#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012884.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_7012884
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            'C98 H106 Li2 O2'
_chemical_formula_weight         1329.71
_chemical_name_common
;
((lithium)bis(penta(3,5-dimethylphenyl)cyclopentadienide)
(lithium(tetrahydrofuran))(tetrahydrofuran)
;
_chemical_name_systematic
; 
[(lithium)bis(penta(3,5-dimethylphenyl)cyclopentadienide]
[lithium(tetrahydrofuran)](tetrahydrofuran)
;
_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                97.393(4)
_cell_angle_beta                 102.993(5)
_cell_angle_gamma                96.523(4)
_cell_formula_units_Z            2
_cell_length_a                   13.997(4)
_cell_length_b                   15.486(4)
_cell_length_c                   20.198(5)
_cell_measurement_temperature    203(2)
_cell_volume                     4184.2(19)
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20273
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9804
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1432
_exptl_crystal_preparation
;
crystallized from toluene
;
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         10298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2726
_reflns_number_gt                6519
_reflns_number_total             10298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302258g.txt
_cod_data_source_block           ccd582s
_cod_original_cell_volume        4184.2(18)
_cod_database_code               7012884
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
O1 O 0.2692(6) 0.1544(6) 0.2599(4) 0.166(3) Uani 1 1 d . . .
Li1 Li 0.0000 0.0000 0.0000 0.056(3) Uani 1 2 d S . .
Li2 Li 0.5000 0.5000 0.5000 0.052(3) Uani 1 2 d S . .
Li2 Li 0.1836(13) 0.1116(12) 0.1780(11) 0.065(5) Uani 0.50 1 d P . .
Li2' Li 0.3170(12) 0.2953(12) 0.3730(9) 0.056(5) Uani 0.50 1 d P . .
C1 C 0.1363(3) -0.0046(3) 0.0986(2) 0.0403(12) Uani 1 1 d . . .
C2 C 0.0519(3) 0.0117(3) 0.1248(2) 0.0378(12) Uani 1 1 d . . .
C3 C 0.0266(3) 0.0954(3) 0.1099(2) 0.0402(12) Uani 1 1 d . . .
C4 C 0.0950(3) 0.1303(3) 0.0735(3) 0.0429(13) Uani 1 1 d . . .
C5 C 0.1615(3) 0.0679(3) 0.0663(2) 0.0407(12) Uani 1 1 d . . .
C6 C 0.1930(3) -0.0783(3) 0.1088(2) 0.0413(12) Uani 1 1 d . . .
C7 C 0.1481(4) -0.1651(3) 0.0947(3) 0.0502(14) Uani 1 1 d . . .
H7 H 0.0797 -0.1777 0.0776 0.060 Uiso 1 1 calc R . .
C8 C 0.2022(4) -0.2339(3) 0.1052(3) 0.0565(15) Uani 1 1 d . . .
C9 C 0.3059(4) -0.2139(4) 0.1305(3) 0.0567(15) Uani 1 1 d . . .
H9 H 0.3432 -0.2594 0.1370 0.068 Uiso 1 1 calc R . .
C10 C 0.3529(4) -0.1279(4) 0.1457(3) 0.0474(13) Uani 1 1 d . . .
C11 C 0.2961(4) -0.0615(3) 0.1346(2) 0.0436(13) Uani 1 1 d . . .
H11 H 0.3274 -0.0034 0.1445 0.052 Uiso 1 1 calc R . .
C12 C 0.1519(5) -0.3277(4) 0.0919(4) 0.090(2) Uani 1 1 d . . .
H12A H 0.0817 -0.3295 0.0752 0.135 Uiso 1 1 calc R . .
H12B H 0.1649 -0.3520 0.1339 0.135 Uiso 1 1 calc R . .
H12C H 0.1770 -0.3615 0.0581 0.135 Uiso 1 1 calc R . .
C13 C 0.4629(4) -0.1085(4) 0.1755(3) 0.0722(18) Uani 1 1 d . . .
H13A H 0.4837 -0.0461 0.1835 0.108 Uiso 1 1 calc R . .
H13B H 0.4962 -0.1363 0.1438 0.108 Uiso 1 1 calc R . .
H13C H 0.4790 -0.1309 0.2182 0.108 Uiso 1 1 calc R . .
C14 C 0.0064(3) -0.0429(3) 0.1697(2) 0.0393(12) Uani 1 1 d . . .
C15 C -0.0944(4) -0.0597(3) 0.1609(3) 0.0442(13) Uani 1 1 d . . .
H15 H -0.1350 -0.0397 0.1247 0.053 Uiso 1 1 calc R . .
C16 C -0.1383(4) -0.1053(4) 0.2037(3) 0.0581(15) Uani 1 1 d . . .
C17 C -0.0752(4) -0.1351(4) 0.2572(3) 0.0640(16) Uani 1 1 d . . .
H17 H -0.1026 -0.1662 0.2865 0.077 Uiso 1 1 calc R . .
C18 C 0.0264(4) -0.1198(4) 0.2677(3) 0.0538(14) Uani 1 1 d . . .
C19 C 0.0661(4) -0.0734(3) 0.2233(3) 0.0487(13) Uani 1 1 d . . .
H19 H 0.1345 -0.0627 0.2298 0.058 Uiso 1 1 calc R . .
C20 C -0.2497(4) -0.1241(5) 0.1928(4) 0.088(2) Uani 1 1 d . . .
H20A H -0.2654 -0.1557 0.2278 0.132 Uiso 1 1 calc R . .
H20B H -0.2782 -0.1590 0.1483 0.132 Uiso 1 1 calc R . .
H20C H -0.2763 -0.0696 0.1953 0.132 Uiso 1 1 calc R . .
C21 C 0.0927(5) -0.1518(5) 0.3266(3) 0.081(2) Uani 1 1 d . . .
H21A H 0.0527 -0.1817 0.3520 0.122 Uiso 1 1 calc R . .
H21B H 0.1354 -0.1024 0.3565 0.122 Uiso 1 1 calc R . .
