#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:19:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180257 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/43/7114322.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_7114322
loop_
_publ_author_name
'Chan, Hoi-Shan'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and structural characterization of imido--lanthanide complexes
 with a metal--nitrogen multiple bond
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              652
_journal_paper_doi               10.1039/b110793c
_journal_year                    2002
_chemical_formula_sum            'C91 H139 Li2 N6 Na2 O4 Yb2'
_chemical_formula_weight         1787.02
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.839(4)
_cell_length_b                   22.603(5)
_cell_length_c                   25.919(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10429(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+24.8733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                10143
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110793c.txt
_cod_data_source_block           complex_2.(0.5C6H6)
_cod_original_cell_volume        10428(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb1 Yb 0.075061(11) 0.212709(8) 0.653207(9) 0.06638(6) Uani 1 1 d .
Yb2 Yb -0.097514(11) 0.268887(9) 0.658355(9) 0.06777(7) Uani 1 1 d .
Na1 Na 0.18182(12) 0.32355(9) 0.59109(9) 0.1019(8) Uani 1 1 d .
Na2 Na -0.21763(12) 0.16672(10) 0.58328(9) 0.1017(8) Uani 1 1 d .
Li1 Li 0.2172(4) 0.1563(4) 0.6683(4) 0.088(3) Uani 1 1 d .
Li2 Li -0.2376(4) 0.3136(5) 0.6825(4) 0.099(3) Uani 1 1 d .
N1 N 0.01527(19) 0.30357(14) 0.65502(14) 0.0627(11) Uani 1 1 d .
C1 C 0.0604(3) 0.35297(19) 0.6500(2) 0.095(2) Uani 1 1 d .
C2 C 0.0543(3) 0.3895(2) 0.6067(2) 0.094(2) Uani 1 1 d .
C3 C 0.1028(3) 0.4377(2) 0.6016(3) 0.113(2) Uani 1 1 d .
H3A H 0.0993 0.4595 0.5711 0.135 Uiso 1 1 calc R
C4 C 0.1539(3) 0.4530(2) 0.6390(3) 0.113(2) Uani 1 1 d .
H4A H 0.1828 0.4869 0.6358 0.135 Uiso 1 1 calc R
C5 C 0.1630(3) 0.4181(2) 0.6823(3) 0.107(2) Uani 1 1 d .
H5A H 0.1996 0.4279 0.7081 0.129 Uiso 1 1 calc R
C6 C 0.1184(3) 0.3683(2) 0.6883(2) 0.0798(17) Uani 1 1 d .
C7 C -0.0032(3) 0.3730(2) 0.5624(2) 0.095(2) Uani 1 1 d .
H7A H -0.0472 0.3561 0.5777 0.114 Uiso 1 1 calc R
C8 C -0.0291(4) 0.4275(2) 0.5310(3) 0.132(3) Uani 1 1 d .
H8A H -0.0656 0.4158 0.5040 0.198 Uiso 1 1 calc R
H8B H 0.0132 0.4453 0.5161 0.198 Uiso 1 1 calc R
H8C H -0.0513 0.4555 0.5533 0.198 Uiso 1 1 calc R
C9 C 0.0257(4) 0.3278(3) 0.5266(2) 0.116(2) Uani 1 1 d .
H9A H 0.0410 0.2931 0.5459 0.174 Uiso 1 1 calc R
H9B H 0.0679 0.3437 0.5101 0.174 Uiso 1 1 calc R
H9C H -0.0133 0.3176 0.5008 0.174 Uiso 1 1 calc R
C10 C 0.1281(3) 0.3355(3) 0.7417(2) 0.108(2) Uani 1 1 d .
H10A H 0.1224 0.2933 0.7339 0.130 Uiso 1 1 calc R
C11 C 0.2044(4) 0.3420(3) 0.7712(3) 0.149(3) Uani 1 1 d .
H11A H 0.2048 0.3196 0.8027 0.223 Uiso 1 1 calc R
H11B H 0.2134 0.3829 0.7792 0.223 Uiso 1 1 calc R
H11C H 0.2429 0.3275 0.7503 0.223 Uiso 1 1 calc R
C12 C 0.0630(4) 0.3516(4) 0.7751(3) 0.180(4) Uani 1 1 d .
H12A H 0.0161 0.3460 0.7553 0.270 Uiso 1 1 calc R
H12B H 0.0676 0.3922 0.7856 0.270 Uiso 1 1 calc R
H12C H 0.0646 0.3266 0.8051 0.270 Uiso 1 1 calc R
N2 N -0.0462(2) 0.17984(16) 0.65250(17) 0.0806(14) Uani 1 1 d .
C13 C -0.08978(12) 0.12992(9) 0.64288(10) 0.0652(14) Uani 1 1 d G
C14 C -0.08873(17) 0.10237(12) 0.59499(11) 0.0741(16) Uani 1 1 d G
C15 C -0.1341(2) 0.05338(14) 0.58389(15) 0.107(2) Uani 1 1 d G
H15A H -0.1334 0.0350 0.5518 0.129 Uiso 1 1 calc R
C16 C -0.1804(2) 0.03194(13) 0.62069(19) 0.118(3) Uani 1 1 d G
H16A H -0.2108 -0.0008 0.6133 0.142 Uiso 1 1 calc R
C17 C -0.18147(18) 0.05949(14) 0.66858(17) 0.108(2) Uani 1 1 d G
H17A H -0.2125 0.0451 0.6932 0.130 Uiso 1 1 calc R
C18 C -0.13614(16) 0.10847(12) 0.67968(12) 0.091(2) Uani 1 1 d G
C19 C -0.0393(3) 0.1234(2) 0.5535(2) 0.096(2) Uani 1 1 d .
H19A H 0.0084 0.1352 0.5715 0.116 Uiso 1 1 calc R
C20 C -0.0195(4) 0.0762(3) 0.5141(2) 0.131(3) Uani 1 1 d .
