#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012883.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_7012883
loop_
_publ_author_name
'Giesbrecht, Garth R.'
'Gordon, John C.'
'Clark, David L.'
'Scott, Brian L.'
_publ_section_title
;
 Synthesis, structure and solution dynamics of lithium salts of
 superbulky cyclopentadienyl ligands
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2658
_journal_paper_doi               10.1039/b302258g
_journal_year                    2003
_chemical_formula_sum            'C110 H138 Li3 N4 O4'
_chemical_formula_weight         1594.12
_chemical_name_common
;
((lithium)bis(penta(3,5-
dimethylphenyl)cyclopentadienide)(lithium)
bis(tetramethylethylenediamine))
;
_chemical_name_systematic
; 
[(lithium)bis(penta(3,5-dimethylphenyl)cyclopentadienide][lithium)
bis(tetramethylethylenediamine)] 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.140(6)
_cell_angle_beta                 106.914(4)
_cell_angle_gamma                109.938(5)
_cell_formula_units_Z            2
_cell_length_a                   14.216(4)
_cell_length_b                   20.023(5)
_cell_length_c                   22.771(6)
_cell_measurement_temperature    203(2)
_cell_volume                     5617(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28915
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9705
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1728
_exptl_crystal_preparation
;
crystallized from THF/TMEDA
;
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                8173
_reflns_number_total             13878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302258g.txt
_cod_data_source_block           ccd576s
_cod_database_code               7012883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.5340(3) 1.4673(2) 0.6013(2) 0.0389(11) Uani 1 1 d . . .
C2 C 1.6125(3) 1.4588(2) 0.5765(2) 0.0370(11) Uani 1 1 d . . .
C3 C 1.5569(3) 1.4022(2) 0.5184(2) 0.0393(11) Uani 1 1 d . . .
C4 C 1.4439(3) 1.3761(2) 0.5070(2) 0.0390(11) Uani 1 1 d . . .
C5 C 1.4314(3) 1.4169(2) 0.5584(2) 0.0386(11) Uani 1 1 d . . .
C6 C 1.5585(4) 1.5147(3) 0.6643(2) 0.0465(12) Uani 1 1 d . . .
C7 C 1.5077(4) 1.4868(3) 0.7048(2) 0.0543(13) Uani 1 1 d . . .
H7 H 1.4581 1.4381 0.6918 0.065 Uiso 1 1 calc R . .
C8 C 1.5303(5) 1.5311(4) 0.7647(3) 0.0659(16) Uani 1 1 d . . .
C9 C 1.6091(5) 1.6013(4) 0.7849(3) 0.0775(19) Uani 1 1 d . . .
H9 H 1.6283 1.6295 0.8259 0.093 Uiso 1 1 calc R . .
C10 C 1.6606(4) 1.6311(3) 0.7462(3) 0.0630(15) Uani 1 1 d . . .
C11 C 1.6342(4) 1.5879(3) 0.6868(2) 0.0495(13) Uani 1 1 d . . .
H11 H 1.6679 1.6080 0.6602 0.059 Uiso 1 1 calc R . .
C12 C 1.4671(7) 1.5007(4) 0.8064(3) 0.109(3) Uani 1 1 d . . .
H12A H 1.4170 1.4506 0.7849 0.164 Uiso 1 1 calc R . .
H12B H 1.4287 1.5302 0.8140 0.164 Uiso 1 1 calc R . .
H12C H 1.5161 1.5022 0.8463 0.164 Uiso 1 1 calc R . .
C13 C 1.7427(5) 1.7104(3) 0.7682(3) 0.097(2) Uani 1 1 d . . .
H13A H 1.7494 1.7327 0.8103 0.145 Uiso 1 1 calc R . .
H13B H 1.7195 1.7373 0.7395 0.145 Uiso 1 1 calc R . .
H13C H 1.8110 1.7114 0.7689 0.145 Uiso 1 1 calc R . .
C14 C 1.7306(4) 1.4976(2) 0.6081(2) 0.0442(12) Uani 1 1 d . . .
C15 C 1.7820(4) 1.5050(3) 0.6727(2) 0.0499(12) Uani 1 1 d . . .
H15 H 1.7405 1.4862 0.6962 0.060 Uiso 1 1 calc R . .
C16 C 1.8921(4) 1.5392(3) 0.7028(2) 0.0545(13) Uani 1 1 d . . .
C17 C 1.9547(4) 1.5655(3) 0.6670(3) 0.0593(14) Uani 1 1 d . . .
H17 H 2.0291 1.5880 0.6866 0.071 Uiso 1 1 calc R . .
C18 C 1.9071(4) 1.5585(3) 0.6023(3) 0.0561(13) Uani 1 1 d . . .
C19 C 1.7962(3) 1.5244(2) 0.5743(2) 0.0453(12) Uani 1 1 d . . .
H19 H 1.7641 1.5191 0.5311 0.054 Uiso 1 1 calc R . .
C20 C 1.9436(5) 1.5495(4) 0.7737(3) 0.0868(19) Uani 1 1 d . . .
H20A H 1.8891 1.5268 0.7901 0.130 Uiso 1 1 calc R . .
H20B H 1.9800 1.6013 0.7951 0.130 Uiso 1 1 calc R . .
H20C H 1.9943 1.5271 0.7810 0.130 Uiso 1 1 calc R . .
C21 C 1.9749(4) 1.5890(3) 0.5645(3) 0.0787(18) Uani 1 1 d . . .
H21A H 1.9293 1.5793 0.5211 0.118 Uiso 1 1 calc R . .
H21B H 2.0243 1.5658 0.5658 0.118 Uiso 1 1 calc R . .
H21C H 2.0144 1.6412 0.5825 0.118 Uiso 1 1 calc R . .
C22 C 1.6031(3) 1.3671(2) 0.4790(2) 0.0394(11) Uani 1 1 d . . .
C23 C 1.6907(4) 1.3508(3) 0.5070(2) 0.0482(12) Uani 1 1 d . . .
H23 H 1.7214 1.3633 0.5512 0.058 Uiso 1 1 calc R . .
