#------------------------------------------------------------------------------
#$Date: 2018-09-07 15:38:19 +0300 (Fri, 07 Sep 2018) $
#$Revision: 210533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103914.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_7103914
loop_
_publ_author_name
'Collin, Jacqueline'
'Daran, Jean-Claude'
'Schulz, Emmanuelle'
'Trifonov, Alexander'
_publ_section_title
;
 Lanthanide complexes derived from (R)-1,1'-binaphthyl-2,2'-bis(neopentylamine)
 -- {Li(THF)4}{Ln[(R)-C20H12N2(C10H22)]2} (Ln = Sm, Yb) -- novel catalysts
 for enantioselective intramolecular hydroamination
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3048
_journal_page_last               3049
_journal_paper_doi               10.1039/b310954b
_journal_year                    2003
_chemical_absolute_configuration rmad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H68 N4 Yb, C16 H32 Li O4 '
_chemical_formula_sum            'C76 H100 Li N4 O4 Yb'
_chemical_formula_weight         1313.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0896(6)
_cell_length_b                   24.9395(12)
_cell_length_c                   25.1973(11)
_cell_measurement_reflns_used    10733
_cell_measurement_temperature    180
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.16
_cell_volume                     6968.8(6)
_computing_cell_refinement       'Crysalis RED 1.69'
_computing_data_collection       'Crysalis CCD 1.69'
_computing_data_reduction        'Crysalis RED 1.69'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51786
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         13753
_refine_ls_number_restraints     982
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                12085
_reflns_number_total             13754
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b310954b.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C76 H100 Li1 N4 O4 Yb1'
_cod_database_code               7103914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.908483(13) 0.490792(6) 0.983556(6) 0.02056(4) Uani 1 1 d U . .
N1 N 0.9900(3) 0.40852(12) 0.97167(12) 0.0218(7) Uani 1 1 d U . .
N2 N 0.8285(2) 0.51702(11) 1.06283(10) 0.0221(6) Uani 1 1 d U . .
N3 N 1.0739(2) 0.54080(10) 0.97574(11) 0.0232(6) Uani 1 1 d U . .
N4 N 0.7489(2) 0.50377(12) 0.92981(10) 0.0214(6) Uani 1 1 d U . .
C11 C 1.0619(3) 0.38243(15) 0.93046(15) 0.0274(9) Uani 1 1 d U . .
H11A H 1.1010 0.3504 0.9460 0.033 Uiso 1 1 calc R . .
H11B H 1.1266 0.4073 0.9193 0.033 Uiso 1 1 calc R . .
C12 C 0.9908(4) 0.36517(15) 0.88106(16) 0.0303(9) Uani 1 1 d U . .
C13 C 0.8842(4) 0.33065(16) 0.89626(17) 0.0436(11) Uani 1 1 d U . .
H13A H 0.8264 0.3521 0.9166 0.065 Uiso 1 1 calc R . .
H13B H 0.9120 0.3004 0.9179 0.065 Uiso 1 1 calc R . .
H13C H 0.8451 0.3170 0.8641 0.065 Uiso 1 1 calc R . .
C14 C 1.0769(5) 0.33236(17) 0.84601(17) 0.0515(12) Uani 1 1 d U . .
H14A H 1.0365 0.3232 0.8126 0.077 Uiso 1 1 calc R . .
H14B H 1.1000 0.2994 0.8646 0.077 Uiso 1 1 calc R . .
H14C H 1.1492 0.3536 0.8384 0.077 Uiso 1 1 calc R . .
C15 C 0.9500(4) 0.41427(16) 0.84996(17) 0.0361(11) Uani 1 1 d U . .
H15A H 0.8948 0.4356 0.8718 0.054 Uiso 1 1 calc R . .
H15B H 0.9085 0.4028 0.8176 0.054 Uiso 1 1 calc R . .
H15C H 1.0204 0.4360 0.8405 0.054 Uiso 1 1 calc R . .
C21 C 0.7727(4) 0.56970(15) 1.07175(15) 0.0290(9) Uani 1 1 d U . .
H21A H 0.6872 0.5676 1.0606 0.035 Uiso 1 1 calc R . .
H21B H 0.8129 0.5960 1.0483 0.035 Uiso 1 1 calc R . .
C22 C 0.7769(4) 0.59155(16) 1.12901(16) 0.0344(10) Uani 1 1 d U . .
C23 C 0.7033(4) 0.55802(18) 1.16720(16) 0.0463(12) Uani 1 1 d U . .
H23A H 0.6182 0.5593 1.1569 0.069 Uiso 1 1 calc R . .
H23B H 0.7125 0.5722 1.2032 0.069 Uiso 1 1 calc R . .
H23C H 0.7317 0.5208 1.1662 0.069 Uiso 1 1 calc R . .
C24 C 0.9062(5) 0.59408(19) 1.14820(18) 0.0562(12) Uani 1 1 d U . .
H24A H 0.9421 0.5582 1.1465 0.084 Uiso 1 1 calc R . .
H24B H 0.9079 0.6070 1.1849 0.084 Uiso 1 1 calc R . .
H24C H 0.9522 0.6186 1.1256 0.084 Uiso 1 1 calc R . .
C25 C 0.7219(5) 0.64849(18) 1.1263(2) 0.0593(14) Uani 1 1 d U . .
H25A H 0.7665 0.6700 1.1003 0.089 Uiso 1 1 calc R . .
H25B H 0.7272 0.6655 1.1613 0.089 Uiso 1 1 calc R . .
H25C H 0.6372 0.6461 1.1155 0.089 Uiso 1 1 calc R . .
C31 C 1.1843(3) 0.53223(14) 1.00573(14) 0.0255(8) Uani 1 1 d U . .
H31A H 1.2386 0.5093 0.9843 0.031 Uiso 1 1 calc R . .
