#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178824 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/78/4107862.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_4107862
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            'C72 H72 Li3 N6 O6 Y'
_chemical_formula_weight         1227.09
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3885(13)
_cell_length_b                   15.3559(8)
_cell_length_c                   21.9899(14)
_cell_measurement_temperature    143(1)
_cell_volume                     6383.8(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         13846
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+7.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                12634
_reflns_number_total             13846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7107933-file001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               4107862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Y1 Y 0.5000 0.39604(2) 1.0000 0.03263(10) Uani 1 2 d S
Li1 Li 0.6460(3) 0.4871(4) 1.0849(3) 0.0512(13) Uani 1 1 d .
Li2 Li 0.5000 0.1938(5) 1.0000 0.0442(18) Uani 1 2 d S
C1 C 0.60832(14) 0.29277(17) 0.97453(14) 0.0298(5) Uani 1 1 d .
C2 C 0.61374(16) 0.3136(2) 0.91421(15) 0.0401(7) Uani 1 1 d .
H2 H 0.5728 0.3166 0.8722 0.053 Uiso 1 1 calc R
C3 C 0.67724(17) 0.3293(2) 0.91651(16) 0.0429(7) Uani 1 1 d .
H3 H 0.6795 0.3419 0.8762 0.057 Uiso 1 1 calc R
C4 C 0.74008(17) 0.3265(2) 0.98004(16) 0.0390(7) Uani 1 1 d .
C5 C 0.8071(2) 0.3471(3) 0.9846(2) 0.0539(10) Uani 1 1 d .
H5 H 0.8100 0.3614 0.9448 0.072 Uiso 1 1 calc R
C6 C 0.86708(17) 0.3462(2) 1.0465(2) 0.0553(9) Uani 1 1 d .
H6 H 0.9104 0.3607 1.0489 0.074 Uiso 1 1 calc R
C7 C 0.86311(16) 0.3237(2) 1.10558(18) 0.0485(8) Uani 1 1 d .
H7 H 0.9042 0.3227 1.1475 0.064 Uiso 1 1 calc R
C8 C 0.79979(15) 0.3029(2) 1.10335(16) 0.0385(6) Uani 1 1 d .
H8 H 0.7986 0.2880 1.1438 0.051 Uiso 1 1 calc R
C9 C 0.73604(14) 0.30361(18) 1.04039(15) 0.0322(6) Uani 1 1 d .
C10 C 0.66918(14) 0.28470(17) 1.03719(14) 0.0292(5) Uani 1 1 d .
C11 C 0.66412(13) 0.25734(18) 1.09976(13) 0.0311(6) Uani 1 1 d .
C12 C 0.69247(14) 0.17517(19) 1.13118(14) 0.0366(6) Uani 1 1 d .
C13 C 0.72445(16) 0.1169(2) 1.10374(17) 0.0450(7) Uani 1 1 d .
H13 H 0.7272 0.1327 1.0642 0.060 Uiso 1 1 calc R
C14 C 0.7512(2) 0.0387(2) 1.1337(2) 0.0613(10) Uani 1 1 d .
H14 H 0.7721 0.0023 1.1146 0.081 Uiso 1 1 calc R
C15 C 0.7478(2) 0.0124(3) 1.1927(2) 0.0707(12) Uani 1 1 d .
H15 H 0.7662 -0.0413 1.2127 0.094 Uiso 1 1 calc R
C16 C 0.7175(2) 0.0656(3) 1.2208(2) 0.0659(11) Uani 1 1 d .
H16 H 0.7150 0.0475 1.2599 0.088 Uiso 1 1 calc R
C17 C 0.68951(17) 0.1487(2) 1.19157(16) 0.0484(8) Uani 1 1 d .
C18 C 0.65651(19) 0.2042(3) 1.21859(17) 0.0551(9) Uani 1 1 d .
H18 H 0.6542 0.1878 1.2582 0.073 Uiso 1 1 calc R
C19 C 0.62774(17) 0.2815(2) 1.18790(15) 0.0475(8) Uani 1 1 d .
H19 H 0.6057 0.3166 1.2067 0.063 Uiso 1 1 calc R
C20 C 0.63076(14) 0.30967(18) 1.12726(14) 0.0330(6) Uani 1 1 d .
C21 C 0.45952(14) 0.57343(18) 1.04478(15) 0.0341(6) Uani 1 1 d .
C22 C 0.44984(17) 0.5768(2) 1.10475(16) 0.0435(7) Uani 1 1 d .