H20A H 0.0008 0.0420 0.5320 0.197 Uiso 1 1 calc R
H20B H 0.0170 0.0918 0.4921 0.197 Uiso 1 1 calc R
H20C H -0.0640 0.0652 0.4935 0.197 Uiso 1 1 calc R
C21 C -0.0692(4) 0.1767(2) 0.5272(2) 0.114(2) Uani 1 1 d .
H21A H -0.0354 0.1893 0.5020 0.136 Uiso 1 1 calc R
H21B H -0.0744 0.2077 0.5521 0.136 Uiso 1 1 calc R
H21C H -0.1175 0.1681 0.5102 0.136 Uiso 1 1 calc R
C22 C -0.1335(3) 0.1323(3) 0.7346(2) 0.108(2) Uani 1 1 d .
H22A H -0.1304 0.1754 0.7314 0.129 Uiso 1 1 calc R
C23 C -0.0666(4) 0.1146(5) 0.7685(3) 0.219(5) Uani 1 1 d .
H23A H -0.0217 0.1232 0.7514 0.328 Uiso 1 1 calc R
H23B H -0.0689 0.0729 0.7755 0.328 Uiso 1 1 calc R
H23C H -0.0660 0.1361 0.8004 0.328 Uiso 1 1 calc R
C24 C -0.2075(4) 0.1198(4) 0.7629(3) 0.181(4) Uani 1 1 d .
H24A H -0.2505 0.1293 0.7402 0.272 Uiso 1 1 calc R
H24B H -0.2078 0.1437 0.7935 0.272 Uiso 1 1 calc R
H24C H -0.2092 0.0787 0.7723 0.272 Uiso 1 1 calc R
N3 N 0.1766(2) 0.21909(15) 0.61674(15) 0.0726(13) Uani 1 1 d .
C25 C 0.2446(2) 0.21539(19) 0.58940(18) 0.0700(15) Uani 1 1 d .
C26 C 0.3103(2) 0.2456(2) 0.61068(19) 0.0730(16) Uani 1 1 d .
C27 C 0.3766(3) 0.2385(2) 0.5832(3) 0.105(2) Uani 1 1 d .
H27A H 0.4192 0.2586 0.5963 0.125 Uiso 1 1 calc R
C28 C 0.3842(3) 0.2051(2) 0.5394(2) 0.100(2) Uani 1 1 d .
H28A H 0.4300 0.2020 0.5245 0.120 Uiso 1 1 calc R
C29 C 0.3201(3) 0.1760(2) 0.5185(2) 0.102(2) Uani 1 1 d .
H29A H 0.3214 0.1554 0.4875 0.122 Uiso 1 1 calc R
C30 C 0.2507(3) 0.17822(18) 0.54588(19) 0.0755(16) Uani 1 1 d .
C31 C 0.3142(3) 0.2810(2) 0.6598(2) 0.095(2) Uani 1 1 d .
H31A H 0.2626 0.2861 0.6699 0.114 Uiso 1 1 calc R
C32 C 0.3570(4) 0.2533(3) 0.7031(3) 0.131(3) Uani 1 1 d .
H32A H 0.4096 0.2609 0.7005 0.197 Uiso 1 1 calc R
H32B H 0.3483 0.2114 0.7024 0.197 Uiso 1 1 calc R
H32C H 0.3414 0.2694 0.7350 0.197 Uiso 1 1 calc R
C33 C 0.3450(4) 0.3418(3) 0.6501(3) 0.139(3) Uani 1 1 d .
H33A H 0.3937 0.3457 0.6677 0.209 Uiso 1 1 calc R
H33B H 0.3118 0.3711 0.6628 0.209 Uiso 1 1 calc R
H33C H 0.3489 0.3473 0.6137 0.209 Uiso 1 1 calc R
C34 C 0.1801(3) 0.1481(2) 0.5198(2) 0.096(2) Uani 1 1 d .
H34A H 0.1430 0.1458 0.5460 0.115 Uiso 1 1 calc R
C35 C 0.1462(4) 0.1804(4) 0.4777(3) 0.204(4) Uani 1 1 d .
H35A H 0.1021 0.1600 0.4641 0.306 Uiso 1 1 calc R
H35B H 0.1811 0.1841 0.4512 0.306 Uiso 1 1 calc R
H35C H 0.1326 0.2191 0.4893 0.306 Uiso 1 1 calc R
C36 C 0.2003(5) 0.0835(3) 0.5060(4) 0.216(5) Uani 1 1 d .
H36A H 0.1564 0.0638 0.4910 0.324 Uiso 1 1 calc R
H36B H 0.2184 0.0630 0.5367 0.324 Uiso 1 1 calc R
H36C H 0.2386 0.0837 0.4816 0.324 Uiso 1 1 calc R
N4 N 0.1234(3) 0.1505(2) 0.71037(18) 0.1125(18) Uani 1 1 d .
C37 C 0.1314(3) 0.1032(2) 0.7418(2) 0.0867(18) Uani 1 1 d .
C38 C 0.1471(3) 0.1114(2) 0.7947(2) 0.104(2) Uani 1 1 d .
C39 C 0.1549(4) 0.0650(3) 0.8284(3) 0.148(3) Uani 1 1 d .
H39A H 0.1678 0.0707 0.8634 0.178 Uiso 1 1 calc R
C40 C 0.1419(4) 0.0054(3) 0.8065(3) 0.143(3) Uani 1 1 d .
H40A H 0.1449 -0.0272 0.8284 0.172 Uiso 1 1 calc R
C41 C 0.1256(4) -0.0030(3) 0.7552(3) 0.117(3) Uani 1 1 d .
H41A H 0.1191 -0.0410 0.7419 0.140 Uiso 1 1 calc R
C42 C 0.1190(3) 0.0442(2) 0.7239(2) 0.0943(19) Uani 1 1 d .
C43 C 0.1572(4) 0.1716(3) 0.8171(3) 0.132(3) Uani 1 1 d .
H43A H 0.1472 0.1989 0.7881 0.158 Uiso 1 1 calc R
C44 C 0.1095(6) 0.1883(4) 0.8534(6) 0.319(8) Uani 1 1 d .