H31B H 1.1639 0.5121 1.0384 0.031 Uiso 1 1 calc R . .
C32 C 1.2543(3) 0.58334(15) 1.02186(16) 0.0291(8) Uani 1 1 d U . .
C33 C 1.1709(4) 0.61979(18) 1.05372(18) 0.0424(11) Uani 1 1 d U . .
H33A H 1.2163 0.6510 1.0664 0.064 Uiso 1 1 calc R . .
H33B H 1.1386 0.6000 1.0841 0.064 Uiso 1 1 calc R . .
H33C H 1.1043 0.6318 1.0311 0.064 Uiso 1 1 calc R . .
C34 C 1.2991(4) 0.61372(16) 0.97281(17) 0.0414(11) Uani 1 1 d U . .
H34A H 1.2303 0.6228 0.9501 0.062 Uiso 1 1 calc R . .
H34B H 1.3557 0.5911 0.9530 0.062 Uiso 1 1 calc R . .
H34C H 1.3398 0.6467 0.9840 0.062 Uiso 1 1 calc R . .
C35 C 1.3613(4) 0.5658(2) 1.05533(18) 0.0488(12) Uani 1 1 d U . .
H35A H 1.4173 0.5451 1.0333 0.073 Uiso 1 1 calc R . .
H35B H 1.3329 0.5435 1.0848 0.073 Uiso 1 1 calc R . .
H35C H 1.4026 0.5975 1.0694 0.073 Uiso 1 1 calc R . .
C41 C 0.6351(3) 0.47580(15) 0.93630(14) 0.0264(9) Uani 1 1 d U . .
H41A H 0.5853 0.4965 0.9616 0.032 Uiso 1 1 calc R . .
H41B H 0.6522 0.4407 0.9530 0.032 Uiso 1 1 calc R . .
C42 C 0.5584(3) 0.46552(16) 0.88610(16) 0.0322(9) Uani 1 1 d U . .
C43 C 0.4505(4) 0.43177(18) 0.90333(19) 0.0417(11) Uani 1 1 d U . .
H43A H 0.4053 0.4509 0.9308 0.063 Uiso 1 1 calc R . .
H43B H 0.4790 0.3974 0.9175 0.063 Uiso 1 1 calc R . .
H43C H 0.3981 0.4252 0.8727 0.063 Uiso 1 1 calc R . .
C44 C 0.5141(3) 0.51782(17) 0.86174(15) 0.0355(10) Uani 1 1 d U . .
H44A H 0.4651 0.5100 0.8303 0.053 Uiso 1 1 calc R . .
H44B H 0.5834 0.5398 0.8515 0.053 Uiso 1 1 calc R . .
H44C H 0.4651 0.5373 0.8878 0.053 Uiso 1 1 calc R . .
C45 C 0.6324(4) 0.43529(19) 0.84436(18) 0.0467(12) Uani 1 1 d U . .
H45A H 0.5812 0.4271 0.8137 0.070 Uiso 1 1 calc R . .
H45B H 0.6630 0.4019 0.8597 0.070 Uiso 1 1 calc R . .
H45C H 0.7003 0.4576 0.8330 0.070 Uiso 1 1 calc R . .
C101 C 0.3760(5) 0.8095(2) 0.3112(2) 0.0693(16) Uani 1 1 d U . .
H10A H 0.3491 0.7890 0.3426 0.083 Uiso 1 1 calc R . .
H10B H 0.3409 0.8459 0.3129 0.083 Uiso 1 1 calc R . .
C102 C 0.5098(6) 0.8123(3) 0.3093(3) 0.099(2) Uani 1 1 d U . .
H10C H 0.5459 0.7846 0.3325 0.119 Uiso 1 1 calc R . .
H10D H 0.5383 0.8480 0.3210 0.119 Uiso 1 1 calc R . .
C103 C 0.5433(7) 0.8026(3) 0.2524(4) 0.124(3) Uani 1 1 d U . .
H10E H 0.5949 0.7704 0.2492 0.149 Uiso 1 1 calc R . .
H10F H 0.5876 0.8338 0.2379 0.149 Uiso 1 1 calc R . .
C104 C 0.4263(6) 0.7946(2) 0.2232(3) 0.0879(18) Uani 1 1 d U . .
H10G H 0.4036 0.8275 0.2036 0.105 Uiso 1 1 calc R . .
H10H H 0.4330 0.7646 0.1977 0.105 Uiso 1 1 calc R . .
C111 C 1.0352(3) 0.40531(13) 1.02150(17) 0.0232(7) Uani 1 1 d U . .
C112 C 0.9574(3) 0.41748(15) 1.06511(15) 0.0208(8) Uani 1 1 d U . .
C113 C 1.0047(3) 0.42060(15) 1.11771(15) 0.0256(9) Uani 1 1 d U . .
C114 C 0.9327(3) 0.43303(15) 1.16210(15) 0.0286(9) Uani 1 1 d U . .
H114 H 0.8492 0.4397 1.1572 0.034 Uiso 1 1 calc R . .
C115 C 0.9801(4) 0.43568(18) 1.21196(16) 0.0357(10) Uani 1 1 d U . .
H115 H 0.9299 0.4455 1.2409 0.043 Uiso 1 1 calc R . .
C116 C 1.1019(4) 0.42410(16) 1.22105(16) 0.0401(10) Uani 1 1 d U . .
H116 H 1.1338 0.4256 1.2560 0.048 Uiso 1 1 calc R . .
C117 C 1.1747(4) 0.41069(16) 1.17943(17) 0.0360(10) Uani 1 1 d U . .
H117 H 1.2571 0.4024 1.1857 0.043 Uiso 1 1 calc R . .
C118 C 1.1292(3) 0.40899(15) 1.12719(16) 0.0284(9) Uani 1 1 d U . .
