#------------------------------------------------------------------------------
#$Date: 2026-02-12 23:59:48 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304306 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720040.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_7720040
loop_
_publ_author_name
'Bogachev, Mikhail A.'
'Selikhov, Alexander N.'
'Cherkasov, Anton V.'
'Aysin, Rinat R.'
'Trifonov, Alexander A.'
_publ_section_title
;
 Electrophilic lithium carbazolide as an efficient trap for organolithium
 species: complexes containing monomeric n-BuLi, t-BuLi and
 Me₃SiCH₂Li units.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2452
_journal_page_last               2464
_journal_paper_doi               10.1039/d5dt02800k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C54 H79 Li2 N Si'
_chemical_formula_sum            'C54 H79 Li2 N Si'
_chemical_formula_weight         784.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.221(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.6636(14)
_cell_length_b                   13.1619(5)
_cell_length_c                   20.1069(9)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.63
_cell_volume                     10000.3(7)
_computing_cell_refinement       'CAP 43.121a'
_computing_data_collection       'CAP 43.121a'
_computing_data_reduction        'CAP 43.121a'
_computing_structure_refinement  'SHELXL 2019/2'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         19695
_refine_ls_number_restraints     1351
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+12.3250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13337
_reflns_number_total             19695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02800k2.cif
_cod_data_source_block           licarbiprsime4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720040
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Si1A Si 0.04124(2) -0.02367(7) 0.32567(4) 0.0255(2) Uani 1 1 d . . . . .
N1A N 0.14002(5) 0.09003(16) 0.54660(11) 0.0160(5) Uani 1 1 d . . . . .
C1A C 0.15737(6) 0.0343(2) 0.60244(13) 0.0153(5) Uani 1 1 d . . . . .
C2A C 0.15992(7) -0.0713(2) 0.60815(13) 0.0171(6) Uani 1 1 d . . . . .
C3A C 0.17867(7) -0.1119(2) 0.66861(13) 0.0183(6) Uani 1 1 d . . . . .
H3AA H 0.180580 -0.183693 0.672402 0.022 Uiso 1 1 calc R U . . .
C4A C 0.19504(7) -0.0528(2) 0.72469(13) 0.0187(6) Uani 1 1 d . . . . .
C5A C 0.19177(7) 0.0523(2) 0.71859(13) 0.0172(6) Uani 1 1 d . . . . .
H5AA H 0.202164 0.094437 0.755843 0.021 Uiso 1 1 calc R U . . .
C6A C 0.17337(7) 0.0964(2) 0.65832(13) 0.0156(5) Uani 1 1 d . . . . .
C7A C 0.16515(7) 0.1985(2) 0.63580(13) 0.0154(5) Uani 1 1 d . . . . .
C8A C 0.17322(7) 0.2931(2) 0.66639(13) 0.0175(6) Uani 1 1 d . . . . .
H8AA H 0.186900 0.296936 0.711522 0.021 Uiso 1 1 calc R U . . .
C9A C 0.16146(7) 0.3817(2) 0.63159(14) 0.0190(6) Uani 1 1 d . . . . .
C10A C 0.14209(7) 0.3715(2) 0.56428(14) 0.0193(6) Uani 1 1 d . . . . .
H10A H 0.133956 0.431653 0.539854 0.023 Uiso 1 1 calc R U . . .
C11A C 0.13411(7) 0.2788(2) 0.53122(13) 0.0169(5) Uani 1 1 d . . . . .
C12A C 0.14505(7) 0.1892(2) 0.56779(13) 0.0157(5) Uani 1 1 d . . . . .
C13A C 0.14207(7) -0.1386(2) 0.55124(13) 0.0174(6) Uani 1 1 d . . . . .
C14A C 0.15995(8) -0.1689(2) 0.50036(14) 0.0230(6) Uani 1 1 d . . . . .
C15A C 0.14299(8) -0.2351(2) 0.44999(16) 0.0297(7) Uani 1 1 d . . . . .
H15A H 0.154964 -0.255403 0.415502 0.036 Uiso 1 1 calc R U . . .
C16A C 0.10953(8) -0.2724(2) 0.44814(16) 0.0295(7) Uani 1 1 d . . . . .
C17A C 0.09215(8) -0.2407(2) 0.49792(15) 0.0262(7) Uani 1 1 d . . . . .
H17A H 0.069012 -0.265597 0.497210 0.031 Uiso 1 1 calc R U . . .
C18A C 0.10758(7) -0.1730(2) 0.54925(14) 0.0220(6) Uani 1 1 d . . . . .
C19A C 0.19751(8) -0.1345(2) 0.50223(16) 0.0308(7) Uani 1 1 d . . . . .
H19A H 0.201904 -0.072319 0.531400 0.037 Uiso 1 1 calc R U . . .
C20A C 0.22377(9) -0.2146(3) 0.5347(2) 0.0469(9) Uani 1 1 d . . . . .
H20A H 0.247878 -0.190698 0.535779 0.070 Uiso 1 1 calc R U . . .
H20B H 0.219486 -0.277535 0.508204 0.070 Uiso 1 1 calc R U . . .
H20C H 0.220939 -0.227537 0.581294 0.070 Uiso 1 1 calc R U . . .
C21A C 0.20377(11) -0.1063(3) 0.4323(2) 0.0536(10) Uani 1 1 d . . . . .
H21A H 0.227509 -0.077240 0.437046 0.080 Uiso 1 1 calc R U . . .
H21B H 0.186080 -0.056207 0.411064 0.080 Uiso 1 1 calc R U . . .
H21C H 0.201745 -0.167206 0.403708 0.080 Uiso 1 1 calc R U . . .
C22A C 0.09410(8) -0.3504(2) 0.39360(17) 0.0403(8) Uani 1 1 d D . . . .
H22A H 0.113580 -0.400675 0.394460 0.048 Uiso 1 1 calc R U . A 1
C23A C 0.0868(4) -0.3090(11) 0.3239(4) 0.047(4) Uani 0.241(6) 1 d D U P B 1
H23A H 0.109150 -0.296046 0.309940 0.071 Uiso 0.241(6) 1 calc R U P B 1
H23B H 0.073522 -0.245294 0.322785 0.071 Uiso 0.241(6) 1 calc R U P B 1
H23C H 0.072745 -0.358071 0.292758 0.071 Uiso 0.241(6) 1 calc R U P B 1
C24A C 0.0648(4) -0.4104(14) 0.4114(8) 0.070(5) Uani 0.241(6) 1 d D U P B 1
H24A H 0.044630 -0.365630 0.412020 0.105 Uiso 0.241(6) 1 calc R U P B 1
H24B H 0.072839 -0.441115 0.456406 0.105 Uiso 0.241(6) 1 calc R U P B 1
H24C H 0.057639 -0.464026 0.377460 0.105 Uiso 0.241(6) 1 calc R U P B 1
C23' C 0.11031(11) -0.4515(3) 0.4138(2) 0.0322(11) Uani 0.759(6) 1 d D U P B 2
H23D H 0.136041 -0.444145 0.427980 0.048 Uiso 0.759(6) 1 calc R U P B 2
H23E H 0.104699 -0.498182 0.375046 0.048 Uiso 0.759(6) 1 calc R U P B 2
H23F H 0.100844 -0.478695 0.451704 0.048 Uiso 0.759(6) 1 calc R U P B 2
C24' C 0.05472(11) -0.3559(4) 0.3742(3) 0.0469(14) Uani 0.759(6) 1 d D U P B 2
H24D H 0.045263 -0.289547 0.357097 0.070 Uiso 0.759(6) 1 calc R U P B 2
H24E H 0.045306 -0.374386 0.414128 0.070 Uiso 0.759(6) 1 calc R U P B 2
H24F H 0.047716 -0.407225 0.338610 0.070 Uiso 0.759(6) 1 calc R U P B 2
C25A C 0.08791(7) -0.1426(2) 0.60373(15) 0.0275(7) Uani 1 1 d . . . . .
H25A H 0.101319 -0.085229 0.629934 0.033 Uiso 1 1 calc R U . . .
C26A C 0.05073(8) -0.1040(3) 0.57391(19) 0.0430(9) Uani 1 1 d . . . . .
H26A H 0.039804 -0.079691 0.610710 0.064 Uiso 1 1 calc R U . . .
H26B H 0.036467 -0.159372 0.549562 0.064 Uiso 1 1 calc R U . . .
H26C H 0.051976 -0.048151 0.542281 0.064 Uiso 1 1 calc R U . . .
