#------------------------------------------------------------------------------
#$Date: 2026-02-12 23:59:48 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304306 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720041.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_7720041
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 H77 Li2 N'
_chemical_formula_sum            'C54 H77 Li2 N'
_chemical_formula_weight         754.04
_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   geom
_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                 113.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7861(5)
_cell_length_b                   19.6508(3)
_cell_length_c                   23.5221(5)
_cell_measurement_reflns_used    31387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.34
_cell_volume                     9675.9(4)
_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 0.997
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            179208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.160
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 43.121a'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         21303
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+9.5397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13620
_reflns_number_total             21303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02800k2.cif
_cod_data_source_block           licarbiprtbu
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720041
_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   0.984
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
N1A N 0.94978(9) 0.30496(9) 0.83522(8) 0.0206(4) Uani 1 1 d . . . . .
C1A C 0.90228(10) 0.31988(10) 0.77802(10) 0.0190(4) Uani 1 1 d . . . . .
C2A C 0.89878(11) 0.37368(11) 0.73704(10) 0.0207(5) Uani 1 1 d . . . . .
C3A C 0.84663(11) 0.37614(11) 0.68076(10) 0.0221(5) Uani 1 1 d . . . . .
H3A H 0.845111 0.411921 0.653054 0.027 Uiso 1 1 calc R U . . .
C4A C 0.79578(10) 0.32922(11) 0.66188(10) 0.0199(5) Uani 1 1 d . . . . .
C5A C 0.79865(10) 0.27735(11) 0.70293(10) 0.0194(4) Uani 1 1 d . . . . .
H5A H 0.764952 0.245098 0.692424 0.023 Uiso 1 1 calc R U . . .
C6A C 0.85097(10) 0.27235(10) 0.75973(10) 0.0184(4) Uani 1 1 d . . . . .
C7A C 0.86776(10) 0.22417(11) 0.80952(10) 0.0177(4) Uani 1 1 d . . . . .
C8A C 0.83767(11) 0.16570(11) 0.81911(10) 0.0199(4) Uani 1 1 d . . . . .
H8A H 0.797983 0.151369 0.788415 0.024 Uiso 1 1 calc R U . . .
C9A C 0.86577(11) 0.12885(11) 0.87330(10) 0.0208(5) Uani 1 1 d . . . . .
C10A C 0.92514(11) 0.15151(11) 0.91676(10) 0.0217(5) Uani 1 1 d . . . . .
H10A H 0.944636 0.126238 0.953953 0.026 Uiso 1 1 calc R U . . .
C11A C 0.95696(11) 0.20847(11) 0.90864(10) 0.0211(5) Uani 1 1 d . . . . .
C12A C 0.92770(10) 0.24656(11) 0.85364(10) 0.0193(4) Uani 1 1 d . . . . .
C13A C 0.94538(11) 0.43131(11) 0.75024(10) 0.0203(5) Uani 1 1 d . . . . .
C14A C 0.99089(11) 0.43266(11) 0.72351(11) 0.0230(5) Uani 1 1 d . . . . .
C15A C 1.02645(11) 0.49198(12) 0.72817(11) 0.0247(5) Uani 1 1 d . . . . .
H15A H 1.062290 0.490907 0.713790 0.030 Uiso 1 1 calc R U . . .
C16A C 1.01808(11) 0.55040(11) 0.75829(11) 0.0233(5) Uani 1 1 d . . . . .
C17A C 0.97412(11) 0.54704(11) 0.78577(11) 0.0237(5) Uani 1 1 d . . . . .
H17A H 0.971752 0.585824 0.812307 0.028 Uiso 1 1 calc R U . . .
C18A C 0.93733(11) 0.48877(11) 0.78232(10) 0.0220(5) Uani 1 1 d . . . . .
C19A C 1.00091(13) 0.37193(12) 0.68805(13) 0.0316(6) Uani 1 1 d . . . . .
H19A H 0.971888 0.334758 0.690202 0.038 Uiso 1 1 calc R U . . .
C20A C 0.98134(19) 0.39012(15) 0.62000(14) 0.0525(9) Uani 1 1 d . . . . .
H20A H 0.936369 0.403970 0.602339 0.079 Uiso 1 1 calc R U . . .
H20B H 0.987118 0.350400 0.597546 0.079 Uiso 1 1 calc R U . . .
H20C H 1.007954 0.427670 0.616377 0.079 Uiso 1 1 calc R U . . .
C21A C 1.06859(15) 0.34502(16) 0.71683(18) 0.0544(9) Uani 1 1 d . . . . .
H21A H 1.073006 0.306094 0.692774 0.082 Uiso 1 1 calc R U . . .
H21B H 1.078112 0.330601 0.759450 0.082 Uiso 1 1 calc R U . . .
H21C H 1.098461 0.380928 0.716907 0.082 Uiso 1 1 calc R U . . .
C22A C 1.05619(12) 0.61450(12) 0.75995(12) 0.0273(5) Uani 1 1 d . . . . .
H22A H 1.061570 0.616953 0.719815 0.033 Uiso 1 1 calc R U . . .
C23A C 1.12280(14) 0.61043(15) 0.81141(15) 0.0451(7) Uani 1 1 d . . . . .
H23A H 1.145345 0.570847 0.804566 0.068 Uiso 1 1 calc R U . . .
H23B H 1.119245 0.605916 0.851421 0.068 Uiso 1 1 calc R U . . .
H23C H 1.146621 0.651928 0.811323 0.068 Uiso 1 1 calc R U . . .
C24A C 1.02285(14) 0.67943(12) 0.76580(13) 0.0343(6) Uani 1 1 d . . . . .
H24A H 0.978760 0.679274 0.734917 0.051 Uiso 1 1 calc R U . . .
H24B H 1.045555 0.718845 0.758896 0.051 Uiso 1 1 calc R U . . .
H24C H 1.022720 0.682055 0.807352 0.051 Uiso 1 1 calc R U . . .
C25A C 0.88655(12) 0.49006(12) 0.80903(12) 0.0272(5) Uani 1 1 d . . . . .
H25A H 0.875048 0.441853 0.813623 0.033 Uiso 1 1 calc R U . . .
C26A C 0.82642(13) 0.52532(16) 0.76360(14) 0.0428(7) Uani 1 1 d . . . . .
H26A H 0.809995 0.500259 0.724397 0.064 Uiso 1 1 calc R U . . .
H26B H 0.836907 0.571982 0.756258 0.064 Uiso 1 1 calc R U . . .
H26C H 0.793858 0.526294 0.781067 0.064 Uiso 1 1 calc R U . . .
C27A C 0.90920(13) 0.52338(13) 0.87247(12) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.949923 0.503122 0.899712 0.051 Uiso 1 1 calc R U . . .
H27B H 0.877300 0.516192 0.890161 0.051 Uiso 1 1 calc R U . . .
H27C H 0.914971 0.572300 0.868412 0.051 Uiso 1 1 calc R U . . .
C28A C 0.74158(10) 0.33406(11) 0.59779(10) 0.0239(5) Uani 1 1 d D . . . .