H21C H 0.1321 -0.1915 0.3088 0.122 Uiso 1 1 calc R . .
C22 C -0.0449(4) 0.1439(3) 0.1375(3) 0.0454(13) Uani 1 1 d . . .
C23 C -0.0479(4) 0.1491(3) 0.2060(3) 0.0576(15) Uani 1 1 d . . .
H23 H -0.0081 0.1174 0.2341 0.069 Uiso 1 1 calc R . .
C24 C -0.1084(5) 0.1998(4) 0.2332(3) 0.0758(19) Uani 1 1 d . . .
C25 C -0.1660(5) 0.2481(4) 0.1928(4) 0.077(2) Uani 1 1 d . . .
H25 H -0.2053 0.2837 0.2119 0.092 Uiso 1 1 calc R . .
C26 C -0.1664(4) 0.2447(4) 0.1230(4) 0.0624(16) Uani 1 1 d . . .
C27 C -0.1062(4) 0.1913(3) 0.0971(3) 0.0533(15) Uani 1 1 d . . .
H27 H -0.1069 0.1869 0.0506 0.064 Uiso 1 1 calc R . .
C28 C -0.1087(7) 0.2025(5) 0.3086(4) 0.117(3) Uani 1 1 d . . .
H28A H -0.1550 0.2397 0.3200 0.176 Uiso 1 1 calc R . .
H28B H -0.0435 0.2254 0.3367 0.176 Uiso 1 1 calc R . .
H28C H -0.1278 0.1440 0.3168 0.176 Uiso 1 1 calc R . .
C29 C -0.2289(5) 0.2978(5) 0.0788(4) 0.096(2) Uani 1 1 d . . .
H29A H -0.2193 0.2879 0.0330 0.144 Uiso 1 1 calc R . .
H29B H -0.2101 0.3592 0.0976 0.144 Uiso 1 1 calc R . .
H29C H -0.2975 0.2804 0.0775 0.144 Uiso 1 1 calc R . .
C30 C 0.1008(3) 0.2185(3) 0.0512(3) 0.0408(12) Uani 1 1 d . . .
C31 C 0.0918(4) 0.2930(3) 0.0948(3) 0.0506(14) Uani 1 1 d . . .
H31 H 0.0851 0.2872 0.1389 0.061 Uiso 1 1 calc R . .
C32 C 0.0925(4) 0.3744(3) 0.0753(3) 0.0568(15) Uani 1 1 d . . .
C33 C 0.1085(4) 0.3830(3) 0.0098(3) 0.0588(15) Uani 1 1 d . . .
H33 H 0.1116 0.4380 -0.0039 0.071 Uiso 1 1 calc R . .
C34 C 0.1195(4) 0.3120(3) -0.0335(3) 0.0532(14) Uani 1 1 d . . .
C35 C 0.1167(3) 0.2293(3) -0.0128(3) 0.0432(13) Uani 1 1 d . . .
H35 H 0.1255 0.1811 -0.0422 0.052 Uiso 1 1 calc R . .
C36 C 0.0757(6) 0.4516(4) 0.1228(4) 0.092(2) Uani 1 1 d . . .
H36A H 0.0786 0.5033 0.1013 0.139 Uiso 1 1 calc R . .
H36B H 0.1260 0.4612 0.1651 0.139 Uiso 1 1 calc R . .
H36C H 0.0117 0.4395 0.1322 0.139 Uiso 1 1 calc R . .
C37 C 0.1317(6) 0.3201(4) -0.1058(3) 0.088(2) Uani 1 1 d . . .
H37A H 0.1380 0.2636 -0.1288 0.131 Uiso 1 1 calc R . .
H37B H 0.1901 0.3610 -0.1027 0.131 Uiso 1 1 calc R . .
H37C H 0.0747 0.3409 -0.1313 0.131 Uiso 1 1 calc R . .
C38 C 0.2493(3) 0.0794(3) 0.0368(2) 0.0406(12) Uani 1 1 d . . .
C39 C 0.3220(3) 0.1537(3) 0.0598(3) 0.0443(13) Uani 1 1 d . . .
H39 H 0.3123 0.1988 0.0916 0.053 Uiso 1 1 calc R . .
C40 C 0.4070(4) 0.1618(3) 0.0368(3) 0.0507(14) Uani 1 1 d . . .
C41 C 0.4174(4) 0.0948(4) -0.0135(3) 0.0546(15) Uani 1 1 d . . .
H41 H 0.4736 0.1004 -0.0308 0.066 Uiso 1 1 calc R . .
C42 C 0.3477(4) 0.0210(3) -0.0381(3) 0.0479(13) Uani 1 1 d . . .
C43 C 0.2647(3) 0.0145(3) -0.0116(2) 0.0426(12) Uani 1 1 d . . .
H43 H 0.2174 -0.0356 -0.0271 0.051 Uiso 1 1 calc R . .
C44 C 0.4858(4) 0.2423(4) 0.0646(4) 0.080(2) Uani 1 1 d . . .
H44A H 0.4648 0.2812 0.0977 0.120 Uiso 1 1 calc R . .
H44B H 0.4953 0.2725 0.0273 0.120 Uiso 1 1 calc R . .
H44C H 0.5471 0.2242 0.0861 0.120 Uiso 1 1 calc R . .
C45 C 0.3588(4) -0.0507(4) -0.0931(3) 0.0679(17) Uani 1 1 d . . .
H45A H 0.3034 -0.0969 -0.1025 0.102 Uiso 1 1 calc R . .
H45B H 0.4190 -0.0740 -0.0774 0.102 Uiso 1 1 calc R . .
H45C H 0.3609 -0.0267 -0.1344 0.102 Uiso 1 1 calc R . .
C46 C 0.3545(3) 0.4446(3) 0.4068(3) 0.0442(13) Uani 1 1 d . . .
C47 C 0.3405(3) 0.4068(3) 0.4658(3) 0.0440(13) Uani 1 1 d . . .