C27A C 0.08716(12) -0.2286(3) 0.6534(2) 0.0631(12) Uani 1 1 d . . . . .
H27A H 0.074756 -0.206355 0.688639 0.095 Uiso 1 1 calc R U . . .
H27B H 0.111440 -0.248148 0.674704 0.095 Uiso 1 1 calc R U . . .
H27C H 0.074784 -0.287070 0.629126 0.095 Uiso 1 1 calc R U . . .
C28A C 0.21347(8) -0.1021(2) 0.79169(14) 0.0251(6) Uani 1 1 d . . . . .
C29A C 0.22208(9) -0.2142(2) 0.78268(16) 0.0324(7) Uani 1 1 d . . . . .
H29A H 0.236112 -0.240709 0.825510 0.049 Uiso 1 1 calc R U . . .
H29B H 0.235604 -0.220573 0.746817 0.049 Uiso 1 1 calc R U . . .
H29C H 0.200021 -0.252916 0.769947 0.049 Uiso 1 1 calc R U . . .
C30A C 0.18809(10) -0.0965(3) 0.84078(16) 0.0388(8) Uani 1 1 d . . . . .
H30A H 0.199822 -0.123687 0.885209 0.058 Uiso 1 1 calc R U . . .
H30B H 0.166845 -0.136620 0.822570 0.058 Uiso 1 1 calc R U . . .
H30C H 0.181390 -0.025576 0.845922 0.058 Uiso 1 1 calc R U . . .
C31A C 0.24776(9) -0.0472(2) 0.82317(16) 0.0349(8) Uani 1 1 d . . . . .
H31A H 0.259005 -0.080968 0.865700 0.052 Uiso 1 1 calc R U . . .
H31B H 0.242518 0.023533 0.832619 0.052 Uiso 1 1 calc R U . . .
H31C H 0.263801 -0.048895 0.791410 0.052 Uiso 1 1 calc R U . . .
C32A C 0.16774(8) 0.4867(2) 0.66499(14) 0.0235(6) Uani 1 1 d . . . . .
C33A C 0.13826(10) 0.5077(3) 0.7031(2) 0.0446(9) Uani 1 1 d . . . . .
H33A H 0.137708 0.453207 0.736147 0.067 Uiso 1 1 calc R U . . .
H33B H 0.115472 0.510481 0.670680 0.067 Uiso 1 1 calc R U . . .
H33C H 0.142694 0.572758 0.727099 0.067 Uiso 1 1 calc R U . . .
C34A C 0.20298(9) 0.4895(2) 0.71633(17) 0.0371(8) Uani 1 1 d . . . . .
H34A H 0.202483 0.440282 0.752709 0.056 Uiso 1 1 calc R U . . .
H34B H 0.206911 0.557788 0.735831 0.056 Uiso 1 1 calc R U . . .
H34C H 0.222183 0.472097 0.693419 0.056 Uiso 1 1 calc R U . . .
C35A C 0.16841(10) 0.5705(2) 0.61334(17) 0.0390(8) Uani 1 1 d . . . . .
H35A H 0.174640 0.635048 0.637162 0.058 Uiso 1 1 calc R U . . .
H35B H 0.145009 0.576379 0.583161 0.058 Uiso 1 1 calc R U . . .
H35C H 0.186023 0.554147 0.586364 0.058 Uiso 1 1 calc R U . . .
C36A C 0.11674(7) 0.2802(2) 0.45731(13) 0.0168(5) Uani 1 1 d . . . . .
C37A C 0.13796(7) 0.2679(2) 0.40856(13) 0.0186(6) Uani 1 1 d . . . . .
C38A C 0.12279(7) 0.2790(2) 0.33965(14) 0.0211(6) Uani 1 1 d . . . . .
H38A H 0.137159 0.260670 0.305492 0.025 Uiso 1 1 calc R U . . .
C39A C 0.08713(7) 0.3017(2) 0.31670(14) 0.0201(6) Uani 1 1 d . . . . .
C40A C 0.06624(7) 0.3118(2) 0.36529(14) 0.0209(6) Uani 1 1 d . . . . .
H40A H 0.040049 0.319344 0.349479 0.025 Uiso 1 1 calc R U . . .
C41A C 0.08044(7) 0.3008(2) 0.43536(14) 0.0190(6) Uani 1 1 d . . . . .
C42A C 0.17724(7) 0.2439(2) 0.43090(14) 0.0234(6) Uani 1 1 d . . . . .
H42A H 0.180967 0.208866 0.475987 0.028 Uiso 1 1 calc R U . . .
C43A C 0.19053(9) 0.1738(3) 0.38167(17) 0.0438(9) Uani 1 1 d . . . . .
H43A H 0.214544 0.150895 0.402178 0.066 Uiso 1 1 calc R U . . .
H43B H 0.190808 0.210451 0.339365 0.066 Uiso 1 1 calc R U . . .
H43C H 0.174823 0.114789 0.371732 0.066 Uiso 1 1 calc R U . . .
C44A C 0.19872(8) 0.3413(3) 0.4403(2) 0.0461(10) Uani 1 1 d . . . . .
H44A H 0.223882 0.324800 0.455428 0.069 Uiso 1 1 calc R U . . .
H44B H 0.191147 0.383816 0.474623 0.069 Uiso 1 1 calc R U . . .
H44C H 0.195017 0.378069 0.397029 0.069 Uiso 1 1 calc R U . . .
C45A C 0.07147(8) 0.3167(2) 0.24148(14) 0.0252(6) Uani 1 1 d . . . . .
H45A H 0.045153 0.320131 0.235487 0.030 Uiso 1 1 calc R U . . .
C46A C 0.08401(9) 0.4172(3) 0.21726(16) 0.0368(8) Uani 1 1 d . . . . .
H46A H 0.073432 0.426623 0.168893 0.055 Uiso 1 1 calc R U . . .
H46B H 0.109860 0.416410 0.223765 0.055 Uiso 1 1 calc R U . . .
H46C H 0.076822 0.473059 0.243555 0.055 Uiso 1 1 calc R U . . .
C47A C 0.08017(8) 0.2293(3) 0.19791(15) 0.0332(7) Uani 1 1 d . . . . .
H47A H 0.066695 0.237237 0.151114 0.050 Uiso 1 1 calc R U . . .
H47B H 0.073851 0.164637 0.216440 0.050 Uiso 1 1 calc R U . . .
H47C H 0.105549 0.229761 0.198217 0.050 Uiso 1 1 calc R U . . .
C48A C 0.05637(7) 0.3062(2) 0.48641(14) 0.0237(6) Uani 1 1 d . . . . .
H48A H 0.069833 0.341362 0.527986 0.028 Uiso 1 1 calc R U . . .
C49A C 0.02237(9) 0.3653(3) 0.46144(18) 0.0403(8) Uani 1 1 d . . . . .
H49A H 0.010080 0.374166 0.498968 0.060 Uiso 1 1 calc R U . . .
H49B H 0.007103 0.327822 0.424386 0.060 Uiso 1 1 calc R U . . .
H49C H 0.027970 0.432034 0.444853 0.060 Uiso 1 1 calc R U . . .
C50A C 0.04818(8) 0.1988(2) 0.50730(15) 0.0295(7) Uani 1 1 d . . . . .
H50A H 0.032405 0.202291 0.539497 0.044 Uiso 1 1 calc R U . . .
H50B H 0.070247 0.164806 0.528916 0.044 Uiso 1 1 calc R U . . .
H50C H 0.036632 0.160488 0.466902 0.044 Uiso 1 1 calc R U . . .
C51A C 0.08781(8) -0.0028(2) 0.36715(15) 0.0239(6) Uani 1 1 d . . . . .
H51A H 0.1017(10) 0.009(3) 0.332(2) 0.055(11) Uiso 1 1 d . . . . .
H51B H 0.0950(9) -0.069(3) 0.3802(17) 0.041(10) Uiso 1 1 d . . . . .
C52A C 0.01737(8) -0.0869(3) 0.38571(18) 0.0383(8) Uani 1 1 d . . . . .
H52A H -0.006611 -0.104837 0.361577 0.058 Uiso 1 1 calc R U . . .
H52B H 0.016038 -0.040406 0.423180 0.058 Uiso 1 1 calc R U . . .
H52C H 0.030115 -0.148555 0.403947 0.058 Uiso 1 1 calc R U . . .
C53A C 0.01617(8) 0.0974(3) 0.29983(18) 0.0398(8) Uani 1 1 d . . . . .
