#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033957.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_7033957
loop_
_publ_author_name
'Kissel, Alexander A.'
'Mahrova, Tatyana V.'
'Lyubov, Dmitry M.'
'Cherkasov, Anton V.'
'Fukin, Georgy K.'
'Trifonov, Alexander A.'
'Del Rosal, Iker'
'Maron, Laurent'
_publ_section_title
;
 Metallacyclic yttrium alkyl and hydrido complexes: synthesis, structures
 and catalytic activity in intermolecular olefin hydrophosphination and
 hydroamination.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12137
_journal_page_last               12148
_journal_paper_doi               10.1039/c5dt00129c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C111 H189 Li2 N6 O16 Y3'
_chemical_formula_weight         2144.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-17 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5905(7)
_cell_length_b                   16.5905(7)
_cell_length_c                   74.717(3)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     17810.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            52002
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.6595
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6888
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1239P)²+6.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                7248
_reflns_number_total             8606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00129c2.cif
_cod_data_source_block           ymeli1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033954--7033957.cif.
;
_cod_original_cell_volume        17810.1(13)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7033957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Y1 Y -0.237629(18) 0.472000(19) 0.022623(6) 0.02598(6) Uani 1 1 d . . .
N1 N -0.17481(18) 0.60656(19) 0.00678(4) 0.0334(7) Uani 1 1 d . . .
N2 N -0.12905(19) 0.5737(2) 0.04196(4) 0.0349(8) Uani 1 1 d . . .
O1 O -0.3333 0.3333 0.03313(5) 0.0260(8) Uani 1 3 d S . .
O2 O -0.18156(16) 0.38389(16) 0.01202(4) 0.0386(7) Uani 1 1 d . . .
C1 C -0.19920(17) 0.65399(18) -0.00576(3) 0.0368(9) Uani 1 1 d G . .
C2 C -0.2197(2) 0.6253(2) -0.02347(3) 0.0474(12) Uani 1 1 d G A .
C3 C -0.2495(3) 0.6707(4) -0.03506(4) 0.0548(13) Uani 1 1 d G . .
H3A H -0.2635 0.6499 -0.0471 0.066 Uiso 1 1 calc R . .
C4 C -0.2592(3) 0.7435(3) -0.02976(7) 0.0638(14) Uani 1 1 d G . .
H4A H -0.2798 0.7730 -0.0380 0.077 Uiso 1 1 calc R . .
C5 C -0.2392(3) 0.7743(3) -0.01245(7) 0.0560(12) Uani 1 1 d G . .
H5A H -0.2449 0.8261 -0.0088 0.067 Uiso 1 1 calc R . .
C6 C -0.2102(3) 0.7305(3) -0.00005(6) 0.0447(10) Uani 1 1 d G . .
C7 C -0.2109(3) 0.5449(3) -0.03034(6) 0.0626(7) Uani 1 1 d D . .
H7A H -0.1855 0.5260 -0.0200 0.075 Uiso 0.582(8) 1 calc PR A 1
H7B H -0.1924 0.5183 -0.0202 0.075 Uiso 0.418(8) 1 d PR A 2
C8 C -0.1355(5) 0.5765(7) -0.04499(11) 0.0813(10) Uani 0.582(8) 1 d PD A 1
H8A H -0.1654 0.5592 -0.0568 0.122 Uiso 0.582(8) 1 calc PR A 1
H8B H -0.0984 0.5463 -0.0431 0.122 Uiso 0.582(8) 1 calc PR A 1
H8C H -0.0950 0.6442 -0.0444 0.122 Uiso 0.582(8) 1 calc PR A 1
C9 C -0.3016(6) 0.4590(6) -0.03495(18) 0.0862(11) Uani 0.582(8) 1 d PD A 1
H9A H -0.3470 0.4464 -0.0254 0.129 Uiso 0.582(8) 1 calc PR A 1
H9B H -0.2917 0.4059 -0.0362 0.129 Uiso 0.582(8) 1 calc PR A 1
H9C H -0.3253 0.4690 -0.0463 0.129 Uiso 0.582(8) 1 calc PR A 1
C8' C -0.1176(5) 0.5573(9) -0.0361(2) 0.0813(10) Uani 0.418(8) 1 d PD A 2
H8'A H -0.0745 0.5797 -0.0259 0.122 Uiso 0.418(8) 1 calc PR A 2
H8'B H -0.0921 0.6028 -0.0458 0.122 Uiso 0.418(8) 1 calc PR A 2
H8'C H -0.1258 0.4976 -0.0402 0.122 Uiso 0.418(8) 1 calc PR A 2
C9' C -0.2718(9) 0.4975(9) -0.04679(13) 0.0862(11) Uani 0.418(8) 1 d PD A 2
H9'A H -0.3376 0.4665 -0.0433 0.129 Uiso 0.418(8) 1 calc PR A 2
H9'B H -0.2571 0.4513 -0.0516 0.129 Uiso 0.418(8) 1 calc PR A 2
H9'C H -0.2597 0.5444 -0.0560 0.129 Uiso 0.418(8) 1 calc PR A 2
C10 C -0.1912(4) 0.7646(3) 0.01894(7) 0.0626(7) Uani 1 1 d . . .