C24 C 1.7334(4) 1.3168(3) 0.4715(3) 0.0526(13) Uani 1 1 d . . .
C25 C 1.6858(4) 1.2971(3) 0.4056(3) 0.0589(14) Uani 1 1 d . . .
H25 H 1.7133 1.2734 0.3812 0.071 Uiso 1 1 calc R . .
C26 C 1.5978(4) 1.3121(3) 0.3749(2) 0.0521(13) Uani 1 1 d . . .
C27 C 1.5581(4) 1.3467(2) 0.4124(2) 0.0463(12) Uani 1 1 d . . .
H27 H 1.4993 1.3569 0.3926 0.056 Uiso 1 1 calc R . .
C28 C 1.8300(4) 1.3020(3) 0.5040(3) 0.0800(18) Uani 1 1 d . . .
H28A H 1.8515 1.3193 0.5494 0.120 Uiso 1 1 calc R . .
H28B H 1.8879 1.3274 0.4911 0.120 Uiso 1 1 calc R . .
H28C H 1.8120 1.2500 0.4924 0.120 Uiso 1 1 calc R . .
C29 C 1.5485(5) 1.2927(4) 0.3039(3) 0.0833(19) Uani 1 1 d . . .
H29A H 1.4889 1.3067 0.2919 0.125 Uiso 1 1 calc R . .
H29B H 1.5239 1.2405 0.2869 0.125 Uiso 1 1 calc R . .
H29C H 1.6012 1.3184 0.2874 0.125 Uiso 1 1 calc R . .
C30 C 1.3590(3) 1.3098(2) 0.4579(2) 0.0411(11) Uani 1 1 d . . .
C31 C 1.3659(4) 1.2415(3) 0.4509(2) 0.0487(12) Uani 1 1 d . . .
H31 H 1.4298 1.2394 0.4747 0.058 Uiso 1 1 calc R . .
C32 C 1.2840(4) 1.1775(3) 0.4111(2) 0.0543(13) Uani 1 1 d . . .
C33 C 1.1915(4) 1.1809(3) 0.3751(2) 0.0631(15) Uani 1 1 d . . .
H33 H 1.1354 1.1375 0.3476 0.076 Uiso 1 1 calc R . .
C34 C 1.1774(4) 1.2465(3) 0.3777(2) 0.0602(14) Uani 1 1 d . . .
C35 C 1.2614(4) 1.3108(3) 0.4188(2) 0.0484(12) Uani 1 1 d . . .
H35 H 1.2539 1.3553 0.4208 0.058 Uiso 1 1 calc R . .
C36 C 1.2944(5) 1.1042(3) 0.4094(3) 0.0785(18) Uani 1 1 d . . .
H36A H 1.2288 1.0650 0.3799 0.118 Uiso 1 1 calc R . .
H36B H 1.3081 1.0963 0.4511 0.118 Uiso 1 1 calc R . .
H36C H 1.3528 1.1049 0.3960 0.118 Uiso 1 1 calc R . .
C37 C 1.0767(4) 1.2525(4) 0.3383(3) 0.091(2) Uani 1 1 d . . .
H37A H 1.0861 1.3031 0.3473 0.137 Uiso 1 1 calc R . .
H37B H 1.0174 1.2237 0.3487 0.137 Uiso 1 1 calc R . .
H37C H 1.0624 1.2344 0.2939 0.137 Uiso 1 1 calc R . .
C38 C 1.3282(3) 1.4033(3) 0.5687(2) 0.0423(11) Uani 1 1 d . . .
C39 C 1.2528(4) 1.3313(3) 0.5580(2) 0.0494(12) Uani 1 1 d . . .
H39 H 1.2661 1.2912 0.5428 0.059 Uiso 1 1 calc R . .
C40 C 1.1586(4) 1.3193(3) 0.5700(3) 0.0620(15) Uani 1 1 d . . .
C41 C 1.1404(4) 1.3789(4) 0.5932(3) 0.0660(16) Uani 1 1 d . . .
H41 H 1.0777 1.3709 0.6014 0.079 Uiso 1 1 calc R . .
C42 C 1.2127(4) 1.4504(3) 0.6048(3) 0.0627(15) Uani 1 1 d . . .
C43 C 1.3057(4) 1.4619(3) 0.5919(2) 0.0508(13) Uani 1 1 d . . .
H43 H 1.3541 1.5099 0.5989 0.061 Uiso 1 1 calc R . .
C44 C 1.0769(5) 1.2413(3) 0.5546(4) 0.096(2) Uani 1 1 d . . .
H44A H 1.1038 1.2073 0.5391 0.144 Uiso 1 1 calc R . .
H44B H 1.0110 1.2350 0.5225 0.144 Uiso 1 1 calc R . .
H44C H 1.0639 1.2321 0.5923 0.144 Uiso 1 1 calc R . .
C45 C 1.1936(5) 1.5171(4) 0.6316(4) 0.100(2) Uani 1 1 d . . .
H45A H 1.2524 1.5616 0.6361 0.150 Uiso 1 1 calc R . .
H45B H 1.1883 1.5154 0.6725 0.150 Uiso 1 1 calc R . .
H45C H 1.1280 1.5160 0.6031 0.150 Uiso 1 1 calc R . .
C46 C 0.4359(3) 0.9859(2) 0.08638(19) 0.0365(11) Uani 1 1 d . . .
C47 C 0.5463(3) 0.9981(2) 0.11212(19) 0.0370(11) Uani 1 1 d . . .
C48 C 0.5581(3) 0.9366(2) 0.0796(2) 0.0380(11) Uani 1 1 d . . .
C49 C 0.4556(3) 0.8883(2) 0.0330(2) 0.0391(11) Uani 1 1 d . . .
C50 C 0.3807(3) 0.9184(2) 0.0379(2) 0.0377(11) Uani 1 1 d . . .
C51 C 0.3822(3) 1.0305(2) 0.1105(2) 0.0361(11) Uani 1 1 d . . .
C52 C 0.3052(3) 1.0462(2) 0.0695(2) 0.0439(12) Uani 1 1 d . . .