H53A H -0.008619 0.081377 0.279934 0.060 Uiso 1 1 calc R U . . .
H53B H 0.026661 0.133138 0.266177 0.060 Uiso 1 1 calc R U . . .
H53C H 0.017390 0.140673 0.339907 0.060 Uiso 1 1 calc R U . . .
C54A C 0.03461(10) -0.0992(4) 0.24514(19) 0.0589(12) Uani 1 1 d . . . . .
H54A H 0.009316 -0.102070 0.224222 0.088 Uiso 1 1 calc R U . . .
H54B H 0.043634 -0.168285 0.255405 0.088 Uiso 1 1 calc R U . . .
H54C H 0.047397 -0.066858 0.213617 0.088 Uiso 1 1 calc R U . . .
Li1A Li 0.11622(13) 0.0040(4) 0.4722(2) 0.0273(11) Uani 1 1 d . . . . .
Li2A Li 0.09024(14) 0.1496(4) 0.3808(3) 0.0308(11) Uani 1 1 d . . . . .
Si1B Si 0.30644(2) 0.36109(7) 0.84932(4) 0.0280(2) Uani 1 1 d . . . . .
N1B N 0.39045(5) 0.53384(16) 0.69690(10) 0.0145(5) Uani 1 1 d . . . . .
C1B C 0.41416(7) 0.6138(2) 0.71283(13) 0.0151(5) Uani 1 1 d . . . . .
C2B C 0.41834(7) 0.6795(2) 0.76893(13) 0.0162(5) Uani 1 1 d . . . . .
C3B C 0.44382(7) 0.7549(2) 0.77449(14) 0.0199(6) Uani 1 1 d . . . . .
H3BA H 0.446698 0.799800 0.812279 0.024 Uiso 1 1 calc R U . . .
C4B C 0.46563(7) 0.7690(2) 0.72751(15) 0.0216(6) Uani 1 1 d . . . . .
C5B C 0.46065(7) 0.7052(2) 0.67160(14) 0.0209(6) Uani 1 1 d . . . . .
H5BA H 0.474643 0.713395 0.638421 0.025 Uiso 1 1 calc R U . . .
C6B C 0.43505(7) 0.6286(2) 0.66388(13) 0.0170(6) Uani 1 1 d . . . . .
C7B C 0.42302(7) 0.5535(2) 0.61255(13) 0.0180(6) Uani 1 1 d . . . . .
C8B C 0.43216(8) 0.5318(2) 0.55078(15) 0.0275(7) Uani 1 1 d . . . . .
H8BA H 0.450041 0.570440 0.536550 0.033 Uiso 1 1 calc R U . . .
C9B C 0.41539(9) 0.4544(2) 0.51007(15) 0.0333(7) Uani 1 1 d . . . . .
C10B C 0.38934(8) 0.3991(2) 0.53365(14) 0.0252(6) Uani 1 1 d . . . . .
H10B H 0.377881 0.345203 0.506066 0.030 Uiso 1 1 calc R U . . .
C11B C 0.37930(7) 0.4182(2) 0.59484(13) 0.0179(6) Uani 1 1 d . . . . .
C12B C 0.39617(7) 0.49844(19) 0.63554(12) 0.0147(5) Uani 1 1 d . . . . .
C13B C 0.39535(7) 0.6744(2) 0.82040(13) 0.0164(5) Uani 1 1 d . . . . .
C14B C 0.36184(7) 0.7195(2) 0.80590(14) 0.0193(6) Uani 1 1 d . . . . .
C15B C 0.34260(7) 0.7254(2) 0.85727(14) 0.0222(6) Uani 1 1 d . . . . .
H15B H 0.319825 0.755973 0.847470 0.027 Uiso 1 1 calc R U . . .
C16B C 0.35575(7) 0.6879(2) 0.92214(14) 0.0220(6) Uani 1 1 d . . . . .
C17B C 0.38839(8) 0.6405(2) 0.93478(14) 0.0238(6) Uani 1 1 d . . . . .
H17B H 0.397247 0.612357 0.978571 0.029 Uiso 1 1 calc R U . . .
C18B C 0.40870(7) 0.6327(2) 0.88569(14) 0.0210(6) Uani 1 1 d . . . . .
C19B C 0.34764(7) 0.7669(2) 0.73627(14) 0.0233(6) Uani 1 1 d . . . . .
H19B H 0.357818 0.727792 0.702317 0.028 Uiso 1 1 calc R U . . .
C20B C 0.30767(8) 0.7621(3) 0.71385(16) 0.0326(7) Uani 1 1 d . . . . .
H20D H 0.300639 0.783123 0.666148 0.049 Uiso 1 1 calc R U . . .
H20E H 0.296894 0.807623 0.742264 0.049 Uiso 1 1 calc R U . . .
H20F H 0.299666 0.692329 0.718658 0.049 Uiso 1 1 calc R U . . .
C21B C 0.36022(9) 0.8768(2) 0.73459(17) 0.0358(8) Uani 1 1 d . . . . .
H21D H 0.386114 0.878953 0.747302 0.054 Uiso 1 1 calc R U . . .
H21E H 0.350296 0.917657 0.766806 0.054 Uiso 1 1 calc R U . . .
H21F H 0.352299 0.904359 0.688597 0.054 Uiso 1 1 calc R U . . .
C22B C 0.33570(8) 0.7033(2) 0.97887(15) 0.0276(7) Uani 1 1 d . . . . .
H22B H 0.311849 0.731618 0.958206 0.033 Uiso 1 1 calc R U . . .
C23B C 0.33035(11) 0.6060(3) 1.01596(18) 0.0450(9) Uani 1 1 d . . . . .
H23G H 0.316444 0.620548 1.050311 0.068 Uiso 1 1 calc R U . . .
H23H H 0.353425 0.578227 1.038213 0.068 Uiso 1 1 calc R U . . .
H23I H 0.317739 0.556349 0.983290 0.068 Uiso 1 1 calc R U . . .
C24B C 0.35491(10) 0.7801(3) 1.03048(18) 0.0441(9) Uani 1 1 d . . . . .
H24G H 0.340878 0.793093 1.064847 0.066 Uiso 1 1 calc R U . . .
H24H H 0.358135 0.843632 1.007154 0.066 Uiso 1 1 calc R U . . .
H24I H 0.378083 0.752797 1.052606 0.066 Uiso 1 1 calc R U . . .
C25B C 0.44522(8) 0.5850(3) 0.90369(16) 0.0328(7) Uani 1 1 d . . . . .
H25B H 0.453476 0.573654 0.860392 0.039 Uiso 1 1 calc R U . . .
C26B C 0.44492(10) 0.4827(3) 0.93872(18) 0.0452(9) Uani 1 1 d . . . . .
H26D H 0.468587 0.452439 0.946273 0.068 Uiso 1 1 calc R U . . .
H26E H 0.427894 0.437552 0.909927 0.068 Uiso 1 1 calc R U . . .
H26F H 0.438082 0.492219 0.982540 0.068 Uiso 1 1 calc R U . . .
C27B C 0.47132(9) 0.6587(3) 0.94799(19) 0.0526(10) Uani 1 1 d . . . . .
H27D H 0.495081 0.628802 0.957571 0.079 Uiso 1 1 calc R U . . .
H27E H 0.463818 0.671004 0.990885 0.079 Uiso 1 1 calc R U . . .
H27F H 0.471685 0.723085 0.923704 0.079 Uiso 1 1 calc R U . . .
C28B C 0.49300(8) 0.8547(2) 0.74006(17) 0.0292(7) Uani 1 1 d . . . . .
C29B C 0.47421(9) 0.9577(2) 0.7301(2) 0.0449(9) Uani 1 1 d . . . . .
H29D H 0.491803 1.012334 0.739657 0.067 Uiso 1 1 calc R U . . .
H29E H 0.457916 0.963279 0.761190 0.067 Uiso 1 1 calc R U . . .
H29F H 0.460896 0.963565 0.683010 0.067 Uiso 1 1 calc R U . . .
C30B C 0.51492(8) 0.8484(3) 0.81318(18) 0.0391(8) Uani 1 1 d . . . . .
H30D H 0.534069 0.898550 0.819325 0.059 Uiso 1 1 calc R U . . .
H30E H 0.525023 0.780115 0.821583 0.059 Uiso 1 1 calc R U . . .
H30F H 0.499669 0.862474 0.845294 0.059 Uiso 1 1 calc R U . . .