H44A H 0.1190 0.2287 0.8630 0.478 Uiso 1 1 calc R
H44B H 0.1172 0.1635 0.8833 0.478 Uiso 1 1 calc R
H44C H 0.0585 0.1843 0.8394 0.478 Uiso 1 1 calc R
C45 C 0.2320(6) 0.1839(4) 0.8362(4) 0.225(5) Uani 1 1 d .
H45A H 0.2351 0.2238 0.8487 0.337 Uiso 1 1 calc R
H45B H 0.2653 0.1788 0.8090 0.337 Uiso 1 1 calc R
H45C H 0.2461 0.1572 0.8640 0.337 Uiso 1 1 calc R
C46 C 0.0976(3) 0.0319(3) 0.6662(2) 0.119(3) Uani 1 1 d .
H46A H 0.0901 0.0696 0.6479 0.143 Uiso 1 1 calc R
C47 C 0.0323(4) -0.0042(3) 0.6568(3) 0.153(4) Uani 1 1 d .
H47A H 0.0225 -0.0095 0.6202 0.230 Uiso 1 1 calc R
H47B H -0.0100 0.0148 0.6708 0.230 Uiso 1 1 calc R
H47C H 0.0405 -0.0420 0.6730 0.230 Uiso 1 1 calc R
C48 C 0.1593(5) 0.0007(5) 0.6455(4) 0.246(6) Uani 1 1 d .
H48A H 0.1480 -0.0068 0.6093 0.370 Uiso 1 1 calc R
H48B H 0.1670 -0.0362 0.6634 0.370 Uiso 1 1 calc R
H48C H 0.2040 0.0242 0.6499 0.370 Uiso 1 1 calc R
N5 N -0.1405(3) 0.3137(2) 0.7255(2) 0.1192(19) Uani 1 1 d .
C49 C -0.13553(14) 0.35988(14) 0.76356(13) 0.0901(18) Uani 1 1 d G
C50 C -0.1415(2) 0.34700(19) 0.81557(13) 0.157(3) Uani 1 1 d G
C51 C -0.1430(3) 0.3926(3) 0.85147(14) 0.167(4) Uani 1 1 d G
H51A H -0.1470 0.3840 0.8863 0.201 Uiso 1 1 calc R
C52 C -0.1386(3) 0.4511(2) 0.8354(2) 0.166(4) Uani 1 1 d G
H52A H -0.1396 0.4816 0.8594 0.199 Uiso 1 1 calc R
C53 C -0.1326(3) 0.46396(14) 0.7834(2) 0.147(3) Uani 1 1 d G
H53A H -0.1297 0.5031 0.7726 0.177 Uiso 1 1 calc R
C54 C -0.1311(2) 0.41836(15) 0.74745(16) 0.128(3) Uani 1 1 d G
C55 C -0.1352(7) 0.2801(4) 0.8389(4) 0.208(5) Uani 1 1 d .
H55A H -0.1157 0.2543 0.8124 0.250 Uiso 1 1 calc R
C56 C -0.0888(7) 0.2717(5) 0.8869(5) 0.275(7) Uani 1 1 d .
H56A H -0.0894 0.2307 0.8967 0.413 Uiso 1 1 calc R
H56B H -0.1082 0.2953 0.9138 0.413 Uiso 1 1 calc R
H56C H -0.0381 0.2835 0.8818 0.413 Uiso 1 1 calc R
C57 C -0.2112(5) 0.2597(5) 0.8489(5) 0.302(6) Uani 1 1 d .
H57A H -0.2088 0.2199 0.8619 0.453 Uiso 1 1 calc R
H57B H -0.2426 0.2608 0.8174 0.453 Uiso 1 1 calc R
H57C H -0.2319 0.2851 0.8741 0.453 Uiso 1 1 calc R
C58 C -0.1244(5) 0.4363(3) 0.6897(3) 0.163(4) Uani 1 1 d .
H58A H -0.1180 0.3992 0.6709 0.195 Uiso 1 1 calc R
C59 C -0.1948(6) 0.4658(5) 0.6639(5) 0.294(7) Uani 1 1 d .
H59A H -0.2374 0.4404 0.6670 0.440 Uiso 1 1 calc R
H59B H -0.1875 0.4726 0.6280 0.440 Uiso 1 1 calc R
H59C H -0.2033 0.5029 0.6806 0.440 Uiso 1 1 calc R
C60 C -0.0533(6) 0.4741(4) 0.6810(4) 0.215(5) Uani 1 1 d .
H60A H -0.0522 0.4837 0.6449 0.323 Uiso 1 1 calc R
H60B H -0.0090 0.4520 0.6918 0.323 Uiso 1 1 calc R
H60C H -0.0547 0.5099 0.7008 0.323 Uiso 1 1 calc R
N6 N -0.2084(2) 0.26601(15) 0.62304(17) 0.0810(14) Uani 1 1 d .
C61 C -0.2774(3) 0.27130(18) 0.5979(2) 0.0781(16) Uani 1 1 d .
C62 C -0.3416(3) 0.2365(2) 0.6132(2) 0.0825(18) Uani 1 1 d .
C63 C -0.4138(3) 0.2442(3) 0.5867(3) 0.114(2) Uani 1 1 d .
H63A H -0.4544 0.2220 0.5967 0.137 Uiso 1 1 calc R
C64 C -0.4243(3) 0.2851(3) 0.5456(3) 0.139(3) Uani 1 1 d .
H64A H -0.4705 0.2885 0.5270 0.167 Uiso 1 1 calc R
C65 C -0.3666(3) 0.3186(2) 0.5343(2) 0.097(2) Uani 1 1 d .
H65A H -0.3745 0.3484 0.5098 0.116 Uiso 1 1 calc R
C66 C -0.2953(3) 0.3110(2) 0.5573(2) 0.093(2) Uani 1 1 d .
C67 C -0.3359(3) 0.1926(3) 0.6535(2) 0.101(2) Uani 1 1 d .