C29A C 0.67792(12) 0.31243(17) 0.59960(14) 0.0400(8) Uani 0.919(3) 1 d D . P A 1
H29A H 0.679427 0.263865 0.609555 0.060 Uiso 0.919(3) 1 calc R U P A 1
H29B H 0.643385 0.320742 0.559128 0.060 Uiso 0.919(3) 1 calc R U P A 1
H29C H 0.670119 0.338815 0.631283 0.060 Uiso 0.919(3) 1 calc R U P A 1
C30A C 0.75726(16) 0.28811(17) 0.55343(13) 0.0447(8) Uani 0.919(3) 1 d D . P A 1
H30A H 0.760173 0.240814 0.567494 0.067 Uiso 0.919(3) 1 calc R U P A 1
H30B H 0.798164 0.301978 0.552454 0.067 Uiso 0.919(3) 1 calc R U P A 1
H30C H 0.723509 0.292020 0.511823 0.067 Uiso 0.919(3) 1 calc R U P A 1
C31A C 0.73269(15) 0.40697(14) 0.57161(14) 0.0399(8) Uani 0.919(3) 1 d D . P A 1
H31A H 0.725231 0.438083 0.600630 0.060 Uiso 0.919(3) 1 calc R U P A 1
H31B H 0.695952 0.408211 0.531746 0.060 Uiso 0.919(3) 1 calc R U P A 1
H31C H 0.771225 0.420978 0.565797 0.060 Uiso 0.919(3) 1 calc R U P A 1
C29' C 0.7232(13) 0.2612(5) 0.5742(12) 0.0400(8) Uani 0.081(3) 1 d D . P A 2
H29D H 0.694556 0.242218 0.592047 0.060 Uiso 0.081(3) 1 calc R U P A 2
H29E H 0.761849 0.233225 0.586397 0.060 Uiso 0.081(3) 1 calc R U P A 2
H29F H 0.701530 0.261705 0.528948 0.060 Uiso 0.081(3) 1 calc R U P A 2
C30' C 0.7568(14) 0.3749(11) 0.5501(10) 0.0447(8) Uani 0.081(3) 1 d D . P A 2
H30D H 0.722351 0.368853 0.509142 0.067 Uiso 0.081(3) 1 calc R U P A 2
H30E H 0.797119 0.358869 0.549232 0.067 Uiso 0.081(3) 1 calc R U P A 2
H30F H 0.760551 0.423216 0.561316 0.067 Uiso 0.081(3) 1 calc R U P A 2
C31' C 0.6868(9) 0.3667(12) 0.6099(13) 0.0399(8) Uani 0.081(3) 1 d D . P A 2
H31D H 0.646025 0.349357 0.579885 0.060 Uiso 0.081(3) 1 calc R U P A 2
H31E H 0.688375 0.416203 0.605561 0.060 Uiso 0.081(3) 1 calc R U P A 2
H31F H 0.690984 0.355521 0.651873 0.060 Uiso 0.081(3) 1 calc R U P A 2
C32A C 0.83503(12) 0.06601(12) 0.88926(11) 0.0250(5) Uani 1 1 d . . . . .
C33A C 0.77252(15) 0.04686(16) 0.83628(13) 0.0469(8) Uani 1 1 d . . . . .
H33A H 0.754771 0.006080 0.847535 0.070 Uiso 1 1 calc R U . . .
H33B H 0.780511 0.037669 0.799010 0.070 Uiso 1 1 calc R U . . .
H33C H 0.742084 0.084502 0.828221 0.070 Uiso 1 1 calc R U . . .
C34A C 0.88016(15) 0.00469(13) 0.90232(15) 0.0422(7) Uani 1 1 d . . . . .
H34A H 0.860474 -0.034745 0.913319 0.063 Uiso 1 1 calc R U . . .
H34B H 0.920648 0.015486 0.936691 0.063 Uiso 1 1 calc R U . . .
H34C H 0.888193 -0.005829 0.865302 0.063 Uiso 1 1 calc R U . . .
C35A C 0.82141(13) 0.08087(14) 0.94672(12) 0.0333(6) Uani 1 1 d . . . . .
H35A H 0.801303 0.041031 0.956567 0.050 Uiso 1 1 calc R U . . .
H35B H 0.792626 0.120041 0.938676 0.050 Uiso 1 1 calc R U . . .
H35C H 0.861577 0.091066 0.981720 0.050 Uiso 1 1 calc R U . . .
C36A C 1.01996(11) 0.22547(11) 0.95960(10) 0.0239(5) Uani 1 1 d . . . . .
C37A C 1.07625(12) 0.19329(12) 0.96179(11) 0.0285(5) Uani 1 1 d . . . . .
C38A C 1.13283(13) 0.20236(13) 1.01406(12) 0.0344(6) Uani 1 1 d . . . . .
H38A H 1.170654 0.180617 1.015582 0.041 Uiso 1 1 calc R U . . .
C39A C 1.13554(13) 0.24188(13) 1.06356(12) 0.0366(6) Uani 1 1 d . . . . .
C40A C 1.07967(14) 0.27412(13) 1.06025(12) 0.0363(6) Uani 1 1 d . . . . .
H40A H 1.081022 0.301907 1.093787 0.044 Uiso 1 1 calc R U . . .
C41A C 1.02161(12) 0.26671(12) 1.00889(11) 0.0292(5) Uani 1 1 d . . . . .
C42A C 1.07628(12) 0.14782(13) 0.90958(12) 0.0337(6) Uani 1 1 d . . . . .
H42A H 1.033753 0.152942 0.874427 0.040 Uiso 1 1 calc R U . . .
C43A C 1.08367(18) 0.07317(15) 0.92883(16) 0.0558(9) Uani 1 1 d . . . . .
H43A H 1.049180 0.060211 0.941632 0.084 Uiso 1 1 calc R U . . .
H43B H 1.124974 0.066457 0.963433 0.084 Uiso 1 1 calc R U . . .
H43C H 1.081621 0.044868 0.893788 0.084 Uiso 1 1 calc R U . . .
C44A C 1.12724(14) 0.16851(19) 0.88590(16) 0.0530(8) Uani 1 1 d . . . . .
H44A H 1.120558 0.215993 0.872087 0.079 Uiso 1 1 calc R U . . .
H44B H 1.124179 0.139154 0.851163 0.079 Uiso 1 1 calc R U . . .
H44C H 1.169666 0.163649 0.919277 0.079 Uiso 1 1 calc R U . . .
C45A C 1.19970(15) 0.24867(16) 1.11863(14) 0.0474(8) Uani 1 1 d . . . . .
H45A H 1.232750 0.250968 1.100646 0.057 Uiso 1 1 calc R U . . .
C46A C 1.21394(15) 0.18453(18) 1.15728(15) 0.0560(9) Uani 1 1 d . . . . .
H46A H 1.255217 0.189272 1.192338 0.084 Uiso 1 1 calc R U . . .
H46B H 1.215533 0.145654 1.131835 0.084 Uiso 1 1 calc R U . . .
H46C H 1.180312 0.177103 1.172728 0.084 Uiso 1 1 calc R U . . .
C47A C 1.2073(2) 0.3112(2) 1.1551(2) 0.0889(14) Uani 1 1 d . U . . .
H47A H 1.251468 0.314542 1.185554 0.133 Uiso 1 1 calc R U . . .
H47B H 1.178164 0.310145 1.176468 0.133 Uiso 1 1 calc R U . . .
H47C H 1.197455 0.350755 1.127431 0.133 Uiso 1 1 calc R U . . .
C48A C 0.96220(13) 0.30423(13) 1.00575(11) 0.0369(6) Uani 1 1 d D . . . .
H48A H 0.923904 0.279629 0.976148 0.044 Uiso 0.870(4) 1 calc R U P B 1
H48B H 0.931771 0.300868 0.961452 0.044 Uiso 0.130(4) 1 calc R U P B 2
C49A C 0.95663(18) 0.30859(17) 1.06767(15) 0.0426(8) Uani 0.870(4) 1 d D . P B 1
H49A H 0.961131 0.263011 1.085821 0.064 Uiso 0.870(4) 1 calc R U P B 1
H49B H 0.914779 0.327340 1.061833 0.064 Uiso 0.870(4) 1 calc R U P B 1
H49C H 0.990357 0.338241 1.095445 0.064 Uiso 0.870(4) 1 calc R U P B 1
C50A C 0.96254(18) 0.37662(16) 0.98078(15) 0.0454(9) Uani 0.870(4) 1 d D . P B 1
H50A H 0.927076 0.402827 0.983356 0.068 Uiso 0.870(4) 1 calc R U P B 1
H50B H 0.957699 0.374092 0.937542 0.068 Uiso 0.870(4) 1 calc R U P B 1
H50C H 1.003050 0.399015 1.005555 0.068 Uiso 0.870(4) 1 calc R U P B 1
C49' C 0.9292(11) 0.2654(8) 1.0423(10) 0.0426(8) Uani 0.130(4) 1 d D . P B 2
H49D H 0.960903 0.253814 1.083488 0.064 Uiso 0.130(4) 1 calc R U P B 2
H49E H 0.909763 0.223622 1.020087 0.064 Uiso 0.130(4) 1 calc R U P B 2
H49F H 0.895985 0.294246 1.046396 0.064 Uiso 0.130(4) 1 calc R U P B 2
C50' C 0.9618(11) 0.3798(4) 1.0223(10) 0.0454(9) Uani 0.130(4) 1 d D . P B 2
H50D H 0.976834 0.407211 0.995870 0.068 Uiso 0.130(4) 1 calc R U P B 2
H50E H 0.990159 0.386812 1.065759 0.068 Uiso 0.130(4) 1 calc R U P B 2
H50F H 0.918304 0.393544 1.015725 0.068 Uiso 0.130(4) 1 calc R U P B 2
C51A C 1.11042(13) 0.41564(15) 0.91397(15) 0.0448(7) Uani 1 1 d . . . . .