C31B C 0.51858(9) 0.8487(3) 0.69160(19) 0.0406(9) Uani 1 1 d . . . . .
H31D H 0.535969 0.903745 0.701985 0.061 Uiso 1 1 calc R U . . .
H31E H 0.505318 0.855534 0.644558 0.061 Uiso 1 1 calc R U . . .
H31F H 0.530836 0.783122 0.697230 0.061 Uiso 1 1 calc R U . . .
C32B C 0.42215(9) 0.4295(2) 0.43915(17) 0.0545(10) Uani 1 1 d D . . . .
C33B C 0.4236(3) 0.3140(4) 0.4293(6) 0.0452(13) Uani 0.380(8) 1 d D U P C 1
H33D H 0.428230 0.299234 0.384274 0.068 Uiso 0.380(8) 1 calc R U P C 1
H33E H 0.400858 0.283907 0.433031 0.068 Uiso 0.380(8) 1 calc R U P C 1
H33F H 0.442502 0.285073 0.464443 0.068 Uiso 0.380(8) 1 calc R U P C 1
C34B C 0.4594(2) 0.4699(9) 0.4364(6) 0.0636(16) Uani 0.380(8) 1 d D U P C 1
H34D H 0.463271 0.462996 0.390004 0.095 Uiso 0.380(8) 1 calc R U P C 1
H34E H 0.477331 0.430552 0.467737 0.095 Uiso 0.380(8) 1 calc R U P C 1
H34F H 0.461194 0.541606 0.449752 0.095 Uiso 0.380(8) 1 calc R U P C 1
C35B C 0.3953(3) 0.4744(9) 0.3804(5) 0.0696(18) Uani 0.380(8) 1 d D U P C 1
H35D H 0.400556 0.451197 0.337228 0.104 Uiso 0.380(8) 1 calc R U P C 1
H35E H 0.396591 0.548696 0.382581 0.104 Uiso 0.380(8) 1 calc R U P C 1
H35F H 0.371499 0.452180 0.383301 0.104 Uiso 0.380(8) 1 calc R U P C 1
C33" C 0.43667(18) 0.3228(4) 0.4377(4) 0.0452(13) Uani 0.620(8) 1 d D U P C 2
H33G H 0.439196 0.306413 0.391458 0.068 Uiso 0.620(8) 1 calc R U P C 2
H33H H 0.420378 0.274403 0.451953 0.068 Uiso 0.620(8) 1 calc R U P C 2
H33I H 0.459841 0.318517 0.468902 0.068 Uiso 0.620(8) 1 calc R U P C 2
C34" C 0.4446(2) 0.5087(5) 0.4125(4) 0.0636(16) Uani 0.620(8) 1 d D U P C 2
H34G H 0.447422 0.489090 0.366958 0.095 Uiso 0.620(8) 1 calc R U P C 2
H34H H 0.467905 0.512816 0.443205 0.095 Uiso 0.620(8) 1 calc R U P C 2
H34I H 0.432893 0.575008 0.410301 0.095 Uiso 0.620(8) 1 calc R U P C 2
C35" C 0.38556(15) 0.4322(7) 0.3884(4) 0.0696(18) Uani 0.620(8) 1 d D U P C 2
H35G H 0.388869 0.418696 0.342257 0.104 Uiso 0.620(8) 1 calc R U P C 2
H35H H 0.374771 0.499280 0.389907 0.104 Uiso 0.620(8) 1 calc R U P C 2
H35I H 0.370049 0.380171 0.401289 0.104 Uiso 0.620(8) 1 calc R U P C 2
C36B C 0.35139(7) 0.3509(2) 0.61241(12) 0.0162(5) Uani 1 1 d . . . . .
C37B C 0.31594(7) 0.3842(2) 0.60240(13) 0.0194(6) Uani 1 1 d . . . . .
C38B C 0.28974(7) 0.3154(2) 0.61172(13) 0.0198(6) Uani 1 1 d . . . . .
H38B H 0.265222 0.341233 0.609787 0.024 Uiso 1 1 calc R U . . .
C39B C 0.29732(7) 0.2136(2) 0.62928(13) 0.0188(6) Uani 1 1 d . . . . .
C40B C 0.33253(7) 0.1838(2) 0.64137(13) 0.0179(6) Uani 1 1 d . . . . .
H40B H 0.339000 0.114765 0.660906 0.022 Uiso 1 1 calc R U . . .
C41B C 0.35972(7) 0.2505(2) 0.63368(13) 0.0177(6) Uani 1 1 d . . . . .
C42B C 0.30605(8) 0.4917(2) 0.57853(15) 0.0252(6) Uani 1 1 d . . . . .
H42B H 0.327126 0.535900 0.595248 0.030 Uiso 1 1 calc R U . . .
C43B C 0.27534(9) 0.5347(3) 0.6061(2) 0.0416(9) Uani 1 1 d . . . . .
H43D H 0.272214 0.606721 0.593954 0.062 Uiso 1 1 calc R U . . .
H43E H 0.280387 0.527651 0.655760 0.062 Uiso 1 1 calc R U . . .
H43F H 0.253643 0.497447 0.586413 0.062 Uiso 1 1 calc R U . . .
C44B C 0.29786(10) 0.4952(3) 0.50074(17) 0.0445(9) Uani 1 1 d . . . . .
H44D H 0.291893 0.564962 0.485458 0.067 Uiso 1 1 calc R U . . .
H44E H 0.277804 0.450399 0.482859 0.067 Uiso 1 1 calc R U . . .
H44F H 0.318631 0.472553 0.484062 0.067 Uiso 1 1 calc R U . . .
C45B C 0.26704(7) 0.1413(2) 0.63139(14) 0.0219(6) Uani 1 1 d . . . . .
H45B H 0.251590 0.173835 0.659392 0.026 Uiso 1 1 calc R U . . .
C46B C 0.24485(9) 0.1261(3) 0.55993(16) 0.0364(8) Uani 1 1 d . . . . .
H46D H 0.238222 0.192484 0.538954 0.055 Uiso 1 1 calc R U . . .
H46E H 0.223415 0.087833 0.562381 0.055 Uiso 1 1 calc R U . . .
H46F H 0.258617 0.088347 0.532460 0.055 Uiso 1 1 calc R U . . .
C47B C 0.27848(8) 0.0390(2) 0.66282(17) 0.0334(7) Uani 1 1 d . . . . .
H47D H 0.257517 -0.001938 0.664643 0.050 Uiso 1 1 calc R U . . .
H47E H 0.292524 0.048726 0.709003 0.050 Uiso 1 1 calc R U . . .
H47F H 0.292805 0.003813 0.635157 0.050 Uiso 1 1 calc R U . . .
C48B C 0.39753(7) 0.2116(2) 0.64800(14) 0.0214(6) Uani 1 1 d . . . . .
H48B H 0.413430 0.271039 0.646396 0.026 Uiso 1 1 calc R U . . .
C49B C 0.40781(8) 0.1651(2) 0.71889(15) 0.0284(7) Uani 1 1 d . . . . .
H49D H 0.433115 0.148706 0.728997 0.043 Uiso 1 1 calc R U . . .
H49E H 0.394093 0.102892 0.720676 0.043 Uiso 1 1 calc R U . . .
H49F H 0.402846 0.213700 0.752575 0.043 Uiso 1 1 calc R U . . .
C50B C 0.40333(8) 0.1360(3) 0.59403(16) 0.0336(8) Uani 1 1 d . . . . .
H50D H 0.428266 0.115576 0.603143 0.050 Uiso 1 1 calc R U . . .
H50E H 0.397006 0.167812 0.549017 0.050 Uiso 1 1 calc R U . . .
H50F H 0.388462 0.076012 0.595197 0.050 Uiso 1 1 calc R U . . .
C51B C 0.34666(8) 0.3747(3) 0.81727(15) 0.0290(7) Uani 1 1 d . . . . .
H51C H 0.3614(13) 0.305(4) 0.821(2) 0.099(17) Uiso 1 1 d . . . . .
H51D H 0.3623(9) 0.422(3) 0.8485(18) 0.048(10) Uiso 1 1 d . . . . .
C52B C 0.27497(9) 0.2702(3) 0.79554(18) 0.0408(8) Uani 1 1 d . . . . .
H52D H 0.254591 0.258745 0.816433 0.061 Uiso 1 1 calc R U . . .
H52E H 0.287038 0.205552 0.792173 0.061 Uiso 1 1 calc R U . . .