H67A H -0.2822 0.1883 0.6636 0.121 Uiso 1 1 calc R
C68 C -0.3648(4) 0.1289(3) 0.6346(3) 0.146(3) Uani 1 1 d .
H68A H -0.4100 0.1192 0.6509 0.218 Uiso 1 1 calc R
H68B H -0.3269 0.0998 0.6438 0.218 Uiso 1 1 calc R
H68C H -0.3747 0.1292 0.5977 0.218 Uiso 1 1 calc R
C69 C -0.3744(4) 0.2100(3) 0.7031(3) 0.153(3) Uani 1 1 d .
H69A H -0.4276 0.2044 0.6977 0.229 Uiso 1 1 calc R
H69B H -0.3640 0.2507 0.7111 0.229 Uiso 1 1 calc R
H69C H -0.3554 0.1856 0.7313 0.229 Uiso 1 1 calc R
C70 C -0.2271(3) 0.3485(2) 0.5372(2) 0.096(2) Uani 1 1 d .
H70A H -0.1867 0.3504 0.5647 0.115 Uiso 1 1 calc R
C71 C -0.2471(4) 0.4129(3) 0.5186(4) 0.171(4) Uani 1 1 d .
H71A H -0.2029 0.4318 0.5072 0.257 Uiso 1 1 calc R
H71B H -0.2656 0.4350 0.5467 0.257 Uiso 1 1 calc R
H71C H -0.2849 0.4114 0.4906 0.257 Uiso 1 1 calc R
C72 C -0.1977(4) 0.3180(3) 0.4901(3) 0.148(3) Uani 1 1 d .
H72A H -0.1569 0.3406 0.4777 0.222 Uiso 1 1 calc R
H72B H -0.2373 0.3152 0.4633 0.222 Uiso 1 1 calc R
H72C H -0.1803 0.2791 0.4995 0.222 Uiso 1 1 calc R
O1 O 0.22892(16) 0.36592(10) 0.51861(9) 0.146(2) Uani 1 1 d D
O2 O 0.30361(11) 0.10505(12) 0.68250(9) 0.1138(15) Uani 1 1 d D
O3 O -0.32159(12) 0.36106(13) 0.70230(9) 0.1390(17) Uani 1 1 d D
O4 O -0.27636(16) 0.13482(10) 0.50562(9) 0.1345(18) Uani 1 1 d D
C73 C 0.22920(19) 0.42597(12) 0.50424(12) 0.215(5) Uani 1 1 d D
H73A H 0.2485 0.4502 0.5330 0.258 Uiso 1 1 calc R
H73B H 0.1787 0.4391 0.4937 0.258 Uiso 1 1 calc R
C74 C 0.2797(2) 0.43083(10) 0.45939(12) 0.385(9) Uani 1 1 d D
H74A H 0.3209 0.4578 0.4679 0.462 Uiso 1 1 calc R
H74B H 0.2515 0.4453 0.4287 0.462 Uiso 1 1 calc R
C75 C 0.30917(17) 0.36847(12) 0.45042(11) 0.398(9) Uani 1 1 d D
H75A H 0.2987 0.3567 0.4147 0.477 Uiso 1 1 calc R
H75B H 0.3630 0.3666 0.4586 0.477 Uiso 1 1 calc R
C76 C 0.2678(2) 0.32865(11) 0.48645(14) 0.204(5) Uani 1 1 d D
H76A H 0.2330 0.3030 0.4667 0.244 Uiso 1 1 calc R
H76B H 0.3032 0.3042 0.5069 0.244 Uiso 1 1 calc R
C77 C 0.35803(16) 0.09235(17) 0.64648(10) 0.132(3) Uani 1 1 d D
H77A H 0.3767 0.1286 0.6320 0.158 Uiso 1 1 calc R
H77B H 0.3364 0.0680 0.6185 0.158 Uiso 1 1 calc R
C78 C 0.42096(13) 0.0595(2) 0.67643(10) 0.254(5) Uani 1 1 d D
H78A H 0.4655 0.0841 0.6806 0.305 Uiso 1 1 calc R
H78B H 0.4335 0.0236 0.6585 0.305 Uiso 1 1 calc R
C79 C 0.39184(15) 0.04497(16) 0.72871(10) 0.211(5) Uani 1 1 d D
H79A H 0.3849 0.0026 0.7322 0.253 Uiso 1 1 calc R
H79B H 0.4270 0.0583 0.7564 0.253 Uiso 1 1 calc R
C80 C 0.31755(15) 0.07695(19) 0.73090(11) 0.169(3) Uani 1 1 d D
H80A H 0.2777 0.0491 0.7370 0.203 Uiso 1 1 calc R
H80B H 0.3203 0.1060 0.7585 0.203 Uiso 1 1 calc R
C81 C -0.38632(17) 0.37763(19) 0.67168(10) 0.178(4) Uani 1 1 d D
H81A H -0.4127 0.3429 0.6580 0.214 Uiso 1 1 calc R
H81B H -0.3730 0.4022 0.6430 0.214 Uiso 1 1 calc R
C82 C -0.43518(13) 0.41203(18) 0.70714(11) 0.279(5) Uani 1 1 d D
H82A H -0.4466 0.4510 0.6930 0.334 Uiso 1 1 calc R
H82B H -0.4820 0.3912 0.7113 0.334 Uiso 1 1 calc R
C83 C -0.38996(17) 0.41716(16) 0.75877(9) 0.277(7) Uani 1 1 d D
H83A H -0.3726 0.4574 0.7645 0.332 Uiso 1 1 calc R
H83B H -0.4202 0.4058 0.7869 0.332 Uiso 1 1 calc R
C84 C -0.32391(16) 0.37530(19) 0.75532(11) 0.227(4) Uani 1 1 d D
H84A H -0.2776 0.3943 0.7680 0.273 Uiso 1 1 calc R
H84B H -0.3311 0.3399 0.7756 0.273 Uiso 1 1 calc R
C85 C -0.2676(2) 0.08179(13) 0.47781(11) 0.206(4) Uani 1 1 d D
H85A H -0.2866 0.0484 0.4966 0.247 Uiso 1 1 calc R
H85B H -0.2151 0.0749 0.4724 0.247 Uiso 1 1 calc R
C86 C -0.3126(2) 0.08959(12) 0.42623(10) 0.235(5) Uani 1 1 d D
H86A H -0.2793 0.0918 0.3982 0.282 Uiso 1 1 calc R
H86B H -0.3468 0.0567 0.4198 0.282 Uiso 1 1 calc R
C87 C -0.35576(18) 0.14702(13) 0.43070(10) 0.230(5) Uani 1 1 d D
H87A H -0.3456 0.1735 0.4025 0.276 Uiso 1 1 calc R
H87B H -0.4093 0.1393 0.4296 0.276 Uiso 1 1 calc R
C88 C -0.3292(2) 0.17424(13) 0.48217(11) 0.181(4) Uani 1 1 d D
H88A H -0.3062 0.2125 0.4769 0.217 Uiso 1 1 calc R
H88B H -0.3711 0.1795 0.5038 0.217 Uiso 1 1 calc R
C89 C 0.5509(4) -0.0453(2) 0.5249(2) 0.259(6) Uiso 1 1 d D
C90 C 0.5202(2) -0.00035(13) 0.55371(17) 0.280(6) Uiso 1 1 d D
C91 C 0.4717(3) 0.0440(2) 0.5350(4) 0.243(11) Uiso 0.50 1 d PD
C91' C 0.4742(3) 0.0420(2) 0.5291(3) 0.230(10) Uiso 0.50 1 d PD
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'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N3 Yb1 N4 92.06(16) . .