H10A H -0.1882 0.7155 0.0262 0.075 Uiso 1 1 calc R . .
C11 C -0.2696(4) 0.7769(4) 0.02681(9) 0.0813(10) Uani 1 1 d . . .
H11A H -0.3290 0.7187 0.0256 0.122 Uiso 1 1 calc R . .
H11B H -0.2728 0.8267 0.0204 0.122 Uiso 1 1 calc R . .
H11C H -0.2572 0.7932 0.0395 0.122 Uiso 1 1 calc R . .
C12 C -0.0980(5) 0.8521(4) 0.02070(11) 0.0862(11) Uani 1 1 d . . .
H12A H -0.0495 0.8416 0.0156 0.129 Uiso 1 1 calc R . .
H12B H -0.0846 0.8687 0.0334 0.129 Uiso 1 1 calc R . .
H12C H -0.0992 0.9029 0.0142 0.129 Uiso 1 1 calc R . .
C13 C -0.0810(2) 0.6522(2) 0.01326(5) 0.0345(9) Uani 1 1 d . . .
C14 C -0.0601(2) 0.6342(2) 0.02990(5) 0.0378(9) Uani 1 1 d . . .
C15 C -0.0061(3) 0.7078(3) -0.00028(6) 0.0474(11) Uani 1 1 d . . .
H15A H 0.0308 0.7724 0.0038 0.071 Uiso 1 1 calc R . .
H15B H -0.0348 0.7061 -0.0118 0.071 Uiso 1 1 calc R . .
H15C H 0.0344 0.6809 -0.0016 0.071 Uiso 1 1 calc R . .
C16 C 0.0410(3) 0.6692(3) 0.03510(6) 0.0485(11) Uani 1 1 d . . .
H16A H 0.0743 0.7373 0.0359 0.073 Uiso 1 1 calc R . .
H16B H 0.0705 0.6499 0.0260 0.073 Uiso 1 1 calc R . .
H16C H 0.0431 0.6429 0.0467 0.073 Uiso 1 1 calc R . .
C17 C -0.1078(2) 0.5804(2) 0.06058(4) 0.0420(10) Uani 1 1 d G . .
C18 C -0.1018(3) 0.5082(2) 0.06871(5) 0.0634(15) Uani 1 1 d G . .
C19 C -0.0900(4) 0.5086(4) 0.08714(5) 0.084(2) Uani 1 1 d G . .
H19A H -0.0870 0.4585 0.0926 0.101 Uiso 1 1 calc R . .
C20 C -0.0824(4) 0.5811(4) 0.09762(6) 0.0729(19) Uani 1 1 d G . .
H20A H -0.0775 0.5792 0.1103 0.087 Uiso 1 1 calc R . .
C21 C -0.0820(4) 0.6564(4) 0.08952(7) 0.0698(16) Uani 1 1 d G . .
H21A H -0.0735 0.7075 0.0966 0.084 Uiso 1 1 calc R . .
C22 C -0.0939(3) 0.6584(3) 0.07082(6) 0.0496(12) Uani 1 1 d G . .