C52A C 1.1409(2) 0.3641(2) 0.9617(2) 0.0761(12) Uani 1 1 d . . . . .
H52A H 1.180267 0.382780 0.993069 0.114 Uiso 1 1 calc R U . . .
H52B H 1.151200 0.323921 0.942681 0.114 Uiso 1 1 calc R U . . .
H52C H 1.111702 0.351129 0.981202 0.114 Uiso 1 1 calc R U . . .
C53A C 1.10393(17) 0.48121(17) 0.94506(15) 0.0527(8) Uani 1 1 d . . . . .
H53A H 1.146471 0.498208 0.971371 0.079 Uiso 1 1 calc R U . . .
H53B H 1.079461 0.472523 0.970472 0.079 Uiso 1 1 calc R U . . .
H53C H 1.081653 0.515240 0.913419 0.079 Uiso 1 1 calc R U . . .
C54A C 1.15745(17) 0.42931(19) 0.88270(17) 0.0612(9) Uani 1 1 d . . . . .
H54A H 1.198412 0.444830 0.913835 0.092 Uiso 1 1 calc R U . . .
H54B H 1.139812 0.464466 0.850915 0.092 Uiso 1 1 calc R U . . .
H54C H 1.163988 0.387310 0.863500 0.092 Uiso 1 1 calc R U . . .
Li1A Li 1.0327(3) 0.3426(3) 0.8873(3) 0.0528(14) Uani 1 1 d . . . . .
Li2A Li 1.0471(3) 0.4572(3) 0.8322(3) 0.0493(13) Uani 1 1 d . . . . .
N1B N 0.52561(10) 0.28937(10) 0.65467(9) 0.0252(4) Uani 1 1 d . . . . .
C1B C 0.57345(11) 0.30966(12) 0.71004(10) 0.0231(5) Uani 1 1 d . . . . .
C2B C 0.57779(12) 0.36902(12) 0.74556(11) 0.0252(5) Uani 1 1 d . . . . .
C3B C 0.63048(12) 0.37621(12) 0.80076(11) 0.0274(5) Uani 1 1 d . . . . .
H3B H 0.632739 0.415776 0.824743 0.033 Uiso 1 1 calc R U . . .
C4B C 0.68096(12) 0.32913(12) 0.82390(11) 0.0253(5) Uani 1 1 d . . . . .
C5B C 0.67783(11) 0.27260(12) 0.78786(11) 0.0240(5) Uani 1 1 d . . . . .
H5B H 0.711545 0.240243 0.801129 0.029 Uiso 1 1 calc R U . . .
C6B C 0.62535(11) 0.26281(11) 0.73204(11) 0.0235(5) Uani 1 1 d . . . . .
C7B C 0.60915(11) 0.21032(12) 0.68575(10) 0.0240(5) Uani 1 1 d . . . . .
C8B C 0.64227(12) 0.15383(12) 0.67782(11) 0.0249(5) Uani 1 1 d . . . . .
H8B H 0.683102 0.142900 0.708507 0.030 Uiso 1 1 calc R U . . .
C9B C 0.61579(12) 0.11344(12) 0.62519(11) 0.0256(5) Uani 1 1 d . . . . .
C10B C 0.55410(12) 0.13027(12) 0.58274(11) 0.0274(5) Uani 1 1 d . . . . .
H10B H 0.534794 0.101744 0.547632 0.033 Uiso 1 1 calc R U . . .
C11B C 0.51948(12) 0.18610(12) 0.58888(11) 0.0267(5) Uani 1 1 d . . . . .
C12B C 0.54831(11) 0.22875(12) 0.64079(11) 0.0241(5) Uani 1 1 d . . . . .
C13B C 0.53267(11) 0.42809(12) 0.72623(11) 0.0250(5) Uani 1 1 d . . . . .
C14B C 0.48878(13) 0.43994(13) 0.75382(12) 0.0316(6) Uani 1 1 d . . . . .
C15B C 0.45486(13) 0.50152(13) 0.74200(12) 0.0311(6) Uani 1 1 d . . . . .
H15B H 0.419918 0.507071 0.757254 0.037 Uiso 1 1 calc R U . . .
C16B C 0.46188(12) 0.55097(12) 0.70292(12) 0.0280(5) Uani 1 1 d . . . . .
C17B C 0.50365(12) 0.53702(12) 0.67432(12) 0.0296(5) Uani 1 1 d . . . . .
H17B H 0.505222 0.569052 0.641917 0.036 Uiso 1 1 calc R U . . .
C18B C 0.53981(12) 0.47711(12) 0.68586(12) 0.0269(5) Uani 1 1 d . . . . .
C19B C 0.48039(15) 0.38822(15) 0.79790(15) 0.0544(9) Uani 1 1 d D . . . .
H19B H 0.505333 0.346198 0.798380 0.065 Uiso 0.538(4) 1 calc R U P C 1
H19C H 0.522323 0.366947 0.823886 0.065 Uiso 0.462(4) 1 calc R U P C 2
C20B C 0.4138(2) 0.3700(3) 0.7845(3) 0.0578(14) Uani 0.538(4) 1 d D . P C 1
H20D H 0.388303 0.411586 0.778579 0.087 Uiso 0.538(4) 1 calc R U P C 1
H20E H 0.411790 0.343914 0.819123 0.087 Uiso 0.538(4) 1 calc R U P C 1
H20F H 0.396910 0.342475 0.746706 0.087 Uiso 0.538(4) 1 calc R U P C 1
C21B C 0.5115(3) 0.4257(3) 0.8634(2) 0.0548(13) Uani 0.538(4) 1 d D . P C 1
H21D H 0.557315 0.432080 0.874425 0.082 Uiso 0.538(4) 1 calc R U P C 1
H21E H 0.505071 0.397922 0.895090 0.082 Uiso 0.538(4) 1 calc R U P C 1
H21F H 0.491056 0.470160 0.860896 0.082 Uiso 0.538(4) 1 calc R U P C 1
C20" C 0.4321(3) 0.3320(3) 0.7542(3) 0.0578(14) Uani 0.462(4) 1 d D . P C 2
H20G H 0.451790 0.309747 0.728799 0.087 Uiso 0.462(4) 1 calc R U P C 2
H20H H 0.392254 0.354040 0.727286 0.087 Uiso 0.462(4) 1 calc R U P C 2
H20I H 0.422968 0.297843 0.779996 0.087 Uiso 0.462(4) 1 calc R U P C 2
C21" C 0.4454(4) 0.4104(4) 0.8380(3) 0.0548(13) Uani 0.462(4) 1 d D . P C 2
H21G H 0.469481 0.446802 0.865930 0.082 Uiso 0.462(4) 1 calc R U P C 2
H21H H 0.441316 0.371581 0.862328 0.082 Uiso 0.462(4) 1 calc R U P C 2
H21I H 0.402776 0.427112 0.811523 0.082 Uiso 0.462(4) 1 calc R U P C 2
C22B C 0.42668(14) 0.61875(13) 0.69303(14) 0.0368(6) Uani 1 1 d . . . . .
H22B H 0.403392 0.619864 0.721227 0.044 Uiso 1 1 calc R U . . .
C23B C 0.37740(15) 0.62809(17) 0.62694(17) 0.0526(8) Uani 1 1 d . . . . .
H23D H 0.345575 0.591614 0.616934 0.079 Uiso 1 1 calc R U . . .
H23E H 0.398831 0.626446 0.598121 0.079 Uiso 1 1 calc R U . . .
H23F H 0.356187 0.672215 0.623356 0.079 Uiso 1 1 calc R U . . .
C24B C 0.47452(16) 0.67767(14) 0.71128(17) 0.0478(8) Uani 1 1 d . . . . .
H24D H 0.451473 0.720890 0.705860 0.072 Uiso 1 1 calc R U . . .
H24E H 0.498823 0.677211 0.684970 0.072 Uiso 1 1 calc R U . . .
H24F H 0.503892 0.672638 0.754687 0.072 Uiso 1 1 calc R U . . .
C25B C 0.58823(13) 0.46801(13) 0.65685(13) 0.0338(6) Uani 1 1 d . . . . .
H25B H 0.609155 0.422652 0.669798 0.041 Uiso 1 1 calc R U . . .
C26B C 0.55757(16) 0.46971(18) 0.58724(15) 0.0505(8) Uani 1 1 d . . . . .
H26D H 0.524318 0.434694 0.572392 0.076 Uiso 1 1 calc R U . . .
H26E H 0.590001 0.460972 0.570505 0.076 Uiso 1 1 calc R U . . .
H26F H 0.538423 0.514570 0.573505 0.076 Uiso 1 1 calc R U . . .