C48 C 0.4123(4) 0.3491(3) 0.4808(2) 0.0441(13) Uani 1 1 d . . .
C49 C 0.4708(3) 0.3521(3) 0.4313(2) 0.0414(12) Uani 1 1 d . . .
C50 C 0.4352(4) 0.4111(3) 0.3856(2) 0.0444(13) Uani 1 1 d . . .
C51 C 0.2898(4) 0.5020(3) 0.3702(2) 0.0460(13) Uani 1 1 d . . .
C52 C 0.3297(4) 0.5793(4) 0.3524(3) 0.0509(14) Uani 1 1 d . . .
H52 H 0.3978 0.5973 0.3661 0.061 Uiso 1 1 calc R . .
C53 C 0.2694(5) 0.6308(4) 0.3142(3) 0.0582(15) Uani 1 1 d . . .
C54 C 0.1674(5) 0.6025(5) 0.2958(3) 0.0700(18) Uani 1 1 d . . .
H54 H 0.1263 0.6367 0.2713 0.084 Uiso 1 1 calc R . .
C55 C 0.1244(4) 0.5246(5) 0.3126(3) 0.0630(16) Uani 1 1 d . . .
C56 C 0.1868(4) 0.4765(4) 0.3498(3) 0.0548(15) Uani 1 1 d . . .
H56 H 0.1597 0.4250 0.3620 0.066 Uiso 1 1 calc R . .
C57 C 0.3156(5) 0.7133(5) 0.2959(4) 0.095(2) Uani 1 1 d . . .
H57A H 0.2648 0.7416 0.2708 0.142 Uiso 1 1 calc R . .
H57B H 0.3605 0.6991 0.2679 0.142 Uiso 1 1 calc R . .
H57C H 0.3513 0.7521 0.3372 0.142 Uiso 1 1 calc R . .
C58 C 0.0146(4) 0.4966(5) 0.2900(3) 0.098(2) Uani 1 1 d . . .
H58A H -0.0155 0.5393 0.2650 0.147 Uiso 1 1 calc R . .
H58B H -0.0117 0.4923 0.3296 0.147 Uiso 1 1 calc R . .
H58C H 0.0006 0.4404 0.2608 0.147 Uiso 1 1 calc R . .
C59 C 0.2580(3) 0.4202(3) 0.4994(2) 0.0432(13) Uani 1 1 d . . .
C60 C 0.2354(3) 0.5048(3) 0.5157(2) 0.0429(13) Uani 1 1 d . . .
H60 H 0.2740 0.5530 0.5070 0.051 Uiso 1 1 calc R . .
C61 C 0.1564(4) 0.5179(4) 0.5445(3) 0.0522(14) Uani 1 1 d . . .
C62 C 0.0999(4) 0.4460(4) 0.5565(3) 0.0639(16) Uani 1 1 d . . .
H62 H 0.0454 0.4545 0.5744 0.077 Uiso 1 1 calc R . .
C63 C 0.1208(4) 0.3612(4) 0.5430(3) 0.0591(15) Uani 1 1 d . . .
C64 C 0.1994(4) 0.3500(4) 0.5139(3) 0.0569(15) Uani 1 1 d . . .
H64 H 0.2138 0.2933 0.5035 0.068 Uiso 1 1 calc R . .
C65 C 0.1365(4) 0.6098(4) 0.5630(3) 0.0778(19) Uani 1 1 d . . .
H65A H 0.1835 0.6507 0.5504 0.117 Uiso 1 1 calc R . .
H65B H 0.1426 0.6224 0.6117 0.117 Uiso 1 1 calc R . .
H65C H 0.0706 0.6153 0.5389 0.117 Uiso 1 1 calc R . .
C66 C 0.0609(5) 0.2843(4) 0.5583(4) 0.097(2) Uani 1 1 d . . .
H66A H 0.0098 0.3039 0.5787 0.146 Uiso 1 1 calc R . .
H66B H 0.1029 0.2550 0.5898 0.146 Uiso 1 1 calc R . .
H66C H 0.0312 0.2442 0.5165 0.146 Uiso 1 1 calc R . .
C67 C 0.4156(4) 0.2925(3) 0.5345(3) 0.0443(13) Uani 1 1 d . . .
C68 C 0.4103(4) 0.3250(3) 0.6004(3) 0.0510(14) Uani 1 1 d . . .
H68 H 0.4099 0.3851 0.6117 0.061 Uiso 1 1 calc R . .
C69 C 0.4055(4) 0.2724(4) 0.6505(3) 0.0555(15) Uani 1 1 d . . .
C70 C 0.4060(4) 0.1833(4) 0.6328(3) 0.0632(16) Uani 1 1 d . . .
H70 H 0.4022 0.1468 0.6655 0.076 Uiso 1 1 calc R . .
C71 C 0.4119(4) 0.1468(4) 0.5685(3) 0.0638(16) Uani 1 1 d . . .
C72 C 0.4170(4) 0.2021(4) 0.5200(3) 0.0541(14) Uani 1 1 d . . .
H72 H 0.4215 0.1781 0.4764 0.065 Uiso 1 1 calc R . .
C73 C 0.3997(6) 0.3122(4) 0.7211(3) 0.087(2) Uani 1 1 d . . .
H73A H 0.4017 0.3747 0.7235 0.130 Uiso 1 1 calc R . .
H73B H 0.4548 0.3001 0.7548 0.130 Uiso 1 1 calc R . .
H73C H 0.3389 0.2872 0.7302 0.130 Uiso 1 1 calc R . .
C74 C 0.4157(6) 0.0501(4) 0.5514(4) 0.103(3) Uani 1 1 d . . .
H74A H 0.4203 0.0365 0.5046 0.155 Uiso 1 1 calc R . .
H74B H 0.3566 0.0169 0.5571 0.155 Uiso 1 1 calc R . .
H74C H 0.4726 0.0349 0.5816 0.155 Uiso 1 1 calc R . .
C75 C 0.5440(3) 0.2917(3) 0.4216(3) 0.0422(13) Uani 1 1 d . . .