C119 C 1.2024(4) 0.39431(15) 1.08410(17) 0.0316(9) Uani 1 1 d U . .
H119 H 1.2845 0.3854 1.0904 0.038 Uiso 1 1 calc R . .
C120 C 1.1594(3) 0.39244(15) 1.03386(16) 0.0286(10) Uani 1 1 d U . .
H120 H 1.2123 0.3824 1.0059 0.034 Uiso 1 1 calc R . .
C201 C 0.3352(5) 0.6518(2) 0.2027(2) 0.0616(14) Uani 1 1 d U . .
H20A H 0.4094 0.6689 0.2166 0.074 Uiso 1 1 calc R . .
H20B H 0.3264 0.6617 0.1648 0.074 Uiso 1 1 calc R . .
C202 C 0.3425(5) 0.5917(2) 0.2086(2) 0.0697(15) Uani 1 1 d U . .
H20C H 0.3758 0.5746 0.1763 0.084 Uiso 1 1 calc R . .
H20D H 0.3918 0.5814 0.2397 0.084 Uiso 1 1 calc R . .
C203 C 0.2144(6) 0.5778(2) 0.2163(3) 0.089(2) Uani 1 1 d U . .
H20E H 0.2069 0.5439 0.2366 0.106 Uiso 1 1 calc R . .
H20F H 0.1736 0.5733 0.1816 0.106 Uiso 1 1 calc R . .
C204 C 0.1599(5) 0.6232(2) 0.2465(3) 0.0764(17) Uani 1 1 d U . .
H20G H 0.0746 0.6284 0.2362 0.092 Uiso 1 1 calc R . .
H20H H 0.1638 0.6163 0.2852 0.092 Uiso 1 1 calc R . .
C211 C 0.7616(3) 0.47104(14) 1.06575(13) 0.0213(8) Uani 1 1 d U . .
C212 C 0.8226(3) 0.42166(15) 1.05779(14) 0.0210(8) Uani 1 1 d U . .
C213 C 0.7540(3) 0.37327(14) 1.04912(14) 0.0212(8) Uani 1 1 d U . .
C214 C 0.8093(4) 0.32341(15) 1.03792(15) 0.0324(9) Uani 1 1 d U . .
H214 H 0.8948 0.3212 1.0370 0.039 Uiso 1 1 calc R . .
C215 C 0.7418(4) 0.27810(16) 1.02839(16) 0.0412(11) Uani 1 1 d U . .
H215 H 0.7811 0.2451 1.0209 0.049 Uiso 1 1 calc R . .
C216 C 0.6157(4) 0.28024(17) 1.02971(16) 0.0445(12) Uani 1 1 d U . .
H216 H 0.5697 0.2490 1.0223 0.053 Uiso 1 1 calc R . .
C217 C 0.5588(4) 0.32704(17) 1.04162(16) 0.0402(11) Uani 1 1 d U . .
H217 H 0.4732 0.3280 1.0429 0.048 Uiso 1 1 calc R . .
C218 C 0.6255(3) 0.37432(15) 1.05210(15) 0.0282(9) Uani 1 1 d U . .
C219 C 0.5688(3) 0.42319(16) 1.06506(14) 0.0312(9) Uani 1 1 d U . .
H219 H 0.4838 0.4239 1.0694 0.037 Uiso 1 1 calc R . .
C220 C 0.6318(3) 0.46896(15) 1.07153(14) 0.0241(8) Uani 1 1 d U . .
H220 H 0.5896 0.5009 1.0802 0.029 Uiso 1 1 calc R . .
C311 C 1.0747(3) 0.54172(13) 0.92116(14) 0.0210(7) Uani 1 1 d U . .
C312 C 0.9679(3) 0.55564(14) 0.89455(14) 0.0189(7) Uani 1 1 d U . .
C313 C 0.9602(3) 0.55222(14) 0.83804(15) 0.0218(8) Uani 1 1 d U . .
C314 C 0.8546(4) 0.56343(16) 0.81005(16) 0.0293(9) Uani 1 1 d U . .
H314 H 0.7841 0.5735 0.8290 0.035 Uiso 1 1 calc R . .
C315 C 0.8504(4) 0.56021(17) 0.75518(16) 0.0370(10) Uani 1 1 d U . .
H315 H 0.7766 0.5670 0.7372 0.044 Uiso 1 1 calc R . .
C316 C 0.9527(4) 0.54724(16) 0.72618(15) 0.0340(10) Uani 1 1 d U . .
H316 H 0.9497 0.5462 0.6885 0.041 Uiso 1 1 calc R . .
C317 C 1.0575(4) 0.53601(15) 0.75202(15) 0.0331(10) Uani 1 1 d U . .
H317 H 1.1271 0.5267 0.7321 0.040 Uiso 1 1 calc R . .
C318 C 1.0645(3) 0.53800(14) 0.80782(14) 0.0247(8) Uani 1 1 d U . .
C319 C 1.1718(3) 0.52592(15) 0.83570(15) 0.0292(9) Uani 1 1 d U . .
H319 H 1.2426 0.5173 0.8163 0.035 Uiso 1 1 calc R . .
C320 C 1.1761(3) 0.52631(14) 0.88946(15) 0.0255(9) Uani 1 1 d U . .
H320 H 1.2488 0.5160 0.9067 0.031 Uiso 1 1 calc R . .
C401 C 0.0501(7) 0.7423(3) 0.1489(3) 0.115(3) Uani 1 1 d U A .
H40A H 0.0183 0.7085 0.1640 0.138 Uiso 1 1 calc R . .
H40B H 0.1047 0.7332 0.1191 0.138 Uiso 1 1 calc R . .
C402 C -0.0495(7) 0.7755(2) 0.1296(3) 0.102(3) Uani 1 1 d U . .
H40C H -0.1280 0.7595 0.1397 0.122 Uiso 1 1 calc R . .
