#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/78/4107873.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_4107873
loop_
_publ_author_name
'Alfred J. Wooten'
'Patrick J. Carroll'
'Patrick J. Walsh'
_publ_section_title
;
 Insight into Substrate Binding in Shibasaki's Li3(THF)n(BINOLate)3Ln
 Complexes and Implications in Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7407
_journal_page_last               7419
_journal_paper_doi               10.1021/ja7107933
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C97.5 H73.5 Li3 N7.5 O6 Yb'
_chemical_formula_weight         1640.00
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                   17.9880(6)
_cell_length_b                   31.6872(10)
_cell_length_c                   14.5672(5)
_cell_measurement_temperature    143(1)
_cell_volume                     8303.1(5)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44360
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.851
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         18914
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                15847
_reflns_number_total             18914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7107933-file012.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C195 H147 Li6 N15 O12 Yb2'
_cod_original_formula_weight         3280.00
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21 21 2 '
_cod_database_code               4107873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Yb1 Yb 0.270573(13) 0.808559(7) 0.766621(17) 0.02611(8) Uani 1 1 d .
O1 O 0.3454(2) 0.78625(12) 0.8806(3) 0.0256(8) Uani 1 1 d .
O2 O 0.3166(2) 0.74384(13) 0.7176(3) 0.0330(9) Uani 1 1 d .
O3 O 0.1830(2) 0.85855(12) 0.7759(3) 0.0325(9) Uani 1 1 d .
O4 O 0.3301(2) 0.86462(12) 0.8322(3) 0.0299(9) Uani 1 1 d .
O5 O 0.1898(2) 0.76058(13) 0.8215(3) 0.0295(9) Uani 1 1 d .
O6 O 0.1921(2) 0.80254(13) 0.6445(2) 0.0297(8) Uani 1 1 d .
C1 C 0.3424(3) 0.74782(18) 0.9174(4) 0.0267(12) Uani 1 1 d .
C2 C 0.2969(3) 0.7420(2) 0.9964(4) 0.0330(13) Uani 1 1 d .
H2 H 0.2715 0.7651 1.0203 0.044 Uiso 1 1 calc R
C3 C 0.2893(3) 0.7039(2) 1.0382(4) 0.0368(15) Uani 1 1 d .
H3 H 0.2601 0.7015 1.0906 0.049 Uiso 1 1 calc R
C4 C 0.3256(4) 0.6676(2) 1.0024(5) 0.0370(15) Uani 1 1 d .
C5 C 0.3168(4) 0.6267(2) 1.0428(5) 0.0486(18) Uani 1 1 d .
H5 H 0.2873 0.6236 1.0949 0.065 Uiso 1 1 calc R
C6 C 0.3511(4) 0.5918(2) 1.0060(5) 0.0495(18) Uani 1 1 d .
H6 H 0.3453 0.5654 1.0331 0.066 Uiso 1 1 calc R
C7 C 0.3947(4) 0.5963(2) 0.9274(6) 0.0463(18) Uani 1 1 d .
H7 H 0.4173 0.5725 0.9025 0.062 Uiso 1 1 calc R
C8 C 0.4055(3) 0.6345(2) 0.8857(5) 0.0354(14) Uani 1 1 d .
H8 H 0.4346 0.6361 0.8331 0.047 Uiso 1 1 calc R
C9 C 0.3720(3) 0.67262(19) 0.9227(4) 0.0302(13) Uani 1 1 d .
C10 C 0.3807(3) 0.71340(18) 0.8805(4) 0.0271(12) Uani 1 1 d .
C11 C 0.4247(3) 0.71816(18) 0.7946(4) 0.0299(12) Uani 1 1 d .
C12 C 0.5027(3) 0.70965(19) 0.7894(4) 0.0311(13) Uani 1 1 d .
C13 C 0.5454(3) 0.69892(19) 0.8697(5) 0.0360(14) Uani 1 1 d .
H13 H 0.5218 0.6960 0.9261 0.048 Uiso 1 1 calc R
C14 C 0.6208(4) 0.6930(3) 0.8636(5) 0.0468(16) Uani 1 1 d .
H14 H 0.6478 0.6873 0.9166 0.062 Uiso 1 1 calc R
C15 C 0.6579(4) 0.6953(2) 0.7798(5) 0.0524(18) Uani 1 1 d .
H15 H 0.7085 0.6894 0.7764 0.070 Uiso 1 1 calc R
C16 C 0.6197(4) 0.7061(2) 0.7035(6) 0.0496(19) Uani 1 1 d .
H16 H 0.6454 0.7092 0.6485 0.066 Uiso 1 1 calc R
C17 C 0.5412(4) 0.7130(2) 0.7045(5) 0.0384(15) Uani 1 1 d .
C18 C 0.5006(4) 0.7236(2) 0.6253(5) 0.0441(17) Uani 1 1 d .
H18 H 0.5246 0.7247 0.5688 0.059 Uiso 1 1 calc R
C19 C 0.4268(4) 0.7324(2) 0.6300(5) 0.0427(17) Uani 1 1 d .
H19 H 0.4012 0.7388 0.5764 0.057 Uiso 1 1 calc R
C20 C 0.3869(3) 0.73192(18) 0.7162(4) 0.0318(14) Uani 1 1 d .
