 
data_sh4162cu 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C128 H200 Li4 O2 Si10, 3(C6 H14)'  
_chemical_formula_sum 
 'C146 H242 Li4 O2 Si10' 
_chemical_formula_weight          2338.04 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Li'  'Li'   0.0008   0.0003 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.2541   0.3302 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 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' 
  
_cell_length_a                    13.6454(5) 
_cell_length_b                    15.2125(5) 
_cell_length_c                    19.0933(7) 
_cell_angle_alpha                 76.3140(10) 
_cell_angle_beta                  74.2330(10) 
_cell_angle_gamma                 76.5130(10) 
_cell_volume                      3645.0(2) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     9695 
_cell_measurement_theta_min       4.97 
_cell_measurement_theta_max       79.49 
  
_exptl_crystal_description        plate 
_exptl_crystal_colour             yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.065 
_exptl_crystal_F_000              1286 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.251 
_exptl_crystal_size_mid           0.083 
_exptl_crystal_size_min           0.040 
_exptl_absorpt_coefficient_mu     1.197 
_shelx_estimated_absorpt_T_min    0.753 
_shelx_estimated_absorpt_T_max    0.954 
_exptl_absorpt_correction_type   multi-scan 
_exptl_absorpt_correction_T_min  0.6614 
_exptl_absorpt_correction_T_max  0.7543 
_exptl_absorpt_process_details 
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             73063 
_diffrn_reflns_av_unetI/netI      0.0338 
_diffrn_reflns_av_R_equivalents   0.0381 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          4.074 
_diffrn_reflns_theta_max          80.513 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.975 
_diffrn_measured_fraction_theta_full  0.994 
_diffrn_reflns_Laue_measured_fraction_max    0.975 
_diffrn_reflns_Laue_measured_fraction_full   0.994 
_diffrn_reflns_point_group_measured_fraction_max   0.975 
_diffrn_reflns_point_group_measured_fraction_full  0.994 
_reflns_number_total              15601 
_reflns_number_gt                 14241 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0807P)²+2.6193P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          15601 
_refine_ls_number_parameters      804 
_refine_ls_number_restraints      231 
_refine_ls_R_factor_all           0.0582 
_refine_ls_R_factor_gt            0.0544 
_refine_ls_wR_factor_ref          0.1548 
_refine_ls_wR_factor_gt           0.1504 
_refine_ls_goodness_of_fit_ref    1.049 
_refine_ls_restrained_S_all       1.146 
_refine_ls_shift/su_max           0.011 
_refine_ls_shift/su_mean          0.000 
  
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 
Si1 Si 0.56433(3) 0.52185(3) 0.36430(2) 0.02393(11) Uani 1 1 d . . . . . 
Si2 Si 0.61865(3) 0.35910(3) 0.38523(2) 0.02203(11) Uani 1 1 d . . . . . 
Si3 Si 0.60674(3) 0.33910(3) 0.26981(2) 0.02168(11) Uani 1 1 d . . . . . 
Si4 Si 0.47442(3) 0.46384(3) 0.30349(2) 0.02285(11) Uani 1 1 d . . . . . 
Si5 Si 0.44234(3) 0.40906(3) 0.43294(2) 0.02458(11) Uani 1 1 d . . . . . 
C1 C 0.71785(13) 0.31699(12) 0.44662(9) 0.0247(3) Uani 1 1 d . . . . . 
C2 C 0.69899(13) 0.25356(12) 0.51418(10) 0.0272(3) Uani 1 1 d . . . . . 
C3 C 0.76138(16) 0.23896(14) 0.56468(11) 0.0356(4) Uani 1 1 d . . . . . 
H3 H 0.744398 0.199502 0.611159 0.043 Uiso 1 1 calc R U . . . 
C4 C 0.84730(16) 0.28044(16) 0.54885(12) 0.0404(5) Uani 1 1 d . . . . . 
C5 C 0.87020(16) 0.33692(16) 0.48027(12) 0.0388(4) Uani 1 1 d . . . . . 
H5 H 0.930633 0.363486 0.467544 0.047 Uiso 1 1 calc R U . . . 
C6 C 0.80841(14) 0.35651(13) 0.42908(10) 0.0299(4) Uani 1 1 d . . . . . 
C7 C 0.61933(14) 0.19168(12) 0.53172(10) 0.0284(3) Uani 1 1 d . . . . . 
H7 H 0.579178 0.211167 0.492215 0.034 Uiso 1 1 calc R U . . . 
C8 C 0.54298(16) 0.19486(14) 0.60630(11) 0.0361(4) Uani 1 1 d . . . . . 
H8A H 0.515020 0.259070 0.611430 0.054 Uiso 1 1 calc R U . . . 
H8B H 0.578508 0.163831 0.646142 0.054 Uiso 1 1 calc R U . . . 
H8C H 0.486257 0.163726 0.609325 0.054 Uiso 1 1 calc R U . . . 
C9 C 0.67610(17) 0.09256(14) 0.52935(12) 0.0402(4) Uani 1 1 d . . . . . 
H9A H 0.625428 0.052100 0.540129 0.060 Uiso 1 1 calc R U . . . 
H9B H 0.718178 0.072912 0.566411 0.060 Uiso 1 1 calc R U . . . 
H9C H 0.721015 0.089217 0.480002 0.060 Uiso 1 1 calc R U . . . 
C10A C 0.9182(2) 0.26583(19) 0.60152(14) 0.0392(6) Uani 0.847(5) 1 d D U P A 1 
H10A H 0.991476 0.253382 0.572713 0.047 Uiso 0.847(5) 1 calc R U P A 1 
C11A C 0.9018(3) 0.3549(2) 0.63033(19) 0.0554(9) Uani 0.847(5) 1 d D U P A 1 
H11A H 0.914542 0.405574 0.588412 0.083 Uiso 0.847(5) 1 calc R U P A 1 
H11B H 0.949848 0.348045 0.661992 0.083 Uiso 0.847(5) 1 calc R U P A 1 
H11C H 0.830426 0.368163 0.659064 0.083 Uiso 0.847(5) 1 calc R U P A 1 
C10B C 0.8736(11) 0.2901(6) 0.6290(9) 0.045(2) Uani 0.153(5) 1 d D U P A 2 
H10B H 0.810173 0.321085 0.660835 0.054 Uiso 0.153(5) 1 calc R U P A 2 
C11B C 0.9564(13) 0.3506(12) 0.6033(9) 0.046(3) Uani 0.153(5) 1 d D U P A 2 
H11D H 0.926225 0.412843 0.581918 0.069 Uiso 0.153(5) 1 calc R U P A 2 
H11E H 1.013467 0.324681 0.565888 0.069 Uiso 0.153(5) 1 calc R U P A 2 
H11F H 0.982564 0.352952 0.645696 0.069 Uiso 0.153(5) 1 calc R U P A 2 
C12 C 0.9026(2) 0.1879(2) 0.66580(14) 0.0598(7) Uani 1 1 d D . . . . 
H12A H 0.914716 0.130400 0.647460 0.090 Uiso 1 1 calc R U . A 1 
H12B H 0.831462 0.199335 0.695386 0.090 Uiso 1 1 calc R U . A 1 
H12C H 0.951229 0.182933 0.696586 0.090 Uiso 1 1 calc R U . A 1 
C13 C 0.84563(14) 0.41491(15) 0.35444(11) 0.0361(4) Uani 1 1 d . . . . . 
H13 H 0.788425 0.431155 0.327619 0.043 Uiso 1 1 calc R U . . . 
C14 C 0.87110(19) 0.50432(16) 0.36132(16) 0.0521(6) Uani 1 1 d . . . . . 
H14A H 0.883733 0.543970 0.312395 0.078 Uiso 1 1 calc R U . . . 
H14B H 0.933144 0.490755 0.381235 0.078 Uiso 1 1 calc R U . . . 
H14C H 0.812806 0.535801 0.394746 0.078 Uiso 1 1 calc R U . . . 
C15 C 0.93896(18) 0.36072(19) 0.30821(13) 0.0476(5) Uani 1 1 d . . . . . 
H15A H 0.960772 0.399042 0.259761 0.071 Uiso 1 1 calc R U . . . 
H15B H 0.920158 0.305419 0.301440 0.071 Uiso 1 1 calc R U . . . 
H15C H 0.995950 0.342853 0.333722 0.071 Uiso 1 1 calc R U . . . 
C16 C 0.74189(13) 0.33882(12) 0.20345(9) 0.0241(3) Uani 1 1 d . . . . . 
C17 C 0.77818(13) 0.41684(12) 0.15565(9) 0.0252(3) Uani 1 1 d . . . . . 
C18 C 0.88012(14) 0.40867(12) 0.11288(10) 0.0282(3) Uani 1 1 d . . . . . 
H18 H 0.903038 0.462130 0.081657 0.034 Uiso 1 1 calc R U . . . 