H40D H -0.0463 0.7788 0.0905 0.122 Uiso 1 1 calc R . .
C403 C -0.0333(6) 0.8287(2) 0.1553(3) 0.0829(18) Uani 1 1 d U . .
H40E H -0.0942 0.8343 0.1835 0.100 Uiso 1 1 calc R . .
H40F H -0.0403 0.8579 0.1289 0.100 Uiso 1 1 calc R . .
C404 C 0.0906(6) 0.82655(18) 0.1781(2) 0.0679(14) Uani 1 1 d U A .
H40G H 0.1500 0.8411 0.1525 0.082 Uiso 1 1 calc R . .
H40H H 0.0949 0.8479 0.2111 0.082 Uiso 1 1 calc R . .
C411 C 0.7543(3) 0.55884(15) 0.93418(14) 0.0212(8) Uani 1 1 d U . .
C412 C 0.8667(3) 0.58418(14) 0.92309(14) 0.0212(8) Uani 1 1 d U . .
C413 C 0.8812(3) 0.64034(14) 0.93222(14) 0.0258(9) Uani 1 1 d U . .
C414 C 0.9911(3) 0.66713(16) 0.92005(17) 0.0332(10) Uani 1 1 d U . .
H414 H 1.0565 0.6474 0.9056 0.040 Uiso 1 1 calc R . .
C415 C 1.0036(4) 0.72162(17) 0.9291(2) 0.0478(12) Uani 1 1 d U . .
H415 H 1.0770 0.7391 0.9202 0.057 Uiso 1 1 calc R . .
C416 C 0.9089(5) 0.75105(16) 0.9512(2) 0.0568(12) Uani 1 1 d U . .
H416 H 0.9189 0.7883 0.9579 0.068 Uiso 1 1 calc R . .
C417 C 0.8033(4) 0.72701(17) 0.96328(19) 0.0483(12) Uani 1 1 d U . .
H417 H 0.7401 0.7477 0.9785 0.058 Uiso 1 1 calc R . .
C418 C 0.7847(4) 0.67154(15) 0.95372(15) 0.0310(9) Uani 1 1 d U . .
C419 C 0.6733(4) 0.64569(16) 0.96263(15) 0.0330(10) Uani 1 1 d U . .
H419 H 0.6074 0.6659 0.9759 0.040 Uiso 1 1 calc R . .
C420 C 0.6580(3) 0.59247(16) 0.95264(14) 0.0262(9) Uani 1 1 d U . .
H420 H 0.5807 0.5770 0.9581 0.031 Uiso 1 1 calc R . .
O1 O 0.3397(3) 0.78281(14) 0.26311(15) 0.0627(9) Uani 1 1 d U . .
O2 O 0.2316(3) 0.66943(12) 0.23242(12) 0.0541(9) Uani 1 1 d U . .
O3 O 0.0792(4) 0.74461(13) 0.30665(14) 0.0679(10) Uani 1 1 d DU . .
C301 C 0.0729(10) 0.7106(4) 0.3549(3) 0.084(3) Uani 0.67 1 d PDU A 1
H30A H 0.0749 0.6722 0.3447 0.101 Uiso 0.67 1 calc PR A 1
H30B H 0.1431 0.7179 0.3780 0.101 Uiso 0.67 1 calc PR A 1
C302 C -0.0345(9) 0.7218(4) 0.3823(4) 0.083(3) Uani 0.67 1 d PDU A 1
H30C H -0.0168 0.7294 0.4201 0.099 Uiso 0.67 1 calc PR A 1
H30D H -0.0897 0.6907 0.3805 0.099 Uiso 0.67 1 calc PR A 1
C303 C -0.0902(14) 0.7685(5) 0.3576(6) 0.114(5) Uani 0.67 1 d PDU A 1
H30E H -0.1039 0.7973 0.3839 0.137 Uiso 0.67 1 calc PR A 1
H30F H -0.1682 0.7589 0.3410 0.137 Uiso 0.67 1 calc PR A 1
C304 C -0.0011(12) 0.7853(4) 0.3170(5) 0.123(4) Uani 0.67 1 d PDU A 1
H30G H -0.0437 0.7952 0.2839 0.147 Uiso 0.67 1 calc PR A 1
H30H H 0.0433 0.8172 0.3298 0.147 Uiso 0.67 1 calc PR A 1
C30A C 0.0851(17) 0.7586(10) 0.3560(6) 0.097(5) Uani 0.33 1 d PDU A 2
H30I H 0.1222 0.7945 0.3589 0.116 Uiso 0.33 1 calc PR A 2
H30J H 0.1364 0.7328 0.3757 0.116 Uiso 0.33 1 calc PR A 2
C30B C -0.0391(17) 0.7595(13) 0.3798(7) 0.088(6) Uani 0.33 1 d PDU A 2
H30K H -0.0469 0.7319 0.4078 0.105 Uiso 0.33 1 calc PR A 2
H30L H -0.0569 0.7951 0.3953 0.105 Uiso 0.33 1 calc PR A 2
C30C C -0.1209(17) 0.7480(10) 0.3353(8) 0.088(6) Uani 0.33 1 d PDU A 2
H30M H -0.1595 0.7125 0.3401 0.106 Uiso 0.33 1 calc PR A 2
H30N H -0.1849 0.7756 0.3331 0.106 Uiso 0.33 1 calc PR A 2
C30D C -0.0523(14) 0.7483(12) 0.2903(7) 0.112(6) Uani 0.33 1 d PDU A 2
H30O H -0.0665 0.7818 0.2701 0.134 Uiso 0.33 1 calc PR A 2
H30P H -0.0739 0.7176 0.2674 0.134 Uiso 0.33 1 calc PR A 2
O4 O 0.1149(4) 0.77137(12) 0.18874(13) 0.0617(10) Uani 1 1 d U . .