C21 C 0.1664(3) 0.88096(17) 0.8514(4) 0.0290(12) Uani 1 1 d .
C22 C 0.1077(4) 0.8669(2) 0.9072(5) 0.0397(16) Uani 1 1 d .
H22 H 0.0814 0.8429 0.8899 0.053 Uiso 1 1 calc R
C23 C 0.0880(4) 0.8872(2) 0.9860(5) 0.0449(17) Uani 1 1 d .
H23 H 0.0489 0.8769 1.0210 0.060 Uiso 1 1 calc R
C24 C 0.1267(4) 0.9243(2) 1.0157(5) 0.0395(15) Uani 1 1 d .
C25 C 0.1084(5) 0.9446(3) 1.0974(5) 0.0515(19) Uani 1 1 d .
H25 H 0.0689 0.9346 1.1323 0.069 Uiso 1 1 calc R
C26 C 0.1476(5) 0.9791(3) 1.1275(6) 0.056(2) Uani 1 1 d .
H26 H 0.1352 0.9925 1.1823 0.075 Uiso 1 1 calc R
C27 C 0.2088(5) 0.9942(2) 1.0718(5) 0.055(2) Uani 1 1 d .
H27 H 0.2358 1.0177 1.0903 0.073 Uiso 1 1 calc R
C28 C 0.2267(5) 0.97432(19) 0.9936(4) 0.0427(15) Uani 1 1 d .
H28 H 0.2669 0.9842 0.9597 0.057 Uiso 1 1 calc R
C29 C 0.1869(4) 0.93879(19) 0.9602(4) 0.0343(14) Uani 1 1 d .
C30 C 0.2058(3) 0.91757(17) 0.8761(4) 0.0295(13) Uani 1 1 d .
C31 C 0.2697(4) 0.93181(16) 0.8186(4) 0.0295(11) Uani 1 1 d .
C32 C 0.2696(4) 0.97319(18) 0.7771(4) 0.0368(13) Uani 1 1 d .
C33 C 0.2064(4) 1.0006(2) 0.7831(5) 0.0437(17) Uani 1 1 d .
H33 H 0.1643 0.9918 0.8150 0.058 Uiso 1 1 calc R
C34 C 0.2072(5) 1.0394(2) 0.7426(6) 0.056(2) Uani 1 1 d .
H34 H 0.1653 1.0565 0.7468 0.074 Uiso 1 1 calc R
C35 C 0.2697(6) 1.0540(2) 0.6949(6) 0.064(2) Uani 1 1 d .
H35 H 0.2699 1.0807 0.6687 0.085 Uiso 1 1 calc R
C36 C 0.3308(5) 1.0280(3) 0.6876(6) 0.058(2) Uani 1 1 d .
H36 H 0.3724 1.0377 0.6560 0.077 Uiso 1 1 calc R
C37 C 0.3323(4) 0.9872(2) 0.7267(5) 0.0414(15) Uani 1 1 d .
C38 C 0.3942(4) 0.9599(2) 0.7173(5) 0.0434(16) Uani 1 1 d .
H38 H 0.4361 0.9690 0.6856 0.058 Uiso 1 1 calc R
C39 C 0.3927(3) 0.92015(18) 0.7546(4) 0.0345(13) Uani 1 1 d .
H39 H 0.4342 0.9029 0.7486 0.046 Uiso 1 1 calc R
C40 C 0.3288(3) 0.90438(18) 0.8026(4) 0.0311(12) Uani 1 1 d .
C41 C 0.1174(3) 0.7545(2) 0.8073(4) 0.0309(13) Uani 1 1 d .
C42 C 0.0671(4) 0.7584(2) 0.8811(4) 0.0365(14) Uani 1 1 d .
H42 H 0.0859 0.7647 0.9389 0.049 Uiso 1 1 calc R
C43 C -0.0069(4) 0.7533(2) 0.8717(5) 0.0419(16) Uani 1 1 d .
H43 H -0.0377 0.7572 0.9222 0.056 Uiso 1 1 calc R
C44 C -0.0380(3) 0.7423(2) 0.7867(4) 0.0364(14) Uani 1 1 d .
C45 C -0.1157(3) 0.7369(2) 0.7733(6) 0.0480(17) Uani 1 1 d .
H45 H -0.1476 0.7407 0.8228 0.064 Uiso 1 1 calc R
C46 C -0.1452(4) 0.7261(2) 0.6886(5) 0.0442(17) Uani 1 1 d .
H46 H -0.1960 0.7219 0.6817 0.059 Uiso 1 1 calc R
C47 C -0.0980(4) 0.7218(2) 0.6148(5) 0.0432(16) Uani 1 1 d .
H47 H -0.1177 0.7155 0.5574 0.058 Uiso 1 1 calc R
C48 C -0.0225(3) 0.7267(2) 0.6237(5) 0.0362(15) Uani 1 1 d .
H48 H 0.0078 0.7233 0.5725 0.048 Uiso 1 1 calc R
C49 C 0.0101(3) 0.7369(2) 0.7093(4) 0.0311(13) Uani 1 1 d .
C50 C 0.0885(3) 0.74179(18) 0.7200(4) 0.0292(12) Uani 1 1 d .
C51 C 0.1397(3) 0.7325(2) 0.6405(4) 0.0300(13) Uani 1 1 d .