H22 H 0.4235 0.5334 1.1117 0.058 Uiso 1 1 calc R
C23 C 0.47769(17) 0.6409(2) 1.15149(16) 0.0461(7) Uani 1 1 d .
H23 H 0.4696 0.6417 1.1895 0.061 Uiso 1 1 calc R
C24 C 0.51946(16) 0.7074(2) 1.14330(15) 0.0376(6) Uani 1 1 d .
C25 C 0.55229(17) 0.7724(2) 1.19361(15) 0.0463(8) Uani 1 1 d .
H25 H 0.5446 0.7737 1.2319 0.062 Uiso 1 1 calc R
C26 C 0.5950(2) 0.8334(3) 1.18726(19) 0.0550(9) Uani 1 1 d .
H26 H 0.6163 0.8756 1.2211 0.073 Uiso 1 1 calc R
C27 C 0.60676(19) 0.8323(2) 1.12968(18) 0.0530(8) Uani 1 1 d .
H27 H 0.6365 0.8735 1.1256 0.071 Uiso 1 1 calc R
C28 C 0.57419(17) 0.7701(2) 1.07897(16) 0.0428(7) Uani 1 1 d .
H28 H 0.5820 0.7705 1.0407 0.057 Uiso 1 1 calc R
C29 C 0.52956(16) 0.7060(2) 1.08383(15) 0.0335(6) Uani 1 1 d .
C30 C 0.49642(14) 0.64016(18) 1.03235(13) 0.0316(5) Uani 1 1 d .
C31 C 0.7814(3) 0.5573(5) 1.1628(3) 0.120(2) Uani 1 1 d .
H31A H 0.8031 0.5123 1.1974 0.159 Uiso 1 1 calc R
H31B H 0.8191 0.5933 1.1637 0.159 Uiso 1 1 calc R
C32 C 0.7374(3) 0.6100(4) 1.1808(4) 0.128(3) Uani 1 1 d .
H32A H 0.7641 0.6259 1.2289 0.170 Uiso 1 1 calc R
H32B H 0.7263 0.6633 1.1541 0.170 Uiso 1 1 calc R
C33 C 0.7401(3) 0.5699(5) 1.0418(3) 0.111(2) Uani 1 1 d .
H33A H 0.7153 0.5400 0.9987 0.167 Uiso 1 1 calc R
H33B H 0.7869 0.5843 1.0495 0.167 Uiso 1 1 calc R
H33C H 0.7151 0.6223 1.0408 0.167 Uiso 1 1 calc R
C34 C 0.6732(4) 0.5233(4) 1.2271(3) 0.112(2) Uani 1 1 d .
H34A H 0.6271 0.4993 1.2135 0.168 Uiso 1 1 calc R
H34B H 0.6855 0.5621 1.2653 0.168 Uiso 1 1 calc R
H34C H 0.7073 0.4770 1.2405 0.168 Uiso 1 1 calc R
C35 C 0.4924(9) 0.0154(4) 0.9698(4) 0.208(5) Uani 1 1 d .
H35A H 0.4486 -0.0173 0.9465 0.276 Uiso 1 1 calc R
H35B H 0.5284 -0.0192 0.9660 0.276 Uiso 1 1 calc R
C36 C 0.5284(3) 0.0934(4) 0.8976(3) 0.114(2) Uani 1 1 d .
H36A H 0.5207 0.1467 0.8722 0.171 Uiso 1 1 calc R
H36B H 0.5177 0.0449 0.8668 0.171 Uiso 1 1 calc R
H36C H 0.5769 0.0902 0.9323 0.171 Uiso 1 1 calc R
N1 N 0.74441(17) 0.5158(2) 1.0953(2) 0.0704(10) Uani 1 1 d .
H1A H 0.7670 0.4655 1.0954 0.094 Uiso 1 1 calc R
N2 N 0.67289(16) 0.5706(2) 1.17024(19) 0.0668(9) Uani 1 1 d .
H2A H 0.6393 0.6130 1.1574 0.089 Uiso 1 1 calc R
N3 N 0.4833(2) 0.0912(2) 0.9295(2) 0.0813(12) Uani 1 1 d .
H3A H 0.4375 0.0933 0.8959 0.108 Uiso 1 1 calc R
O1 O 0.54387(9) 0.28230(12) 0.96932(10) 0.0337(4) Uani 1 1 d .
O2 O 0.60175(9) 0.38578(13) 1.09913(9) 0.0346(4) Uani 1 1 d .
O3 O 0.43227(11) 0.50600(14) 1.00230(11) 0.0356(5) Uani 1 1 d .