C19 C 0.94867(14) 0.32552(13) 0.11445(10) 0.0297(4) Uani 1 1 d . . . . . 
C20 C 0.91289(14) 0.24894(13) 0.16118(10) 0.0310(4) Uani 1 1 d . . . . . 
H20 H 0.958214 0.191048 0.162903 0.037 Uiso 1 1 calc R U . . . 
C21 C 0.81279(14) 0.25400(12) 0.20565(9) 0.0274(3) Uani 1 1 d . . . . . 
C22 C 0.71169(14) 0.51248(12) 0.14723(10) 0.0286(4) Uani 1 1 d . . . . . 
H22 H 0.640213 0.507177 0.177490 0.034 Uiso 1 1 calc R U . . . 
C23 C 0.70411(16) 0.55134(14) 0.06679(11) 0.0364(4) Uani 1 1 d . . . . . 
H23A H 0.773488 0.555796 0.035557 0.055 Uiso 1 1 calc R U . . . 
H23B H 0.660496 0.612595 0.063738 0.055 Uiso 1 1 calc R U . . . 
H23C H 0.673497 0.510481 0.049610 0.055 Uiso 1 1 calc R U . . . 
C24 C 0.75143(16) 0.57939(13) 0.17650(11) 0.0365(4) Uani 1 1 d . . . . . 
H24A H 0.821652 0.585805 0.147850 0.055 Uiso 1 1 calc R U . . . 
H24B H 0.752470 0.555753 0.228756 0.055 Uiso 1 1 calc R U . . . 
H24C H 0.705669 0.639533 0.171681 0.055 Uiso 1 1 calc R U . . . 
C25 C 1.05869(15) 0.31915(14) 0.06794(11) 0.0377(4) Uani 1 1 d . . . . . 
H25 H 1.065253 0.380565 0.035466 0.045 Uiso 1 1 calc R U . . . 
C26 C 1.0837(2) 0.24853(18) 0.01807(14) 0.0578(7) Uani 1 1 d . . . . . 
H26A H 1.031850 0.262290 -0.011708 0.087 Uiso 1 1 calc R U . . . 
H26B H 1.082815 0.186932 0.048567 0.087 Uiso 1 1 calc R U . . . 
H26C H 1.152453 0.250863 -0.014763 0.087 Uiso 1 1 calc R U . . . 
C27 C 1.13670(17) 0.2975(2) 0.11670(15) 0.0567(7) Uani 1 1 d . . . . . 
H27A H 1.206620 0.298029 0.085284 0.085 Uiso 1 1 calc R U . . . 
H27B H 1.133421 0.236656 0.148070 0.085 Uiso 1 1 calc R U . . . 
H27C H 1.120052 0.344021 0.148002 0.085 Uiso 1 1 calc R U . . . 
C28 C 0.78486(14) 0.16427(12) 0.25468(11) 0.0314(4) Uani 1 1 d . . . . . 
H28 H 0.713777 0.179239 0.286239 0.038 Uiso 1 1 calc R U . . . 
C29 C 0.7806(2) 0.09793(15) 0.20700(13) 0.0459(5) Uani 1 1 d . . . . . 
H29A H 0.728881 0.126431 0.177548 0.069 Uiso 1 1 calc R U . . . 
H29B H 0.761614 0.040969 0.239067 0.069 Uiso 1 1 calc R U . . . 
H29C H 0.848668 0.083887 0.173851 0.069 Uiso 1 1 calc R U . . . 
C30 C 0.85793(17) 0.11958(15) 0.30660(13) 0.0435(5) Uani 1 1 d . . . . . 
H30A H 0.928655 0.104812 0.277258 0.065 Uiso 1 1 calc R U . . . 
H30B H 0.836029 0.063016 0.337403 0.065 Uiso 1 1 calc R U . . . 
H30C H 0.855895 0.162269 0.338408 0.065 Uiso 1 1 calc R U . . . 
C31 C 0.54727(13) 0.24961(12) 0.24569(10) 0.0272(3) Uani 1 1 d . . . . . 
C32 C 0.51604(15) 0.16987(13) 0.29427(10) 0.0315(4) Uani 1 1 d . . . . . 
C33 C 0.47303(18) 0.11149(15) 0.26967(13) 0.0417(5) Uani 1 1 d . . . . . 
H33 H 0.452043 0.058796 0.303440 0.050 Uiso 1 1 calc R U . . . 
C34 C 0.4596(2) 0.12699(17) 0.19821(14) 0.0492(5) Uani 1 1 d . . . . . 
C35 C 0.48971(19) 0.20494(16) 0.15082(12) 0.0447(5) Uani 1 1 d . . . . . 
H35 H 0.481765 0.217016 0.101338 0.054 Uiso 1 1 calc R U . . . 
C36 C 0.53143(15) 0.26665(14) 0.17305(10) 0.0330(4) Uani 1 1 d . . . . . 
C37 C 0.52709(15) 0.14277(13) 0.37396(10) 0.0322(4) Uani 1 1 d . . . . . 
H37 H 0.570606 0.183216 0.380865 0.039 Uiso 1 1 calc R U . . . 
C38 C 0.58229(17) 0.04283(14) 0.39138(12) 0.0399(4) Uani 1 1 d . . . . . 
H38A H 0.541817 0.001541 0.384294 0.060 Uiso 1 1 calc R U . . . 
H38B H 0.589135 0.028247 0.442841 0.060 Uiso 1 1 calc R U . . . 
H38C H 0.651187 0.034835 0.358141 0.060 Uiso 1 1 calc R U . . . 
C39 C 0.42189(17) 0.15882(14) 0.42818(12) 0.0403(4) Uani 1 1 d . . . . . 
H39A H 0.389986 0.223908 0.418451 0.060 Uiso 1 1 calc R U . . . 
H39B H 0.431420 0.141758 0.479030 0.060 Uiso 1 1 calc R U . . . 
H39C H 0.376871 0.121058 0.421806 0.060 Uiso 1 1 calc R U . . . 
C40 C 0.4103(3) 0.0606(2) 0.17590(19) 0.0755(10) Uani 1 1 d D . . . . 
H40A H 0.453205 -0.001748 0.186762 0.091 Uiso 0.749(6) 1 calc R U P B 1 
H40B H 0.400546 0.088416 0.124726 0.091 Uiso 0.251(6) 1 calc R U P B 2 
C41A C 0.4093(5) 0.0772(4) 0.0966(3) 0.0978(17) Uani 0.749(6) 1 d D . P B 1 
H41A H 0.365338 0.136658 0.083605 0.147 Uiso 0.749(6) 1 calc R U P B 1 
H41B H 0.381961 0.028179 0.087063 0.147 Uiso 0.749(6) 1 calc R U P B 1 
H41C H 0.479980 0.077889 0.066539 0.147 Uiso 0.749(6) 1 calc R U P B 1 
C41B C 0.4740(13) -0.0278(9) 0.1716(9) 0.0978(17) Uani 0.251(6) 1 d D . P B 2 
H41D H 0.437919 -0.066356 0.156495 0.147 Uiso 0.251(6) 1 calc R U P B 2 
H41E H 0.488570 -0.056853 0.220133 0.147 Uiso 0.251(6) 1 calc R U P B 2 
H41F H 0.539195 -0.020860 0.135063 0.147 Uiso 0.251(6) 1 calc R U P B 2 
C42 C 0.3004(3) 0.0554(3) 0.2259(2) 0.0994(14) Uani 1 1 d D . . . . 
H42A H 0.255784 0.115854 0.218839 0.149 Uiso 1 1 calc R U . . . 
H42B H 0.304796 0.036685 0.277904 0.149 Uiso 1 1 calc R U . . . 
H42C H 0.271206 0.010194 0.212611 0.149 Uiso 1 1 calc R U . . . 
C43 C 0.55715(16) 0.35172(14) 0.11590(10) 0.0338(4) Uani 1 1 d . . . . . 
H43 H 0.581039 0.391228 0.140635 0.041 Uiso 1 1 calc R U . . . 
C44 C 0.46145(17) 0.40805(16) 0.08881(11) 0.0412(5) Uani 1 1 d . . . . . 
H44A H 0.477275 0.467071 0.058837 0.062 Uiso 1 1 calc R U . . . 
H44B H 0.404215 0.419072 0.131519 0.062 Uiso 1 1 calc R U . . . 
H44C H 0.441577 0.374089 0.058746 0.062 Uiso 1 1 calc R U . . . 
C45 C 0.64577(18) 0.32558(17) 0.05113(11) 0.0433(5) Uani 1 1 d . . . . . 
H45A H 0.658136 0.380923 0.013904 0.065 Uiso 1 1 calc R U . . . 
H45B H 0.627170 0.281818 0.028833 0.065 Uiso 1 1 calc R U . . . 
H45C H 0.708709 0.297268 0.069203 0.065 Uiso 1 1 calc R U . . . 