Li Li 0.1942(8) 0.7429(3) 0.2496(3) 0.0570(18) Uani 1 1 d U A .
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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 '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
N3 Yb N4 120.91(10) . . ?
N3 Yb N1 99.63(10) . . ?
N4 Yb N1 111.39(10) . . ?
N3 Yb N2 103.72(10) . . ?
N4 Yb N2 100.35(9) . . ?
N1 Yb N2 122.10(10) . . ?
N3 Yb C211 132.20(11) . . ?
N4 Yb C211 90.78(10) . . ?
N1 Yb C211 100.27(11) . . ?
N2 Yb C211 30.67(10) . . ?
N3 Yb C411 97.36(11) . . ?
N4 Yb C411 30.51(10) . . ?
N1 Yb C411 139.38(11) . . ?
N2 Yb C411 88.69(10) . . ?
C211 Yb C411 94.96(11) . . ?
N3 Yb C212 134.85(10) . . ?
N4 Yb C212 103.28(10) . . ?
N1 Yb C212 69.85(11) . . ?
N2 Yb C212 56.13(10) . . ?
C211 Yb C212 30.48(10) . . ?
C411 Yb C212 119.48(10) . . ?
N3 Yb C111 92.54(10) . . ?
N4 Yb C111 136.76(11) . . ?
N1 Yb C111 29.69(11) . . ?
N2 Yb C111 96.75(11) . . ?
C211 Yb C111 84.18(11) . . ?
C411 Yb C111 167.26(11) . . ?
C212 Yb C111 56.16(11) . . ?
N3 Yb C311 30.01(10) . . ?
N4 Yb C311 96.73(10) . . ?
N1 Yb C311 94.36(10) . . ?
N2 Yb C311 129.21(10) . . ?
C211 Yb C311 159.86(10) . . ?
C411 Yb C311 82.56(10) . . ?
C212 Yb C311 157.94(11) . . ?
C111 Yb C311 102.55(10) . . ?
N3 Yb C112 105.71(10) . . ?
N4 Yb C112 133.36(10) . . ?
N1 Yb C112 55.12(10) . . ?
N2 Yb C112 67.69(10) . . ?
C211 Yb C112 55.33(10) . . ?
C411 Yb C112 150.05(10) . . ?
C212 Yb C112 31.69(10) . . ?
C111 Yb C112 29.93(11) . . ?
C311 Yb C112 126.43(10) . . ?
N3 Yb C412 67.99(10) . . ?
N4 Yb C412 55.07(10) . . ?
N1 Yb C412 137.99(10) . . ?
N2 Yb C412 99.91(10) . . ?
C211 Yb C412 117.98(10) . . ?
C411 Yb C412 29.76(10) . . ?
C212 Yb C412 146.94(10) . . ?
C111 Yb C412 156.85(10) . . ?
C311 Yb C412 54.34(10) . . ?
C112 Yb C412 165.00(10) . . ?
N3 Yb C312 54.60(10) . . ?
N4 Yb C312 68.03(10) . . ?
N1 Yb C312 108.61(10) . . ?
N2 Yb C312 128.16(10) . . ?
C211 Yb C312 148.77(10) . . ?
C411 Yb C312 55.10(10) . . ?
C212 Yb C312 170.31(10) . . ?
C111 Yb C312 127.02(11) . . ?
C311 Yb C312 29.09(10) . . ?
C112 Yb C312 154.77(10) . . ?
C412 Yb C312 30.94(10) . . ?
C111 N1 C11 115.5(3) . . ?
C111 N1 Yb 94.5(2) . . ?
C11 N1 Yb 135.7(2) . . ?
C211 N2 C21 120.9(3) . . ?
C211 N2 Yb 91.0(2) . . ?
C21 N2 Yb 123.6(2) . . ?
C311 N3 C31 121.1(3) . . ?
C311 N3 Yb 95.9(2) . . ?
C31 N3 Yb 124.4(2) . . ?
C411 N4 C41 120.5(3) . . ?
C411 N4 Yb 93.48(19) . . ?
C41 N4 Yb 123.1(2) . . ?
N1 C11 C12 114.9(3) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C15 110.9(3) . . ?
C13 C12 C11 110.9(3) . . ?
C15 C12 C11 110.1(3) . . ?
C13 C12 C14 109.2(3) . . ?
C15 C12 C14 108.5(3) . . ?
C11 C12 C14 107.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C21 C22 116.5(3) . . ?
N2 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C24 109.3(4) . . ?
C23 C22 C21 112.6(3) . . ?
C24 C22 C21 110.0(3) . . ?
C23 C22 C25 108.9(4) . . ?
C24 C22 C25 110.4(4) . . ?
C21 C22 C25 105.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C31 C32 116.0(3) . . ?
N3 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N3 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C35 C32 C33 110.7(4) . . ?
C35 C32 C34 109.7(3) . . ?
C33 C32 C34 109.0(3) . . ?
C35 C32 C31 107.5(3) . . ?
C33 C32 C31 109.0(3) . . ?
C34 C32 C31 111.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C41 C42 117.8(3) . . ?
N4 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
N4 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C44 C42 C43 109.5(3) . . ?
C44 C42 C45 108.5(4) . . ?
C43 C42 C45 110.1(4) . . ?
C44 C42 C41 111.4(3) . . ?
C43 C42 C41 106.9(3) . . ?
C45 C42 C41 110.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C101 C102 105.9(6) . . ?
O1 C101 H10A 110.6 . . ?
C102 C101 H10A 110.6 . . ?
O1 C101 H10B 110.6 . . ?
C102 C101 H10B 110.6 . . ?
H10A C101 H10B 108.7 . . ?
C101 C102 C103 105.7(6) . . ?
C101 C102 H10C 110.6 . . ?