Y1' Y 0.5000 0.63447(2) 0.5000 0.03268(10) Uani 1 2 d S
Li1' Li 0.4398(3) 0.5421(3) 0.5903(3) 0.0426(12) Uani 1 1 d .
Li2' Li 0.5000 0.8399(6) 0.5000 0.0452(19) Uani 1 2 d S
C1' C 0.36865(14) 0.73757(18) 0.48129(14) 0.0315(6) Uani 1 1 d .
C2' C 0.30306(16) 0.7167(2) 0.42267(15) 0.0406(7) Uani 1 1 d .
H2' H 0.3007 0.7137 0.3794 0.054 Uiso 1 1 calc R
C3' C 0.24431(16) 0.7012(2) 0.42947(16) 0.0426(7) Uani 1 1 d .
H3' H 0.2020 0.6886 0.3905 0.057 Uiso 1 1 calc R
C4' C 0.24579(16) 0.7038(2) 0.49436(17) 0.0388(7) Uani 1 1 d .
C5' C 0.18538(17) 0.6833(2) 0.5028(2) 0.0495(9) Uani 1 1 d .
H5' H 0.1433 0.6682 0.4645 0.066 Uiso 1 1 calc R
C6' C 0.18803(18) 0.6853(2) 0.5654(2) 0.0538(9) Uani 1 1 d .
H6' H 0.1477 0.6734 0.5698 0.072 Uiso 1 1 calc R
C7' C 0.25191(17) 0.7053(2) 0.62374(18) 0.0473(8) Uani 1 1 d .
H7' H 0.2538 0.7053 0.6669 0.063 Uiso 1 1 calc R
C8' C 0.31155(16) 0.72490(19) 0.61818(16) 0.0379(6) Uani 1 1 d .
H8' H 0.3534 0.7378 0.6575 0.050 Uiso 1 1 calc R
C9' C 0.30995(14) 0.72569(18) 0.55308(14) 0.0316(6) Uani 1 1 d .
C10' C 0.37144(13) 0.74539(17) 0.54533(14) 0.0300(5) Uani 1 1 d .
C11' C 0.43843(14) 0.77439(18) 0.60560(14) 0.0313(6) Uani 1 1 d .
C12' C 0.44236(15) 0.85740(18) 0.63710(14) 0.0333(6) Uani 1 1 d .
C13' C 0.38317(17) 0.91392(19) 0.61453(16) 0.0416(7) Uani 1 1 d .
H13' H 0.3405 0.8973 0.5775 0.055 Uiso 1 1 calc R
C14' C 0.3873(2) 0.9924(2) 0.64598(19) 0.0523(8) Uani 1 1 d .
H14' H 0.3477 1.0283 0.6302 0.070 Uiso 1 1 calc R
C15' C 0.4511(2) 1.0187(2) 0.70178(19) 0.0545(9) Uani 1 1 d .
H15' H 0.4535 1.0715 0.7236 0.072 Uiso 1 1 calc R
C16' C 0.50935(19) 0.9672(2) 0.72412(18) 0.0503(8) Uani 1 1 d .
H16' H 0.5516 0.9858 0.7607 0.067 Uiso 1 1 calc R
C17' C 0.50706(15) 0.8858(2) 0.69283(14) 0.0388(6) Uani 1 1 d .
C18' C 0.56709(16) 0.8316(2) 0.71480(16) 0.0429(7) Uani 1 1 d .
H18' H 0.6101 0.8500 0.7504 0.057 Uiso 1 1 calc R
C19' C 0.56323(15) 0.7529(2) 0.68491(15) 0.0389(6) Uani 1 1 d .
H19' H 0.6034 0.7181 0.7010 0.052 Uiso 1 1 calc R
C20' C 0.49879(14) 0.72279(18) 0.62946(14) 0.0315(6) Uani 1 1 d .
C21' C 0.58431(14) 0.45761(18) 0.54202(14) 0.0309(6) Uani 1 1 d .
C22' C 0.65317(15) 0.4526(2) 0.60025(15) 0.0393(7) Uani 1 1 d .
H22' H 0.6872 0.4937 0.6054 0.052 Uiso 1 1 calc R
C23' C 0.66952(15) 0.3893(2) 0.64768(14) 0.0426(7) Uani 1 1 d .
H23' H 0.7151 0.3866 0.6843 0.057 Uiso 1 1 calc R
C24' C 0.61892(15) 0.32679(19) 0.64295(14) 0.0367(6) Uani 1 1 d .