C46 C 0.36407(13) 0.51943(12) 0.25401(9) 0.0265(3) Uani 1 1 d . . . . . 
C47 C 0.36288(13) 0.60484(12) 0.20399(9) 0.0271(3) Uani 1 1 d . . . . . 
C48 C 0.28379(14) 0.63831(13) 0.16588(10) 0.0308(4) Uani 1 1 d . . . . . 
H48 H 0.284539 0.695375 0.132265 0.037 Uiso 1 1 calc R U . . . 
C49 C 0.20411(14) 0.59111(14) 0.17539(10) 0.0329(4) Uani 1 1 d . . . . . 
C50 C 0.20424(14) 0.50846(14) 0.22522(11) 0.0341(4) Uani 1 1 d . . . . . 
H50 H 0.149337 0.475982 0.233377 0.041 Uiso 1 1 calc R U . . . 
C51 C 0.28262(14) 0.47123(13) 0.26393(10) 0.0303(4) Uani 1 1 d . . . . . 
C52 C 0.44534(14) 0.66286(12) 0.19088(10) 0.0285(3) Uani 1 1 d . . . . . 
H52 H 0.510616 0.619945 0.199053 0.034 Uiso 1 1 calc R U . . . 
C53 C 0.46935(16) 0.71945(15) 0.11233(11) 0.0379(4) Uani 1 1 d . . . . . 
H53A H 0.480898 0.679748 0.076160 0.057 Uiso 1 1 calc R U . . . 
H53B H 0.531669 0.745196 0.104950 0.057 Uiso 1 1 calc R U . . . 
H53C H 0.410838 0.769575 0.105676 0.057 Uiso 1 1 calc R U . . . 
C54 C 0.41462(18) 0.72634(15) 0.24737(12) 0.0406(4) Uani 1 1 d . . . . . 
H54A H 0.471402 0.758668 0.241645 0.061 Uiso 1 1 calc R U . . . 
H54B H 0.400212 0.689816 0.297500 0.061 Uiso 1 1 calc R U . . . 
H54C H 0.352530 0.771275 0.239245 0.061 Uiso 1 1 calc R U . . . 
C55 C 0.12049(15) 0.63077(15) 0.13168(11) 0.0360(4) Uani 1 1 d . . . . . 
H55 H 0.149616 0.675043 0.087358 0.043 Uiso 1 1 calc R U . . . 
C56 C 0.0894(2) 0.55831(18) 0.10370(14) 0.0514(6) Uani 1 1 d . . . . . 
H56A H 0.043980 0.588392 0.069700 0.077 Uiso 1 1 calc R U . . . 
H56B H 0.052586 0.518181 0.145703 0.077 Uiso 1 1 calc R U . . . 
H56C H 0.151486 0.521534 0.077618 0.077 Uiso 1 1 calc R U . . . 
C57 C 0.02627(18) 0.68490(19) 0.17723(13) 0.0502(6) Uani 1 1 d . . . . . 
H57A H 0.047207 0.734321 0.191484 0.075 Uiso 1 1 calc R U . . . 
H57B H -0.003322 0.643672 0.221843 0.075 Uiso 1 1 calc R U . . . 
H57C H -0.025637 0.711481 0.147627 0.075 Uiso 1 1 calc R U . . . 
C58 C 0.27592(14) 0.37828(14) 0.31535(11) 0.0351(4) Uani 1 1 d . . . . . 
H58 H 0.344444 0.354214 0.328772 0.042 Uiso 1 1 calc R U . . . 
C59 C 0.25553(17) 0.30712(16) 0.27879(14) 0.0437(5) Uani 1 1 d . . . . . 
H59A H 0.185309 0.325023 0.270296 0.066 Uiso 1 1 calc R U . . . 
H59B H 0.262414 0.246691 0.311293 0.066 Uiso 1 1 calc R U . . . 
H59C H 0.305800 0.304048 0.231355 0.066 Uiso 1 1 calc R U . . . 
C60 C 0.19454(17) 0.38952(17) 0.38701(12) 0.0446(5) Uani 1 1 d . . . . . 
H60A H 0.127010 0.417138 0.375457 0.067 Uiso 1 1 calc R U . . . 
H60B H 0.213803 0.429510 0.412514 0.067 Uiso 1 1 calc R U . . . 
H60C H 0.190575 0.329144 0.419069 0.067 Uiso 1 1 calc R U . . . 
Li1 Li 0.5885(3) 0.4352(2) 0.51021(19) 0.0369(7) Uani 1 1 d . . . . . 
Li2 Li 0.3679(3) 0.3717(2) 0.57602(18) 0.0371(7) Uani 1 1 d . . . . . 
O O 0.28461(12) 0.28464(10) 0.62573(8) 0.0422(3) Uani 1 1 d . . . . . 
C61 C 0.2666(2) 0.24711(18) 0.70354(15) 0.0586(7) Uani 1 1 d D . . . . 
H61A H 0.206192 0.286322 0.730162 0.070 Uiso 0.440(9) 1 calc R U P C 1 
H61B H 0.327623 0.247807 0.721870 0.070 Uiso 0.440(9) 1 calc R U P C 1 
H61C H 0.225513 0.293645 0.733731 0.070 Uiso 0.560(9) 1 calc R U P C 2 
H61D H 0.332088 0.219797 0.719576 0.070 Uiso 0.560(9) 1 calc R U P C 2 
C62A C 0.2473(6) 0.1524(4) 0.7199(5) 0.0597(15) Uani 0.440(9) 1 d D U P C 1 
H62A H 0.206033 0.134844 0.770749 0.072 Uiso 0.440(9) 1 calc R U P C 1 
H62B H 0.311227 0.106189 0.709661 0.072 Uiso 0.440(9) 1 calc R U P C 1 
C63A C 0.1852(7) 0.1737(5) 0.6614(5) 0.0643(16) Uani 0.440(9) 1 d D U P C 1 
H63A H 0.111352 0.193138 0.684594 0.077 Uiso 0.440(9) 1 calc R U P C 1 
H63B H 0.191289 0.116583 0.642936 0.077 Uiso 0.440(9) 1 calc R U P C 1 
C62B C 0.2028(7) 0.1710(4) 0.7064(4) 0.0728(16) Uani 0.560(9) 1 d D U P C 2 
H62C H 0.231291 0.111863 0.735079 0.087 Uiso 0.560(9) 1 calc R U P C 2 
H62D H 0.129660 0.189417 0.731795 0.087 Uiso 0.560(9) 1 calc R U P C 2 
C63B C 0.2079(4) 0.1585(3) 0.6284(4) 0.0521(12) Uani 0.560(9) 1 d D U P C 2 
H63C H 0.268169 0.112298 0.610284 0.063 Uiso 0.560(9) 1 calc R U P C 2 
H63D H 0.143321 0.143167 0.624084 0.063 Uiso 0.560(9) 1 calc R U P C 2 
C64 C 0.2199(2) 0.2515(2) 0.59275(19) 0.0720(9) Uani 1 1 d D . . . . 
H64A H 0.259534 0.225964 0.548034 0.086 Uiso 0.440(9) 1 calc R U P C 1 
H64B H 0.160671 0.299291 0.580977 0.086 Uiso 0.440(9) 1 calc R U P C 1 
H64C H 0.151103 0.292012 0.597650 0.086 Uiso 0.560(9) 1 calc R U P C 2 
H64D H 0.251565 0.253405 0.539327 0.086 Uiso 0.560(9) 1 calc R U P C 2 
C1A_1 C 0.1567(16) 0.9184(11) 0.1226(9) 0.128(3) Uani 0.358(10) 1 d D U P D 1 
H1A_1 H 0.131965 0.956329 0.161063 0.193 Uiso 0.358(10) 1 calc R U P D 1 
H1B_1 H 0.224961 0.930147 0.093241 0.193 Uiso 0.358(10) 1 calc R U P D 1 
H1C_1 H 0.162005 0.853239 0.145933 0.193 Uiso 0.358(10) 1 calc R U P D 1 
C1B_1 C 0.0992(10) 0.9640(6) 0.1394(5) 0.128(3) Uani 0.642(10) 1 d D U P D 2 
H1D_1 H 0.033589 0.970418 0.176548 0.193 Uiso 0.642(10) 1 calc R U P D 2 
H1E_1 H 0.125462 1.021936 0.125945 0.193 Uiso 0.642(10) 1 calc R U P D 2 
H1F_1 H 0.149754 0.914576 0.159920 0.193 Uiso 0.642(10) 1 calc R U P D 2 
C2_1 C 0.0824(6) 0.9419(5) 0.0734(4) 0.163(3) Uani 1 1 d D U . . . 
H2A_1 H 0.024468 0.907314 0.091246 0.195 Uiso 1 1 calc R U . D 1 
H2B_1 H 0.057180 1.008635 0.059473 0.195 Uiso 1 1 calc R U . D 1 
C3_1 C 0.1688(6) 0.9031(5) 0.0174(4) 0.179(3) Uani 1 1 d D U . . . 