N3 Yb1 N2 149.46(15) . .
N4 Yb1 N2 97.33(16) . .
N3 Yb1 N1 111.08(13) . .
N4 Yb1 N1 136.11(15) . .
N2 Yb1 N1 81.47(12) . .
N3 Yb1 Li1 46.0(2) . .
N4 Yb1 Li1 46.1(2) . .
N2 Yb1 Li1 133.7(2) . .
N1 Yb1 Li1 143.4(2) . .
N3 Yb1 C1 89.54(13) . .
N4 Yb1 C1 133.55(16) . .
N2 Yb1 C1 104.32(13) . .
N1 Yb1 C1 23.03(12) . .
Li1 Yb1 C1 121.5(2) . .
N3 Yb1 Yb2 144.61(10) . .
N4 Yb1 Yb2 122.86(13) . .
N2 Yb1 Yb2 41.41(9) . .
N1 Yb1 Yb2 40.13(8) . .
Li1 Yb1 Yb2 168.83(19) . .
C1 Yb1 Yb2 63.11(9) . .
N3 Yb1 Na1 41.65(10) . .
N4 Yb1 Na1 123.87(13) . .
N2 Yb1 Na1 138.80(11) . .
N1 Yb1 Na1 69.45(9) . .
Li1 Yb1 Na1 83.13(19) . .
C1 Yb1 Na1 48.58(10) . .
Yb2 Yb1 Na1 105.66(4) . .
N6 Yb2 N1 146.57(14) . .
N6 Yb2 N5 89.52(17) . .
N1 Yb2 N5 103.80(16) . .
N6 Yb2 N2 108.61(14) . .
N1 Yb2 N2 86.39(13) . .
N5 Yb2 N2 129.75(17) . .
N6 Yb2 Li2 44.7(2) . .
N1 Yb2 Li2 136.3(2) . .
N5 Yb2 Li2 45.1(2) . .
N2 Yb2 Li2 136.0(2) . .
N6 Yb2 C13 87.83(10) . .
N1 Yb2 C13 107.77(9) . .
N5 Yb2 C13 125.28(14) . .
N2 Yb2 C13 21.85(10) . .
Li2 Yb2 C13 115.6(2) . .
N6 Yb2 Yb1 143.63(11) . .
N1 Yb2 Yb1 43.55(8) . .
N5 Yb2 Yb1 125.30(13) . .
N2 Yb2 Yb1 42.91(9) . .
Li2 Yb2 Yb1 169.4(2) . .
C13 Yb2 Yb1 64.57(4) . .
N6 Yb2 Na2 41.35(10) . .
N1 Yb2 Na2 136.58(10) . .
N5 Yb2 Na2 119.60(13) . .
N2 Yb2 Na2 67.55(10) . .
Li2 Yb2 Na2 81.1(2) . .
C13 Yb2 Na2 47.99(5) . .
Yb1 Yb2 Na2 104.48(4) . .
O1 Na1 N3 129.77(15) . .
O1 Na1 C25 100.89(14) . .
N3 Na1 C25 32.27(13) . .
O1 Na1 C2 103.95(16) . .
N3 Na1 C2 115.54(16) . .
C25 Na1 C2 146.90(16) . .
O1 Na1 C1 132.58(15) . .
N3 Na1 C1 92.05(15) . .
C25 Na1 C1 124.09(16) . .
C2 Na1 C1 28.86(16) . .
O1 Na1 C26 93.92(14) . .
N3 Na1 C26 54.16(13) . .
C25 Na1 C26 29.36(13) . .
C2 Na1 C26 160.92(19) . .
C1 Na1 C26 132.45(17) . .
O1 Na1 C3 85.07(16) . .
N3 Na1 C3 141.81(18) . .
C25 Na1 C3 173.94(19) . .
C2 Na1 C3 28.08(15) . .
C1 Na1 C3 49.88(16) . .
C26 Na1 C3 152.38(17) . .
O1 Na1 C6 135.89(13) . .
N3 Na1 C6 94.21(15) . .
C25 Na1 C6 119.98(16) . .
C2 Na1 C6 48.59(16) . .
C1 Na1 C6 28.19(14) . .
C26 Na1 C6 113.16(16) . .
C3 Na1 C6 54.70(17) . .
O1 Na1 C31 107.37(16) . .
N3 Na1 C31 64.97(13) . .
C25 Na1 C31 53.85(14) . .
C2 Na1 C31 134.64(19) . .