C76 C 0.6147(4) 0.2746(3) 0.4762(3) 0.0460(13) Uani 1 1 d . . .
H76 H 0.6188 0.3036 0.5203 0.055 Uiso 1 1 calc R . .
C77 C 0.6805(4) 0.2146(3) 0.4671(3) 0.0533(14) Uani 1 1 d . . .
C78 C 0.6736(4) 0.1719(3) 0.4016(3) 0.0549(15) Uani 1 1 d . . .
H78 H 0.7164 0.1316 0.3950 0.066 Uiso 1 1 calc R . .
C79 C 0.6044(4) 0.1878(3) 0.3458(3) 0.0559(15) Uani 1 1 d . . .
C80 C 0.5400(4) 0.2454(3) 0.3565(3) 0.0475(13) Uani 1 1 d . . .
H80 H 0.4917 0.2541 0.3191 0.057 Uiso 1 1 calc R . .
C81 C 0.7548(5) 0.1964(4) 0.5277(3) 0.0774(19) Uani 1 1 d . . .
H81A H 0.7488 0.2319 0.5688 0.116 Uiso 1 1 calc R . .
H81B H 0.8204 0.2103 0.5214 0.116 Uiso 1 1 calc R . .
H81C H 0.7427 0.1353 0.5318 0.116 Uiso 1 1 calc R . .
C82 C 0.5979(5) 0.1417(4) 0.2741(3) 0.091(2) Uani 1 1 d . . .
H82A H 0.5452 0.1599 0.2421 0.136 Uiso 1 1 calc R . .
H82B H 0.5851 0.0791 0.2726 0.136 Uiso 1 1 calc R . .
H82C H 0.6595 0.1567 0.2618 0.136 Uiso 1 1 calc R . .
C83 C 0.4706(4) 0.4262(3) 0.3235(2) 0.0403(12) Uani 1 1 d . . .
C84 C 0.5706(4) 0.4412(3) 0.3246(3) 0.0450(13) Uani 1 1 d . . .
H84 H 0.6173 0.4451 0.3661 0.054 Uiso 1 1 calc R . .
C85 C 0.6027(4) 0.4503(3) 0.2658(3) 0.0510(14) Uani 1 1 d . . .
C86 C 0.5321(4) 0.4457(3) 0.2040(3) 0.0561(15) Uani 1 1 d . . .
H86 H 0.5530 0.4510 0.1639 0.067 Uiso 1 1 calc R . .
C87 C 0.4320(4) 0.4334(3) 0.2010(3) 0.0492(14) Uani 1 1 d . . .
C88 C 0.4034(4) 0.4227(3) 0.2608(3) 0.0492(14) Uani 1 1 d . . .
H88 H 0.3360 0.4126 0.2590 0.059 Uiso 1 1 calc R . .
C89 C 0.7126(4) 0.4662(4) 0.2688(3) 0.0726(18) Uani 1 1 d . . .
H89A H 0.7217 0.4726 0.2239 0.109 Uiso 1 1 calc R . .
H89B H 0.7426 0.4170 0.2838 0.109 Uiso 1 1 calc R . .
H89C H 0.7431 0.5188 0.3006 0.109 Uiso 1 1 calc R . .
C90 C 0.3562(5) 0.4306(4) 0.1350(3) 0.0799(19) Uani 1 1 d . . .
H90A H 0.2910 0.4216 0.1429 0.120 Uiso 1 1 calc R . .
H90B H 0.3631 0.3831 0.1016 0.120 Uiso 1 1 calc R . .
H90C H 0.3661 0.4852 0.1180 0.120 Uiso 1 1 calc R . .
C91 C 0.2979(7) 0.0973(7) 0.3150(4) 0.148(5) Uani 1 1 d . . .
H91A H 0.3667 0.1131 0.3404 0.178 Uiso 1 1 calc R . .
H91B H 0.2843 0.0350 0.2965 0.178 Uiso 1 1 calc R . .
C92 C 0.2263(7) 0.1248(8) 0.3577(4) 0.154(5) Uani 1 1 d . . .
H92A H 0.1686 0.0801 0.3487 0.185 Uiso 1 1 calc R . .
H92B H 0.2583 0.1337 0.4065 0.185 Uiso 1 1 calc R . .
C93 C 0.1992(15) 0.2030(8) 0.3381(10) 0.298(14) Uani 1 1 d . . .
H93A H 0.2374 0.2491 0.3747 0.358 Uiso 1 1 calc R . .
H93B H 0.1307 0.2016 0.3408 0.358 Uiso 1 1 calc R . .
C94 C 0.2038(15) 0.2348(8) 0.2765(11) 0.313(14) Uani 1 1 d . . .
H94A H 0.2405 0.2936 0.2832 0.375 Uiso 1 1 calc R . .
H94B H 0.1400 0.2298 0.2441 0.375 Uiso 1 1 calc R . .
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C91 O1 C94 117.8(9) . . ?
C91 O1 Li2 122.4(8) . . ?
C94 O1 Li2 92.7(10) . . ?
C5 Li1 C5 180.0(3) . 2 ?
C5 Li1 C4 145.28(15) . 2 ?
C5 Li1 C4 34.72(15) 2 2 ?
C5 Li1 C4 34.72(15) . . ?
C5 Li1 C4 145.28(15) 2 . ?
C4 Li1 C4 180.0(3) 2 . ?
C5 Li1 C3 57.28(15) . . ?
C5 Li1 C3 122.72(15) 2 . ?
C4 Li1 C3 145.53(15) 2 . ?
C4 Li1 C3 34.47(15) . . ?
C5 Li1 C3 122.72(15) . 2 ?
C5 Li1 C3 57.28(15) 2 2 ?
C4 Li1 C3 34.47(15) 2 2 ?
C4 Li1 C3 145.53(15) . 2 ?
C3 Li1 C3 180.0(3) . 2 ?
C5 Li1 C2 56.72(15) . . ?