H3A_1 H 0.138949 0.890968 -0.020474 0.215 Uiso 1 1 calc R U . D 1 
H3B_1 H 0.201798 0.842924 0.041835 0.215 Uiso 1 1 calc R U . D 1 
C4_1 C 0.2510(7) 0.9570(6) -0.0216(4) 0.172(3) Uani 1 1 d D U . . . 
H4A_1 H 0.281701 0.967849 0.016317 0.207 Uiso 1 1 calc R U . . . 
H4B_1 H 0.305873 0.917825 -0.052440 0.207 Uiso 1 1 calc R U . . . 
C5_1 C 0.2265(8) 1.0439(5) -0.0681(5) 0.209(4) Uani 1 1 d D U . . . 
H5A_1 H 0.171635 1.083226 -0.037489 0.251 Uiso 1 1 calc R U . . . 
H5B_1 H 0.196368 1.033217 -0.106388 0.251 Uiso 1 1 calc R U . . . 
C6_1 C 0.3130(7) 1.0984(6) -0.1076(4) 0.191(4) Uani 1 1 d D U . . . 
H6A_1 H 0.284139 1.157863 -0.134479 0.286 Uiso 1 1 calc R U . . . 
H6B_1 H 0.364957 1.063871 -0.142586 0.286 Uiso 1 1 calc R U . . . 
H6C_1 H 0.345586 1.108664 -0.071030 0.286 Uiso 1 1 calc R U . . . 
C1_2 C 0.1209(7) 0.1293(6) 0.4413(5) 0.084(2) Uiso 0.5 1 d D U P . . 
H1A_2 H 0.175887 0.153343 0.401536 0.127 Uiso 0.5 1 calc R U P . . 
H1B_2 H 0.150215 0.093047 0.482979 0.127 Uiso 0.5 1 calc R U P . . 
H1C_2 H 0.067924 0.180649 0.457749 0.127 Uiso 0.5 1 calc R U P . . 
C2_2 C 0.0749(7) 0.0720(7) 0.4144(5) 0.094(2) Uiso 0.5 1 d D U P . . 
H2A_2 H 0.129748 0.022624 0.395042 0.113 Uiso 0.5 1 calc R U P . . 
H2B_2 H 0.044789 0.109413 0.372719 0.113 Uiso 0.5 1 calc R U P . . 
C3_2 C -0.0095(8) 0.0283(7) 0.4735(6) 0.095(3) Uiso 0.5 1 d D U P . . 
H3A_2 H -0.068286 0.080424 0.479440 0.114 Uiso 0.5 1 calc R U P . . 
H3B_2 H -0.029925 -0.011014 0.447324 0.114 Uiso 0.5 1 calc R U P . . 
C4_2 C -0.0168(14) -0.0220(10) 0.5442(8) 0.147(5) Uiso 0.5 1 d D U P F . 
H4A_2 H -0.066271 0.017081 0.577808 0.176 Uiso 0.5 1 calc R U P . . 
H4B_2 H 0.051691 -0.030265 0.555676 0.176 Uiso 0.5 1 calc R U P . . 
C5_2 C -0.0479(11) -0.1148(9) 0.5658(7) 0.139(4) Uiso 0.5 1 d D U P . . 
H5A_2 H 0.015504 -0.161866 0.556570 0.167 Uiso 0.5 1 calc R U P E 1 
H5B_2 H -0.078288 -0.125673 0.619786 0.167 Uiso 0.5 1 calc R U P E 1 
C6_2 C -0.1208(10) -0.1290(10) 0.5286(8) 0.134(5) Uiso 0.5 1 d D U P F 1 
H6A_2 H -0.110059 -0.194405 0.526487 0.200 Uiso 0.5 1 calc R U P F 1 
H6B_2 H -0.110101 -0.092888 0.478201 0.200 Uiso 0.5 1 calc R U P F 1 
H6C_2 H -0.191617 -0.109376 0.555964 0.200 Uiso 0.5 1 calc R U P F 1 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Si1 Si4 2.3229(6) . ? 
Si1 Si2 2.3822(6) . ? 
Si1 Si5 2.5524(6) . ? 
Si1 Li2 2.631(3) 2_666 ? 
Si1 Li1 2.812(3) 2_666 ? 
Si1 Li1 2.858(3) . ? 
Si2 C1 1.9285(17) . ? 
Si2 Si5 2.3407(6) . ? 
Si2 Si3 2.3475(6) . ? 
Si2 Li1 2.785(3) . ? 
Si2 Si4 2.8067(6) . ? 
Si3 C16 1.9327(17) . ? 
Si3 C31 1.9336(18) . ? 
Si3 Si4 2.3713(6) . ? 
Si4 C46 1.9173(17) . ? 
Si4 Si5 2.3670(6) . ? 
Si5 Li2 2.616(3) . ? 
Si5 Li1 2.733(3) 2_666 ? 
Si5 Li1 2.926(4) . ? 
C1 C2 1.417(2) . ? 
C1 C6 1.424(2) . ? 
C1 Li1 2.492(4) . ? 
C2 C3 1.400(2) . ? 
C2 C7 1.520(2) . ? 
C3 C4 1.388(3) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.386(3) . ? 
C4 C10A 1.523(3) . ? 
C4 C10B 1.710(15) . ? 
C5 C6 1.396(3) . ? 
C5 H5 0.9500 . ? 
C6 C13 1.515(3) . ? 
C7 C8 1.523(3) . ? 
C7 C9 1.531(3) . ? 
C7 H7 1.0000 . ? 
C8 H8A 0.9800 . ? 
C8 H8B 0.9800 . ? 
C8 H8C 0.9800 . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10A C12 1.498(3) . ? 
C10A C11A 1.527(4) . ? 
C10A H10A 1.0000 . ? 
C11A H11A 0.9800 . ? 
C11A H11B 0.9800 . ? 
C11A H11C 0.9800 . ? 
C10B C11B 1.526(8) . ? 
C10B C12 1.554(8) . ? 
C10B H10B 1.0000 . ? 
C11B H11D 0.9800 . ? 
C11B H11E 0.9800 . ? 
C11B H11F 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
C13 C14 1.522(3) . ? 
C13 C15 1.525(3) . ? 
C13 H13 1.0000 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 C17 1.415(2) . ? 
C16 C21 1.420(2) . ? 
C17 C18 1.403(2) . ? 
C17 C22 1.523(2) . ? 
C18 C19 1.386(3) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.389(3) . ? 
C19 C25 1.517(3) . ? 
C20 C21 1.394(3) . ? 
C20 H20 0.9500 . ? 
C21 C28 1.526(2) . ? 
C22 C24 1.528(3) . ? 
C22 C23 1.532(3) . ? 
C22 H22 1.0000 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 C26 1.521(3) . ? 
C25 C27 1.529(3) . ? 
C25 H25 1.0000 . ? 
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 C30 1.530(3) . ? 
C28 C29 1.530(3) . ? 
C28 H28 1.0000 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C30 H30A 0.9800 . ? 
C30 H30B 0.9800 . ? 
C30 H30C 0.9800 . ? 
C31 C36 1.416(2) . ? 
C31 C32 1.417(2) . ? 
C32 C33 1.394(3) . ? 
C32 C37 1.519(3) . ? 
C33 C34 1.384(3) . ? 
C33 H33 0.9500 . ? 
C34 C35 1.382(3) . ? 
C34 C40 1.526(3) . ? 
C35 C36 1.398(3) . ? 
C35 H35 0.9500 . ? 
C36 C43 1.524(3) . ? 
C37 C39 1.530(3) . ? 
C37 C38 1.534(3) . ? 
C37 H37 1.0000 . ? 
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 C41B 1.428(13) . ? 
C40 C41A 1.478(6) . ? 
C40 C42 1.552(5) . ? 
C40 H40A 1.0000 . ? 
C40 H40B 1.0000 . ? 
C41A H41A 0.9800 . ? 
C41A H41B 0.9800 . ? 
C41A H41C 0.9800 . ? 
C41B H41D 0.9800 . ? 
C41B H41E 0.9800 . ? 
C41B H41F 0.9800 . ? 
C42 H42A 0.9800 . ? 
C42 H42B 0.9800 . ? 
C42 H42C 0.9800 . ? 
C43 C44 1.530(3) . ? 
C43 C45 1.531(3) . ? 
C43 H43 1.0000 . ? 
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 C51 1.417(2) . ? 
C46 C47 1.418(2) . ? 
C47 C48 1.396(2) . ? 
C47 C52 1.521(2) . ? 
C48 C49 1.388(3) . ? 
C48 H48 0.9500 . ? 
C49 C50 1.386(3) . ? 
C49 C55 1.523(2) . ? 
C50 C51 1.400(2) . ? 