C25' C 0.63225(18) 0.2659(2) 0.69525(16) 0.0508(8) Uani 1 1 d .
H25' H 0.6762 0.2657 0.7343 0.068 Uiso 1 1 calc R
C26' C 0.5823(2) 0.2073(3) 0.69010(19) 0.0596(10) Uani 1 1 d .
H26' H 0.5923 0.1677 0.7255 0.079 Uiso 1 1 calc R
C27' C 0.5160(2) 0.2062(2) 0.63182(19) 0.0564(9) Uani 1 1 d .
H27' H 0.4822 0.1656 0.6283 0.075 Uiso 1 1 calc R
C28' C 0.50053(17) 0.2657(2) 0.57942(16) 0.0424(7) Uani 1 1 d .
H28' H 0.4562 0.2649 0.5410 0.056 Uiso 1 1 calc R
C29' C 0.55126(15) 0.32762(19) 0.58347(14) 0.0320(6) Uani 1 1 d .
C30' C 0.53523(13) 0.39315(19) 0.53156(12) 0.0293(5) Uani 1 1 d .
C31' C 0.3816(2) 0.4212(4) 0.6475(2) 0.0902(17) Uani 1 1 d .
H31C H 0.3508 0.4076 0.6675 0.120 Uiso 1 1 calc R
H31D H 0.3831 0.3707 0.6218 0.120 Uiso 1 1 calc R
C32' C 0.4525(3) 0.4387(4) 0.7026(3) 0.0961(16) Uani 1 1 d .
H32C H 0.4510 0.4870 0.7304 0.128 Uiso 1 1 calc R
H32D H 0.4701 0.3879 0.7321 0.128 Uiso 1 1 calc R
C33' C 0.2908(2) 0.4685(3) 0.5366(2) 0.0726(12) Uani 1 1 d .
H33D H 0.2711 0.5171 0.5061 0.109 Uiso 1 1 calc R
H33E H 0.2557 0.4446 0.5475 0.109 Uiso 1 1 calc R
H33F H 0.3054 0.4247 0.5147 0.109 Uiso 1 1 calc R
C34' C 0.5674(2) 0.4921(3) 0.7279(2) 0.0733(12) Uani 1 1 d .
H34D H 0.5976 0.5040 0.7077 0.110 Uiso 1 1 calc R
H34E H 0.5890 0.4492 0.7635 0.110 Uiso 1 1 calc R
H34F H 0.5601 0.5447 0.7474 0.110 Uiso 1 1 calc R
C35' C 0.4704(4) 1.0184(4) 0.4730(5) 0.174(4) Uani 1 1 d .
H35C H 0.4720 1.0641 0.4433 0.232 Uiso 1 1 calc R
H35D H 0.4350 1.0355 0.4865 0.232 Uiso 1 1 calc R
C36' C 0.3680(3) 0.9369(4) 0.3994(3) 0.0974(17) Uani 1 1 d .
H36D H 0.3517 0.8850 0.3721 0.146 Uiso 1 1 calc R
H36E H 0.3484 0.9870 0.3704 0.146 Uiso 1 1 calc R
H36F H 0.3531 0.9364 0.4343 0.146 Uiso 1 1 calc R
N1' N 0.35114(16) 0.4970(2) 0.59908(17) 0.0580(8) Uani 1 1 d .
H1A' H 0.3372 0.5388 0.6195 0.077 Uiso 1 1 calc R
N2' N 0.49858(16) 0.4591(2) 0.67458(15) 0.0543(7) Uani 1 1 d .
H2A' H 0.5070 0.4090 0.6576 0.072 Uiso 1 1 calc R
N3' N 0.4444(2) 0.9406(2) 0.43135(19) 0.0666(9) Uani 1 1 d .
H3A' H 0.4578 0.9422 0.3977 0.089 Uiso 1 1 calc R
O1' O 0.42613(10) 0.74790(12) 0.47280(10) 0.0344(4) Uani 1 1 d .
O2' O 0.49805(9) 0.64519(12) 0.60132(9) 0.0327(4) Uani 1 1 d .
O3' O 0.56963(11) 0.52522(14) 0.49925(11) 0.0333(5) 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'
Y Y -2.7962 3.5667 '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
O1 Y1 O1 76.96(10) 2_657 .
O1 Y1 O3 164.68(7) 2_657 2_657
O1 Y1 O3 102.43(7) . 2_657
O1 Y1 O3 102.43(7) 2_657 .
O1 Y1 O3 164.68(7) . .
O3 Y1 O3 82.20(11) 2_657 .