C52 C 0.1416(3) 0.6912(2) 0.6008(4) 0.0334(12) Uani 1 1 d .
C53 C 0.1041(3) 0.6565(2) 0.6387(4) 0.0348(14) Uani 1 1 d .
H53 H 0.0741 0.6607 0.6899 0.046 Uiso 1 1 calc R
C54 C 0.1099(4) 0.6169(2) 0.6033(5) 0.0405(16) Uani 1 1 d .
H54 H 0.0864 0.5944 0.6321 0.054 Uiso 1 1 calc R
C55 C 0.1509(4) 0.6104(2) 0.5243(6) 0.054(2) Uani 1 1 d .
H55 H 0.1529 0.5836 0.4980 0.071 Uiso 1 1 calc R
C56 C 0.1879(4) 0.6429(2) 0.4853(5) 0.0486(18) Uani 1 1 d .
H56 H 0.2161 0.6379 0.4329 0.065 Uiso 1 1 calc R
C57 C 0.1853(3) 0.6837(2) 0.5211(4) 0.0369(14) Uani 1 1 d .
C58 C 0.2259(4) 0.7173(2) 0.4820(4) 0.0433(15) Uani 1 1 d .
H58 H 0.2529 0.7129 0.4284 0.058 Uiso 1 1 calc R
C59 C 0.2256(4) 0.7564(2) 0.5229(4) 0.0359(13) Uani 1 1 d .
H59 H 0.2526 0.7782 0.4963 0.048 Uiso 1 1 calc R
C60 C 0.1849(3) 0.76426(19) 0.6047(4) 0.0285(12) Uani 1 1 d .
N1 N 0.5031(3) 0.84422(19) 0.9004(5) 0.0478(15) Uani 1 1 d .
C61 C 0.5387(4) 0.8115(3) 0.8646(7) 0.066(3) Uani 1 1 d .
H61 H 0.5172 0.7849 0.8710 0.088 Uiso 1 1 calc R
C62 C 0.6039(5) 0.8142(4) 0.8197(8) 0.085(3) Uani 1 1 d .
H62 H 0.6263 0.7902 0.7954 0.112 Uiso 1 1 calc R
C63 C 0.6372(5) 0.8537(4) 0.8104(8) 0.082(3) Uani 1 1 d .
H63 H 0.6820 0.8568 0.7791 0.109 Uiso 1 1 calc R
C64 C 0.6020(5) 0.8879(3) 0.8486(7) 0.068(3) Uani 1 1 d .
H64 H 0.6224 0.9148 0.8443 0.090 Uiso 1 1 calc R
C65 C 0.5359(4) 0.8813(2) 0.8935(6) 0.054(2) Uani 1 1 d .
H65 H 0.5128 0.9044 0.9206 0.071 Uiso 1 1 calc R
N2 N 0.3744(3) 0.85835(18) 1.0559(4) 0.0428(13) Uani 1 1 d D
C66 C 0.4234(4) 0.8589(3) 1.1211(5) 0.0531(19) Uani 1 1 d D
H66 H 0.4698 0.8473 1.1088 0.071 Uiso 1 1 calc R
C67 C 0.4115(5) 0.8753(3) 1.2068(6) 0.070(3) Uani 1 1 d D
H67 H 0.4491 0.8750 1.2506 0.094 Uiso 1 1 calc R
C68 C 0.3450(5) 0.8918(3) 1.2262(5) 0.065(2) Uani 1 1 d D
H68 H 0.3353 0.9034 1.2836 0.086 Uiso 1 1 calc R
C69 C 0.2917(4) 0.8912(3) 1.1596(5) 0.058(2) Uani 1 1 d D
H69 H 0.2445 0.9020 1.1712 0.077 Uiso 1 1 calc R
C70 C 0.3085(4) 0.8749(2) 1.0769(5) 0.0483(17) Uani 1 1 d D
H70 H 0.2720 0.8751 1.0317 0.064 Uiso 1 1 calc R
N3 N 0.0164(4) 0.8477(3) 0.6676(6) 0.078(2) Uani 1 1 d DU
C71 C -0.0193(6) 0.8460(7) 0.7426(8) 0.164(6) Uani 1 1 d DU
H71 H 0.0080 0.8438 0.7966 0.218 Uiso 1 1 calc R
C72 C -0.0958(6) 0.8470(7) 0.7498(8) 0.172(7) Uani 1 1 d DU
H72 H -0.1189 0.8520 0.8058 0.229 Uiso 1 1 calc R
C73 C -0.1354(6) 0.8406(6) 0.6742(9) 0.153(6) Uani 1 1 d DU
H73 H -0.1870 0.8417 0.6752 0.203 Uiso 1 1 calc R
C74 C -0.0973(6) 0.8324(8) 0.5942(9) 0.209(8) Uani 1 1 d DU
H74 H -0.1214 0.8212 0.5434 0.278 Uiso 1 1 calc R
C75 C -0.0244(6) 0.8412(7) 0.5915(8) 0.174(7) Uani 1 1 d DU
H75 H -0.0010 0.8428 0.5347 0.231 Uiso 1 1 calc R
N4 N 0.1452(5) 0.8928(2) 0.5630(5) 0.064(2) Uani 1 1 d .
C76 C 0.1699(6) 0.9310(3) 0.5848(8) 0.077(3) Uani 1 1 d .