H52 H 0.2929 1.0342 0.0262 0.053 Uiso 1 1 calc R . .
C53 C 0.2449(4) 1.0793(3) 0.0907(3) 0.0507(13) Uani 1 1 d . . .
C54 C 0.2632(4) 1.0958(3) 0.1547(3) 0.0593(14) Uani 1 1 d . . .
H54 H 0.2223 1.1168 0.1693 0.071 Uiso 1 1 calc R . .
C55 C 0.3409(4) 1.0821(3) 0.1984(2) 0.0544(13) Uani 1 1 d . . .
C56 C 0.3997(4) 1.0500(2) 0.1749(2) 0.0464(12) Uani 1 1 d . . .
H56 H 0.4530 1.0412 0.2035 0.056 Uiso 1 1 calc R . .
C57 C 0.1622(4) 1.0959(3) 0.0444(3) 0.0776(18) Uani 1 1 d . . .
H57A H 0.1274 1.1175 0.0668 0.116 Uiso 1 1 calc R . .
H57B H 0.1098 1.0511 0.0132 0.116 Uiso 1 1 calc R . .
H57C H 0.1964 1.1298 0.0236 0.116 Uiso 1 1 calc R . .
C58 C 0.3582(5) 1.0977(4) 0.2685(3) 0.0846(19) Uani 1 1 d . . .
H58A H 0.4151 1.0847 0.2907 0.127 Uiso 1 1 calc R . .
H58B H 0.2932 1.0692 0.2740 0.127 Uiso 1 1 calc R . .
H58C H 0.3771 1.1493 0.2853 0.127 Uiso 1 1 calc R . .
C59 C 0.6288(3) 1.0590(3) 0.1682(2) 0.0394(11) Uani 1 1 d . . .
C60 C 0.6918(4) 1.0443(3) 0.2198(2) 0.0502(13) Uani 1 1 d . . .
H60 H 0.6836 0.9958 0.2173 0.060 Uiso 1 1 calc R . .
C61 C 0.7661(4) 1.0985(3) 0.2746(2) 0.0578(14) Uani 1 1 d . . .
C62 C 0.7784(4) 1.1699(3) 0.2767(2) 0.0581(14) Uani 1 1 d . . .
H62 H 0.8276 1.2071 0.3131 0.070 Uiso 1 1 calc R . .
C63 C 0.7195(4) 1.1885(3) 0.2260(2) 0.0473(12) Uani 1 1 d . . .
C64 C 0.6437(3) 1.1318(3) 0.1728(2) 0.0425(12) Uani 1 1 d . . .
H64 H 0.6019 1.1433 0.1393 0.051 Uiso 1 1 calc R . .
C65 C 0.8332(5) 1.0785(3) 0.3296(3) 0.088(2) Uani 1 1 d . . .
H65A H 0.8158 1.0266 0.3181 0.133 Uiso 1 1 calc R . .
H65B H 0.8177 1.0910 0.3670 0.133 Uiso 1 1 calc R . .
H65C H 0.9082 1.1054 0.3382 0.133 Uiso 1 1 calc R . .
C66 C 0.7383(4) 1.2674(3) 0.2277(3) 0.0683(16) Uani 1 1 d . . .
H66A H 0.6904 1.2692 0.1889 0.102 Uiso 1 1 calc R . .
H66B H 0.8113 1.2943 0.2319 0.102 Uiso 1 1 calc R . .
H66C H 0.7253 1.2890 0.2633 0.102 Uiso 1 1 calc R . .
C67 C 0.6575(3) 0.9230(3) 0.0958(2) 0.0406(11) Uani 1 1 d . . .
C68 C 0.6537(4) 0.8529(3) 0.0976(2) 0.0510(13) Uani 1 1 d . . .
H68 H 0.5879 0.8148 0.0895 0.061 Uiso 1 1 calc R . .
C69 C 0.7448(4) 0.8382(3) 0.1109(2) 0.0599(14) Uani 1 1 d . . .
C70 C 0.8415(5) 0.8952(4) 0.1252(3) 0.0669(16) Uani 1 1 d . . .
H70 H 0.9032 0.8859 0.1351 0.080 Uiso 1 1 calc R . .
C71 C 0.8513(4) 0.9670(3) 0.1255(2) 0.0614(15) Uani 1 1 d . . .
C72 C 0.7572(4) 0.9787(3) 0.1094(2) 0.0481(12) Uani 1 1 d . . .
H72 H 0.7613 1.0257 0.1076 0.058 Uiso 1 1 calc R . .
C73 C 0.7368(5) 0.7590(3) 0.1087(3) 0.089(2) Uani 1 1 d . . .
H73A H 0.6635 0.7266 0.0991 0.133 Uiso 1 1 calc R . .
H73B H 0.7809 0.7582 0.1492 0.133 Uiso 1 1 calc R . .
H73C H 0.7610 0.7430 0.0763 0.133 Uiso 1 1 calc R . .
C74 C 0.9585(4) 1.0297(4) 0.1421(4) 0.096(2) Uani 1 1 d . . .
H74A H 0.9489 1.0749 0.1422 0.145 Uiso 1 1 calc R . .
H74B H 0.9895 1.0207 0.1112 0.145 Uiso 1 1 calc R . .
H74C H 1.0055 1.0336 0.1836 0.145 Uiso 1 1 calc R . .
C75 C 0.4300(3) 0.8152(2) -0.0084(2) 0.0400(11) Uani 1 1 d . . .
C76 C 0.4945(4) 0.8066(3) -0.0426(2) 0.0492(12) Uani 1 1 d . . .
H76 H 0.5528 0.8479 -0.0402 0.059 Uiso 1 1 calc R . .
C77 C 0.4746(4) 0.7396(3) -0.0796(2) 0.0569(14) Uani 1 1 d . . .
C78 C 0.3864(5) 0.6775(3) -0.0835(3) 0.0634(15) Uani 1 1 d . . .
H78 H 0.3736 0.6315 -0.1076 0.076 Uiso 1 1 calc R . .