H52F H 0.266856 0.298962 0.749939 0.061 Uiso 1 1 calc R U . . .
C53B C 0.28329(9) 0.4873(3) 0.84349(18) 0.0406(8) Uani 1 1 d . . . . .
H53D H 0.262368 0.481870 0.863558 0.061 Uiso 1 1 calc R U . . .
H53E H 0.275999 0.507355 0.795621 0.061 Uiso 1 1 calc R U . . .
H53F H 0.299421 0.538572 0.868240 0.061 Uiso 1 1 calc R U . . .
C54B C 0.31241(9) 0.3123(3) 0.93860(16) 0.0399(8) Uani 1 1 d . . . . .
H54D H 0.289541 0.312395 0.952291 0.060 Uiso 1 1 calc R U . . .
H54E H 0.329048 0.356173 0.969317 0.060 Uiso 1 1 calc R U . . .
H54F H 0.321749 0.242907 0.940865 0.060 Uiso 1 1 calc R U . . .
Li1B Li 0.36791(14) 0.4986(4) 0.7697(2) 0.0284(11) Uani 1 1 d . . . . .
Li2B Li 0.33241(13) 0.3248(4) 0.7182(3) 0.0291(11) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Li Li -0.0003 0.0001 '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
C51A Si1A C52A 110.17(15) . . ?
C51A Si1A C54A 114.44(16) . . ?
C52A Si1A C54A 109.12(18) . . ?
C51A Si1A C53A 113.40(15) . . ?
C52A Si1A C53A 105.08(16) . . ?
C54A Si1A C53A 104.06(19) . . ?
C51A Si1A Li2A 40.78(14) . . ?
C52A Si1A Li2A 117.23(15) . . ?
C54A Si1A Li2A 132.75(17) . . ?
C53A Si1A Li2A 73.03(14) . . ?
C12A N1A C1A 103.8(2) . . ?
C12A N1A Li1A 143.5(2) . . ?
C1A N1A Li1A 112.5(2) . . ?
N1A C1A C2A 127.3(2) . . ?
N1A C1A C6A 113.0(2) . . ?
C2A C1A C6A 119.7(2) . . ?
N1A C1A Li1A 40.09(15) . . ?
C2A C1A Li1A 87.20(19) . . ?
C6A C1A Li1A 153.0(2) . . ?
C3A C2A C1A 118.1(2) . . ?
C3A C2A C13A 121.0(2) . . ?
C1A C2A C13A 120.9(2) . . ?
C2A C3A C4A 123.7(3) . . ?
C2A C3A H3AA 118.2 . . ?
C4A C3A H3AA 118.2 . . ?
C5A C4A C3A 117.5(2) . . ?
C5A C4A C28A 121.1(2) . . ?
C3A C4A C28A 121.3(2) . . ?
C4A C5A C6A 120.6(2) . . ?
C4A C5A H5AA 119.7 . . ?
C6A C5A H5AA 119.7 . . ?
C5A C6A C1A 120.3(2) . . ?
C5A C6A C7A 134.7(2) . . ?
C1A C6A C7A 105.0(2) . . ?
C8A C7A C12A 121.6(2) . . ?
C8A C7A C6A 133.2(2) . . ?
C12A C7A C6A 105.2(2) . . ?
C9A C8A C7A 120.6(2) . . ?
C9A C8A H8AA 119.7 . . ?
C7A C8A H8AA 119.7 . . ?
C8A C9A C10A 117.2(2) . . ?
C8A C9A C32A 122.2(2) . . ?
C10A C9A C32A 120.6(2) . . ?
C11A C10A C9A 124.2(3) . . ?
C11A C10A H10A 117.9 . . ?
C9A C10A H10A 117.9 . . ?
C10A C11A C12A 118.2(2) . . ?
C10A C11A C36A 118.1(2) . . ?
C12A C11A C36A 123.5(2) . . ?
N1A C12A C11A 128.8(2) . . ?
N1A C12A C7A 113.0(2) . . ?
C11A C12A C7A 118.2(2) . . ?
C18A C13A C14A 119.9(2) . . ?
C18A C13A C2A 119.7(2) . . ?
C14A C13A C2A 120.4(2) . . ?
C18A C13A Li1A 88.5(2) . . ?
C14A C13A Li1A 86.7(2) . . ?
C2A C13A Li1A 95.65(19) . . ?
C15A C14A C13A 118.6(3) . . ?
C15A C14A C19A 120.5(3) . . ?
C13A C14A C19A 120.9(2) . . ?
C16A C15A C14A 122.6(3) . . ?
C16A C15A H15A 118.7 . . ?
C14A C15A H15A 118.7 . . ?
C15A C16A C17A 118.1(3) . . ?
C15A C16A C22A 118.7(3) . . ?
C17A C16A C22A 123.1(3) . . ?
C16A C17A C18A 122.0(3) . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A H17A 119.0 . . ?
C17A C18A C13A 118.8(3) . . ?
C17A C18A C25A 120.1(3) . . ?
C13A C18A C25A 121.0(2) . . ?
C20A C19A C14A 110.8(3) . . ?
C20A C19A C21A 110.2(3) . . ?
C14A C19A C21A 112.9(3) . . ?
C20A C19A H19A 107.6 . . ?
C14A C19A H19A 107.6 . . ?
C21A C19A H19A 107.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C24A 115.0(7) . . ?
C23' C22A C24' 112.0(3) . . ?
C23A C22A C16A 113.6(6) . . ?
C24A C22A C16A 112.7(8) . . ?
C23' C22A C16A 109.0(3) . . ?
C24' C22A C16A 116.2(3) . . ?
C23A C22A H22A 104.7 . . ?
C24A C22A H22A 104.7 . . ?
C16A C22A H22A 104.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C23' H23D 109.5 . . ?
C22A C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22A C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22A C24' H24D 109.5 . . ?
C22A C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22A C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C18A C25A C27A 111.2(3) . . ?
C18A C25A C26A 112.4(3) . . ?
C27A C25A C26A 111.1(3) . . ?
C18A C25A H25A 107.3 . . ?
C27A C25A H25A 107.3 . . ?
C26A C25A H25A 107.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C31A C28A C4A 111.5(2) . . ?
C31A C28A C29A 108.3(3) . . ?
C4A C28A C29A 112.1(2) . . ?
C31A C28A C30A 109.2(3) . . ?
C4A C28A C30A 107.7(2) . . ?
C29A C28A C30A 107.9(3) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C35A C32A C34A 107.6(3) . . ?
C35A C32A C33A 109.6(3) . . ?
C34A C32A C33A 108.1(3) . . ?
C35A C32A C9A 112.3(2) . . ?
C34A C32A C9A 110.7(2) . . ?
C33A C32A C9A 108.5(2) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C41A C36A C37A 119.4(2) . . ?
C41A C36A C11A 121.5(2) . . ?
C37A C36A C11A 118.9(2) . . ?
C41A C36A Li2A 70.9(2) . . ?
C37A C36A Li2A 72.7(2) . . ?
C11A C36A Li2A 132.3(2) . . ?
C38A C37A C36A 119.6(2) . . ?
C38A C37A C42A 119.9(2) . . ?
C36A C37A C42A 120.5(2) . . ?
C38A C37A Li2A 72.2(2) . . ?
C36A C37A Li2A 72.8(2) . . ?
C42A C37A Li2A 127.4(2) . . ?
C39A C38A C37A 122.1(3) . . ?
C39A C38A Li2A 73.0(2) . . ?
C37A C38A Li2A 73.7(2) . . ?
C39A C38A H38A 118.7 . . ?
C37A C38A H38A 118.7 . . ?
Li2A C38A H38A 118.7 . . ?
C38A C39A C40A 117.8(2) . . ?
C38A C39A C45A 121.1(2) . . ?
C40A C39A C45A 121.0(2) . . ?
C38A C39A Li2A 72.9(2) . . ?
C40A C39A Li2A 70.8(2) . . ?
C45A C39A Li2A 128.0(2) . . ?
C39A C40A C41A 121.9(3) . . ?
C39A C40A Li2A 74.5(2) . . ?
C41A C40A Li2A 73.2(2) . . ?
C39A C40A H40A 118.9 . . ?
C41A C40A H40A 118.9 . . ?
Li2A C40A H40A 118.9 . . ?
C36A C41A C40A 119.1(2) . . ?
C36A C41A C48A 120.5(2) . . ?
C40A C41A C48A 120.3(2) . . ?