C5 Li1 C2 123.28(15) 2 . ?
C4 Li1 C2 123.07(16) 2 . ?
C4 Li1 C2 56.93(16) . . ?
C3 Li1 C2 34.20(15) . . ?
C3 Li1 C2 145.80(15) 2 . ?
C5 Li1 C2 123.28(15) . 2 ?
C5 Li1 C2 56.72(15) 2 2 ?
C4 Li1 C2 56.93(16) 2 2 ?
C4 Li1 C2 123.07(16) . 2 ?
C3 Li1 C2 145.80(15) . 2 ?
C3 Li1 C2 34.20(15) 2 2 ?
C2 Li1 C2 180.0(2) . 2 ?
C5 Li1 C1 145.94(15) . 2 ?
C5 Li1 C1 34.06(15) 2 2 ?
C4 Li1 C1 57.13(16) 2 2 ?
C4 Li1 C1 122.87(16) . 2 ?
C3 Li1 C1 122.98(16) . 2 ?
C3 Li1 C1 57.02(16) 2 2 ?
C2 Li1 C1 145.88(15) . 2 ?
C2 Li1 C1 34.12(15) 2 2 ?
C5 Li1 C1 34.06(15) . . ?
C5 Li1 C1 145.94(15) 2 . ?
C4 Li1 C1 122.87(16) 2 . ?
C4 Li1 C1 57.13(16) . . ?
C3 Li1 C1 57.02(16) . . ?
C3 Li1 C1 122.98(16) 2 . ?
C2 Li1 C1 34.12(15) . . ?
C2 Li1 C1 145.88(15) 2 . ?
C1 Li1 C1 180.0(3) 2 . ?
C47 Li2 C47 180.0(3) 2_666 . ?
C47 Li2 C46 34.42(16) 2_666 2_666 ?
C47 Li2 C46 145.58(16) . 2_666 ?
C47 Li2 C46 145.58(16) 2_666 . ?
C47 Li2 C46 34.42(16) . . ?
C46 Li2 C46 180.000(1) 2_666 . ?
C47 Li2 C50 56.72(16) 2_666 2_666 ?
C47 Li2 C50 123.28(16) . 2_666 ?
C46 Li2 C50 33.90(15) 2_666 2_666 ?
C46 Li2 C50 146.11(15) . 2_666 ?
C47 Li2 C50 123.28(16) 2_666 . ?
C47 Li2 C50 56.72(16) . . ?
C46 Li2 C50 146.10(15) 2_666 . ?
C46 Li2 C50 33.89(15) . . ?
C50 Li2 C50 180.000(1) 2_666 . ?
C47 Li2 C48 34.04(16) 2_666 2_666 ?
C47 Li2 C48 145.96(16) . 2_666 ?
C46 Li2 C48 56.72(16) 2_666 2_666 ?
C46 Li2 C48 123.28(16) . 2_666 ?
C50 Li2 C48 56.61(16) 2_666 2_666 ?
C50 Li2 C48 123.39(16) . 2_666 ?
C47 Li2 C48 145.96(16) 2_666 . ?
C47 Li2 C48 34.04(16) . . ?
C46 Li2 C48 123.28(16) 2_666 . ?
C46 Li2 C48 56.72(16) . . ?
C50 Li2 C48 123.39(16) 2_666 . ?
C50 Li2 C48 56.61(16) . . ?
C48 Li2 C48 180.000(1) 2_666 . ?
C47 Li2 C49 56.28(15) 2_666 2_666 ?
C47 Li2 C49 123.72(15) . 2_666 ?
C46 Li2 C49 56.19(16) 2_666 2_666 ?
C46 Li2 C49 123.81(16) . 2_666 ?
C50 Li2 C49 33.89(15) 2_666 2_666 ?
C50 Li2 C49 146.11(15) . 2_666 ?
C48 Li2 C49 33.86(15) 2_666 2_666 ?
C48 Li2 C49 146.14(15) . 2_666 ?
C47 Li2 C49 123.72(15) 2_666 . ?
C47 Li2 C49 56.28(15) . . ?
C46 Li2 C49 123.81(16) 2_666 . ?
C46 Li2 C49 56.19(16) . . ?
C50 Li2 C49 146.11(15) 2_666 . ?
C50 Li2 C49 33.89(15) . . ?
C48 Li2 C49 146.14(15) 2_666 . ?
C48 Li2 C49 33.86(15) . . ?
C49 Li2 C49 180.00(12) 2_666 . ?
O1 Li2 C1 143.1(11) . . ?
O1 Li2 C5 147.9(11) . . ?
C1 Li2 C5 37.7(4) . . ?
O1 Li2 C2 144.2(11) . . ?
C1 Li2 C2 37.9(4) . . ?
C5 Li2 C2 62.3(5) . . ?
O1 Li2 C4 151.1(11) . . ?
C1 Li2 C4 62.8(6) . . ?
C5 Li2 C4 37.3(4) . . ?
C2 Li2 C4 61.7(5) . . ?
O1 Li2 C3 148.5(11) . . ?
C1 Li2 C3 62.8(5) . . ?
C5 Li2 C3 62.0(5) . . ?
C2 Li2 C3 37.0(3) . . ?
C4 Li2 C3 36.7(3) . . ?
O1 Li2 C94 41.5(6) . . ?
C1 Li2 C94 167.5(11) . . ?
C5 Li2 C94 149.0(10) . . ?
C2 Li2 C94 130.0(10) . . ?
C4 Li2 C94 117.1(9) . . ?
C3 Li2 C94 109.1(9) . . ?
C93 Li2' C94 38.4(8) . . ?
C93 Li2' C49 156.3(10) . . ?
C94 Li2' C49 152.6(11) . . ?
C93 Li2' C50 164.8(11) . . ?
C94 Li2' C50 126.8(9) . . ?
C49 Li2' C50 37.4(3) . . ?
C93 Li2' C48 132.5(11) . . ?
C94 Li2' C48 170.1(11) . . ?
