) . . ?
C18 C7 Ge2 122.99(9) . . ?
C24 C8 C9 120.11(11) . . ?
C24 C8 C37 116.71(11) . . ?
C9 C8 C37 122.97(10) . . ?
C8 C9 C3 117.39(10) . . ?
C8 C9 Ge4 122.92(8) . . ?
C3 C9 Ge4 119.26(9) . . ?
C23 C10 C28 117.50(11) . . ?
C23 C10 Ge1 122.10(8) . . ?
C28 C10 Ge1 119.97(9) . . ?
C2 C11 C24 117.00(11) . . ?
C2 C11 C17 122.91(10) . . ?
C24 C11 C17 120.09(11) . . ?
C14 C12 C26 116.86(11) . . ?
C14 C12 C34 123.21(11) . . ?
C26 C12 C34 119.93(11) . . ?
C3 C13 Si1 111.46(8) . . ?
C3 C13 Si6 111.82(9) . . ?
Si1 C13 Si6 118.34(6) . . ?
C3 C13 H13 104.6 . . ?
Si1 C13 H13 104.6 . . ?
Si6 C13 H13 104.6 . . ?
C12 C14 C21 122.55(11) . . ?
C12 C14 H14 118.7 . . ?
C21 C14 H14 118.7 . . ?
C21 C15 C20 117.24(10) . . ?
C21 C15 Ge3 124.61(9) . . ?
C20 C15 Ge3 118.14(8) . . ?
C19 C16 C22 116.84(11) . . ?
C19 C16 C63 122.80(11) . . ?
C22 C16 C63 120.21(11) . . ?
C31 C17 C11 112.03(10) . . ?
C31 C17 C66 108.52(11) . . ?
C11 C17 C66 109.45(11) . . ?
C31 C17 C48 107.95(11) . . ?
C11 C17 C48 109.85(10) . . ?
C66 C17 C48 108.98(12) . . ?
C6 C18 C7 120.46(11) . . ?
C6 C18 C32 117.10(11) . . ?
C7 C18 C32 122.40(10) . . ?
C16 C19 C23 122.61(11) . . ?
C16 C19 H19 118.7 . . ?
C23 C19 H19 118.7 . . ?
C26 C20 C15 120.49(11) . . ?
C26 C20 C49 116.84(11) . . ?
C15 C20 C49 122.66(10) . . ?
C14 C21 C15 120.27(11) . . ?
C14 C21 C25 116.60(11) . . ?
C15 C21 C25 123.12(10) . . ?
C16 C22 C28 122.71(11) . . ?
C16 C22 H22 118.6 . . ?
C28 C22 H22 118.6 . . ?
C19 C23 C10 120.18(11) . . ?
C19 C23 C29 116.49(11) . . ?
C10 C23 C29 123.31(10) . . ?
C11 C24 C8 122.79(11) . . ?
C11 C24 H24 118.6 . . ?
C8 C24 H24 118.6 . . ?
C21 C25 Si8 112.80(9) . . ?
C21 C25 Si9 111.66(9) . . ?
Si8 C25 Si9 120.26(7) . . ?
C21 C25 H25 103.2 . . ?
Si8 C25 H25 103.2 . . ?
Si9 C25 H25 103.2 . . ?
C12 C26 C20 122.58(12) . . ?
C12 C26 H26 118.7 . . ?
C20 C26 H26 118.7 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C10 120.07(11) . . ?
C22 C28 C40 116.64(10) . . ?
C10 C28 C40 123.10(11) . . ?
C23 C29 Si16 111.11(9) . . ?
C23 C29 Si5 111.23(8) . . ?
Si16 C29 Si5 118.61(7) . . ?
C23 C29 H29 104.8 . . ?
Si16 C29 H29 104.8 . . ?
Si5 C29 H29 104.8 . . ?
Si7 C30 H30A 109.5 . . ?
Si7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 Si13 109.96(8) . . ?
C18 C32 Si12 111.83(9) . . ?
Si13 C32 Si12 121.37(7) . . ?
C18 C32 H32 103.9 . . ?
Si13 C32 H32 103.9 . . ?
Si12 C32 H32 103.9 . . ?
C47 C33 C68 108.09(12) . . ?
C47 C33 C1 112.26(11) . . ?
C68 C33 C1 109.62(11) . . ?
C47 C33 C70 108.31(12) . . ?
C68 C33 C70 109.34(14) . . ?
C1 C33 C70 109.18(12) . . ?
C56 C34 C101 109.58(14) . . ?