C1 Na1 C31 110.84(18) . .
C26 Na1 C31 29.26(14) . .
C3 Na1 C31 125.58(18) . .
C6 Na1 C31 86.31(16) . .
O1 Na1 Yb1 152.09(11) . .
N3 Na1 Yb1 34.64(9) . .
C25 Na1 Yb1 66.87(11) . .
C2 Na1 Yb1 81.10(12) . .
C1 Na1 Yb1 58.08(10) . .
C26 Na1 Yb1 86.23(11) . .
C3 Na1 Yb1 107.29(14) . .
C6 Na1 Yb1 67.60(10) . .
C31 Na1 Yb1 86.04(12) . .
O4 Na2 N6 131.11(15) . .
O4 Na2 C61 103.84(15) . .
N6 Na2 C61 30.73(14) . .
O4 Na2 C14 105.11(12) . .
N6 Na2 C14 113.98(13) . .
C61 Na2 C14 144.29(15) . .
O4 Na2 C62 95.32(14) . .
N6 Na2 C62 54.45(13) . .
C61 Na2 C62 30.57(14) . .
C14 Na2 C62 157.83(15) . .
O4 Na2 C67 107.33(15) . .
N6 Na2 C67 65.86(15) . .
C61 Na2 C67 54.35(16) . .
C14 Na2 C67 132.37(15) . .
C62 Na2 C67 28.74(16) . .
O4 Na2 C18 136.70(12) . .
N6 Na2 C18 91.99(13) . .
C61 Na2 C18 116.04(14) . .
C14 Na2 C18 48.32(6) . .
C62 Na2 C18 110.21(14) . .
C67 Na2 C18 84.42(14) . .
O4 Na2 Yb2 151.59(11) . .
N6 Na2 Yb2 34.64(9) . .
C61 Na2 Yb2 65.29(11) . .
C14 Na2 Yb2 79.36(8) . .
C62 Na2 Yb2 86.79(11) . .
C67 Na2 Yb2 87.92(12) . .
C18 Na2 Yb2 66.97(7) . .
O2 Li1 N3 141.1(5) . .
O2 Li1 N4 121.6(5) . .
N3 Li1 N4 97.1(4) . .
O2 Li1 C25 106.0(4) . .
N3 Li1 C25 35.1(2) . .
N4 Li1 C25 132.2(4) . .
O2 Li1 C37 94.5(4) . .
N3 Li1 C37 123.8(4) . .
N4 Li1 C37 27.3(2) . .
C25 Li1 C37 158.0(4) . .
O2 Li1 Yb1 169.3(4) . .
N3 Li1 Yb1 47.5(2) . .
N4 Li1 Yb1 49.7(2) . .
C25 Li1 Yb1 82.5(3) . .
C37 Li1 Yb1 76.3(2) . .
O3 Li2 N6 139.0(5) . .
O3 Li2 N5 120.5(5) . .
N6 Li2 N5 100.0(4) . .
O3 Li2 C61 105.6(4) . .
N6 Li2 C61 33.6(2) . .
N5 Li2 C61 133.6(5) . .
O3 Li2 Yb2 166.8(5) . .
N6 Li2 Yb2 49.1(2) . .
N5 Li2 Yb2 51.1(2) . .
C61 Li2 Yb2 82.6(3) . .
C1 N1 Yb2 147.2(3) . .
C1 N1 Yb1 116.2(3) . .
Yb2 N1 Yb1 96.32(12) . .
N1 C1 C2 122.6(5) . .
N1 C1 C6 121.9(5) . .
C2 C1 C6 115.5(4) . .
N1 C1 Na1 109.4(3) . .
C2 C1 Na1 74.0(3) . .
C6 C1 Na1 83.4(3) . .
N1 C1 Yb1 40.78(19) . .
C2 C1 Yb1 127.9(4) . .
C6 C1 Yb1 99.7(3) . .
Na1 C1 Yb1 73.34(11) . .
C1 C2 C3 121.4(5) . .
C1 C2 C7 118.2(4) . .
C3 C2 C7 120.2(5) . .
C1 C2 Na1 77.2(3) . .
C3 C2 Na1 83.5(3) . .
C7 C2 Na1 105.9(3) . .
C4 C3 C2 121.9(6) . .
C4 C3 Na1 89.3(3) . .
C2 C3 Na1 68.5(3) . .
C3 C4 C5 119.0(5) . .
C4 C5 C6 121.1(5) . .
C5 C6 C1 120.8(5) . .
C5 C6 C10 116.6(5) . .
C1 C6 C10 122.1(4) . .
C5 C6 Na1 86.0(4) . .
C1 C6 Na1 68.4(3) . .
C10 C6 Na1 123.7(3) . .
C9 C7 C8 109.0(5) . .
C9 C7 C2 113.0(5) . .
C8 C7 C2 111.4(4) . .
C11 C10 C12 112.1(5) . .
C11 C10 C6 116.2(5) . .
C12 C10 C6 110.0(5) . .
C13 N2 Yb2 121.5(2) . .
C13 N2 Yb1 141.9(3) . .
Yb2 N2 Yb1 95.68(14) . .
N2 C13 C14 119.1(2) . .
N2 C13 C18 120.9(2) . .
C14 C13 C18 120.0 . .
N2 C13 Yb2 36.67(16) . .
C14 C13 Yb2 124.05(10) . .
C18 C13 Yb2 103.05(10) . .
C13 C14 C15 120.0 . .
C13 C14 C19 122.5(3) . .
C15 C14 C19 117.5(3) . .
C13 C14 Na2 78.44(11) . .
C15 C14 Na2 85.80(10) . .
C19 C14 Na2 106.3(3) . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 C22 117.3(3) . .
C13 C18 C22 122.4(3) . .
C17 C18 Na2 86.32(9) . .
C13 C18 Na2 64.38(10) . .
C22 C18 Na2 126.0(3) . .
C21 C19 C14 112.1(5) . .
C21 C19 C20 110.7(5) . .
C14 C19 C20 115.2(4) . .