C23 C -0.0947(3) 0.4310(3) 0.05694(7) 0.0626(7) Uani 1 1 d D . .
H23A H -0.1036 0.4424 0.0441 0.075 Uiso 1 1 calc R . .
C24 C -0.0037(4) 0.4353(4) 0.05823(9) 0.0813(10) Uani 1 1 d . . .
H24A H -0.0047 0.3857 0.0509 0.122 Uiso 1 1 calc R . .
H24B H 0.0086 0.4271 0.0707 0.122 Uiso 1 1 calc R . .
H24C H 0.0455 0.4959 0.0539 0.122 Uiso 1 1 calc R . .
C25 C -0.1732(5) 0.3363(4) 0.06182(9) 0.0862(11) Uani 1 1 d D . .
H25A H -0.1686 0.2890 0.0548 0.129 Uiso 1 1 calc R . .
H25B H -0.2327 0.3331 0.0593 0.129 Uiso 1 1 calc R . .
H25C H -0.1695 0.3249 0.0746 0.129 Uiso 1 1 calc R . .
C26 C -0.0902(3) 0.7430(3) 0.06256(7) 0.0626(7) Uani 1 1 d D . .
H26A H -0.1037 0.7316 0.0495 0.075 Uiso 1 1 calc R . .
C27 C -0.1690(4) 0.7570(4) 0.07165(9) 0.0813(10) Uani 1 1 d . . .
H27A H -0.2297 0.7008 0.0699 0.122 Uiso 1 1 calc R . .
H27B H -0.1696 0.8103 0.0662 0.122 Uiso 1 1 calc R . .
H27C H -0.1563 0.7685 0.0845 0.122 Uiso 1 1 calc R . .
C28 C 0.0060(4) 0.8295(4) 0.06500(10) 0.0862(11) Uani 1 1 d D . .
H28A H 0.0531 0.8192 0.0592 0.129 Uiso 1 1 calc R . .
H28B H 0.0201 0.8410 0.0778 0.129 Uiso 1 1 calc R . .
H28C H 0.0064 0.8834 0.0596 0.129 Uiso 1 1 calc R . .
C29 C -0.0915(3) 0.4207(3) 0.00516(7) 0.0516(12) Uani 1 1 d . . .
H29A H -0.0817 0.3698 0.0013 0.077 Uiso 1 1 calc R . .
H29B H -0.0461 0.4572 0.0145 0.077 Uiso 1 1 calc R . .
H29C H -0.0836 0.4609 -0.0051 0.077 Uiso 1 1 calc R . .
Li1 Li -0.3333 0.3333 0.14927(16) 0.078(5) Uani 1 3 d SD . .
O1S O -0.2810(3) 0.4590(2) 0.13463(6) 0.1133(10) Uani 1 1 d D . .
O2S O -0.2274(3) 0.4331(2) 0.16561(6) 0.1133(10) Uani 1 1 d D . .
C1S C -0.3279(5) 0.4768(6) 0.12027(11) 0.164(2) Uani 1 1 d D . .
H1SA H -0.2878 0.5398 0.1157 0.246 Uiso 1 1 calc R . .
H1SB H -0.3861 0.4711 0.1247 0.246 Uiso 1 1 calc R . .
H1SC H -0.3418 0.4315 0.1107 0.246 Uiso 1 1 calc R . .
C2S C -0.2217(3) 0.5441(3) 0.14415(8) 0.174(3) Uani 1 1 d D . .
H2SA H -0.2591 0.5647 0.1510 0.209 Uiso 1 1 calc R . .
H2SB H -0.1808 0.5942 0.1358 0.209 Uiso 1 1 calc R . .
C3S C -0.1642(4) 0.5197(4) 0.15670(10) 0.174(3) Uani 1 1 d D . .
H3SA H -0.1172 0.5127 0.1498 0.209 Uiso 1 1 calc R . .
H3SB H -0.1315 0.5698 0.1656 0.209 Uiso 1 1 calc R . .
C4S C -0.1736(4) 0.4161(6) 0.17876(12) 0.164(2) Uani 1 1 d D . .