C50 H50 0.9500 . ? 
C51 C58 1.525(3) . ? 
C52 C54 1.526(3) . ? 
C52 C53 1.533(3) . ? 
C52 H52 1.0000 . ? 
C53 H53A 0.9800 . ? 
C53 H53B 0.9800 . ? 
C53 H53C 0.9800 . ? 
C54 H54A 0.9800 . ? 
C54 H54B 0.9800 . ? 
C54 H54C 0.9800 . ? 
C55 C56 1.517(3) . ? 
C55 C57 1.525(3) . ? 
C55 H55 1.0000 . ? 
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 C60 1.527(3) . ? 
C58 C59 1.530(3) . ? 
C58 H58 1.0000 . ? 
C59 H59A 0.9800 . ? 
C59 H59B 0.9800 . ? 
C59 H59C 0.9800 . ? 
C60 H60A 0.9800 . ? 
C60 H60B 0.9800 . ? 
C60 H60C 0.9800 . ? 
Li1 Li1 2.793(7) 2_666 ? 
Li1 Li2 3.112(5) 2_666 ? 
Li1 Li2 3.210(5) . ? 
Li2 O 1.862(4) . ? 
O C61 1.435(3) . ? 
O C64 1.446(3) . ? 
C61 C62A 1.470(5) . ? 
C61 C62B 1.587(6) . ? 
C61 H61A 0.9900 . ? 
C61 H61B 0.9900 . ? 
C61 H61C 0.9900 . ? 
C61 H61D 0.9900 . ? 
C62A C63A 1.512(13) . ? 
C62A H62A 0.9900 . ? 
C62A H62B 0.9900 . ? 
C63A C64 1.592(6) . ? 
C63A H63A 0.9900 . ? 
C63A H63B 0.9900 . ? 
C62B C63B 1.527(10) . ? 
C62B H62C 0.9900 . ? 
C62B H62D 0.9900 . ? 
C63B C64 1.444(5) . ? 
C63B H63C 0.9900 . ? 
C63B H63D 0.9900 . ? 
C64 H64A 0.9900 . ? 
C64 H64B 0.9900 . ? 
C64 H64C 0.9900 . ? 
C64 H64D 0.9900 . ? 
C1A_1 C2_1 1.493(12) . ? 
C1A_1 C3_1 2.036(16) . ? 
C1A_1 H1A_1 0.9800 . ? 
C1A_1 H1B_1 0.9800 . ? 
C1A_1 H1C_1 0.9800 . ? 
C1B_1 C2_1 1.466(9) . ? 
C1B_1 H1D_1 0.9800 . ? 
C1B_1 H1E_1 0.9800 . ? 
C1B_1 H1F_1 0.9800 . ? 
C2_1 C3_1 1.473(8) . ? 
C2_1 H2A_1 0.9900 . ? 
C2_1 H2B_1 0.9900 . ? 
C3_1 C4_1 1.474(8) . ? 
C3_1 H3A_1 0.9900 . ? 
C3_1 H3B_1 0.9900 . ? 
C4_1 C5_1 1.430(8) . ? 
C4_1 H4A_1 0.9900 . ? 
C4_1 H4B_1 0.9900 . ? 
C5_1 C6_1 1.526(9) . ? 
C5_1 H5A_1 0.9900 . ? 
C5_1 H5B_1 0.9900 . ? 
C6_1 H6A_1 0.9800 . ? 
C6_1 H6B_1 0.9800 . ? 
C6_1 H6C_1 0.9800 . ? 
C1_2 C2_2 1.434(10) . ? 
C1_2 H1A_2 0.9800 . ? 
C1_2 H1B_2 0.9800 . ? 
C1_2 H1C_2 0.9800 . ? 
C1_2 H5B_2 1.454(15) 2_556 ? 
C1_2 H6C_2 0.95(7) 2_556 ? 
C2_2 C3_2 1.530(10) . ? 
C2_2 H2A_2 0.9900 . ? 
C2_2 H2B_2 0.9900 . ? 
C2_2 H5B_2 0.918(16) 2_556 ? 
C3_2 C4_2 1.375(10) . ? 
C3_2 H3A_2 0.9900 . ? 
C3_2 H3B_2 0.9900 . ? 
C3_2 H4B_2 0.89(3) 2_556 ? 
C4_2 C5_2 1.501(11) . ? 
C4_2 H4A_2 0.9900 . ? 
C4_2 H4B_2 0.9900 . ? 
C5_2 C6_2 1.449(11) . ? 
C5_2 H5A_2 0.9900 . ? 
C5_2 H5B_2 0.9900 . ? 
C6_2 H6A_2 0.9800 . ? 
C6_2 H6B_2 0.9800 . ? 
C6_2 H6C_2 0.9800 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Si4 Si1 Si2 73.23(2) . . ? 
Si4 Si1 Si5 57.863(18) . . ? 
Si2 Si1 Si5 56.506(17) . . ? 
Si4 Si1 Li2 164.72(9) . 2_666 ? 
Si2 Si1 Li2 121.84(8) . 2_666 ? 
Si5 Si1 Li2 126.25(7) . 2_666 ? 
Si4 Si1 Li1 102.17(7) . 2_666 ? 
Si2 Si1 Li1 107.14(7) . 2_666 ? 
Si5 Si1 Li1 61.03(7) . 2_666 ? 
Li2 Si1 Li1 72.20(10) 2_666 2_666 ? 
Si4 Si1 Li1 121.02(7) . . ? 
Si2 Si1 Li1 63.45(7) . . ? 
Si5 Si1 Li1 65.20(7) . . ? 
Li2 Si1 Li1 68.94(10) 2_666 . ? 
Li1 Si1 Li1 59.03(13) 2_666 . ? 
C1 Si2 Si5 122.64(5) . . ? 
C1 Si2 Si3 136.66(6) . . ? 
Si5 Si2 Si3 98.03(2) . . ? 
C1 Si2 Si1 113.09(6) . . ? 
Si5 Si2 Si1 65.418(19) . . ? 
Si3 Si2 Si1 96.10(2) . . ? 
C1 Si2 Li1 60.65(9) . . ? 
Si5 Si2 Li1 69.00(8) . . ? 
Si3 Si2 Li1 161.34(8) . . ? 
Si1 Si2 Li1 66.62(7) . . ? 
C1 Si2 Si4 165.47(6) . . ? 
Si5 Si2 Si4 53.834(16) . . ? 
Si3 Si2 Si4 53.894(16) . . ? 
Si1 Si2 Si4 52.412(16) . . ? 
Li1 Si2 Si4 107.76(8) . . ? 
C16 Si3 C31 106.08(7) . . ? 
C16 Si3 Si2 108.08(5) . . ? 
C31 Si3 Si2 130.03(6) . . ? 
C16 Si3 Si4 130.23(6) . . ? 
C31 Si3 Si4 109.49(6) . . ? 
Si2 Si3 Si4 72.993(19) . . ? 
C46 Si4 Si1 132.71(6) . . ? 
C46 Si4 Si5 121.82(6) . . ? 
Si1 Si4 Si5 65.936(19) . . ? 
C46 Si4 Si3 124.85(6) . . ? 
Si1 Si4 Si3 97.07(2) . . ? 
Si5 Si4 Si3 96.64(2) . . ? 
C46 Si4 Si2 170.86(6) . . ? 
Si1 Si4 Si2 54.357(17) . . ? 
Si5 Si4 Si2 52.971(16) . . ? 
Si3 Si4 Si2 53.113(16) . . ? 
Si2 Si5 Si4 73.195(19) . . ? 
Si2 Si5 Si1 58.076(18) . . ? 
Si4 Si5 Si1 56.201(17) . . ? 
Si2 Si5 Li2 119.03(8) . . ? 
Si4 Si5 Li2 167.58(9) . . ? 
Si1 Si5 Li2 126.70(7) . . ? 
Si2 Si5 Li1 110.99(8) . 2_666 ? 
Si4 Si5 Li1 103.34(7) . 2_666 ? 
Si1 Si5 Li1 64.18(7) . 2_666 ? 
Li2 Si5 Li1 71.11(11) . 2_666 ? 
Si2 Si5 Li1 62.69(7) . . ? 
Si4 Si5 Li1 116.77(7) . . ? 
Si1 Si5 Li1 62.44(7) . . ? 
Li2 Si5 Li1 70.54(10) . . ? 
Li1 Si5 Li1 59.04(13) 2_666 . ? 
C2 C1 C6 117.38(15) . . ? 
C2 C1 Si2 121.93(12) . . ? 
C6 C1 Si2 120.37(12) . . ? 
C2 C1 Li1 87.69(13) . . ? 
C6 C1 Li1 100.33(14) . . ? 
Si2 C1 Li1 76.93(10) . . ? 
C3 C2 C1 120.40(16) . . ? 
C3 C2 C7 116.93(16) . . ? 