C27B C 0.63980(17) 0.5228(2) 0.6804(2) 0.0781(13) Uani 1 1 d . . . . .
H27D H 0.671730 0.515176 0.662798 0.117 Uiso 1 1 calc R U . . .
H27E H 0.660463 0.520546 0.725629 0.117 Uiso 1 1 calc R U . . .
H27F H 0.620312 0.567689 0.667828 0.117 Uiso 1 1 calc R U . . .
C28B C 0.73725(12) 0.34409(13) 0.88503(11) 0.0296(5) Uani 1 1 d . . . . .
C29B C 0.71329(15) 0.36594(17) 0.93466(13) 0.0479(8) Uani 1 1 d . . . . .
H29G H 0.688226 0.407848 0.921503 0.072 Uiso 1 1 calc R U . . .
H29H H 0.749875 0.374051 0.973756 0.072 Uiso 1 1 calc R U . . .
H29I H 0.686438 0.329902 0.940463 0.072 Uiso 1 1 calc R U . . .
C30B C 0.77673(18) 0.4014(2) 0.87441(18) 0.0762(13) Uani 1 1 d . . . . .
H30G H 0.748906 0.440178 0.855313 0.114 Uiso 1 1 calc R U . . .
H30H H 0.796901 0.385445 0.846964 0.114 Uiso 1 1 calc R U . . .
H30I H 0.809821 0.415377 0.914128 0.114 Uiso 1 1 calc R U . . .
C31B C 0.77932(14) 0.28204(16) 0.91017(13) 0.0437(7) Uani 1 1 d . . . . .
H31G H 0.812124 0.292509 0.951132 0.066 Uiso 1 1 calc R U . . .
H31H H 0.799861 0.269626 0.882064 0.066 Uiso 1 1 calc R U . . .
H31I H 0.753104 0.243962 0.913545 0.066 Uiso 1 1 calc R U . . .
C32B C 0.65415(12) 0.05789(12) 0.60922(11) 0.0291(5) Uani 1 1 d . . . . .
C33B C 0.61246(17) -0.00120(19) 0.57434(19) 0.0714(12) Uani 1 1 d . . . . .
H33D H 0.590143 -0.020228 0.598794 0.107 Uiso 1 1 calc R U . . .
H33E H 0.639241 -0.036425 0.567216 0.107 Uiso 1 1 calc R U . . .
H33F H 0.581093 0.014940 0.534497 0.107 Uiso 1 1 calc R U . . .
C34B C 0.6857(2) 0.0903(2) 0.5694(2) 0.0830(15) Uani 1 1 d . . . . .
H34D H 0.710329 0.055757 0.558217 0.125 Uiso 1 1 calc R U . . .
H34E H 0.714337 0.126894 0.592678 0.125 Uiso 1 1 calc R U . . .
H34F H 0.652741 0.109046 0.531670 0.125 Uiso 1 1 calc R U . . .
C35B C 0.70730(13) 0.02988(14) 0.66697(13) 0.0374(6) Uani 1 1 d . . . . .
H35D H 0.688749 0.009655 0.694184 0.056 Uiso 1 1 calc R U . . .
H35E H 0.736257 0.066892 0.688808 0.056 Uiso 1 1 calc R U . . .
H35F H 0.731126 -0.004931 0.655099 0.056 Uiso 1 1 calc R U . . .
C36B C 0.45531(12) 0.19941(12) 0.53830(11) 0.0262(5) Uani 1 1 d . . . . .
C37B C 0.39989(12) 0.16719(13) 0.53749(12) 0.0313(6) Uani 1 1 d . . . . .
C38B C 0.34281(12) 0.17603(13) 0.48598(13) 0.0324(6) Uani 1 1 d . . . . .
H38B H 0.305375 0.154090 0.485255 0.039 Uiso 1 1 calc R U . . .
C39B C 0.33871(12) 0.21575(13) 0.43571(12) 0.0300(5) Uani 1 1 d . . . . .
C40B C 0.39363(12) 0.24738(13) 0.43754(12) 0.0301(5) Uani 1 1 d . . . . .
H40B H 0.391474 0.274791 0.403504 0.036 Uiso 1 1 calc R U . . .
C41B C 0.45222(12) 0.24034(12) 0.48786(11) 0.0280(5) Uani 1 1 d . . . . .
C42B C 0.40217(14) 0.12355(15) 0.59179(14) 0.0461(8) Uani 1 1 d D . . . .
H42B H 0.445267 0.133402 0.624678 0.055 Uiso 0.500(5) 1 calc R U P D 1
H42C H 0.445539 0.102943 0.613039 0.055 Uiso 0.500(5) 1 calc R U P D 2
C43B C 0.3564(4) 0.1449(4) 0.6209(4) 0.0646(17) Uani 0.500(5) 1 d D . P D 1
H43D H 0.356596 0.194648 0.624441 0.097 Uiso 0.500(5) 1 calc R U P D 1
H43E H 0.369783 0.124616 0.662168 0.097 Uiso 0.500(5) 1 calc R U P D 1
H43F H 0.313175 0.129414 0.594957 0.097 Uiso 0.500(5) 1 calc R U P D 1
C44B C 0.4038(4) 0.0482(2) 0.5813(3) 0.0590(13) Uani 0.500(5) 1 d D . P D 1
H44D H 0.438066 0.037797 0.567460 0.089 Uiso 0.500(5) 1 calc R U P D 1
H44E H 0.362723 0.033676 0.549643 0.089 Uiso 0.500(5) 1 calc R U P D 1
H44F H 0.411527 0.023949 0.620052 0.089 Uiso 0.500(5) 1 calc R U P D 1
C43" C 0.3860(4) 0.1680(4) 0.6367(4) 0.0646(17) Uani 0.500(5) 1 d D . P D 2
H43G H 0.419101 0.202864 0.654091 0.097 Uiso 0.500(5) 1 calc R U P D 2
H43H H 0.384064 0.139727 0.670255 0.097 Uiso 0.500(5) 1 calc R U P D 2
H43I H 0.344595 0.190005 0.614769 0.097 Uiso 0.500(5) 1 calc R U P D 2
C44" C 0.3497(3) 0.0664(3) 0.5707(3) 0.0590(13) Uani 0.500(5) 1 d D . P D 2
H44G H 0.354237 0.039407 0.537587 0.089 Uiso 0.500(5) 1 calc R U P D 2
H44H H 0.307265 0.087371 0.555331 0.089 Uiso 0.500(5) 1 calc R U P D 2
H44I H 0.354974 0.036812 0.605867 0.089 Uiso 0.500(5) 1 calc R U P D 2
C45B C 0.27521(12) 0.22363(14) 0.38026(13) 0.0360(6) Uani 1 1 d . . . . .
H45B H 0.240111 0.215927 0.394951 0.043 Uiso 1 1 calc R U . . .
C46B C 0.26962(16) 0.16947(18) 0.33223(16) 0.0592(10) Uani 1 1 d . . . . .
H46D H 0.271838 0.124257 0.350543 0.089 Uiso 1 1 calc R U . . .
H46E H 0.304709 0.174690 0.318422 0.089 Uiso 1 1 calc R U . . .
H46F H 0.228716 0.174569 0.296768 0.089 Uiso 1 1 calc R U . . .
C47B C 0.26570(15) 0.29392(17) 0.35056(16) 0.0529(8) Uani 1 1 d . . . . .
H47D H 0.222276 0.297489 0.318666 0.079 Uiso 1 1 calc R U . . .
H47E H 0.296667 0.300691 0.331676 0.079 Uiso 1 1 calc R U . . .
H47F H 0.272054 0.328785 0.382243 0.079 Uiso 1 1 calc R U . . .
C48B C 0.51161(12) 0.27445(13) 0.48752(12) 0.0307(6) Uani 1 1 d . . . . .
H48C H 0.542899 0.278486 0.531438 0.037 Uiso 1 1 calc R U . . .
C49B C 0.54280(13) 0.23197(15) 0.45274(14) 0.0398(7) Uani 1 1 d . . . . .
H49G H 0.553189 0.186731 0.471615 0.060 Uiso 1 1 calc R U . . .
H49H H 0.582027 0.254459 0.454923 0.060 Uiso 1 1 calc R U . . .
H49I H 0.513224 0.227449 0.409348 0.060 Uiso 1 1 calc R U . . .
C50B C 0.49836(14) 0.34586(14) 0.46023(14) 0.0385(6) Uani 1 1 d . . . . .