H4SA H -0.1282 0.4751 0.1843 0.246 Uiso 1 1 calc R . .
H4SB H -0.1408 0.3878 0.1729 0.246 Uiso 1 1 calc R . .
H4SC H -0.2153 0.3738 0.1880 0.246 Uiso 1 1 calc R . .
Li2 Li 0.3333 0.6667 0.09720(14) 0.052(3) Uani 1 3 d SD . .
O3S O 0.2363(2) 0.6785(3) 0.08034(6) 0.1133(10) Uani 1 1 d D . .
O4S O 0.2116(2) 0.5858(2) 0.11184(6) 0.1133(10) Uani 1 1 d D . .
C5S C 0.2619(7) 0.7549(4) 0.06798(11) 0.164(2) Uani 1 1 d D . .
H5SA H 0.2064 0.7454 0.0615 0.246 Uiso 1 1 calc R . .
H5SB H 0.3078 0.7573 0.0594 0.246 Uiso 1 1 calc R . .
H5SC H 0.2887 0.8136 0.0746 0.246 Uiso 1 1 calc R . .
C6S C 0.1474(3) 0.6425(3) 0.08915(9) 0.174(3) Uani 1 1 d D . .
H6SA H 0.0977 0.6235 0.0801 0.209 Uiso 1 1 calc R . .
H6SB H 0.1477 0.6918 0.0967 0.209 Uiso 1 1 calc R . .
C7S C 0.1273(2) 0.5582(4) 0.10095(9) 0.174(3) Uani 1 1 d D . .
H7SA H 0.0730 0.5414 0.1088 0.209 Uiso 1 1 calc R . .
H7SB H 0.1135 0.5038 0.0934 0.209 Uiso 1 1 calc R . .
C8S C 0.1746(7) 0.4964(3) 0.12051(12) 0.164(2) Uani 1 1 d D . .
H8SA H 0.1140 0.4788 0.1258 0.246 Uiso 1 1 calc R . .
H8SB H 0.2176 0.5001 0.1299 0.246 Uiso 1 1 calc R . .
H8SC H 0.1670 0.4495 0.1117 0.246 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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'
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 O2 76.09(7) . .
O1 Y1 N2 116.32(12) . .
O2 Y1 N2 106.10(11) . .
O1 Y1 N1 163.32(10) . .
O2 Y1 N1 108.79(11) . .
N2 Y1 N1 78.28(10) . .
O1 Y1 O2 74.28(8) . 2_565
O2 Y1 O2 115.17(13) . 2_565
N2 Y1 O2 138.71(11) . 2_565
N1 Y1 O2 89.41(10) . 2_565
O1 Y1 C14 141.38(11) . .
O2 Y1 C14 96.46(10) . .
N2 Y1 C14 28.71(11) . .
N1 Y1 C14 55.02(11) . .
O2 Y1 C14 139.31(11) 2_565 .
O1 Y1 C13 167.57(9) . .
O2 Y1 C13 97.89(10) . .
N2 Y1 C13 54.37(10) . .
N1 Y1 C13 29.03(10) . .
O2 Y1 C13 118.12(11) 2_565 .
C14 Y1 C13 27.29(11) . .
O1 Y1 Y1 36.08(5) . 2_565
O2 Y1 Y1 94.74(5) . 2_565
N2 Y1 Y1 139.54(7) . 2_565
N1 Y1 Y1 127.41(7) . 2_565
O2 Y1 Y1 38.26(7) 2_565 2_565
C14 Y1 Y1 166.56(8) . 2_565
C13 Y1 Y1 156.35(8) . 2_565
O1 Y1 Y1 36.08(5) . 3_455
O2 Y1 Y1 40.07(6) . 3_455
N2 Y1 Y1 119.13(9) . 3_455
N1 Y1 Y1 145.31(8) . 3_455
O2 Y1 Y1 93.15(7) 2_565 3_455
C14 Y1 Y1 127.12(9) . 3_455
C13 Y1 Y1 137.35(8) . 3_455
Y1 Y1 Y1 60.0 2_565 3_455
C13 N1 C1 118.0(2) . .
C13 N1 Y1 100.8(2) . .