C103 C102 H10C 110.6 . . ?
C101 C102 H10D 110.6 . . ?
C103 C102 H10D 110.6 . . ?
H10C C102 H10D 108.7 . . ?
C102 C103 C104 105.9(6) . . ?
C102 C103 H10E 110.6 . . ?
C104 C103 H10E 110.6 . . ?
C102 C103 H10F 110.6 . . ?
C104 C103 H10F 110.6 . . ?
H10E C103 H10F 108.7 . . ?
O1 C104 C103 105.4(6) . . ?
O1 C104 H10G 110.7 . . ?
C103 C104 H10G 110.7 . . ?
O1 C104 H10H 110.7 . . ?
C103 C104 H10H 110.7 . . ?
H10G C104 H10H 108.8 . . ?
N1 C111 C112 118.4(3) . . ?
N1 C111 C120 124.4(4) . . ?
C112 C111 C120 117.1(4) . . ?
N1 C111 Yb 55.79(17) . . ?
C112 C111 Yb 78.0(2) . . ?
C120 C111 Yb 137.7(2) . . ?
C113 C112 C111 120.2(3) . . ?
C113 C112 C212 118.3(3) . . ?
C111 C112 C212 121.2(3) . . ?
C113 C112 Yb 135.7(3) . . ?
C111 C112 Yb 72.1(2) . . ?
C212 C112 Yb 71.0(2) . . ?
C114 C113 C112 122.7(3) . . ?
C114 C113 C118 117.3(4) . . ?
C112 C113 C118 119.9(4) . . ?
C115 C114 C113 121.6(4) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C114 C115 C116 120.8(4) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C117 C116 C115 119.7(4) . . ?
C117 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C116 C117 C118 120.9(4) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C119 C118 C117 121.5(4) . . ?
C119 C118 C113 118.8(4) . . ?
C117 C118 C113 119.7(4) . . ?
C120 C119 C118 121.9(4) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
C119 C120 C111 121.9(4) . . ?
C119 C120 H120 119.1 . . ?
C111 C120 H120 119.1 . . ?
O2 C201 C202 107.1(4) . . ?
O2 C201 H20A 110.3 . . ?
C202 C201 H20A 110.3 . . ?
O2 C201 H20B 110.3 . . ?
C202 C201 H20B 110.3 . . ?
H20A C201 H20B 108.6 . . ?
C203 C202 C201 101.3(5) . . ?
C203 C202 H20C 111.5 . . ?
C201 C202 H20C 111.5 . . ?
C203 C202 H20D 111.5 . . ?
C201 C202 H20D 111.5 . . ?
H20C C202 H20D 109.3 . . ?
C202 C203 C204 106.2(5) . . ?
C202 C203 H20E 110.5 . . ?
C204 C203 H20E 110.5 . . ?
C202 C203 H20F 110.5 . . ?
C204 C203 H20F 110.5 . . ?
H20E C203 H20F 108.7 . . ?
O2 C204 C203 104.9(5) . . ?
O2 C204 H20G 110.8 . . ?
C203 C204 H20G 110.8 . . ?
O2 C204 H20H 110.8 . . ?
C203 C204 H20H 110.8 . . ?
H20G C204 H20H 108.8 . . ?
N2 C211 C212 117.5(3) . . ?
N2 C211 C220 125.1(3) . . ?
C212 C211 C220 117.2(3) . . ?
N2 C211 Yb 58.33(16) . . ?
C212 C211 Yb 76.2(2) . . ?
C220 C211 Yb 133.5(2) . . ?
C211 C212 C213 119.7(3) . . ?
C211 C212 C112 120.9(3) . . ?
C213 C212 C112 118.9(3) . . ?
C211 C212 Yb 73.4(2) . . ?
C213 C212 Yb 127.7(2) . . ?
C112 C212 Yb 77.3(2) . . ?
C214 C213 C218 117.4(3) . . ?
C214 C213 C212 122.4(3) . . ?
C218 C213 C212 120.2(3) . . ?
C215 C214 C213 121.3(4) . . ?
C215 C214 H214 119.3 . . ?
C213 C214 H214 119.3 . . ?
C214 C215 C216 120.5(4) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C217 C216 C215 120.1(4) . . ?
C217 C216 H216 120.0 . . ?
C215 C216 H216 120.0 . . ?
C216 C217 C218 120.9(4) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C219 C218 C217 122.0(3) . . ?
C219 C218 C213 118.2(3) . . ?
C217 C218 C213 119.7(4) . . ?
C220 C219 C218 122.0(3) . . ?
C220 C219 H219 119.0 . . ?
C218 C219 H219 119.0 . . ?
C219 C220 C211 122.2(4) . . ?
C219 C220 H220 118.9 . . ?
C211 C220 H220 118.9 . . ?
N3 C311 C312 118.4(3) . . ?
N3 C311 C320 123.9(3) . . ?
C312 C311 C320 117.6(3) . . ?
N3 C311 Yb 54.07(17) . . ?
C312 C311 Yb 79.7(2) . . ?
C320 C311 Yb 136.5(2) . . ?
C311 C312 C313 120.8(3) . . ?
C311 C312 C412 121.0(3) . . ?
C313 C312 C412 117.3(3) . . ?
C311 C312 Yb 71.23(19) . . ?
C313 C312 Yb 137.6(2) . . ?
C412 C312 Yb 73.77(19) . . ?
C314 C313 C312 122.8(3) . . ?
C314 C313 C318 117.4(3) . . ?
C312 C313 C318 119.8(3) . . ?
C315 C314 C313 121.4(4) . . ?
C315 C314 H314 119.3 . . ?
C313 C314 H314 119.3 . . ?
C314 C315 C316 120.7(4) . . ?
C314 C315 H315 119.6 . . ?
C316 C315 H315 119.6 . . ?