C56 C34 C12 112.62(11) . . ?
C101 C34 C12 109.54(12) . . ?
C56 C34 C97 107.93(13) . . ?
C101 C34 C97 108.09(15) . . ?
C12 C34 C97 108.96(12) . . ?
C5 C35 Si2 113.58(8) . . ?
C5 C35 Si4 110.39(9) . . ?
Si2 C35 Si4 119.50(6) . . ?
C5 C35 H35 103.8 . . ?
Si2 C35 H35 103.8 . . ?
Si4 C35 H35 103.8 . . ?
C63 C36 H36A 109.5 . . ?
C63 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C63 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C37 Si3 109.34(8) . . ?
C8 C37 Si7 113.15(9) . . ?
Si3 C37 Si7 118.79(6) . . ?
C8 C37 H37 104.7 . . ?
Si3 C37 H37 104.7 . . ?
Si7 C37 H37 104.7 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C60 C39 C91 103.38(12) . . ?
C60 C39 H39A 111.1 . . ?
C91 C39 H39A 111.1 . . ?
C60 C39 H39B 111.1 . . ?
C91 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
C28 C40 Si15 112.78(9) . . ?
C28 C40 Si14 108.92(9) . . ?
Si15 C40 Si14 119.96(6) . . ?
C28 C40 H40 104.5 . . ?
Si15 C40 H40 104.5 . . ?
Si14 C40 H40 104.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C47 H47A 109.5 . . ?
C33 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C33 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C48 H48A 109.5 . . ?
C17 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C17 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C49 Si10 110.29(9) . . ?
C20 C49 Si11 111.87(9) . . ?
Si10 C49 Si11 122.60(7) . . ?
C20 C49 H49 103.2 . . ?
Si10 C49 H49 103.2 . . ?
Si11 C49 H49 103.2 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si11 C54 H54A 109.5 . . ?
Si11 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si11 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C87 105.62(12) . . ?
O4 C55 H55A 110.6 . . ?
C87 C55 H55A 110.6 . . ?
O4 C55 H55B 110.6 . . ?
C87 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C34 C56 H56A 109.5 . . ?
C34 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C34 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O2 C58 C105 104.53(12) . . ?
O2 C58 H58A 110.8 . . ?
C105 C58 H58A 110.8 . . ?
O2 C58 H58B 110.8 . . ?
C105 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
Si3 C59 H59A 109.5 . . ?
Si3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C39 102.11(12) . . ?
C65 C60 H60A 111.3 . . ?
C39 C60 H60A 111.3 . . ?
C65 C60 H60B 111.3 . . ?
C39 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
Si10 C61 H61A 109.5 . . ?
Si10 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si10 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C16 C63 C36 112.04(10) . . ?
C16 C63 C96 110.77(12) . . ?
C36 C63 C96 107.74(12) . . ?
C16 C63 C103 108.03(11) . . ?
C36 C63 C103 108.67(13) . . ?
C96 C63 C103 109.55(13) . . ?
Si9 C64 H64A 109.5 . . ?
Si9 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si9 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O1 C65 C60 104.85(12) . . ?
O1 C65 H65A 110.8 . . ?
C60 C65 H65A 110.8 . . ?
O1 C65 H65B 110.8 . . ?
C60 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C17 C66 H66A 109.5 . . ?
C17 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C17 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C33 C68 H68A 109.5 . . ?
C33 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C33 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si12 C69 H69A 109.5 . . ?
Si12 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si12 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C33 C70 H70A 109.5 . . ?
C33 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C33 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si14 C71 H71A 109.5 . . ?
Si14 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si14 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si5 C72 H72A 109.5 . . ?
Si5 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si5 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si6 C74 H74A 109.5 . . ?
Si6 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si6 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O2 C75 C79 106.28(12) . . ?
O2 C75 H75A 110.5 . . ?
C79 C75 H75A 110.5 . . ?
O2 C75 H75B 110.5 . . ?
C79 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
Si15 C76 H76A 109.5 . . ?
Si15 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si15 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C112 C77 C87 101.69(14) . . ?
C112 C77 H77A 111.4 . . ?
C87 C77 H77A 111.4 . . ?
C112 C77 H77B 111.4 . . ?
C87 C77 H77B 111.4 . . ?
H77A C77 H77B 109.3 . . ?
Si13 C78 H78A 109.5 . . ?
Si13 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si13 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C105 C79 C75 104.65(12) . . ?
C105 C79 H79A 110.8 . . ?
C75 C79 H79A 110.8 . . ?