C79 C 0.3179(4) 0.6833(3) -0.0521(2) 0.0570(14) Uani 1 1 d . . .
C80 C 0.3420(4) 0.7521(3) -0.0144(2) 0.0481(12) Uani 1 1 d . . .
H80 H 0.2979 0.7564 0.0077 0.058 Uiso 1 1 calc R . .
C81 C 0.5457(5) 0.7322(3) -0.1154(3) 0.092(2) Uani 1 1 d . . .
H81A H 0.5190 0.6818 -0.1393 0.138 Uiso 1 1 calc R . .
H81B H 0.6175 0.7468 -0.0858 0.138 Uiso 1 1 calc R . .
H81C H 0.5461 0.7632 -0.1439 0.138 Uiso 1 1 calc R . .
C82 C 0.2205(5) 0.6165(3) -0.0588(3) 0.089(2) Uani 1 1 d . . .
H82A H 0.1833 0.6305 -0.0336 0.134 Uiso 1 1 calc R . .
H82B H 0.2430 0.5797 -0.0445 0.134 Uiso 1 1 calc R . .
H82C H 0.1735 0.5970 -0.1027 0.134 Uiso 1 1 calc R . .
C83 C 0.2618(3) 0.8814(2) 0.0052(2) 0.0400(11) Uani 1 1 d . . .
C84 C 0.2145(3) 0.8494(3) -0.0602(2) 0.0450(12) Uani 1 1 d . . .
H84 H 0.2583 0.8533 -0.0841 0.054 Uiso 1 1 calc R . .
C85 C 0.1038(4) 0.8117(3) -0.0910(2) 0.0520(13) Uani 1 1 d . . .
C86 C 0.0401(4) 0.8074(3) -0.0550(2) 0.0552(13) Uani 1 1 d . . .
H86 H -0.0342 0.7840 -0.0752 0.066 Uiso 1 1 calc R . .
C87 C 0.0836(4) 0.8371(3) 0.0107(2) 0.0500(13) Uani 1 1 d . . .
C88 C 0.1949(3) 0.8740(2) 0.0397(2) 0.0425(11) Uani 1 1 d . . .
H88 H 0.2252 0.8942 0.0836 0.051 Uiso 1 1 calc R . .
C89 C 0.0559(4) 0.7800(4) -0.1621(3) 0.0850(19) Uani 1 1 d . . .
H89A H 0.1125 0.7883 -0.1787 0.127 Uiso 1 1 calc R . .
H89B H 0.0105 0.8034 -0.1809 0.127 Uiso 1 1 calc R . .
H89C H 0.0142 0.7279 -0.1721 0.127 Uiso 1 1 calc R . .
C90 C 0.0152(4) 0.8327(3) 0.0515(3) 0.0743(17) Uani 1 1 d . . .
H90A H 0.0609 0.8565 0.0953 0.111 Uiso 1 1 calc R . .
H90B H -0.0268 0.7820 0.0471 0.111 Uiso 1 1 calc R . .
H90C H -0.0319 0.8570 0.0378 0.111 Uiso 1 1 calc R . .
C91 C 1.6786(7) 1.1466(5) 0.7613(4) 0.128(3) Uiso 1 1 d . . .
H91A H 1.7269 1.1815 0.7474 0.192 Uiso 1 1 calc R . .
H91B H 1.6246 1.1075 0.7251 0.192 Uiso 1 1 calc R . .
H91C H 1.7180 1.1266 0.7903 0.192 Uiso 1 1 calc R . .
C92 C 1.5565(6) 1.1299(4) 0.8124(4) 0.107(2) Uiso 1 1 d . . .
H92A H 1.5237 1.1541 0.8343 0.160 Uiso 1 1 calc R . .
H92B H 1.5954 1.1089 0.8406 0.160 Uiso 1 1 calc R . .
H92C H 1.5019 1.0915 0.7759 0.160 Uiso 1 1 calc R . .
C93 C 1.7179(7) 1.2387(5) 0.8476(4) 0.123(3) Uiso 1 1 d . . .
H93A H 1.7282 1.2171 0.8833 0.148 Uiso 1 1 calc R . .
H93B H 1.7829 1.2512 0.8379 0.148 Uiso 1 1 calc R . .
C94 C 1.7067(7) 1.3027(5) 0.8667(4) 0.136(3) Uiso 1 1 d . . .
H94A H 1.7783 1.3401 0.8914 0.163 Uiso 1 1 calc R . .
H94B H 1.6684 1.2947 0.8958 0.163 Uiso 1 1 calc R . .
C95 C 1.7332(9) 1.3926(6) 0.8035(6) 0.192(5) Uiso 1 1 d . . .
H95A H 1.7644 1.3695 0.7795 0.288 Uiso 1 1 calc R . .
H95B H 1.7887 1.4275 0.8418 0.288 Uiso 1 1 calc R . .
H95C H 1.6975 1.4177 0.7784 0.288 Uiso 1 1 calc R . .
C96 C 1.6068(9) 1.3702(6) 0.8537(5) 0.181(4) Uiso 1 1 d . . .
H96A H 1.5677 1.3917 0.8263 0.272 Uiso 1 1 calc R . .
H96B H 1.6622 1.4081 0.8902 0.272 Uiso 1 1 calc R . .
H96C H 1.5587 1.3348 0.8673 0.272 Uiso 1 1 calc R . .
C97 C 1.3236(6) 1.1339(4) 0.7109(4) 0.116(2) Uiso 1 1 d . . .
H97A H 1.3403 1.1312 0.7543 0.174 Uiso 1 1 calc R . .
H97B H 1.3459 1.1016 0.6884 0.174 Uiso 1 1 calc R . .
H97C H 1.2475 1.1192 0.6909 0.174 Uiso 1 1 calc R . .
C98 C 1.3441(8) 1.2588(5) 0.7415(5) 0.151(3) Uiso 1 1 d . . .
H98A H 1.3592 1.2566 0.7849 0.227 Uiso 1 1 calc R . .
H98B H 1.2681 1.2429 0.7202 0.227 Uiso 1 1 calc R . .