H76 H 0.1695 0.9385 0.6465 0.102 Uiso 1 1 calc R
C77 C 0.1948(9) 0.9588(4) 0.5260(11) 0.113(5) Uani 1 1 d .
H77 H 0.2123 0.9847 0.5469 0.151 Uiso 1 1 calc R
C78 C 0.1954(11) 0.9501(5) 0.4349(14) 0.143(7) Uani 1 1 d .
H78 H 0.2135 0.9696 0.3927 0.190 Uiso 1 1 calc R
C79 C 0.1676(9) 0.9107(6) 0.4060(8) 0.126(6) Uani 1 1 d .
H79 H 0.1650 0.9040 0.3439 0.168 Uiso 1 1 calc R
C80 C 0.1439(6) 0.8817(3) 0.4734(6) 0.077(3) Uani 1 1 d .
H80 H 0.1275 0.8550 0.4563 0.103 Uiso 1 1 calc R
N5 N 0.2153(3) 0.65416(18) 0.8149(4) 0.0491(16) Uani 1 1 d .
C81 C 0.1570(5) 0.6456(3) 0.8706(6) 0.063(2) Uani 1 1 d .
H81 H 0.1360 0.6673 0.9048 0.083 Uiso 1 1 calc R
C82 C 0.1278(6) 0.6051(4) 0.8780(8) 0.080(3) Uani 1 1 d .
H82 H 0.0877 0.5999 0.9167 0.106 Uiso 1 1 calc R
C83 C 0.1586(6) 0.5727(3) 0.8275(9) 0.087(4) Uani 1 1 d .
H83 H 0.1393 0.5456 0.8323 0.116 Uiso 1 1 calc R
C84 C 0.2171(6) 0.5803(2) 0.7708(7) 0.073(3) Uani 1 1 d .
H84 H 0.2387 0.5590 0.7359 0.098 Uiso 1 1 calc R
C85 C 0.2428(4) 0.6218(2) 0.7681(6) 0.057(2) Uani 1 1 d .
H85 H 0.2831 0.6273 0.7298 0.076 Uiso 1 1 calc R
N6 N 0.3545(3) 0.83418(17) 0.6445(4) 0.0358(12) Uani 1 1 d .
C86 C 0.3273(4) 0.8585(2) 0.5783(5) 0.0444(16) Uani 1 1 d .
H86 H 0.2759 0.8611 0.5741 0.059 Uiso 1 1 calc R
C87 C 0.3695(5) 0.8800(3) 0.5158(6) 0.060(2) Uani 1 1 d .
H87 H 0.3469 0.8972 0.4723 0.080 Uiso 1 1 calc R
C88 C 0.4453(6) 0.8760(3) 0.5177(6) 0.068(3) Uani 1 1 d .
H88 H 0.4749 0.8893 0.4742 0.090 Uiso 1 1 calc R
C89 C 0.4765(5) 0.8516(3) 0.5857(8) 0.075(3) Uani 1 1 d .
H89 H 0.5278 0.8485 0.5895 0.100 Uiso 1 1 calc R
C90 C 0.4294(4) 0.8313(3) 0.6496(6) 0.055(2) Uani 1 1 d .
H90 H 0.4506 0.8155 0.6967 0.073 Uiso 1 1 calc R
N7 N 0.5000 1.0000 1.1006(5) 0.074(3) Uani 1 2 d SDU
C91 C 0.5554(4) 1.0186(2) 1.0536(4) 0.060(2) Uani 1 1 d DU
H91 H 0.5937 1.0317 1.0858 0.080 Uiso 1 1 calc R
C92 C 0.5569(4) 1.0189(2) 0.9589(4) 0.060(2) Uani 1 1 d DU
H92 H 0.5960 1.0318 0.9280 0.079 Uiso 1 1 calc R
C93 C 0.5000 1.0000 0.9100(5) 0.058(3) Uani 1 2 d SDU
H93 H 0.5000 1.0000 0.8462 0.078 Uiso 1 2 calc SR
N8 N 0.5000 1.0000 0.5203(6) 0.148(7) Uani 1 2 d SDU
C94 C 0.4377(4) 0.9909(4) 0.4730(6) 0.124(5) Uani 1 1 d DU
H94 H 0.3942 0.9851 0.5053 0.165 Uiso 1 1 calc R
C95 C 0.4361(4) 0.9898(4) 0.3785(6) 0.139(6) Uani 1 1 d DU
H95 H 0.3928 0.9823 0.3477 0.184 Uiso 1 1 calc R
C96 C 0.5000 1.0000 0.3299(6) 0.151(8) Uani 1 2 d SDU
H96 H 0.5000 1.0000 0.2661 0.201 Uiso 1 2 calc SR
N9 N 0.0000 1.0000 0.8934(8) 0.173(8) Uani 1 2 d SDU
C97 C -0.0011(8) 0.9642(2) 0.8455(8) 0.134(5) Uani 1 1 d DU
H97 H -0.0018 0.9388 0.8774 0.178 Uiso 1 1 calc R
C98 C -0.0012(7) 0.9629(2) 0.7512(8) 0.145(6) Uani 1 1 d DU
H98 H -0.0022 0.9371 0.7207 0.193 Uiso 1 1 calc R
C99 C 0.0000 1.0000 0.7024(8) 0.124(6) Uani 1 2 d SDU
H99 H 0.0000 1.0000 0.6386 0.165 Uiso 1 2 calc SR
Li1 Li 0.3882(6) 0.8372(4) 0.9223(8) 0.043(3) Uani 1 1 d .