C36A C41A Li2A 74.5(2) . . ?
C40A C41A Li2A 71.7(2) . . ?
C48A C41A Li2A 122.5(2) . . ?
C44A C42A C43A 110.0(3) . . ?
C44A C42A C37A 110.3(2) . . ?
C43A C42A C37A 112.8(2) . . ?
C44A C42A H42A 107.8 . . ?
C43A C42A H42A 107.8 . . ?
C37A C42A H42A 107.8 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C39A C45A C46A 110.2(2) . . ?
C39A C45A C47A 112.6(2) . . ?
C46A C45A C47A 110.3(3) . . ?
C39A C45A H45A 107.9 . . ?
C46A C45A H45A 107.9 . . ?
C47A C45A H45A 107.9 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C49A C48A C41A 114.2(2) . . ?
C49A C48A C50A 110.5(3) . . ?
C41A C48A C50A 109.5(2) . . ?
C49A C48A H48A 107.5 . . ?
C41A C48A H48A 107.5 . . ?
C50A C48A H48A 107.5 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48A C50A H50A 109.5 . . ?
C48A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C48A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
Si1A C51A Li2A 102.8(2) . . ?
Si1A C51A Li1A 134.0(2) . . ?
Li2A C51A Li1A 80.1(2) . . ?
Si1A C51A H51A 109(2) . . ?
Li2A C51A H51A 86(2) . . ?
Li1A C51A H51A 117(2) . . ?
Si1A C51A H51B 101(2) . . ?
Li2A C51A H51B 152(2) . . ?
Li1A C51A H51B 73(2) . . ?
H51A C51A H51B 100(3) . . ?
Si1A C52A H52A 109.5 . . ?
Si1A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
Si1A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
Si1A C53A H53A 109.5 . . ?
Si1A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
Si1A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
Si1A C54A H54A 109.5 . . ?
Si1A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
Si1A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N1A Li1A C51A 146.5(3) . . ?
N1A Li1A C13A 83.62(19) . . ?
C51A Li1A C13A 129.4(2) . . ?
N1A Li1A Li2A 99.1(2) . . ?
C51A Li1A Li2A 47.65(17) . . ?
C13A Li1A Li2A 176.0(3) . . ?
N1A Li1A C1A 27.38(11) . . ?
C51A Li1A C1A 172.6(3) . . ?
C13A Li1A C1A 56.25(13) . . ?
Li2A Li1A C1A 126.4(2) . . ?
N1A Li1A H51B 168.5(10) . . ?
C51A Li1A H51B 25.1(10) . . ?
C13A Li1A H51B 104.3(11) . . ?
Li2A Li1A H51B 72.6(10) . . ?
C1A Li1A H51B 159.3(10) . . ?
C51A Li2A C40A 152.5(3) . . ?
C51A Li2A C41A 153.9(3) . . ?
C40A Li2A C41A 35.11(12) . . ?
C51A Li2A C38A 132.7(3) . . ?
C40A Li2A C38A 61.26(16) . . ?
C41A Li2A C38A 72.74(18) . . ?
C51A Li2A C39A 140.2(3) . . ?
C40A Li2A C39A 34.70(12) . . ?
C41A Li2A C39A 62.77(16) . . ?
C38A Li2A C39A 34.14(12) . . ?
C51A Li2A C37A 133.5(3) . . ?
C40A Li2A C37A 72.50(18) . . ?
C41A Li2A C37A 61.97(16) . . ?
C38A Li2A C37A 34.07(12) . . ?
C39A Li2A C37A 61.61(16) . . ?
C51A Li2A C36A 143.3(3) . . ?
C40A Li2A C36A 61.95(16) . . ?
C41A Li2A C36A 34.56(12) . . ?
C38A Li2A C36A 61.34(16) . . ?
C39A Li2A C36A 73.03(17) . . ?
C37A Li2A C36A 34.45(11) . . ?
C51A Li2A Li1A 52.27(18) . . ?
C40A Li2A Li1A 145.6(3) . . ?
C41A Li2A Li1A 111.0(2) . . ?
C38A Li2A Li1A 126.9(2) . . ?
C39A Li2A Li1A 159.9(3) . . ?
C37A Li2A Li1A 98.4(2) . . ?
C36A Li2A Li1A 91.4(2) . . ?
C51A Li2A Si1A 36.37(12) . . ?
C40A Li2A Si1A 116.3(2) . . ?
C41A Li2A Si1A 131.5(2) . . ?
C38A Li2A Si1A 138.9(2) . . ?
C39A Li2A Si1A 118.9(2) . . ?
C37A Li2A Si1A 166.2(2) . . ?
C36A Li2A Si1A 158.4(2) . . ?
Li1A Li2A Si1A 80.07(17) . . ?
C51A Li2A H51A 26.8(10) . . ?
C40A Li2A H51A 146.4(10) . . ?
C41A Li2A H51A 177.6(10) . . ?
C38A Li2A H51A 106.2(11) . . ?
C39A Li2A H51A 117.6(11) . . ?
C37A Li2A H51A 115.9(10) . . ?
C36A Li2A H51A 143.0(10) . . ?
Li1A Li2A H51A 67.8(10) . . ?
Si1A Li2A H51A 50.7(10) . . ?
C51B Si1B C54B 115.67(15) . . ?
C51B Si1B C52B 111.00(16) . . ?
C54B Si1B C52B 105.49(17) . . ?
C51B Si1B C53B 108.85(17) . . ?
C54B Si1B C53B 108.85(16) . . ?
C52B Si1B C53B 106.58(16) . . ?
C51B Si1B Li2B 40.95(14) . . ?
C54B Si1B Li2B 141.05(15) . . ?
C52B Si1B Li2B 72.19(14) . . ?
C53B Si1B Li2B 108.92(15) . . ?
C12B N1B C1B 103.8(2) . . ?
C12B N1B Li1B 142.0(2) . . ?
C1B N1B Li1B 113.1(2) . . ?
N1B C1B C2B 127.6(2) . . ?
N1B C1B C6B 113.0(2) . . ?
C2B C1B C6B 119.3(2) . . ?
N1B C1B Li1B 39.42(15) . . ?
C2B C1B Li1B 88.83(19) . . ?
C6B C1B Li1B 151.3(2) . . ?
C3B C2B C1B 117.7(2) . . ?
C3B C2B C13B 119.4(2) . . ?
C1B C2B C13B 122.9(2) . . ?
C2B C3B C4B 123.9(3) . . ?
C2B C3B H3BA 118.1 . . ?
C4B C3B H3BA 118.1 . . ?
C5B C4B C3B 117.8(2) . . ?
C5B C4B C28B 123.6(3) . . ?
C3B C4B C28B 118.6(3) . . ?
C4B C5B C6B 120.1(2) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 121.2(2) . . ?
C5B C6B C7B 133.7(2) . . ?
C1B C6B C7B 105.1(2) . . ?
C8B C7B C12B 121.8(3) . . ?
C8B C7B C6B 132.8(3) . . ?
C12B C7B C6B 105.4(2) . . ?
C9B C8B C7B 120.4(3) . . ?
C9B C8B H8BA 119.8 . . ?
C7B C8B H8BA 119.8 . . ?
C8B C9B C10B 117.6(3) . . ?
C8B C9B C32B 123.8(3) . . ?
C10B C9B C32B 118.5(3) . . ?
C11B C10B C9B 124.0(3) . . ?
C11B C10B H10B 118.0 . . ?
C9B C10B H10B 118.0 . . ?
C10B C11B C12B 117.9(2) . . ?
C10B C11B C36B 116.9(2) . . ?
C12B C11B C36B 125.1(2) . . ?
N1B C12B C11B 129.1(2) . . ?
N1B C12B C7B 112.6(2) . . ?
C11B C12B C7B 118.3(2) . . ?
C14B C13B C18B 119.8(2) . . ?
C14B C13B C2B 119.6(2) . . ?
C18B C13B C2B 120.2(2) . . ?
C14B C13B Li1B 90.7(2) . . ?
C18B C13B Li1B 93.2(2) . . ?
C2B C13B Li1B 91.21(18) . . ?
C15B C14B C13B 118.9(2) . . ?
C15B C14B C19B 120.8(2) . . ?
C13B C14B C19B 120.2(2) . . ?
C16B C15B C14B 122.0(3) . . ?
C16B C15B H15B 119.0 . . ?
C14B C15B H15B 119.0 . . ?
C17B C16B C15B 118.2(3) . . ?