H50G H 0.474428 0.371625 0.479699 0.058 Uiso 1 1 calc R U . . .
H50H H 0.473209 0.342984 0.415552 0.058 Uiso 1 1 calc R U . . .
H50I H 0.538910 0.368938 0.467893 0.058 Uiso 1 1 calc R U . . .
C51B C 0.36342(13) 0.39462(14) 0.57086(13) 0.0365(6) Uani 1 1 d . . . . .
C52B C 0.33069(17) 0.3286(2) 0.5493(2) 0.0823(14) Uani 1 1 d . . . . .
H52D H 0.287707 0.336682 0.517824 0.123 Uiso 1 1 calc R U . . .
H52E H 0.327612 0.304211 0.584394 0.123 Uiso 1 1 calc R U . . .
H52F H 0.355133 0.301148 0.531503 0.123 Uiso 1 1 calc R U . . .
C53B C 0.32076(17) 0.4323(2) 0.5975(2) 0.0765(13) Uani 1 1 d . . . . .
H53D H 0.277089 0.434976 0.565935 0.115 Uiso 1 1 calc R U . . .
H53E H 0.337391 0.478354 0.609882 0.115 Uiso 1 1 calc R U . . .
H53F H 0.320624 0.407567 0.633617 0.115 Uiso 1 1 calc R U . . .
C54B C 0.3618(2) 0.4357(3) 0.5165(2) 0.0949(15) Uani 1 1 d . U . . .
H54D H 0.383559 0.410636 0.494478 0.142 Uiso 1 1 calc R U . . .
H54E H 0.383393 0.479274 0.531030 0.142 Uiso 1 1 calc R U . . .
H54F H 0.317286 0.443954 0.488498 0.142 Uiso 1 1 calc R U . . .
Li1B Li 0.4422(2) 0.3224(2) 0.6003(2) 0.0412(11) Uani 1 1 d . . . . .
Li2B Li 0.4304(2) 0.4472(3) 0.6443(2) 0.0436(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'
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
C1A N1A C12A 103.75(17) . . ?
C1A N1A Li1A 136.3(2) . . ?
C12A N1A Li1A 119.9(2) . . ?
N1A C1A C2A 129.3(2) . . ?
N1A C1A C6A 112.84(18) . . ?
C2A C1A C6A 117.8(2) . . ?
C3A C2A C1A 118.3(2) . . ?
C3A C2A C13A 116.18(19) . . ?
C1A C2A C13A 125.5(2) . . ?
C2A C3A C4A 124.5(2) . . ?
C2A C3A H3A 117.8 . . ?
C4A C3A H3A 117.8 . . ?
C5A C4A C3A 117.0(2) . . ?
C5A C4A C28A 121.98(19) . . ?
C3A C4A C28A 120.93(19) . . ?
C4A C5A C6A 120.3(2) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 122.1(2) . . ?
C5A C6A C7A 132.6(2) . . ?
C1A C6A C7A 105.30(19) . . ?
C8A C7A C12A 121.8(2) . . ?
C8A C7A C6A 133.0(2) . . ?
C12A C7A C6A 105.14(18) . . ?
C9A C8A C7A 120.0(2) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 117.8(2) . . ?
C8A C9A C32A 123.7(2) . . ?
C10A C9A C32A 118.5(2) . . ?
C11A C10A C9A 124.1(2) . . ?
C11A C10A H10A 118.0 . . ?
C9A C10A H10A 118.0 . . ?
C10A C11A C12A 118.0(2) . . ?
C10A C11A C36A 117.19(19) . . ?
C12A C11A C36A 124.8(2) . . ?
N1A C12A C11A 128.7(2) . . ?
N1A C12A C7A 112.97(19) . . ?
C11A C12A C7A 118.3(2) . . ?
C14A C13A C18A 119.9(2) . . ?
C14A C13A C2A 120.5(2) . . ?
C18A C13A C2A 119.0(2) . . ?
C14A C13A Li2A 73.04(19) . . ?
C18A C13A Li2A 71.96(19) . . ?
C2A C13A Li2A 134.7(2) . . ?
C15A C14A C13A 119.1(2) . . ?
C15A C14A C19A 119.2(2) . . ?
C13A C14A C19A 121.7(2) . . ?
C15A C14A Li2A 72.63(19) . . ?
C13A C14A Li2A 73.00(19) . . ?
C19A C14A Li2A 127.2(2) . . ?
C14A C15A C16A 122.1(2) . . ?
C14A C15A Li2A 73.58(19) . . ?
C16A C15A Li2A 74.27(19) . . ?
C14A C15A H15A 118.7 . . ?
C16A C15A H15A 118.7 . . ?
Li2A C15A H15A 118.7 . . ?
C17A C16A C15A 117.6(2) . . ?
C17A C16A C22A 122.4(2) . . ?
C15A C16A C22A 120.1(2) . . ?
C17A C16A Li2A 71.02(19) . . ?
C15A C16A Li2A 72.02(19) . . ?
C22A C16A Li2A 127.9(2) . . ?
C16A C17A C18A 122.4(2) . . ?
C16A C17A Li2A 75.34(19) . . ?
C18A C17A Li2A 73.38(18) . . ?
C16A C17A H17A 118.7 . . ?
C18A C17A H17A 118.7 . . ?
Li2A C17A H17A 118.7 . . ?
C17A C18A C13A 118.9(2) . . ?
C17A C18A C25A 119.9(2) . . ?
C13A C18A C25A 121.1(2) . . ?
C17A C18A Li2A 72.37(18) . . ?
C13A C18A Li2A 73.89(19) . . ?
C25A C18A Li2A 128.5(2) . . ?
C21A C19A C14A 112.0(2) . . ?
C21A C19A C20A 112.0(3) . . ?
C14A C19A C20A 110.3(2) . . ?
C21A C19A H19A 107.4 . . ?
C14A C19A H19A 107.4 . . ?
C20A C19A H19A 107.4 . . ?
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 . . ?
C24A C22A C16A 113.4(2) . . ?
C24A C22A C23A 110.4(2) . . ?
C16A C22A C23A 110.9(2) . . ?
C24A C22A H22A 107.3 . . ?
C16A C22A H22A 107.3 . . ?
C23A C22A H22A 107.3 . . ?
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 . . ?
C18A C25A C27A 113.2(2) . . ?
C18A C25A C26A 109.7(2) . . ?
C27A C25A C26A 110.7(2) . . ?
C18A C25A H25A 107.7 . . ?
C27A C25A H25A 107.7 . . ?
C26A C25A H25A 107.7 . . ?
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 . . ?
C31' C28A C30' 110.8(7) . . ?
C30A C28A C29A 109.6(2) . . ?
C30A C28A C4A 108.76(19) . . ?
C31' C28A C4A 104.1(11) . . ?
C30' C28A C4A 115.4(11) . . ?
C29A C28A C4A 111.18(19) . . ?
C31' C28A C29' 109.5(7) . . ?
C30' C28A C29' 109.5(7) . . ?
C4A C28A C29' 107.3(11) . . ?
C30A C28A C31A 107.8(2) . . ?
C29A C28A C31A 107.1(2) . . ?
C4A C28A C31A 112.30(19) . . ?
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 . . ?
C28A C29' H29D 109.5 . . ?
C28A C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28A C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28A C30' H30D 109.5 . . ?
C28A C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28A C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28A C31' H31D 109.5 . . ?
C28A C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28A C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33A C32A C35A 108.6(2) . . ?
C33A C32A C34A 107.8(2) . . ?
C35A C32A C34A 109.1(2) . . ?
C33A C32A C9A 111.57(19) . . ?
C35A C32A C9A 109.47(19) . . ?
C34A C32A C9A 110.2(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 120.1(2) . . ?
C41A C36A C11A 119.6(2) . . ?
C37A C36A C11A 119.9(2) . . ?
C38A C37A C36A 118.9(2) . . ?
C38A C37A C42A 119.4(2) . . ?
C36A C37A C42A 121.6(2) . . ?
C39A C38A C37A 122.2(3) . . ?
C39A C38A H38A 118.9 . . ?
C37A C38A H38A 118.9 . . ?
C38A C39A C40A 118.2(2) . . ?
C38A C39A C45A 118.2(3) . . ?
C40A C39A C45A 123.6(3) . . ?
C39A C40A C41A 122.0(2) . . ?
C39A C40A H40A 119.0 . . ?
C41A C40A H40A 119.0 . . ?
C40A C41A C36A 118.7(2) . . ?
C40A C41A C48A 120.7(2) . . ?
C36A C41A C48A 120.5(2) . . ?