Li2 Li 0.1275(7) 0.8477(4) 0.6694(8) 0.048(3) Uani 1 1 d .
Li3 Li 0.2486(7) 0.7138(3) 0.7877(9) 0.050(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Yb1 O1 126.76(15) . .
O3 Yb1 O5 90.13(15) . .
O1 Yb1 O5 84.95(14) . .
O3 Yb1 O6 70.79(15) . .
O1 Yb1 O6 156.89(14) . .
O5 Yb1 O6 79.69(14) . .
O3 Yb1 O4 75.77(14) . .
O1 Yb1 O4 69.82(14) . .
O5 Yb1 O4 132.83(15) . .
O6 Yb1 O4 133.02(15) . .
O3 Yb1 O2 153.39(14) . .
O1 Yb1 O2 74.72(14) . .
O5 Yb1 O2 75.12(15) . .
O6 Yb1 O2 84.65(14) . .
O4 Yb1 O2 130.36(15) . .
O3 Yb1 N6 103.95(17) . .
O1 Yb1 N6 105.58(18) . .
O5 Yb1 N6 150.76(16) . .
O6 Yb1 N6 81.00(17) . .
O4 Yb1 N6 76.07(17) . .
O2 Yb1 N6 81.41(16) . .
O3 Yb1 Li3 126.9(3) . .
O1 Yb1 Li3 72.2(3) . .
O5 Yb1 Li3 38.1(3) . .
O6 Yb1 Li3 85.2(3) . .
O4 Yb1 Li3 141.8(3) . .
O2 Yb1 Li3 37.5(3) . .
N6 Yb1 Li3 118.4(3) . .
O3 Yb1 C60 90.95(15) . .
O1 Yb1 C60 134.85(15) . .
O5 Yb1 C60 69.43(15) . .
O6 Yb1 C60 22.26(15) . .
O4 Yb1 C60 152.88(15) . .
O2 Yb1 C60 63.30(15) . .
N6 Yb1 C60 84.61(17) . .
Li3 Yb1 C60 64.7(3) . .
O3 Yb1 Li2 35.3(2) . .
O1 Yb1 Li2 158.8(2) . .
O5 Yb1 Li2 84.2(3) . .
O6 Yb1 Li2 35.5(2) . .
O4 Yb1 Li2 105.2(3) . .
O2 Yb1 Li2 119.6(3) . .
N6 Yb1 Li2 92.6(3) . .
Li3 Yb1 Li2 108.9(3) . .
C60 Yb1 Li2 56.3(3) . .
O3 Yb1 C1 132.03(16) . .
O1 Yb1 C1 20.23(14) . .
O5 Yb1 C1 67.01(14) . .
O6 Yb1 C1 137.48(14) . .
O4 Yb1 C1 89.50(14) . .
O2 Yb1 C1 62.32(14) . .
N6 Yb1 C1 116.50(17) . .
Li3 Yb1 C1 52.3(3) . .
C60 Yb1 C1 116.40(15) . .
Li2 Yb1 C1 150.0(3) . .
O3 Yb1 Li1 102.6(2) . .
O1 Yb1 Li1 34.9(2) . .
O5 Yb1 Li1 111.3(2) . .
O6 Yb1 Li1 167.6(2) . .
O4 Yb1 Li1 35.0(2) . .
O2 Yb1 Li1 103.3(2) . .
N6 Yb1 Li1 90.7(3) . .
Li3 Yb1 Li1 107.0(3) . .
C60 Yb1 Li1 166.3(2) . .
Li2 Yb1 Li1 136.9(3) . .
C1 Yb1 Li1 54.7(2) . .
C1 O1 Li1 132.0(5) . .
C1 O1 Yb1 124.0(3) . .
Li1 O1 Yb1 102.3(4) . .
C20 O2 Li3 119.6(5) . .
C20 O2 Yb1 126.8(4) . .
Li3 O2 Yb1 92.8(4) . .
C21 O3 Li2 130.9(5) . .
C21 O3 Yb1 125.6(4) . .
Li2 O3 Yb1 101.3(4) . .
C40 O4 Li1 132.0(5) . .
C40 O4 Yb1 126.3(4) . .
Li1 O4 Yb1 101.1(4) . .
C41 O5 Li3 113.2(5) . .
C41 O5 Yb1 132.3(4) . .
Li3 O5 Yb1 94.4(4) . .
C60 O6 Li2 135.0(5) . .
C60 O6 Yb1 118.0(3) . .
Li2 O6 Yb1 99.7(4) . .
O1 C1 C10 122.6(5) . .
O1 C1 C2 117.9(5) . .
C10 C1 C2 119.5(5) . .
O1 C1 Li3 96.1(4) . .
C10 C1 Li3 74.5(4) . .
C2 C1 Li3 98.7(5) . .
O1 C1 Yb1 35.8(2) . .
C10 C1 Yb1 113.9(4) . .
C2 C1 Yb1 113.7(4) . .
Li3 C1 Yb1 61.0(2) . .
C3 C2 C1 122.3(6) . .