H98C H 1.3803 1.3086 0.7405 0.227 Uiso 1 1 calc R . .
C99 C 1.3581(6) 1.2169(5) 0.6456(4) 0.116(2) Uiso 1 1 d . . .
H99A H 1.2839 1.1840 0.6207 0.140 Uiso 1 1 calc R . .
H99B H 1.3649 1.2668 0.6455 0.140 Uiso 1 1 calc R . .
C100 C 1.4240(7) 1.2001(5) 0.6154(4) 0.128(3) Uiso 1 1 d . . .
H10A H 1.4053 1.2097 0.5739 0.153 Uiso 1 1 calc R . .
H10B H 1.4065 1.1477 0.6082 0.153 Uiso 1 1 calc R . .
C101 C 1.5780(6) 1.3155(4) 0.6444(4) 0.109(2) Uiso 1 1 d . . .
H10C H 1.5441 1.3409 0.6641 0.164 Uiso 1 1 calc R . .
H10D H 1.5597 1.3158 0.6005 0.164 Uiso 1 1 calc R . .
H10E H 1.6546 1.3397 0.6659 0.164 Uiso 1 1 calc R . .
C102 C 1.5923(6) 1.2020(4) 0.6195(4) 0.122(3) Uiso 1 1 d . . .
H10F H 1.5680 1.1519 0.6223 0.182 Uiso 1 1 calc R . .
H10G H 1.6688 1.2262 0.6412 0.182 Uiso 1 1 calc R . .
H10H H 1.5742 1.2024 0.5756 0.182 Uiso 1 1 calc R . .
N1 N 1.6290(4) 1.1823(2) 0.7924(2) 0.0685(13) Uani 1 1 d . . .
N2 N 1.6534(4) 1.3351(3) 0.8205(2) 0.0873(16) Uani 1 1 d . . .
N3 N 1.3813(4) 1.2113(3) 0.7096(2) 0.0819(14) Uani 1 1 d . . .
N4 N 1.5414(4) 1.2398(3) 0.6487(2) 0.0774(14) Uani 1 1 d . . .
Li1 Li 1.5000 1.5000 0.5000 0.053(3) Uani 1 2 d S . .
Li3 Li 0.5000 1.0000 0.0000 0.045(3) Uani 1 2 d S . .
Li2 Li 1.5532(8) 1.2412(5) 0.7435(4) 0.063(2) 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'
O O 0.0106 0.0060 '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
C5 C1 C2 108.2(4) . . ?
C5 C1 C6 126.3(4) . . ?
C2 C1 C6 125.2(4) . . ?
C5 C1 Li1 71.3(2) . . ?
C2 C1 Li1 72.8(2) . . ?
C6 C1 Li1 126.9(3) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C14 125.7(4) . . ?
C1 C2 C14 126.4(4) . . ?
C3 C2 Li1 71.6(2) . . ?
C1 C2 Li1 73.1(2) . . ?
C14 C2 Li1 124.7(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 C22 128.0(4) . . ?
C4 C3 C22 123.7(4) . . ?
C2 C3 Li1 74.3(2) . . ?
C4 C3 Li1 71.4(2) . . ?
C22 C3 Li1 125.7(3) . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 C30 125.6(4) . . ?
C3 C4 C30 125.7(4) . . ?
C5 C4 Li1 73.6(2) . . ?
C3 C4 Li1 73.6(2) . . ?
C30 C4 Li1 127.5(3) . . ?
C1 C5 C4 108.5(4) . . ?
C1 C5 C38 125.5(4) . . ?
C4 C5 C38 125.7(4) . . ?
C1 C5 Li1 74.8(2) . . ?
C4 C5 Li1 71.8(2) . . ?
C38 C5 Li1 124.3(3) . . ?
C7 C6 C11 117.0(4) . . ?
C7 C6 C1 120.4(5) . . ?
C11 C6 C1 122.6(4) . . ?
C6 C7 C8 121.0(5) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 C12 121.5(6) . . ?
C7 C8 C12 119.9(6) . . ?
C8 C9 C10 122.0(5) . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C13 120.9(6) . . ?
C9 C10 C13 120.9(6) . . ?
C10 C11 C6 122.9(5) . . ?
C19 C14 C15 116.9(4) . . ?
C19 C14 C2 121.8(4) . . ?
C15 C14 C2 121.2(4) . . ?
C16 C15 C14 122.3(5) . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 C20 120.3(5) . . ?
C17 C16 C20 121.0(5) . . ?
C18 C17 C16 121.0(4) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 C21 121.2(5) . . ?
C17 C18 C21 120.6(5) . . ?
C18 C19 C14 122.9(5) . . ?
C23 C22 C27 117.3(4) . . ?
C23 C22 C3 121.2(4) . . ?
C27 C22 C3 121.4(4) . . ?
C24 C23 C22 122.3(5) . . ?
C23 C24 C25 118.5(4) . . ?
C23 C24 C28 120.3(5) . . ?
C25 C24 C28 121.2(4) . . ?
C24 C25 C26 121.6(4) . . ?
C27 C26 C25 117.9(5) . . ?
C27 C26 C29 120.5(4) . . ?
C25 C26 C29 121.6(4) . . ?
C26 C27 C22 122.3(4) . . ?
C31 C30 C35 116.3(4) . . ?
C31 C30 C4 121.9(4) . . ?
C35 C30 C4 121.5(4) . . ?
C32 C31 C30 123.5(5) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 C36 121.2(5) . . ?
C31 C32 C36 120.6(5) . . ?
C32 C33 C34 122.7(5) . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 C37 117.6(5) . . ?
C33 C34 C37 124.3(5) . . ?
C34 C35 C30 121.1(5) . . ?
C43 C38 C39 117.9(4) . . ?
C43 C38 C5 120.7(4) . . ?
C39 C38 C5 121.4(4) . . ?
C40 C39 C38 121.0(5) . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 C44 121.5(5) . . ?
C39 C40 C44 119.5(5) . . ?
C40 C41 C42 121.9(5) . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 C45 122.1(5) . . ?
C43 C42 C45 119.2(5) . . ?
C42 C43 C38 121.6(5) . . ?