C1 C2 C7 122.36(15) . . ? 
C4 C3 C2 121.94(17) . . ? 
C4 C3 H3 119.0 . . ? 
C2 C3 H3 119.0 . . ? 
C5 C4 C3 117.41(17) . . ? 
C5 C4 C10A 118.68(19) . . ? 
C3 C4 C10A 123.89(19) . . ? 
C5 C4 C10B 126.6(4) . . ? 
C3 C4 C10B 110.2(5) . . ? 
C4 C5 C6 122.91(18) . . ? 
C4 C5 H5 118.5 . . ? 
C6 C5 H5 118.5 . . ? 
C5 C6 C1 119.62(17) . . ? 
C5 C6 C13 117.47(16) . . ? 
C1 C6 C13 122.79(15) . . ? 
C2 C7 C8 114.28(15) . . ? 
C2 C7 C9 108.77(15) . . ? 
C8 C7 C9 109.16(15) . . ? 
C2 C7 H7 108.2 . . ? 
C8 C7 H7 108.2 . . ? 
C9 C7 H7 108.2 . . ? 
C7 C8 H8A 109.5 . . ? 
C7 C8 H8B 109.5 . . ? 
H8A C8 H8B 109.5 . . ? 
C7 C8 H8C 109.5 . . ? 
H8A C8 H8C 109.5 . . ? 
H8B C8 H8C 109.5 . . ? 
C7 C9 H9A 109.5 . . ? 
C7 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C7 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C12 C10A C4 114.7(2) . . ? 
C12 C10A C11A 109.3(2) . . ? 
C4 C10A C11A 108.3(2) . . ? 
C12 C10A H10A 108.1 . . ? 
C4 C10A H10A 108.1 . . ? 
C11A C10A H10A 108.1 . . ? 
C10A C11A H11A 109.5 . . ? 
C10A C11A H11B 109.5 . . ? 
H11A C11A H11B 109.5 . . ? 
C10A C11A H11C 109.5 . . ? 
H11A C11A H11C 109.5 . . ? 
H11B C11A H11C 109.5 . . ? 
C11B C10B C12 119.2(11) . . ? 
C11B C10B C4 104.3(10) . . ? 
C12 C10B C4 102.3(8) . . ? 
C11B C10B H10B 110.1 . . ? 
C12 C10B H10B 110.1 . . ? 
C4 C10B H10B 110.1 . . ? 
C10B C11B H11D 109.5 . . ? 
C10B C11B H11E 109.5 . . ? 
H11D C11B H11E 109.5 . . ? 
C10B C11B H11F 109.5 . . ? 
H11D C11B H11F 109.5 . . ? 
H11E C11B H11F 109.5 . . ? 
C10A C12 H12A 109.5 . . ? 
C10A C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
C10A C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
C6 C13 C14 112.52(19) . . ? 
C6 C13 C15 110.68(18) . . ? 
C14 C13 C15 110.29(18) . . ? 
C6 C13 H13 107.7 . . ? 
C14 C13 H13 107.7 . . ? 
C15 C13 H13 107.7 . . ? 
C13 C14 H14A 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C13 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C13 C15 H15A 109.5 . . ? 
C13 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C13 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C17 C16 C21 117.10(15) . . ? 
C17 C16 Si3 125.59(13) . . ? 
C21 C16 Si3 117.21(12) . . ? 
C18 C17 C16 120.25(16) . . ? 
C18 C17 C22 116.38(15) . . ? 
C16 C17 C22 123.36(15) . . ? 
C19 C18 C17 122.47(16) . . ? 
C19 C18 H18 118.8 . . ? 
C17 C18 H18 118.8 . . ? 
C18 C19 C20 117.24(16) . . ? 
C18 C19 C25 121.16(17) . . ? 
C20 C19 C25 121.59(17) . . ? 
C19 C20 C21 122.33(17) . . ? 
C19 C20 H20 118.8 . . ? 
C21 C20 H20 118.8 . . ? 
C20 C21 C16 120.59(16) . . ? 
C20 C21 C28 116.39(16) . . ? 
C16 C21 C28 123.02(16) . . ? 
C17 C22 C24 111.69(15) . . ? 
C17 C22 C23 111.96(15) . . ? 
C24 C22 C23 109.89(15) . . ? 
C17 C22 H22 107.7 . . ? 
C24 C22 H22 107.7 . . ? 
C23 C22 H22 107.7 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C19 C25 C26 111.74(19) . . ? 
C19 C25 C27 111.09(17) . . ? 
C26 C25 C27 110.5(2) . . ? 
C19 C25 H25 107.8 . . ? 
C26 C25 H25 107.8 . . ? 
C27 C25 H25 107.8 . . ? 
C25 C26 H26A 109.5 . . ? 
C25 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C25 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C25 C27 H27A 109.5 . . ? 
C25 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C25 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C21 C28 C30 112.65(16) . . ? 
C21 C28 C29 110.18(16) . . ? 
C30 C28 C29 111.34(17) . . ? 
C21 C28 H28 107.5 . . ? 
C30 C28 H28 107.5 . . ? 
C29 C28 H28 107.5 . . ? 
C28 C29 H29A 109.5 . . ? 
C28 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C28 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C28 C30 H30A 109.5 . . ? 
C28 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C28 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
C36 C31 C32 117.06(16) . . ? 
C36 C31 Si3 116.75(13) . . ? 
C32 C31 Si3 126.18(13) . . ? 
C33 C32 C31 120.16(17) . . ? 
C33 C32 C37 116.58(17) . . ? 
C31 C32 C37 123.26(16) . . ? 
C34 C33 C32 122.8(2) . . ? 
C34 C33 H33 118.6 . . ? 
C32 C33 H33 118.6 . . ? 
C35 C34 C33 117.05(19) . . ? 
C35 C34 C40 123.2(2) . . ? 
C33 C34 C40 119.7(2) . . ? 
C34 C35 C36 122.42(19) . . ? 
C34 C35 H35 118.8 . . ? 
C36 C35 H35 118.8 . . ? 
C35 C36 C31 120.44(18) . . ? 
C35 C36 C43 116.75(17) . . ? 
C31 C36 C43 122.81(16) . . ? 
C32 C37 C39 111.21(16) . . ? 
C32 C37 C38 111.82(16) . . ? 
C39 C37 C38 110.64(16) . . ? 
C32 C37 H37 107.7 . . ? 
C39 C37 H37 107.7 . . ? 
C38 C37 H37 107.7 . . ? 
C37 C38 H38A 109.5 . . ? 
C37 C38 H38B 109.5 . . ? 
H38A C38 H38B 109.5 . . ? 
C37 C38 H38C 109.5 . . ? 
H38A C38 H38C 109.5 . . ? 
H38B C38 H38C 109.5 . . ? 
C37 C39 H39A 109.5 . . ? 
C37 C39 H39B 109.5 . . ? 
H39A C39 H39B 109.5 . . ? 
C37 C39 H39C 109.5 . . ? 
H39A C39 H39C 109.5 . . ? 
H39B C39 H39C 109.5 . . ? 
C41B C40 C34 113.9(6) . . ? 
C41A C40 C34 115.7(3) . . ? 
C41B C40 C42 112.9(8) . . ? 
C41A C40 C42 111.4(4) . . ? 
C34 C40 C42 110.4(3) . . ? 
C41A C40 H40A 106.2 . . ? 
C34 C40 H40A 106.2 . . ? 
C42 C40 H40A 106.2 . . ? 
C41B C40 H40B 106.3 . . ? 
C34 C40 H40B 106.3 . . ? 
C42 C40 H40B 106.3 . . ? 
C40 C41A H41A 109.5 . . ? 
C40 C41A H41B 109.5 . . ? 
H41A C41A H41B 109.5 . . ? 
C40 C41A H41C 109.5 . . ? 
H41A C41A H41C 109.5 . . ? 
H41B C41A H41C 109.5 . . ? 
C40 C41B H41D 109.5 . . ? 
C40 C41B H41E 109.5 . . ? 
H41D C41B H41E 109.5 . . ? 
C40 C41B H41F 109.5 . . ? 
H41D C41B H41F 109.5 . . ? 
H41E C41B H41F 109.5 . . ? 
C40 C42 H42A 109.5 . . ? 
C40 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C40 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C36 C43 C44 111.35(17) . . ? 
C36 C43 C45 111.06(17) . . ? 
C44 C43 C45 111.29(16) . . ? 
C36 C43 H43 107.6 . . ? 
C44 C43 H43 107.6 . . ? 
C45 C43 H43 107.6 . . ? 
C43 C44 H44A 109.5 . . ? 
C43 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
C43 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
C43 C45 H45A 109.5 . . ? 
C43 C45 H45B 109.5 . . ? 
H45A C45 H45B 109.5 . . ? 
C43 C45 H45C 109.5 . . ? 
H45A C45 H45C 109.5 . . ? 