O1 Y1 O2 83.41(7) 2_657 2_657
O1 Y1 O2 90.30(7) . 2_657
O3 Y1 O2 111.90(8) 2_657 2_657
O3 Y1 O2 74.48(8) . 2_657
O1 Y1 O2 90.30(7) 2_657 .
O1 Y1 O2 83.41(7) . .
O3 Y1 O2 74.48(8) 2_657 .
O3 Y1 O2 111.90(8) . .
O2 Y1 O2 171.98(10) 2_657 .
O1 Y1 Li2 38.48(5) 2_657 .
O1 Y1 Li2 38.48(5) . .
O3 Y1 Li2 138.90(5) 2_657 .
O3 Y1 Li2 138.90(5) . .
O2 Y1 Li2 85.99(5) 2_657 .
O2 Y1 Li2 85.99(5) . .
O1 Y1 Li1 127.90(12) 2_657 .
O1 Y1 Li1 94.98(12) . .
O3 Y1 Li1 36.81(12) 2_657 .
O3 Y1 Li1 97.22(13) . .
O2 Y1 Li1 148.63(12) 2_657 .
O2 Y1 Li1 37.70(12) . .
Li2 Y1 Li1 116.60(11) . .
O1 Y1 Li1 94.98(12) 2_657 2_657
O1 Y1 Li1 127.90(12) . 2_657
O3 Y1 Li1 97.22(13) 2_657 2_657
O3 Y1 Li1 36.81(12) . 2_657
O2 Y1 Li1 37.70(12) 2_657 2_657
O2 Y1 Li1 148.63(12) . 2_657
Li2 Y1 Li1 116.60(11) . 2_657
Li1 Y1 Li1 126.8(2) . 2_657
O3 Li1 O2 91.1(2) 2_657 .
O3 Li1 N1 117.1(3) 2_657 .
O2 Li1 N1 135.5(3) . .
O3 Li1 N2 123.4(3) 2_657 .
O2 Li1 N2 107.3(3) . .
N1 Li1 N2 86.1(2) . .
O3 Li1 Y1 45.33(13) 2_657 .
O2 Li1 Y1 45.82(13) . .
N1 Li1 Y1 148.1(3) . .
N2 Li1 Y1 125.6(3) . .
O1 Li2 O1 91.2(4) 2_657 .
O1 Li2 N3 146.11(12) 2_657 .
O1 Li2 N3 102.11(14) . .
O1 Li2 N3 102.11(14) 2_657 2_657
O1 Li2 N3 146.11(12) . 2_657
N3 Li2 N3 84.0(4) . 2_657
O1 Li2 Y1 45.61(18) 2_657 .
O1 Li2 Y1 45.61(18) . .
N3 Li2 Y1 138.02(19) . .
N3 Li2 Y1 138.02(19) 2_657 .
O1 C1 C10 121.6(2) . .
O1 C1 C2 118.5(2) . .
C10 C1 C2 119.9(2) . .
C3 C2 C1 121.5(3) . .
C2 C3 C4 120.2(3) . .
C9 C4 C3 119.2(3) . .
C9 C4 C5 119.4(3) . .
C3 C4 C5 121.5(3) . .
C6 C5 C4 120.9(3) . .
C5 C6 C7 119.7(3) . .
C8 C7 C6 121.2(3) . .
C7 C8 C9 121.1(3) . .
C4 C9 C8 117.7(3) . .
C4 C9 C10 120.2(3) . .
C8 C9 C10 122.0(3) . .
C1 C10 C9 118.9(2) . .
C1 C10 C11 120.1(2) . .
C9 C10 C11 121.0(2) . .
C20 C11 C12 119.3(3) . .
C20 C11 C10 120.9(2) . .
C12 C11 C10 119.8(2) . .
C17 C12 C13 117.3(3) . .
C17 C12 C11 120.7(3) . .
C13 C12 C11 122.0(3) . .
C14 C13 C12 121.8(3) . .
C13 C14 C15 120.9(4) . .
C16 C15 C14 119.5(3) . .
C15 C16 C17 121.5(3) . .
C18 C17 C12 118.3(3) . .
C18 C17 C16 122.7(3) . .
C12 C17 C16 118.9(3) . .
C19 C18 C17 121.3(3) . .
C18 C19 C20 121.2(3) . .
O2 C20 C11 121.9(2) . .
O2 C20 C19 118.9(3) . .
C11 C20 C19 119.2(3) . .
O3 C21 C30 122.4(2) . .
O3 C21 C22 118.1(3) . .
C30 C21 C22 119.6(3) . .