C49 Li2' C48 37.0(3) . . ?
C50 Li2' C48 61.9(5) . . ?
C93 Li2' C46 139.6(10) . . ?
C94 Li2' C46 122.1(8) . . ?
C49 Li2' C46 61.3(5) . . ?
C50 Li2' C46 36.6(3) . . ?
C48 Li2' C46 61.0(5) . . ?
C93 Li2' C47 126.0(11) . . ?
C94 Li2' C47 140.2(10) . . ?
C49 Li2' C47 60.9(5) . . ?
C50 Li2' C47 61.0(5) . . ?
C48 Li2' C47 36.2(3) . . ?
C46 Li2' C47 36.3(3) . . ?
C93 Li2' C92 28.8(5) . . ?
C94 Li2' C92 59.5(6) . . ?
C49 Li2' C92 127.5(8) . . ?
C50 Li2' C92 160.7(9) . . ?
C48 Li2' C92 114.1(7) . . ?
C46 Li2' C92 160.8(9) . . ?
C47 Li2' C92 128.3(8) . . ?
C5 C1 C2 107.4(4) . . ?
C5 C1 C6 125.6(4) . . ?
C2 C1 C6 126.8(4) . . ?
C5 C1 Li2 72.3(6) . . ?
C2 C1 Li2 73.0(5) . . ?
C6 C1 Li2 115.9(6) . . ?
C5 C1 Li1 71.2(3) . . ?
C2 C1 Li1 72.7(3) . . ?
C6 C1 Li1 125.9(3) . . ?
Li2 C1 Li1 118.1(5) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 C14 124.9(4) . . ?
C1 C2 C14 125.9(4) . . ?
C3 C2 Li2 73.5(6) . . ?
C1 C2 Li2 69.2(6) . . ?
C14 C2 Li2 116.6(6) . . ?
C3 C2 Li1 72.6(3) . . ?
C1 C2 Li1 73.2(3) . . ?
C14 C2 Li1 127.0(3) . . ?
Li2 C2 Li1 116.4(6) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 C22 126.2(4) . . ?
C4 C3 C22 125.6(4) . . ?
C2 C3 Li2 69.5(5) . . ?
C4 C3 Li2 71.0(6) . . ?
C22 C3 Li2 116.8(6) . . ?
C2 C3 Li1 73.2(3) . . ?
C4 C3 Li1 71.7(3) . . ?
C22 C3 Li1 128.6(3) . . ?
Li2 C3 Li1 114.7(5) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C30 125.7(4) . . ?
C3 C4 C30 126.4(4) . . ?
C5 C4 Li2 69.2(6) . . ?
C3 C4 Li2 72.3(5) . . ?
C30 C4 Li2 120.9(6) . . ?
C5 C4 Li1 72.4(3) . . ?
C3 C4 Li1 73.8(3) . . ?
C30 C4 Li1 122.7(3) . . ?
Li2 C4 Li1 116.4(5) . . ?
C1 C5 C4 108.8(4) . . ?
C1 C5 C38 124.3(4) . . ?
C4 C5 C38 126.6(4) . . ?
C1 C5 Li2 70.0(6) . . ?
C4 C5 Li2 73.5(6) . . ?
C38 C5 Li2 117.7(6) . . ?
C1 C5 Li1 74.8(3) . . ?
C4 C5 Li1 72.9(3) . . ?
C38 C5 Li1 123.3(3) . . ?
Li2 C5 Li1 118.9(5) . . ?
C7 C6 C11 117.7(4) . . ?
C7 C6 C1 122.3(4) . . ?
C11 C6 C1 119.9(4) . . ?
C6 C7 C8 121.8(5) . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C12 121.2(5) . . ?
C9 C8 C12 120.3(5) . . ?
C10 C9 C8 121.1(5) . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 C13 121.7(5) . . ?
C9 C10 C13 119.8(5) . . ?
C10 C11 C6 122.4(5) . . ?
C15 C14 C19 118.2(5) . . ?
C15 C14 C2 121.4(4) . . ?
C19 C14 C2 120.3(4) . . ?
C14 C15 C16 122.7(5) . . ?
C15 C16 C17 117.2(5) . . ?
C15 C16 C20 122.0(5) . . ?
C17 C16 C20 120.8(5) . . ?
C18 C17 C16 122.0(5) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C21 120.7(5) . . ?
C19 C18 C21 121.0(5) . . ?
C14 C19 C18 121.7(5) . . ?
C27 C22 C23 117.5(5) . . ?
C27 C22 C3 121.2(5) . . ?
C23 C22 C3 121.2(5) . . ?
C24 C23 C22 121.5(6) . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 C28 121.0(6) . . ?
C23 C24 C28 119.0(7) . . ?
C24 C25 C26 120.9(5) . . ?
C27 C26 C25 117.4(6) . . ?
C27 C26 C29 121.6(6) . . ?
C25 C26 C29 121.0(6) . . ?
C22 C27 C26 122.7(5) . . ?
C35 C30 C31 117.9(4) . . ?
C35 C30 C4 121.4(4) . . ?
C31 C30 C4 120.7(4) . . ?
C32 C31 C30 122.5(5) . . ?
C31 C32 C33 117.9(5) . . ?
C31 C32 C36 120.3(5) . . ?
C33 C32 C36 121.8(5) . . ?
C34 C33 C32 121.1(5) . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 C37 121.2(5) . . ?
C35 C34 C37 118.9(5) . . ?
C30 C35 C34 120.6(5) . . ?
C43 C38 C39 117.6(4) . . ?
C43 C38 C5 120.8(4) . . ?
C39 C38 C5 121.5(4) . . ?
C40 C39 C38 122.0(5) . . ?
C39 C40 C41 117.7(5) . . ?
C39 C40 C44 120.5(5) . . ?
C41 C40 C44 121.8(5) . . ?
C42 C41 C40 122.4(5) . . ?
C41 C42 C43 117.6(5) . . ?
C41 C42 C45 122.2(5) . . ?
C43 C42 C45 120.2(5) . . ?