C105 C79 H79B 110.8 . . ?
C75 C79 H79B 110.8 . . ?
H79A C79 H79B 108.9 . . ?
Si10 C80 H80A 109.5 . . ?
Si10 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si10 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si15 C81 H81A 109.5 . . ?
Si15 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si15 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si6 C82 H82A 109.5 . . ?
Si6 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si6 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si5 C83 H83A 109.5 . . ?
Si5 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si5 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si13 C84 H84A 109.5 . . ?
Si13 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si13 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si8 C85 H85A 109.5 . . ?
Si8 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si8 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si4 C86 H86A 109.5 . . ?
Si4 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Si4 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C77 C87 C55 102.59(13) . . ?
C77 C87 H87A 111.2 . . ?
C55 C87 H87A 111.2 . . ?
C77 C87 H87B 111.2 . . ?
C55 C87 H87B 111.2 . . ?
H87A C87 H87B 109.2 . . ?
Si14 C88 H88A 109.5 . . ?
Si14 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si14 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si8 C89 H89A 109.5 . . ?
Si8 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
Si8 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si15 C90 H90A 109.5 . . ?
Si15 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si15 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O1 C91 C39 106.76(12) . . ?
O1 C91 H91A 110.4 . . ?
C39 C91 H91A 110.4 . . ?
O1 C91 H91B 110.4 . . ?
C39 C91 H91B 110.4 . . ?
H91A C91 H91B 108.6 . . ?
Si11 C92 H92A 109.5 . . ?
Si11 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si11 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O3 C93 C106 106.26(14) . . ?
O3 C93 H93A 110.5 . . ?
C106 C93 H93A 110.5 . . ?
O3 C93 H93B 110.5 . . ?
C106 C93 H93B 110.5 . . ?
H93A C93 H93B 108.7 . . ?
O3 C93 H93C 110.5 . . ?
C106 C93 H93C 110.5 . . ?
O3 C93 H93D 110.5 . . ?
C106 C93 H93D 110.5 . . ?
H93C C93 H93D 108.7 . . ?
Si12 C94 H94A 109.5 . . ?
Si12 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
Si12 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O3 C95 C500 107.0(3) . . ?
O3 C95 C119 106.08(16) . . ?
O3 C95 H95A 110.5 . . ?
C119 C95 H95A 110.5 . . ?
O3 C95 H95B 110.5 . . ?
C119 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
O3 C95 H95C 110.3 . . ?
C500 C95 H95C 110.3 . . ?
O3 C95 H95D 110.3 . . ?
C500 C95 H95D 110.3 . . ?
H95C C95 H95D 108.6 . . ?
C63 C96 H96A 109.5 . . ?
C63 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C63 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C34 C97 H97A 109.5 . . ?
C34 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C34 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si14 C98 H98A 109.5 . . ?
Si14 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si14 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si11 C99 H99A 109.5 . . ?
Si11 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
Si11 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si9 C100 H10A 109.5 . . ?
Si9 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
Si9 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C34 C101 H10D 109.5 . . ?
C34 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C34 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si13 C102 H10G 109.5 . . ?
Si13 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
Si13 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C63 C103 H10J 109.5 . . ?
C63 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C63 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
Si8 C104 H10M 109.5 . . ?
Si8 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
Si8 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C58 C105 C79 103.55(13) . . ?
C58 C105 H10P 111.0 . . ?
C79 C105 H10P 111.0 . . ?
C58 C105 H10Q 111.0 . . ?
C79 C105 H10Q 111.0 . . ?
H10P C105 H10Q 109.0 . . ?
C500 C106 C93 107.1(3) . . ?
C93 C106 C119 102.58(17) . . ?
C93 C106 H93R 111.3 . . ?
C119 C106 H93R 111.2 . . ?
C93 C106 H93S 111.3 . . ?
C119 C106 H93S 111.2 . . ?
H93R C106 H93S 109.2 . . ?
Si12 C107 H93V 109.5 . . ?
Si12 C107 H93K 109.5 . . ?
H93V C107 H93K 109.5 . . ?
Si12 C107 H93T 109.5 . . ?
H93V C107 H93T 109.5 . . ?
H93K C107 H93T 109.5 . . ?
C114 C108 C113 103.69(16) . . ?
C114 C108 H93X 111.0 . . ?
C113 C108 H93X 111.0 . . ?
C114 C108 H93Y 111.0 . . ?
C113 C108 H93Y 111.0 . . ?
H93X C108 H93Y 109.0 . . ?