C37A C42A C43A 111.2(2) . . ?
C37A C42A C44A 112.4(2) . . ?
C43A C42A C44A 110.7(3) . . ?
C37A C42A H42A 107.4 . . ?
C43A C42A H42A 107.4 . . ?
C44A C42A H42A 107.4 . . ?
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 . . ?
C47A C45A C46A 113.5(3) . . ?
C47A C45A C39A 114.9(3) . . ?
C46A C45A C39A 110.1(2) . . ?
C47A C45A H45A 105.9 . . ?
C46A C45A H45A 105.9 . . ?
C39A C45A H45A 105.9 . . ?
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 113.1(2) . . ?
C41A C48A C50' 123.5(9) . . ?
C49A C48A C50A 109.2(2) . . ?
C41A C48A C50A 109.2(2) . . ?
C41A C48A C49' 110.7(8) . . ?
C50' C48A C49' 106.5(7) . . ?
C49A C48A H48A 108.4 . . ?
C41A C48A H48A 108.4 . . ?
C50A C48A H48A 108.4 . . ?
C41A C48A H48B 104.9 . . ?
C50' C48A H48B 104.9 . . ?
C49' C48A H48B 104.9 . . ?
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 . . ?
C48A C49' H49D 109.5 . . ?
C48A C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C48A C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C48A C50' H50D 109.5 . . ?
C48A C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C48A C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52A C51A C53A 108.9(3) . . ?
C52A C51A C54A 106.0(3) . . ?
C53A C51A C54A 107.5(3) . . ?
C52A C51A Li2A 158.8(3) . . ?
C53A C51A Li2A 87.0(2) . . ?
C54A C51A Li2A 81.3(3) . . ?
C52A C51A Li1A 81.4(3) . . ?
C53A C51A Li1A 118.5(3) . . ?
C54A C51A Li1A 128.2(3) . . ?
Li2A C51A Li1A 78.6(2) . . ?
C51A C52A Li1A 62.0(2) . . ?
C51A C52A H52A 109.5 . . ?
Li1A C52A H52A 166.6 . . ?
C51A C52A H52B 109.5 . . ?
Li1A C52A H52B 83.6 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
Li1A C52A H52C 66.9 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A Li2A 55.6(2) . . ?
C51A C53A H53A 109.5 . . ?
Li2A C53A H53A 134.7 . . ?
C51A C53A H53B 109.5 . . ?
Li2A C53A H53B 115.8 . . ?
H53A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
Li2A C53A H53C 54.9 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C54A Li2A 58.9(2) . . ?
C51A C54A H54A 109.5 . . ?
Li2A C54A H54A 143.8 . . ?
C51A C54A H54B 109.5 . . ?
Li2A C54A H54B 54.8 . . ?
H54A C54A H54B 109.5 . . ?
C51A C54A H54C 109.5 . . ?
Li2A C54A H54C 106.7 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N1A Li1A C51A 155.7(4) . . ?
N1A Li1A C52A 167.2(3) . . ?
C51A Li1A C52A 36.64(14) . . ?
N1A Li1A Li2A 106.8(3) . . ?
C51A Li1A Li2A 48.92(18) . . ?
C52A Li1A Li2A 85.4(2) . . ?
C51A Li2A C17A 145.9(3) . . ?
C51A Li2A C54A 39.86(16) . . ?
C17A Li2A C54A 144.1(3) . . ?
C51A Li2A C18A 140.5(3) . . ?
C17A Li2A C18A 34.24(11) . . ?
C54A Li2A C18A 178.3(3) . . ?
C51A Li2A C15A 147.8(3) . . ?
C17A Li2A C15A 60.00(15) . . ?
C54A Li2A C15A 108.5(2) . . ?
C18A Li2A C15A 71.31(17) . . ?
C51A Li2A C13A 139.3(3) . . ?
C17A Li2A C13A 60.77(15) . . ?
C54A Li2A C13A 147.3(3) . . ?
C18A Li2A C13A 34.15(11) . . ?
C15A Li2A C13A 60.38(15) . . ?
C51A Li2A C14A 142.3(3) . . ?
C17A Li2A C14A 71.27(17) . . ?
C54A Li2A C14A 119.8(3) . . ?
C18A Li2A C14A 61.08(15) . . ?
C15A Li2A C14A 33.79(11) . . ?
C13A Li2A C14A 33.96(11) . . ?
C51A Li2A C16A 149.1(3) . . ?
C17A Li2A C16A 33.65(11) . . ?
C54A Li2A C16A 117.8(2) . . ?
C18A Li2A C16A 61.07(15) . . ?
C15A Li2A C16A 33.71(11) . . ?
C13A Li2A C16A 71.52(16) . . ?
C14A Li2A C16A 60.80(15) . . ?
C51A Li2A C53A 37.38(14) . . ?
C17A Li2A C53A 108.9(2) . . ?
C54A Li2A C53A 60.76(18) . . ?
C18A Li2A C53A 118.4(3) . . ?
C15A Li2A C53A 147.2(3) . . ?
C13A Li2A C53A 145.1(3) . . ?
C14A Li2A C53A 178.9(3) . . ?
C16A Li2A C53A 119.9(2) . . ?
C51A Li2A Li1A 52.46(18) . . ?
C17A Li2A Li1A 130.4(3) . . ?
C54A Li2A Li1A 82.7(2) . . ?
C18A Li2A Li1A 98.7(2) . . ?
C15A Li2A Li1A 136.0(3) . . ?
C13A Li2A Li1A 86.9(2) . . ?
C14A Li2A Li1A 103.2(2) . . ?
C16A Li2A Li1A 158.1(3) . . ?
C53A Li2A Li1A 75.8(2) . . ?
C1B N1B C12B 103.89(18) . . ?
C1B N1B Li1B 136.6(2) . . ?
C12B N1B Li1B 119.5(2) . . ?
N1B C1B C2B 129.6(2) . . ?
N1B C1B C6B 112.8(2) . . ?
C2B C1B C6B 117.6(2) . . ?
C3B C2B C1B 118.1(2) . . ?
C3B C2B C13B 116.3(2) . . ?
C1B C2B C13B 125.5(2) . . ?
C2B C3B C4B 124.7(2) . . ?
C2B C3B H3B 117.6 . . ?
C4B C3B H3B 117.6 . . ?
C5B C4B C3B 117.1(2) . . ?
C5B C4B C28B 123.5(2) . . ?
C3B C4B C28B 119.4(2) . . ?
C4B C5B C6B 120.3(2) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C5B C6B C1B 122.1(2) . . ?
C5B C6B C7B 132.8(2) . . ?
C1B C6B C7B 105.1(2) . . ?
C8B C7B C12B 121.6(2) . . ?
C8B C7B C6B 132.9(2) . . ?
C12B C7B C6B 105.3(2) . . ?
C9B C8B C7B 120.4(2) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C8B C9B C10B 117.3(2) . . ?
C8B C9B C32B 122.3(2) . . ?
C10B C9B C32B 120.0(2) . . ?
C11B C10B C9B 124.1(2) . . ?
C11B C10B H10B 117.9 . . ?
C9B C10B H10B 117.9 . . ?
C10B C11B C12B 118.0(2) . . ?
C10B C11B C36B 118.1(2) . . ?
C12B C11B C36B 123.9(2) . . ?
N1B C12B C11B 128.6(2) . . ?
N1B C12B C7B 112.9(2) . . ?
C11B C12B C7B 118.5(2) . . ?
C18B C13B C14B 119.3(2) . . ?
C18B C13B C2B 119.2(2) . . ?
C14B C13B C2B 121.0(2) . . ?
C18B C13B Li2B 71.61(19) . . ?
C14B C13B Li2B 72.71(19) . . ?
C2B C13B Li2B 134.4(2) . . ?
C15B C14B C13B 119.1(2) . . ?
C15B C14B C19B 120.3(2) . . ?
C13B C14B C19B 120.5(2) . . ?
C15B C14B Li2B 72.92(19) . . ?
C13B C14B Li2B 73.02(19) . . ?
C19B C14B Li2B 127.6(2) . . ?
C16B C15B C14B 122.4(2) . . ?
C16B C15B Li2B 73.75(19) . . ?
C14B C15B Li2B 72.94(19) . . ?
C16B C15B H15B 118.5 . . ?
C14B C15B H15B 118.5 . . ?
Li2B C15B H15B 118.5 . . ?
C15B C16B C17B 117.5(2) . . ?
C15B C16B C22B 121.4(2) . . ?
C17B C16B C22B 121.1(2) . . ?