C17B C16B C22B 120.8(3) . . ?
C15B C16B C22B 120.9(3) . . ?
C16B C17B C18B 122.3(3) . . ?
C16B C17B H17B 118.8 . . ?
C18B C17B H17B 118.8 . . ?
C17B C18B C13B 118.7(2) . . ?
C17B C18B C25B 119.9(2) . . ?
C13B C18B C25B 121.3(2) . . ?
C20B C19B C14B 113.7(2) . . ?
C20B C19B C21B 110.0(2) . . ?
C14B C19B C21B 110.7(2) . . ?
C20B C19B H19B 107.4 . . ?
C14B C19B H19B 107.4 . . ?
C21B C19B H19B 107.4 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C16B 113.6(3) . . ?
C23B C22B C24B 108.8(3) . . ?
C16B C22B C24B 110.3(3) . . ?
C23B C22B H22B 108.0 . . ?
C16B C22B H22B 108.0 . . ?
C24B C22B H22B 108.0 . . ?
C22B C23B H23G 109.5 . . ?
C22B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C22B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C22B C24B H24G 109.5 . . ?
C22B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C22B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C18B C25B C26B 112.3(3) . . ?
C18B C25B C27B 109.9(3) . . ?
C26B C25B C27B 111.0(3) . . ?
C18B C25B H25B 107.8 . . ?
C26B C25B H25B 107.8 . . ?
C27B C25B H25B 107.8 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C31B C28B C4B 112.0(3) . . ?
C31B C28B C29B 108.3(3) . . ?
C4B C28B C29B 109.8(2) . . ?
C31B C28B C30B 107.9(3) . . ?
C4B C28B C30B 109.9(3) . . ?
C29B C28B C30B 108.9(3) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C33" C32B C34" 112.7(4) . . ?
C35B C32B C33B 108.8(5) . . ?
C33" C32B C9B 110.5(3) . . ?
C35B C32B C9B 114.7(5) . . ?
C34" C32B C9B 113.7(4) . . ?
C33B C32B C9B 110.3(5) . . ?
C35B C32B C34B 109.1(4) . . ?
C33B C32B C34B 106.0(4) . . ?
C9B C32B C34B 107.6(5) . . ?
C33" C32B C35" 107.3(4) . . ?
C34" C32B C35" 105.1(4) . . ?
C9B C32B C35" 107.0(4) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C32B C33" H33G 109.5 . . ?
C32B C33" H33H 109.5 . . ?
H33G C33" H33H 109.5 . . ?
C32B C33" H33I 109.5 . . ?
H33G C33" H33I 109.5 . . ?
H33H C33" H33I 109.5 . . ?
C32B C34" H34G 109.5 . . ?
C32B C34" H34H 109.5 . . ?
H34G C34" H34H 109.5 . . ?
C32B C34" H34I 109.5 . . ?
H34G C34" H34I 109.5 . . ?
H34H C34" H34I 109.5 . . ?
C32B C35" H35G 109.5 . . ?
C32B C35" H35H 109.5 . . ?
H35G C35" H35H 109.5 . . ?
C32B C35" H35I 109.5 . . ?
H35G C35" H35I 109.5 . . ?
H35H C35" H35I 109.5 . . ?
C41B C36B C37B 119.2(2) . . ?
C41B C36B C11B 119.9(2) . . ?
C37B C36B C11B 120.6(2) . . ?
C41B C36B Li2B 72.01(19) . . ?
C37B C36B Li2B 72.74(19) . . ?
C11B C36B Li2B 131.4(2) . . ?
C38B C37B C36B 119.2(2) . . ?
C38B C37B C42B 120.3(2) . . ?
C36B C37B C42B 120.4(2) . . ?
C38B C37B Li2B 73.22(19) . . ?
C36B C37B Li2B 73.25(19) . . ?
C42B C37B Li2B 127.3(2) . . ?
C39B C38B C37B 122.3(2) . . ?
C39B C38B Li2B 76.0(2) . . ?
C37B C38B Li2B 73.02(19) . . ?
C39B C38B H38B 118.8 . . ?
C37B C38B H38B 118.8 . . ?
Li2B C38B H38B 118.8 . . ?
C40B C39B C38B 117.4(2) . . ?
C40B C39B C45B 123.5(2) . . ?
C38B C39B C45B 119.1(2) . . ?
C40B C39B Li2B 71.00(19) . . ?
C38B C39B Li2B 70.78(19) . . ?
C45B C39B Li2B 131.1(2) . . ?
C39B C40B C41B 122.2(3) . . ?
C39B C40B Li2B 76.1(2) . . ?
C41B C40B Li2B 72.11(19) . . ?
C39B C40B H40B 118.7 . . ?
C41B C40B H40B 118.7 . . ?
Li2B C40B H40B 118.7 . . ?
C40B C41B C36B 119.6(2) . . ?
C40B C41B C48B 118.8(2) . . ?
C36B C41B C48B 121.6(2) . . ?
C40B C41B Li2B 73.96(19) . . ?
C36B C41B Li2B 74.01(19) . . ?
C48B C41B Li2B 123.7(2) . . ?
C37B C42B C43B 113.3(3) . . ?
C37B C42B C44B 109.6(2) . . ?
C43B C42B C44B 110.7(3) . . ?
C37B C42B H42B 107.7 . . ?
C43B C42B H42B 107.7 . . ?
C44B C42B H42B 107.7 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C39B 114.3(2) . . ?
C47B C45B C46B 109.5(3) . . ?
C39B C45B C46B 109.9(2) . . ?
C47B C45B H45B 107.6 . . ?
C39B C45B H45B 107.6 . . ?
C46B C45B H45B 107.6 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C41B C48B C50B 111.5(2) . . ?
C41B C48B C49B 111.3(2) . . ?
C50B C48B C49B 110.8(2) . . ?
C41B C48B H48B 107.7 . . ?
C50B C48B H48B 107.7 . . ?
C49B C48B H48B 107.7 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48B C50B H50D 109.5 . . ?
C48B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C48B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
Si1B C51B Li2B 103.8(2) . . ?
Si1B C51B Li1B 132.3(2) . . ?
Li2B C51B Li1B 82.0(2) . . ?
Si1B C51B H51C 112(3) . . ?
Li2B C51B H51C 80(3) . . ?
Li1B C51B H51C 116(3) . . ?
Si1B C51B H51D 107(2) . . ?
Li2B C51B H51D 145(2) . . ?
Li1B C51B H51D 64(2) . . ?
H51C C51B H51D 104(3) . . ?
Si1B C52B H52D 109.5 . . ?
Si1B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Si1B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
Si1B C53B H53D 109.5 . . ?
Si1B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
Si1B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
Si1B C54B H54D 109.5 . . ?
Si1B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
Si1B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N1B Li1B C51B 143.8(3) . . ?
N1B Li1B C13B 82.70(19) . . ?
C51B Li1B C13B 130.7(2) . . ?
N1B Li1B Li2B 100.7(2) . . ?
C51B Li1B Li2B 47.71(17) . . ?
C13B Li1B Li2B 173.8(2) . . ?
N1B Li1B C1B 27.45(11) . . ?
C51B Li1B C1B 160.7(3) . . ?
C13B Li1B C1B 56.04(12) . . ?
Li2B Li1B C1B 127.8(2) . . ?
N1B Li1B H51D 154.6(11) . . ?
C51B Li1B H51D 27.6(11) . . ?
C13B Li1B H51D 104.3(12) . . ?
Li2B Li1B H51D 74.9(12) . . ?
C1B Li1B H51D 145.1(11) . . ?
C51B Li2B C41B 138.6(3) . . ?
C51B Li2B C37B 142.4(3) . . ?
C41B Li2B C37B 60.80(15) . . ?
C51B Li2B C38B 150.2(3) . . ?
C41B Li2B C38B 70.74(16) . . ?
C37B Li2B C38B 33.75(12) . . ?
C51B Li2B C40B 145.9(3) . . ?
C41B Li2B C40B 33.93(11) . . ?
C37B Li2B C40B 70.56(16) . . ?
C38B Li2B C40B 59.11(15) . . ?
C51B Li2B C36B 137.5(3) . . ?
C41B Li2B C36B 33.98(11) . . ?
C37B Li2B C36B 34.01(11) . . ?
C38B Li2B C36B 60.28(15) . . ?
C40B Li2B C36B 60.28(15) . . ?
C51B Li2B C39B 151.6(3) . . ?
C41B Li2B C39B 60.17(15) . . ?