H45B C45 H45C 109.5 . . ? 
C51 C46 C47 117.81(15) . . ? 
C51 C46 Si4 119.13(13) . . ? 
C47 C46 Si4 122.96(13) . . ? 
C48 C47 C46 119.99(16) . . ? 
C48 C47 C52 118.17(16) . . ? 
C46 C47 C52 121.83(15) . . ? 
C49 C48 C47 122.27(17) . . ? 
C49 C48 H48 118.9 . . ? 
C47 C48 H48 118.9 . . ? 
C50 C49 C48 117.76(16) . . ? 
C50 C49 C55 122.40(17) . . ? 
C48 C49 C55 119.84(17) . . ? 
C49 C50 C51 122.17(17) . . ? 
C49 C50 H50 118.9 . . ? 
C51 C50 H50 118.9 . . ? 
C50 C51 C46 119.98(17) . . ? 
C50 C51 C58 117.21(16) . . ? 
C46 C51 C58 122.81(15) . . ? 
C47 C52 C54 110.26(15) . . ? 
C47 C52 C53 114.09(15) . . ? 
C54 C52 C53 109.74(16) . . ? 
C47 C52 H52 107.5 . . ? 
C54 C52 H52 107.5 . . ? 
C53 C52 H52 107.5 . . ? 
C52 C53 H53A 109.5 . . ? 
C52 C53 H53B 109.5 . . ? 
H53A C53 H53B 109.5 . . ? 
C52 C53 H53C 109.5 . . ? 
H53A C53 H53C 109.5 . . ? 
H53B C53 H53C 109.5 . . ? 
C52 C54 H54A 109.5 . . ? 
C52 C54 H54B 109.5 . . ? 
H54A C54 H54B 109.5 . . ? 
C52 C54 H54C 109.5 . . ? 
H54A C54 H54C 109.5 . . ? 
H54B C54 H54C 109.5 . . ? 
C56 C55 C49 112.98(18) . . ? 
C56 C55 C57 110.82(19) . . ? 
C49 C55 C57 110.71(16) . . ? 
C56 C55 H55 107.4 . . ? 
C49 C55 H55 107.4 . . ? 
C57 C55 H55 107.4 . . ? 
C55 C56 H56A 109.5 . . ? 
C55 C56 H56B 109.5 . . ? 
H56A C56 H56B 109.5 . . ? 
C55 C56 H56C 109.5 . . ? 
H56A C56 H56C 109.5 . . ? 
H56B C56 H56C 109.5 . . ? 
C55 C57 H57A 109.5 . . ? 
C55 C57 H57B 109.5 . . ? 
H57A C57 H57B 109.5 . . ? 
C55 C57 H57C 109.5 . . ? 
H57A C57 H57C 109.5 . . ? 
H57B C57 H57C 109.5 . . ? 
C51 C58 C60 110.55(17) . . ? 
C51 C58 C59 112.97(17) . . ? 
C60 C58 C59 110.91(17) . . ? 
C51 C58 H58 107.4 . . ? 
C60 C58 H58 107.4 . . ? 
C59 C58 H58 107.4 . . ? 
C58 C59 H59A 109.5 . . ? 
C58 C59 H59B 109.5 . . ? 
H59A C59 H59B 109.5 . . ? 
C58 C59 H59C 109.5 . . ? 
H59A C59 H59C 109.5 . . ? 
H59B C59 H59C 109.5 . . ? 
C58 C60 H60A 109.5 . . ? 
C58 C60 H60B 109.5 . . ? 
H60A C60 H60B 109.5 . . ? 
C58 C60 H60C 109.5 . . ? 
H60A C60 H60C 109.5 . . ? 
H60B C60 H60C 109.5 . . ? 
C1 Li1 Si5 146.10(15) . 2_666 ? 
C1 Li1 Si2 42.42(7) . . ? 
Si5 Li1 Si2 147.30(14) 2_666 . ? 
C1 Li1 Li1 139.6(2) . 2_666 ? 
Si5 Li1 Li1 63.93(13) 2_666 2_666 ? 
Si2 Li1 Li1 97.28(17) . 2_666 ? 
C1 Li1 Si1 148.74(15) . 2_666 ? 
Si5 Li1 Si1 54.79(7) 2_666 2_666 ? 
Si2 Li1 Si1 141.27(14) . 2_666 ? 
Li1 Li1 Si1 61.30(12) 2_666 2_666 ? 
C1 Li1 Si1 84.44(10) . . ? 
Si5 Li1 Si1 97.92(11) 2_666 . ? 
Si2 Li1 Si1 49.92(6) . . ? 
Li1 Li1 Si1 59.67(12) 2_666 . ? 
Si1 Li1 Si1 120.97(13) 2_666 . ? 
C1 Li1 Si5 87.23(11) . . ? 
Si5 Li1 Si5 120.96(13) 2_666 . ? 
Si2 Li1 Si5 48.31(6) . . ? 
Li1 Li1 Si5 57.03(12) 2_666 . ? 
Si1 Li1 Si5 94.60(11) 2_666 . ? 
Si1 Li1 Si5 52.36(6) . . ? 
C1 Li1 Li2 108.05(14) . 2_666 ? 
Si5 Li1 Li2 52.69(9) 2_666 2_666 ? 
Si2 Li1 Li2 95.85(12) . 2_666 ? 
Li1 Li1 Li2 65.60(15) 2_666 2_666 ? 
Si1 Li1 Li2 102.37(12) 2_666 2_666 ? 
Si1 Li1 Li2 52.08(9) . 2_666 ? 
Si5 Li1 Li2 99.89(12) . 2_666 ? 
C1 Li1 Li2 111.23(14) . . ? 
Si5 Li1 Li2 101.83(12) 2_666 . ? 
Si2 Li1 Li2 90.66(11) . . ? 
Li1 Li1 Li2 61.98(14) 2_666 . ? 
Si1 Li1 Li2 51.28(9) 2_666 . ? 
Si1 Li1 Li2 99.00(12) . . ? 
Si5 Li1 Li2 50.21(8) . . ? 
Li2 Li1 Li2 127.58(13) 2_666 . ? 
O Li2 Si5 126.17(16) . . ? 
O Li2 Si1 126.83(16) . 2_666 ? 
Si5 Li2 Si1 107.00(11) . 2_666 ? 
O Li2 Li1 155.0(2) . 2_666 ? 
Si5 Li2 Li1 56.20(9) . 2_666 ? 
Si1 Li2 Li1 58.98(9) 2_666 2_666 ? 
O Li2 Li1 152.5(2) . . ? 
Si5 Li2 Li1 59.25(9) . . ? 
Si1 Li2 Li1 56.52(9) 2_666 . ? 
Li1 Li2 Li1 52.41(13) 2_666 . ? 
C61 O C64 109.5(2) . . ? 
C61 O Li2 125.63(19) . . ? 
C64 O Li2 124.64(19) . . ? 
O C61 C62A 112.1(4) . . ? 
O C61 C62B 99.3(3) . . ? 
O C61 H61A 109.2 . . ? 
C62A C61 H61A 109.2 . . ? 
O C61 H61B 109.2 . . ? 
C62A C61 H61B 109.2 . . ? 
H61A C61 H61B 107.9 . . ? 
O C61 H61C 111.9 . . ? 
C62B C61 H61C 111.9 . . ? 
O C61 H61D 111.9 . . ? 
C62B C61 H61D 111.9 . . ? 
H61C C61 H61D 109.6 . . ? 
C61 C62A C63A 92.2(6) . . ? 
C61 C62A H62A 113.3 . . ? 
C63A C62A H62A 113.3 . . ? 
C61 C62A H62B 113.3 . . ? 
C63A C62A H62B 113.3 . . ? 
H62A C62A H62B 110.6 . . ? 
C62A C63A C64 114.4(5) . . ? 
C62A C63A H63A 108.7 . . ? 
C64 C63A H63A 108.7 . . ? 
C62A C63A H63B 108.7 . . ? 
C64 C63A H63B 108.7 . . ? 
H63A C63A H63B 107.6 . . ? 
C63B C62B C61 110.8(4) . . ? 
C63B C62B H62C 109.5 . . ? 
C61 C62B H62C 109.5 . . ? 
C63B C62B H62D 109.5 . . ? 
C61 C62B H62D 109.5 . . ? 
H62C C62B H62D 108.1 . . ? 
C64 C63B C62B 95.8(4) . . ? 
C64 C63B H63C 112.6 . . ? 
C62B C63B H63C 112.6 . . ? 
C64 C63B H63D 112.6 . . ? 
C62B C63B H63D 112.6 . . ? 
H63C C63B H63D 110.1 . . ? 
C63B C64 O 110.6(4) . . ? 
O C64 C63A 96.9(4) . . ? 
O C64 H64A 112.4 . . ? 
C63A C64 H64A 112.4 . . ? 
O C64 H64B 112.4 . . ? 