C15B C16B Li2B 72.57(19) . . ?
C17B C16B Li2B 70.27(19) . . ?
C22B C16B Li2B 129.3(2) . . ?
C16B C17B C18B 122.3(2) . . ?
C16B C17B Li2B 75.62(19) . . ?
C18B C17B Li2B 73.70(19) . . ?
C16B C17B H17B 118.8 . . ?
C18B C17B H17B 118.8 . . ?
Li2B C17B H17B 118.8 . . ?
C17B C18B C13B 119.4(2) . . ?
C17B C18B C25B 119.2(2) . . ?
C13B C18B C25B 121.4(2) . . ?
C17B C18B Li2B 71.64(19) . . ?
C13B C18B Li2B 74.02(19) . . ?
C25B C18B Li2B 128.3(2) . . ?
C20B C19B C14B 114.5(3) . . ?
C14B C19B C21" 118.1(3) . . ?
C20B C19B C21B 110.3(4) . . ?
C14B C19B C21B 102.9(3) . . ?
C14B C19B C20" 105.2(3) . . ?
C21" C19B C20" 101.5(4) . . ?
C20B C19B H19B 109.7 . . ?
C14B C19B H19B 109.7 . . ?
C21B C19B H19B 109.7 . . ?
C14B C19B H19C 110.5 . . ?
C21" C19B H19C 110.5 . . ?
C20" C19B H19C 110.5 . . ?
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 . . ?
C19B C20" H20G 109.5 . . ?
C19B C20" H20H 109.5 . . ?
H20G C20" H20H 109.5 . . ?
C19B C20" H20I 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
C19B C21" H21G 109.5 . . ?
C19B C21" H21H 109.5 . . ?
H21G C21" H21H 109.5 . . ?
C19B C21" H21I 109.5 . . ?
H21G C21" H21I 109.5 . . ?
H21H C21" H21I 109.5 . . ?
C16B C22B C23B 113.0(2) . . ?
C16B C22B C24B 110.2(2) . . ?
C23B C22B C24B 110.5(3) . . ?
C16B C22B H22B 107.6 . . ?
C23B C22B H22B 107.6 . . ?
C24B C22B H22B 107.6 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C18B 112.2(2) . . ?
C26B C25B C27B 109.8(3) . . ?
C18B C25B C27B 110.2(2) . . ?
C26B C25B H25B 108.2 . . ?
C18B C25B H25B 108.2 . . ?
C27B C25B H25B 108.2 . . ?
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 C30B 109.5(3) . . ?
C31B C28B C4B 112.2(2) . . ?
C30B C28B C4B 108.6(2) . . ?
C31B C28B C29B 106.8(2) . . ?
C30B C28B C29B 109.2(3) . . ?
C4B C28B C29B 110.6(2) . . ?
C28B C29B H29G 109.5 . . ?
C28B C29B H29H 109.5 . . ?
H29G C29B H29H 109.5 . . ?
C28B C29B H29I 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C28B C30B H30G 109.5 . . ?
C28B C30B H30H 109.5 . . ?
H30G C30B H30H 109.5 . . ?
C28B C30B H30I 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C28B C31B H31G 109.5 . . ?
C28B C31B H31H 109.5 . . ?
H31G C31B H31H 109.5 . . ?
C28B C31B H31I 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
C33B C32B C35B 108.3(2) . . ?
C33B C32B C34B 109.4(3) . . ?
C35B C32B C34B 107.3(3) . . ?
C33B C32B C9B 112.4(2) . . ?
C35B C32B C9B 111.6(2) . . ?
C34B C32B C9B 107.8(2) . . ?
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 . . ?
C37B C36B C41B 119.9(2) . . ?
C37B C36B C11B 121.4(2) . . ?
C41B C36B C11B 118.4(2) . . ?
C38B C37B C36B 118.7(2) . . ?
C38B C37B C42B 120.7(2) . . ?
C36B C37B C42B 120.6(2) . . ?
C39B C38B C37B 122.4(2) . . ?
C39B C38B H38B 118.8 . . ?
C37B C38B H38B 118.8 . . ?
C40B C39B C38B 118.1(2) . . ?
C40B C39B C45B 121.5(2) . . ?
C38B C39B C45B 120.5(2) . . ?
C39B C40B C41B 122.1(2) . . ?
C39B C40B H40B 118.9 . . ?
C41B C40B H40B 118.9 . . ?
C40B C41B C36B 118.8(2) . . ?
C40B C41B C48B 120.6(2) . . ?
C36B C41B C48B 120.6(2) . . ?
C44B C42B C43B 114.4(4) . . ?
C44B C42B C37B 114.4(3) . . ?
C43B C42B C37B 114.9(4) . . ?
C37B C42B C43" 108.7(4) . . ?
C37B C42B C44" 111.6(3) . . ?
C43" C42B C44" 105.5(4) . . ?
C44B C42B H42B 103.7 . . ?
C43B C42B H42B 103.7 . . ?
C37B C42B H42B 103.7 . . ?
C37B C42B H42C 110.3 . . ?
C43" C42B H42C 110.3 . . ?
C44" C42B H42C 110.3 . . ?
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 . . ?
C42B C43" H43G 109.5 . . ?
C42B C43" H43H 109.5 . . ?
H43G C43" H43H 109.5 . . ?
C42B C43" H43I 109.5 . . ?
H43G C43" H43I 109.5 . . ?
H43H C43" H43I 109.5 . . ?
C42B C44" H44G 109.5 . . ?
C42B C44" H44H 109.5 . . ?
H44G C44" H44H 109.5 . . ?
C42B C44" H44I 109.5 . . ?
H44G C44" H44I 109.5 . . ?
H44H C44" H44I 109.5 . . ?
C46B C45B C47B 109.8(3) . . ?
C46B C45B C39B 109.7(2) . . ?
C47B C45B C39B 113.5(2) . . ?
C46B C45B H45B 107.9 . . ?
C47B C45B H45B 107.9 . . ?
C39B C45B H45B 107.9 . . ?
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 112.4(2) . . ?
C41B C48B C49B 111.6(2) . . ?
C50B C48B C49B 109.6(2) . . ?
C41B C48B H48C 107.7 . . ?
C50B C48B H48C 107.7 . . ?
C49B C48B H48C 107.7 . . ?
C48B C49B H49G 109.5 . . ?
C48B C49B H49H 109.5 . . ?
H49G C49B H49H 109.5 . . ?
C48B C49B H49I 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C48B C50B H50G 109.5 . . ?
C48B C50B H50H 109.5 . . ?
H50G C50B H50H 109.5 . . ?
C48B C50B H50I 109.5 . . ?
H50G C50B H50I 109.5 . . ?
H50H C50B H50I 109.5 . . ?
C52B C51B C54B 109.9(4) . . ?
C52B C51B C53B 104.3(3) . . ?
C54B C51B C53B 106.3(3) . . ?
C52B C51B Li2B 145.7(3) . . ?
C54B C51B Li2B 101.8(3) . . ?
C53B C51B Li2B 78.2(2) . . ?
C52B C51B Li1B 77.2(2) . . ?
C54B C51B Li1B 111.2(3) . . ?
C53B C51B Li1B 139.4(3) . . ?
Li2B C51B Li1B 79.5(2) . . ?
C51B C52B Li1B 64.8(2) . . ?
C51B C52B H52D 109.5 . . ?
Li1B C52B H52D 162.2 . . ?
C51B C52B H52E 109.5 . . ?
Li1B C52B H52E 88.2 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
Li1B C52B H52F 60.4 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B Li2B 61.2(2) . . ?
C51B C53B H53D 109.5 . . ?
Li2B C53B H53D 159.2 . . ?
C51B C53B H53E 109.5 . . ?
Li2B C53B H53E 61.6 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
Li2B C53B H53F 91.3 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N1B Li1B C51B 154.1(3) . . ?
N1B Li1B C52B 159.6(3) . . ?
C51B Li1B C52B 38.07(14) . . ?
N1B Li1B Li2B 105.6(2) . . ?
C51B Li1B Li2B 48.63(16) . . ?
C52B Li1B Li2B 84.2(2) . . ?
C51B Li2B C53B 40.54(15) . . ?
C51B Li2B C17B 146.1(3) . . ?
C53B Li2B C17B 138.3(3) . . ?
C51B Li2B C18B 141.0(3) . . ?
C53B Li2B C18B 172.3(3) . . ?
C17B Li2B C18B 34.66(11) . . ?
C51B Li2B C15B 147.0(3) . . ?
C53B Li2B C15B 108.2(2) . . ?