C23 C22 C21 121.9(3) . .
C22 C23 C24 120.6(3) . .
C25 C24 C29 119.9(3) . .
C25 C24 C23 121.4(3) . .
C29 C24 C23 118.7(3) . .
C26 C25 C24 121.3(3) . .
C25 C26 C27 119.9(3) . .
C28 C27 C26 120.0(3) . .
C27 C28 C29 121.6(3) . .
C28 C29 C24 117.3(3) . .
C28 C29 C30 122.3(3) . .
C24 C29 C30 120.4(3) . .
C21 C30 C29 118.6(2) . .
C21 C30 C30 120.2(2) . 2_657
C29 C30 C30 121.1(2) . 2_657
C32 C31 N1 114.4(5) . .
N2 C32 C31 115.4(4) . .
C35 C35 N3 124.9(3) 2_657 .
C33 N1 C31 112.6(5) . .
C33 N1 Li1 111.8(3) . .
C31 N1 Li1 104.3(3) . .
C32 N2 C34 117.5(5) . .
C32 N2 Li1 104.0(3) . .
C34 N2 Li1 110.6(3) . .
C35 N3 C36 113.4(7) . .
C35 N3 Li2 103.1(4) . .
C36 N3 Li2 114.7(3) . .
C1 O1 Li2 134.4(2) . .
C1 O1 Y1 116.24(16) . .
Li2 O1 Y1 95.90(18) . .
C20 O2 Li1 128.9(2) . .
C20 O2 Y1 122.68(16) . .
Li1 O2 Y1 96.47(19) . .
C21 O3 Li1 136.2(3) . 2_657
C21 O3 Y1 121.74(17) . .
Li1 O3 Y1 97.86(19) 2_657 .
O1' Y1' O1' 77.73(10) 2_656 .
O1' Y1' O3' 165.11(7) 2_656 2_656
O1' Y1' O3' 101.27(7) . 2_656
O1' Y1' O3' 101.27(7) 2_656 .
O1' Y1' O3' 165.11(7) . .
O3' Y1' O3' 83.49(10) 2_656 .
O1' Y1' O2' 90.93(7) 2_656 .
O1' Y1' O2' 82.54(7) . .
O3' Y1' O2' 74.26(7) 2_656 .
O3' Y1' O2' 112.35(7) . .
O1' Y1' O2' 82.54(7) 2_656 2_656
O1' Y1' O2' 90.93(7) . 2_656
O3' Y1' O2' 112.35(7) 2_656 2_656
O3' Y1' O2' 74.26(7) . 2_656
O2' Y1' O2' 171.63(10) . 2_656
O1' Y1' Li2' 38.86(5) 2_656 .
O1' Y1' Li2' 38.86(5) . .
O3' Y1' Li2' 138.25(5) 2_656 .
O3' Y1' Li2' 138.25(5) . .
O2' Y1' Li2' 85.81(5) . .
O2' Y1' Li2' 85.81(5) 2_656 .
O1' Y1' Li1' 128.71(11) 2_656 .
O1' Y1' Li1' 94.19(11) . .
O3' Y1' Li1' 36.42(11) 2_656 .
O3' Y1' Li1' 97.79(11) . .
O2' Y1' Li1' 37.90(11) . .
O2' Y1' Li1' 148.71(11) 2_656 .
Li2' Y1' Li1' 116.65(10) . .
O1' Y1' Li1' 94.19(11) 2_656 2_656
O1' Y1' Li1' 128.71(11) . 2_656
O3' Y1' Li1' 97.79(11) 2_656 2_656
O3' Y1' Li1' 36.42(11) . 2_656
O2' Y1' Li1' 148.71(11) . 2_656
O2' Y1' Li1' 37.90(11) 2_656 2_656
Li2' Y1' Li1' 116.65(10) . 2_656
Li1' Y1' Li1' 126.7(2) . 2_656
O3' Li1' O2' 89.6(2) 2_656 .
O3' Li1' N2' 123.9(3) 2_656 .
O2' Li1' N2' 107.2(3) . .
O3' Li1' N1' 112.6(3) 2_656 .
O2' Li1' N1' 143.2(3) . .
N2' Li1' N1' 85.0(2) . .
O3' Li1' Y1' 44.64(13) 2_656 .
O2' Li1' Y1' 45.04(12) . .
N2' Li1' Y1' 124.9(2) . .
N1' Li1' Y1' 148.4(2) . .