C38 C43 C42 122.6(5) . . ?
C50 C46 C47 108.2(4) . . ?
C50 C46 C51 125.7(4) . . ?
C47 C46 C51 125.8(4) . . ?
C50 C46 Li2' 70.0(5) . . ?
C47 C46 Li2' 72.8(5) . . ?
C51 C46 Li2' 118.6(5) . . ?
C50 C46 Li2 74.0(3) . . ?
C47 C46 Li2 72.6(3) . . ?
C51 C46 Li2 123.7(3) . . ?
Li2' C46 Li2 117.7(5) . . ?
C48 C47 C46 108.2(4) . . ?
C48 C47 C59 127.3(4) . . ?
C46 C47 C59 124.2(4) . . ?
C48 C47 Li2' 70.5(5) . . ?
C46 C47 Li2' 70.9(5) . . ?
C59 C47 Li2' 119.7(5) . . ?
C48 C47 Li2 74.2(3) . . ?
C46 C47 Li2 73.0(3) . . ?
C59 C47 Li2 123.4(3) . . ?
Li2' C47 Li2 116.9(5) . . ?
C49 C48 C47 107.4(4) . . ?
C49 C48 C67 128.5(4) . . ?
C47 C48 C67 123.9(4) . . ?
C49 C48 Li2' 69.5(5) . . ?
C47 C48 Li2' 73.3(5) . . ?
C67 C48 Li2' 118.5(6) . . ?
C49 C48 Li2 73.4(3) . . ?
C47 C48 Li2 71.8(3) . . ?
C67 C48 Li2 124.5(3) . . ?
Li2' C48 Li2 117.1(5) . . ?
C48 C49 C50 108.7(4) . . ?
C48 C49 C75 124.9(4) . . ?
C50 C49 C75 125.6(4) . . ?
C48 C49 Li2' 73.5(5) . . ?
C50 C49 Li2' 72.0(5) . . ?
C75 C49 Li2' 112.5(6) . . ?
C48 C49 Li2 72.8(3) . . ?
C50 C49 Li2 72.7(3) . . ?
C75 C49 Li2 128.7(3) . . ?
Li2' C49 Li2 118.8(5) . . ?
C46 C50 C49 107.5(4) . . ?
C46 C50 C83 127.1(4) . . ?
C49 C50 C83 125.1(4) . . ?
C46 C50 Li2' 73.5(6) . . ?
C49 C50 Li2' 70.7(5) . . ?
C83 C50 Li2' 116.7(6) . . ?
C46 C50 Li2 72.1(3) . . ?
C49 C50 Li2 73.4(3) . . ?
C83 C50 Li2 124.8(3) . . ?
Li2' C50 Li2 118.5(5) . . ?
C52 C51 C56 118.5(5) . . ?
C52 C51 C46 121.2(5) . . ?
C56 C51 C46 120.3(5) . . ?
C51 C52 C53 121.3(5) . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 C57 122.9(5) . . ?
C52 C53 C57 119.5(6) . . ?
C53 C54 C55 122.6(5) . . ?
C56 C55 C54 117.3(5) . . ?
C56 C55 C58 122.5(6) . . ?
C54 C55 C58 120.2(6) . . ?
C55 C56 C51 122.6(6) . . ?
C64 C59 C60 117.8(5) . . ?
C64 C59 C47 121.7(4) . . ?
C60 C59 C47 120.4(4) . . ?
C61 C60 C59 121.1(5) . . ?
C62 C61 C60 118.6(5) . . ?
C62 C61 C65 122.0(5) . . ?
C60 C61 C65 119.3(5) . . ?
C61 C62 C63 122.5(5) . . ?
C64 C63 C62 117.6(5) . . ?
C64 C63 C66 120.4(5) . . ?
C62 C63 C66 122.0(5) . . ?
C63 C64 C59 122.3(5) . . ?
C68 C67 C72 116.5(5) . . ?
C68 C67 C48 121.7(4) . . ?
C72 C67 C48 121.6(5) . . ?
C67 C68 C69 123.2(5) . . ?
C70 C69 C68 117.5(5) . . ?
C70 C69 C73 122.1(5) . . ?
C68 C69 C73 120.4(5) . . ?
C71 C70 C69 122.3(5) . . ?
C70 C71 C72 118.2(5) . . ?
C70 C71 C74 121.0(5) . . ?
C72 C71 C74 120.8(6) . . ?
C71 C72 C67 122.3(5) . . ?
C76 C75 C80 116.8(4) . . ?
C76 C75 C49 122.2(4) . . ?
C80 C75 C49 120.9(4) . . ?
C75 C76 C77 121.9(5) . . ?
C78 C77 C76 118.6(5) . . ?
C78 C77 C81 121.1(5) . . ?
C76 C77 C81 120.3(5) . . ?
C77 C78 C79 121.2(5) . . ?
C80 C79 C78 118.8(5) . . ?
C80 C79 C82 120.1(5) . . ?
C78 C79 C82 121.0(5) . . ?
C79 C80 C75 122.7(5) . . ?
C84 C83 C88 117.3(4) . . ?
C84 C83 C50 122.3(4) . . ?
C88 C83 C50 120.4(4) . . ?
C85 C84 C83 121.8(5) . . ?
C84 C85 C86 118.7(5) . . ?
C84 C85 C89 120.4(5) . . ?
C86 C85 C89 120.9(5) . . ?
C87 C86 C85 121.4(5) . . ?
C88 C87 C86 117.9(5) . . ?
C88 C87 C90 120.7(5) . . ?
C86 C87 C90 121.4(5) . . ?
C87 C88 C83 123.0(5) . . ?
O1 C91 C92 96.7(9) . . ?
C93 C92 C91 106.0(12) . . ?
C93 C92 Li2' 43.6(9) . . ?
C91 C92 Li2' 88.2(6) . . ?
C92 C93 C94 127.7(19) . . ?
C92 C93 Li2' 107.5(12) . . ?