C2 C3 C4 120.6(6) . .
C3 C4 C9 118.3(6) . .
C3 C4 C5 122.0(6) . .
C9 C4 C5 119.7(6) . .
C6 C5 C4 121.2(7) . .
C5 C6 C7 119.3(7) . .
C8 C7 C6 122.4(7) . .
C7 C8 C9 120.8(7) . .
C4 C9 C8 116.7(6) . .
C4 C9 C10 120.4(6) . .
C8 C9 C10 122.8(6) . .
C1 C10 C9 118.9(5) . .
C1 C10 C11 120.4(5) . .
C9 C10 C11 120.5(5) . .
C1 C10 Li3 76.0(4) . .
C9 C10 Li3 97.0(4) . .
C11 C10 Li3 92.6(4) . .
C20 C11 C12 119.5(6) . .
C20 C11 C10 117.3(5) . .
C12 C11 C10 123.1(5) . .
C17 C12 C11 120.6(6) . .
C17 C12 C13 117.7(5) . .
C11 C12 C13 121.7(5) . .
C14 C13 C12 120.5(6) . .
C13 C14 C15 121.5(7) . .
C16 C15 C14 119.4(6) . .
C15 C16 C17 122.2(7) . .
C18 C17 C12 118.6(6) . .
C18 C17 C16 122.8(6) . .
C12 C17 C16 118.6(6) . .
C19 C18 C17 121.0(6) . .
C18 C19 C20 121.8(6) . .
O2 C20 C11 122.9(6) . .
O2 C20 C19 119.0(6) . .
C11 C20 C19 118.1(5) . .
O2 C20 Li3 35.8(3) . .
C11 C20 Li3 93.8(5) . .
C19 C20 Li3 141.0(5) . .
O3 C21 C22 118.3(5) . .
O3 C21 C30 122.3(5) . .
C22 C21 C30 119.5(6) . .
C23 C22 C21 122.2(6) . .
C22 C23 C24 121.1(6) . .
C25 C24 C29 121.0(7) . .
C25 C24 C23 121.5(7) . .
C29 C24 C23 117.5(6) . .
C26 C25 C24 121.3(7) . .
C25 C26 C27 118.2(7) . .
C28 C27 C26 120.3(7) . .
C27 C28 C29 122.8(8) . .
C28 C29 C24 116.3(6) . .
C28 C29 C30 122.9(6) . .
C24 C29 C30 120.8(6) . .
C21 C30 C29 119.0(5) . .
C21 C30 C31 119.6(5) . .
C29 C30 C31 121.3(5) . .
C40 C31 C32 119.8(6) . .
C40 C31 C30 119.6(5) . .
C32 C31 C30 120.6(5) . .
C33 C32 C37 118.3(6) . .
C33 C32 C31 121.7(6) . .
C37 C32 C31 120.0(6) . .
C34 C33 C32 120.8(7) . .
C33 C34 C35 121.4(7) . .
C34 C35 C36 118.8(6) . .
C35 C36 C37 122.0(7) . .
C38 C37 C36 122.3(7) . .
C38 C37 C32 119.1(6) . .
C36 C37 C32 118.7(7) . .
C39 C38 C37 120.4(6) . .
C38 C39 C40 121.9(6) . .
O4 C40 C31 123.3(5) . .
O4 C40 C39 118.2(5) . .
C31 C40 C39 118.4(5) . .
O5 C41 C42 119.7(5) . .
O5 C41 C50 122.2(5) . .
C42 C41 C50 118.0(5) . .
O5 C41 Li3 39.9(4) . .
C42 C41 Li3 132.9(5) . .
C50 C41 Li3 95.1(5) . .
C43 C42 C41 123.1(6) . .
C42 C43 C44 120.9(6) . .
C43 C44 C45 122.9(6) . .
C43 C44 C49 119.0(6) . .
C45 C44 C49 118.1(6) . .
C46 C45 C44 121.9(6) . .
C45 C46 C47 118.9(6) . .
C46 C47 C48 121.7(6) . .
C47 C48 C49 121.3(6) . .
C50 C49 C48 122.0(5) . .
C50 C49 C44 119.8(5) . .
C48 C49 C44 118.1(5) . .
C49 C50 C41 119.1(5) . .
C49 C50 C51 119.9(5) . .
C41 C50 C51 121.0(5) . .
C60 C51 C52 119.7(5) . .
C60 C51 C50 120.1(5) . .
C52 C51 C50 120.2(5) . .
C53 C52 C57 117.2(6) . .
C53 C52 C51 123.1(6) . .
C57 C52 C51 119.7(6) . .
C54 C53 C52 122.4(6) . .
C55 C54 C53 119.6(7) . .
C56 C55 C54 119.9(7) . .
C55 C56 C57 122.2(7) . .
C56 C57 C58 122.0(6) . .
C56 C57 C52 118.6(6) . .
C58 C57 C52 119.4(6) . .
C59 C58 C57 120.2(6) . .
C58 C59 C60 121.6(6) . .
O6 C60 C51 123.0(5) . .
O6 C60 C59 117.9(5) . .
C51 C60 C59 119.1(5) . .
O6 C60 Yb1 39.7(2) . .
C51 C60 Yb1 109.1(4) . .
C59 C60 Yb1 117.1(4) . .
C65 N1 C61 116.8(7) . .