C50 C46 C47 108.2(3) . . ?
C50 C46 C51 124.4(4) . . ?
C47 C46 C51 126.9(4) . . ?
C50 C46 Li3 71.6(2) . . ?
C47 C46 Li3 74.7(2) . . ?
C51 C46 Li3 125.2(3) . . ?
C46 C47 C48 107.4(4) . . ?
C46 C47 C59 124.9(4) . . ?
C48 C47 C59 127.3(4) . . ?
C46 C47 Li3 71.3(2) . . ?
C48 C47 Li3 73.5(2) . . ?
C59 C47 Li3 126.7(3) . . ?
C49 C48 C47 108.0(3) . . ?
C49 C48 C67 126.3(4) . . ?
C47 C48 C67 125.5(4) . . ?
C49 C48 Li3 70.5(2) . . ?
C47 C48 Li3 72.7(2) . . ?
C67 C48 Li3 126.6(3) . . ?
C50 C49 C48 107.9(4) . . ?
C50 C49 C75 126.0(4) . . ?
C48 C49 C75 125.8(4) . . ?
C50 C49 Li3 72.0(3) . . ?
C48 C49 Li3 75.4(3) . . ?
C75 C49 Li3 123.5(3) . . ?
C49 C50 C46 108.4(4) . . ?
C49 C50 C83 126.4(4) . . ?
C46 C50 C83 124.6(4) . . ?
C49 C50 Li3 73.6(2) . . ?
C46 C50 Li3 74.0(2) . . ?
C83 C50 Li3 125.1(3) . . ?
C52 C51 C56 117.5(4) . . ?
C52 C51 C46 121.5(4) . . ?
C56 C51 C46 120.6(4) . . ?
C51 C52 C53 122.2(4) . . ?
C54 C53 C52 118.2(4) . . ?
C54 C53 C57 121.3(4) . . ?
C52 C53 C57 120.5(5) . . ?
C53 C54 C55 122.1(4) . . ?
C56 C55 C54 117.4(5) . . ?
C56 C55 C58 120.6(5) . . ?
C54 C55 C58 121.9(5) . . ?
C51 C56 C55 122.6(4) . . ?
C64 C59 C60 117.1(4) . . ?
C64 C59 C47 122.1(4) . . ?
C60 C59 C47 120.7(4) . . ?
C61 C60 C59 123.2(5) . . ?
C62 C61 C60 117.4(5) . . ?
C62 C61 C65 122.1(5) . . ?
C60 C61 C65 120.5(5) . . ?
C61 C62 C63 122.2(5) . . ?
C64 C63 C62 118.1(4) . . ?
C64 C63 C66 120.4(5) . . ?
C62 C63 C66 121.5(5) . . ?
C59 C64 C63 121.9(4) . . ?
C72 C67 C68 117.4(4) . . ?
C72 C67 C48 121.8(4) . . ?
C68 C67 C48 120.8(4) . . ?
C69 C68 C67 122.0(5) . . ?
C70 C69 C68 118.3(5) . . ?
C70 C69 C73 121.0(5) . . ?
C68 C69 C73 120.7(5) . . ?
C69 C70 C71 122.5(5) . . ?
C72 C71 C70 117.1(5) . . ?
C72 C71 C74 120.8(5) . . ?
C70 C71 C74 122.1(5) . . ?
C67 C72 C71 122.5(5) . . ?
C80 C75 C76 117.1(4) . . ?
C80 C75 C49 121.9(4) . . ?
C76 C75 C49 121.0(4) . . ?
C77 C76 C75 122.2(5) . . ?
C76 C77 C78 118.9(4) . . ?
C76 C77 C81 120.9(5) . . ?
C78 C77 C81 120.3(5) . . ?
C79 C78 C77 121.3(4) . . ?
C80 C79 C78 117.8(5) . . ?
C80 C79 C82 121.3(5) . . ?
C78 C79 C82 120.9(5) . . ?
C79 C80 C75 122.7(4) . . ?
C88 C83 C84 117.7(4) . . ?
C88 C83 C50 120.8(4) . . ?
C84 C83 C50 121.4(4) . . ?
C83 C84 C85 122.0(4) . . ?
C86 C85 C84 118.2(4) . . ?
C86 C85 C89 121.6(4) . . ?
C84 C85 C89 120.2(4) . . ?
C85 C86 C87 121.9(4) . . ?
C86 C87 C88 118.0(4) . . ?
C86 C87 C90 122.9(4) . . ?
C88 C87 C90 119.1(5) . . ?
C83 C88 C87 122.1(4) . . ?
C94 C93 N1 116.6(7) . . ?
C93 C94 N2 121.7(8) . . ?
C93 C94 Li2 77.4(6) . . ?
N2 C94 Li2 47.8(4) . . ?
C100 C99 N3 115.1(7) . . ?
C99 C100 N4 117.2(7) . . ?
C99 C100 Li2 77.8(5) . . ?
N4 C100 Li2 48.4(4) . . ?
C91 N1 C92 109.2(5) . . ?
C91 N1 C93 104.7(6) . . ?
C92 N1 C93 110.7(5) . . ?
C91 N1 Li2 117.3(5) . . ?
C92 N1 Li2 110.5(5) . . ?
C93 N1 Li2 104.3(5) . . ?
C96 N2 C94 103.7(7) . . ?
C96 N2 C95 108.1(7) . . ?
C94 N2 C95 111.5(7) . . ?
C96 N2 Li2 119.2(6) . . ?
C94 N2 Li2 101.0(5) . . ?
C95 N2 Li2 112.7(6) . . ?
C99 N3 C98 107.5(6) . . ?
C99 N3 C97 110.7(6) . . ?
C98 N3 C97 108.9(6) . . ?
C99 N3 Li2 102.5(5) . . ?
C98 N3 Li2 116.8(5) . . ?
C97 N3 Li2 110.2(5) . . ?
C102 N4 C101 109.5(5) . . ?
C102 N4 C100 108.1(6) . . ?
C101 N4 C100 111.2(6) . . ?
C102 N4 Li2 119.4(5) . . ?