O1' Li2' O1' 89.6(4) . 2_656
O1' Li2' N3' 147.30(11) . 2_656
O1' Li2' N3' 101.76(12) 2_656 2_656
O1' Li2' N3' 101.76(12) . .
O1' Li2' N3' 147.30(11) 2_656 .
N3' Li2' N3' 85.1(4) 2_656 .
O1' Li2' Y1' 44.82(18) . .
O1' Li2' Y1' 44.82(18) 2_656 .
N3' Li2' Y1' 137.46(19) 2_656 .
N3' Li2' Y1' 137.46(19) . .
O1' C1' C10' 121.7(2) . .
O1' C1' C2' 118.7(2) . .
C10' C1' C2' 119.6(2) . .
C3' C2' C1' 120.7(3) . .
C2' C3' C4' 121.5(3) . .
C3' C4' C9' 118.8(3) . .
C3' C4' C5' 122.2(3) . .
C9' C4' C5' 119.0(3) . .
C6' C5' C4' 121.3(3) . .
C5' C6' C7' 119.7(3) . .
C8' C7' C6' 121.0(3) . .
C7' C8' C9' 120.6(3) . .
C8' C9' C4' 118.3(3) . .
C8' C9' C10' 122.1(3) . .
C4' C9' C10' 119.5(3) . .
C1' C10' C9' 119.7(2) . .
C1' C10' C11' 119.6(2) . .
C9' C10' C11' 120.6(2) . .
C20' C11' C12' 119.3(2) . .
C20' C11' C10' 120.0(2) . .
C12' C11' C10' 120.6(2) . .
C13' C12' C17' 117.6(3) . .
C13' C12' C11' 122.2(3) . .
C17' C12' C11' 120.2(3) . .
C14' C13' C12' 121.6(3) . .
C13' C14' C15' 120.1(3) . .
C16' C15' C14' 120.1(3) . .
C15' C16' C17' 121.4(3) . .
C18' C17' C16' 122.3(3) . .
C18' C17' C12' 118.4(3) . .
C16' C17' C12' 119.2(3) . .
C19' C18' C17' 121.3(3) . .
C18' C19' C20' 121.2(3) . .
O2' C20' C11' 121.6(2) . .
O2' C20' C19' 118.8(2) . .
C11' C20' C19' 119.6(3) . .
O3' C21' C30' 122.0(2) . .
O3' C21' C22' 118.4(2) . .
C30' C21' C22' 119.6(3) . .
C23' C22' C21' 121.2(3) . .
C22' C23' C24' 121.4(3) . .
C25' C24' C23' 122.4(3) . .
C25' C24' C29' 119.2(3) . .
C23' C24' C29' 118.4(3) . .
C26' C25' C24' 121.4(3) . .
C25' C26' C27' 120.3(3) . .
C28' C27' C26' 120.0(3) . .
C27' C28' C29' 121.0(3) . .
C28' C29' C24' 118.1(3) . .
C28' C29' C30' 122.0(3) . .
C24' C29' C30' 119.8(3) . .
C21' C30' C29' 119.3(2) . .
C21' C30' C30' 120.8(2) . 2_656
C29' C30' C30' 119.9(2) . 2_656
C32' C31' N1' 112.6(4) . .
N2' C32' C31' 110.1(4) . .
C35' C35' N3' 120.7(5) 2_656 .
C33' N1' C31' 109.7(3) . .
C33' N1' Li1' 117.0(3) . .
C31' N1' Li1' 102.1(3) . .
C32' N2' C34' 111.5(4) . .
C32' N2' Li1' 105.4(3) . .
C34' N2' Li1' 116.9(3) . .
C36' N3' C35' 110.5(5) . .
C36' N3' Li2' 116.9(3) . .
C35' N3' Li2' 103.4(4) . .
C1' O1' Li2' 134.0(2) . .
C1' O1' Y1' 116.82(16) . .
Li2' O1' Y1' 96.31(19) . .
C20' O2' Li1' 130.3(2) . .
C20' O2' Y1' 121.33(16) . .
Li1' O2' Y1' 97.06(17) . .
C21' O3' Li1' 135.4(2) . 2_656
C21' O3' Y1' 120.87(16) . .
Li1' O3' Y1' 98.94(18) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.2311(19) 2_657
Y1 O1 2.2311(19) .
Y1 O3 2.241(2) 2_657
Y1 O3 2.241(2) .
Y1 O2 2.2529(18) 2_657
Y1 O2 2.2529(18) .
Y1 Li2 3.105(8) .
Y1 Li1 3.121(5) .
Y1 Li1 3.121(5) 2_657
Li1 O3 1.888(6) 2_657
Li1 O2 1.921(6) .