C17B Li2B C15B 60.38(15) . . ?
C18B Li2B C15B 71.63(17) . . ?
C51B Li2B C14B 141.3(3) . . ?
C53B Li2B C14B 122.8(3) . . ?
C17B Li2B C14B 72.14(17) . . ?
C18B Li2B C14B 61.50(15) . . ?
C15B Li2B C14B 34.14(11) . . ?
C51B Li2B C13B 138.9(2) . . ?
C53B Li2B C13B 152.4(3) . . ?
C17B Li2B C13B 61.59(15) . . ?
C18B Li2B C13B 34.37(11) . . ?
C15B Li2B C13B 60.91(15) . . ?
C14B Li2B C13B 34.27(11) . . ?
C51B Li2B C16B 148.7(3) . . ?
C53B Li2B C16B 113.7(2) . . ?
C17B Li2B C16B 34.11(11) . . ?
C18B Li2B C16B 61.70(15) . . ?
C15B Li2B C16B 33.68(11) . . ?
C14B Li2B C16B 61.36(15) . . ?
C13B Li2B C16B 72.38(16) . . ?
C51B Li2B Li1B 51.90(17) . . ?
C53B Li2B Li1B 87.4(2) . . ?
C17B Li2B Li1B 129.1(2) . . ?
C18B Li2B Li1B 97.8(2) . . ?
C15B Li2B Li1B 138.5(2) . . ?
C14B Li2B Li1B 105.1(2) . . ?
C13B Li2B Li1B 87.36(19) . . ?
C16B Li2B Li1B 158.7(2) . . ?
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
N1A C1A 1.385(3) . ?
N1A C12A 1.389(3) . ?
N1A Li1A 1.948(5) . ?
C1A C2A 1.412(3) . ?
C1A C6A 1.424(3) . ?
C2A C3A 1.387(3) . ?
C2A C13A 1.499(3) . ?
C3A C4A 1.408(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(3) . ?
C4A C28A 1.528(3) . ?
C5A C6A 1.399(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.435(3) . ?
C7A C8A 1.401(3) . ?
C7A C12A 1.420(3) . ?
C8A C9A 1.384(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.407(3) . ?
C9A C32A 1.538(3) . ?
C10A C11A 1.387(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.413(3) . ?
C11A C36A 1.500(3) . ?
C13A C14A 1.409(3) . ?
C13A C18A 1.410(3) . ?
C13A Li2A 2.413(6) . ?
C14A C15A 1.399(3) . ?
C14A C19A 1.524(3) . ?
C14A Li2A 2.413(6) . ?
C15A C16A 1.401(3) . ?
C15A Li2A 2.401(6) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.392(3) . ?
C16A C22A 1.522(3) . ?
C16A Li2A 2.430(6) . ?
C17A C18A 1.402(3) . ?
C17A Li2A 2.375(6) . ?
C17A H17A 1.0000 . ?
C18A C25A 1.519(3) . ?
C18A Li2A 2.388(6) . ?
C19A C21A 1.514(4) . ?
C19A C20A 1.525(4) . ?
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 C24A 1.519(3) . ?
C22A C23A 1.524(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 . ?
C25A C27A 1.521(3) . ?
C25A C26A 1.531(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 C30A 1.525(3) . ?
C28A C31' 1.525(5) . ?
C28A C30' 1.526(5) . ?
C28A C29A 1.528(3) . ?
C28A C29' 1.532(5) . ?
C28A C31A 1.541(3) . ?
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 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32A C33A 1.523(4) . ?
C32A C35A 1.530(3) . ?
C32A C34A 1.534(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 1.403(3) . ?
C36A C37A 1.413(4) . ?
C37A C38A 1.398(3) . ?
C37A C42A 1.519(4) . ?
C38A C39A 1.380(4) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.396(4) . ?
C39A C45A 1.529(4) . ?
C40A C41A 1.403(4) . ?
C40A H40A 0.9500 . ?
C41A C48A 1.517(4) . ?
C42A C43A 1.525(4) . ?
C42A C44A 1.528(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 C47A 1.469(5) . ?
C45A C46A 1.512(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 1.514(3) . ?
C48A C50' 1.536(5) . ?
C48A C50A 1.540(3) . ?
C48A C49' 1.548(5) . ?
C48A H48A 1.0000 . ?
C48A H48B 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 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51A C52A 1.467(5) . ?
C51A C53A 1.517(4) . ?
C51A C54A 1.544(5) . ?
C51A Li2A 2.063(6) . ?
C51A Li1A 2.170(6) . ?
C52A Li1A 2.431(7) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A Li2A 2.496(6) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A Li2A 2.381(6) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
Li1A Li2A 2.683(8) . ?
N1B C1B 1.386(3) . ?
N1B C12B 1.388(3) . ?
N1B Li1B 1.937(5) . ?
C1B C2B 1.416(3) . ?
C1B C6B 1.425(3) . ?
C2B C3B 1.384(4) . ?
C2B C13B 1.497(3) . ?
C3B C4B 1.407(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(3) . ?
C4B C28B 1.530(3) . ?
C5B C6B 1.397(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.438(3) . ?
C7B C8B 1.395(3) . ?
C7B C12B 1.419(3) . ?
C8B C9B 1.392(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.405(3) . ?
C9B C32B 1.535(3) . ?
C10B C11B 1.392(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.411(3) . ?
C11B C36B 1.499(3) . ?
C13B C18B 1.406(3) . ?
C13B C14B 1.410(3) . ?
C13B Li2B 2.395(6) . ?
C14B C15B 1.403(3) . ?
C14B C19B 1.517(4) . ?
C14B Li2B 2.391(6) . ?
C15B C16B 1.390(4) . ?
C15B Li2B 2.391(6) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.393(3) . ?
C16B C22B 1.524(3) . ?
C16B Li2B 2.406(6) . ?
C17B C18B 1.401(3) . ?
C17B Li2B 2.338(6) . ?
C17B H17B 1.0000 . ?
C18B C25B 1.520(3) . ?
C18B Li2B 2.364(6) . ?
C19B C20B 1.466(4) . ?
C19B C21" 1.519(4) . ?
C19B C21B 1.599(4) . ?
C19B C20" 1.611(5) . ?
C19B H19B 1.0000 . ?
C19B H19C 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 . ?
C20" H20G 0.9800 . ?
C20" H20H 0.9800 . ?
C20" H20I 0.9800 . ?
C21" H21G 0.9800 . ?
C21" H21H 0.9800 . ?
C21" H21I 0.9800 . ?
C22B C23B 1.527(4) . ?
C22B C24B 1.531(4) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.506(4) . ?
C25B C27B 1.527(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 1.519(4) . ?
C28B C30B 1.522(4) . ?
C28B C29B 1.533(4) . ?
C29B H29G 0.9800 . ?
C29B H29H 0.9800 . ?
C29B H29I 0.9800 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
C31B H31G 0.9800 . ?
C31B H31H 0.9800 . ?
C31B H31I 0.9800 . ?
C32B C33B 1.519(4) . ?
C32B C35B 1.522(4) . ?
C32B C34B 1.528(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 . ?
C36B C37B 1.406(4) . ?
C36B C41B 1.412(3) . ?
C37B C38B 1.394(4) . ?
C37B C42B 1.522(4) . ?
C38B C39B 1.389(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.383(4) . ?
C39B C45B 1.526(4) . ?
C40B C41B 1.398(3) . ?
C40B H40B 0.9500 . ?
C41B C48B 1.513(3) . ?
C42B C44B 1.504(4) . ?
C42B C43B 1.516(4) . ?
C42B C43" 1.524(5) . ?
C42B C44" 1.570(4) . ?
C42B H42B 1.0000 . ?
C42B H42C 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 . ?
C43" H43G 0.9800 . ?
C43" H43H 0.9800 . ?
C43" H43I 0.9800 . ?
C44" H44G 0.9800 . ?
C44" H44H 0.9800 . ?
C44" H44I 0.9800 . ?
C45B C46B 1.520(4) . ?
C45B C47B 1.524(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 1.527(4) . ?
C48B H48C 1.0000 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B H50G 0.9800 . ?
C50B H50H 0.9800 . ?
C50B H50I 0.9800 . ?
C51B C52B 1.483(4) . ?
C51B C54B 1.500(5) . ?
C51B C53B 1.538(4) . ?
C51B Li2B 2.074(6) . ?
C51B Li1B 2.175(5) . ?
C52B Li1B 2.345(6) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B Li2B 2.317(6) . ?
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 2.718(7) . ?