C101 N4 Li2 108.2(5) . . ?
C100 N4 Li2 100.2(5) . . ?
C4 Li1 C4 180.0(2) 2_886 . ?
C4 Li1 C5 34.61(14) 2_886 2_886 ?
C4 Li1 C5 145.39(14) . 2_886 ?
C4 Li1 C5 145.39(14) 2_886 . ?
C4 Li1 C5 34.61(14) . . ?
C5 Li1 C5 180.000(1) 2_886 . ?
C4 Li1 C3 34.98(14) 2_886 2_886 ?
C4 Li1 C3 145.02(14) . 2_886 ?
C5 Li1 C3 57.41(14) 2_886 2_886 ?
C5 Li1 C3 122.59(14) . 2_886 ?
C4 Li1 C3 145.02(14) 2_886 . ?
C4 Li1 C3 34.98(14) . . ?
C5 Li1 C3 122.59(14) 2_886 . ?
C5 Li1 C3 57.41(14) . . ?
C3 Li1 C3 180.000(2) 2_886 . ?
C4 Li1 C2 122.70(14) 2_886 . ?
C4 Li1 C2 57.30(14) . . ?
C5 Li1 C2 123.13(14) 2_886 . ?
C5 Li1 C2 56.87(14) . . ?
C3 Li1 C2 145.91(14) 2_886 . ?
C3 Li1 C2 34.09(14) . . ?
C4 Li1 C2 57.30(14) 2_886 2_886 ?
C4 Li1 C2 122.70(14) . 2_886 ?
C5 Li1 C2 56.87(14) 2_886 2_886 ?
C5 Li1 C2 123.13(14) . 2_886 ?
C3 Li1 C2 34.09(14) 2_886 2_886 ?
C3 Li1 C2 145.91(14) . 2_886 ?
C2 Li1 C2 180.000(2) . 2_886 ?
C4 Li1 C1 123.08(15) 2_886 . ?
C4 Li1 C1 56.92(15) . . ?
C5 Li1 C1 146.15(14) 2_886 . ?
C5 Li1 C1 33.85(14) . . ?
C3 Li1 C1 123.23(14) 2_886 . ?
C3 Li1 C1 56.77(14) . . ?
C2 Li1 C1 34.15(13) . . ?
C2 Li1 C1 145.85(13) 2_886 . ?
C4 Li1 C1 56.92(15) 2_886 2_886 ?
C4 Li1 C1 123.08(15) . 2_886 ?
C5 Li1 C1 33.85(14) 2_886 2_886 ?
C5 Li1 C1 146.15(14) . 2_886 ?
C3 Li1 C1 56.77(14) 2_886 2_886 ?
C3 Li1 C1 123.23(14) . 2_886 ?
C2 Li1 C1 145.85(13) . 2_886 ?
C2 Li1 C1 34.15(13) 2_886 2_886 ?
C1 Li1 C1 180.000(1) . 2_886 ?
C50 Li3 C50 180.00(16) . 2_675 ?
C50 Li3 C49 34.41(14) . . ?
C50 Li3 C49 145.59(14) 2_675 . ?
C50 Li3 C49 145.59(14) . 2_675 ?
C50 Li3 C49 34.41(14) 2_675 2_675 ?
C49 Li3 C49 180.000(1) . 2_675 ?
C50 Li3 C46 34.46(14) . . ?
C50 Li3 C46 145.54(14) 2_675 . ?
C49 Li3 C46 57.07(14) . . ?
C49 Li3 C46 122.93(14) 2_675 . ?
C50 Li3 C46 145.54(14) . 2_675 ?
C50 Li3 C46 34.46(14) 2_675 2_675 ?
C49 Li3 C46 122.93(14) . 2_675 ?
C49 Li3 C46 57.07(14) 2_675 2_675 ?
C46 Li3 C46 180.0(2) . 2_675 ?
C50 Li3 C47 56.91(14) . . ?
C50 Li3 C47 123.09(14) 2_675 . ?
C49 Li3 C47 56.86(14) . . ?
C49 Li3 C47 123.14(14) 2_675 . ?
C46 Li3 C47 34.05(13) . . ?
C46 Li3 C47 145.95(13) 2_675 . ?
C50 Li3 C47 123.09(14) . 2_675 ?
C50 Li3 C47 56.91(14) 2_675 2_675 ?
C49 Li3 C47 123.14(14) . 2_675 ?
C49 Li3 C47 56.86(14) 2_675 2_675 ?
C46 Li3 C47 145.95(13) . 2_675 ?
C46 Li3 C47 34.05(13) 2_675 2_675 ?
C47 Li3 C47 180.0(2) . 2_675 ?
C50 Li3 C48 56.59(14) . . ?
C50 Li3 C48 123.41(14) 2_675 . ?
C49 Li3 C48 34.08(14) . . ?
C49 Li3 C48 145.92(14) 2_675 . ?
C46 Li3 C48 56.34(13) . . ?
C46 Li3 C48 123.66(13) 2_675 . ?
C47 Li3 C48 33.83(13) . . ?
C47 Li3 C48 146.17(13) 2_675 . ?
C50 Li3 C48 123.41(14) . 2_675 ?
C50 Li3 C48 56.59(14) 2_675 2_675 ?
C49 Li3 C48 145.92(14) . 2_675 ?
C49 Li3 C48 34.08(14) 2_675 2_675 ?
C46 Li3 C48 123.66(13) . 2_675 ?
C46 Li3 C48 56.34(13) 2_675 2_675 ?
C47 Li3 C48 146.17(13) . 2_675 ?
C47 Li3 C48 33.83(13) 2_675 2_675 ?
C48 Li3 C48 180.00(15) . 2_675 ?
N1 Li2 N2 88.2(4) . . ?
N1 Li2 N4 120.6(5) . . ?
N2 Li2 N4 122.6(5) . . ?
N1 Li2 N3 124.5(5) . . ?
N2 Li2 N3 118.5(4) . . ?
N4 Li2 N3 86.5(4) . . ?
N1 Li2 C100 127.8(4) . . ?