Li1 N1 2.056(6) .
Li1 N2 2.119(7) .
Li2 O1 1.943(6) 2_657
Li2 O1 1.943(6) .
Li2 N3 2.120(7) .
Li2 N3 2.120(7) 2_657
C1 O1 1.339(3) .
C1 C10 1.389(4) .
C1 C2 1.421(4) .
C2 C3 1.357(4) .
C3 C4 1.416(5) .
C4 C9 1.414(4) .
C4 C5 1.424(5) .
C5 C6 1.366(5) .
C6 C7 1.386(5) .
C7 C8 1.370(4) .
C8 C9 1.418(4) .
C9 C10 1.428(4) .
C10 C11 1.490(4) .
C11 C20 1.387(4) .
C11 C12 1.430(4) .
C12 C17 1.418(4) .
C12 C13 1.421(4) .
C13 C14 1.361(4) .
C14 C15 1.392(6) .
C15 C16 1.357(6) .
C16 C17 1.429(5) .
C17 C18 1.403(5) .
C18 C19 1.362(5) .
C19 C20 1.432(4) .
C20 O2 1.332(3) .
C21 O3 1.332(4) .
C21 C30 1.396(4) .
C21 C22 1.428(4) .
C22 C23 1.344(5) .
C23 C24 1.423(4) .
C24 C25 1.410(5) .
C24 C29 1.422(4) .
C25 C26 1.359(5) .
C26 C27 1.402(5) .
C27 C28 1.384(4) .
C28 C29 1.409(4) .
C29 C30 1.433(4) .
C30 C30 1.500(5) 2_657
C31 C32 1.432(7) .
C31 N1 1.461(6) .
C32 N2 1.422(6) .
C33 N1 1.407(6) .
C34 N2 1.444(6) .
C35 C35 1.211(16) 2_657
C35 N3 1.420(8) .
C36 N3 1.435(7) .
O3 Li1 1.888(6) 2_657
Y1' O1' 2.2370(19) 2_656
Y1' O1' 2.2370(19) .
Y1' O3' 2.248(2) 2_656
Y1' O3' 2.248(2) .
Y1' O2' 2.2538(17) .
Y1' O2' 2.2538(17) 2_656
Y1' Li2' 3.154(9) .
Y1' Li1' 3.161(5) .
Y1' Li1' 3.161(5) 2_656
Li1' O3' 1.900(6) 2_656
Li1' O2' 1.957(5) .
Li1' N2' 2.112(6) .
Li1' N1' 2.112(6) .
Li2' O1' 1.991(6) .
Li2' O1' 1.991(6) 2_656
Li2' N3' 2.099(7) 2_656
Li2' N3' 2.099(7) .
C1' O1' 1.336(3) .
C1' C10' 1.387(4) .
C1' C2' 1.429(4) .
C2' C3' 1.354(4) .
C3' C4' 1.413(5) .
C4' C9' 1.417(4) .
C4' C5' 1.424(4) .
C5' C6' 1.350(5) .
C6' C7' 1.403(5) .
C7' C8' 1.370(4) .
C8' C9' 1.416(4) .
C9' C10' 1.435(4) .
C10' C11' 1.494(4) .
C11' C20' 1.392(4) .
C11' C12' 1.434(4) .
C12' C13' 1.419(4) .
C12' C17' 1.422(4) .
C13' C14' 1.372(4) .
C14' C15' 1.401(5) .
C15' C16' 1.359(5) .
C16' C17' 1.417(4) .
C17' C18' 1.413(4) .
C18' C19' 1.359(4) .
C19' C20' 1.424(4) .
C20' O2' 1.339(3) .
C21' O3' 1.336(3) .
C21' C30' 1.382(4) .
C21' C22' 1.432(4) .
C22' C23' 1.347(4) .
C23' C24' 1.413(5) .
C24' C25' 1.404(4) .
C24' C29' 1.426(4) .
C25' C26' 1.361(5) .
C26' C27' 1.398(5) .
C27' C28' 1.383(4) .
C28' C29' 1.414(4) .
C29' C30' 1.438(4) .
C30' C30' 1.497(5) 2_656
C31' C32' 1.457(7) .
C31' N1' 1.504(5) .
C32' N2' 1.421(5) .
C33' N1' 1.445(5) .
C34' N2' 1.477(5) .
C35' C35' 1.268(13) 2_656
C35' N3' 1.449(8) .
C36' N3' 1.448(6) .
O3' Li1' 1.900(6) 2_656