C1 N1 Y1 141.17(18) . .
C14 N2 C17 119.2(3) . .
C14 N2 Y1 100.5(2) . .
C17 N2 Y1 138.8(2) . .
Y1 O1 Y1 107.84(10) 3_455 .
Y1 O1 Y1 107.84(10) 3_455 2_565
Y1 O1 Y1 107.84(10) . 2_565
C29 O2 Y1 123.2(2) . .
C29 O2 Y1 133.1(3) . 3_455
Y1 O2 Y1 101.67(10) . 3_455
C2 C1 C6 117.9(2) . .
C2 C1 N1 122.1(2) . .
C6 C1 N1 119.8(3) . .
C1 C2 C3 120.0 . .
C1 C2 C7 120.9(2) . .
C3 C2 C7 119.1(2) . .
C4 C3 C2 122.3(3) . .
C5 C4 C3 119.6(4) . .
C6 C5 C4 120.8(5) . .
C5 C6 C1 119.4(4) . .
C5 C6 C10 119.3(4) . .
C1 C6 C10 121.3(4) . .
C2 C7 C9 114.9(6) . .
C2 C7 C8' 121.4(6) . .
C9 C7 C8' 122.3(7) . .
C2 C7 C9' 113.3(7) . .
C9 C7 C9' 40.7(7) . .
C8' C7 C9' 102.1(8) . .
C2 C7 C8 111.2(5) . .
C9 C7 C8 114.6(7) . .
C8' C7 C8 32.4(7) . .
C9' C7 C8 79.6(6) . .
C12 C10 C6 111.5(5) . .
C12 C10 C11 111.7(5) . .
C6 C10 C11 112.4(4) . .
C14 C13 N1 121.3(3) . .
C14 C13 C15 121.6(3) . .
N1 C13 C15 116.2(3) . .
C14 C13 Y1 75.45(19) . .
N1 C13 Y1 50.19(15) . .
C15 C13 Y1 146.3(3) . .
C13 C14 N2 122.4(3) . .
C13 C14 C16 120.0(3) . .
N2 C14 C16 117.1(3) . .
C13 C14 Y1 77.26(19) . .
N2 C14 Y1 50.75(15) . .
C16 C14 Y1 145.1(3) . .
C18 C17 C22 120.1(3) . .
C18 C17 N2 118.8(3) . .
C22 C17 N2 121.1(3) . .
C19 C18 C17 120.0 . .
C19 C18 C23 118.7(3) . .
C17 C18 C23 120.8(3) . .
C18 C19 C20 120.9(3) . .
C21 C20 C19 119.6(4) . .
C20 C21 C22 121.0(5) . .
C21 C22 C17 118.1(4) . .
C21 C22 C26 119.1(4) . .
C17 C22 C26 122.8(4) . .
C24 C23 C25 111.4(5) . .
C24 C23 C18 114.0(4) . .
C25 C23 C18 109.3(5) . .
C22 C26 C28 111.2(5) . .
C22 C26 C27 107.9(4) . .
C28 C26 C27 111.2(5) . .
O2S Li1 O2S 89.6(4) 3_455 .
O2S Li1 O2S 89.6(4) 3_455 2_565
O2S Li1 O2S 89.6(4) . 2_565
O2S Li1 O1S 75.81(15) 3_455 3_455
O2S Li1 O1S 101.37(19) . 3_455
O2S Li1 O1S 161.5(2) 2_565 3_455
O2S Li1 O1S 101.37(19) 3_455 2_565
O2S Li1 O1S 161.5(2) . 2_565
O2S Li1 O1S 75.81(15) 2_565 2_565
O1S Li1 O1S 95.7(4) 3_455 2_565
O2S Li1 O1S 161.5(2) 3_455 .
O2S Li1 O1S 75.81(15) . .
O2S Li1 O1S 101.37(19) 2_565 .
O1S Li1 O1S 95.7(4) 3_455 .
O1S Li1 O1S 95.7(4) 2_565 .
C1S O1S C2S 109.9(5) . .
C1S O1S Li1 126.1(4) . .
C2S O1S Li1 116.9(4) . .