C94 C93 Li2' 80.4(14) . . ?
C93 C94 O1 87.6(11) . . ?
C93 C94 Li2' 61.2(11) . . ?
O1 C94 Li2' 92.7(9) . . ?
C93 C94 Li2 111.8(10) . . ?
O1 C94 Li2 45.8(7) . . ?
Li2' C94 Li2 138.2(11) . . ?
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
O1 C91 1.521(12) . ?
O1 C94 1.67(2) . ?
O1 Li2 1.80(2) . ?
Li1 C5 2.397(5) . ?
Li1 C5 2.397(5) 2 ?
Li1 C4 2.403(5) 2 ?
Li1 C4 2.403(5) . ?
Li1 C3 2.431(5) . ?
Li1 C3 2.431(5) 2 ?
Li1 C2 2.438(5) . ?
Li1 C2 2.438(5) 2 ?
Li1 C1 2.444(5) 2 ?
Li1 C1 2.444(5) . ?
Li2 C47 2.421(5) 2_666 ?
Li2 C47 2.421(5) . ?
Li2 C46 2.427(5) 2_666 ?
Li2 C46 2.427(5) . ?
Li2 C50 2.452(5) 2_666 ?
Li2 C50 2.452(5) . ?
Li2 C48 2.453(5) 2_666 ?
Li2 C48 2.453(5) . ?
Li2 C49 2.461(5) 2_666 ?
Li2 C49 2.461(5) . ?
Li2 C1 2.18(2) . ?
Li2 C5 2.21(2) . ?
Li2 C2 2.231(18) . ?
Li2 C4 2.27(2) . ?
Li2 C3 2.283(19) . ?
Li2 C94 2.52(3) . ?
Li2' C93 1.99(2) . ?
Li2' C94 2.23(2) . ?
Li2' C49 2.227(17) . ?
Li2' C50 2.244(18) . ?
Li2' C48 2.279(17) . ?
Li2' C46 2.289(19) . ?
Li2' C47 2.316(19) . ?
Li2' C92 2.74(2) . ?
C1 C5 1.419(6) . ?
C1 C2 1.432(6) . ?
C1 C6 1.472(6) . ?
C2 C3 1.432(6) . ?
C2 C14 1.509(6) . ?
C3 C4 1.433(6) . ?
C3 C22 1.480(7) . ?
C4 C5 1.432(6) . ?
C4 C30 1.491(6) . ?
C5 C38 1.485(6) . ?
C6 C7 1.384(7) . ?
C6 C11 1.400(7) . ?
C7 C8 1.386(7) . ?
C8 C9 1.409(7) . ?
C8 C12 1.504(8) . ?
C9 C10 1.380(7) . ?
C10 C11 1.380(6) . ?
C10 C13 1.501(7) . ?
C14 C15 1.372(6) . ?
C14 C19 1.382(6) . ?
C15 C16 1.386(7) . ?
C16 C17 1.396(7) . ?
C16 C20 1.514(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.389(7) . ?
C18 C21 1.511(7) . ?
C22 C27 1.386(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.374(8) . ?
C24 C25 1.368(9) . ?
C24 C28 1.519(9) . ?
C25 C26 1.402(9) . ?
C26 C27 1.384(7) . ?
C26 C29 1.497(8) . ?
C30 C35 1.388(7) . ?
C30 C31 1.395(7) . ?
C31 C32 1.368(7) . ?
C32 C33 1.409(7) . ?
C32 C36 1.509(7) . ?
C33 C34 1.359(7) . ?
C34 C35 1.396(7) . ?
C34 C37 1.528(8) . ?
C38 C43 1.380(6) . ?
C38 C39 1.400(6) . ?
C39 C40 1.370(6) . ?
C40 C41 1.401(7) . ?
C40 C44 1.521(7) . ?
C41 C42 1.374(7) . ?
C42 C43 1.384(7) . ?
C42 C45 1.513(7) . ?
C46 C50 1.423(6) . ?
C46 C47 1.435(7) . ?
C46 C51 1.485(7) . ?
C47 C48 1.427(7) . ?
C47 C59 1.485(6) . ?
C48 C49 1.431(6) . ?
C48 C67 1.476(7) . ?
C49 C50 1.432(7) . ?
C49 C75 1.491(6) . ?
C50 C83 1.483(7) . ?
C51 C52 1.386(7) . ?
C51 C56 1.403(7) . ?
C52 C53 1.401(7) . ?
C53 C54 1.395(8) . ?
C53 C57 1.493(8) . ?
C54 C55 1.402(9) . ?
C55 C56 1.370(7) . ?
C55 C58 1.497(8) . ?
C59 C64 1.389(7) . ?
C59 C60 1.398(7) . ?
C60 C61 1.382(7) . ?
C61 C62 1.372(7) . ?
C61 C65 1.498(7) . ?
C62 C63 1.383(8) . ?
C63 C64 1.377(7) . ?
C63 C66 1.484(8) . ?
C67 C68 1.382(7) . ?
C67 C72 1.396(7) . ?
C68 C69 1.387(7) . ?
C69 C70 1.380(7) . ?
C69 C73 1.502(7) . ?
C70 C71 1.373(8) . ?
C71 C72 1.389(7) . ?
C71 C74 1.504(8) . ?
C75 C76 1.381(6) . ?
C75 C80 1.401(6) . ?
C76 C77 1.405(7) . ?
C77 C78 1.377(7) . ?
C77 C81 1.498(7) . ?
C78 C79 1.381(7) . ?
C79 C80 1.369(7) . ?
C79 C82 1.509(8) . ?
C83 C84 1.388(6) . ?
C83 C88 1.389(7) . ?
C84 C85 1.378(7) . ?
C85 C86 1.395(7) . ?
C85 C89 1.517(7) . ?
C86 C87 1.379(7) . ?
C87 C88 1.377(7) . ?
C87 C90 1.499(7) . ?
C91 C92 1.523(13) . ?
C92 C93 1.388(15) . ?
C93 C94 1.41(3) . ?