C23 C22 C18 115.6(5) . .
C23 C22 C24 109.8(6) . .
C18 C22 C24 113.3(5) . .
C25 N3 Li1 90.4(3) . .
C25 N3 Yb1 172.3(3) . .
Li1 N3 Yb1 86.4(3) . .
C25 N3 Na1 82.8(2) . .
Li1 N3 Na1 145.5(3) . .
Yb1 N3 Na1 103.71(15) . .
C30 C25 C26 119.1(4) . .
C30 C25 N3 122.3(4) . .
C26 C25 N3 118.3(4) . .
C30 C25 Li1 111.2(4) . .
C26 C25 Li1 97.9(4) . .
N3 C25 Li1 54.5(3) . .
C30 C25 Na1 127.2(3) . .
C26 C25 Na1 83.8(3) . .
N3 C25 Na1 64.9(2) . .
Li1 C25 Na1 111.4(3) . .
C27 C26 C25 115.9(4) . .
C27 C26 C31 119.2(4) . .
C25 C26 C31 124.8(4) . .
C27 C26 Na1 130.5(4) . .
C25 C26 Na1 66.9(2) . .
C31 C26 Na1 79.5(3) . .
C28 C27 C26 127.0(5) . .
C27 C28 C29 117.1(5) . .
C28 C29 C30 119.4(5) . .
C25 C30 C29 121.1(4) . .
C25 C30 C34 120.5(4) . .
C29 C30 C34 117.5(4) . .
C32 C31 C26 114.6(4) . .
C32 C31 C33 110.0(5) . .
C26 C31 C33 110.0(5) . .
C32 C31 Na1 160.2(4) . .
C26 C31 Na1 71.3(3) . .
C33 C31 Na1 83.7(3) . .
C35 C34 C30 113.8(5) . .
C35 C34 C36 113.7(7) . .
C30 C34 C36 108.7(5) . .
C37 N4 Li1 108.2(4) . .
C37 N4 Yb1 161.1(4) . .
Li1 N4 Yb1 84.2(3) . .
N4 C37 C38 119.8(5) . .
N4 C37 C42 122.6(5) . .
C38 C37 C42 117.4(5) . .
N4 C37 Li1 44.5(3) . .
C38 C37 Li1 122.1(4) . .
C42 C37 Li1 105.2(4) . .
C39 C38 C37 122.2(6) . .
C39 C38 C43 116.7(6) . .
C37 C38 C43 121.1(5) . .
C38 C39 C40 116.7(6) . .
C41 C40 C39 121.6(6) . .
C42 C41 C40 119.1(6) . .
C41 C42 C37 122.9(5) . .
C41 C42 C46 116.7(5) . .
C37 C42 C46 120.5(5) . .
C44 C43 C45 108.7(8) . .
C44 C43 C38 117.1(7) . .
C45 C43 C38 113.7(6) . .
C47 C46 C48 106.9(7) . .
C47 C46 C42 114.6(6) . .
C48 C46 C42 107.6(6) . .
C49 N5 Li2 113.4(4) . .
C49 N5 Yb2 150.6(3) . .
Li2 N5 Yb2 83.8(3) . .
C50 C49 C54 120.0 . .
C50 C49 N5 120.6(3) . .
C54 C49 N5 119.2(3) . .
C51 C50 C49 120.0 . .
C51 C50 C55 116.4(4) . .
C49 C50 C55 123.1(4) . .
C52 C51 C50 120.0 . .
C53 C52 C51 120.0 . .
C54 C53 C52 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 C58 117.1(4) . .
C49 C54 C58 122.9(4) . .
C56 C55 C57 106.6(9) . .
C56 C55 C50 117.2(7) . .
C57 C55 C50 108.3(8) . .
C59 C58 C60 110.4(7) . .
C59 C58 C54 114.7(7) . .
C60 C58 C54 113.3(6) . .
C61 N6 Li2 92.9(4) . .
C61 N6 Yb2 172.5(3) . .
Li2 N6 Yb2 86.2(3) . .
C61 N6 Na2 81.2(3) . .
Li2 N6 Na2 143.7(4) . .
Yb2 N6 Na2 104.01(15) . .
N6 C61 C66 124.8(4) . .
N6 C61 C62 121.4(4) . .
C66 C61 C62 113.8(4) . .
N6 C61 Li2 53.5(3) . .
C66 C61 Li2 117.4(4) . .
C62 C61 Li2 98.8(4) . .
N6 C61 Na2 68.1(2) . .
C66 C61 Na2 122.8(4) . .
C62 C61 Na2 83.5(3) . .
Li2 C61 Na2 112.4(3) . .
C63 C62 C67 116.8(5) . .
C63 C62 C61 120.0(5) . .
C67 C62 C61 123.2(4) . .
C63 C62 Na2 128.7(4) . .
C67 C62 Na2 78.3(3) . .
C61 C62 Na2 65.9(2) . .
C64 C63 C62 120.8(5) . .
C65 C64 C63 118.3(5) . .
C64 C65 C66 122.8(6) . .
C65 C66 C61 124.1(5) . .
C65 C66 C70 119.6(5) . .
C61 C66 C70 116.2(4) . .
C62 C67 C69 114.5(5) . .
C62 C67 C68 113.1(5) . .
C69 C67 C68 109.4(5) . .
C62 C67 Na2 72.9(3) . .
C69 C67 Na2 160.5(4) . .
C68 C67 Na2 82.0(4) . .
C72 C70 C71 104.9(6) . .
C72 C70 C66 109.3(5) . .
C71 C70 C66 115.5(5) . .
C76 O1 C73 114.3(2) . .
C76 O1 Na1 117.02(18) . .
C73 O1 Na1 128.4(2) . .
C80 O2 C77 113.9(2) . .
C80 O2 Li1 121.8(3) . .
C77 O2 Li1 124.4(3) . .
C81 O3 C84 114.3(2) . .
C81 O3 Li2 128.1(3) . .
C84 O3 Li2 117.1(3) . .
C88 O4 C85 114.2(2) . .