C65 N1 Li1 123.0(7) . .
C61 N1 Li1 116.9(6) . .
N1 C61 C62 124.1(9) . .
C61 C62 C63 118.7(9) . .
C62 C63 C64 118.0(9) . .
C65 C64 C63 118.3(9) . .
N1 C65 C64 124.0(8) . .
C66 N2 C70 115.6(6) . .
C66 N2 Li1 127.6(6) . .
C70 N2 Li1 116.7(5) . .
N2 C66 C67 124.6(7) . .
C68 C67 C66 118.8(7) . .
C67 C68 C69 118.3(7) . .
C70 C69 C68 118.9(7) . .
N2 C70 C69 123.8(7) . .
C71 N3 C75 115.3(7) . .
C71 N3 Li2 119.6(8) . .
C75 N3 Li2 123.8(8) . .
N3 C71 C72 124.6(9) . .
C73 C72 C71 118.0(9) . .
C72 C73 C74 117.6(9) . .
C75 C74 C73 118.2(10) . .
N3 C75 C74 122.8(9) . .
C80 N4 C76 118.3(9) . .
C80 N4 Li2 121.6(8) . .
C76 N4 Li2 119.2(7) . .
N4 C76 C77 124.9(11) . .
C78 C77 C76 120.5(15) . .
C77 C78 C79 118.0(14) . .
C80 C79 C78 118.4(12) . .
N4 C80 C79 119.8(11) . .
C85 N5 C81 116.2(7) . .
C85 N5 Li3 120.7(7) . .
C81 N5 Li3 122.4(7) . .
N5 C81 C82 121.7(10) . .
C83 C82 C81 119.5(10) . .
C82 C83 C84 120.3(9) . .
C83 C84 C85 116.1(10) . .
N5 C85 C84 126.2(9) . .
C86 N6 C90 116.5(7) . .
C86 N6 Yb1 119.3(5) . .
C90 N6 Yb1 123.1(5) . .
N6 C86 C87 124.7(7) . .
C86 C87 C88 119.5(9) . .
C89 C88 C87 118.2(8) . .
C88 C89 C90 119.1(9) . .
N6 C90 C89 122.0(9) . .
C91 N7 C91 118.9(6) . 4_675
N7 C91 C92 121.7(5) . .
C91 C92 C93 119.8(5) . .
C92 C93 C92 118.1(6) 4_675 .
C94 N8 C94 118.5(7) . 4_675
N8 C94 C95 122.3(7) . .
C94 C95 C96 119.1(6) . .
C95 C96 C95 118.7(6) 4_675 .
C97 N9 C97 116.7(7) 4_575 .
N9 C97 C98 123.4(7) . .
C97 C98 C99 119.4(7) . .
C98 C99 C98 117.7(7) . 4_575
O4 Li1 O1 86.8(5) . .
O4 Li1 N2 116.0(7) . .
O1 Li1 N2 121.9(7) . .
O4 Li1 N1 112.9(6) . .
O1 Li1 N1 116.2(7) . .
N2 Li1 N1 103.1(5) . .
O4 Li1 Yb1 43.9(3) . .
O1 Li1 Yb1 42.9(3) . .
N2 Li1 Yb1 132.1(5) . .
N1 Li1 Yb1 124.5(5) . .
O6 Li2 O3 88.3(5) . .
O6 Li2 N3 128.0(8) . .
O3 Li2 N3 122.9(7) . .
O6 Li2 N4 106.1(6) . .
O3 Li2 N4 113.5(7) . .
N3 Li2 N4 98.0(6) . .
O6 Li2 Yb1 44.8(3) . .
O3 Li2 Yb1 43.5(3) . .
N3 Li2 Yb1 144.4(7) . .
N4 Li2 Yb1 117.6(6) . .
O2 Li3 O5 96.3(5) . .
O2 Li3 N5 141.5(7) . .
O5 Li3 N5 121.2(7) . .
O2 Li3 C41 112.9(5) . .
O5 Li3 C41 26.9(2) . .
N5 Li3 C41 99.6(5) . .
O2 Li3 C10 72.6(4) . .
O5 Li3 C10 111.2(6) . .
N5 Li3 C10 99.0(5) . .
C41 Li3 C10 135.1(5) . .
O2 Li3 C1 76.9(4) . .
O5 Li3 C1 81.8(5) . .
N5 Li3 C1 114.4(5) . .
C41 Li3 C1 106.0(5) . .
C10 Li3 C1 29.5(2) . .
O2 Li3 C20 24.6(2) . .
O5 Li3 C20 116.2(5) . .
N5 Li3 C20 122.4(5) . .
C41 Li3 C20 136.7(4) . .
C10 Li3 C20 53.4(3) . .
C1 Li3 C20 68.0(3) . .
O2 Li3 Yb1 49.7(3) . .
O5 Li3 Yb1 47.5(3) . .
N5 Li3 Yb1 168.6(6) . .
C41 Li3 Yb1 69.7(3) . .
C10 Li3 Yb1 86.7(3) . .
C1 Li3 Yb1 66.6(3) . .
C20 Li3 Yb1 68.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O3 2.238(4) .
Yb1 O1 2.251(4) .
Yb1 O5 2.250(4) .
Yb1 O6 2.279(4) .
Yb1 O4 2.284(4) .