O5 C109 C114 106.24(16) . . ?
O5 C109 H93W 110.5 . . ?
C114 C109 H93W 110.5 . . ?
O5 C109 H10X 110.5 . . ?
C114 C109 H10X 110.5 . . ?
H93W C109 H10X 108.7 . . ?
O6 C110 C115 107.44(16) . . ?
O6 C110 H11A 110.2 . . ?
C115 C110 H11A 110.2 . . ?
O6 C110 H11B 110.2 . . ?
C115 C110 H11B 110.2 . . ?
H11A C110 H11B 108.5 . . ?
O4 C112 C77 106.96(14) . . ?
O4 C112 H11C 110.3 . . ?
C77 C112 H11C 110.3 . . ?
O4 C112 H11D 110.3 . . ?
C77 C112 H11D 110.3 . . ?
H11C C112 H11D 108.6 . . ?
O5 C113 C108 106.83(15) . . ?
O5 C113 H11E 110.4 . . ?
C108 C113 H11E 110.4 . . ?
O5 C113 H11F 110.4 . . ?
C108 C113 H11F 110.4 . . ?
H11E C113 H11F 108.6 . . ?
C108 C114 C109 105.30(18) . . ?
C108 C114 H11G 110.7 . . ?
C109 C114 H11G 110.7 . . ?
C108 C114 H11H 110.7 . . ?
C109 C114 H11H 110.7 . . ?
H11G C114 H11H 108.8 . . ?
C118 C115 C110 105.59(17) . . ?
C118 C115 H11I 110.6 . . ?
C110 C115 H11I 110.6 . . ?
C118 C115 H11J 110.6 . . ?
C110 C115 H11J 110.6 . . ?
H11I C115 H11J 108.8 . . ?
O6 C116 C118 103.40(18) . . ?
O6 C116 H11K 111.1 . . ?
C118 C116 H11K 111.1 . . ?
O6 C116 H11L 111.1 . . ?
C118 C116 H11L 111.1 . . ?
H11K C116 H11L 109.0 . . ?
C115 C118 C116 103.51(19) . . ?
C115 C118 H11M 111.1 . . ?
C116 C118 H11M 111.1 . . ?
C115 C118 H11N 111.1 . . ?
C116 C118 H11N 111.1 . . ?
H11M C118 H11N 109.0 . . ?
Si16 C200 H20A 109.5 . . ?
Si16 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
Si16 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
Si16 C201 H20D 109.5 . . ?
Si16 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
Si16 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
Si16 C202 H20G 109.5 . . ?
Si16 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
Si16 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
Si16 C300 H30T 109.5 . . ?
Si16 C300 H30U 109.5 . . ?
H30T C300 H30U 109.5 . . ?
Si16 C300 H30V 109.5 . . ?
H30T C300 H30V 109.5 . . ?
H30U C300 H30V 109.5 . . ?
Si16 C301 H30F 109.5 . . ?
Si16 C301 H30G 109.5 . . ?
H30F C301 H30G 109.5 . . ?
Si16 C301 H30H 109.5 . . ?
H30F C301 H30H 109.5 . . ?
H30G C301 H30H 109.5 . . ?
Si16 C302 H30I 109.5 . . ?
Si16 C302 H30J 109.5 . . ?
H30I C302 H30J 109.5 . . ?
Si16 C302 H30K 109.5 . . ?
H30I C302 H30K 109.5 . . ?
H30J C302 H30K 109.5 . . ?
O2 Li5 O1 112.95(13) . . ?
O2 Li5 Ge4 115.04(11) . . ?
O1 Li5 Ge4 110.92(10) . . ?
O2 Li5 Ge2 124.00(11) . . ?
O1 Li5 Ge2 100.64(10) . . ?
Ge4 Li5 Ge2 90.76(7) . . ?
O2 Li5 H401 105.4(5) . . ?
O1 Li5 H401 92.8(5) . . ?
Ge4 Li5 H401 117.7(6) . . ?
Ge2 Li5 H401 27.1(5) . . ?
C95 C119 C106 104.1(2) . . ?
C95 C119 H11O 110.9 . . ?
C106 C119 H11O 110.9 . . ?
C95 C119 H11P 110.9 . . ?
C106 C119 H11P 110.9 . . ?
H11O C119 H11P 109.0 . . ?
C95 C500 C106 104.9(4) . . ?
C95 C500 H50D 110.8 . . ?
C106 C500 H50D 110.8 . . ?
C95 C500 H50E 110.8 . . ?