C37B Li2B C39B 60.17(15) . . ?
C38B Li2B C39B 33.22(11) . . ?
C40B Li2B C39B 32.90(11) . . ?
C36B Li2B C39B 70.78(16) . . ?
C51B Li2B Li1B 50.29(17) . . ?
C41B Li2B Li1B 110.3(2) . . ?
C37B Li2B Li1B 95.9(2) . . ?
C38B Li2B Li1B 124.6(2) . . ?
C40B Li2B Li1B 144.1(2) . . ?
C36B Li2B Li1B 89.6(2) . . ?
C39B Li2B Li1B 156.0(2) . . ?
C51B Li2B Si1B 35.28(12) . . ?
C41B Li2B Si1B 162.5(2) . . ?
C37B Li2B Si1B 135.7(2) . . ?
C38B Li2B Si1B 119.1(2) . . ?
C40B Li2B Si1B 136.0(2) . . ?
C36B Li2B Si1B 162.7(2) . . ?
C39B Li2B Si1B 119.06(19) . . ?
Li1B Li2B Si1B 76.95(16) . . ?
C51B Li2B H51C 29.5(14) . . ?
C41B Li2B H51C 114.5(14) . . ?
C37B Li2B H51C 161.0(14) . . ?
C38B Li2B H51C 165.2(14) . . ?
C40B Li2B H51C 116.8(14) . . ?
C36B Li2B H51C 132.1(13) . . ?
C39B Li2B H51C 135.8(14) . . ?
Li1B Li2B H51C 67.8(14) . . ?
Si1B Li2B H51C 52.3(14) . . ?
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
Si1A C51A 1.838(3) . ?
Si1A C52A 1.864(3) . ?
Si1A C54A 1.871(4) . ?
Si1A C53A 1.880(4) . ?
Si1A Li2A 3.022(5) . ?
N1A C12A 1.375(3) . ?
N1A C1A 1.389(3) . ?
N1A Li1A 1.945(5) . ?
C1A C2A 1.397(4) . ?
C1A C6A 1.421(4) . ?
C1A Li1A 2.790(5) . ?
C2A C3A 1.384(4) . ?
C2A C13A 1.495(4) . ?
C3A C4A 1.405(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.393(4) . ?
C4A C28A 1.529(4) . ?
C5A C6A 1.395(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.432(4) . ?
C7A C8A 1.396(4) . ?
C7A C12A 1.428(4) . ?
C8A C9A 1.385(4) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.408(4) . ?
C9A C32A 1.534(4) . ?
C10A C11A 1.392(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.407(4) . ?
C11A C36A 1.496(4) . ?
C13A C18A 1.401(4) . ?
C13A C14A 1.408(4) . ?
C13A Li1A 2.525(6) . ?
C14A C15A 1.391(4) . ?
C14A C19A 1.514(4) . ?
C15A C16A 1.377(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.383(4) . ?
C16A C22A 1.528(4) . ?
C17A C18A 1.398(4) . ?
C17A H17A 0.9500 . ?
C18A C25A 1.514(4) . ?
C19A C20A 1.513(5) . ?
C19A C21A 1.523(5) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.474(5) . ?
C22A C24A 1.485(5) . ?
C22A C23' 1.490(4) . ?
C22A C24' 1.491(4) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25A C27A 1.515(5) . ?
C25A C26A 1.523(4) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C31A 1.525(4) . ?
C28A C29A 1.531(4) . ?
C28A C30A 1.534(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A C35A 1.519(4) . ?
C32A C34A 1.526(4) . ?
C32A C33A 1.528(4) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C41A 1.406(4) . ?
C36A C37A 1.415(4) . ?
C36A Li2A 2.388(6) . ?
C37A C38A 1.393(4) . ?
C37A C42A 1.523(4) . ?
C37A Li2A 2.388(6) . ?
C38A C39A 1.391(4) . ?
C38A Li2A 2.368(6) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.400(4) . ?
C39A C45A 1.518(4) . ?
C39A Li2A 2.369(6) . ?
C40A C41A 1.407(4) . ?
C40A Li2A 2.322(6) . ?
C40A H40A 1.0000 . ?
C41A C48A 1.526(4) . ?
C41A Li2A 2.342(6) . ?
C42A C44A 1.517(4) . ?
C42A C43A 1.521(4) . ?
C42A H42A 1.0000 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.523(4) . ?
C45A C47A 1.526(4) . ?
C45A H45A 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A C49A 1.519(4) . ?
C48A C50A 1.526(4) . ?
C48A H48A 1.0000 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A Li2A 2.025(6) . ?
C51A Li1A 2.167(6) . ?
C51A H51A 0.99(4) . ?
C51A H51B 0.93(4) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
Li1A Li2A 2.699(7) . ?
Li1A H51B 2.09(3) . ?
Li2A H51A 2.18(4) . ?
Si1B C51B 1.814(3) . ?
Si1B C54B 1.874(3) . ?
Si1B C52B 1.877(3) . ?
Si1B C53B 1.879(4) . ?
Si1B Li2B 3.050(5) . ?
N1B C12B 1.380(3) . ?
N1B C1B 1.388(3) . ?
N1B Li1B 1.913(5) . ?
C1B C2B 1.403(4) . ?
C1B C6B 1.413(4) . ?
C1B Li1B 2.770(5) . ?
C2B C3B 1.387(4) . ?
C2B C13B 1.502(4) . ?
C3B C4B 1.405(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.384(4) . ?
C4B C28B 1.531(4) . ?
C5B C6B 1.398(4) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.433(4) . ?
C7B C8B 1.391(4) . ?
C7B C12B 1.421(4) . ?
C8B C9B 1.379(4) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.404(4) . ?
C9B C32B 1.538(4) . ?
C10B C11B 1.389(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.409(4) . ?
C11B C36B 1.495(4) . ?
C13B C14B 1.399(4) . ?
C13B C18B 1.416(4) . ?
C13B Li1B 2.657(6) . ?
C14B C15B 1.397(4) . ?
C14B C19B 1.525(4) . ?
C15B C16B 1.387(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.382(4) . ?
C16B C22B 1.522(4) . ?
C17B C18B 1.389(4) . ?
C17B H17B 0.9500 . ?
C18B C25B 1.517(4) . ?
C19B C20B 1.516(4) . ?
C19B C21B 1.529(4) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.518(4) . ?
C22B C24B 1.524(4) . ?
C22B H22B 1.0000 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B C26B 1.520(5) . ?
C25B C27B 1.540(5) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C31B 1.530(4) . ?
C28B C29B 1.532(4) . ?
C28B C30B 1.536(5) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B C33" 1.516(4) . ?
C32B C35B 1.517(4) . ?
C32B C34" 1.523(4) . ?
C32B C33B 1.536(4) . ?
C32B C34B 1.547(4) . ?
C32B C35" 1.559(4) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C33" H33G 0.9800 . ?
C33" H33H 0.9800 . ?
C33" H33I 0.9800 . ?
C34" H34G 0.9800 . ?
C34" H34H 0.9800 . ?
C34" H34I 0.9800 . ?
C35" H35G 0.9800 . ?
C35" H35H 0.9800 . ?
C35" H35I 0.9800 . ?
C36B C41B 1.406(4) . ?
C36B C37B 1.412(4) . ?
C36B Li2B 2.418(6) . ?
C37B C38B 1.401(4) . ?
C37B C42B 1.516(4) . ?
C37B Li2B 2.412(6) . ?
C38B C39B 1.401(4) . ?
C38B Li2B 2.414(6) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.388(4) . ?
C39B C45B 1.517(4) . ?
C39B Li2B 2.481(6) . ?
C40B C41B 1.403(4) . ?
C40B Li2B 2.416(6) . ?
C40B H40B 1.0000 . ?
C41B C48B 1.518(4) . ?
C41B Li2B 2.392(6) . ?
C42B C43B 1.522(4) . ?
C42B C44B 1.529(4) . ?
C42B H42B 1.0000 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.513(4) . ?
C45B C46B 1.523(4) . ?
C45B H45B 1.0000 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B C50B 1.523(4) . ?
C48B C49B 1.525(4) . ?
C48B H48B 1.0000 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B Li2B 2.058(6) . ?
C51B Li1B 2.140(6) . ?
C51B H51C 1.07(5) . ?
C51B H51D 0.99(4) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
Li1B Li2B 2.755(7) . ?
Li1B H51D 1.93(4) . ?
Li2B H51C 2.15(5) . ?