C317 C316 C315 119.6(4) . . ?
C317 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C316 C317 C318 121.1(4) . . ?
C316 C317 H317 119.4 . . ?
C318 C317 H317 119.4 . . ?
C317 C318 C319 122.3(3) . . ?
C317 C318 C313 119.7(3) . . ?
C319 C318 C313 118.0(3) . . ?
C320 C319 C318 121.6(3) . . ?
C320 C319 H319 119.2 . . ?
C318 C319 H319 119.2 . . ?
C319 C320 C311 122.1(3) . . ?
C319 C320 H320 118.9 . . ?
C311 C320 H320 118.9 . . ?
O4 C401 C402 108.9(5) . . ?
O4 C401 H40A 109.9 . . ?
C402 C401 H40A 109.9 . . ?
O4 C401 H40B 109.9 . . ?
C402 C401 H40B 109.9 . . ?
H40A C401 H40B 108.3 . . ?
C401 C402 C403 105.7(5) . . ?
C401 C402 H40C 110.6 . . ?
C403 C402 H40C 110.6 . . ?
C401 C402 H40D 110.6 . . ?
C403 C402 H40D 110.6 . . ?
H40C C402 H40D 108.7 . . ?
C402 C403 C404 104.3(5) . . ?
C402 C403 H40E 110.9 . . ?
C404 C403 H40E 110.9 . . ?
C402 C403 H40F 110.9 . . ?
C404 C403 H40F 110.9 . . ?
H40E C403 H40F 108.9 . . ?
O4 C404 C403 106.3(5) . . ?
O4 C404 H40G 110.5 . . ?
C403 C404 H40G 110.5 . . ?
O4 C404 H40H 110.5 . . ?
C403 C404 H40H 110.5 . . ?
H40G C404 H40H 108.7 . . ?
N4 C411 C412 117.7(3) . . ?
N4 C411 C420 125.1(3) . . ?
C412 C411 C420 117.1(3) . . ?
N4 C411 Yb 56.00(16) . . ?
C412 C411 Yb 79.4(2) . . ?
C420 C411 Yb 133.3(2) . . ?
C411 C412 C413 120.1(3) . . ?
C411 C412 C312 122.3(3) . . ?
C413 C412 C312 117.1(3) . . ?
C411 C412 Yb 70.8(2) . . ?
C413 C412 Yb 134.7(2) . . ?
C312 C412 Yb 75.29(19) . . ?
C414 C413 C412 121.5(3) . . ?
C414 C413 C418 117.8(3) . . ?
C412 C413 C418 120.7(3) . . ?
C415 C414 C413 120.7(4) . . ?
C415 C414 H414 119.6 . . ?
C413 C414 H414 119.6 . . ?
C414 C415 C416 120.4(4) . . ?
C414 C415 H415 119.8 . . ?
C416 C415 H415 119.8 . . ?
C417 C416 C415 120.5(4) . . ?
C417 C416 H416 119.7 . . ?
C415 C416 H416 119.7 . . ?
C416 C417 C418 121.4(4) . . ?
C416 C417 H417 119.3 . . ?
C418 C417 H417 119.3 . . ?
C419 C418 C417 123.0(4) . . ?
C419 C418 C413 117.8(3) . . ?
C417 C418 C413 119.1(4) . . ?
C420 C419 C418 121.7(4) . . ?
C420 C419 H419 119.2 . . ?
C418 C419 H419 119.2 . . ?
C419 C420 C411 122.4(4) . . ?
C419 C420 H420 118.8 . . ?
C411 C420 H420 118.8 . . ?
C104 O1 C101 108.1(4) . . ?
C104 O1 Li 123.3(4) . . ?
C101 O1 Li 128.4(4) . . ?
C201 O2 C204 108.8(4) . . ?
C201 O2 Li 125.3(4) . . ?
C204 O2 Li 125.8(4) . . ?
C30A O3 C304 69.7(11) . . ?
C30A O3 C301 50.9(11) . . ?
C304 O3 C301 103.7(6) . . ?
C30A O3 C30D 107.1(11) . . ?
C304 O3 C30D 52.0(10) . . ?
C301 O3 C30D 102.3(11) . . ?
C30A O3 Li 133.7(10) . . ?
C304 O3 Li 126.0(5) . . ?
C301 O3 Li 129.1(5) . . ?
C30D O3 Li 115.8(8) . . ?
C302 C301 O3 109.1(7) . . ?
C302 C301 H30A 109.9 . . ?
O3 C301 H30A 109.9 . . ?
C302 C301 H30B 109.9 . . ?
O3 C301 H30B 109.9 . . ?
H30A C301 H30B 108.3 . . ?
C301 C302 C303 108.0(9) . . ?
C301 C302 H30C 110.1 . . ?
C303 C302 H30C 110.1 . . ?
C301 C302 H30D 110.1 . . ?
C303 C302 H30D 110.1 . . ?
H30C C302 H30D 108.4 . . ?
C302 C303 C304 103.8(9) . . ?
C302 C303 H30E 111.0 . . ?
C304 C303 H30E 111.0 . . ?
C302 C303 H30F 111.0 . . ?
C304 C303 H30F 111.0 . . ?
H30E C303 H30F 109.0 . . ?
O3 C304 C303 110.7(8) . . ?
O3 C304 H30G 109.5 . . ?
C303 C304 H30G 109.5 . . ?
O3 C304 H30H 109.5 . . ?
C303 C304 H30H 109.5 . . ?
H30G C304 H30H 108.1 . . ?
O3 C30A C30B 110.0(13) . . ?
O3 C30A H30I 109.7 . . ?
C30B C30A H30I 109.7 . . ?
O3 C30A H30J 109.7 . . ?
C30B C30A H30J 109.7 . . ?
H30I C30A H30J 108.2 . . ?
C30C C30B C30A 104.9(14) . . ?