C63A C64 H64B 112.4 . . ? 
H64A C64 H64B 109.9 . . ? 
C63B C64 H64C 109.5 . . ? 
O C64 H64C 109.5 . . ? 
C63B C64 H64D 109.5 . . ? 
O C64 H64D 109.5 . . ? 
H64C C64 H64D 108.1 . . ? 
C2_1 C1A_1 C3_1 46.2(5) . . ? 
C2_1 C1A_1 H1A_1 109.5 . . ? 
C3_1 C1A_1 H1A_1 149.6 . . ? 
C2_1 C1A_1 H1B_1 109.5 . . ? 
C3_1 C1A_1 H1B_1 72.2 . . ? 
H1A_1 C1A_1 H1B_1 109.5 . . ? 
C2_1 C1A_1 H1C_1 109.5 . . ? 
C3_1 C1A_1 H1C_1 97.7 . . ? 
H1A_1 C1A_1 H1C_1 109.5 . . ? 
H1B_1 C1A_1 H1C_1 109.5 . . ? 
C2_1 C1B_1 H1D_1 109.5 . . ? 
C2_1 C1B_1 H1E_1 109.5 . . ? 
H1D_1 C1B_1 H1E_1 109.5 . . ? 
C2_1 C1B_1 H1F_1 109.5 . . ? 
H1D_1 C1B_1 H1F_1 109.5 . . ? 
H1E_1 C1B_1 H1F_1 109.5 . . ? 
C1B_1 C2_1 C3_1 121.9(8) . . ? 
C3_1 C2_1 C1A_1 86.7(9) . . ? 
C3_1 C2_1 H2A_1 114.2 . . ? 
C1A_1 C2_1 H2A_1 114.2 . . ? 
C3_1 C2_1 H2B_1 114.2 . . ? 
C1A_1 C2_1 H2B_1 114.2 . . ? 
H2A_1 C2_1 H2B_1 111.4 . . ? 
C2_1 C3_1 C4_1 118.6(7) . . ? 
C2_1 C3_1 C1A_1 47.1(6) . . ? 
C4_1 C3_1 C1A_1 98.9(8) . . ? 
C2_1 C3_1 H3A_1 107.7 . . ? 
C4_1 C3_1 H3A_1 107.7 . . ? 
C1A_1 C3_1 H3A_1 150.9 . . ? 
C2_1 C3_1 H3B_1 107.7 . . ? 
C4_1 C3_1 H3B_1 107.7 . . ? 
C1A_1 C3_1 H3B_1 74.8 . . ? 
H3A_1 C3_1 H3B_1 107.1 . . ? 
C5_1 C4_1 C3_1 119.6(8) . . ? 
C5_1 C4_1 H4A_1 107.4 . . ? 
C3_1 C4_1 H4A_1 107.4 . . ? 
C5_1 C4_1 H4B_1 107.4 . . ? 
C3_1 C4_1 H4B_1 107.4 . . ? 
H4A_1 C4_1 H4B_1 106.9 . . ? 
C4_1 C5_1 C6_1 118.6(9) . . ? 
C4_1 C5_1 H5A_1 107.7 . . ? 
C6_1 C5_1 H5A_1 107.7 . . ? 
C4_1 C5_1 H5B_1 107.7 . . ? 
C6_1 C5_1 H5B_1 107.7 . . ? 
H5A_1 C5_1 H5B_1 107.1 . . ? 
C5_1 C6_1 H6A_1 109.5 . . ? 
C5_1 C6_1 H6B_1 109.5 . . ? 
H6A_1 C6_1 H6B_1 109.5 . . ? 
C5_1 C6_1 H6C_1 109.5 . . ? 
H6A_1 C6_1 H6C_1 109.5 . . ? 
H6B_1 C6_1 H6C_1 109.5 . . ? 
C2_2 C1_2 H1A_2 109.5 . . ? 
C2_2 C1_2 H1B_2 109.5 . . ? 
H1A_2 C1_2 H1B_2 109.5 . . ? 
C2_2 C1_2 H1C_2 109.5 . . ? 
H1A_2 C1_2 H1C_2 109.5 . . ? 
H1B_2 C1_2 H1C_2 109.5 . . ? 
C2_2 C1_2 H5B_2 37.1(6) . 2_556 ? 
H1A_2 C1_2 H5B_2 83.5 . 2_556 ? 
H1B_2 C1_2 H5B_2 145.3 . 2_556 ? 
H1C_2 C1_2 H5B_2 95.1 . 2_556 ? 
C2_2 C1_2 H6C_2 118(5) . 2_556 ? 
H1A_2 C1_2 H6C_2 59.6 . 2_556 ? 
H1B_2 C1_2 H6C_2 50.6 . 2_556 ? 
H1C_2 C1_2 H6C_2 132.5 . 2_556 ? 
H5B_2 C1_2 H6C_2 125.6 2_556 2_556 ? 
C1_2 C2_2 C3_2 113.4(8) . . ? 
C1_2 C2_2 H2A_2 108.9 . . ? 
C3_2 C2_2 H2A_2 108.9 . . ? 
C1_2 C2_2 H2B_2 108.9 . . ? 
C3_2 C2_2 H2B_2 108.9 . . ? 
H2A_2 C2_2 H2B_2 107.7 . . ? 
C1_2 C2_2 H5B_2 72.7(9) . 2_556 ? 
C3_2 C2_2 H5B_2 136.5(13) . 2_556 ? 
H2A_2 C2_2 H5B_2 109.0 . 2_556 ? 
H2B_2 C2_2 H5B_2 38.3 . 2_556 ? 
C4_2 C3_2 C2_2 135.4(9) . . ? 
C4_2 C3_2 H3A_2 103.3 . . ? 
C2_2 C3_2 H3A_2 103.3 . . ? 
C4_2 C3_2 H3B_2 103.3 . . ? 
C2_2 C3_2 H3B_2 103.3 . . ? 
H3A_2 C3_2 H3B_2 105.2 . . ? 
C4_2 C3_2 H4B_2 124.7(12) . 2_556 ? 
C2_2 C3_2 H4B_2 98.0(14) . 2_556 ? 
H3A_2 C3_2 H4B_2 69.6 . 2_556 ? 
H3B_2 C3_2 H4B_2 38.3 . 2_556 ? 
C3_2 C4_2 C5_2 122.1(10) . . ? 
C3_2 C4_2 H4A_2 106.8 . . ? 
C5_2 C4_2 H4A_2 106.8 . . ? 
C3_2 C4_2 H4B_2 106.8 . . ? 
C5_2 C4_2 H4B_2 106.8 . . ? 
H4A_2 C4_2 H4B_2 106.7 . . ? 
C3_2 C4_2 H3B_2 90.3(14) . 2_556 ? 
C5_2 C4_2 H3B_2 141(2) . 2_556 ? 
H4A_2 C4_2 H3B_2 80.2 . 2_556 ? 
H4B_2 C4_2 H3B_2 37.3 . 2_556 ? 
C6_2 C5_2 C4_2 116.5(11) . . ? 
C6_2 C5_2 H5A_2 108.2 . . ? 
C4_2 C5_2 H5A_2 108.2 . . ? 
C6_2 C5_2 H5B_2 108.2 . . ? 
C4_2 C5_2 H5B_2 108.2 . . ? 
H5A_2 C5_2 H5B_2 107.3 . . ? 
C6_2 C5_2 H1C_2 41(2) . 2_556 ? 
C4_2 C5_2 H1C_2 145.5(13) . 2_556 ? 
H5A_2 C5_2 H1C_2 70.5 . 2_556 ? 
H5B_2 C5_2 H1C_2 104.8 . 2_556 ? 
C5_2 C6_2 H6A_2 109.5 . . ? 
C5_2 C6_2 H6B_2 109.5 . . ? 
H6A_2 C6_2 H6B_2 109.5 . . ? 
C5_2 C6_2 H6C_2 109.5 . . ? 
H6A_2 C6_2 H6C_2 109.5 . . ? 
H6B_2 C6_2 H6C_2 109.5 . . ? 
C5_2 C6_2 H1B_2 115.1(18) . 2_556 ? 
H6A_2 C6_2 H1B_2 135.4 . 2_556 ? 
H6B_2 C6_2 H1B_2 53.8 . 2_556 ? 
H6C_2 C6_2 H1B_2 56.9 . 2_556 ? 
C5_2 C6_2 H1C_2 61.2(10) . 2_556 ? 
H6A_2 C6_2 H1C_2 48.6 . 2_556 ? 
H6B_2 C6_2 H1C_2 120.0 . 2_556 ? 
H6C_2 C6_2 H1C_2 130.0 . 2_556 ? 
H1B_2 C6_2 H1C_2 172.4 2_556 2_556 ? 
  
_refine_diff_density_max    0.961 
_refine_diff_density_min   -0.758 
_refine_diff_density_rms    0.059 
  
  
  