C88 O4 Na2 115.44(18) . .
C85 O4 Na2 130.3(2) . .
O1 C73 C74 106.5(2) . .
C73 C74 C75 106.1(2) . .
C76 C75 C74 105.5(2) . .
O1 C76 C75 106.8(2) . .
O2 C77 C78 106.1(2) . .
C77 C78 C79 106.1(2) . .
C80 C79 C78 106.3(2) . .
O2 C80 C79 106.5(2) . .
O3 C81 C82 106.0(2) . .
C83 C82 C81 106.2(2) . .
C84 C83 C82 105.6(2) . .
O3 C84 C83 105.7(2) . .
O4 C85 C86 106.3(2) . .
C87 C86 C85 105.8(2) . .
C88 C87 C86 106.4(2) . .
O4 C88 C87 106.6(2) . .
C90 C89 C91' 112.0(5) . 3_656
C90 C89 C91 115.5(4) . 3_656
C91' C89 C91 3.8(3) 3_656 3_656
C91' C90 C91 7.0(6) . .
C91' C90 C89 119.8(5) . .
C91 C90 C89 126.6(6) . .
C90 C91 C89 117.9(6) . 3_656
C90 C91' C89 128.1(6) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N3 2.101(4) .
Yb1 N4 2.179(5) .
Yb1 N2 2.286(4) .
Yb1 N1 2.316(3) .
Yb1 Li1 2.842(8) .
Yb1 C1 3.182(4) .
Yb1 Yb2 3.3409(6) .
Yb1 Na1 3.591(2) .
Yb2 N6 2.126(4) .
Yb2 N1 2.166(3) .
Yb2 N5 2.196(5) .
Yb2 N2 2.221(4) .
Yb2 Li2 2.804(8) .
Yb2 C13 3.171(2) .
Yb2 Na2 3.628(2) .
Na1 O1 2.315(3) .
Na1 N3 2.456(4) .
Na1 C25 2.691(5) .
Na1 C2 2.771(5) .
Na1 C1 2.811(6) .
Na1 C26 2.909(5) .
Na1 C3 2.960(6) .
Na1 C6 3.003(6) .
Na1 C31 3.020(6) .
Na2 O4 2.322(3) .
Na2 N6 2.471(4) .
Na2 C61 2.631(5) .
Na2 C14 2.721(4) .
Na2 C62 2.863(5) .
Na2 C67 2.934(6) .
Na2 C18 3.101(4) .
Li1 O2 1.944(9) .
Li1 N3 2.050(10) .
Li1 N4 2.060(10) .
Li1 C25 2.518(10) .
Li1 C37 2.790(10) .
Li2 O3 1.939(9) .
Li2 N6 1.977(11) .
Li2 N5 1.997(9) .
Li2 C61 2.455(11) .
N1 C1 1.387(6) .
C1 C2 1.392(8) .
C1 C6 1.428(7) .
C2 C3 1.402(7) .
C2 C7 1.535(8) .
C3 C4 1.333(9) .
C4 C5 1.373(9) .
C5 C6 1.394(7) .
C6 C10 1.569(8) .
C7 C9 1.493(8) .
C7 C8 1.531(8) .
C10 C11 1.524(8) .
C10 C12 1.537(9) .
N2 C13 1.384(4) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 C19 1.512(7) .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C22 1.520(7) .
C19 C21 1.469(8) .
C19 C20 1.533(8) .
C22 C23 1.490(10) .
C22 C24 1.578(10) .
N3 C25 1.448(6) .
C25 C30 1.416(7) .
C25 C26 1.435(6) .
C26 C27 1.429(8) .
C26 C31 1.501(8) .
C27 C28 1.377(9) .
C28 C29 1.399(8) .
C29 C30 1.468(7) .
C30 C34 1.547(7) .
C31 C32 1.457(9) .
C31 C33 1.506(8) .
C34 C35 1.416(10) .
C34 C36 1.552(9) .
N4 C37 1.345(7) .
C37 C38 1.394(8) .
C37 C42 1.425(7) .
C38 C39 1.365(9) .
C38 C43 1.487(9) .
C39 C40 1.474(10) .
C40 C41 1.355(10) .
C41 C42 1.341(8) .
C42 C46 1.545(8) .
C43 C44 1.363(15) .
C43 C45 1.419(12) .
C46 C47 1.429(9) .
C46 C48 1.440(12) .
N5 C49 1.435(6) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 C55 1.630(9) .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C58 1.562(9) .
C55 C56 1.462(16) .
C55 C57 1.472(14) .
C58 C59 1.536(13) .
C58 C60 1.559(13) .
N6 C61 1.361(6) .
C61 C66 1.403(7) .
C61 C62 1.465(7) .
C62 C63 1.430(7) .
C62 C67 1.440(8) .
C63 C64 1.414(10) .
C64 C65 1.326(8) .
C65 C66 1.379(7) .
C66 C70 1.599(8) .
C67 C69 1.547(9) .
C67 C68 1.596(8) .
C70 C72 1.526(9) .
C70 C71 1.567(8) .
O1 C76 1.400(4) .
O1 C73 1.407(3) .
O2 C80 1.414(4) .
O2 C77 1.419(4) .
O3 C81 1.408(4) .
O3 C84 1.414(4) .
O4 C88 1.406(4) .
O4 C85 1.412(4) .
C73 C74 1.520(4) .
C74 C75 1.528(4) .
C75 C76 1.522(4) .
C77 C78 1.516(4) .
C78 C79 1.519(4) .
C79 C80 1.514(4) .
C81 C82 1.521(4) .
C82 C83 1.521(4) .
C83 C84 1.518(4) .
C85 C86 1.523(4) .
C86 C87 1.518(4) .
C87 C88 1.517(4) .
C89 C90 1.394(6) .
C89 C91' 1.442(10) 3_656
C89 C91 1.579(12) 3_656
C90 C91' 1.390(6) .
C90 C91 1.390(6) .
C91 C89 1.579(12) 3_656
C91' C89 1.442(10) 3_656