C30C C30B H30K 110.8 . . ?
C30A C30B H30K 110.8 . . ?
C30C C30B H30L 110.8 . . ?
C30A C30B H30L 110.8 . . ?
H30K C30B H30L 108.8 . . ?
C30D C30C C30B 106.7(15) . . ?
C30D C30C H30M 110.4 . . ?
C30B C30C H30M 110.4 . . ?
C30D C30C H30N 110.4 . . ?
C30B C30C H30N 110.4 . . ?
H30M C30C H30N 108.6 . . ?
C30C C30D O3 108.0(13) . . ?
C30C C30D H30O 110.1 . . ?
O3 C30D H30O 110.1 . . ?
C30C C30D H30P 110.1 . . ?
O3 C30D H30P 110.1 . . ?
H30O C30D H30P 108.4 . . ?
C404 O4 C401 105.2(4) . . ?
C404 O4 Li 126.7(4) . . ?
C401 O4 Li 127.4(4) . . ?
O4 Li O3 106.7(5) . . ?
O4 Li O1 109.7(4) . . ?
O3 Li O1 114.4(4) . . ?
O4 Li O2 105.8(4) . . ?
O3 Li O2 109.4(4) . . ?
O1 Li O2 110.5(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
Yb N3 2.227(3) . ?
Yb N4 2.252(2) . ?
Yb N1 2.262(3) . ?
Yb N2 2.281(3) . ?
Yb C211 2.680(3) . ?
Yb C411 2.711(3) . ?
Yb C212 2.716(4) . ?
Yb C111 2.727(4) . ?
Yb C311 2.735(3) . ?
Yb C112 2.803(4) . ?
Yb C412 2.821(4) . ?
Yb C312 2.842(3) . ?
N1 C111 1.355(5) . ?
N1 C11 1.462(4) . ?
N2 C211 1.367(4) . ?
N2 C21 1.469(5) . ?
N3 C311 1.375(4) . ?
N3 C31 1.455(4) . ?
N4 C411 1.379(5) . ?
N4 C41 1.451(4) . ?
C11 C12 1.535(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(5) . ?
C12 C15 1.523(5) . ?
C12 C14 1.537(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.543(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.513(6) . ?
C22 C24 1.515(6) . ?
C22 C25 1.547(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.547(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C35 1.520(5) . ?
C32 C33 1.525(5) . ?
C32 C34 1.532(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C41 C42 1.546(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.523(5) . ?
C42 C43 1.525(5) . ?
C42 C45 1.533(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C101 O1 1.439(6) . ?
C101 C102 1.485(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.499(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.505(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O1 1.421(6) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C111 C112 1.430(5) . ?
C111 C120 1.448(5) . ?
C112 C113 1.428(5) . ?
C112 C212 1.510(5) . ?
C113 C114 1.409(5) . ?
C113 C118 1.430(5) . ?
C114 C115 1.363(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.400(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.365(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.410(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.405(5) . ?
C119 C120 1.353(5) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C201 O2 1.441(6) . ?
C201 C202 1.509(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.475(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.491(8) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 O2 1.445(6) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C211 C212 1.419(5) . ?
C211 C220 1.448(5) . ?
C212 C213 1.443(5) . ?
C213 C214 1.415(5) . ?
C213 C218 1.427(5) . ?
C214 C215 1.377(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.400(6) . ?
C215 H215 0.9500 . ?
C216 C217 1.360(6) . ?
C216 H216 0.9500 . ?
C217 C218 1.417(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.409(5) . ?
C219 C220 1.348(5) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C311 C312 1.405(5) . ?
C311 C320 1.432(5) . ?
C312 C313 1.429(5) . ?
C312 C412 1.511(5) . ?
C313 C314 1.395(5) . ?
C313 C318 1.430(5) . ?
C314 C315 1.386(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.388(6) . ?
C315 H315 0.9500 . ?
C316 C317 1.361(5) . ?
C316 H316 0.9500 . ?
C317 C318 1.409(5) . ?
C317 H317 0.9500 . ?
C318 C319 1.414(5) . ?
C319 C320 1.356(5) . ?
C319 H319 0.9500 . ?
C320 H320 0.9500 . ?
C401 O4 1.433(7) . ?
C401 C402 1.463(9) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.487(8) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.491(8) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 O4 1.428(5) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C411 C412 1.425(5) . ?
C411 C420 1.436(5) . ?
C412 C413 1.428(5) . ?
C413 C414 1.423(5) . ?
C413 C418 1.430(5) . ?
C414 C415 1.385(6) . ?
C414 H414 0.9500 . ?
C415 C416 1.397(6) . ?
C415 H415 0.9500 . ?
C416 C417 1.350(7) . ?
C416 H416 0.9500 . ?
C417 C418 1.419(6) . ?
C417 H417 0.9500 . ?
C418 C419 1.411(5) . ?
C419 C420 1.362(5) . ?
C419 H419 0.9500 . ?
C420 H420 0.9500 . ?
O1 Li 1.926(9) . ?
O2 Li 1.929(9) . ?
O3 C30A 1.292(14) . ?
O3 C304 1.375(9) . ?
O3 C301 1.484(8) . ?
O3 C30D 1.518(15) . ?
O3 Li 1.922(9) . ?
C301 C302 1.405(12) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.457(13) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.484(13) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C30A C30B 1.503(18) . ?
C30A H30I 0.9900 . ?
C30A H30J 0.9900 . ?
C30B C30C 1.471(18) . ?
C30B H30K 0.9900 . ?
C30B H30L 0.9900 . ?
C30C C30D 1.365(18) . ?
C30C H30M 0.9900 . ?
C30C H30N 0.9900 . ?
C30D H30O 0.9900 . ?
C30D H30P 0.9900 . ?
O4 Li 1.905(9) . ?