N2 Li2 C100 141.4(4) . . ?
N4 Li2 C100 31.5(2) . . ?
N3 Li2 C100 56.3(3) . . ?
N1 Li2 C94 57.3(3) . . ?
N2 Li2 C94 31.2(2) . . ?
N4 Li2 C94 139.4(5) . . ?
N3 Li2 C94 130.2(4) . . ?
C100 Li2 C94 169.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.411(6) . ?
C1 C2 1.435(6) . ?
C1 C6 1.475(6) . ?
C1 Li1 2.445(4) . ?
C2 C3 1.421(6) . ?
C2 C14 1.480(6) . ?
C2 Li1 2.441(4) . ?
C3 C4 1.437(6) . ?
C3 C22 1.487(6) . ?
C3 Li1 2.405(4) . ?
C4 C5 1.421(6) . ?
C4 C30 1.474(6) . ?
C4 Li1 2.377(4) . ?
C5 C38 1.493(6) . ?
C5 Li1 2.400(4) . ?
C6 C7 1.393(7) . ?
C6 C11 1.400(7) . ?
C7 C8 1.401(7) . ?
C8 C9 1.373(8) . ?
C8 C12 1.538(8) . ?
C9 C10 1.377(8) . ?
C10 C11 1.366(7) . ?
C10 C13 1.518(8) . ?
C14 C19 1.393(6) . ?
C14 C15 1.400(6) . ?
C15 C16 1.378(6) . ?
C16 C17 1.399(7) . ?
C16 C20 1.518(7) . ?
C17 C18 1.394(7) . ?
C18 C19 1.384(6) . ?
C18 C21 1.509(7) . ?
C22 C23 1.391(6) . ?
C22 C27 1.400(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.388(7) . ?
C24 C28 1.506(7) . ?
C25 C26 1.396(7) . ?
C26 C27 1.381(6) . ?
C26 C29 1.494(7) . ?
C30 C31 1.395(6) . ?
C30 C35 1.422(6) . ?
C31 C32 1.363(7) . ?
C32 C33 1.362(7) . ?
C32 C36 1.522(7) . ?
C33 C34 1.390(7) . ?
C34 C35 1.385(7) . ?
C34 C37 1.506(7) . ?
C38 C43 1.390(6) . ?
C38 C39 1.407(6) . ?
C39 C40 1.390(7) . ?
C40 C41 1.372(7) . ?
C40 C44 1.510(8) . ?
C41 C42 1.382(7) . ?
C42 C43 1.387(6) . ?
C42 C45 1.531(7) . ?
C46 C50 1.418(6) . ?
C46 C47 1.424(6) . ?
C46 C51 1.501(6) . ?
C46 Li3 2.409(4) . ?
C47 C48 1.430(6) . ?
C47 C59 1.485(6) . ?
C47 Li3 2.453(4) . ?
C48 C49 1.426(6) . ?
C48 C67 1.483(6) . ?
C48 Li3 2.463(4) . ?
C49 C50 1.413(6) . ?
C49 C75 1.486(6) . ?
C49 Li3 2.399(4) . ?
C50 C83 1.489(6) . ?
C50 Li3 2.378(4) . ?
C51 C52 1.376(6) . ?
C51 C56 1.386(6) . ?
C52 C53 1.395(6) . ?
C53 C54 1.374(7) . ?
C53 C57 1.499(7) . ?
C54 C55 1.389(7) . ?
C55 C56 1.388(6) . ?
C55 C58 1.512(7) . ?
C59 C64 1.384(6) . ?
C59 C60 1.390(6) . ?
C60 C61 1.386(7) . ?
C61 C62 1.372(7) . ?
C61 C65 1.532(7) . ?
C62 C63 1.392(7) . ?
C63 C64 1.391(6) . ?
C63 C66 1.503(7) . ?
C67 C72 1.385(6) . ?
C67 C68 1.392(6) . ?
C68 C69 1.382(6) . ?
C69 C70 1.366(7) . ?
C69 C73 1.542(7) . ?
C70 C71 1.395(8) . ?
C71 C72 1.389(6) . ?
C71 C74 1.506(8) . ?
C75 C80 1.398(6) . ?
C75 C76 1.401(6) . ?
C76 C77 1.368(6) . ?
C77 C78 1.402(7) . ?
C77 C81 1.502(7) . ?
C78 C79 1.391(7) . ?
C79 C80 1.387(6) . ?
C79 C82 1.510(7) . ?
C83 C88 1.383(6) . ?
C83 C84 1.391(6) . ?
C84 C85 1.392(6) . ?
C85 C86 1.378(6) . ?
C85 C89 1.505(7) . ?
C86 C87 1.389(7) . ?
C87 C88 1.394(6) . ?
C87 C90 1.519(6) . ?
C91 N1 1.415(8) . ?
C92 N1 1.429(8) . ?
C93 C94 1.370(10) . ?
C93 N1 1.467(9) . ?
C94 N2 1.472(9) . ?
C94 Li2 2.788(13) . ?
C95 N2 1.501(12) . ?
C96 N2 1.402(11) . ?
C97 N3 1.496(8) . ?
C98 N3 1.442(9) . ?
C99 C100 1.412(10) . ?
C99 N3 1.427(8) . ?
C100 N4 1.476(9) . ?
C100 Li2 2.782(13) . ?
C101 N4 1.452(8) . ?
C102 N4 1.432(8) . ?
N1 Li2 2.080(9) . ?
N2 Li2 2.103(10) . ?
N3 Li2 2.169(11) . ?
N4 Li2 2.112(10) . ?
Li1 C4 2.377(4) 2_886 ?
Li1 C5 2.400(4) 2_886 ?
Li1 C3 2.405(4) 2_886 ?
Li1 C2 2.441(4) 2_886 ?
Li1 C1 2.445(4) 2_886 ?
Li3 C50 2.378(4) 2_675 ?
Li3 C49 2.399(4) 2_675 ?
Li3 C46 2.409(4) 2_675 ?
Li3 C47 2.454(4) 2_675 ?
Li3 C48 2.463(4) 2_675 ?