C106 C500 H50E 110.8 . . ?
H50D C500 H50E 108.8 . . ?
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
Ge1 C10 2.0079(12) . ?
Ge1 Li1 2.654(2) . ?
Ge1 Li4 2.671(3) . ?
Ge1 H404 1.527(18) . ?
Ge1 H405 1.560(19) . ?
Li4 O3 1.890(3) . ?
Li4 Ge3 2.623(2) . ?
Li4 H404 1.909(18) . ?
Li4 H405 2.115(19) . ?
Li1 O6 1.930(3) . ?
Li1 O4 1.936(3) . ?
Li1 Ge3 2.996(3) . ?
Li1 H407 2.04(2) . ?
Ge2 C7 2.0217(11) . ?
Ge2 Li2 2.622(2) . ?
Ge2 Li5 3.061(2) . ?
Ge2 H400 1.547(19) . ?
Ge2 H401 1.549(19) . ?
Li2 O5 1.885(3) . ?
Li2 Ge4 2.623(2) . ?
Li2 H402 2.027(18) . ?
Li2 H403 2.040(19) . ?
Ge3 C15 2.0206(11) . ?
Ge3 H406 1.52(3) . ?
Ge3 H407 1.52(2) . ?
Ge4 C9 2.0067(12) . ?
Ge4 Li5 2.666(2) . ?
Ge4 H402 1.541(19) . ?
Ge4 H403 1.574(19) . ?
Si1 C41 1.8711(14) . ?
Si1 C45 1.8715(14) . ?
Si1 C27 1.8738(14) . ?
Si1 C13 1.8907(13) . ?
Si2 C52 1.8691(14) . ?
Si2 C51 1.8715(14) . ?
Si2 C46 1.8758(15) . ?
Si2 C35 1.8834(13) . ?
Si3 C42 1.8695(15) . ?
Si3 C73 1.8708(15) . ?
Si3 C59 1.8754(16) . ?
Si3 C37 1.8904(13) . ?
Si4 C86 1.8661(15) . ?
Si4 C44 1.8720(15) . ?
Si4 C62 1.8751(15) . ?
Si4 C35 1.8862(13) . ?
Si5 C72 1.8682(15) . ?
Si5 C83 1.8720(18) . ?
Si5 C50 1.8727(15) . ?
Si5 C29 1.8920(13) . ?
Si6 C74 1.8682(16) . ?
Si6 C82 1.8729(16) . ?
Si6 C53 1.8751(15) . ?
Si6 C13 1.8957(13) . ?
Si7 C57 1.8719(16) . ?
Si7 C30 1.8752(14) . ?
Si7 C43 1.8771(15) . ?
Si7 C37 1.8914(13) . ?
Si8 C104 1.8566(17) . ?
Si8 C85 1.8705(16) . ?
Si8 C89 1.8766(16) . ?
Si8 C25 1.8794(13) . ?
Si9 C67 1.8698(16) . ?
Si9 C100 1.8735(16) . ?
Si9 C64 1.8750(15) . ?
Si9 C25 1.8820(13) . ?
Si10 C80 1.8666(16) . ?
Si10 C38 1.8723(15) . ?
Si10 C61 1.8785(15) . ?
Si10 C49 1.8851(14) . ?
Si11 C99 1.8675(17) . ?
Si11 C92 1.8677(15) . ?
Si11 C54 1.8739(14) . ?
Si11 C49 1.8855(14) . ?
Si12 C107 1.8644(18) . ?
Si12 C69 1.8661(17) . ?
Si12 C94 1.8772(17) . ?
Si12 C32 1.8852(13) . ?
Si13 C102 1.8675(16) . ?
Si13 C84 1.8722(16) . ?
Si13 C78 1.8751(15) . ?
Si13 C32 1.8803(13) . ?
Si14 C88 1.8670(18) . ?
Si14 C98 1.8683(17) . ?
Si14 C71 1.8692(16) . ?
Si14 C40 1.9014(14) . ?
Si15 C81 1.8744(16) . ?
Si15 C76 1.8750(15) . ?
Si15 C90 1.8753(16) . ?
Si15 C40 1.8909(14) . ?
Si16 C300 1.785(7) . ?
Si16 C200 1.831(2) . ?
Si16 C202 1.847(2) . ?
Si16 C301 1.858(8) . ?
Si16 C29 1.8911(13) . ?
Si16 C201 1.905(2) . ?
Si16 C302 2.060(8) . ?
O1 C65 1.4451(17) . ?