Yb1 O2 2.324(4) .
Yb1 N6 2.470(5) .
Yb1 Li3 3.044(10) .
Yb1 C60 3.147(6) .
Yb1 Li2 3.189(12) .
Yb1 C1 3.193(6) .
Yb1 Li1 3.232(11) .
O1 C1 1.332(7) .
O1 Li1 1.890(13) .
O2 C20 1.320(7) .
O2 Li3 1.857(13) .
O3 C21 1.342(7) .
O3 Li2 1.877(13) .
O4 C40 1.332(7) .
O4 Li1 1.888(12) .
O5 C41 1.333(7) .
O5 Li3 1.886(12) .
O6 C60 1.350(7) .
O6 Li2 1.880(13) .
C1 C10 1.397(8) .
C1 C2 1.424(8) .
C1 Li3 2.753(14) .
C2 C3 1.360(9) .
C3 C4 1.420(9) .
C4 C9 1.438(9) .
C4 C5 1.434(10) .
C5 C6 1.376(11) .
C6 C7 1.396(11) .
C7 C8 1.368(10) .
C8 C9 1.454(9) .
C9 C10 1.440(8) .
C10 C11 1.489(8) .
C10 Li3 2.734(13) .
C11 C20 1.399(8) .
C11 C12 1.431(8) .
C12 C17 1.422(9) .
C12 C13 1.440(9) .
C13 C14 1.372(9) .
C14 C15 1.392(10) .
C15 C16 1.351(11) .
C16 C17 1.429(10) .
C17 C18 1.407(10) .
C18 C19 1.358(10) .
C19 C20 1.446(9) .
C20 Li3 2.758(14) .
C21 C22 1.406(9) .
C21 C30 1.407(8) .
C22 C23 1.363(10) .
C23 C24 1.433(10) .
C24 C25 1.393(10) .
C24 C29 1.426(9) .
C25 C26 1.372(11) .
C26 C27 1.449(12) .
C27 C28 1.340(10) .
C28 C29 1.421(9) .
C29 C30 1.438(9) .
C30 C31 1.492(8) .
C31 C40 1.393(8) .
C31 C32 1.444(8) .
C32 C33 1.433(10) .
C32 C37 1.416(9) .
C33 C34 1.363(9) .
C34 C35 1.401(12) .
C35 C36 1.377(12) .
C36 C37 1.415(10) .
C37 C38 1.415(10) .
C38 C39 1.374(9) .
C39 C40 1.434(8) .
C41 C42 1.410(9) .
C41 C50 1.432(8) .
C41 Li3 2.704(13) .
C42 C43 1.347(10) .
C43 C44 1.403(9) .
C44 C45 1.421(9) .
C44 C49 1.431(8) .
C45 C46 1.385(10) .
C46 C47 1.378(10) .
C47 C48 1.372(9) .
C48 C49 1.415(9) .
C49 C50 1.428(8) .
C50 C51 1.509(8) .
C51 C60 1.394(9) .
C51 C52 1.431(9) .
C52 C53 1.404(9) .
C52 C57 1.421(8) .
C53 C54 1.361(9) .
C54 C55 1.382(11) .
C55 C56 1.354(11) .
C56 C57 1.395(9) .
C57 C58 1.410(9) .
C58 C59 1.375(9) .
C59 C60 1.421(8) .
N1 C65 1.319(10) .
N1 C61 1.326(10) .
N1 Li1 2.103(13) .
C61 C62 1.346(13) .
C62 C63 1.394(15) .
C63 C64 1.373(14) .
C64 C65 1.373(12) .
N2 C66 1.295(8) .
N2 C70 1.330(9) .
N2 Li1 2.073(13) .
C66 C67 1.369(10) .
C67 C68 1.335(11) .
C68 C69 1.363(10) .
C69 C70 1.347(10) .
N3 C71 1.269(10) .
N3 C75 1.345(10) .
N3 Li2 1.999(15) .
C71 C72 1.380(12) .
C72 C73 1.327(13) .
C73 C74 1.377(12) .
C74 C75 1.340(12) .
N4 C80 1.352(11) .
N4 C76 1.326(12) .
N4 Li2 2.133(15) .
C76 C77 1.307(17) .
C77 C78 1.36(2) .
C78 C79 1.41(2) .
C79 C80 1.412(18) .
N5 C85 1.328(10) .
N5 C81 1.354(11) .
N5 Li3 2.022(12) .
C81 C82 1.389(13) .
C82 C83 1.379(16) .
C83 C84 1.359(15) .
C84 C85 1.396(11) .
N6 C86 1.328(9) .
N6 C90 1.353(10) .
C86 C87 1.366(11) .
C87 C88 1.370(13) .
C88 C89 1.376(15) .
C89 C90 1.413(12) .
N7 C91 1.345(4) .
N7 C91 1.345(4) 4_675
C91 C92 1.380(4) .
C92 C93 1.383(4) .
C93 C92 1.383(4) 4_675
N8 C94 1.347(5) .
N8 C94 1.347(5) 4_675
C94 C95 1.377(5) .
C95 C96 1.388(5) .
C96 C95 1.388(5) 4_675
N9 C97 1.331(5) 4_575
N9 C97 1.331(5) .
C97 C98 1.373(5) .
C98 C99 1.373(5) .
C99 C98 1.373(5) 4_575