C4S O2S C3S 107.1(4) . .
C4S O2S Li1 126.6(4) . .
C3S O2S Li1 114.8(4) . .
O1S C2S C3S 104.7(5) . .
O2S C3S C2S 107.9(4) . .
O4S Li2 O4S 95.1(4) 3_565 .
O4S Li2 O4S 95.1(4) 3_565 2_665
O4S Li2 O4S 95.1(4) . 2_665
O4S Li2 O3S 96.63(18) 3_565 .
O4S Li2 O3S 80.55(15) . .
O4S Li2 O3S 167.8(3) 2_665 .
O4S Li2 O3S 80.55(15) 3_565 3_565
O4S Li2 O3S 167.8(3) . 3_565
O4S Li2 O3S 96.63(18) 2_665 3_565
O3S Li2 O3S 88.6(4) . 3_565
O4S Li2 O3S 167.8(3) 3_565 2_665
O4S Li2 O3S 96.63(18) . 2_665
O4S Li2 O3S 80.55(15) 2_665 2_665
O3S Li2 O3S 88.6(4) . 2_665
O3S Li2 O3S 88.6(4) 3_565 2_665
C6S O3S C5S 116.5(6) . .
C6S O3S Li2 110.8(4) . .
C5S O3S Li2 123.6(4) . .
C8S O4S C7S 94.5(5) . .
C8S O4S Li2 132.2(6) . .
C7S O4S Li2 111.8(4) . .
O3S C6S C7S 110.5(4) . .
O4S C7S C6S 106.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.1857(14) .
Y1 O2 2.234(3) .
Y1 N2 2.267(3) .
Y1 N1 2.268(3) .
Y1 O2 2.322(2) 2_565
Y1 C14 2.879(3) .
Y1 C13 2.901(3) .
Y1 Y1 3.5331(5) 2_565
Y1 Y1 3.5331(5) 3_455
N1 C13 1.433(4) .
N1 C1 1.407(4) .
N2 C14 1.407(5) .
N2 C17 1.426(4) .
O1 Y1 2.1857(14) 3_455
O1 Y1 2.1857(14) 2_565
O2 C29 1.399(5) .
O2 Y1 2.322(2) 3_455
C1 C2 1.3900 .
C1 C6 1.434(6) .
C2 C3 1.3900 .
C2 C7 1.504(6) .
C3 C4 1.356(8) .
C4 C5 1.370(7) .
C5 C6 1.403(6) .
C6 C10 1.502(7) .
C7 C9 1.507(7) .
C7 C8' 1.517(8) .
C7 C9' 1.535(8) .
C7 C8 1.543(7) .
C10 C12 1.507(7) .
C10 C11 1.532(9) .
C13 C14 1.364(5) .
C13 C15 1.507(5) .
C14 C16 1.525(5) .
C17 C18 1.3900 .
C17 C22 1.421(6) .
C18 C19 1.3900 .
C18 C23 1.606(7) .
C19 C20 1.388(9) .
C20 C21 1.385(9) .
C21 C22 1.414(6) .
C22 C26 1.506(7) .
C23 C24 1.479(9) .
C23 C25 1.501(6) .
C26 C28 1.533(6) .
C26 C27 1.590(9) .
Li1 O2S 2.100(8) 3_455
Li1 O2S 2.100(8) .
Li1 O2S 2.100(8) 2_565
Li1 O1S 2.118(7) 3_455
Li1 O1S 2.118(7) 2_565
Li1 O1S 2.118(7) .
O1S C1S 1.440(4) .
O1S C2S 1.442(4) .
O2S C4S 1.447(4) .
O2S C3S 1.449(4) .
C2S C3S 1.529(5) .
Li2 O4S 2.090(7) 3_565
Li2 O4S 2.090(7) .
Li2 O4S 2.090(7) 2_665
Li2 O3S 2.130(7) .
Li2 O3S 2.130(7) 3_565
Li2 O3S 2.130(7) 2_665
O3S C6S 1.443(4) .
O3S C5S 1.449(4) .
O4S C8S 1.445(4) .
O4S C7S 1.479(4) .
C6S C7S 1.542(4) .