O1 C91 1.4457(18) . ?
O1 Li5 1.954(3) . ?
O2 C58 1.4329(17) . ?
O2 C75 1.4422(18) . ?
O2 Li5 1.930(3) . ?
O3 C93 1.4415(19) . ?
O3 C95 1.4438(19) . ?
O4 C112 1.438(2) . ?
O4 C55 1.4453(17) . ?
O5 C113 1.439(2) . ?
O5 C109 1.4391(19) . ?
O6 C116 1.427(2) . ?
O6 C110 1.4309(19) . ?
C1 C4 1.3865(17) . ?
C1 C6 1.3968(17) . ?
C1 C33 1.5345(17) . ?
C2 C11 1.3864(17) . ?
C2 C3 1.4071(16) . ?
C2 H2 0.9500 . ?
C3 C9 1.4172(16) . ?
C3 C13 1.5222(17) . ?
C4 C5 1.4059(16) . ?
C4 H4 0.9500 . ?
C5 C7 1.4148(17) . ?
C5 C35 1.5215(17) . ?
C6 C18 1.4018(16) . ?
C6 H6 0.9500 . ?
C7 C18 1.4181(17) . ?
C8 C24 1.3987(16) . ?
C8 C9 1.4163(17) . ?
C8 C37 1.5237(16) . ?
C10 C23 1.4125(17) . ?
C10 C28 1.4214(16) . ?
C11 C24 1.3930(16) . ?
C11 C17 1.5343(17) . ?
C12 C14 1.3890(17) . ?
C12 C26 1.3926(18) . ?
C12 C34 1.5335(17) . ?
C13 H13 1.0000 . ?
C14 C21 1.4069(16) . ?
C14 H14 0.9500 . ?
C15 C21 1.4144(17) . ?
C15 C20 1.4187(17) . ?
C16 C19 1.3891(17) . ?
C16 C22 1.3924(18) . ?
C16 C63 1.5320(17) . ?
C17 C31 1.5337(18) . ?
C17 C66 1.5357(19) . ?
C17 C48 1.5402(19) . ?
C18 C32 1.5195(17) . ?
C19 C23 1.4046(16) . ?
C19 H19 0.9500 . ?
C20 C26 1.3977(16) . ?
C20 C49 1.5241(17) . ?
C21 C25 1.5173(17) . ?
C22 C28 1.3983(17) . ?
C22 H22 0.9500 . ?
C23 C29 1.5255(16) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C40 1.5252(17) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C33 C47 1.531(2) . ?
C33 C68 1.534(2) . ?
C33 C70 1.538(2) . ?
C34 C56 1.523(2) . ?
C34 C101 1.525(2) . ?
C34 C97 1.547(2) . ?
C35 H35 1.0000 . ?
C36 C63 1.5331(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C60 1.521(2) . ?
C39 C91 1.526(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 1.0000 . ?
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 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C87 1.514(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C105 1.512(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.509(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C96 1.533(2) . ?
C63 C103 1.539(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C79 1.532(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C112 1.502(2) . ?
C77 C87 1.512(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C105 1.529(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C106 1.503(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 H93C 0.9900 . ?
C93 H93D 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C500 1.479(6) . ?
C95 C119 1.485(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C106 C500 1.496(6) . ?
C106 C119 1.505(4) . ?
C106 H93R 0.9900 . ?
C106 H93S 0.9900 . ?
C107 H93V 0.9800 . ?
C107 H93K 0.9800 . ?
C107 H93T 0.9800 . ?
C108 C114 1.480(3) . ?
C108 C113 1.493(3) . ?
C108 H93X 0.9900 . ?
C108 H93Y 0.9900 . ?
C109 C114 1.493(3) . ?
C109 H93W 0.9900 . ?
C109 H10X 0.9900 . ?
C110 C115 1.488(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C118 1.484(4) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C116 C118 1.525(3) . ?
C116 H11K 0.9900 . ?
C116 H11L 0.9900 . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C300 H30T 0.9800 . ?
C300 H30U 0.9800 . ?
C300 H30V 0.9800 . ?
C301 H30F 0.9800 . ?
C301 H30G 0.9800 . ?
C301 H30H 0.9800 . ?
C302 H30I 0.9800 . ?
C302 H30J 0.9800 . ?
C302 H30K 0.9800 . ?
Li5 H401 2.052(19) . ?
C119 H11O 0.9900 . ?
C119 H11P 0.9900 . ?
C500 H50D 0.9900 . ?
C500 H50E 0.9900 . ?
